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 2opp_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK KKDSTKWRKL VDFRELNKRT QDFWXXXXXX PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWXX XXXXXXXXXE PPFLWXXYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE ARXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQLEK 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.145 176.117 0.047 0.000 1.063 5 I CA 0.000 61.326 61.300 0.044 0.000 1.566 5 I CB 0.000 38.023 38.000 0.038 0.000 1.214 6 E N 1.458 121.688 120.200 0.050 0.000 2.153 6 E HA -0.114 4.238 4.350 0.004 0.000 0.194 6 E C 0.725 177.360 176.600 0.057 0.000 0.988 6 E CA 1.455 57.886 56.400 0.051 0.000 0.811 6 E CB -0.132 29.602 29.700 0.056 0.000 0.746 6 E HN 0.688 nan 8.360 nan 0.000 0.466 7 T N -1.047 113.546 114.554 0.065 0.000 2.856 7 T HA 0.008 4.360 4.350 0.004 0.000 0.329 7 T C 0.304 175.045 174.700 0.069 0.000 1.094 7 T CA -0.485 61.659 62.100 0.074 0.000 1.112 7 T CB 0.893 69.809 68.868 0.081 0.000 1.009 7 T HN -0.191 nan 8.240 nan 0.000 0.550 8 V N 5.460 125.419 119.914 0.074 0.000 2.407 8 V HA 0.384 4.506 4.120 0.004 0.000 0.278 8 V C -1.729 174.415 176.094 0.084 0.000 1.037 8 V CA -1.886 60.457 62.300 0.072 0.000 0.900 8 V CB 1.151 33.014 31.823 0.065 0.000 0.983 8 V HN 0.891 nan 8.190 nan 0.000 0.459 9 P HA 0.177 nan 4.420 nan 0.000 0.269 9 P C -0.740 176.613 177.300 0.089 0.000 1.252 9 P CA 0.183 63.336 63.100 0.089 0.000 0.780 9 P CB 0.931 32.678 31.700 0.078 0.000 0.829 10 V N 4.724 124.688 119.914 0.083 0.000 2.769 10 V HA 0.557 4.679 4.120 0.004 0.000 0.312 10 V C 0.453 176.608 176.094 0.102 0.000 1.058 10 V CA -0.601 61.713 62.300 0.023 0.000 0.952 10 V CB 2.205 33.930 31.823 -0.162 0.000 1.019 10 V HN 0.450 nan 8.190 nan 0.000 0.445 11 K N 2.112 122.563 120.400 0.085 0.000 2.466 11 K HA 0.660 4.982 4.320 0.004 0.000 0.260 11 K C -1.226 175.480 176.600 0.176 0.000 1.011 11 K CA -0.827 55.577 56.287 0.194 0.000 0.871 11 K CB 2.762 35.313 32.500 0.086 0.000 1.404 11 K HN 0.413 nan 8.250 nan 0.000 0.450 12 L N 1.441 122.745 121.223 0.134 0.000 2.439 12 L HA 0.345 4.688 4.340 0.004 0.000 0.259 12 L C 0.758 177.599 176.870 -0.047 0.000 1.129 12 L CA -0.661 54.188 54.840 0.015 0.000 0.803 12 L CB 0.335 42.296 42.059 -0.163 0.000 1.161 12 L HN 0.338 nan 8.230 nan 0.000 0.462 13 K N 1.010 121.362 120.400 -0.079 0.000 2.397 13 K HA 0.087 4.410 4.320 0.004 0.000 0.265 13 K C -2.261 174.293 176.600 -0.076 0.000 0.982 13 K CA -1.294 54.931 56.287 -0.102 0.000 0.931 13 K CB -0.219 32.218 32.500 -0.104 0.000 0.943 13 K HN 0.268 nan 8.250 nan 0.000 0.501 14 P HA -0.089 nan 4.420 nan 0.000 0.264 14 P C 0.605 177.882 177.300 -0.039 0.000 1.193 14 P CA 0.979 64.048 63.100 -0.051 0.000 0.763 14 P CB 0.520 32.187 31.700 -0.055 0.000 0.810 15 G N 2.329 111.116 108.800 -0.023 0.000 2.320 15 G HA2 -0.268 3.694 3.960 0.004 0.000 0.242 15 G HA3 -0.268 3.694 3.960 0.004 0.000 0.242 15 G C 0.331 175.223 174.900 -0.013 0.000 1.033 15 G CA -0.178 44.915 45.100 -0.013 0.000 0.620 15 G HN 0.458 nan 8.290 nan 0.000 0.517 16 M N 1.125 120.705 119.600 -0.033 0.000 2.252 16 M HA 0.438 4.920 4.480 0.004 0.000 0.333 16 M C 0.222 176.485 176.300 -0.062 0.000 1.111 16 M CA 0.373 55.646 55.300 -0.046 0.000 1.140 16 M CB 0.604 33.161 32.600 -0.071 0.000 1.538 16 M HN 0.337 nan 8.290 nan 0.000 0.448 17 D N 0.558 120.935 120.400 -0.039 0.000 2.467 17 D HA 0.603 5.245 4.640 0.004 0.000 0.245 17 D C -0.090 176.138 176.300 -0.120 0.000 1.038 17 D CA -0.212 53.783 54.000 -0.008 0.000 1.038 17 D CB 1.423 42.308 40.800 0.141 0.000 1.278 17 D HN 0.670 nan 8.370 nan 0.000 0.564 18 G N 0.235 108.923 108.800 -0.186 0.000 2.664 18 G HA2 0.341 4.303 3.960 0.004 0.000 0.242 18 G HA3 0.341 4.303 3.960 0.004 0.000 0.242 18 G C -2.191 172.754 174.900 0.076 0.000 1.225 18 G CA -0.793 44.033 45.100 -0.456 0.000 0.849 18 G HN 0.463 nan 8.290 nan 0.000 0.581 19 P HA 0.260 nan 4.420 nan 0.000 0.279 19 P C -0.918 176.562 177.300 0.299 0.000 1.239 19 P CA -0.213 62.998 63.100 0.185 0.000 0.789 19 P CB 1.250 33.043 31.700 0.155 0.000 0.933 20 K N 2.154 122.685 120.400 0.218 0.000 2.877 20 K HA 0.325 4.647 4.320 0.004 0.000 0.176 20 K C -0.600 176.077 176.600 0.130 0.000 1.075 20 K CA -0.602 55.786 56.287 0.169 0.000 0.939 20 K CB 1.053 33.625 32.500 0.120 0.000 1.237 20 K HN 0.232 nan 8.250 nan 0.000 0.607 21 V N 1.622 121.619 119.914 0.139 0.000 2.509 21 V HA 0.175 4.298 4.120 0.004 0.000 0.284 21 V C 0.414 176.579 176.094 0.119 0.000 1.047 21 V CA -0.745 61.634 62.300 0.132 0.000 0.952 21 V CB 1.403 33.312 31.823 0.144 0.000 0.988 21 V HN 0.405 nan 8.190 nan 0.000 0.469 22 K N 2.928 123.404 120.400 0.126 0.000 2.368 22 K HA 0.181 4.503 4.320 0.004 0.000 0.282 22 K C 0.021 176.703 176.600 0.138 0.000 1.035 22 K CA -0.255 56.098 56.287 0.110 0.000 0.973 22 K CB 0.532 33.100 32.500 0.112 0.000 0.957 22 K HN 0.695 nan 8.250 nan 0.000 0.474 23 Q N 4.806 124.654 119.800 0.080 0.000 2.295 23 Q HA 0.031 4.374 4.340 0.004 0.000 0.259 23 Q C -1.245 174.819 176.000 0.107 0.000 0.976 23 Q CA -0.262 55.578 55.803 0.062 0.000 0.923 23 Q CB 0.502 29.234 28.738 -0.010 0.000 1.185 23 Q HN 0.583 nan 8.270 nan 0.000 0.410 24 W N 7.357 128.679 121.300 0.037 0.000 2.181 24 W HA 0.189 4.850 4.660 0.003 0.000 0.335 24 W C -2.163 174.370 176.519 0.022 0.000 1.310 24 W CA -1.624 55.778 57.345 0.094 0.000 1.226 24 W CB 0.759 30.378 29.460 0.264 0.000 1.155 24 W HN 0.587 nan 8.180 nan 0.000 0.565 25 P HA 0.087 nan 4.420 nan 0.000 0.268 25 P C -0.775 176.512 177.300 -0.021 0.000 1.204 25 P CA 0.542 63.527 63.100 -0.191 0.000 0.768 25 P CB 1.019 32.525 31.700 -0.324 0.000 0.842 26 L N 2.123 123.326 121.223 -0.033 0.000 2.322 26 L HA 0.485 4.827 4.340 0.004 0.000 0.269 26 L C 1.269 178.100 176.870 -0.065 0.000 1.012 26 L CA -0.908 53.920 54.840 -0.019 0.000 0.815 26 L CB 1.644 43.679 42.059 -0.040 0.000 1.295 26 L HN 0.361 nan 8.230 nan 0.000 0.438 27 T N -3.312 111.195 114.554 -0.079 0.000 2.899 27 T HA 0.101 4.453 4.350 0.004 0.000 0.295 27 T C 0.936 175.578 174.700 -0.097 0.000 1.033 27 T CA -0.528 61.520 62.100 -0.088 0.000 1.084 27 T CB 1.099 69.912 68.868 -0.092 0.000 0.979 27 T HN 0.830 nan 8.240 nan 0.000 0.532 28 E N 0.884 121.035 120.200 -0.082 0.000 2.204 28 E HA -0.257 4.095 4.350 0.004 0.000 0.195 28 E C 1.718 178.246 176.600 -0.119 0.000 0.990 28 E CA 1.223 57.570 56.400 -0.088 0.000 0.821 28 E CB -0.164 29.498 29.700 -0.062 0.000 0.750 28 E HN 0.886 nan 8.360 nan 0.000 0.477 29 E N 1.263 121.395 120.200 -0.112 0.000 2.031 29 E HA -0.206 4.146 4.350 0.004 0.000 0.193 29 E C 1.822 178.188 176.600 -0.389 0.000 0.994 29 E CA 1.197 57.508 56.400 -0.148 0.000 0.800 29 E CB 0.174 29.864 29.700 -0.017 0.000 0.752 29 E HN 0.101 nan 8.360 nan 0.000 0.447 30 K N 0.390 120.564 120.400 -0.377 0.000 2.097 30 K HA -0.115 4.207 4.320 0.004 0.000 0.206 30 K C 2.219 178.599 176.600 -0.367 0.000 1.049 30 K CA 0.887 56.879 56.287 -0.491 0.000 0.933 30 K CB -0.429 31.915 32.500 -0.261 0.000 0.717 30 K HN 0.316 nan 8.250 nan 0.000 0.442 31 I N 1.313 121.743 120.570 -0.234 0.000 2.226 31 I HA -0.239 3.934 4.170 0.004 0.000 0.245 31 I C 2.644 178.654 176.117 -0.179 0.000 1.100 31 I CA 1.141 62.343 61.300 -0.164 0.000 1.374 31 I CB -0.173 37.758 38.000 -0.114 0.000 1.057 31 I HN 0.118 nan 8.210 nan 0.000 0.413 32 K N 1.015 121.291 120.400 -0.207 0.000 2.057 32 K HA -0.184 4.138 4.320 0.004 0.000 0.207 32 K C 2.157 178.608 176.600 -0.247 0.000 1.049 32 K CA 1.680 57.857 56.287 -0.183 0.000 0.931 32 K CB -0.112 32.294 32.500 -0.156 0.000 0.714 32 K HN 0.335 nan 8.250 nan 0.000 0.440 33 A N 0.854 123.395 122.820 -0.466 0.000 1.929 33 A HA -0.111 4.211 4.320 0.004 0.000 0.216 33 A C 1.984 179.389 177.584 -0.298 0.000 1.176 33 A CA 0.847 52.529 52.037 -0.592 0.000 0.628 33 A CB -0.310 17.770 19.000 -1.533 0.000 0.816 33 A HN 0.185 nan 8.150 nan 0.000 0.444 34 L N -0.323 120.749 121.223 -0.252 0.000 2.093 34 L HA -0.082 4.261 4.340 0.004 0.000 0.208 34 L C 2.555 179.393 176.870 -0.054 0.000 1.085 34 L CA 1.276 56.047 54.840 -0.115 0.000 0.755 34 L CB -0.871 41.138 42.059 -0.084 0.000 0.904 34 L HN 0.214 nan 8.230 nan 0.000 0.435 35 V N -0.613 119.264 119.914 -0.062 0.000 2.358 35 V HA -0.264 3.858 4.120 0.004 0.000 0.246 35 V C 2.522 178.603 176.094 -0.021 0.000 1.047 35 V CA 1.676 63.965 62.300 -0.017 0.000 1.035 35 V CB -0.390 31.418 31.823 -0.026 0.000 0.658 35 V HN 0.519 nan 8.190 nan 0.000 0.452 36 E N 0.241 120.415 120.200 -0.043 0.000 2.051 36 E HA -0.224 4.128 4.350 0.004 0.000 0.192 36 E C 2.206 178.799 176.600 -0.013 0.000 0.991 36 E CA 1.844 58.231 56.400 -0.021 0.000 0.799 36 E CB -0.193 29.498 29.700 -0.016 0.000 0.748 36 E HN 0.588 nan 8.360 nan 0.000 0.449 37 I N 0.663 121.223 120.570 -0.017 0.000 2.099 37 I HA -0.362 3.810 4.170 0.004 0.000 0.239 37 I C 2.644 178.734 176.117 -0.045 0.000 1.066 37 I CA 1.108 62.406 61.300 -0.004 0.000 1.324 37 I CB -0.378 37.629 38.000 0.013 0.000 1.037 37 I HN 0.361 nan 8.210 nan 0.000 0.401 38 C N 0.257 119.508 119.300 -0.082 0.000 2.419 38 C HA -0.135 4.327 4.460 0.004 0.000 0.281 38 C C 2.990 177.863 174.990 -0.193 0.000 1.336 38 C CA 1.313 60.202 59.018 -0.216 0.000 1.770 38 C CB -1.244 26.314 27.740 -0.303 0.000 1.929 38 C HN 0.535 nan 8.230 nan 0.000 0.509 39 T N 0.453 114.972 114.554 -0.058 0.000 2.746 39 T HA -0.183 4.169 4.350 0.004 0.000 0.267 39 T C 1.750 176.433 174.700 -0.030 0.000 1.039 39 T CA 1.808 63.903 62.100 -0.007 0.000 1.142 39 T CB -0.239 68.635 68.868 0.011 0.000 0.866 39 T HN 0.550 nan 8.240 nan 0.000 0.444 40 E N 0.943 121.121 120.200 -0.036 0.000 2.107 40 E HA 0.063 4.415 4.350 0.004 0.000 0.191 40 E C 2.039 178.605 176.600 -0.056 0.000 0.982 40 E CA 0.954 57.338 56.400 -0.027 0.000 0.809 40 E CB -0.279 29.420 29.700 -0.003 0.000 0.756 40 E HN 0.460 nan 8.360 nan 0.000 0.459 41 M N -0.091 119.444 119.600 -0.109 0.000 2.374 41 M HA -0.083 4.399 4.480 0.004 0.000 0.264 41 M C 2.145 178.340 176.300 -0.174 0.000 1.067 41 M CA 1.183 56.379 55.300 -0.174 0.000 1.103 41 M CB -0.066 32.376 32.600 -0.263 0.000 1.402 41 M HN 0.164 nan 8.290 nan 0.000 0.444 42 E N 0.950 121.066 120.200 -0.140 0.000 2.051 42 E HA -0.136 4.216 4.350 0.004 0.000 0.189 42 E C 1.713 178.292 176.600 -0.035 0.000 0.979 42 E CA 0.843 57.199 56.400 -0.074 0.000 0.803 42 E CB 0.219 29.927 29.700 0.013 0.000 0.761 42 E HN 0.391 nan 8.360 nan 0.000 0.451 43 K N 0.307 120.692 120.400 -0.025 0.000 2.211 43 K HA -0.149 4.174 4.320 0.004 0.000 0.204 43 K C 1.236 177.828 176.600 -0.013 0.000 1.047 43 K CA 1.243 57.523 56.287 -0.011 0.000 0.935 43 K CB 0.021 32.518 32.500 -0.005 0.000 0.728 43 K HN 0.157 nan 8.250 nan 0.000 0.452 44 E N -0.714 119.470 120.200 -0.027 0.000 2.451 44 E HA 0.082 4.434 4.350 0.004 0.000 0.194 44 E C 0.573 177.157 176.600 -0.027 0.000 1.027 44 E CA 0.090 56.479 56.400 -0.018 0.000 0.914 44 E CB 0.799 30.492 29.700 -0.012 0.000 1.054 44 E HN 0.402 nan 8.360 nan 0.000 0.461 45 G N 1.869 110.648 108.800 -0.036 0.000 2.175 45 G HA2 -0.364 3.598 3.960 0.004 0.000 0.265 45 G HA3 -0.364 3.598 3.960 0.004 0.000 0.265 45 G C 1.161 176.024 174.900 -0.062 0.000 0.979 45 G CA 0.835 45.916 45.100 -0.032 0.000 0.663 45 G HN 0.152 nan 8.290 nan 0.000 0.533 46 K N -0.111 120.211 120.400 -0.130 0.000 2.062 46 K HA 0.151 4.474 4.320 0.004 0.000 0.205 46 K C 1.642 178.105 176.600 -0.228 0.000 1.051 46 K CA 1.651 57.811 56.287 -0.212 0.000 0.941 46 K CB -0.106 32.139 32.500 -0.426 0.000 0.719 46 K HN 0.909 nan 8.250 nan 0.000 0.440 47 I N -2.824 117.592 120.570 -0.256 0.000 2.934 47 I HA 0.423 4.595 4.170 0.004 0.000 0.306 47 I C -0.857 175.210 176.117 -0.084 0.000 1.110 47 I CA -0.873 60.267 61.300 -0.266 0.000 1.019 47 I CB 2.566 40.273 38.000 -0.489 0.000 1.227 47 I HN -0.318 nan 8.210 nan 0.000 0.434 48 S N 2.446 118.152 115.700 0.009 0.000 2.526 48 S HA 0.446 4.918 4.470 0.004 0.000 0.293 48 S C -0.683 173.970 174.600 0.087 0.000 1.092 48 S CA -0.925 57.310 58.200 0.058 0.000 0.980 48 S CB 1.807 65.008 63.200 0.002 0.000 1.048 48 S HN 0.491 nan 8.310 nan 0.000 0.483 49 K N 2.407 122.801 120.400 -0.009 0.000 2.448 49 K HA 0.259 4.581 4.320 0.004 0.000 0.278 49 K C 0.041 176.530 176.600 -0.185 0.000 1.009 49 K CA 0.199 56.328 56.287 -0.264 0.000 0.995 49 K CB 0.156 32.482 32.500 -0.289 0.000 0.917 49 K HN 0.603 nan 8.250 nan 0.000 0.481 50 I N -1.780 118.653 120.570 -0.229 0.000 2.910 50 I HA 0.577 4.749 4.170 0.004 0.000 0.310 50 I C 0.402 176.427 176.117 -0.154 0.000 1.043 50 I CA -1.052 60.156 61.300 -0.153 0.000 1.053 50 I CB 1.832 39.757 38.000 -0.125 0.000 1.242 50 I HN 0.490 nan 8.210 nan 0.000 0.452 51 G N 1.297 110.028 108.800 -0.116 0.000 2.557 51 G HA2 0.519 4.482 3.960 0.004 0.000 0.302 51 G HA3 0.519 4.482 3.960 0.004 0.000 0.302 51 G C -1.823 173.014 174.900 -0.105 0.000 1.311 51 G CA -1.249 43.786 45.100 -0.108 0.000 1.030 51 G HN 0.608 nan 8.290 nan 0.000 0.509 52 P HA -0.002 nan 4.420 nan 0.000 0.234 52 P C 0.529 177.772 177.300 -0.095 0.000 1.167 52 P CA 0.785 63.829 63.100 -0.094 0.000 0.763 52 P CB 0.280 31.930 31.700 -0.084 0.000 0.835 53 E N -0.687 119.460 120.200 -0.089 0.000 2.511 53 E HA -0.019 4.333 4.350 0.004 0.000 0.196 53 E C 0.804 177.335 176.600 -0.114 0.000 1.066 53 E CA 0.080 56.425 56.400 -0.092 0.000 0.871 53 E CB -0.928 28.729 29.700 -0.073 0.000 0.863 53 E HN 0.176 nan 8.360 nan 0.000 0.520 54 N N 1.841 120.473 118.700 -0.113 0.000 2.439 54 N HA 0.094 4.836 4.740 0.004 0.000 0.249 54 N C -1.802 173.595 175.510 -0.189 0.000 1.003 54 N CA -1.717 51.261 53.050 -0.120 0.000 0.942 54 N CB 1.263 39.719 38.487 -0.051 0.000 1.115 54 N HN -0.090 nan 8.380 nan 0.000 0.505 55 P HA 0.063 nan 4.420 nan 0.000 0.251 55 P C -0.332 176.746 177.300 -0.369 0.000 1.223 55 P CA 0.162 63.022 63.100 -0.400 0.000 0.796 55 P CB 0.243 31.657 31.700 -0.477 0.000 1.068 56 Y N 0.918 121.224 120.300 0.010 0.000 2.299 56 Y HA 0.409 4.962 4.550 0.004 0.000 0.335 56 Y C 1.226 177.160 175.900 0.055 0.000 1.287 56 Y CA -0.152 57.979 58.100 0.051 0.000 1.424 56 Y CB 0.313 38.822 38.460 0.083 0.000 1.326 56 Y HN -0.076 nan 8.280 nan 0.000 0.567 57 N N -0.823 118.040 118.700 0.273 0.000 2.555 57 N HA 0.273 5.015 4.740 0.004 0.000 0.265 57 N C -1.996 173.626 175.510 0.187 0.000 1.135 57 N CA -0.311 52.855 53.050 0.193 0.000 0.925 57 N CB 1.892 40.450 38.487 0.118 0.000 1.662 57 N HN 0.626 nan 8.380 nan 0.000 0.489 58 T N 2.430 117.083 114.554 0.166 0.000 2.916 58 T HA 0.530 4.882 4.350 0.004 0.000 0.298 58 T C -2.784 171.924 174.700 0.013 0.000 1.031 58 T CA -0.899 61.253 62.100 0.088 0.000 0.993 58 T CB 2.227 71.111 68.868 0.026 0.000 1.045 58 T HN 0.316 nan 8.240 nan 0.000 0.454 59 P HA 0.422 nan 4.420 nan 0.000 0.274 59 P C -0.944 176.147 177.300 -0.349 0.000 1.231 59 P CA -0.545 62.460 63.100 -0.158 0.000 0.790 59 P CB 0.560 32.206 31.700 -0.089 0.000 0.951 60 V N -0.677 118.927 119.914 -0.516 0.000 2.960 60 V HA 0.734 4.856 4.120 0.004 0.000 0.315 60 V C -0.603 175.002 176.094 -0.816 0.000 1.087 60 V CA -0.761 61.245 62.300 -0.489 0.000 0.982 60 V CB 1.427 33.094 31.823 -0.261 0.000 1.039 60 V HN 0.362 nan 8.190 nan 0.000 0.437 61 F N -0.293 119.622 119.950 -0.057 0.000 2.686 61 F HA 0.862 5.391 4.527 0.003 0.000 0.311 61 F C 0.132 175.883 175.800 -0.082 0.000 1.128 61 F CA -0.588 57.360 58.000 -0.086 0.000 0.946 61 F CB 2.097 41.010 39.000 -0.144 0.000 1.336 61 F HN 0.836 nan 8.300 nan 0.000 0.457 62 A N 1.963 124.856 122.820 0.122 0.000 2.355 62 A HA 0.970 5.292 4.320 0.004 0.000 0.324 62 A C -0.917 176.796 177.584 0.214 0.000 1.117 62 A CA -0.646 51.455 52.037 0.106 0.000 0.785 62 A CB 1.113 20.042 19.000 -0.119 0.000 1.254 62 A HN 0.772 nan 8.150 nan 0.000 0.453 63 I N -1.726 119.034 120.570 0.316 0.000 3.191 63 I HA 0.656 4.828 4.170 0.004 0.000 0.313 63 I C -0.647 175.580 176.117 0.184 0.000 1.193 63 I CA -1.067 60.367 61.300 0.224 0.000 0.968 63 I CB 2.086 40.152 38.000 0.111 0.000 1.262 63 I HN 0.648 nan 8.210 nan 0.000 0.456 64 K N 1.674 122.044 120.400 -0.050 0.000 2.139 64 K HA 0.517 4.839 4.320 0.004 0.000 0.243 64 K C -0.739 175.773 176.600 -0.146 0.000 0.983 64 K CA -0.651 55.490 56.287 -0.244 0.000 0.890 64 K CB 1.588 33.874 32.500 -0.357 0.000 1.090 64 K HN 0.591 nan 8.250 nan 0.000 0.445 65 K N 0.956 121.257 120.400 -0.166 0.000 2.158 65 K HA 0.300 4.622 4.320 0.004 0.000 0.243 65 K C -1.077 175.441 176.600 -0.136 0.000 1.079 65 K CA -0.664 55.545 56.287 -0.130 0.000 0.920 65 K CB 1.258 33.702 32.500 -0.093 0.000 1.400 65 K HN 0.500 nan 8.250 nan 0.000 0.561 66 K N 1.557 121.889 120.400 -0.114 0.000 2.235 66 K HA 0.097 4.420 4.320 0.004 0.000 0.266 66 K C -0.871 175.686 176.600 -0.073 0.000 0.980 66 K CA 0.359 56.581 56.287 -0.107 0.000 0.849 66 K CB 0.628 33.071 32.500 -0.096 0.000 1.098 66 K HN 0.598 nan 8.250 nan 0.000 0.445 67 D N 1.128 121.479 120.400 -0.082 0.000 3.090 67 D HA -0.152 4.490 4.640 0.004 0.000 0.215 67 D C -1.335 174.935 176.300 -0.050 0.000 1.140 67 D CA 1.346 55.315 54.000 -0.052 0.000 0.937 67 D CB -0.682 40.119 40.800 0.003 0.000 1.108 67 D HN 0.447 nan 8.370 nan 0.000 0.420 68 S N -2.297 113.357 115.700 -0.076 0.000 2.661 68 S HA 0.634 5.106 4.470 0.004 0.000 0.285 68 S C 0.344 174.872 174.600 -0.121 0.000 1.138 68 S CA -0.065 58.086 58.200 -0.082 0.000 0.855 68 S CB 2.066 65.222 63.200 -0.075 0.000 1.136 68 S HN 0.074 nan 8.310 nan 0.000 0.484 69 T N 0.631 115.112 114.554 -0.122 0.000 3.040 69 T HA 0.304 4.656 4.350 0.004 0.000 0.266 69 T C -0.212 174.356 174.700 -0.220 0.000 1.005 69 T CA 0.062 62.061 62.100 -0.169 0.000 0.906 69 T CB -0.217 68.587 68.868 -0.107 0.000 1.082 69 T HN 0.393 nan 8.240 nan 0.000 0.531 70 K N 0.489 120.795 120.400 -0.157 0.000 2.087 70 K HA 0.470 4.792 4.320 0.004 0.000 0.255 70 K C -0.938 175.579 176.600 -0.138 0.000 0.988 70 K CA -0.823 55.410 56.287 -0.091 0.000 0.915 70 K CB 0.866 33.369 32.500 0.005 0.000 1.043 70 K HN 0.175 nan 8.250 nan 0.000 0.457 71 W N 1.062 122.358 121.300 -0.006 0.000 2.375 71 W HA 0.373 5.035 4.660 0.003 0.000 0.336 71 W C 0.330 176.851 176.519 0.003 0.000 1.160 71 W CA -0.440 56.901 57.345 -0.006 0.000 1.266 71 W CB 0.803 30.260 29.460 -0.004 0.000 1.195 71 W HN 0.348 nan 8.180 nan 0.000 0.599 72 R N 2.691 123.362 120.500 0.286 0.000 2.534 72 R HA 0.314 4.656 4.340 0.004 0.000 0.301 72 R C -0.614 175.794 176.300 0.180 0.000 0.961 72 R CA -0.901 55.307 56.100 0.179 0.000 0.871 72 R CB 1.184 31.549 30.300 0.109 0.000 1.170 72 R HN 0.534 nan 8.270 nan 0.000 0.446 73 K N 4.374 124.859 120.400 0.142 0.000 2.249 73 K HA 0.198 4.520 4.320 0.004 0.000 0.280 73 K C -1.322 175.347 176.600 0.115 0.000 1.033 73 K CA -0.495 55.851 56.287 0.099 0.000 0.946 73 K CB 0.809 33.345 32.500 0.060 0.000 1.005 73 K HN 0.386 nan 8.250 nan 0.000 0.469 74 L N 5.553 126.846 121.223 0.117 0.000 2.372 74 L HA 0.330 4.673 4.340 0.004 0.000 0.274 74 L C -1.559 175.378 176.870 0.112 0.000 0.988 74 L CA -0.566 54.372 54.840 0.163 0.000 0.833 74 L CB 1.813 44.008 42.059 0.227 0.000 1.236 74 L HN 0.404 nan 8.230 nan 0.000 0.410 75 V N 3.935 123.852 119.914 0.005 0.000 2.364 75 V HA 0.261 4.383 4.120 0.004 0.000 0.272 75 V C -0.113 175.870 176.094 -0.185 0.000 1.036 75 V CA -0.589 61.544 62.300 -0.278 0.000 0.880 75 V CB 1.243 32.664 31.823 -0.669 0.000 0.991 75 V HN 0.710 nan 8.190 nan 0.000 0.460 76 D N 4.159 124.522 120.400 -0.062 0.000 2.498 76 D HA 0.125 4.767 4.640 0.004 0.000 0.229 76 D C 0.488 176.803 176.300 0.025 0.000 1.188 76 D CA 0.000 54.063 54.000 0.104 0.000 1.028 76 D CB -0.164 40.818 40.800 0.304 0.000 1.087 76 D HN 0.492 nan 8.370 nan 0.000 0.510 77 F N 1.587 121.636 119.950 0.166 0.000 2.693 77 F HA 0.180 4.710 4.527 0.004 0.000 0.303 77 F C 2.165 178.055 175.800 0.149 0.000 1.143 77 F CA -0.460 57.642 58.000 0.170 0.000 1.389 77 F CB 0.219 39.350 39.000 0.219 0.000 1.060 77 F HN 0.171 nan 8.300 nan 0.000 0.535 78 R N 0.441 121.087 120.500 0.245 0.000 2.112 78 R HA -0.258 4.084 4.340 0.004 0.000 0.242 78 R C 2.116 178.501 176.300 0.142 0.000 1.137 78 R CA 2.065 58.248 56.100 0.137 0.000 0.944 78 R CB -0.356 29.951 30.300 0.011 0.000 0.857 78 R HN 0.171 nan 8.270 nan 0.000 0.435 79 E N 0.821 121.110 120.200 0.148 0.000 2.051 79 E HA -0.181 4.171 4.350 0.004 0.000 0.192 79 E C 1.798 178.492 176.600 0.157 0.000 0.991 79 E CA 1.074 57.552 56.400 0.130 0.000 0.799 79 E CB -0.249 29.529 29.700 0.130 0.000 0.748 79 E HN 0.186 nan 8.360 nan 0.000 0.449 80 L N 0.784 122.154 121.223 0.245 0.000 2.046 80 L HA -0.128 4.215 4.340 0.004 0.000 0.208 80 L C 1.655 178.691 176.870 0.276 0.000 1.077 80 L CA 1.692 56.685 54.840 0.255 0.000 0.747 80 L CB -0.610 41.669 42.059 0.367 0.000 0.896 80 L HN 0.105 nan 8.230 nan 0.000 0.432 81 N N 0.218 119.091 118.700 0.288 0.000 2.205 81 N HA -0.202 4.540 4.740 0.004 0.000 0.186 81 N C 1.624 177.196 175.510 0.102 0.000 1.015 81 N CA 1.350 54.516 53.050 0.193 0.000 0.862 81 N CB -0.177 38.400 38.487 0.150 0.000 0.986 81 N HN 0.488 nan 8.380 nan 0.000 0.429 82 K N 0.283 120.735 120.400 0.088 0.000 2.365 82 K HA 0.122 4.444 4.320 0.004 0.000 0.197 82 K C 1.130 177.740 176.600 0.017 0.000 1.042 82 K CA 0.410 56.718 56.287 0.036 0.000 0.987 82 K CB 0.291 32.807 32.500 0.027 0.000 0.779 82 K HN 0.170 nan 8.250 nan 0.000 0.484 83 R N 0.161 120.684 120.500 0.038 0.000 2.432 83 R HA 0.113 4.455 4.340 0.004 0.000 0.260 83 R C -0.129 176.180 176.300 0.014 0.000 0.935 83 R CA 0.094 56.191 56.100 -0.004 0.000 1.080 83 R CB 0.799 31.076 30.300 -0.038 0.000 1.155 83 R HN -0.109 nan 8.270 nan 0.000 0.531 84 T N 2.867 117.461 114.554 0.066 0.000 2.767 84 T HA 0.081 4.434 4.350 0.004 0.000 0.288 84 T C -0.067 174.555 174.700 -0.129 0.000 0.963 84 T CA -0.570 61.582 62.100 0.087 0.000 1.019 84 T CB 1.381 70.396 68.868 0.244 0.000 0.923 84 T HN 0.258 nan 8.240 nan 0.000 0.468 85 Q N 2.701 122.365 119.800 -0.227 0.000 2.352 85 Q HA -0.016 4.326 4.340 0.004 0.000 0.326 85 Q C -0.830 174.759 176.000 -0.685 0.000 1.135 85 Q CA 0.182 55.740 55.803 -0.409 0.000 1.000 85 Q CB 0.038 28.522 28.738 -0.424 0.000 1.237 85 Q HN 0.527 nan 8.270 nan 0.000 0.409 86 D N 1.140 121.201 120.400 -0.565 0.000 2.358 86 D HA 0.253 4.895 4.640 0.004 0.000 0.244 86 D C -1.024 174.872 176.300 -0.674 0.000 1.163 86 D CA -0.104 53.602 54.000 -0.490 0.000 0.945 86 D CB 0.372 40.924 40.800 -0.413 0.000 1.152 86 D HN 0.428 nan 8.370 nan 0.000 0.451 87 F N 0.792 120.786 119.950 0.073 0.000 2.325 87 F HA 0.394 4.923 4.527 0.004 0.000 0.369 87 F C -0.512 175.559 175.800 0.452 0.000 1.095 87 F CA -0.717 57.371 58.000 0.147 0.000 1.082 87 F CB 0.427 39.438 39.000 0.017 0.000 1.289 87 F HN 0.196 nan 8.300 nan 0.000 0.462 96 H N 0.603 119.661 119.070 -0.020 0.000 3.287 96 H HA 0.383 4.941 4.556 0.004 0.000 0.329 96 H C -2.618 172.591 175.328 -0.198 0.000 1.130 96 H CA -1.254 54.703 56.048 -0.152 0.000 1.593 96 H CB 0.882 30.577 29.762 -0.111 0.000 1.916 96 H HN 0.134 nan 8.280 nan 0.000 0.503 97 P HA 0.161 nan 4.420 nan 0.000 0.263 97 P C 0.476 177.435 177.300 -0.568 0.000 1.276 97 P CA -0.035 62.819 63.100 -0.411 0.000 0.986 97 P CB 0.644 32.190 31.700 -0.256 0.000 1.105 98 A N 3.462 126.013 122.820 -0.449 0.000 2.248 98 A HA 0.072 4.394 4.320 0.004 0.000 0.210 98 A C 2.135 179.554 177.584 -0.275 0.000 1.174 98 A CA 1.106 52.911 52.037 -0.388 0.000 0.750 98 A CB -0.774 18.081 19.000 -0.241 0.000 0.780 98 A HN 0.560 nan 8.150 nan 0.000 0.478 99 G N -0.221 108.436 108.800 -0.239 0.000 2.421 99 G HA2 -0.071 3.892 3.960 0.004 0.000 0.217 99 G HA3 -0.071 3.892 3.960 0.004 0.000 0.217 99 G C 1.357 176.152 174.900 -0.175 0.000 1.143 99 G CA 0.940 45.940 45.100 -0.167 0.000 0.784 99 G HN 0.451 nan 8.290 nan 0.000 0.541 100 L N 1.783 122.874 121.223 -0.220 0.000 1.990 100 L HA -0.114 4.228 4.340 0.004 0.000 0.213 100 L C 2.891 179.625 176.870 -0.225 0.000 1.072 100 L CA 2.630 57.354 54.840 -0.194 0.000 0.755 100 L CB -0.452 41.470 42.059 -0.228 0.000 0.889 100 L HN 0.444 nan 8.230 nan 0.000 0.432 101 K N -1.109 119.127 120.400 -0.273 0.000 2.515 101 K HA -0.143 4.179 4.320 0.004 0.000 0.196 101 K C 1.477 177.903 176.600 -0.291 0.000 1.038 101 K CA 1.195 57.295 56.287 -0.312 0.000 0.967 101 K CB -0.272 32.063 32.500 -0.276 0.000 0.780 101 K HN 0.373 nan 8.250 nan 0.000 0.483 102 K N 0.660 120.928 120.400 -0.219 0.000 2.367 102 K HA 0.107 4.429 4.320 0.004 0.000 0.194 102 K C -0.109 176.394 176.600 -0.160 0.000 1.027 102 K CA -0.081 56.101 56.287 -0.175 0.000 1.075 102 K CB 0.382 32.804 32.500 -0.130 0.000 0.845 102 K HN -0.062 nan 8.250 nan 0.000 0.529 103 K N 1.721 122.023 120.400 -0.164 0.000 2.295 103 K HA 0.064 4.386 4.320 0.004 0.000 0.270 103 K C 0.897 177.406 176.600 -0.151 0.000 1.011 103 K CA 0.279 56.491 56.287 -0.125 0.000 0.953 103 K CB 0.612 33.060 32.500 -0.087 0.000 0.956 103 K HN -0.134 nan 8.250 nan 0.000 0.477 104 K N 0.305 120.636 120.400 -0.116 0.000 2.097 104 K HA -0.025 4.298 4.320 0.004 0.000 0.206 104 K C -0.061 176.488 176.600 -0.085 0.000 1.049 104 K CA 1.149 57.364 56.287 -0.119 0.000 0.933 104 K CB 0.125 32.559 32.500 -0.111 0.000 0.717 104 K HN 0.466 nan 8.250 nan 0.000 0.442 105 S N -0.644 114.974 115.700 -0.136 0.000 2.618 105 S HA 0.505 4.977 4.470 0.004 0.000 0.277 105 S C -1.265 173.227 174.600 -0.179 0.000 1.138 105 S CA -0.949 57.130 58.200 -0.202 0.000 0.844 105 S CB 2.866 65.790 63.200 -0.461 0.000 1.127 105 S HN -0.119 nan 8.310 nan 0.000 0.474 106 V N 1.524 121.342 119.914 -0.160 0.000 2.655 106 V HA 0.487 4.610 4.120 0.004 0.000 0.301 106 V C -0.684 175.435 176.094 0.042 0.000 1.082 106 V CA -0.593 61.711 62.300 0.007 0.000 0.899 106 V CB 1.867 33.693 31.823 0.005 0.000 1.014 106 V HN 0.899 nan 8.190 nan 0.000 0.429 107 T N 3.999 118.660 114.554 0.178 0.000 2.824 107 T HA 0.591 4.943 4.350 0.004 0.000 0.280 107 T C -0.203 174.531 174.700 0.056 0.000 0.995 107 T CA -0.389 61.806 62.100 0.158 0.000 1.009 107 T CB 1.719 70.742 68.868 0.258 0.000 0.955 107 T HN 0.409 nan 8.240 nan 0.000 0.452 108 V N 4.812 124.729 119.914 0.005 0.000 2.383 108 V HA 0.422 4.544 4.120 0.004 0.000 0.275 108 V C -0.424 175.642 176.094 -0.048 0.000 1.036 108 V CA -0.832 61.366 62.300 -0.171 0.000 0.889 108 V CB 1.020 32.714 31.823 -0.215 0.000 0.985 108 V HN 0.566 nan 8.190 nan 0.000 0.459 109 L N 3.594 124.732 121.223 -0.142 0.000 2.331 109 L HA 0.556 4.898 4.340 0.004 0.000 0.275 109 L C -0.057 176.725 176.870 -0.146 0.000 1.022 109 L CA -0.206 54.568 54.840 -0.110 0.000 0.812 109 L CB 1.615 43.599 42.059 -0.125 0.000 1.257 109 L HN 0.630 nan 8.230 nan 0.000 0.435 110 D N 1.436 121.751 120.400 -0.141 0.000 2.456 110 D HA 0.217 4.859 4.640 0.004 0.000 0.219 110 D C 0.434 176.610 176.300 -0.206 0.000 1.126 110 D CA -0.122 53.787 54.000 -0.152 0.000 0.890 110 D CB 0.808 41.531 40.800 -0.128 0.000 1.025 110 D HN 0.269 nan 8.370 nan 0.000 0.511 111 V N 1.923 121.690 119.914 -0.246 0.000 3.177 111 V HA 0.426 4.548 4.120 0.004 0.000 0.342 111 V C 1.704 177.475 176.094 -0.537 0.000 1.379 111 V CA 0.276 62.378 62.300 -0.330 0.000 1.191 111 V CB 0.345 31.995 31.823 -0.288 0.000 1.167 111 V HN 0.391 nan 8.190 nan 0.000 0.471 112 G N 0.969 109.483 108.800 -0.476 0.000 2.462 112 G HA2 -0.228 3.734 3.960 0.004 0.000 0.220 112 G HA3 -0.228 3.734 3.960 0.004 0.000 0.220 112 G C 0.887 175.333 174.900 -0.757 0.000 1.121 112 G CA 1.218 45.953 45.100 -0.608 0.000 0.758 112 G HN 0.573 nan 8.290 nan 0.000 0.559 113 D N 0.650 120.677 120.400 -0.622 0.000 2.219 113 D HA 0.075 4.717 4.640 0.004 0.000 0.205 113 D C 2.654 178.598 176.300 -0.593 0.000 0.970 113 D CA 0.911 54.502 54.000 -0.681 0.000 0.851 113 D CB -0.166 40.402 40.800 -0.386 0.000 0.943 113 D HN 0.317 nan 8.370 nan 0.000 0.488 114 A N -0.071 122.383 122.820 -0.611 0.000 2.131 114 A HA -0.209 4.113 4.320 0.004 0.000 0.220 114 A C 1.297 178.526 177.584 -0.591 0.000 1.158 114 A CA 0.981 52.684 52.037 -0.557 0.000 0.665 114 A CB -0.775 17.776 19.000 -0.747 0.000 0.795 114 A HN 0.257 nan 8.150 nan 0.000 0.460 115 Y N -1.376 118.574 120.300 -0.584 0.000 2.314 115 Y HA -0.017 4.535 4.550 0.004 0.000 0.293 115 Y C 1.399 177.378 175.900 0.132 0.000 1.129 115 Y CA -0.150 57.765 58.100 -0.309 0.000 1.201 115 Y CB -0.780 37.556 38.460 -0.206 0.000 0.999 115 Y HN 0.349 nan 8.280 nan 0.000 0.541 116 F N 0.205 120.243 119.950 0.146 0.000 2.772 116 F HA -0.051 4.478 4.527 0.004 0.000 0.301 116 F C 1.895 177.781 175.800 0.143 0.000 1.250 116 F CA 0.358 58.448 58.000 0.149 0.000 1.441 116 F CB -1.457 37.615 39.000 0.120 0.000 1.112 116 F HN 0.094 nan 8.300 nan 0.000 0.563 117 S N -2.508 113.399 115.700 0.345 0.000 2.564 117 S HA 0.157 4.630 4.470 0.004 0.000 0.231 117 S C 0.484 175.236 174.600 0.254 0.000 1.067 117 S CA -0.161 58.203 58.200 0.274 0.000 0.908 117 S CB -0.209 63.158 63.200 0.280 0.000 0.809 117 S HN -0.099 nan 8.310 nan 0.000 0.491 118 V N 5.921 126.014 119.914 0.298 0.000 2.455 118 V HA 0.353 4.475 4.120 0.004 0.000 0.273 118 V C -2.008 174.205 176.094 0.198 0.000 1.045 118 V CA -1.900 60.547 62.300 0.246 0.000 0.976 118 V CB 0.571 32.570 31.823 0.293 0.000 0.993 118 V HN 0.340 nan 8.190 nan 0.000 0.475 119 P HA 0.203 nan 4.420 nan 0.000 0.272 119 P C -0.830 176.545 177.300 0.125 0.000 1.240 119 P CA -0.463 62.714 63.100 0.129 0.000 0.791 119 P CB 1.382 33.143 31.700 0.102 0.000 0.978 120 L N 1.139 122.430 121.223 0.113 0.000 2.317 120 L HA 0.394 4.736 4.340 0.004 0.000 0.281 120 L C -0.145 176.784 176.870 0.099 0.000 1.024 120 L CA -0.629 54.270 54.840 0.098 0.000 0.810 120 L CB 0.757 42.858 42.059 0.070 0.000 1.240 120 L HN 0.276 nan 8.230 nan 0.000 0.427 121 D N 2.875 123.338 120.400 0.105 0.000 2.793 121 D HA -0.138 4.504 4.640 0.004 0.000 0.230 121 D C 1.155 177.532 176.300 0.128 0.000 1.139 121 D CA 0.678 54.749 54.000 0.118 0.000 0.838 121 D CB 0.727 41.609 40.800 0.137 0.000 1.149 121 D HN 0.599 nan 8.370 nan 0.000 0.526 122 E N 3.037 123.293 120.200 0.093 0.000 2.187 122 E HA -0.247 4.105 4.350 0.004 0.000 0.199 122 E C 0.703 177.342 176.600 0.064 0.000 1.004 122 E CA 1.191 57.633 56.400 0.070 0.000 0.813 122 E CB 0.123 29.854 29.700 0.050 0.000 0.736 122 E HN 0.677 nan 8.360 nan 0.000 0.468 123 D N -1.338 119.119 120.400 0.094 0.000 2.363 123 D HA -0.087 4.555 4.640 0.004 0.000 0.220 123 D C 1.347 177.705 176.300 0.097 0.000 0.994 123 D CA 0.199 54.245 54.000 0.077 0.000 0.890 123 D CB -0.087 40.775 40.800 0.103 0.000 0.906 123 D HN 0.186 nan 8.370 nan 0.000 0.530 124 F N 1.536 121.487 119.950 0.002 0.000 2.582 124 F HA 0.131 4.660 4.527 0.004 0.000 0.290 124 F C 2.146 177.894 175.800 -0.086 0.000 1.115 124 F CA -0.010 58.017 58.000 0.045 0.000 1.445 124 F CB 0.262 39.306 39.000 0.072 0.000 1.126 124 F HN -0.297 nan 8.300 nan 0.000 0.574 125 R N 1.185 121.716 120.500 0.052 0.000 2.159 125 R HA -0.291 4.051 4.340 0.004 0.000 0.252 125 R C 2.157 178.398 176.300 -0.098 0.000 1.144 125 R CA 2.440 58.544 56.100 0.006 0.000 0.961 125 R CB -0.897 29.420 30.300 0.029 0.000 0.877 125 R HN 0.397 nan 8.270 nan 0.000 0.444 126 K N -0.276 119.977 120.400 -0.245 0.000 2.211 126 K HA -0.180 4.142 4.320 0.004 0.000 0.204 126 K C 1.363 177.807 176.600 -0.261 0.000 1.047 126 K CA 1.703 57.850 56.287 -0.234 0.000 0.935 126 K CB -0.332 32.005 32.500 -0.272 0.000 0.728 126 K HN 0.241 nan 8.250 nan 0.000 0.452 127 Y N 2.406 122.476 120.300 -0.384 0.000 2.561 127 Y HA -0.040 4.512 4.550 0.004 0.000 0.291 127 Y C 2.170 177.957 175.900 -0.188 0.000 1.141 127 Y CA 1.095 58.861 58.100 -0.557 0.000 1.303 127 Y CB -0.364 37.460 38.460 -1.061 0.000 1.015 127 Y HN 0.308 nan 8.280 nan 0.000 0.547 128 T N -2.314 112.295 114.554 0.091 0.000 3.188 128 T HA 0.486 4.839 4.350 0.004 0.000 0.250 128 T C 0.811 175.806 174.700 0.491 0.000 1.077 128 T CA -0.021 62.299 62.100 0.366 0.000 0.967 128 T CB -0.655 68.445 68.868 0.388 0.000 1.006 128 T HN 0.188 nan 8.240 nan 0.000 0.552 129 A N 1.780 124.786 122.820 0.311 0.000 2.498 129 A HA 0.557 4.879 4.320 0.004 0.000 0.239 129 A C -0.049 177.747 177.584 0.354 0.000 1.068 129 A CA -0.496 51.695 52.037 0.257 0.000 0.766 129 A CB -0.432 18.663 19.000 0.157 0.000 1.003 129 A HN 0.797 nan 8.150 nan 0.000 0.497 130 F N -0.736 119.280 119.950 0.110 0.000 2.664 130 F HA 0.836 5.365 4.527 0.003 0.000 0.317 130 F C -0.374 175.454 175.800 0.045 0.000 1.108 130 F CA -0.808 57.225 58.000 0.055 0.000 0.957 130 F CB 1.522 40.535 39.000 0.022 0.000 1.365 130 F HN 0.355 nan 8.300 nan 0.000 0.475 131 T N 2.396 117.039 114.554 0.147 0.000 2.881 131 T HA 0.545 4.897 4.350 0.004 0.000 0.290 131 T C -0.640 174.107 174.700 0.078 0.000 1.000 131 T CA -0.422 61.682 62.100 0.007 0.000 0.978 131 T CB 1.573 70.431 68.868 -0.018 0.000 0.997 131 T HN 0.570 nan 8.240 nan 0.000 0.443 132 I N 5.903 126.499 120.570 0.043 0.000 2.312 132 I HA 0.289 4.461 4.170 0.004 0.000 0.291 132 I C -1.766 174.338 176.117 -0.022 0.000 1.031 132 I CA -2.240 59.089 61.300 0.048 0.000 1.293 132 I CB 1.403 39.448 38.000 0.075 0.000 1.403 132 I HN 0.341 nan 8.210 nan 0.000 0.484 133 P HA 0.128 nan 4.420 nan 0.000 0.276 133 P C -0.735 176.527 177.300 -0.063 0.000 1.261 133 P CA -0.356 62.709 63.100 -0.058 0.000 0.800 133 P CB 1.280 32.940 31.700 -0.067 0.000 1.066 134 S N -0.057 115.602 115.700 -0.067 0.000 2.532 134 S HA 0.497 4.969 4.470 0.004 0.000 0.301 134 S C 0.017 174.577 174.600 -0.068 0.000 1.083 134 S CA -0.765 57.396 58.200 -0.065 0.000 1.025 134 S CB 0.200 63.362 63.200 -0.063 0.000 1.056 134 S HN 0.153 nan 8.310 nan 0.000 0.494 135 I N 3.290 123.822 120.570 -0.064 0.000 2.815 135 I HA 0.167 4.339 4.170 0.004 0.000 0.291 135 I C 1.418 177.498 176.117 -0.060 0.000 1.209 135 I CA 0.843 62.105 61.300 -0.063 0.000 1.431 135 I CB -0.500 37.467 38.000 -0.056 0.000 1.351 135 I HN 0.982 nan 8.210 nan 0.000 0.585 136 N N 4.692 123.354 118.700 -0.063 0.000 2.661 136 N HA -0.310 4.432 4.740 0.004 0.000 0.249 136 N C 0.141 175.616 175.510 -0.058 0.000 1.142 136 N CA 1.225 54.240 53.050 -0.059 0.000 0.727 136 N CB -0.903 37.554 38.487 -0.049 0.000 1.099 136 N HN 0.758 nan 8.380 nan 0.000 0.558 137 N N -1.594 117.068 118.700 -0.063 0.000 2.708 137 N HA -0.227 4.515 4.740 0.004 0.000 0.251 137 N C 0.093 175.571 175.510 -0.055 0.000 1.123 137 N CA 1.322 54.335 53.050 -0.061 0.000 0.739 137 N CB -1.163 37.288 38.487 -0.060 0.000 1.113 137 N HN 0.723 nan 8.380 nan 0.000 0.561 138 E N -0.270 119.899 120.200 -0.052 0.000 2.409 138 E HA -0.051 4.301 4.350 0.004 0.000 0.198 138 E C 0.777 177.347 176.600 -0.049 0.000 1.024 138 E CA 1.153 57.525 56.400 -0.047 0.000 0.861 138 E CB 0.178 29.852 29.700 -0.043 0.000 0.788 138 E HN 0.620 nan 8.360 nan 0.000 0.521 139 T N -3.806 110.715 114.554 -0.055 0.000 2.900 139 T HA 0.260 4.612 4.350 0.004 0.000 0.303 139 T C -2.433 172.227 174.700 -0.066 0.000 1.142 139 T CA -1.857 60.207 62.100 -0.060 0.000 1.007 139 T CB 1.741 70.573 68.868 -0.061 0.000 1.156 139 T HN -0.349 nan 8.240 nan 0.000 0.490 140 P HA 0.129 nan 4.420 nan 0.000 0.217 140 P C 0.773 178.021 177.300 -0.087 0.000 1.151 140 P CA 2.063 65.115 63.100 -0.079 0.000 0.849 140 P CB -0.395 31.253 31.700 -0.086 0.000 0.787 141 G N -1.143 107.600 108.800 -0.094 0.000 3.055 141 G HA2 -0.063 3.899 3.960 0.004 0.000 0.685 141 G HA3 -0.063 3.899 3.960 0.004 0.000 0.685 141 G C -0.873 173.943 174.900 -0.139 0.000 1.212 141 G CA -0.995 44.046 45.100 -0.098 0.000 0.822 141 G HN 0.083 nan 8.290 nan 0.000 0.610 142 I N 3.117 123.599 120.570 -0.147 0.000 2.352 142 I HA 0.378 4.550 4.170 0.004 0.000 0.290 142 I C 0.982 176.884 176.117 -0.359 0.000 1.036 142 I CA -0.383 60.763 61.300 -0.258 0.000 1.336 142 I CB 0.781 38.664 38.000 -0.195 0.000 1.407 142 I HN 0.289 nan 8.210 nan 0.000 0.497 143 R N 6.220 126.421 120.500 -0.499 0.000 2.407 143 R HA 0.625 4.967 4.340 0.004 0.000 0.303 143 R C -1.336 174.525 176.300 -0.732 0.000 0.981 143 R CA -0.827 54.978 56.100 -0.492 0.000 0.905 143 R CB 1.693 31.808 30.300 -0.308 0.000 1.099 143 R HN 0.450 nan 8.270 nan 0.000 0.459 144 Y N -0.155 119.777 120.300 -0.613 0.000 2.625 144 Y HA 0.248 4.800 4.550 0.003 0.000 0.338 144 Y C 0.003 175.618 175.900 -0.476 0.000 1.123 144 Y CA -0.961 56.763 58.100 -0.626 0.000 1.046 144 Y CB 2.115 40.016 38.460 -0.931 0.000 1.299 144 Y HN 0.478 nan 8.280 nan 0.000 0.464 145 Q N -0.143 119.632 119.800 -0.041 0.000 2.495 145 Q HA 0.560 4.902 4.340 0.004 0.000 0.287 145 Q C -2.063 173.976 176.000 0.065 0.000 1.078 145 Q CA -1.107 54.749 55.803 0.088 0.000 0.793 145 Q CB 2.398 31.171 28.738 0.058 0.000 1.459 145 Q HN 0.661 nan 8.270 nan 0.000 0.422 146 Y N 0.816 121.212 120.300 0.160 0.000 2.301 146 Y HA 0.235 4.787 4.550 0.004 0.000 0.325 146 Y C 0.595 176.522 175.900 0.045 0.000 1.203 146 Y CA 0.304 58.468 58.100 0.107 0.000 1.255 146 Y CB 1.490 40.014 38.460 0.107 0.000 1.232 146 Y HN 0.802 nan 8.280 nan 0.000 0.501 147 N N -0.138 118.657 118.700 0.159 0.000 2.397 147 N HA 0.107 4.849 4.740 0.004 0.000 0.190 147 N C -0.640 174.952 175.510 0.138 0.000 1.099 147 N CA 0.089 53.202 53.050 0.105 0.000 0.876 147 N CB 0.828 39.341 38.487 0.044 0.000 1.143 147 N HN 0.345 nan 8.380 nan 0.000 0.468 148 V N -1.162 118.870 119.914 0.197 0.000 3.177 148 V HA 0.483 4.606 4.120 0.004 0.000 0.319 148 V C 0.016 176.247 176.094 0.227 0.000 1.125 148 V CA -1.233 61.194 62.300 0.213 0.000 1.029 148 V CB 1.093 33.051 31.823 0.226 0.000 1.119 148 V HN -0.061 nan 8.190 nan 0.000 0.452 149 L N 3.252 124.599 121.223 0.207 0.000 2.513 149 L HA 0.318 4.661 4.340 0.004 0.000 0.272 149 L C -2.084 174.848 176.870 0.103 0.000 1.187 149 L CA -1.022 53.880 54.840 0.103 0.000 0.895 149 L CB 0.503 42.568 42.059 0.010 0.000 1.147 149 L HN 0.571 nan 8.230 nan 0.000 0.483 150 P HA 0.182 nan 4.420 nan 0.000 0.290 150 P C -1.308 176.005 177.300 0.023 0.000 1.275 150 P CA -0.821 62.085 63.100 -0.323 0.000 0.841 150 P CB 1.010 31.912 31.700 -1.330 0.000 1.042 151 Q N 0.779 120.756 119.800 0.295 0.000 2.300 151 Q HA 0.354 4.696 4.340 0.004 0.000 0.280 151 Q C 1.172 177.383 176.000 0.352 0.000 1.033 151 Q CA 0.945 56.959 55.803 0.351 0.000 0.903 151 Q CB -0.125 28.782 28.738 0.281 0.000 1.195 151 Q HN 0.898 nan 8.270 nan 0.000 0.386 152 G N 1.951 110.949 108.800 0.329 0.000 2.213 152 G HA2 -0.249 3.713 3.960 0.004 0.000 0.226 152 G HA3 -0.249 3.713 3.960 0.004 0.000 0.226 152 G C -0.700 174.408 174.900 0.347 0.000 0.992 152 G CA -0.249 45.096 45.100 0.409 0.000 0.632 152 G HN 0.661 nan 8.290 nan 0.000 0.511 153 W N 2.681 123.867 121.300 -0.191 0.000 2.351 153 W HA 0.637 5.299 4.660 0.003 0.000 0.311 153 W C 1.345 177.706 176.519 -0.263 0.000 1.168 153 W CA -0.698 56.383 57.345 -0.440 0.000 1.200 153 W CB 1.129 30.100 29.460 -0.816 0.000 1.221 153 W HN 0.161 nan 8.180 nan 0.000 0.519 154 K N 3.299 123.377 120.400 -0.537 0.000 2.127 154 K HA -0.178 4.144 4.320 0.004 0.000 0.208 154 K C 1.735 177.760 176.600 -0.958 0.000 1.047 154 K CA 2.186 58.128 56.287 -0.574 0.000 0.927 154 K CB -0.555 31.760 32.500 -0.308 0.000 0.716 154 K HN 0.733 nan 8.250 nan 0.000 0.450 155 G N -0.263 107.361 108.800 -1.960 0.000 2.484 155 G HA2 -0.147 3.815 3.960 0.004 0.000 0.218 155 G HA3 -0.147 3.815 3.960 0.004 0.000 0.218 155 G C 1.313 175.400 174.900 -1.355 0.000 1.130 155 G CA 0.602 44.488 45.100 -2.024 0.000 0.784 155 G HN 0.349 nan 8.290 nan 0.000 0.543 156 S N 1.830 116.934 115.700 -0.992 0.000 2.359 156 S HA -0.097 4.375 4.470 0.004 0.000 0.224 156 S C 0.032 174.215 174.600 -0.695 0.000 1.035 156 S CA 1.618 59.329 58.200 -0.815 0.000 1.018 156 S CB -0.904 61.556 63.200 -1.232 0.000 0.876 156 S HN 0.348 nan 8.310 nan 0.000 0.448 157 P HA 0.085 nan 4.420 nan 0.000 0.217 157 P C 1.447 178.633 177.300 -0.189 0.000 1.151 157 P CA 1.256 64.297 63.100 -0.099 0.000 0.828 157 P CB -0.124 31.514 31.700 -0.102 0.000 0.788 158 A N -0.314 122.223 122.820 -0.471 0.000 1.877 158 A HA -0.170 4.152 4.320 0.004 0.000 0.216 158 A C 2.205 179.523 177.584 -0.443 0.000 1.186 158 A CA 1.545 53.230 52.037 -0.587 0.000 0.620 158 A CB -1.641 16.557 19.000 -1.336 0.000 0.822 158 A HN 0.114 nan 8.150 nan 0.000 0.443 159 I N -2.472 117.825 120.570 -0.454 0.000 2.617 159 I HA -0.100 4.072 4.170 0.004 0.000 0.256 159 I C 1.882 177.984 176.117 -0.025 0.000 1.167 159 I CA 0.956 62.124 61.300 -0.220 0.000 1.469 159 I CB -0.045 37.844 38.000 -0.186 0.000 1.098 159 I HN 0.407 nan 8.210 nan 0.000 0.436 160 F N 0.955 120.827 119.950 -0.131 0.000 2.660 160 F HA 0.064 4.593 4.527 0.004 0.000 0.302 160 F C 2.088 177.870 175.800 -0.030 0.000 1.103 160 F CA 0.031 58.024 58.000 -0.013 0.000 1.340 160 F CB -0.007 39.082 39.000 0.148 0.000 1.048 160 F HN -0.057 nan 8.300 nan 0.000 0.551 161 Q N 0.356 120.167 119.800 0.017 0.000 2.050 161 Q HA -0.143 4.199 4.340 0.004 0.000 0.202 161 Q C 2.225 178.153 176.000 -0.119 0.000 0.980 161 Q CA 2.399 58.181 55.803 -0.034 0.000 0.840 161 Q CB -0.466 28.238 28.738 -0.056 0.000 0.898 161 Q HN 0.358 nan 8.270 nan 0.000 0.424 162 S N 0.083 115.696 115.700 -0.144 0.000 2.365 162 S HA -0.194 4.278 4.470 0.004 0.000 0.221 162 S C 2.007 176.457 174.600 -0.249 0.000 1.037 162 S CA 1.589 59.696 58.200 -0.155 0.000 1.060 162 S CB -0.779 62.343 63.200 -0.129 0.000 0.974 162 S HN 0.511 nan 8.310 nan 0.000 0.427 163 S N 1.292 116.758 115.700 -0.390 0.000 2.420 163 S HA -0.120 4.352 4.470 0.004 0.000 0.237 163 S C 1.752 175.965 174.600 -0.645 0.000 1.023 163 S CA 1.499 59.349 58.200 -0.583 0.000 0.991 163 S CB -0.342 62.332 63.200 -0.877 0.000 0.792 163 S HN 0.390 nan 8.310 nan 0.000 0.488 164 M N 1.711 121.007 119.600 -0.506 0.000 2.388 164 M HA 0.067 4.549 4.480 0.004 0.000 0.265 164 M C 1.744 177.937 176.300 -0.178 0.000 1.088 164 M CA 1.246 56.416 55.300 -0.217 0.000 1.134 164 M CB -0.909 31.744 32.600 0.089 0.000 1.384 164 M HN 0.137 nan 8.290 nan 0.000 0.447 165 T N 0.050 114.501 114.554 -0.172 0.000 2.770 165 T HA -0.084 4.268 4.350 0.004 0.000 0.258 165 T C 1.755 176.352 174.700 -0.172 0.000 1.039 165 T CA 1.342 63.367 62.100 -0.124 0.000 1.143 165 T CB -0.243 68.575 68.868 -0.083 0.000 0.866 165 T HN 0.397 nan 8.240 nan 0.000 0.428 166 K N 1.100 121.369 120.400 -0.217 0.000 2.034 166 K HA -0.161 4.161 4.320 0.004 0.000 0.214 166 K C 2.230 178.583 176.600 -0.412 0.000 1.051 166 K CA 1.662 57.806 56.287 -0.238 0.000 0.931 166 K CB -0.468 31.889 32.500 -0.238 0.000 0.715 166 K HN 0.332 nan 8.250 nan 0.000 0.446 167 I N 1.069 121.239 120.570 -0.665 0.000 2.208 167 I HA -0.295 3.877 4.170 0.004 0.000 0.245 167 I C 2.171 178.018 176.117 -0.451 0.000 1.097 167 I CA 1.164 61.811 61.300 -1.088 0.000 1.363 167 I CB -0.219 37.230 38.000 -0.919 0.000 1.051 167 I HN 0.210 nan 8.210 nan 0.000 0.413 168 L N 0.075 121.168 121.223 -0.216 0.000 2.341 168 L HA -0.075 4.267 4.340 0.004 0.000 0.214 168 L C 2.432 179.306 176.870 0.007 0.000 1.115 168 L CA 0.478 55.283 54.840 -0.057 0.000 0.820 168 L CB -0.576 41.452 42.059 -0.052 0.000 0.944 168 L HN 0.276 nan 8.230 nan 0.000 0.452 169 E N 1.066 121.248 120.200 -0.029 0.000 2.113 169 E HA -0.282 4.070 4.350 0.004 0.000 0.210 169 E C -0.586 176.052 176.600 0.064 0.000 1.040 169 E CA 2.300 58.708 56.400 0.014 0.000 0.847 169 E CB -0.681 29.019 29.700 -0.000 0.000 0.755 169 E HN 0.307 nan 8.360 nan 0.000 0.459 170 P HA -0.153 nan 4.420 nan 0.000 0.210 170 P C 1.177 178.508 177.300 0.052 0.000 1.189 170 P CA 1.260 64.446 63.100 0.142 0.000 0.920 170 P CB -0.324 31.584 31.700 0.347 0.000 0.782 171 F N 0.061 119.895 119.950 -0.194 0.000 2.111 171 F HA -0.311 4.219 4.527 0.004 0.000 0.300 171 F C 2.506 178.242 175.800 -0.107 0.000 1.088 171 F CA 1.564 59.417 58.000 -0.246 0.000 1.243 171 F CB -0.286 38.497 39.000 -0.363 0.000 0.996 171 F HN -0.284 nan 8.300 nan 0.000 0.483 172 R N 0.877 121.476 120.500 0.165 0.000 2.113 172 R HA -0.195 4.147 4.340 0.004 0.000 0.231 172 R C 2.169 178.492 176.300 0.038 0.000 1.129 172 R CA 2.350 58.515 56.100 0.107 0.000 0.915 172 R CB -0.537 29.805 30.300 0.070 0.000 0.837 172 R HN 0.232 nan 8.270 nan 0.000 0.430 173 K N -0.512 119.898 120.400 0.017 0.000 2.057 173 K HA -0.189 4.133 4.320 0.004 0.000 0.207 173 K C 2.177 178.754 176.600 -0.038 0.000 1.049 173 K CA 1.454 57.739 56.287 -0.003 0.000 0.931 173 K CB -0.169 32.335 32.500 0.006 0.000 0.714 173 K HN 0.136 nan 8.250 nan 0.000 0.440 174 Q N 1.721 121.477 119.800 -0.074 0.000 2.119 174 Q HA -0.095 4.247 4.340 0.004 0.000 0.201 174 Q C -0.157 175.729 176.000 -0.190 0.000 0.972 174 Q CA 1.561 57.283 55.803 -0.135 0.000 0.847 174 Q CB 0.090 28.716 28.738 -0.187 0.000 0.903 174 Q HN 0.200 nan 8.270 nan 0.000 0.433 175 N N -0.190 118.377 118.700 -0.222 0.000 2.735 175 N HA 0.238 4.981 4.740 0.004 0.000 0.312 175 N C -2.417 173.063 175.510 -0.050 0.000 1.843 175 N CA -1.139 51.795 53.050 -0.193 0.000 0.945 175 N CB 1.312 39.581 38.487 -0.364 0.000 1.299 175 N HN 0.110 nan 8.380 nan 0.000 0.489 176 P HA -0.169 nan 4.420 nan 0.000 0.224 176 P C 0.393 177.700 177.300 0.011 0.000 1.142 176 P CA 1.125 64.224 63.100 -0.002 0.000 0.778 176 P CB 0.110 31.803 31.700 -0.011 0.000 0.764 177 D N -1.494 118.910 120.400 0.007 0.000 2.352 177 D HA -0.037 4.605 4.640 0.004 0.000 0.232 177 D C 0.449 176.779 176.300 0.050 0.000 1.055 177 D CA 0.478 54.489 54.000 0.019 0.000 0.891 177 D CB -0.051 40.755 40.800 0.010 0.000 0.897 177 D HN 0.161 nan 8.370 nan 0.000 0.529 178 I N 1.141 121.758 120.570 0.078 0.000 2.474 178 I HA 0.219 4.391 4.170 0.004 0.000 0.294 178 I C -0.229 175.950 176.117 0.103 0.000 1.005 178 I CA -1.159 60.212 61.300 0.119 0.000 1.113 178 I CB 2.142 40.271 38.000 0.215 0.000 1.289 178 I HN -0.298 nan 8.210 nan 0.000 0.436 179 V N 6.441 126.410 119.914 0.092 0.000 2.304 179 V HA 0.315 4.437 4.120 0.004 0.000 0.269 179 V C 0.273 176.442 176.094 0.125 0.000 1.036 179 V CA -0.433 61.917 62.300 0.082 0.000 0.840 179 V CB 1.094 32.942 31.823 0.041 0.000 1.036 179 V HN 0.370 nan 8.190 nan 0.000 0.466 180 I N 5.657 126.304 120.570 0.129 0.000 2.297 180 I HA 0.339 4.511 4.170 0.004 0.000 0.291 180 I C -0.452 175.803 176.117 0.229 0.000 1.033 180 I CA -0.307 61.076 61.300 0.138 0.000 1.253 180 I CB 0.648 38.682 38.000 0.058 0.000 1.396 180 I HN 0.618 nan 8.210 nan 0.000 0.476 181 Y N 6.517 126.906 120.300 0.147 0.000 2.364 181 Y HA 0.438 4.990 4.550 0.004 0.000 0.340 181 Y C -0.097 175.968 175.900 0.276 0.000 0.975 181 Y CA -0.742 57.473 58.100 0.192 0.000 1.089 181 Y CB 1.633 40.209 38.460 0.192 0.000 1.192 181 Y HN 0.618 nan 8.280 nan 0.000 0.454 182 Q N 5.258 124.880 119.800 -0.297 0.000 2.274 182 Q HA 0.354 4.696 4.340 0.004 0.000 0.260 182 Q C -2.301 173.417 176.000 -0.470 0.000 0.974 182 Q CA -0.875 54.770 55.803 -0.263 0.000 0.876 182 Q CB 1.717 30.406 28.738 -0.081 0.000 1.297 182 Q HN 0.800 nan 8.270 nan 0.000 0.446 183 Y N 6.280 126.436 120.300 -0.240 0.000 2.307 183 Y HA 0.253 4.805 4.550 0.004 0.000 0.323 183 Y C -0.233 175.732 175.900 0.108 0.000 1.100 183 Y CA -0.545 57.494 58.100 -0.102 0.000 1.140 183 Y CB 0.784 39.211 38.460 -0.055 0.000 1.159 183 Y HN 0.929 nan 8.280 nan 0.000 0.436 184 M N 1.465 120.920 119.600 -0.242 0.000 7.319 184 M HA -0.378 4.105 4.480 0.004 0.000 0.305 184 M C 0.236 176.614 176.300 0.129 0.000 0.480 184 M CA 2.218 57.489 55.300 -0.049 0.000 1.311 184 M CB -1.480 31.159 32.600 0.065 0.000 0.421 184 M HN 0.729 nan 8.290 nan 0.000 0.673 185 D N 1.185 121.694 120.400 0.182 0.000 2.328 185 D HA 0.223 4.865 4.640 0.004 0.000 0.221 185 D C -0.304 175.984 176.300 -0.020 0.000 1.072 185 D CA 0.435 54.454 54.000 0.032 0.000 0.850 185 D CB -0.003 40.827 40.800 0.049 0.000 0.922 185 D HN 0.311 nan 8.370 nan 0.000 0.516 186 D N 0.346 120.806 120.400 0.101 0.000 2.252 186 D HA 0.362 5.005 4.640 0.004 0.000 0.245 186 D C -0.555 175.722 176.300 -0.039 0.000 1.009 186 D CA -0.592 53.418 54.000 0.016 0.000 0.870 186 D CB 2.336 43.201 40.800 0.109 0.000 1.251 186 D HN -0.136 nan 8.370 nan 0.000 0.460 187 L N 2.207 123.321 121.223 -0.181 0.000 2.333 187 L HA 0.343 4.685 4.340 0.004 0.000 0.280 187 L C -1.446 175.285 176.870 -0.232 0.000 1.004 187 L CA -0.625 54.144 54.840 -0.119 0.000 0.820 187 L CB 0.924 42.916 42.059 -0.112 0.000 1.247 187 L HN 0.244 nan 8.230 nan 0.000 0.416 188 Y N 3.898 124.240 120.300 0.070 0.000 2.328 188 Y HA 0.540 5.092 4.550 0.004 0.000 0.337 188 Y C -0.071 175.892 175.900 0.106 0.000 1.008 188 Y CA -0.681 57.490 58.100 0.120 0.000 1.129 188 Y CB 1.579 40.168 38.460 0.215 0.000 1.185 188 Y HN 0.200 nan 8.280 nan 0.000 0.476 189 V N 3.781 123.793 119.914 0.163 0.000 2.326 189 V HA 0.623 4.745 4.120 0.004 0.000 0.281 189 V C 0.333 176.538 176.094 0.185 0.000 1.015 189 V CA -0.776 61.605 62.300 0.134 0.000 0.823 189 V CB 1.085 32.944 31.823 0.061 0.000 1.009 189 V HN 0.931 nan 8.190 nan 0.000 0.436 190 G N 3.036 111.932 108.800 0.160 0.000 2.388 190 G HA2 0.727 4.689 3.960 0.004 0.000 0.330 190 G HA3 0.727 4.689 3.960 0.004 0.000 0.330 190 G C -0.455 174.527 174.900 0.136 0.000 1.142 190 G CA -0.311 44.864 45.100 0.125 0.000 0.908 190 G HN 0.969 nan 8.290 nan 0.000 0.473 191 S N 0.230 116.008 115.700 0.130 0.000 2.548 191 S HA 0.288 4.760 4.470 0.004 0.000 0.278 191 S C -0.553 174.077 174.600 0.050 0.000 1.150 191 S CA -0.806 57.470 58.200 0.126 0.000 0.907 191 S CB 2.023 65.373 63.200 0.250 0.000 1.108 191 S HN 0.438 nan 8.310 nan 0.000 0.459 192 D N 1.348 121.760 120.400 0.019 0.000 2.349 192 D HA 0.077 4.719 4.640 0.004 0.000 0.224 192 D C 0.850 177.148 176.300 -0.002 0.000 1.029 192 D CA 0.015 54.004 54.000 -0.018 0.000 0.879 192 D CB 0.086 40.869 40.800 -0.028 0.000 0.906 192 D HN 0.402 nan 8.370 nan 0.000 0.528 193 L N 1.524 122.774 121.223 0.045 0.000 2.483 193 L HA 0.018 4.360 4.340 0.004 0.000 0.277 193 L C 0.432 177.322 176.870 0.033 0.000 1.248 193 L CA 0.041 54.912 54.840 0.052 0.000 0.825 193 L CB 0.419 42.537 42.059 0.098 0.000 1.096 193 L HN -0.256 nan 8.230 nan 0.000 0.512 194 E N 1.675 121.889 120.200 0.023 0.000 2.360 194 E HA 0.039 4.391 4.350 0.004 0.000 0.269 194 E C 1.199 177.816 176.600 0.029 0.000 1.022 194 E CA 0.632 57.033 56.400 0.001 0.000 0.887 194 E CB 0.394 30.090 29.700 -0.006 0.000 0.990 194 E HN 0.568 nan 8.360 nan 0.000 0.426 195 I N 3.576 124.140 120.570 -0.010 0.000 2.290 195 I HA -0.314 3.859 4.170 0.004 0.000 0.253 195 I C 1.552 177.699 176.117 0.051 0.000 1.112 195 I CA 1.976 63.283 61.300 0.011 0.000 1.377 195 I CB -0.174 37.798 38.000 -0.046 0.000 1.060 195 I HN 0.745 nan 8.210 nan 0.000 0.428 196 G N -0.292 108.522 108.800 0.024 0.000 2.511 196 G HA2 -0.272 3.690 3.960 0.004 0.000 0.216 196 G HA3 -0.272 3.690 3.960 0.004 0.000 0.216 196 G C 1.419 176.347 174.900 0.047 0.000 1.218 196 G CA 0.531 45.646 45.100 0.024 0.000 0.788 196 G HN 0.404 nan 8.290 nan 0.000 0.560 197 Q N -0.368 119.465 119.800 0.054 0.000 2.369 197 Q HA -0.040 4.302 4.340 0.004 0.000 0.206 197 Q C 2.067 178.115 176.000 0.080 0.000 0.963 197 Q CA 1.030 56.867 55.803 0.056 0.000 0.894 197 Q CB -0.238 28.526 28.738 0.043 0.000 0.965 197 Q HN 0.764 nan 8.270 nan 0.000 0.475 198 H N 1.618 120.698 119.070 0.017 0.000 2.265 198 H HA -0.130 4.428 4.556 0.004 0.000 0.295 198 H C 1.789 177.145 175.328 0.047 0.000 1.084 198 H CA 2.332 58.398 56.048 0.030 0.000 1.261 198 H CB 0.255 30.026 29.762 0.014 0.000 1.360 198 H HN -0.002 nan 8.280 nan 0.000 0.487 199 R N -0.624 119.885 120.500 0.016 0.000 2.152 199 R HA -0.050 4.292 4.340 0.004 0.000 0.232 199 R C 2.449 178.759 176.300 0.016 0.000 1.117 199 R CA 1.537 57.624 56.100 -0.021 0.000 0.981 199 R CB -0.525 29.781 30.300 0.010 0.000 0.870 199 R HN 0.363 nan 8.270 nan 0.000 0.451 200 T N 0.587 115.156 114.554 0.026 0.000 2.777 200 T HA -0.048 4.304 4.350 0.004 0.000 0.266 200 T C 1.579 176.312 174.700 0.055 0.000 1.040 200 T CA 0.882 63.011 62.100 0.048 0.000 1.141 200 T CB -0.007 68.886 68.868 0.042 0.000 0.868 200 T HN 0.013 nan 8.240 nan 0.000 0.444 201 K N 0.935 121.351 120.400 0.027 0.000 2.283 201 K HA 0.095 4.417 4.320 0.004 0.000 0.202 201 K C 2.061 178.735 176.600 0.124 0.000 1.048 201 K CA 0.440 56.774 56.287 0.078 0.000 0.948 201 K CB -0.338 32.194 32.500 0.053 0.000 0.742 201 K HN 0.326 nan 8.250 nan 0.000 0.458 202 I N 1.201 121.781 120.570 0.017 0.000 2.252 202 I HA -0.190 3.983 4.170 0.004 0.000 0.245 202 I C 2.035 178.217 176.117 0.107 0.000 1.102 202 I CA 1.075 62.401 61.300 0.043 0.000 1.385 202 I CB -0.767 37.289 38.000 0.092 0.000 1.064 202 I HN 0.159 nan 8.210 nan 0.000 0.414 203 E N 1.063 121.346 120.200 0.138 0.000 2.118 203 E HA -0.228 4.124 4.350 0.004 0.000 0.195 203 E C 1.861 178.545 176.600 0.141 0.000 0.992 203 E CA 1.092 57.570 56.400 0.130 0.000 0.804 203 E CB -0.138 29.639 29.700 0.128 0.000 0.741 203 E HN 0.574 nan 8.360 nan 0.000 0.458 204 E N 0.087 120.401 120.200 0.191 0.000 2.516 204 E HA -0.113 4.240 4.350 0.004 0.000 0.199 204 E C 1.655 178.548 176.600 0.488 0.000 1.069 204 E CA 0.052 56.618 56.400 0.277 0.000 0.876 204 E CB 0.145 29.977 29.700 0.221 0.000 0.843 204 E HN 0.037 nan 8.360 nan 0.000 0.530 205 L N -0.077 121.303 121.223 0.262 0.000 2.362 205 L HA 0.106 4.449 4.340 0.004 0.000 0.204 205 L C 1.880 178.729 176.870 -0.034 0.000 1.060 205 L CA 0.935 55.690 54.840 -0.141 0.000 0.827 205 L CB 0.092 41.771 42.059 -0.633 0.000 1.027 205 L HN -0.164 nan 8.230 nan 0.000 0.474 206 R N -0.317 120.177 120.500 -0.009 0.000 2.082 206 R HA -0.191 4.151 4.340 0.004 0.000 0.234 206 R C 2.110 178.432 176.300 0.037 0.000 1.136 206 R CA 1.935 58.016 56.100 -0.031 0.000 0.935 206 R CB -0.640 29.617 30.300 -0.072 0.000 0.842 206 R HN 0.363 nan 8.270 nan 0.000 0.430 207 Q N -0.317 119.530 119.800 0.077 0.000 2.234 207 Q HA -0.161 4.181 4.340 0.004 0.000 0.206 207 Q C 1.856 177.940 176.000 0.141 0.000 0.980 207 Q CA 1.247 57.104 55.803 0.090 0.000 0.869 207 Q CB -0.388 28.406 28.738 0.093 0.000 0.912 207 Q HN 0.431 nan 8.270 nan 0.000 0.436 208 H N -0.602 118.547 119.070 0.131 0.000 2.551 208 H HA 0.089 4.647 4.556 0.004 0.000 0.266 208 H C 1.122 176.596 175.328 0.243 0.000 0.977 208 H CA 0.559 56.736 56.048 0.214 0.000 1.163 208 H CB 0.322 30.287 29.762 0.339 0.000 1.381 208 H HN 0.255 nan 8.280 nan 0.000 0.581 209 L N -0.494 120.860 121.223 0.218 0.000 2.316 209 L HA -0.052 4.291 4.340 0.004 0.000 0.207 209 L C 2.383 179.340 176.870 0.145 0.000 1.070 209 L CA -0.027 54.921 54.840 0.179 0.000 0.820 209 L CB -0.008 42.085 42.059 0.058 0.000 0.992 209 L HN 0.184 nan 8.230 nan 0.000 0.466 210 L N 0.167 121.437 121.223 0.078 0.000 2.046 210 L HA -0.204 4.139 4.340 0.004 0.000 0.208 210 L C 2.735 179.619 176.870 0.023 0.000 1.077 210 L CA 1.446 56.309 54.840 0.039 0.000 0.747 210 L CB -0.997 41.069 42.059 0.013 0.000 0.896 210 L HN 0.298 nan 8.230 nan 0.000 0.432 211 R N -0.450 120.041 120.500 -0.016 0.000 2.165 211 R HA -0.201 4.141 4.340 0.004 0.000 0.254 211 R C 0.883 177.057 176.300 -0.210 0.000 1.153 211 R CA 1.357 57.349 56.100 -0.181 0.000 0.971 211 R CB -0.169 29.930 30.300 -0.335 0.000 0.878 211 R HN 0.250 nan 8.270 nan 0.000 0.449 225 P HA -0.168 nan 4.420 nan 0.000 0.078 225 P C -2.563 174.559 177.300 -0.298 0.000 0.726 225 P CA 0.531 63.503 63.100 -0.213 0.000 1.045 225 P CB -0.518 31.064 31.700 -0.196 0.000 1.739 226 P HA 0.279 nan 4.420 nan 0.000 0.284 226 P C -0.325 176.769 177.300 -0.345 0.000 1.287 226 P CA -0.628 62.251 63.100 -0.368 0.000 0.824 226 P CB 0.901 32.481 31.700 -0.199 0.000 1.180 227 F N -0.551 119.384 119.950 -0.026 0.000 2.410 227 F HA 0.301 4.830 4.527 0.004 0.000 0.334 227 F C 1.010 176.808 175.800 -0.003 0.000 1.134 227 F CA -0.033 57.966 58.000 -0.001 0.000 1.227 227 F CB -0.085 38.936 39.000 0.034 0.000 1.194 227 F HN -0.004 nan 8.300 nan 0.000 0.571 228 L N 0.855 122.229 121.223 0.251 0.000 2.322 228 L HA 0.477 4.820 4.340 0.004 0.000 0.269 228 L C -1.003 176.098 176.870 0.384 0.000 1.012 228 L CA -0.727 54.237 54.840 0.205 0.000 0.815 228 L CB 1.330 43.512 42.059 0.204 0.000 1.295 228 L HN 0.727 nan 8.230 nan 0.000 0.438 233 E N 2.326 122.552 120.200 0.044 0.000 2.345 233 E HA 0.502 4.855 4.350 0.004 0.000 0.259 233 E C -1.391 175.004 176.600 -0.343 0.000 1.117 233 E CA -0.508 55.795 56.400 -0.162 0.000 0.913 233 E CB 1.649 31.171 29.700 -0.297 0.000 1.057 233 E HN 0.440 nan 8.360 nan 0.000 0.432 234 L N 0.572 121.517 121.223 -0.463 0.000 2.319 234 L HA 0.337 4.679 4.340 0.004 0.000 0.267 234 L C -0.065 176.414 176.870 -0.650 0.000 1.011 234 L CA -0.792 53.787 54.840 -0.434 0.000 0.818 234 L CB 1.493 43.401 42.059 -0.253 0.000 1.316 234 L HN 0.425 nan 8.230 nan 0.000 0.432 235 H N 0.894 119.881 119.070 -0.139 0.000 2.675 235 H HA 0.234 4.792 4.556 0.004 0.000 0.258 235 H C -2.126 172.763 175.328 -0.733 0.000 1.271 235 H CA -1.832 54.026 56.048 -0.316 0.000 1.462 235 H CB 1.207 30.867 29.762 -0.169 0.000 1.467 235 H HN 0.322 nan 8.280 nan 0.000 0.501 236 P HA -0.206 nan 4.420 nan 0.000 0.216 236 P C 1.296 178.040 177.300 -0.927 0.000 1.153 236 P CA 1.699 63.716 63.100 -1.806 0.000 0.858 236 P CB 0.353 31.357 31.700 -1.161 0.000 0.789 237 D N 0.998 121.102 120.400 -0.493 0.000 2.191 237 D HA -0.237 4.405 4.640 0.004 0.000 0.195 237 D C 0.857 177.063 176.300 -0.158 0.000 1.003 237 D CA 1.483 55.329 54.000 -0.258 0.000 0.867 237 D CB -0.971 39.719 40.800 -0.184 0.000 0.926 237 D HN 0.288 nan 8.370 nan 0.000 0.450 238 K N -0.982 119.338 120.400 -0.134 0.000 2.811 238 K HA 0.126 4.448 4.320 0.004 0.000 0.217 238 K C -0.625 176.099 176.600 0.207 0.000 1.115 238 K CA -0.613 55.690 56.287 0.027 0.000 1.179 238 K CB -0.105 32.422 32.500 0.046 0.000 0.994 238 K HN 0.122 nan 8.250 nan 0.000 0.464 239 W N 3.796 125.111 121.300 0.025 0.000 1.611 239 W HA 0.096 4.758 4.660 0.004 0.000 0.395 239 W C 0.117 176.661 176.519 0.041 0.000 0.698 239 W CA -1.009 56.360 57.345 0.039 0.000 1.845 239 W CB -0.678 28.788 29.460 0.010 0.000 1.818 239 W HN 0.074 nan 8.180 nan 0.000 0.270 240 T N -1.868 112.831 114.554 0.242 0.000 2.907 240 T HA 0.307 4.659 4.350 0.004 0.000 0.298 240 T C 0.215 175.003 174.700 0.147 0.000 1.017 240 T CA -0.691 61.505 62.100 0.160 0.000 1.118 240 T CB 2.284 71.224 68.868 0.119 0.000 0.948 240 T HN -0.009 nan 8.240 nan 0.000 0.531 241 V N 2.026 122.016 119.914 0.126 0.000 2.924 241 V HA 0.254 4.376 4.120 0.004 0.000 0.305 241 V C 0.238 176.386 176.094 0.090 0.000 1.073 241 V CA -0.407 61.958 62.300 0.107 0.000 1.098 241 V CB 1.193 33.088 31.823 0.119 0.000 1.000 241 V HN 1.058 nan 8.190 nan 0.000 0.484 242 Q N 8.066 127.905 119.800 0.066 0.000 2.465 242 Q HA 0.452 4.795 4.340 0.004 0.000 0.237 242 Q C -2.316 173.755 176.000 0.119 0.000 1.051 242 Q CA -1.939 53.909 55.803 0.075 0.000 0.874 242 Q CB 1.089 29.848 28.738 0.035 0.000 1.207 242 Q HN 0.678 nan 8.270 nan 0.000 0.508 243 P HA 0.071 nan 4.420 nan 0.000 0.275 243 P C -0.383 177.009 177.300 0.154 0.000 1.270 243 P CA -0.186 62.996 63.100 0.136 0.000 0.791 243 P CB 1.055 32.810 31.700 0.091 0.000 1.089 244 I N 0.057 120.711 120.570 0.140 0.000 2.396 244 I HA 0.219 4.391 4.170 0.004 0.000 0.292 244 I C 0.527 176.688 176.117 0.073 0.000 0.999 244 I CA -0.730 60.657 61.300 0.144 0.000 1.310 244 I CB 1.388 39.474 38.000 0.143 0.000 1.404 244 I HN 0.135 nan 8.210 nan 0.000 0.496 245 V N 5.098 125.067 119.914 0.092 0.000 2.823 245 V HA 0.631 4.754 4.120 0.004 0.000 0.312 245 V C -0.614 175.528 176.094 0.080 0.000 1.072 245 V CA -0.879 61.461 62.300 0.066 0.000 0.937 245 V CB 1.925 33.788 31.823 0.067 0.000 1.013 245 V HN 0.530 nan 8.190 nan 0.000 0.430 246 L N 3.681 124.949 121.223 0.076 0.000 2.334 246 L HA 0.635 4.977 4.340 0.004 0.000 0.272 246 L C -2.018 174.925 176.870 0.122 0.000 1.020 246 L CA -1.827 53.083 54.840 0.116 0.000 0.812 246 L CB 1.990 44.123 42.059 0.123 0.000 1.264 246 L HN 0.549 nan 8.230 nan 0.000 0.439 247 P HA 0.073 nan 4.420 nan 0.000 0.269 247 P C -1.163 176.156 177.300 0.032 0.000 1.209 247 P CA -0.200 62.918 63.100 0.030 0.000 0.776 247 P CB 1.059 32.726 31.700 -0.054 0.000 0.876 248 E N 1.729 121.897 120.200 -0.053 0.000 2.182 248 E HA 0.277 4.629 4.350 0.004 0.000 0.258 248 E C -0.563 175.926 176.600 -0.185 0.000 0.879 248 E CA -0.699 55.683 56.400 -0.030 0.000 0.754 248 E CB 0.772 30.485 29.700 0.022 0.000 1.162 248 E HN 0.324 nan 8.360 nan 0.000 0.419 249 K N 2.180 122.356 120.400 -0.374 0.000 2.433 249 K HA 0.477 4.800 4.320 0.004 0.000 0.252 249 K C -0.526 175.893 176.600 -0.302 0.000 1.015 249 K CA -0.842 55.182 56.287 -0.438 0.000 0.860 249 K CB 1.523 33.594 32.500 -0.715 0.000 1.359 249 K HN 0.065 nan 8.250 nan 0.000 0.452 250 D N 0.523 120.798 120.400 -0.209 0.000 2.107 250 D HA -0.035 4.607 4.640 0.004 0.000 0.204 250 D C -0.054 176.213 176.300 -0.056 0.000 0.978 250 D CA 1.138 55.086 54.000 -0.087 0.000 0.852 250 D CB 0.144 40.907 40.800 -0.061 0.000 1.008 250 D HN 0.345 nan 8.370 nan 0.000 0.458 251 S N -0.787 114.852 115.700 -0.102 0.000 2.472 251 S HA 0.418 4.890 4.470 0.004 0.000 0.303 251 S C -1.300 173.261 174.600 -0.065 0.000 1.099 251 S CA -0.704 57.492 58.200 -0.007 0.000 1.077 251 S CB 0.853 64.057 63.200 0.006 0.000 1.031 251 S HN 0.147 nan 8.310 nan 0.000 0.487 252 W N 2.556 123.856 121.300 0.000 0.000 2.294 252 W HA 0.373 5.036 4.660 0.004 0.000 0.314 252 W C 1.052 177.572 176.519 0.002 0.000 1.044 252 W CA -0.639 56.707 57.345 0.001 0.000 1.284 252 W CB 0.639 30.099 29.460 0.001 0.000 1.231 252 W HN 0.687 nan 8.180 nan 0.000 0.419 253 T N -1.460 113.204 114.554 0.184 0.000 2.732 253 T HA 0.134 4.486 4.350 0.004 0.000 0.287 253 T C 0.985 175.770 174.700 0.142 0.000 0.993 253 T CA -0.513 61.661 62.100 0.123 0.000 0.966 253 T CB 0.846 69.755 68.868 0.068 0.000 1.047 253 T HN 0.180 nan 8.240 nan 0.000 0.527 254 V N 1.490 121.459 119.914 0.091 0.000 2.453 254 V HA -0.117 4.006 4.120 0.004 0.000 0.247 254 V C 2.895 179.040 176.094 0.084 0.000 1.048 254 V CA 2.034 64.380 62.300 0.077 0.000 1.049 254 V CB -1.298 30.554 31.823 0.049 0.000 0.672 254 V HN 0.978 nan 8.190 nan 0.000 0.457 255 N N 0.182 118.928 118.700 0.076 0.000 2.120 255 N HA -0.232 4.511 4.740 0.004 0.000 0.188 255 N C 1.514 177.087 175.510 0.106 0.000 1.024 255 N CA 1.727 54.820 53.050 0.072 0.000 0.852 255 N CB -0.039 38.477 38.487 0.049 0.000 1.003 255 N HN 0.442 nan 8.380 nan 0.000 0.424 256 D N 1.140 121.626 120.400 0.143 0.000 2.092 256 D HA -0.146 4.497 4.640 0.004 0.000 0.193 256 D C 2.078 178.567 176.300 0.315 0.000 0.994 256 D CA 0.763 54.901 54.000 0.231 0.000 0.828 256 D CB -0.315 40.657 40.800 0.287 0.000 0.963 256 D HN 0.329 nan 8.370 nan 0.000 0.450 257 I N 0.982 121.712 120.570 0.267 0.000 2.264 257 I HA -0.217 3.956 4.170 0.004 0.000 0.248 257 I C 2.333 178.501 176.117 0.085 0.000 1.111 257 I CA 1.126 62.501 61.300 0.126 0.000 1.382 257 I CB -1.137 36.887 38.000 0.040 0.000 1.060 257 I HN 0.109 nan 8.210 nan 0.000 0.418 258 Q N 0.291 120.146 119.800 0.091 0.000 2.119 258 Q HA -0.156 4.186 4.340 0.004 0.000 0.201 258 Q C 2.252 178.311 176.000 0.099 0.000 0.972 258 Q CA 1.137 56.985 55.803 0.075 0.000 0.847 258 Q CB 0.066 28.843 28.738 0.065 0.000 0.903 258 Q HN 0.410 nan 8.270 nan 0.000 0.433 259 K N 0.518 120.991 120.400 0.122 0.000 2.025 259 K HA -0.148 4.174 4.320 0.004 0.000 0.207 259 K C 2.135 178.831 176.600 0.160 0.000 1.049 259 K CA 0.732 57.103 56.287 0.141 0.000 0.933 259 K CB -0.558 32.021 32.500 0.132 0.000 0.714 259 K HN 0.152 nan 8.250 nan 0.000 0.438 260 L N 1.582 122.908 121.223 0.172 0.000 1.990 260 L HA -0.191 4.151 4.340 0.004 0.000 0.213 260 L C 2.233 179.142 176.870 0.066 0.000 1.072 260 L CA 1.538 56.466 54.840 0.147 0.000 0.755 260 L CB -0.590 41.562 42.059 0.156 0.000 0.889 260 L HN -0.119 nan 8.230 nan 0.000 0.432 261 V N 0.152 120.089 119.914 0.037 0.000 2.295 261 V HA -0.223 3.899 4.120 0.004 0.000 0.246 261 V C 2.637 178.745 176.094 0.023 0.000 1.049 261 V CA 1.830 64.133 62.300 0.005 0.000 1.024 261 V CB -1.646 30.175 31.823 -0.003 0.000 0.648 261 V HN 0.664 nan 8.190 nan 0.000 0.447 262 G N -0.453 108.392 108.800 0.076 0.000 2.491 262 G HA2 -0.366 3.596 3.960 0.004 0.000 0.218 262 G HA3 -0.366 3.596 3.960 0.004 0.000 0.218 262 G C 1.638 176.569 174.900 0.052 0.000 1.180 262 G CA 1.336 46.508 45.100 0.120 0.000 0.774 262 G HN 0.489 nan 8.290 nan 0.000 0.562 263 K N -0.085 120.369 120.400 0.091 0.000 2.009 263 K HA -0.012 4.310 4.320 0.004 0.000 0.210 263 K C 2.610 179.176 176.600 -0.055 0.000 1.049 263 K CA 1.182 57.447 56.287 -0.037 0.000 0.929 263 K CB -0.351 32.233 32.500 0.140 0.000 0.714 263 K HN 0.327 nan 8.250 nan 0.000 0.440 264 L N 0.881 122.087 121.223 -0.029 0.000 2.013 264 L HA -0.272 4.070 4.340 0.004 0.000 0.212 264 L C 2.413 179.201 176.870 -0.138 0.000 1.073 264 L CA 1.744 56.537 54.840 -0.078 0.000 0.753 264 L CB -0.669 41.349 42.059 -0.069 0.000 0.890 264 L HN 0.397 nan 8.230 nan 0.000 0.432 265 N N -0.474 118.154 118.700 -0.120 0.000 2.104 265 N HA -0.275 4.467 4.740 0.004 0.000 0.190 265 N C 1.652 177.030 175.510 -0.221 0.000 1.024 265 N CA 1.580 54.546 53.050 -0.140 0.000 0.853 265 N CB -0.300 38.139 38.487 -0.080 0.000 1.008 265 N HN 0.430 nan 8.380 nan 0.000 0.424 266 W N 0.910 121.892 121.300 -0.529 0.000 2.388 266 W HA 0.116 4.779 4.660 0.005 0.000 0.294 266 W C 1.972 178.152 176.519 -0.565 0.000 1.212 266 W CA 1.562 58.472 57.345 -0.724 0.000 1.271 266 W CB -0.596 27.944 29.460 -1.534 0.000 1.126 266 W HN 0.090 nan 8.180 nan 0.000 0.535 267 A N 0.266 122.600 122.820 -0.810 0.000 2.119 267 A HA -0.118 4.204 4.320 0.004 0.000 0.217 267 A C 2.077 179.326 177.584 -0.558 0.000 1.153 267 A CA 1.761 53.219 52.037 -0.964 0.000 0.692 267 A CB -1.327 17.391 19.000 -0.470 0.000 0.799 267 A HN 0.405 nan 8.150 nan 0.000 0.458 268 S N -0.682 114.760 115.700 -0.430 0.000 2.515 268 S HA -0.150 4.322 4.470 0.004 0.000 0.231 268 S C 1.734 176.110 174.600 -0.374 0.000 0.987 268 S CA 1.119 59.139 58.200 -0.299 0.000 0.936 268 S CB -0.387 62.682 63.200 -0.217 0.000 0.766 268 S HN 0.676 nan 8.310 nan 0.000 0.528 269 Q N 0.222 119.676 119.800 -0.576 0.000 2.123 269 Q HA 0.066 4.408 4.340 0.004 0.000 0.199 269 Q C 1.882 177.502 176.000 -0.633 0.000 0.966 269 Q CA 1.631 57.034 55.803 -0.666 0.000 0.845 269 Q CB -0.174 27.929 28.738 -1.058 0.000 0.907 269 Q HN 0.645 nan 8.270 nan 0.000 0.439 270 I N -0.940 119.224 120.570 -0.677 0.000 2.315 270 I HA -0.158 4.015 4.170 0.004 0.000 0.233 270 I C 0.192 175.993 176.117 -0.527 0.000 1.067 270 I CA 0.441 61.371 61.300 -0.616 0.000 1.376 270 I CB -0.020 37.526 38.000 -0.756 0.000 1.143 270 I HN 0.054 nan 8.210 nan 0.000 0.421 271 Y N 2.935 123.035 120.300 -0.333 0.000 2.627 271 Y HA 0.166 4.718 4.550 0.004 0.000 0.347 271 Y C -1.542 174.219 175.900 -0.231 0.000 1.099 271 Y CA -2.223 55.724 58.100 -0.254 0.000 1.408 271 Y CB -0.438 37.879 38.460 -0.240 0.000 1.247 271 Y HN 0.176 nan 8.280 nan 0.000 0.506 272 P HA -0.073 nan 4.420 nan 0.000 0.239 272 P C 1.278 178.539 177.300 -0.065 0.000 1.184 272 P CA 0.905 63.949 63.100 -0.094 0.000 0.760 272 P CB 0.329 31.970 31.700 -0.098 0.000 0.884 273 G N 0.098 108.874 108.800 -0.041 0.000 2.650 273 G HA2 -0.013 3.950 3.960 0.004 0.000 0.214 273 G HA3 -0.013 3.950 3.960 0.004 0.000 0.214 273 G C 0.774 175.635 174.900 -0.064 0.000 1.136 273 G CA -0.110 44.962 45.100 -0.046 0.000 0.789 273 G HN 0.145 nan 8.290 nan 0.000 0.536 274 I N 1.459 121.984 120.570 -0.075 0.000 2.587 274 I HA 0.161 4.333 4.170 0.004 0.000 0.284 274 I C 0.084 176.147 176.117 -0.091 0.000 1.134 274 I CA 0.260 61.501 61.300 -0.098 0.000 1.410 274 I CB 0.374 38.301 38.000 -0.122 0.000 1.392 274 I HN 0.026 nan 8.210 nan 0.000 0.545 275 K N 5.036 125.385 120.400 -0.086 0.000 2.270 275 K HA 0.501 4.823 4.320 0.004 0.000 0.255 275 K C 0.352 176.903 176.600 -0.081 0.000 0.936 275 K CA -0.609 55.632 56.287 -0.077 0.000 0.809 275 K CB 2.857 35.317 32.500 -0.066 0.000 1.131 275 K HN 0.273 nan 8.250 nan 0.000 0.427 276 V N 1.980 121.849 119.914 -0.075 0.000 3.307 276 V HA -0.053 4.069 4.120 0.004 0.000 0.244 276 V C 2.081 178.133 176.094 -0.069 0.000 1.196 276 V CA 0.392 62.647 62.300 -0.075 0.000 1.132 276 V CB -0.252 31.531 31.823 -0.067 0.000 0.875 276 V HN 0.860 nan 8.190 nan 0.000 0.468 277 R N 0.829 121.293 120.500 -0.059 0.000 2.346 277 R HA -0.388 3.954 4.340 0.004 0.000 0.244 277 R C 2.132 178.399 176.300 -0.055 0.000 1.074 277 R CA 2.902 58.971 56.100 -0.051 0.000 0.910 277 R CB -0.413 29.859 30.300 -0.047 0.000 0.970 277 R HN 0.466 nan 8.270 nan 0.000 0.432 278 Q N 0.181 119.942 119.800 -0.065 0.000 2.079 278 Q HA -0.080 4.263 4.340 0.004 0.000 0.200 278 Q C 2.430 178.379 176.000 -0.085 0.000 0.974 278 Q CA 1.556 57.316 55.803 -0.070 0.000 0.840 278 Q CB -0.244 28.449 28.738 -0.076 0.000 0.898 278 Q HN 0.511 nan 8.270 nan 0.000 0.430 279 L N -0.301 120.859 121.223 -0.105 0.000 2.131 279 L HA -0.188 4.154 4.340 0.004 0.000 0.210 279 L C 2.598 179.415 176.870 -0.089 0.000 1.092 279 L CA 0.643 55.406 54.840 -0.128 0.000 0.759 279 L CB -0.401 41.563 42.059 -0.157 0.000 0.903 279 L HN 0.236 nan 8.230 nan 0.000 0.435 280 C N 0.065 119.325 119.300 -0.067 0.000 2.435 280 C HA -0.126 4.336 4.460 0.004 0.000 0.279 280 C C 2.520 177.488 174.990 -0.038 0.000 1.321 280 C CA 0.655 59.646 59.018 -0.045 0.000 1.752 280 C CB -0.672 27.045 27.740 -0.038 0.000 1.959 280 C HN 0.402 nan 8.230 nan 0.000 0.500 281 K N 0.482 120.856 120.400 -0.043 0.000 2.574 281 K HA 0.018 4.341 4.320 0.004 0.000 0.193 281 K C 1.415 177.995 176.600 -0.034 0.000 1.035 281 K CA 0.600 56.867 56.287 -0.035 0.000 0.982 281 K CB -0.080 32.398 32.500 -0.036 0.000 0.795 281 K HN 0.563 nan 8.250 nan 0.000 0.491 282 L N -0.060 121.139 121.223 -0.041 0.000 2.202 282 L HA -0.035 4.307 4.340 0.004 0.000 0.205 282 L C 0.889 177.748 176.870 -0.018 0.000 1.083 282 L CA 0.226 55.044 54.840 -0.036 0.000 0.790 282 L CB 0.033 42.058 42.059 -0.057 0.000 0.942 282 L HN 0.101 nan 8.230 nan 0.000 0.452 283 L N 0.627 121.841 121.223 -0.015 0.000 2.777 283 L HA 0.070 4.412 4.340 0.004 0.000 0.244 283 L C 0.699 177.568 176.870 -0.002 0.000 1.235 283 L CA 0.255 55.094 54.840 -0.002 0.000 1.062 283 L CB -1.632 40.428 42.059 0.002 0.000 1.340 283 L HN 0.020 nan 8.230 nan 0.000 0.439 284 R N 1.335 121.832 120.500 -0.006 0.000 2.543 284 R HA 0.349 4.691 4.340 0.004 0.000 0.348 284 R C 1.042 177.341 176.300 -0.000 0.000 0.981 284 R CA 1.046 57.143 56.100 -0.005 0.000 1.019 284 R CB -0.720 29.576 30.300 -0.007 0.000 0.944 284 R HN 0.572 nan 8.270 nan 0.000 0.425 285 G N 2.309 111.110 108.800 0.001 0.000 2.584 285 G HA2 -0.283 3.679 3.960 0.004 0.000 0.229 285 G HA3 -0.283 3.679 3.960 0.004 0.000 0.229 285 G C -0.593 174.310 174.900 0.006 0.000 1.320 285 G CA -0.202 44.900 45.100 0.003 0.000 0.891 285 G HN 0.758 nan 8.290 nan 0.000 0.573 286 T N -0.679 113.879 114.554 0.007 0.000 3.145 286 T HA 0.656 5.008 4.350 0.004 0.000 0.362 286 T C 0.052 174.758 174.700 0.010 0.000 1.340 286 T CA -0.305 61.801 62.100 0.009 0.000 1.069 286 T CB 0.759 69.633 68.868 0.009 0.000 1.129 286 T HN 0.689 nan 8.240 nan 0.000 0.585 287 K N 1.669 122.076 120.400 0.012 0.000 2.095 287 K HA 0.721 5.043 4.320 0.004 0.000 0.252 287 K C 0.373 176.982 176.600 0.016 0.000 0.977 287 K CA -1.032 55.264 56.287 0.014 0.000 0.900 287 K CB 1.424 33.933 32.500 0.016 0.000 1.060 287 K HN 0.620 nan 8.250 nan 0.000 0.449 288 A N 1.777 124.607 122.820 0.016 0.000 2.498 288 A HA -0.010 4.312 4.320 0.004 0.000 0.239 288 A C 1.094 178.690 177.584 0.021 0.000 1.068 288 A CA -0.283 51.763 52.037 0.016 0.000 0.766 288 A CB 0.028 19.036 19.000 0.014 0.000 1.003 288 A HN 0.687 nan 8.150 nan 0.000 0.497 289 L N 2.410 123.646 121.223 0.021 0.000 2.079 289 L HA -0.151 4.191 4.340 0.004 0.000 0.210 289 L C 2.735 179.623 176.870 0.029 0.000 1.081 289 L CA 2.936 57.791 54.840 0.025 0.000 0.752 289 L CB -0.872 41.200 42.059 0.021 0.000 0.896 289 L HN 0.926 nan 8.230 nan 0.000 0.433 290 T N -3.850 110.718 114.554 0.023 0.000 3.129 290 T HA 0.002 4.355 4.350 0.004 0.000 0.251 290 T C 0.824 175.540 174.700 0.026 0.000 1.117 290 T CA -0.360 61.753 62.100 0.022 0.000 1.034 290 T CB -0.374 68.502 68.868 0.014 0.000 0.968 290 T HN 0.343 nan 8.240 nan 0.000 0.526 291 E N 1.723 121.940 120.200 0.028 0.000 2.465 291 E HA 0.146 4.498 4.350 0.004 0.000 0.260 291 E C -0.757 175.869 176.600 0.042 0.000 0.980 291 E CA -0.284 56.134 56.400 0.029 0.000 0.927 291 E CB 0.586 30.302 29.700 0.026 0.000 0.934 291 E HN 0.101 nan 8.360 nan 0.000 0.459 292 V N 6.540 126.479 119.914 0.042 0.000 2.488 292 V HA 0.123 4.245 4.120 0.004 0.000 0.277 292 V C 0.288 176.420 176.094 0.063 0.000 1.046 292 V CA -0.277 62.058 62.300 0.060 0.000 0.986 292 V CB 1.058 32.911 31.823 0.050 0.000 0.989 292 V HN 0.583 nan 8.190 nan 0.000 0.475 293 I N 7.104 127.726 120.570 0.088 0.000 2.405 293 I HA 0.371 4.543 4.170 0.004 0.000 0.280 293 I C -2.349 173.813 176.117 0.074 0.000 1.027 293 I CA -2.315 59.025 61.300 0.066 0.000 1.161 293 I CB 1.431 39.461 38.000 0.051 0.000 1.300 293 I HN 0.427 nan 8.210 nan 0.000 0.463 294 P HA 0.170 nan 4.420 nan 0.000 0.268 294 P C -0.591 176.716 177.300 0.012 0.000 1.205 294 P CA -0.383 62.749 63.100 0.053 0.000 0.771 294 P CB 0.535 32.258 31.700 0.037 0.000 0.858 295 L N 2.361 123.578 121.223 -0.009 0.000 2.349 295 L HA 0.331 4.673 4.340 0.004 0.000 0.275 295 L C 1.244 178.083 176.870 -0.052 0.000 1.115 295 L CA 0.186 54.978 54.840 -0.079 0.000 0.820 295 L CB -0.226 41.735 42.059 -0.163 0.000 1.135 295 L HN 0.396 nan 8.230 nan 0.000 0.445 296 T N -1.957 112.560 114.554 -0.061 0.000 2.882 296 T HA 0.215 4.567 4.350 0.004 0.000 0.287 296 T C 1.028 175.699 174.700 -0.049 0.000 1.014 296 T CA -0.722 61.352 62.100 -0.044 0.000 1.049 296 T CB 1.155 69.998 68.868 -0.041 0.000 1.001 296 T HN 0.555 nan 8.240 nan 0.000 0.525 297 E N 1.324 121.503 120.200 -0.035 0.000 2.068 297 E HA -0.231 4.121 4.350 0.004 0.000 0.207 297 E C 1.974 178.548 176.600 -0.043 0.000 1.032 297 E CA 2.113 58.493 56.400 -0.033 0.000 0.839 297 E CB -0.334 29.352 29.700 -0.024 0.000 0.758 297 E HN 0.884 nan 8.360 nan 0.000 0.457 298 E N 0.220 120.394 120.200 -0.043 0.000 2.147 298 E HA -0.228 4.124 4.350 0.004 0.000 0.199 298 E C 1.970 178.532 176.600 -0.064 0.000 1.005 298 E CA 1.335 57.706 56.400 -0.048 0.000 0.810 298 E CB -0.169 29.504 29.700 -0.045 0.000 0.736 298 E HN 0.267 nan 8.360 nan 0.000 0.460 299 A N 1.329 124.102 122.820 -0.079 0.000 1.874 299 A HA -0.168 4.154 4.320 0.004 0.000 0.214 299 A C 1.934 179.442 177.584 -0.126 0.000 1.189 299 A CA 1.095 53.065 52.037 -0.112 0.000 0.615 299 A CB -0.304 18.613 19.000 -0.138 0.000 0.830 299 A HN 0.130 nan 8.150 nan 0.000 0.443 300 E N -0.339 119.798 120.200 -0.104 0.000 2.130 300 E HA -0.213 4.140 4.350 0.004 0.000 0.196 300 E C 1.662 178.222 176.600 -0.068 0.000 0.998 300 E CA 1.227 57.575 56.400 -0.086 0.000 0.806 300 E CB -0.252 29.420 29.700 -0.046 0.000 0.738 300 E HN 0.408 nan 8.360 nan 0.000 0.459 301 L N 0.889 122.076 121.223 -0.060 0.000 2.156 301 L HA -0.104 4.238 4.340 0.004 0.000 0.208 301 L C 2.162 178.996 176.870 -0.061 0.000 1.095 301 L CA 1.523 56.333 54.840 -0.050 0.000 0.770 301 L CB -0.446 41.588 42.059 -0.041 0.000 0.914 301 L HN 0.094 nan 8.230 nan 0.000 0.439 302 E N -0.643 119.510 120.200 -0.077 0.000 2.107 302 E HA -0.203 4.150 4.350 0.004 0.000 0.191 302 E C 2.122 178.665 176.600 -0.096 0.000 0.982 302 E CA 0.718 57.067 56.400 -0.085 0.000 0.809 302 E CB 0.035 29.679 29.700 -0.094 0.000 0.756 302 E HN 0.267 nan 8.360 nan 0.000 0.459 303 L N 0.858 122.013 121.223 -0.114 0.000 2.027 303 L HA -0.048 4.294 4.340 0.004 0.000 0.206 303 L C 2.207 179.036 176.870 -0.068 0.000 1.074 303 L CA 2.179 56.951 54.840 -0.114 0.000 0.745 303 L CB -0.780 41.178 42.059 -0.168 0.000 0.898 303 L HN 0.040 nan 8.230 nan 0.000 0.433 304 A N -0.721 122.067 122.820 -0.053 0.000 1.940 304 A HA -0.282 4.040 4.320 0.004 0.000 0.219 304 A C 2.354 179.912 177.584 -0.044 0.000 1.176 304 A CA 1.944 53.962 52.037 -0.032 0.000 0.631 304 A CB -0.740 18.246 19.000 -0.023 0.000 0.814 304 A HN 0.670 nan 8.150 nan 0.000 0.446 305 E N -0.435 119.732 120.200 -0.055 0.000 2.112 305 E HA -0.162 4.190 4.350 0.004 0.000 0.190 305 E C 1.597 178.148 176.600 -0.082 0.000 0.979 305 E CA 0.951 57.314 56.400 -0.060 0.000 0.814 305 E CB -0.109 29.558 29.700 -0.056 0.000 0.762 305 E HN 0.537 nan 8.360 nan 0.000 0.460 306 N N 0.821 119.465 118.700 -0.092 0.000 2.244 306 N HA -0.125 4.617 4.740 0.004 0.000 0.183 306 N C 1.732 177.161 175.510 -0.135 0.000 1.016 306 N CA 0.652 53.629 53.050 -0.122 0.000 0.866 306 N CB -0.276 38.142 38.487 -0.115 0.000 0.980 306 N HN 0.162 nan 8.380 nan 0.000 0.430 307 R N 1.066 121.511 120.500 -0.091 0.000 2.091 307 R HA -0.090 4.252 4.340 0.004 0.000 0.238 307 R C 1.576 177.819 176.300 -0.094 0.000 1.136 307 R CA 1.173 57.229 56.100 -0.073 0.000 0.959 307 R CB 0.118 30.401 30.300 -0.028 0.000 0.856 307 R HN 0.220 nan 8.270 nan 0.000 0.437 308 E N 0.386 120.535 120.200 -0.085 0.000 2.072 308 E HA -0.178 4.174 4.350 0.004 0.000 0.191 308 E C 2.062 178.589 176.600 -0.123 0.000 0.985 308 E CA 1.079 57.432 56.400 -0.079 0.000 0.801 308 E CB -0.167 29.501 29.700 -0.053 0.000 0.750 308 E HN 0.436 nan 8.360 nan 0.000 0.452 309 I N 1.071 121.538 120.570 -0.171 0.000 2.264 309 I HA -0.281 3.892 4.170 0.004 0.000 0.248 309 I C 2.279 178.114 176.117 -0.469 0.000 1.111 309 I CA 1.013 62.161 61.300 -0.252 0.000 1.382 309 I CB -0.287 37.559 38.000 -0.255 0.000 1.060 309 I HN 0.045 nan 8.210 nan 0.000 0.418 310 L N 0.207 121.132 121.223 -0.497 0.000 2.395 310 L HA -0.071 4.271 4.340 0.004 0.000 0.218 310 L C 2.209 178.939 176.870 -0.234 0.000 1.130 310 L CA 0.633 55.139 54.840 -0.556 0.000 0.826 310 L CB -0.545 41.280 42.059 -0.389 0.000 0.941 310 L HN 0.164 nan 8.230 nan 0.000 0.451 311 K N 0.194 120.511 120.400 -0.139 0.000 2.360 311 K HA -0.053 4.270 4.320 0.004 0.000 0.201 311 K C 0.301 176.902 176.600 0.002 0.000 1.046 311 K CA 0.780 57.040 56.287 -0.045 0.000 0.940 311 K CB 0.059 32.543 32.500 -0.027 0.000 0.748 311 K HN 0.323 nan 8.250 nan 0.000 0.465 312 E N 0.314 120.518 120.200 0.007 0.000 2.312 312 E HA 0.293 4.645 4.350 0.004 0.000 0.267 312 E C -2.646 174.053 176.600 0.165 0.000 0.894 312 E CA -2.327 54.127 56.400 0.089 0.000 0.773 312 E CB 2.115 31.885 29.700 0.117 0.000 1.241 312 E HN -0.116 nan 8.360 nan 0.000 0.432 313 P HA 0.073 nan 4.420 nan 0.000 0.274 313 P C 0.150 177.546 177.300 0.159 0.000 1.231 313 P CA -0.390 62.835 63.100 0.209 0.000 0.790 313 P CB 0.730 32.519 31.700 0.149 0.000 0.951 314 V N 3.947 123.855 119.914 -0.011 0.000 2.673 314 V HA -0.063 4.059 4.120 0.004 0.000 0.303 314 V C 0.930 176.995 176.094 -0.048 0.000 1.046 314 V CA 0.332 62.507 62.300 -0.208 0.000 1.126 314 V CB -0.833 30.649 31.823 -0.568 0.000 0.934 314 V HN 0.511 nan 8.190 nan 0.000 0.487 315 H N 4.149 123.175 119.070 -0.075 0.000 2.730 315 H HA 0.354 4.912 4.556 0.004 0.000 0.376 315 H C 1.339 176.577 175.328 -0.151 0.000 1.299 315 H CA -0.012 55.990 56.048 -0.077 0.000 1.447 315 H CB 0.372 30.128 29.762 -0.009 0.000 1.493 315 H HN 1.021 nan 8.280 nan 0.000 0.619 316 G N 0.050 108.808 108.800 -0.071 0.000 2.160 316 G HA2 -0.275 3.687 3.960 0.004 0.000 0.251 316 G HA3 -0.275 3.687 3.960 0.004 0.000 0.251 316 G C 0.070 174.689 174.900 -0.468 0.000 1.008 316 G CA 0.446 45.447 45.100 -0.163 0.000 0.724 316 G HN 0.662 nan 8.290 nan 0.000 0.514 317 V N -2.162 117.333 119.914 -0.698 0.000 2.294 317 V HA 0.805 4.927 4.120 0.004 0.000 0.272 317 V C -0.328 175.387 176.094 -0.632 0.000 1.027 317 V CA -1.821 60.203 62.300 -0.460 0.000 0.823 317 V CB 0.131 31.837 31.823 -0.195 0.000 1.030 317 V HN 0.268 nan 8.190 nan 0.000 0.457 318 Y N 3.796 124.138 120.300 0.070 0.000 2.468 318 Y HA 0.599 5.151 4.550 0.004 0.000 0.342 318 Y C -0.291 175.659 175.900 0.084 0.000 1.021 318 Y CA -1.392 56.766 58.100 0.097 0.000 1.079 318 Y CB 1.811 40.313 38.460 0.069 0.000 1.226 318 Y HN 0.749 nan 8.280 nan 0.000 0.460 319 Y N 4.004 124.394 120.300 0.151 0.000 2.316 319 Y HA 0.416 4.968 4.550 0.004 0.000 0.331 319 Y C -0.888 175.035 175.900 0.037 0.000 1.083 319 Y CA -0.953 57.147 58.100 -0.000 0.000 1.206 319 Y CB 0.677 39.090 38.460 -0.079 0.000 1.195 319 Y HN 0.641 nan 8.280 nan 0.000 0.497 320 D N 6.505 126.447 120.400 -0.763 0.000 2.502 320 D HA 0.263 4.905 4.640 0.004 0.000 0.249 320 D C -2.629 173.120 176.300 -0.918 0.000 1.092 320 D CA -2.503 51.154 54.000 -0.571 0.000 0.839 320 D CB 1.863 42.510 40.800 -0.255 0.000 1.264 320 D HN 0.311 nan 8.370 nan 0.000 0.511 321 P HA -0.109 nan 4.420 nan 0.000 0.222 321 P C 1.083 178.292 177.300 -0.152 0.000 1.142 321 P CA 0.956 63.940 63.100 -0.193 0.000 0.788 321 P CB 0.268 32.036 31.700 0.113 0.000 0.767 322 S N -1.509 114.089 115.700 -0.169 0.000 2.474 322 S HA -0.046 4.427 4.470 0.004 0.000 0.235 322 S C 0.840 175.368 174.600 -0.120 0.000 0.997 322 S CA 1.229 59.367 58.200 -0.103 0.000 0.949 322 S CB -0.296 62.855 63.200 -0.081 0.000 0.766 322 S HN 0.234 nan 8.310 nan 0.000 0.517 323 K N 0.822 121.106 120.400 -0.194 0.000 2.306 323 K HA 0.406 4.728 4.320 0.004 0.000 0.236 323 K C -1.104 175.393 176.600 -0.172 0.000 1.013 323 K CA -0.801 55.386 56.287 -0.166 0.000 0.857 323 K CB 0.740 33.139 32.500 -0.168 0.000 1.214 323 K HN -0.166 nan 8.250 nan 0.000 0.449 324 D N 0.826 121.140 120.400 -0.144 0.000 2.372 324 D HA 0.099 4.742 4.640 0.004 0.000 0.243 324 D C -0.738 175.432 176.300 -0.215 0.000 1.121 324 D CA -0.162 53.747 54.000 -0.152 0.000 0.898 324 D CB 0.544 41.261 40.800 -0.138 0.000 1.202 324 D HN 0.047 nan 8.370 nan 0.000 0.428 325 L N 3.573 124.657 121.223 -0.232 0.000 2.257 325 L HA 0.270 4.612 4.340 0.004 0.000 0.290 325 L C -0.661 175.961 176.870 -0.414 0.000 1.044 325 L CA -0.420 54.222 54.840 -0.331 0.000 0.810 325 L CB 0.616 42.497 42.059 -0.297 0.000 1.193 325 L HN 0.202 nan 8.230 nan 0.000 0.425 326 I N 3.725 123.946 120.570 -0.582 0.000 2.437 326 I HA 0.650 4.822 4.170 0.004 0.000 0.298 326 I C 0.263 175.942 176.117 -0.730 0.000 0.984 326 I CA -0.759 60.132 61.300 -0.681 0.000 1.214 326 I CB 1.304 38.791 38.000 -0.855 0.000 1.365 326 I HN 0.631 nan 8.210 nan 0.000 0.469 327 A N 6.166 128.648 122.820 -0.563 0.000 2.375 327 A HA 0.707 5.029 4.320 0.004 0.000 0.295 327 A C -0.593 176.891 177.584 -0.166 0.000 1.066 327 A CA -0.653 51.129 52.037 -0.425 0.000 0.722 327 A CB 1.185 19.724 19.000 -0.769 0.000 1.206 327 A HN 0.744 nan 8.150 nan 0.000 0.435 328 E N 1.940 122.161 120.200 0.035 0.000 2.227 328 E HA 0.685 5.037 4.350 0.004 0.000 0.268 328 E C -1.193 175.512 176.600 0.175 0.000 0.907 328 E CA -0.625 55.847 56.400 0.120 0.000 0.786 328 E CB 2.487 32.286 29.700 0.165 0.000 1.191 328 E HN 0.584 nan 8.360 nan 0.000 0.411 329 I N 1.823 122.506 120.570 0.189 0.000 2.509 329 I HA 0.230 4.402 4.170 0.004 0.000 0.293 329 I C -0.724 175.554 176.117 0.269 0.000 1.020 329 I CA -0.880 60.573 61.300 0.255 0.000 1.088 329 I CB 1.920 40.051 38.000 0.219 0.000 1.267 329 I HN 0.361 nan 8.210 nan 0.000 0.430 330 Q N 4.356 124.335 119.800 0.299 0.000 2.342 330 Q HA 0.419 4.761 4.340 0.004 0.000 0.267 330 Q C -0.808 175.349 176.000 0.261 0.000 1.038 330 Q CA -0.809 55.136 55.803 0.236 0.000 0.832 330 Q CB 2.511 31.330 28.738 0.135 0.000 1.323 330 Q HN 0.316 nan 8.270 nan 0.000 0.448 331 K N 1.696 122.132 120.400 0.060 0.000 2.276 331 K HA 0.115 4.437 4.320 0.004 0.000 0.285 331 K C -0.120 176.292 176.600 -0.312 0.000 1.062 331 K CA -0.117 55.916 56.287 -0.423 0.000 0.918 331 K CB 0.674 32.873 32.500 -0.501 0.000 1.055 331 K HN 0.526 nan 8.250 nan 0.000 0.477 332 Q N 2.223 121.790 119.800 -0.388 0.000 2.220 332 Q HA 0.149 4.491 4.340 0.004 0.000 0.205 332 Q C 0.428 176.287 176.000 -0.236 0.000 0.865 332 Q CA 0.205 55.882 55.803 -0.210 0.000 0.960 332 Q CB 0.811 29.488 28.738 -0.101 0.000 1.097 332 Q HN 1.013 nan 8.270 nan 0.000 0.493 333 G N 1.596 110.189 108.800 -0.344 0.000 2.880 333 G HA2 -0.280 3.682 3.960 0.004 0.000 0.617 333 G HA3 -0.280 3.682 3.960 0.004 0.000 0.617 333 G C -0.295 174.480 174.900 -0.208 0.000 1.493 333 G CA -0.273 44.676 45.100 -0.251 0.000 0.916 333 G HN 0.281 nan 8.290 nan 0.000 0.553 334 Q N -1.401 118.315 119.800 -0.139 0.000 2.435 334 Q HA -0.216 4.126 4.340 0.004 0.000 0.312 334 Q C 1.696 177.651 176.000 -0.075 0.000 1.333 334 Q CA 2.518 58.269 55.803 -0.087 0.000 0.883 334 Q CB -1.811 26.887 28.738 -0.065 0.000 1.170 334 Q HN 2.893 nan 8.270 nan 0.000 0.443 335 G N -0.257 108.495 108.800 -0.080 0.000 2.168 335 G HA2 -0.337 3.626 3.960 0.004 0.000 0.257 335 G HA3 -0.337 3.626 3.960 0.004 0.000 0.257 335 G C 0.013 174.935 174.900 0.037 0.000 0.997 335 G CA 0.941 46.054 45.100 0.022 0.000 0.708 335 G HN 0.439 nan 8.290 nan 0.000 0.520 336 Q N -1.580 118.124 119.800 -0.161 0.000 2.365 336 Q HA 0.703 5.045 4.340 0.004 0.000 0.269 336 Q C -0.785 175.056 176.000 -0.264 0.000 1.061 336 Q CA -0.844 54.925 55.803 -0.057 0.000 0.816 336 Q CB 1.528 30.250 28.738 -0.028 0.000 1.325 336 Q HN 0.374 nan 8.270 nan 0.000 0.446 337 W N 0.256 121.660 121.300 0.173 0.000 3.031 337 W HA 0.614 5.277 4.660 0.004 0.000 0.337 337 W C -0.565 176.077 176.519 0.205 0.000 1.187 337 W CA -0.621 56.841 57.345 0.194 0.000 1.166 337 W CB 1.585 31.195 29.460 0.249 0.000 1.437 337 W HN 0.557 nan 8.180 nan 0.000 0.551 338 T N -0.813 113.981 114.554 0.400 0.000 2.916 338 T HA 0.860 5.212 4.350 0.004 0.000 0.292 338 T C -1.282 173.569 174.700 0.252 0.000 1.055 338 T CA -0.801 61.433 62.100 0.224 0.000 1.009 338 T CB 2.142 71.068 68.868 0.098 0.000 1.118 338 T HN 0.648 nan 8.240 nan 0.000 0.497 339 Y N -0.970 119.361 120.300 0.052 0.000 2.656 339 Y HA 0.795 5.347 4.550 0.003 0.000 0.334 339 Y C -1.738 174.145 175.900 -0.028 0.000 1.179 339 Y CA -1.396 56.714 58.100 0.018 0.000 1.050 339 Y CB 1.278 39.785 38.460 0.079 0.000 1.308 339 Y HN 0.701 nan 8.280 nan 0.000 0.456 340 Q N 1.791 121.700 119.800 0.181 0.000 2.416 340 Q HA 0.721 5.063 4.340 0.004 0.000 0.281 340 Q C -1.678 174.466 176.000 0.239 0.000 1.067 340 Q CA -0.645 55.250 55.803 0.152 0.000 0.809 340 Q CB 3.418 32.207 28.738 0.085 0.000 1.418 340 Q HN 0.745 nan 8.270 nan 0.000 0.411 341 I N 2.487 123.186 120.570 0.215 0.000 2.436 341 I HA 0.650 4.822 4.170 0.004 0.000 0.289 341 I C -1.212 174.949 176.117 0.073 0.000 1.010 341 I CA -0.980 60.343 61.300 0.039 0.000 1.098 341 I CB 0.996 39.045 38.000 0.081 0.000 1.266 341 I HN 0.697 nan 8.210 nan 0.000 0.434 342 Y N 3.024 123.256 120.300 -0.113 0.000 2.725 342 Y HA 0.481 5.033 4.550 0.003 0.000 0.333 342 Y C -0.392 175.412 175.900 -0.159 0.000 1.242 342 Y CA -0.871 57.159 58.100 -0.117 0.000 1.059 342 Y CB 1.075 39.499 38.460 -0.061 0.000 1.306 342 Y HN 0.455 nan 8.280 nan 0.000 0.454 343 Q N -0.351 119.470 119.800 0.036 0.000 2.422 343 Q HA 0.261 4.603 4.340 0.004 0.000 0.255 343 Q C -0.817 175.232 176.000 0.083 0.000 0.864 343 Q CA 0.116 55.877 55.803 -0.070 0.000 0.968 343 Q CB 1.331 29.984 28.738 -0.141 0.000 1.130 343 Q HN 0.602 nan 8.270 nan 0.000 0.556 344 E N 2.217 122.510 120.200 0.155 0.000 2.234 344 E HA 0.318 4.670 4.350 0.004 0.000 0.266 344 E C -2.607 173.976 176.600 -0.030 0.000 0.877 344 E CA -2.379 54.056 56.400 0.058 0.000 0.758 344 E CB 1.651 31.349 29.700 -0.005 0.000 1.170 344 E HN -0.031 nan 8.360 nan 0.000 0.415 345 P HA -0.100 nan 4.420 nan 0.000 0.266 345 P C 0.141 177.070 177.300 -0.618 0.000 1.180 345 P CA 0.553 63.178 63.100 -0.791 0.000 0.765 345 P CB 0.297 31.420 31.700 -0.962 0.000 0.806 346 F N -2.088 117.670 119.950 -0.320 0.000 2.666 346 F HA -0.224 4.305 4.527 0.003 0.000 0.458 346 F C 0.961 176.654 175.800 -0.178 0.000 0.561 346 F CA 0.791 58.666 58.000 -0.208 0.000 1.129 346 F CB -1.283 37.597 39.000 -0.201 0.000 1.751 346 F HN 0.292 nan 8.300 nan 0.000 0.275 347 K N 2.294 122.693 120.400 -0.001 0.000 2.403 347 K HA 0.264 4.586 4.320 0.004 0.000 0.235 347 K C -0.390 176.248 176.600 0.064 0.000 1.142 347 K CA -0.114 56.175 56.287 0.004 0.000 1.114 347 K CB -0.092 32.406 32.500 -0.003 0.000 1.777 347 K HN 0.152 nan 8.250 nan 0.000 0.424 348 N N 2.073 120.825 118.700 0.086 0.000 2.497 348 N HA 0.085 4.827 4.740 0.004 0.000 0.268 348 N C 1.153 176.740 175.510 0.129 0.000 1.171 348 N CA -0.053 53.092 53.050 0.159 0.000 0.948 348 N CB 1.398 39.996 38.487 0.185 0.000 1.069 348 N HN 0.254 nan 8.380 nan 0.000 0.460 349 L N 0.906 122.215 121.223 0.143 0.000 2.375 349 L HA 0.146 4.488 4.340 0.004 0.000 0.215 349 L C 0.918 177.969 176.870 0.303 0.000 1.108 349 L CA 0.730 55.684 54.840 0.191 0.000 0.830 349 L CB 0.082 42.195 42.059 0.090 0.000 0.959 349 L HN 0.491 nan 8.230 nan 0.000 0.457 350 K N -0.165 120.397 120.400 0.270 0.000 2.578 350 K HA 0.345 4.667 4.320 0.004 0.000 0.269 350 K C -1.477 175.223 176.600 0.167 0.000 0.941 350 K CA -0.421 56.022 56.287 0.260 0.000 0.847 350 K CB 2.082 34.811 32.500 0.383 0.000 1.397 350 K HN -0.095 nan 8.250 nan 0.000 0.422 351 T N -0.273 114.311 114.554 0.050 0.000 3.071 351 T HA 0.724 5.076 4.350 0.004 0.000 0.311 351 T C -0.233 174.269 174.700 -0.331 0.000 1.042 351 T CA -0.561 61.455 62.100 -0.139 0.000 1.028 351 T CB 1.647 70.524 68.868 0.015 0.000 1.068 351 T HN 0.670 nan 8.240 nan 0.000 0.451 352 G N 1.683 109.905 108.800 -0.963 0.000 3.135 352 G HA2 0.821 4.783 3.960 0.004 0.000 0.278 352 G HA3 0.821 4.783 3.960 0.004 0.000 0.278 352 G C -1.586 173.013 174.900 -0.501 0.000 1.302 352 G CA -1.057 43.598 45.100 -0.742 0.000 0.880 352 G HN 0.797 nan 8.290 nan 0.000 0.574 353 K N -1.513 118.875 120.400 -0.019 0.000 2.495 353 K HA 0.575 4.897 4.320 0.004 0.000 0.268 353 K C -2.235 174.642 176.600 0.462 0.000 1.008 353 K CA -0.786 55.634 56.287 0.221 0.000 0.882 353 K CB 3.002 35.592 32.500 0.151 0.000 1.443 353 K HN 0.529 nan 8.250 nan 0.000 0.447 354 Y N -0.217 120.268 120.300 0.309 0.000 2.424 354 Y HA 0.527 5.079 4.550 0.003 0.000 0.323 354 Y C -2.154 173.936 175.900 0.316 0.000 1.174 354 Y CA -0.434 57.839 58.100 0.288 0.000 1.060 354 Y CB 1.877 40.494 38.460 0.262 0.000 1.314 354 Y HN 0.707 nan 8.280 nan 0.000 0.439 355 A N 4.772 127.339 122.820 -0.421 0.000 2.547 355 A HA 0.894 5.216 4.320 0.004 0.000 0.297 355 A C -0.647 176.680 177.584 -0.429 0.000 1.056 355 A CA -0.645 51.258 52.037 -0.223 0.000 0.688 355 A CB 1.602 20.571 19.000 -0.052 0.000 1.282 355 A HN 0.961 nan 8.150 nan 0.000 0.400 363 N N -0.840 117.814 118.700 -0.078 0.000 2.509 363 N HA 0.552 5.295 4.740 0.004 0.000 0.280 363 N C 0.098 175.627 175.510 0.032 0.000 1.306 363 N CA -0.750 52.280 53.050 -0.034 0.000 0.782 363 N CB 1.058 39.496 38.487 -0.081 0.000 1.493 363 N HN 0.453 nan 8.380 nan 0.000 0.498 364 D N -0.070 120.401 120.400 0.119 0.000 2.160 364 D HA -0.178 4.464 4.640 0.004 0.000 0.189 364 D C 1.693 178.116 176.300 0.204 0.000 1.003 364 D CA 1.563 55.738 54.000 0.292 0.000 0.846 364 D CB -0.369 40.602 40.800 0.284 0.000 0.949 364 D HN 0.370 nan 8.370 nan 0.000 0.446 365 V N 0.681 120.667 119.914 0.120 0.000 2.343 365 V HA -0.237 3.886 4.120 0.004 0.000 0.247 365 V C 2.427 178.505 176.094 -0.027 0.000 1.051 365 V CA 1.746 64.137 62.300 0.151 0.000 1.036 365 V CB -0.476 31.485 31.823 0.230 0.000 0.654 365 V HN 0.233 nan 8.190 nan 0.000 0.451 366 K N -0.222 119.938 120.400 -0.400 0.000 2.063 366 K HA -0.273 4.049 4.320 0.004 0.000 0.208 366 K C 2.255 178.627 176.600 -0.379 0.000 1.048 366 K CA 2.001 57.712 56.287 -0.960 0.000 0.928 366 K CB -0.111 31.710 32.500 -1.133 0.000 0.713 366 K HN 0.549 nan 8.250 nan 0.000 0.442 367 Q N 0.613 120.306 119.800 -0.178 0.000 2.016 367 Q HA -0.113 4.230 4.340 0.004 0.000 0.200 367 Q C 2.263 178.018 176.000 -0.407 0.000 0.978 367 Q CA 1.369 57.109 55.803 -0.104 0.000 0.833 367 Q CB -0.126 28.724 28.738 0.185 0.000 0.895 367 Q HN 0.326 nan 8.270 nan 0.000 0.427 368 L N 0.802 121.737 121.223 -0.480 0.000 2.051 368 L HA -0.248 4.095 4.340 0.004 0.000 0.214 368 L C 2.649 179.432 176.870 -0.145 0.000 1.076 368 L CA 1.968 56.505 54.840 -0.505 0.000 0.758 368 L CB -0.645 41.319 42.059 -0.159 0.000 0.890 368 L HN 0.496 nan 8.230 nan 0.000 0.433 369 T N -3.799 110.798 114.554 0.072 0.000 2.951 369 T HA -0.162 4.190 4.350 0.004 0.000 0.268 369 T C 1.476 176.142 174.700 -0.058 0.000 1.073 369 T CA 1.229 63.469 62.100 0.233 0.000 1.134 369 T CB -0.155 68.890 68.868 0.295 0.000 0.884 369 T HN 0.461 nan 8.240 nan 0.000 0.479 370 E N 1.128 121.178 120.200 -0.251 0.000 2.112 370 E HA 0.202 4.554 4.350 0.004 0.000 0.190 370 E C 2.668 178.922 176.600 -0.577 0.000 0.979 370 E CA 0.772 56.947 56.400 -0.376 0.000 0.814 370 E CB -0.285 29.255 29.700 -0.266 0.000 0.762 370 E HN 0.656 nan 8.360 nan 0.000 0.460 371 A N 1.204 123.511 122.820 -0.855 0.000 1.877 371 A HA -0.148 4.174 4.320 0.004 0.000 0.216 371 A C 2.524 179.844 177.584 -0.440 0.000 1.186 371 A CA 1.156 52.647 52.037 -0.910 0.000 0.620 371 A CB -0.848 17.627 19.000 -0.874 0.000 0.822 371 A HN 0.110 nan 8.150 nan 0.000 0.443 372 V N 0.027 119.733 119.914 -0.345 0.000 2.324 372 V HA -0.375 3.747 4.120 0.004 0.000 0.250 372 V C 2.703 178.733 176.094 -0.107 0.000 1.060 372 V CA 2.526 64.615 62.300 -0.352 0.000 1.042 372 V CB -0.893 30.752 31.823 -0.295 0.000 0.650 372 V HN 0.675 nan 8.190 nan 0.000 0.450 373 Q N -0.760 118.989 119.800 -0.086 0.000 2.083 373 Q HA -0.170 4.172 4.340 0.004 0.000 0.198 373 Q C 2.481 178.632 176.000 0.252 0.000 0.969 373 Q CA 1.211 57.060 55.803 0.077 0.000 0.838 373 Q CB -0.246 28.289 28.738 -0.340 0.000 0.900 373 Q HN 0.448 nan 8.270 nan 0.000 0.436 374 K N 1.204 121.654 120.400 0.083 0.000 2.057 374 K HA -0.140 4.182 4.320 0.004 0.000 0.207 374 K C 1.853 178.468 176.600 0.025 0.000 1.049 374 K CA 1.157 57.584 56.287 0.232 0.000 0.931 374 K CB -0.113 32.463 32.500 0.126 0.000 0.714 374 K HN 0.236 nan 8.250 nan 0.000 0.440 375 I N 0.608 121.110 120.570 -0.113 0.000 2.394 375 I HA -0.207 3.965 4.170 0.004 0.000 0.251 375 I C 2.066 178.167 176.117 -0.025 0.000 1.136 375 I CA 1.056 62.232 61.300 -0.207 0.000 1.425 375 I CB -0.282 37.560 38.000 -0.262 0.000 1.079 375 I HN 0.126 nan 8.210 nan 0.000 0.425 376 T N -0.713 113.925 114.554 0.139 0.000 2.770 376 T HA -0.172 4.180 4.350 0.004 0.000 0.263 376 T C 2.004 176.615 174.700 -0.149 0.000 1.039 376 T CA 1.924 64.011 62.100 -0.021 0.000 1.142 376 T CB -0.291 68.470 68.868 -0.179 0.000 0.868 376 T HN 0.298 nan 8.240 nan 0.000 0.435 377 T N 1.022 115.648 114.554 0.120 0.000 2.897 377 T HA -0.098 4.254 4.350 0.004 0.000 0.271 377 T C 1.840 176.514 174.700 -0.044 0.000 1.084 377 T CA 1.344 63.569 62.100 0.207 0.000 1.123 377 T CB -0.190 68.950 68.868 0.454 0.000 0.865 377 T HN 0.456 nan 8.240 nan 0.000 0.496 378 E N -0.179 119.908 120.200 -0.189 0.000 2.033 378 E HA -0.018 4.334 4.350 0.004 0.000 0.189 378 E C 2.571 179.015 176.600 -0.261 0.000 0.979 378 E CA 1.004 57.176 56.400 -0.380 0.000 0.802 378 E CB 0.047 29.358 29.700 -0.649 0.000 0.763 378 E HN 0.394 nan 8.360 nan 0.000 0.449 379 S N 0.830 116.450 115.700 -0.133 0.000 2.370 379 S HA -0.183 4.289 4.470 0.004 0.000 0.226 379 S C 1.977 176.516 174.600 -0.102 0.000 1.033 379 S CA 0.917 59.169 58.200 0.086 0.000 1.011 379 S CB -0.241 63.062 63.200 0.171 0.000 0.852 379 S HN 0.228 nan 8.310 nan 0.000 0.457 380 I N 0.886 121.284 120.570 -0.287 0.000 2.163 380 I HA -0.171 4.002 4.170 0.004 0.000 0.243 380 I C 2.255 178.166 176.117 -0.344 0.000 1.085 380 I CA 1.053 62.070 61.300 -0.471 0.000 1.347 380 I CB -0.443 37.138 38.000 -0.699 0.000 1.044 380 I HN 0.160 nan 8.210 nan 0.000 0.408 381 V N 1.074 120.810 119.914 -0.297 0.000 2.295 381 V HA -0.271 3.851 4.120 0.004 0.000 0.246 381 V C 2.216 178.190 176.094 -0.200 0.000 1.049 381 V CA 1.916 64.090 62.300 -0.210 0.000 1.024 381 V CB -0.283 31.543 31.823 0.006 0.000 0.648 381 V HN 0.321 nan 8.190 nan 0.000 0.447 382 I N -1.751 118.605 120.570 -0.357 0.000 2.333 382 I HA -0.160 4.012 4.170 0.004 0.000 0.246 382 I C 1.969 177.661 176.117 -0.710 0.000 1.106 382 I CA 1.485 62.343 61.300 -0.738 0.000 1.411 382 I CB -0.197 36.912 38.000 -1.486 0.000 1.082 382 I HN 0.409 nan 8.210 nan 0.000 0.420 383 W N -0.259 120.983 121.300 -0.096 0.000 2.725 383 W HA 0.384 5.046 4.660 0.003 0.000 0.336 383 W C 1.398 177.590 176.519 -0.544 0.000 1.012 383 W CA 0.583 57.748 57.345 -0.300 0.000 1.566 383 W CB -0.064 28.985 29.460 -0.685 0.000 1.068 383 W HN 0.287 nan 8.180 nan 0.000 0.546 384 G N 1.831 110.343 108.800 -0.481 0.000 2.141 384 G HA2 -0.245 3.717 3.960 0.004 0.000 0.242 384 G HA3 -0.245 3.717 3.960 0.004 0.000 0.242 384 G C 0.060 174.873 174.900 -0.146 0.000 0.982 384 G CA 0.382 45.141 45.100 -0.569 0.000 0.662 384 G HN 0.026 nan 8.290 nan 0.000 0.527 385 K N 0.459 120.796 120.400 -0.104 0.000 2.443 385 K HA 0.706 5.028 4.320 0.004 0.000 0.251 385 K C 0.168 176.693 176.600 -0.126 0.000 0.972 385 K CA -0.080 56.204 56.287 -0.005 0.000 0.833 385 K CB 1.272 33.817 32.500 0.075 0.000 1.317 385 K HN 0.504 nan 8.250 nan 0.000 0.441 386 T N -0.787 113.710 114.554 -0.096 0.000 2.882 386 T HA 0.503 4.855 4.350 0.004 0.000 0.287 386 T C -2.128 172.495 174.700 -0.129 0.000 0.992 386 T CA -1.444 60.552 62.100 -0.174 0.000 1.076 386 T CB 1.045 69.817 68.868 -0.160 0.000 0.961 386 T HN 0.266 nan 8.240 nan 0.000 0.490 387 P HA 0.491 nan 4.420 nan 0.000 0.281 387 P C -1.067 176.039 177.300 -0.324 0.000 1.264 387 P CA -0.911 61.987 63.100 -0.337 0.000 0.824 387 P CB 0.819 32.195 31.700 -0.540 0.000 1.092 388 K N 0.783 120.989 120.400 -0.323 0.000 2.258 388 K HA 0.441 4.763 4.320 0.004 0.000 0.284 388 K C -0.566 175.871 176.600 -0.271 0.000 1.051 388 K CA 0.052 56.219 56.287 -0.199 0.000 0.923 388 K CB -0.219 32.175 32.500 -0.176 0.000 1.046 388 K HN 0.288 nan 8.250 nan 0.000 0.474 389 F N 1.771 121.640 119.950 -0.135 0.000 2.421 389 F HA 0.367 4.896 4.527 0.004 0.000 0.337 389 F C 0.594 176.286 175.800 -0.180 0.000 1.105 389 F CA -0.600 57.318 58.000 -0.137 0.000 1.049 389 F CB 1.454 40.390 39.000 -0.107 0.000 1.139 389 F HN 0.120 nan 8.300 nan 0.000 0.479 390 K N 4.942 125.365 120.400 0.038 0.000 2.404 390 K HA 0.466 4.789 4.320 0.004 0.000 0.257 390 K C -1.127 175.441 176.600 -0.054 0.000 1.026 390 K CA -0.320 55.942 56.287 -0.042 0.000 0.951 390 K CB 0.964 33.467 32.500 0.005 0.000 1.203 390 K HN 0.503 nan 8.250 nan 0.000 0.446 391 L N 4.761 125.852 121.223 -0.220 0.000 2.325 391 L HA 0.407 4.750 4.340 0.004 0.000 0.279 391 L C -1.947 174.909 176.870 -0.023 0.000 1.054 391 L CA -2.031 52.676 54.840 -0.220 0.000 0.804 391 L CB 1.130 42.831 42.059 -0.596 0.000 1.200 391 L HN 0.371 nan 8.230 nan 0.000 0.436 392 P HA 0.365 nan 4.420 nan 0.000 0.219 392 P C -0.769 176.632 177.300 0.168 0.000 1.847 392 P CA 0.024 63.205 63.100 0.136 0.000 1.110 392 P CB 0.820 32.625 31.700 0.174 0.000 1.839 393 I N -0.082 120.593 120.570 0.174 0.000 2.785 393 I HA 0.212 4.385 4.170 0.004 0.000 0.293 393 I C -0.977 175.198 176.117 0.096 0.000 1.446 393 I CA -0.963 60.439 61.300 0.170 0.000 1.028 393 I CB 2.924 41.057 38.000 0.222 0.000 1.349 393 I HN -0.031 nan 8.210 nan 0.000 0.438 394 Q N 5.371 125.196 119.800 0.041 0.000 2.330 394 Q HA 0.017 4.359 4.340 0.004 0.000 0.279 394 Q C 0.916 176.753 176.000 -0.271 0.000 1.024 394 Q CA 0.463 56.231 55.803 -0.059 0.000 0.900 394 Q CB 1.253 29.997 28.738 0.011 0.000 1.221 394 Q HN 0.627 nan 8.270 nan 0.000 0.396 395 K N 2.963 123.019 120.400 -0.574 0.000 2.044 395 K HA -0.280 4.042 4.320 0.004 0.000 0.210 395 K C 1.135 177.461 176.600 -0.456 0.000 1.049 395 K CA 2.250 57.922 56.287 -1.024 0.000 0.927 395 K CB 0.192 32.214 32.500 -0.797 0.000 0.713 395 K HN 0.633 nan 8.250 nan 0.000 0.443 396 E N -0.312 119.794 120.200 -0.156 0.000 2.110 396 E HA -0.136 4.217 4.350 0.004 0.000 0.193 396 E C 1.921 178.555 176.600 0.056 0.000 0.988 396 E CA 1.829 58.255 56.400 0.043 0.000 0.804 396 E CB -0.213 29.579 29.700 0.154 0.000 0.745 396 E HN 0.327 nan 8.360 nan 0.000 0.458 397 T N 0.206 114.810 114.554 0.083 0.000 2.777 397 T HA -0.153 4.199 4.350 0.004 0.000 0.266 397 T C 1.257 176.097 174.700 0.232 0.000 1.040 397 T CA 0.983 63.221 62.100 0.230 0.000 1.141 397 T CB -0.327 68.692 68.868 0.252 0.000 0.868 397 T HN 0.401 nan 8.240 nan 0.000 0.444 398 W N 2.263 123.508 121.300 -0.092 0.000 2.354 398 W HA -0.128 4.533 4.660 0.003 0.000 0.315 398 W C 1.792 178.249 176.519 -0.102 0.000 1.206 398 W CA 1.147 58.428 57.345 -0.106 0.000 1.290 398 W CB -0.118 29.194 29.460 -0.246 0.000 1.152 398 W HN 0.204 nan 8.180 nan 0.000 0.489 399 E N -0.132 119.926 120.200 -0.236 0.000 2.209 399 E HA -0.165 4.188 4.350 0.004 0.000 0.196 399 E C 1.983 178.318 176.600 -0.443 0.000 0.993 399 E CA 1.905 57.969 56.400 -0.559 0.000 0.819 399 E CB -0.794 27.957 29.700 -1.582 0.000 0.745 399 E HN 0.272 nan 8.360 nan 0.000 0.477 400 T N -0.746 113.650 114.554 -0.263 0.000 2.851 400 T HA -0.089 4.263 4.350 0.004 0.000 0.262 400 T C 1.253 175.519 174.700 -0.724 0.000 1.043 400 T CA 1.065 62.927 62.100 -0.397 0.000 1.140 400 T CB -0.186 68.381 68.868 -0.502 0.000 0.872 400 T HN 0.316 nan 8.240 nan 0.000 0.446 401 W N 0.611 121.787 121.300 -0.206 0.000 2.993 401 W HA 0.284 4.946 4.660 0.003 0.000 0.290 401 W C 2.008 178.234 176.519 -0.487 0.000 1.203 401 W CA -1.210 55.947 57.345 -0.314 0.000 1.582 401 W CB -0.261 29.112 29.460 -0.144 0.000 1.033 401 W HN 0.324 nan 8.180 nan 0.000 0.594 402 W N 1.822 122.735 121.300 -0.645 0.000 2.325 402 W HA -0.229 4.432 4.660 0.003 0.000 0.299 402 W C 1.516 177.782 176.519 -0.422 0.000 1.215 402 W CA 2.367 59.214 57.345 -0.830 0.000 1.244 402 W CB -1.876 26.567 29.460 -1.694 0.000 1.140 402 W HN -0.030 nan 8.180 nan 0.000 0.523 403 T N -0.988 112.724 114.554 -1.403 0.000 2.962 403 T HA -0.160 4.192 4.350 0.004 0.000 0.270 403 T C 1.414 175.812 174.700 -0.503 0.000 1.088 403 T CA 1.407 62.831 62.100 -1.127 0.000 1.127 403 T CB -0.454 67.732 68.868 -1.137 0.000 0.883 403 T HN 0.067 nan 8.240 nan 0.000 0.493 404 E N 0.613 120.507 120.200 -0.509 0.000 2.338 404 E HA -0.013 4.339 4.350 0.004 0.000 0.197 404 E C 0.811 177.153 176.600 -0.431 0.000 1.007 404 E CA 0.904 57.018 56.400 -0.477 0.000 0.849 404 E CB -0.137 29.173 29.700 -0.651 0.000 0.774 404 E HN 0.849 nan 8.360 nan 0.000 0.506 405 Y N -2.474 117.804 120.300 -0.037 0.000 2.432 405 Y HA 0.133 4.685 4.550 0.003 0.000 0.252 405 Y C 1.019 176.910 175.900 -0.015 0.000 1.097 405 Y CA -0.958 57.124 58.100 -0.030 0.000 1.250 405 Y CB 0.398 38.844 38.460 -0.023 0.000 1.245 405 Y HN -0.015 nan 8.280 nan 0.000 0.522 406 W N 3.318 124.588 121.300 -0.051 0.000 2.251 406 W HA 0.057 4.718 4.660 0.003 0.000 0.327 406 W C 0.050 176.510 176.519 -0.098 0.000 1.361 406 W CA 0.902 58.226 57.345 -0.035 0.000 1.234 406 W CB 1.138 30.593 29.460 -0.009 0.000 1.212 406 W HN 0.240 nan 8.180 nan 0.000 0.557 407 Q N 3.455 122.931 119.800 -0.541 0.000 2.245 407 Q HA 0.224 4.566 4.340 0.004 0.000 0.250 407 Q C 0.827 176.542 176.000 -0.475 0.000 0.830 407 Q CA 0.046 55.612 55.803 -0.393 0.000 0.950 407 Q CB 0.748 29.237 28.738 -0.415 0.000 1.124 407 Q HN 0.466 nan 8.270 nan 0.000 0.502 408 A N 0.056 122.324 122.820 -0.920 0.000 2.409 408 A HA 0.197 4.519 4.320 0.004 0.000 0.246 408 A C 1.065 178.474 177.584 -0.292 0.000 1.099 408 A CA 0.769 52.268 52.037 -0.896 0.000 0.789 408 A CB 0.102 18.016 19.000 -1.809 0.000 1.053 408 A HN 0.375 nan 8.150 nan 0.000 0.503 409 T N -2.644 111.670 114.554 -0.399 0.000 3.040 409 T HA 0.211 4.563 4.350 0.004 0.000 0.250 409 T C 0.383 175.204 174.700 0.201 0.000 1.058 409 T CA 0.023 62.111 62.100 -0.019 0.000 0.988 409 T CB -0.253 68.609 68.868 -0.010 0.000 0.993 409 T HN 0.719 nan 8.240 nan 0.000 0.519 410 W N 0.597 122.168 121.300 0.453 0.000 2.671 410 W HA 0.787 5.449 4.660 0.003 0.000 0.360 410 W C -1.214 175.600 176.519 0.492 0.000 1.128 410 W CA -1.814 55.782 57.345 0.418 0.000 1.184 410 W CB 0.832 30.542 29.460 0.418 0.000 1.415 410 W HN -0.136 nan 8.180 nan 0.000 0.604 411 I N 2.891 123.876 120.570 0.692 0.000 2.500 411 I HA 0.209 4.381 4.170 0.004 0.000 0.286 411 I C -2.082 174.066 176.117 0.051 0.000 1.063 411 I CA -2.149 59.322 61.300 0.283 0.000 1.062 411 I CB 2.221 40.137 38.000 -0.139 0.000 1.223 411 I HN -0.022 nan 8.210 nan 0.000 0.435 412 P HA 0.274 nan 4.420 nan 0.000 0.277 412 P C -0.666 176.367 177.300 -0.445 0.000 1.271 412 P CA -0.375 62.682 63.100 -0.071 0.000 0.795 412 P CB 1.196 33.026 31.700 0.217 0.000 1.101 413 E N -0.247 119.790 120.200 -0.272 0.000 2.349 413 E HA 0.430 4.782 4.350 0.004 0.000 0.265 413 E C -1.011 175.428 176.600 -0.268 0.000 1.064 413 E CA 0.239 56.407 56.400 -0.388 0.000 0.886 413 E CB 0.294 29.880 29.700 -0.190 0.000 1.036 413 E HN 0.370 nan 8.360 nan 0.000 0.413 414 W N 1.313 122.492 121.300 -0.202 0.000 3.213 414 W HA 0.500 5.163 4.660 0.005 0.000 0.318 414 W C -1.329 174.877 176.519 -0.522 0.000 1.248 414 W CA -1.069 56.049 57.345 -0.378 0.000 1.187 414 W CB -0.205 28.877 29.460 -0.630 0.000 1.403 414 W HN 0.529 nan 8.180 nan 0.000 0.556 415 E N 0.664 120.682 120.200 -0.303 0.000 2.392 415 E HA 0.816 5.168 4.350 0.004 0.000 0.269 415 E C -1.720 174.467 176.600 -0.687 0.000 0.924 415 E CA -1.109 55.072 56.400 -0.364 0.000 0.784 415 E CB 2.498 32.136 29.700 -0.104 0.000 1.292 415 E HN 0.246 nan 8.360 nan 0.000 0.447 416 F N 0.576 120.505 119.950 -0.035 0.000 2.469 416 F HA 0.561 5.091 4.527 0.004 0.000 0.332 416 F C 0.122 175.912 175.800 -0.017 0.000 1.103 416 F CA -0.759 57.199 58.000 -0.069 0.000 0.979 416 F CB 2.090 41.037 39.000 -0.088 0.000 1.137 416 F HN 0.484 nan 8.300 nan 0.000 0.463 417 V N -0.049 119.947 119.914 0.136 0.000 3.165 417 V HA 0.643 4.765 4.120 0.004 0.000 0.309 417 V C -1.406 174.747 176.094 0.098 0.000 1.267 417 V CA -0.981 61.380 62.300 0.100 0.000 1.067 417 V CB 2.131 33.994 31.823 0.066 0.000 1.082 417 V HN 0.830 nan 8.190 nan 0.000 0.451 418 N N 0.063 118.810 118.700 0.078 0.000 2.372 418 N HA 0.313 5.055 4.740 0.004 0.000 0.291 418 N C -0.730 174.814 175.510 0.057 0.000 1.024 418 N CA -0.164 52.925 53.050 0.066 0.000 0.873 418 N CB 2.043 40.561 38.487 0.053 0.000 1.206 418 N HN 0.787 nan 8.380 nan 0.000 0.486 419 T N 4.142 118.728 114.554 0.053 0.000 2.727 419 T HA 0.269 4.622 4.350 0.004 0.000 0.295 419 T C -2.130 172.571 174.700 0.002 0.000 0.915 419 T CA -0.619 61.505 62.100 0.041 0.000 1.066 419 T CB 0.555 69.453 68.868 0.050 0.000 0.891 419 T HN 0.497 nan 8.240 nan 0.000 0.516 420 P HA 0.081 nan 4.420 nan 0.000 0.270 420 P C -1.820 175.408 177.300 -0.119 0.000 1.221 420 P CA -1.135 61.932 63.100 -0.053 0.000 0.788 420 P CB 0.161 31.832 31.700 -0.048 0.000 0.904 421 P HA -0.114 nan 4.420 nan 0.000 0.213 421 P C 1.301 178.393 177.300 -0.347 0.000 1.170 421 P CA 1.469 64.451 63.100 -0.197 0.000 0.898 421 P CB -0.231 31.372 31.700 -0.162 0.000 0.787 422 L N -0.979 119.922 121.223 -0.537 0.000 2.191 422 L HA -0.101 4.241 4.340 0.004 0.000 0.212 422 L C 2.497 178.528 176.870 -1.398 0.000 1.103 422 L CA 0.799 54.998 54.840 -1.069 0.000 0.769 422 L CB -1.142 40.089 42.059 -1.381 0.000 0.908 422 L HN -0.090 nan 8.230 nan 0.000 0.438 423 V N 0.654 120.089 119.914 -0.799 0.000 2.392 423 V HA -0.316 3.806 4.120 0.004 0.000 0.249 423 V C 2.730 178.723 176.094 -0.169 0.000 1.059 423 V CA 2.219 64.284 62.300 -0.391 0.000 1.051 423 V CB -0.289 31.516 31.823 -0.030 0.000 0.658 423 V HN 0.532 nan 8.190 nan 0.000 0.455 424 K N -0.664 119.631 120.400 -0.176 0.000 2.002 424 K HA -0.181 4.141 4.320 0.004 0.000 0.209 424 K C 2.139 178.678 176.600 -0.103 0.000 1.048 424 K CA 2.061 58.314 56.287 -0.058 0.000 0.930 424 K CB -0.336 32.111 32.500 -0.089 0.000 0.714 424 K HN 0.408 nan 8.250 nan 0.000 0.438 425 L N 0.796 121.859 121.223 -0.267 0.000 1.976 425 L HA -0.261 4.082 4.340 0.004 0.000 0.223 425 L C 2.327 179.133 176.870 -0.106 0.000 1.081 425 L CA 1.858 56.561 54.840 -0.228 0.000 0.784 425 L CB -1.431 40.392 42.059 -0.393 0.000 0.896 425 L HN 0.423 nan 8.230 nan 0.000 0.438 426 W N -1.938 119.142 121.300 -0.367 0.000 2.747 426 W HA -0.136 4.527 4.660 0.005 0.000 0.244 426 W C 1.651 177.836 176.519 -0.556 0.000 1.270 426 W CA 0.300 57.259 57.345 -0.644 0.000 1.333 426 W CB -1.122 27.396 29.460 -1.570 0.000 1.139 426 W HN 0.280 nan 8.180 nan 0.000 0.662 427 Y N -1.055 119.276 120.300 0.051 0.000 2.527 427 Y HA 0.194 4.746 4.550 0.003 0.000 0.247 427 Y C 1.188 177.141 175.900 0.088 0.000 1.138 427 Y CA -0.364 57.797 58.100 0.103 0.000 1.228 427 Y CB 0.058 38.576 38.460 0.097 0.000 1.252 427 Y HN -0.079 nan 8.280 nan 0.000 0.531 428 Q N -0.640 119.274 119.800 0.190 0.000 2.495 428 Q HA 0.458 4.800 4.340 0.004 0.000 0.283 428 Q C -0.164 175.896 176.000 0.099 0.000 1.097 428 Q CA -0.520 55.364 55.803 0.134 0.000 0.836 428 Q CB 1.443 30.231 28.738 0.084 0.000 1.426 428 Q HN 0.259 nan 8.270 nan 0.000 0.459 429 L N 1.430 122.700 121.223 0.077 0.000 2.629 429 L HA 0.212 4.554 4.340 0.004 0.000 0.230 429 L C -0.137 176.753 176.870 0.033 0.000 1.151 429 L CA -0.014 54.861 54.840 0.058 0.000 0.924 429 L CB -0.183 41.911 42.059 0.057 0.000 1.137 429 L HN 0.671 nan 8.230 nan 0.000 0.457 430 E N 1.744 121.957 120.200 0.022 0.000 2.864 430 E HA -0.192 4.160 4.350 0.004 0.000 0.285 430 E C 0.447 177.045 176.600 -0.004 0.000 0.965 430 E CA 0.819 57.220 56.400 0.003 0.000 0.985 430 E CB 0.545 30.241 29.700 -0.007 0.000 1.000 430 E HN 0.185 nan 8.360 nan 0.000 0.475 431 K N 0.000 120.392 120.400 -0.014 0.000 2.780 431 K HA 0.000 4.322 4.320 0.004 0.000 0.191 431 K CA 0.000 56.274 56.287 -0.022 0.000 0.838 431 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 431 K HN 0.000 nan 8.250 nan 0.000 0.543