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 3m8p_1_B DATA FIRST_RESID 5 DATA SEQUENCE IETVPVKLKP GMDGPKVKQW PLTEEKIKAL VEICTEMEKE GKISKIGPEN DATA SEQUENCE PYNTPVFAIK XXXSTKWRKL VDFRELNKRT QDFWEVQLGI PHPAGLKKKK DATA SEQUENCE SVTVLDVGDA YFSVPLDEDF RKYTAFTIPS INNETPGIRY QYNVLPQGWK DATA SEQUENCE GSPAIFQSSM TKILEPFRKQ NPDIVIYQYM DDLYVGSDLE IGQHRTKIEE DATA SEQUENCE LRQHLLRWGL XXXXXXXXXX XXXXWMGYEL HPDKWTVQPI VLPEKDSWTV DATA SEQUENCE NDIQKLVGKL NWASQIYPGI KVRQLCKLLR GTKALTEVIP LTEEAELELA DATA SEQUENCE ENREILKEPV HGVYYDPSKD LIAEIQKQGQ GQWTYQIYQE PFKNLKTGKY DATA SEQUENCE AXXXXXXTND VKQLTEAVQK ITTESIVIWG KTPKFKLPIQ KETWETWWTE DATA SEQUENCE YWQATWIPEW EFVNTPPLVK LWYQ 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 0.000 176.162 176.117 0.076 0.000 1.063 5 I CA 0.000 61.350 61.300 0.083 0.000 1.566 5 I CB 0.000 38.054 38.000 0.090 0.000 1.214 6 E N 0.645 120.885 120.200 0.066 0.000 2.319 6 E HA 0.561 4.910 4.350 -0.001 0.000 0.268 6 E C -0.826 175.818 176.600 0.074 0.000 1.050 6 E CA -0.159 56.279 56.400 0.064 0.000 0.878 6 E CB 0.957 30.689 29.700 0.053 0.000 1.066 6 E HN 0.559 nan 8.360 nan 0.000 0.406 7 T N -1.058 113.542 114.554 0.077 0.000 2.795 7 T HA 0.374 4.723 4.350 -0.001 0.000 0.282 7 T C -0.178 174.576 174.700 0.090 0.000 0.980 7 T CA -0.939 61.216 62.100 0.092 0.000 1.012 7 T CB 0.826 69.750 68.868 0.093 0.000 0.936 7 T HN 0.133 nan 8.240 nan 0.000 0.457 8 V N 7.264 127.241 119.914 0.106 0.000 2.485 8 V HA 0.237 4.356 4.120 -0.001 0.000 0.287 8 V C -1.561 174.597 176.094 0.107 0.000 1.022 8 V CA -1.318 61.053 62.300 0.118 0.000 1.067 8 V CB 0.207 32.131 31.823 0.167 0.000 0.967 8 V HN 0.845 nan 8.190 nan 0.000 0.479 9 P HA 0.159 nan 4.420 nan 0.000 0.266 9 P C -0.717 176.600 177.300 0.028 0.000 1.195 9 P CA 0.199 63.338 63.100 0.066 0.000 0.768 9 P CB 0.859 32.605 31.700 0.075 0.000 0.838 10 V N 3.144 122.986 119.914 -0.120 0.000 3.046 10 V HA 0.662 4.782 4.120 -0.001 0.000 0.316 10 V C 0.123 176.102 176.094 -0.192 0.000 1.104 10 V CA -0.691 61.339 62.300 -0.449 0.000 1.006 10 V CB 2.227 33.438 31.823 -1.019 0.000 1.058 10 V HN 0.646 nan 8.190 nan 0.000 0.440 11 K N 2.200 122.473 120.400 -0.212 0.000 2.542 11 K HA 0.502 4.821 4.320 -0.001 0.000 0.259 11 K C -0.235 176.387 176.600 0.037 0.000 0.932 11 K CA -0.683 55.617 56.287 0.021 0.000 0.820 11 K CB 2.197 34.735 32.500 0.062 0.000 1.345 11 K HN 0.421 nan 8.250 nan 0.000 0.432 12 L N 0.648 121.915 121.223 0.073 0.000 2.109 12 L HA -0.062 4.278 4.340 -0.001 0.000 0.207 12 L C 1.297 178.183 176.870 0.027 0.000 1.086 12 L CA 0.928 55.780 54.840 0.020 0.000 0.760 12 L CB -0.685 41.318 42.059 -0.092 0.000 0.910 12 L HN 0.944 nan 8.230 nan 0.000 0.437 13 K N -1.152 119.273 120.400 0.041 0.000 6.796 13 K HA -0.200 4.119 4.320 -0.001 0.000 0.469 13 K C -1.057 175.564 176.600 0.034 0.000 0.368 13 K CA 1.732 58.045 56.287 0.043 0.000 1.945 13 K CB -2.570 29.957 32.500 0.045 0.000 0.693 13 K HN 0.439 nan 8.250 nan 0.000 0.773 14 P HA 0.319 nan 4.420 nan 0.000 0.322 14 P C 0.545 177.861 177.300 0.026 0.000 1.414 14 P CA 0.832 63.945 63.100 0.022 0.000 0.876 14 P CB -0.096 31.613 31.700 0.014 0.000 2.176 15 G N -0.809 108.006 108.800 0.024 0.000 4.098 15 G HA2 0.418 4.377 3.960 -0.001 0.000 0.300 15 G HA3 0.418 4.377 3.960 -0.001 0.000 0.300 15 G C -0.095 174.821 174.900 0.028 0.000 1.187 15 G CA -0.204 44.914 45.100 0.030 0.000 0.964 15 G HN 0.116 nan 8.290 nan 0.000 0.559 16 M N 1.298 120.909 119.600 0.019 0.000 2.108 16 M HA 0.283 4.763 4.480 -0.001 0.000 0.354 16 M C -0.600 175.701 176.300 0.002 0.000 1.229 16 M CA -0.542 54.765 55.300 0.012 0.000 1.081 16 M CB 1.452 34.052 32.600 0.001 0.000 1.606 16 M HN 0.077 nan 8.290 nan 0.000 0.467 17 D N 2.186 122.604 120.400 0.029 0.000 2.332 17 D HA 0.533 5.172 4.640 -0.001 0.000 0.252 17 D C 0.268 176.562 176.300 -0.011 0.000 1.050 17 D CA -0.126 53.907 54.000 0.054 0.000 0.970 17 D CB 1.342 42.229 40.800 0.146 0.000 1.141 17 D HN 0.619 nan 8.370 nan 0.000 0.485 18 G N 0.432 109.166 108.800 -0.110 0.000 2.631 18 G HA2 0.318 4.277 3.960 -0.001 0.000 0.271 18 G HA3 0.318 4.277 3.960 -0.001 0.000 0.271 18 G C -2.221 172.720 174.900 0.069 0.000 1.302 18 G CA -0.825 44.090 45.100 -0.307 0.000 1.002 18 G HN 0.510 nan 8.290 nan 0.000 0.519 19 P HA 0.300 nan 4.420 nan 0.000 0.286 19 P C -0.886 176.571 177.300 0.261 0.000 1.269 19 P CA -0.207 62.990 63.100 0.162 0.000 0.787 19 P CB 1.336 33.112 31.700 0.127 0.000 0.920 20 K N 2.050 122.565 120.400 0.190 0.000 3.122 20 K HA 0.315 4.634 4.320 -0.001 0.000 0.193 20 K C -0.743 175.920 176.600 0.105 0.000 1.141 20 K CA -0.422 55.951 56.287 0.144 0.000 0.975 20 K CB 0.779 33.346 32.500 0.113 0.000 1.173 20 K HN 0.224 nan 8.250 nan 0.000 0.546 21 V N 2.322 122.300 119.914 0.106 0.000 2.350 21 V HA 0.148 4.267 4.120 -0.001 0.000 0.276 21 V C 0.341 176.490 176.094 0.091 0.000 1.028 21 V CA -0.904 61.456 62.300 0.101 0.000 0.860 21 V CB 0.964 32.848 31.823 0.101 0.000 0.990 21 V HN 0.437 nan 8.190 nan 0.000 0.453 22 K N 3.034 123.492 120.400 0.096 0.000 2.619 22 K HA -0.121 4.198 4.320 -0.001 0.000 0.278 22 K C 0.162 176.825 176.600 0.106 0.000 0.969 22 K CA 0.462 56.803 56.287 0.091 0.000 1.042 22 K CB 0.275 32.848 32.500 0.122 0.000 0.845 22 K HN 0.663 nan 8.250 nan 0.000 0.497 23 Q N 3.556 123.394 119.800 0.063 0.000 2.360 23 Q HA 0.054 4.393 4.340 -0.001 0.000 0.254 23 Q C -1.179 174.887 176.000 0.110 0.000 0.975 23 Q CA -0.444 55.386 55.803 0.045 0.000 0.912 23 Q CB 0.578 29.304 28.738 -0.021 0.000 1.212 23 Q HN 0.494 nan 8.270 nan 0.000 0.452 24 W N 6.346 127.682 121.300 0.061 0.000 2.170 24 W HA 0.205 4.864 4.660 -0.001 0.000 0.342 24 W C -2.242 174.318 176.519 0.069 0.000 1.294 24 W CA -1.612 55.816 57.345 0.138 0.000 1.246 24 W CB 0.552 30.216 29.460 0.341 0.000 1.156 24 W HN 0.557 nan 8.180 nan 0.000 0.572 25 P HA 0.016 nan 4.420 nan 0.000 0.265 25 P C -0.669 176.631 177.300 -0.001 0.000 1.187 25 P CA 0.783 63.736 63.100 -0.245 0.000 0.766 25 P CB 0.438 31.867 31.700 -0.451 0.000 0.820 26 L N 1.381 122.592 121.223 -0.021 0.000 2.341 26 L HA 0.479 4.818 4.340 -0.001 0.000 0.267 26 L C 0.884 177.720 176.870 -0.058 0.000 1.009 26 L CA -0.897 53.942 54.840 -0.002 0.000 0.819 26 L CB 2.077 44.123 42.059 -0.021 0.000 1.323 26 L HN 0.317 nan 8.230 nan 0.000 0.425 27 T N -3.100 111.412 114.554 -0.070 0.000 2.860 27 T HA 0.057 4.406 4.350 -0.001 0.000 0.299 27 T C 0.943 175.594 174.700 -0.082 0.000 1.045 27 T CA -0.324 61.733 62.100 -0.071 0.000 1.071 27 T CB 1.331 70.167 68.868 -0.054 0.000 0.985 27 T HN 0.795 nan 8.240 nan 0.000 0.537 28 E N 0.940 121.104 120.200 -0.060 0.000 2.108 28 E HA -0.318 4.031 4.350 -0.001 0.000 0.203 28 E C 1.986 178.534 176.600 -0.087 0.000 1.022 28 E CA 2.195 58.558 56.400 -0.061 0.000 0.823 28 E CB -0.141 29.539 29.700 -0.033 0.000 0.744 28 E HN 0.956 nan 8.360 nan 0.000 0.456 29 E N 0.132 120.287 120.200 -0.075 0.000 2.204 29 E HA -0.195 4.154 4.350 -0.001 0.000 0.194 29 E C 1.930 178.321 176.600 -0.350 0.000 0.989 29 E CA 0.930 57.271 56.400 -0.099 0.000 0.824 29 E CB -0.060 29.676 29.700 0.059 0.000 0.756 29 E HN 0.161 nan 8.360 nan 0.000 0.477 30 K N 0.587 120.755 120.400 -0.387 0.000 2.044 30 K HA 0.015 4.334 4.320 -0.001 0.000 0.204 30 K C 2.257 178.613 176.600 -0.407 0.000 1.049 30 K CA 1.042 56.965 56.287 -0.606 0.000 0.945 30 K CB -0.139 32.124 32.500 -0.395 0.000 0.724 30 K HN 0.124 nan 8.250 nan 0.000 0.440 31 I N 1.869 122.298 120.570 -0.234 0.000 2.145 31 I HA -0.388 3.782 4.170 -0.001 0.000 0.244 31 I C 2.272 178.298 176.117 -0.152 0.000 1.075 31 I CA 1.618 62.825 61.300 -0.155 0.000 1.332 31 I CB -0.205 37.733 38.000 -0.103 0.000 1.033 31 I HN 0.156 nan 8.210 nan 0.000 0.410 32 K N 0.527 120.829 120.400 -0.163 0.000 2.002 32 K HA -0.170 4.149 4.320 -0.001 0.000 0.209 32 K C 2.309 178.820 176.600 -0.148 0.000 1.048 32 K CA 1.566 57.781 56.287 -0.120 0.000 0.930 32 K CB -0.391 32.056 32.500 -0.088 0.000 0.714 32 K HN 0.339 nan 8.250 nan 0.000 0.438 33 A N 1.677 124.322 122.820 -0.291 0.000 1.917 33 A HA -0.198 4.121 4.320 -0.001 0.000 0.219 33 A C 2.163 179.632 177.584 -0.192 0.000 1.182 33 A CA 1.532 53.372 52.037 -0.329 0.000 0.633 33 A CB -0.808 17.665 19.000 -0.878 0.000 0.819 33 A HN 0.201 nan 8.150 nan 0.000 0.448 34 L N -0.181 120.921 121.223 -0.200 0.000 2.093 34 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 34 L C 2.722 179.581 176.870 -0.019 0.000 1.085 34 L CA 1.496 56.280 54.840 -0.093 0.000 0.755 34 L CB -0.571 41.437 42.059 -0.085 0.000 0.904 34 L HN 0.506 nan 8.230 nan 0.000 0.435 35 V N -3.127 116.778 119.914 -0.015 0.000 2.453 35 V HA -0.197 3.922 4.120 -0.001 0.000 0.247 35 V C 2.127 178.227 176.094 0.010 0.000 1.048 35 V CA 1.494 63.811 62.300 0.029 0.000 1.049 35 V CB -0.492 31.345 31.823 0.022 0.000 0.672 35 V HN 0.433 nan 8.190 nan 0.000 0.457 36 E N 0.357 120.551 120.200 -0.009 0.000 2.058 36 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 36 E C 2.155 178.755 176.600 0.000 0.000 0.997 36 E CA 2.302 58.702 56.400 0.001 0.000 0.801 36 E CB -0.239 29.467 29.700 0.010 0.000 0.746 36 E HN 0.734 nan 8.360 nan 0.000 0.450 37 I N 0.150 120.717 120.570 -0.004 0.000 2.315 37 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 37 I C 2.181 178.266 176.117 -0.053 0.000 1.117 37 I CA 0.615 61.912 61.300 -0.004 0.000 1.404 37 I CB -0.010 37.997 38.000 0.013 0.000 1.071 37 I HN 0.275 nan 8.210 nan 0.000 0.419 38 C N -0.261 118.991 119.300 -0.080 0.000 2.594 38 C HA 0.021 4.480 4.460 -0.001 0.000 0.265 38 C C 2.758 177.618 174.990 -0.217 0.000 1.351 38 C CA 0.412 59.291 59.018 -0.232 0.000 1.744 38 C CB -0.909 26.642 27.740 -0.314 0.000 1.890 38 C HN 0.458 nan 8.230 nan 0.000 0.551 39 T N 0.978 115.491 114.554 -0.068 0.000 2.857 39 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 39 T C 1.796 176.464 174.700 -0.053 0.000 1.048 39 T CA 1.217 63.300 62.100 -0.028 0.000 1.139 39 T CB -0.156 68.716 68.868 0.007 0.000 0.874 39 T HN 0.588 nan 8.240 nan 0.000 0.455 40 E N 1.052 121.221 120.200 -0.051 0.000 2.106 40 E HA -0.013 4.336 4.350 -0.001 0.000 0.192 40 E C 2.173 178.724 176.600 -0.081 0.000 0.984 40 E CA 0.889 57.263 56.400 -0.043 0.000 0.806 40 E CB -0.256 29.435 29.700 -0.015 0.000 0.750 40 E HN 0.526 nan 8.360 nan 0.000 0.458 41 M N 0.498 120.014 119.600 -0.141 0.000 2.200 41 M HA -0.114 4.366 4.480 -0.001 0.000 0.265 41 M C 2.273 178.447 176.300 -0.211 0.000 1.066 41 M CA 1.076 56.253 55.300 -0.204 0.000 1.127 41 M CB -0.120 32.305 32.600 -0.292 0.000 1.379 41 M HN 0.042 nan 8.290 nan 0.000 0.420 42 E N 0.788 120.857 120.200 -0.219 0.000 2.023 42 E HA -0.229 4.120 4.350 -0.001 0.000 0.196 42 E C 1.872 178.428 176.600 -0.074 0.000 1.003 42 E CA 1.568 57.885 56.400 -0.139 0.000 0.809 42 E CB 0.018 29.678 29.700 -0.067 0.000 0.755 42 E HN 0.411 nan 8.360 nan 0.000 0.449 43 K N 0.504 120.872 120.400 -0.054 0.000 2.030 43 K HA -0.239 4.080 4.320 -0.001 0.000 0.222 43 K C 1.885 178.465 176.600 -0.033 0.000 1.056 43 K CA 2.242 58.511 56.287 -0.031 0.000 0.957 43 K CB -0.239 32.248 32.500 -0.021 0.000 0.727 43 K HN 0.168 nan 8.250 nan 0.000 0.452 44 E N -0.731 119.442 120.200 -0.044 0.000 2.526 44 E HA 0.007 4.356 4.350 -0.001 0.000 0.198 44 E C 0.808 177.385 176.600 -0.039 0.000 1.091 44 E CA 0.349 56.732 56.400 -0.030 0.000 0.880 44 E CB 0.189 29.876 29.700 -0.022 0.000 0.873 44 E HN 0.588 nan 8.360 nan 0.000 0.527 45 G N 1.488 110.255 108.800 -0.056 0.000 2.159 45 G HA2 -0.380 3.579 3.960 -0.001 0.000 0.256 45 G HA3 -0.380 3.579 3.960 -0.001 0.000 0.256 45 G C 0.893 175.752 174.900 -0.067 0.000 0.977 45 G CA 0.737 45.810 45.100 -0.046 0.000 0.652 45 G HN 0.288 nan 8.290 nan 0.000 0.531 46 K N -0.271 120.050 120.400 -0.132 0.000 2.062 46 K HA 0.259 4.579 4.320 -0.001 0.000 0.205 46 K C 1.503 177.962 176.600 -0.235 0.000 1.051 46 K CA 1.490 57.659 56.287 -0.197 0.000 0.941 46 K CB 0.013 32.281 32.500 -0.386 0.000 0.719 46 K HN 0.799 nan 8.250 nan 0.000 0.440 47 I N -3.127 117.264 120.570 -0.297 0.000 3.108 47 I HA 0.421 4.590 4.170 -0.001 0.000 0.312 47 I C -0.967 175.060 176.117 -0.149 0.000 1.095 47 I CA -1.094 60.017 61.300 -0.314 0.000 1.000 47 I CB 2.540 40.212 38.000 -0.546 0.000 1.229 47 I HN -0.305 nan 8.210 nan 0.000 0.454 48 S N 1.524 117.193 115.700 -0.051 0.000 2.538 48 S HA 0.422 4.891 4.470 -0.001 0.000 0.288 48 S C -0.759 173.903 174.600 0.102 0.000 1.108 48 S CA -1.057 57.161 58.200 0.030 0.000 0.971 48 S CB 1.675 64.867 63.200 -0.012 0.000 1.041 48 S HN 0.450 nan 8.310 nan 0.000 0.483 49 K N 2.230 122.679 120.400 0.082 0.000 2.561 49 K HA 0.090 4.410 4.320 -0.001 0.000 0.280 49 K C 0.098 176.617 176.600 -0.135 0.000 0.975 49 K CA 0.525 56.723 56.287 -0.148 0.000 1.024 49 K CB -0.067 32.320 32.500 -0.189 0.000 0.883 49 K HN 0.710 nan 8.250 nan 0.000 0.496 50 I N -2.188 118.264 120.570 -0.196 0.000 3.002 50 I HA 0.594 4.763 4.170 -0.001 0.000 0.310 50 I C 0.367 176.390 176.117 -0.157 0.000 1.087 50 I CA -1.101 60.112 61.300 -0.146 0.000 1.017 50 I CB 2.120 40.042 38.000 -0.129 0.000 1.226 50 I HN 0.469 nan 8.210 nan 0.000 0.443 51 G N 1.314 110.041 108.800 -0.122 0.000 2.568 51 G HA2 0.566 4.525 3.960 -0.001 0.000 0.293 51 G HA3 0.566 4.525 3.960 -0.001 0.000 0.293 51 G C -1.964 172.869 174.900 -0.112 0.000 1.347 51 G CA -1.223 43.809 45.100 -0.114 0.000 1.039 51 G HN 0.588 nan 8.290 nan 0.000 0.523 52 P HA 0.011 nan 4.420 nan 0.000 0.236 52 P C 1.055 178.292 177.300 -0.105 0.000 1.177 52 P CA 0.598 63.637 63.100 -0.102 0.000 0.773 52 P CB 0.334 31.981 31.700 -0.088 0.000 0.878 53 E N -0.214 119.927 120.200 -0.098 0.000 2.526 53 E HA -0.066 4.283 4.350 -0.001 0.000 0.198 53 E C -0.036 176.489 176.600 -0.125 0.000 1.091 53 E CA 0.205 56.545 56.400 -0.100 0.000 0.880 53 E CB -0.802 28.850 29.700 -0.080 0.000 0.873 53 E HN 0.096 nan 8.360 nan 0.000 0.527 54 N N 1.935 120.555 118.700 -0.134 0.000 2.511 54 N HA 0.160 4.899 4.740 -0.001 0.000 0.249 54 N C -1.980 173.398 175.510 -0.219 0.000 0.971 54 N CA -1.908 51.052 53.050 -0.150 0.000 0.938 54 N CB 1.780 40.217 38.487 -0.083 0.000 1.131 54 N HN -0.102 nan 8.380 nan 0.000 0.505 55 P HA 0.087 nan 4.420 nan 0.000 0.251 55 P C -0.358 176.719 177.300 -0.372 0.000 1.223 55 P CA 0.208 63.061 63.100 -0.411 0.000 0.796 55 P CB 0.222 31.627 31.700 -0.491 0.000 1.068 56 Y N 1.190 121.486 120.300 -0.007 0.000 2.300 56 Y HA 0.474 5.024 4.550 -0.001 0.000 0.328 56 Y C 1.017 176.934 175.900 0.028 0.000 1.270 56 Y CA -0.208 57.910 58.100 0.031 0.000 1.352 56 Y CB 0.280 38.776 38.460 0.060 0.000 1.286 56 Y HN -0.104 nan 8.280 nan 0.000 0.536 57 N N -0.838 117.997 118.700 0.225 0.000 2.647 57 N HA 0.368 5.107 4.740 -0.001 0.000 0.259 57 N C -1.870 173.721 175.510 0.135 0.000 1.098 57 N CA -0.389 52.748 53.050 0.146 0.000 0.984 57 N CB 1.562 40.097 38.487 0.081 0.000 1.683 57 N HN 0.550 nan 8.380 nan 0.000 0.501 58 T N 2.917 117.538 114.554 0.111 0.000 2.886 58 T HA 0.623 4.972 4.350 -0.001 0.000 0.292 58 T C -2.819 171.842 174.700 -0.065 0.000 1.012 58 T CA -1.043 61.068 62.100 0.018 0.000 0.982 58 T CB 2.048 70.893 68.868 -0.039 0.000 1.018 58 T HN 0.294 nan 8.240 nan 0.000 0.451 59 P HA 0.432 nan 4.420 nan 0.000 0.278 59 P C -0.914 176.057 177.300 -0.549 0.000 1.238 59 P CA -0.569 62.355 63.100 -0.293 0.000 0.794 59 P CB 0.715 32.270 31.700 -0.240 0.000 0.955 60 V N -0.153 119.354 119.914 -0.679 0.000 2.864 60 V HA 0.784 4.903 4.120 -0.001 0.000 0.314 60 V C -1.004 174.543 176.094 -0.911 0.000 1.073 60 V CA -0.790 61.088 62.300 -0.703 0.000 0.956 60 V CB 1.494 33.047 31.823 -0.450 0.000 1.023 60 V HN 0.319 nan 8.190 nan 0.000 0.435 61 F N 0.811 120.712 119.950 -0.082 0.000 2.675 61 F HA 0.953 5.479 4.527 -0.002 0.000 0.324 61 F C 0.329 176.060 175.800 -0.115 0.000 1.106 61 F CA -0.492 57.442 58.000 -0.109 0.000 0.970 61 F CB 1.864 40.765 39.000 -0.164 0.000 1.385 61 F HN 0.884 nan 8.300 nan 0.000 0.489 62 A N 1.134 123.991 122.820 0.062 0.000 2.356 62 A HA 0.964 5.283 4.320 -0.001 0.000 0.323 62 A C -0.824 176.881 177.584 0.202 0.000 1.119 62 A CA -0.644 51.418 52.037 0.043 0.000 0.790 62 A CB 1.119 19.959 19.000 -0.266 0.000 1.273 62 A HN 0.789 nan 8.150 nan 0.000 0.452 63 I N -2.366 118.425 120.570 0.367 0.000 3.343 63 I HA 0.728 4.897 4.170 -0.001 0.000 0.315 63 I C -0.888 175.408 176.117 0.298 0.000 1.153 63 I CA -1.190 60.303 61.300 0.322 0.000 0.952 63 I CB 1.913 40.010 38.000 0.161 0.000 1.287 63 I HN 0.361 nan 8.210 nan 0.000 0.472 69 T N 0.373 114.835 114.554 -0.154 0.000 3.010 69 T HA 0.410 4.759 4.350 -0.001 0.000 0.252 69 T C 0.525 175.107 174.700 -0.196 0.000 1.047 69 T CA 0.323 62.327 62.100 -0.160 0.000 1.140 69 T CB -0.286 68.526 68.868 -0.093 0.000 0.885 69 T HN 0.436 nan 8.240 nan 0.000 0.464 70 K N 0.528 120.841 120.400 -0.145 0.000 2.118 70 K HA 0.415 4.734 4.320 -0.001 0.000 0.267 70 K C -1.180 175.349 176.600 -0.118 0.000 0.991 70 K CA -0.829 55.407 56.287 -0.085 0.000 0.916 70 K CB 0.867 33.367 32.500 -0.001 0.000 1.041 70 K HN 0.327 nan 8.250 nan 0.000 0.455 71 W N 2.659 123.960 121.300 0.001 0.000 2.238 71 W HA 0.221 4.880 4.660 -0.002 0.000 0.321 71 W C 0.758 177.283 176.519 0.011 0.000 1.293 71 W CA -0.269 57.078 57.345 0.002 0.000 1.204 71 W CB 0.600 30.062 29.460 0.003 0.000 1.167 71 W HN 0.244 nan 8.180 nan 0.000 0.553 72 R N 3.158 123.849 120.500 0.318 0.000 2.740 72 R HA 0.362 4.701 4.340 -0.001 0.000 0.282 72 R C -0.869 175.542 176.300 0.185 0.000 0.969 72 R CA -1.050 55.169 56.100 0.199 0.000 0.918 72 R CB 1.601 31.977 30.300 0.126 0.000 1.175 72 R HN 0.562 nan 8.270 nan 0.000 0.464 73 K N 3.680 124.164 120.400 0.140 0.000 2.201 73 K HA 0.311 4.630 4.320 -0.001 0.000 0.278 73 K C -1.291 175.371 176.600 0.103 0.000 1.027 73 K CA -0.532 55.809 56.287 0.091 0.000 0.909 73 K CB 1.019 33.554 32.500 0.058 0.000 1.062 73 K HN 0.436 nan 8.250 nan 0.000 0.465 74 L N 4.508 125.787 121.223 0.094 0.000 2.385 74 L HA 0.561 4.901 4.340 -0.001 0.000 0.273 74 L C -1.695 175.211 176.870 0.060 0.000 0.990 74 L CA -0.658 54.259 54.840 0.129 0.000 0.821 74 L CB 2.107 44.289 42.059 0.205 0.000 1.279 74 L HN 0.531 nan 8.230 nan 0.000 0.412 75 V N 3.016 122.921 119.914 -0.016 0.000 2.495 75 V HA 0.360 4.479 4.120 -0.001 0.000 0.298 75 V C -0.822 175.144 176.094 -0.212 0.000 1.031 75 V CA -0.556 61.577 62.300 -0.277 0.000 0.871 75 V CB 1.673 33.165 31.823 -0.552 0.000 0.988 75 V HN 0.757 nan 8.190 nan 0.000 0.432 76 D N 3.142 123.419 120.400 -0.204 0.000 2.468 76 D HA 0.271 4.910 4.640 -0.001 0.000 0.218 76 D C 0.044 176.226 176.300 -0.197 0.000 1.155 76 D CA -0.226 53.743 54.000 -0.052 0.000 0.924 76 D CB 0.231 41.142 40.800 0.184 0.000 1.029 76 D HN 0.346 nan 8.370 nan 0.000 0.515 77 F N 2.102 122.111 119.950 0.098 0.000 2.701 77 F HA 0.266 4.793 4.527 -0.001 0.000 0.295 77 F C 2.058 177.920 175.800 0.103 0.000 1.165 77 F CA -0.216 57.849 58.000 0.108 0.000 1.399 77 F CB -0.032 39.066 39.000 0.163 0.000 0.996 77 F HN 0.278 nan 8.300 nan 0.000 0.513 78 R N -0.006 120.594 120.500 0.167 0.000 2.091 78 R HA -0.145 4.194 4.340 -0.001 0.000 0.238 78 R C 2.023 178.405 176.300 0.137 0.000 1.136 78 R CA 1.288 57.448 56.100 0.100 0.000 0.959 78 R CB -0.016 30.261 30.300 -0.039 0.000 0.856 78 R HN 0.217 nan 8.270 nan 0.000 0.437 79 E N 0.564 120.849 120.200 0.142 0.000 2.033 79 E HA -0.143 4.206 4.350 -0.001 0.000 0.189 79 E C 1.984 178.697 176.600 0.188 0.000 0.979 79 E CA 0.615 57.098 56.400 0.137 0.000 0.802 79 E CB -0.344 29.424 29.700 0.113 0.000 0.763 79 E HN 0.089 nan 8.360 nan 0.000 0.449 80 L N 2.393 123.758 121.223 0.236 0.000 2.021 80 L HA -0.243 4.097 4.340 -0.001 0.000 0.215 80 L C 1.638 178.750 176.870 0.404 0.000 1.074 80 L CA 1.802 56.800 54.840 0.263 0.000 0.760 80 L CB -0.872 41.363 42.059 0.294 0.000 0.889 80 L HN 0.048 nan 8.230 nan 0.000 0.433 81 N N -0.134 118.823 118.700 0.429 0.000 2.149 81 N HA -0.215 4.524 4.740 -0.001 0.000 0.188 81 N C 1.860 177.693 175.510 0.538 0.000 1.019 81 N CA 1.438 54.752 53.050 0.440 0.000 0.857 81 N CB -0.258 38.321 38.487 0.155 0.000 0.997 81 N HN 0.427 nan 8.380 nan 0.000 0.426 82 K N 0.311 120.914 120.400 0.338 0.000 2.211 82 K HA 0.047 4.367 4.320 -0.001 0.000 0.203 82 K C 1.537 178.264 176.600 0.212 0.000 1.050 82 K CA 0.866 57.313 56.287 0.267 0.000 0.945 82 K CB 0.119 32.715 32.500 0.161 0.000 0.732 82 K HN 0.078 nan 8.250 nan 0.000 0.451 83 R N -1.005 119.619 120.500 0.206 0.000 2.334 83 R HA 0.081 4.420 4.340 -0.001 0.000 0.216 83 R C 0.520 176.899 176.300 0.132 0.000 0.905 83 R CA 0.510 56.680 56.100 0.116 0.000 1.064 83 R CB 0.775 31.105 30.300 0.050 0.000 1.046 83 R HN -0.039 nan 8.270 nan 0.000 0.508 84 T N -0.357 114.357 114.554 0.266 0.000 3.129 84 T HA 0.045 4.394 4.350 -0.001 0.000 0.267 84 T C 1.127 175.850 174.700 0.039 0.000 1.018 84 T CA -0.214 62.064 62.100 0.296 0.000 0.903 84 T CB 0.586 69.844 68.868 0.650 0.000 1.067 84 T HN 0.140 nan 8.240 nan 0.000 0.549 85 Q N 1.569 121.303 119.800 -0.110 0.000 2.077 85 Q HA -0.213 4.126 4.340 -0.001 0.000 0.206 85 Q C 1.798 177.339 176.000 -0.765 0.000 0.989 85 Q CA 1.983 57.386 55.803 -0.668 0.000 0.853 85 Q CB -0.094 28.445 28.738 -0.332 0.000 0.907 85 Q HN 0.397 nan 8.270 nan 0.000 0.418 86 D N -1.200 119.001 120.400 -0.331 0.000 2.221 86 D HA -0.169 4.470 4.640 -0.001 0.000 0.204 86 D C 1.303 177.497 176.300 -0.178 0.000 0.982 86 D CA 0.978 54.843 54.000 -0.225 0.000 0.857 86 D CB -0.025 40.721 40.800 -0.090 0.000 0.934 86 D HN 0.344 nan 8.370 nan 0.000 0.475 87 F N 0.094 119.866 119.950 -0.296 0.000 2.123 87 F HA 0.005 4.532 4.527 -0.000 0.000 0.289 87 F C 1.929 177.597 175.800 -0.220 0.000 1.099 87 F CA 1.051 58.932 58.000 -0.198 0.000 1.234 87 F CB -0.538 38.397 39.000 -0.107 0.000 1.034 87 F HN 0.118 nan 8.300 nan 0.000 0.479 88 W N 0.867 122.168 121.300 0.002 0.000 2.525 88 W HA -0.030 4.629 4.660 -0.002 0.000 0.259 88 W C 1.472 177.886 176.519 -0.174 0.000 1.253 88 W CA 1.064 58.287 57.345 -0.204 0.000 1.262 88 W CB -1.021 28.288 29.460 -0.251 0.000 1.122 88 W HN 0.311 nan 8.180 nan 0.000 0.607 89 E N 1.036 120.916 120.200 -0.533 0.000 2.152 89 E HA -0.114 4.235 4.350 -0.001 0.000 0.195 89 E C 2.391 178.860 176.600 -0.219 0.000 0.934 89 E CA 0.986 57.169 56.400 -0.361 0.000 0.869 89 E CB 0.100 29.412 29.700 -0.646 0.000 0.842 89 E HN 0.048 nan 8.360 nan 0.000 0.472 90 V N -0.897 118.863 119.914 -0.256 0.000 3.263 90 V HA 0.108 4.227 4.120 -0.001 0.000 0.248 90 V C 1.690 177.683 176.094 -0.168 0.000 1.145 90 V CA 0.666 62.864 62.300 -0.171 0.000 1.107 90 V CB 0.818 32.553 31.823 -0.147 0.000 0.797 90 V HN 0.133 nan 8.190 nan 0.000 0.467 91 Q N -0.351 119.309 119.800 -0.234 0.000 2.391 91 Q HA 0.286 4.625 4.340 -0.001 0.000 0.211 91 Q C 0.299 176.099 176.000 -0.334 0.000 0.908 91 Q CA 0.762 56.412 55.803 -0.255 0.000 0.920 91 Q CB 0.788 29.375 28.738 -0.252 0.000 1.056 91 Q HN 0.650 nan 8.270 nan 0.000 0.523 92 L N -0.134 120.859 121.223 -0.383 0.000 3.132 92 L HA 0.323 4.662 4.340 -0.001 0.000 0.333 92 L C 0.153 176.914 176.870 -0.182 0.000 1.293 92 L CA -0.287 54.359 54.840 -0.324 0.000 0.809 92 L CB 1.034 42.787 42.059 -0.510 0.000 1.244 92 L HN -0.060 nan 8.230 nan 0.000 0.586 93 G N 0.411 109.144 108.800 -0.112 0.000 2.474 93 G HA2 0.330 4.289 3.960 -0.001 0.000 0.233 93 G HA3 0.330 4.289 3.960 -0.001 0.000 0.233 93 G C -0.057 174.858 174.900 0.025 0.000 1.278 93 G CA -0.082 45.010 45.100 -0.013 0.000 0.861 93 G HN 0.219 nan 8.290 nan 0.000 0.567 94 I N 3.563 124.191 120.570 0.096 0.000 2.330 94 I HA 0.233 4.402 4.170 -0.001 0.000 0.289 94 I C -1.629 174.623 176.117 0.224 0.000 1.001 94 I CA -1.821 59.563 61.300 0.140 0.000 1.193 94 I CB 1.844 39.931 38.000 0.145 0.000 1.345 94 I HN 0.373 nan 8.210 nan 0.000 0.461 95 P HA 0.044 nan 4.420 nan 0.000 0.271 95 P C -0.895 176.562 177.300 0.261 0.000 1.218 95 P CA 0.053 63.264 63.100 0.185 0.000 0.780 95 P CB 0.740 32.504 31.700 0.106 0.000 0.901 96 H N 3.551 122.664 119.070 0.072 0.000 2.488 96 H HA 0.343 4.899 4.556 -0.000 0.000 0.322 96 H C -2.314 172.879 175.328 -0.225 0.000 1.078 96 H CA -2.053 53.858 56.048 -0.228 0.000 1.260 96 H CB 1.069 30.676 29.762 -0.258 0.000 1.425 96 H HN 0.217 nan 8.280 nan 0.000 0.471 97 P HA 0.200 nan 4.420 nan 0.000 0.287 97 P C 0.583 177.508 177.300 -0.624 0.000 1.307 97 P CA -0.389 62.401 63.100 -0.518 0.000 0.777 97 P CB 1.143 32.632 31.700 -0.351 0.000 0.883 98 A N 4.105 126.785 122.820 -0.235 0.000 1.997 98 A HA -0.163 4.157 4.320 -0.001 0.000 0.221 98 A C 2.221 179.721 177.584 -0.140 0.000 1.172 98 A CA 2.157 54.132 52.037 -0.104 0.000 0.645 98 A CB -1.607 17.387 19.000 -0.010 0.000 0.813 98 A HN 0.615 nan 8.150 nan 0.000 0.454 99 G N -0.413 108.296 108.800 -0.150 0.000 2.450 99 G HA2 -0.155 3.804 3.960 -0.001 0.000 0.220 99 G HA3 -0.155 3.804 3.960 -0.001 0.000 0.220 99 G C 1.391 176.210 174.900 -0.136 0.000 1.130 99 G CA 1.118 46.150 45.100 -0.115 0.000 0.760 99 G HN 0.481 nan 8.290 nan 0.000 0.557 100 L N 1.787 122.887 121.223 -0.204 0.000 2.013 100 L HA -0.124 4.215 4.340 -0.001 0.000 0.212 100 L C 2.913 179.681 176.870 -0.170 0.000 1.073 100 L CA 2.627 57.356 54.840 -0.186 0.000 0.753 100 L CB -0.594 41.303 42.059 -0.271 0.000 0.890 100 L HN 0.512 nan 8.230 nan 0.000 0.432 101 K N -1.182 119.111 120.400 -0.178 0.000 2.362 101 K HA -0.159 4.160 4.320 -0.001 0.000 0.200 101 K C 1.752 178.232 176.600 -0.200 0.000 1.046 101 K CA 1.272 57.439 56.287 -0.200 0.000 0.952 101 K CB -0.365 32.038 32.500 -0.161 0.000 0.753 101 K HN 0.333 nan 8.250 nan 0.000 0.466 102 K N 0.948 121.261 120.400 -0.145 0.000 2.305 102 K HA 0.049 4.368 4.320 -0.001 0.000 0.199 102 K C 0.240 176.768 176.600 -0.121 0.000 1.047 102 K CA 0.345 56.564 56.287 -0.114 0.000 0.976 102 K CB 0.161 32.615 32.500 -0.077 0.000 0.765 102 K HN 0.066 nan 8.250 nan 0.000 0.474 103 K N 1.472 121.791 120.400 -0.134 0.000 2.276 103 K HA -0.003 4.316 4.320 -0.001 0.000 0.259 103 K C 0.923 177.434 176.600 -0.148 0.000 1.001 103 K CA 0.273 56.490 56.287 -0.116 0.000 0.927 103 K CB 0.785 33.228 32.500 -0.095 0.000 0.969 103 K HN -0.067 nan 8.250 nan 0.000 0.490 104 K N 0.292 120.626 120.400 -0.110 0.000 2.076 104 K HA 0.005 4.324 4.320 -0.001 0.000 0.204 104 K C -0.084 176.486 176.600 -0.051 0.000 1.051 104 K CA 0.824 57.063 56.287 -0.080 0.000 0.949 104 K CB 0.351 32.817 32.500 -0.056 0.000 0.726 104 K HN 0.384 nan 8.250 nan 0.000 0.443 105 S N 0.284 115.862 115.700 -0.203 0.000 2.614 105 S HA 0.393 4.862 4.470 -0.001 0.000 0.288 105 S C -1.333 173.023 174.600 -0.407 0.000 1.137 105 S CA -0.828 57.125 58.200 -0.411 0.000 0.992 105 S CB 2.272 65.033 63.200 -0.731 0.000 1.026 105 S HN -0.049 nan 8.310 nan 0.000 0.486 106 V N 3.079 122.819 119.914 -0.289 0.000 2.540 106 V HA 0.619 4.738 4.120 -0.001 0.000 0.302 106 V C -0.183 175.936 176.094 0.042 0.000 1.035 106 V CA -0.500 61.775 62.300 -0.041 0.000 0.873 106 V CB 2.170 34.002 31.823 0.015 0.000 0.992 106 V HN 0.867 nan 8.190 nan 0.000 0.428 107 T N 3.800 118.447 114.554 0.155 0.000 2.807 107 T HA 0.562 4.911 4.350 -0.001 0.000 0.279 107 T C -0.475 174.227 174.700 0.004 0.000 0.993 107 T CA -0.405 61.757 62.100 0.103 0.000 0.970 107 T CB 1.735 70.694 68.868 0.153 0.000 0.950 107 T HN 0.340 nan 8.240 nan 0.000 0.441 108 V N 4.910 124.773 119.914 -0.086 0.000 2.370 108 V HA 0.493 4.612 4.120 -0.001 0.000 0.279 108 V C -0.260 175.691 176.094 -0.239 0.000 1.029 108 V CA -0.657 61.482 62.300 -0.269 0.000 0.870 108 V CB 0.967 32.647 31.823 -0.239 0.000 0.984 108 V HN 0.704 nan 8.190 nan 0.000 0.451 109 L N 3.781 124.847 121.223 -0.261 0.000 2.365 109 L HA 0.550 4.889 4.340 -0.001 0.000 0.273 109 L C -0.151 176.595 176.870 -0.207 0.000 1.000 109 L CA -0.502 54.216 54.840 -0.203 0.000 0.819 109 L CB 2.170 44.126 42.059 -0.172 0.000 1.284 109 L HN 0.581 nan 8.230 nan 0.000 0.418 110 D N 1.968 122.256 120.400 -0.186 0.000 2.295 110 D HA 0.195 4.835 4.640 -0.001 0.000 0.248 110 D C 0.351 176.522 176.300 -0.216 0.000 1.154 110 D CA -0.064 53.824 54.000 -0.186 0.000 0.857 110 D CB 1.995 42.694 40.800 -0.168 0.000 1.117 110 D HN 0.365 nan 8.370 nan 0.000 0.468 111 V N 1.654 121.408 119.914 -0.267 0.000 3.346 111 V HA 0.362 4.481 4.120 -0.001 0.000 0.309 111 V C 1.591 177.320 176.094 -0.610 0.000 1.457 111 V CA 0.511 62.595 62.300 -0.360 0.000 1.069 111 V CB 0.539 32.163 31.823 -0.331 0.000 0.944 111 V HN 0.512 nan 8.190 nan 0.000 0.449 112 G N 0.660 109.121 108.800 -0.565 0.000 2.462 112 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.220 112 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.220 112 G C 0.997 175.353 174.900 -0.906 0.000 1.121 112 G CA 1.174 45.816 45.100 -0.762 0.000 0.758 112 G HN 0.515 nan 8.290 nan 0.000 0.559 113 D N 0.846 120.829 120.400 -0.695 0.000 2.263 113 D HA 0.001 4.640 4.640 -0.001 0.000 0.208 113 D C 2.693 178.711 176.300 -0.470 0.000 0.971 113 D CA 0.875 54.491 54.000 -0.641 0.000 0.867 113 D CB -0.248 40.342 40.800 -0.351 0.000 0.929 113 D HN 0.319 nan 8.370 nan 0.000 0.492 114 A N 0.346 122.829 122.820 -0.563 0.000 1.892 114 A HA -0.239 4.080 4.320 -0.001 0.000 0.218 114 A C 1.948 179.300 177.584 -0.386 0.000 1.188 114 A CA 1.253 52.986 52.037 -0.505 0.000 0.631 114 A CB -1.317 17.164 19.000 -0.865 0.000 0.822 114 A HN 0.410 nan 8.150 nan 0.000 0.447 115 Y N -1.929 118.136 120.300 -0.391 0.000 2.483 115 Y HA -0.172 4.377 4.550 -0.002 0.000 0.291 115 Y C 1.817 177.873 175.900 0.260 0.000 1.143 115 Y CA 0.046 58.068 58.100 -0.130 0.000 1.289 115 Y CB -0.315 38.081 38.460 -0.107 0.000 0.983 115 Y HN 0.289 nan 8.280 nan 0.000 0.556 116 F N -0.280 119.734 119.950 0.106 0.000 2.641 116 F HA -0.127 4.400 4.527 -0.001 0.000 0.298 116 F C 1.983 177.866 175.800 0.137 0.000 1.146 116 F CA 0.231 58.312 58.000 0.134 0.000 1.464 116 F CB -0.857 38.201 39.000 0.096 0.000 1.101 116 F HN -0.001 nan 8.300 nan 0.000 0.585 117 S N -1.139 114.760 115.700 0.333 0.000 2.475 117 S HA 0.082 4.551 4.470 -0.001 0.000 0.224 117 S C 0.834 175.596 174.600 0.269 0.000 1.042 117 S CA -0.030 58.332 58.200 0.271 0.000 0.935 117 S CB 0.093 63.456 63.200 0.271 0.000 0.801 117 S HN -0.069 nan 8.310 nan 0.000 0.509 118 V N 5.438 125.544 119.914 0.320 0.000 2.530 118 V HA 0.272 4.391 4.120 -0.001 0.000 0.282 118 V C -2.066 174.171 176.094 0.239 0.000 1.048 118 V CA -1.846 60.625 62.300 0.285 0.000 0.997 118 V CB 0.727 32.761 31.823 0.352 0.000 0.987 118 V HN 0.217 nan 8.190 nan 0.000 0.477 119 P HA 0.337 nan 4.420 nan 0.000 0.278 119 P C -1.035 176.365 177.300 0.167 0.000 1.266 119 P CA -0.627 62.572 63.100 0.165 0.000 0.807 119 P CB 1.420 33.196 31.700 0.126 0.000 1.094 120 L N 1.214 122.532 121.223 0.158 0.000 2.307 120 L HA 0.383 4.722 4.340 -0.001 0.000 0.284 120 L C -0.176 176.774 176.870 0.133 0.000 1.023 120 L CA -0.622 54.313 54.840 0.158 0.000 0.810 120 L CB 0.409 42.573 42.059 0.175 0.000 1.231 120 L HN 0.248 nan 8.230 nan 0.000 0.423 121 D N 2.965 123.437 120.400 0.120 0.000 2.899 121 D HA -0.166 4.474 4.640 -0.001 0.000 0.254 121 D C 1.241 177.616 176.300 0.125 0.000 1.320 121 D CA 0.782 54.848 54.000 0.110 0.000 0.929 121 D CB 0.599 41.451 40.800 0.087 0.000 1.148 121 D HN 0.729 nan 8.370 nan 0.000 0.571 122 E N 2.791 123.045 120.200 0.089 0.000 2.217 122 E HA -0.289 4.060 4.350 -0.001 0.000 0.219 122 E C 0.834 177.463 176.600 0.047 0.000 1.070 122 E CA 2.153 58.590 56.400 0.061 0.000 0.889 122 E CB 0.048 29.774 29.700 0.045 0.000 0.768 122 E HN 0.585 nan 8.360 nan 0.000 0.465 123 D N -1.569 118.871 120.400 0.067 0.000 2.349 123 D HA -0.049 4.591 4.640 -0.001 0.000 0.224 123 D C 1.054 177.396 176.300 0.070 0.000 1.029 123 D CA 0.228 54.254 54.000 0.044 0.000 0.879 123 D CB -0.084 40.755 40.800 0.066 0.000 0.906 123 D HN 0.247 nan 8.370 nan 0.000 0.528 124 F N 1.255 121.175 119.950 -0.050 0.000 2.582 124 F HA 0.137 4.663 4.527 -0.001 0.000 0.290 124 F C 2.042 177.772 175.800 -0.117 0.000 1.115 124 F CA 0.188 58.167 58.000 -0.036 0.000 1.445 124 F CB 0.248 39.216 39.000 -0.054 0.000 1.126 124 F HN -0.278 nan 8.300 nan 0.000 0.574 125 R N 1.074 121.560 120.500 -0.024 0.000 2.174 125 R HA -0.255 4.084 4.340 -0.001 0.000 0.253 125 R C 2.105 178.283 176.300 -0.203 0.000 1.165 125 R CA 2.060 58.120 56.100 -0.067 0.000 0.984 125 R CB -0.598 29.702 30.300 0.001 0.000 0.873 125 R HN 0.419 nan 8.270 nan 0.000 0.456 126 K N -0.583 119.602 120.400 -0.359 0.000 2.209 126 K HA -0.160 4.159 4.320 -0.001 0.000 0.204 126 K C 0.968 177.352 176.600 -0.361 0.000 1.048 126 K CA 1.452 57.531 56.287 -0.347 0.000 0.940 126 K CB -0.197 32.068 32.500 -0.393 0.000 0.729 126 K HN 0.190 nan 8.250 nan 0.000 0.451 127 Y N 2.261 122.280 120.300 -0.469 0.000 2.546 127 Y HA 0.007 4.556 4.550 -0.001 0.000 0.287 127 Y C 1.788 177.492 175.900 -0.328 0.000 1.158 127 Y CA 0.850 58.583 58.100 -0.611 0.000 1.307 127 Y CB -0.039 37.735 38.460 -1.142 0.000 1.036 127 Y HN 0.296 nan 8.280 nan 0.000 0.532 128 T N -2.695 111.834 114.554 -0.041 0.000 3.206 128 T HA 0.517 4.866 4.350 -0.001 0.000 0.253 128 T C 0.790 175.729 174.700 0.399 0.000 1.042 128 T CA -0.096 62.138 62.100 0.224 0.000 0.931 128 T CB -0.538 68.463 68.868 0.221 0.000 1.029 128 T HN 0.170 nan 8.240 nan 0.000 0.564 129 A N 1.897 124.858 122.820 0.236 0.000 2.546 129 A HA 0.538 4.858 4.320 -0.001 0.000 0.243 129 A C -0.024 177.737 177.584 0.296 0.000 1.063 129 A CA -0.416 51.731 52.037 0.183 0.000 0.757 129 A CB -0.568 18.490 19.000 0.097 0.000 0.991 129 A HN 0.768 nan 8.150 nan 0.000 0.503 130 F N -0.357 119.644 119.950 0.085 0.000 2.650 130 F HA 0.859 5.386 4.527 -0.001 0.000 0.320 130 F C -0.296 175.512 175.800 0.013 0.000 1.091 130 F CA -0.905 57.112 58.000 0.029 0.000 0.962 130 F CB 1.414 40.423 39.000 0.015 0.000 1.363 130 F HN 0.308 nan 8.300 nan 0.000 0.482 131 T N 2.188 116.865 114.554 0.206 0.000 2.879 131 T HA 0.582 4.931 4.350 -0.001 0.000 0.290 131 T C -0.687 174.076 174.700 0.104 0.000 0.993 131 T CA -0.308 61.815 62.100 0.040 0.000 0.975 131 T CB 1.446 70.307 68.868 -0.010 0.000 0.981 131 T HN 0.556 nan 8.240 nan 0.000 0.439 132 I N 6.385 126.998 120.570 0.071 0.000 2.342 132 I HA 0.378 4.547 4.170 -0.001 0.000 0.291 132 I C -1.885 174.220 176.117 -0.020 0.000 1.010 132 I CA -1.858 59.473 61.300 0.052 0.000 1.308 132 I CB 1.598 39.644 38.000 0.077 0.000 1.400 132 I HN 0.402 nan 8.210 nan 0.000 0.488 133 P HA 0.444 nan 4.420 nan 0.000 0.307 133 P C -1.410 175.854 177.300 -0.059 0.000 1.307 133 P CA -0.657 62.410 63.100 -0.056 0.000 0.814 133 P CB 1.859 33.522 31.700 -0.061 0.000 1.311 134 S N -1.346 114.315 115.700 -0.065 0.000 2.570 134 S HA 0.597 5.066 4.470 -0.001 0.000 0.286 134 S C -0.060 174.502 174.600 -0.063 0.000 1.099 134 S CA -0.860 57.303 58.200 -0.061 0.000 0.913 134 S CB 0.363 63.527 63.200 -0.059 0.000 1.085 134 S HN 0.250 nan 8.310 nan 0.000 0.480 135 I N 2.615 123.150 120.570 -0.058 0.000 2.648 135 I HA 0.175 4.345 4.170 -0.001 0.000 0.284 135 I C 1.088 177.173 176.117 -0.054 0.000 1.153 135 I CA 0.313 61.579 61.300 -0.057 0.000 1.426 135 I CB -0.074 37.897 38.000 -0.049 0.000 1.381 135 I HN 0.993 nan 8.210 nan 0.000 0.571 136 N N 4.958 123.623 118.700 -0.058 0.000 2.714 136 N HA -0.275 4.464 4.740 -0.001 0.000 0.250 136 N C 0.075 175.552 175.510 -0.055 0.000 1.117 136 N CA 1.013 54.030 53.050 -0.054 0.000 0.719 136 N CB -0.993 37.468 38.487 -0.044 0.000 1.081 136 N HN 0.769 nan 8.380 nan 0.000 0.557 137 N N -1.226 117.437 118.700 -0.061 0.000 2.678 137 N HA -0.233 4.506 4.740 -0.001 0.000 0.249 137 N C 0.546 176.024 175.510 -0.053 0.000 1.119 137 N CA 1.409 54.423 53.050 -0.060 0.000 0.718 137 N CB -1.052 37.399 38.487 -0.061 0.000 1.060 137 N HN 0.745 nan 8.380 nan 0.000 0.552 138 E N -0.592 119.579 120.200 -0.049 0.000 2.072 138 E HA -0.064 4.285 4.350 -0.001 0.000 0.191 138 E C 1.170 177.743 176.600 -0.046 0.000 0.985 138 E CA 1.445 57.819 56.400 -0.044 0.000 0.801 138 E CB 0.120 29.796 29.700 -0.040 0.000 0.750 138 E HN 0.597 nan 8.360 nan 0.000 0.452 139 T N -1.813 112.710 114.554 -0.051 0.000 2.950 139 T HA 0.288 4.638 4.350 -0.001 0.000 0.288 139 T C -2.304 172.358 174.700 -0.064 0.000 1.035 139 T CA -2.006 60.060 62.100 -0.056 0.000 1.028 139 T CB 1.720 70.553 68.868 -0.058 0.000 1.109 139 T HN -0.277 nan 8.240 nan 0.000 0.514 140 P HA 0.292 nan 4.420 nan 0.000 0.241 140 P C 0.468 177.712 177.300 -0.092 0.000 1.191 140 P CA 0.553 63.606 63.100 -0.079 0.000 0.771 140 P CB -0.285 31.365 31.700 -0.083 0.000 0.929 141 G N 0.518 109.259 108.800 -0.098 0.000 3.322 141 G HA2 -0.158 3.801 3.960 -0.001 0.000 0.686 141 G HA3 -0.158 3.801 3.960 -0.001 0.000 0.686 141 G C -0.654 174.155 174.900 -0.152 0.000 1.015 141 G CA -0.972 44.066 45.100 -0.104 0.000 0.826 141 G HN 0.107 nan 8.290 nan 0.000 0.538 142 I N 3.407 123.872 120.570 -0.175 0.000 2.396 142 I HA 0.354 4.523 4.170 -0.001 0.000 0.289 142 I C 0.993 176.844 176.117 -0.443 0.000 1.056 142 I CA -0.335 60.775 61.300 -0.317 0.000 1.365 142 I CB 0.766 38.586 38.000 -0.300 0.000 1.407 142 I HN 0.290 nan 8.210 nan 0.000 0.509 143 R N 6.270 126.447 120.500 -0.537 0.000 2.294 143 R HA 0.537 4.876 4.340 -0.001 0.000 0.319 143 R C -1.232 174.641 176.300 -0.711 0.000 0.984 143 R CA -0.725 55.077 56.100 -0.498 0.000 0.861 143 R CB 1.545 31.658 30.300 -0.311 0.000 1.104 143 R HN 0.433 nan 8.270 nan 0.000 0.451 144 Y N 0.257 120.179 120.300 -0.630 0.000 2.662 144 Y HA 0.335 4.884 4.550 -0.001 0.000 0.335 144 Y C 0.352 175.907 175.900 -0.575 0.000 1.066 144 Y CA -0.817 56.898 58.100 -0.643 0.000 1.116 144 Y CB 1.818 39.731 38.460 -0.911 0.000 1.308 144 Y HN 0.452 nan 8.280 nan 0.000 0.502 145 Q N -0.615 119.102 119.800 -0.137 0.000 2.511 145 Q HA 0.487 4.826 4.340 -0.001 0.000 0.289 145 Q C -2.178 173.817 176.000 -0.008 0.000 1.021 145 Q CA -1.088 54.704 55.803 -0.019 0.000 0.785 145 Q CB 1.972 30.714 28.738 0.008 0.000 1.472 145 Q HN 0.628 nan 8.270 nan 0.000 0.411 146 Y N 1.397 121.769 120.300 0.120 0.000 2.309 146 Y HA 0.210 4.759 4.550 -0.001 0.000 0.327 146 Y C 0.923 176.850 175.900 0.044 0.000 1.172 146 Y CA 0.255 58.414 58.100 0.099 0.000 1.280 146 Y CB 1.039 39.578 38.460 0.132 0.000 1.234 146 Y HN 0.705 nan 8.280 nan 0.000 0.512 147 N N 1.126 119.896 118.700 0.117 0.000 2.322 147 N HA 0.051 4.791 4.740 -0.001 0.000 0.181 147 N C -0.424 175.176 175.510 0.150 0.000 1.088 147 N CA 0.496 53.606 53.050 0.100 0.000 0.885 147 N CB 0.684 39.191 38.487 0.034 0.000 1.013 147 N HN 0.365 nan 8.380 nan 0.000 0.472 148 V N -1.978 118.068 119.914 0.220 0.000 3.074 148 V HA 0.495 4.614 4.120 -0.001 0.000 0.314 148 V C 0.290 176.562 176.094 0.298 0.000 1.117 148 V CA -1.230 61.211 62.300 0.234 0.000 1.014 148 V CB 1.712 33.654 31.823 0.197 0.000 1.057 148 V HN -0.143 nan 8.190 nan 0.000 0.438 149 L N 3.502 124.903 121.223 0.298 0.000 2.601 149 L HA 0.253 4.592 4.340 -0.001 0.000 0.277 149 L C -2.024 175.019 176.870 0.287 0.000 1.219 149 L CA -0.681 54.321 54.840 0.271 0.000 0.915 149 L CB 0.404 42.611 42.059 0.246 0.000 1.160 149 L HN 0.564 nan 8.230 nan 0.000 0.494 150 P HA 0.223 nan 4.420 nan 0.000 0.287 150 P C -1.358 176.021 177.300 0.131 0.000 1.270 150 P CA -0.833 62.183 63.100 -0.139 0.000 0.844 150 P CB 1.221 32.489 31.700 -0.719 0.000 1.068 151 Q N 0.235 120.204 119.800 0.281 0.000 2.293 151 Q HA 0.453 4.792 4.340 -0.001 0.000 0.251 151 Q C 1.016 177.196 176.000 0.300 0.000 0.930 151 Q CA 0.379 56.345 55.803 0.272 0.000 0.893 151 Q CB 0.587 29.451 28.738 0.210 0.000 1.215 151 Q HN 0.881 nan 8.270 nan 0.000 0.425 152 G N 1.705 110.667 108.800 0.270 0.000 2.284 152 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.216 152 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.216 152 G C -0.770 174.341 174.900 0.351 0.000 1.009 152 G CA -0.285 45.050 45.100 0.392 0.000 0.625 152 G HN 0.642 nan 8.290 nan 0.000 0.501 153 W N 3.294 124.492 121.300 -0.170 0.000 2.338 153 W HA 0.745 5.405 4.660 -0.000 0.000 0.307 153 W C 1.071 177.366 176.519 -0.374 0.000 1.167 153 W CA -0.798 56.299 57.345 -0.412 0.000 1.208 153 W CB 0.867 29.866 29.460 -0.769 0.000 1.228 153 W HN 0.062 nan 8.180 nan 0.000 0.499 154 K N 3.282 123.214 120.400 -0.780 0.000 2.360 154 K HA -0.076 4.243 4.320 -0.001 0.000 0.201 154 K C 2.129 178.069 176.600 -1.100 0.000 1.046 154 K CA 1.190 56.857 56.287 -1.033 0.000 0.945 154 K CB -0.158 31.351 32.500 -1.653 0.000 0.750 154 K HN 0.786 nan 8.250 nan 0.000 0.464 155 G N 0.916 108.587 108.800 -1.883 0.000 2.485 155 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.221 155 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.221 155 G C 1.419 175.719 174.900 -0.999 0.000 1.115 155 G CA 0.999 44.988 45.100 -1.851 0.000 0.751 155 G HN 0.212 nan 8.290 nan 0.000 0.567 156 S N 1.634 116.856 115.700 -0.797 0.000 2.343 156 S HA -0.070 4.399 4.470 -0.001 0.000 0.219 156 S C 0.225 174.392 174.600 -0.722 0.000 1.033 156 S CA 1.502 59.327 58.200 -0.625 0.000 1.014 156 S CB -0.953 61.747 63.200 -0.833 0.000 0.915 156 S HN 0.415 nan 8.310 nan 0.000 0.435 157 P HA 0.044 nan 4.420 nan 0.000 0.221 157 P C 1.315 178.522 177.300 -0.155 0.000 1.150 157 P CA 1.330 64.237 63.100 -0.322 0.000 0.800 157 P CB -0.156 31.418 31.700 -0.210 0.000 0.787 158 A N 0.403 123.084 122.820 -0.231 0.000 1.903 158 A HA -0.212 4.107 4.320 -0.001 0.000 0.219 158 A C 2.339 179.865 177.584 -0.097 0.000 1.191 158 A CA 1.881 53.822 52.037 -0.160 0.000 0.638 158 A CB -1.634 17.247 19.000 -0.198 0.000 0.823 158 A HN 0.155 nan 8.150 nan 0.000 0.451 159 I N -2.667 117.879 120.570 -0.041 0.000 2.162 159 I HA -0.158 4.011 4.170 -0.001 0.000 0.238 159 I C 2.180 178.350 176.117 0.087 0.000 1.076 159 I CA 1.274 62.605 61.300 0.053 0.000 1.353 159 I CB -0.300 37.776 38.000 0.128 0.000 1.063 159 I HN 0.356 nan 8.210 nan 0.000 0.408 160 F N 2.104 122.029 119.950 -0.042 0.000 2.664 160 F HA -0.205 4.321 4.527 -0.001 0.000 0.297 160 F C 2.467 178.260 175.800 -0.012 0.000 1.164 160 F CA 1.034 59.045 58.000 0.018 0.000 1.472 160 F CB -0.339 38.737 39.000 0.128 0.000 1.108 160 F HN 0.219 nan 8.300 nan 0.000 0.596 161 Q N -0.575 119.248 119.800 0.039 0.000 2.119 161 Q HA -0.162 4.177 4.340 -0.001 0.000 0.201 161 Q C 2.277 178.205 176.000 -0.120 0.000 0.972 161 Q CA 1.619 57.420 55.803 -0.004 0.000 0.847 161 Q CB -1.008 27.730 28.738 -0.000 0.000 0.903 161 Q HN 0.425 nan 8.270 nan 0.000 0.433 162 S N 1.516 117.133 115.700 -0.139 0.000 2.378 162 S HA -0.263 4.207 4.470 -0.001 0.000 0.229 162 S C 2.153 176.583 174.600 -0.282 0.000 1.052 162 S CA 1.729 59.830 58.200 -0.165 0.000 1.084 162 S CB -0.822 62.298 63.200 -0.133 0.000 0.950 162 S HN 0.408 nan 8.310 nan 0.000 0.440 163 S N 1.346 116.745 115.700 -0.503 0.000 2.368 163 S HA 0.065 4.534 4.470 -0.001 0.000 0.224 163 S C 1.835 176.022 174.600 -0.689 0.000 1.029 163 S CA 1.349 59.095 58.200 -0.756 0.000 0.988 163 S CB -0.474 61.909 63.200 -1.362 0.000 0.838 163 S HN 0.438 nan 8.310 nan 0.000 0.462 164 M N 1.940 121.210 119.600 -0.550 0.000 2.149 164 M HA -0.075 4.404 4.480 -0.001 0.000 0.261 164 M C 1.903 178.100 176.300 -0.171 0.000 1.064 164 M CA 1.583 56.788 55.300 -0.158 0.000 1.102 164 M CB -1.356 31.320 32.600 0.127 0.000 1.369 164 M HN 0.171 nan 8.290 nan 0.000 0.408 165 T N 0.403 114.855 114.554 -0.170 0.000 2.777 165 T HA -0.103 4.246 4.350 -0.001 0.000 0.266 165 T C 1.771 176.393 174.700 -0.130 0.000 1.040 165 T CA 1.411 63.443 62.100 -0.114 0.000 1.141 165 T CB -0.093 68.725 68.868 -0.084 0.000 0.868 165 T HN 0.431 nan 8.240 nan 0.000 0.444 166 K N 0.817 121.100 120.400 -0.195 0.000 2.032 166 K HA -0.045 4.274 4.320 -0.001 0.000 0.209 166 K C 2.197 178.680 176.600 -0.194 0.000 1.048 166 K CA 1.304 57.487 56.287 -0.173 0.000 0.927 166 K CB -0.459 31.907 32.500 -0.223 0.000 0.712 166 K HN 0.359 nan 8.250 nan 0.000 0.441 167 I N 1.134 121.459 120.570 -0.409 0.000 2.286 167 I HA -0.253 3.916 4.170 -0.001 0.000 0.248 167 I C 2.055 178.116 176.117 -0.094 0.000 1.115 167 I CA 1.200 62.251 61.300 -0.415 0.000 1.392 167 I CB -0.177 37.456 38.000 -0.611 0.000 1.065 167 I HN 0.101 nan 8.210 nan 0.000 0.418 168 L N -0.095 121.069 121.223 -0.098 0.000 2.567 168 L HA 0.000 4.340 4.340 -0.001 0.000 0.225 168 L C 2.254 179.130 176.870 0.011 0.000 1.119 168 L CA 0.285 55.095 54.840 -0.050 0.000 0.871 168 L CB -0.302 41.733 42.059 -0.040 0.000 1.036 168 L HN 0.222 nan 8.230 nan 0.000 0.459 169 E N 0.947 121.156 120.200 0.014 0.000 2.097 169 E HA -0.222 4.128 4.350 -0.001 0.000 0.196 169 E C -0.657 175.974 176.600 0.051 0.000 1.000 169 E CA 1.645 58.065 56.400 0.032 0.000 0.804 169 E CB -0.349 29.372 29.700 0.035 0.000 0.740 169 E HN 0.358 nan 8.360 nan 0.000 0.454 170 P HA -0.102 nan 4.420 nan 0.000 0.215 170 P C 0.982 178.309 177.300 0.045 0.000 1.157 170 P CA 0.816 63.975 63.100 0.100 0.000 0.856 170 P CB -0.109 31.720 31.700 0.215 0.000 0.786 171 F N 0.879 120.691 119.950 -0.229 0.000 2.154 171 F HA -0.218 4.310 4.527 0.002 0.000 0.301 171 F C 2.166 177.894 175.800 -0.120 0.000 1.087 171 F CA 1.655 59.488 58.000 -0.278 0.000 1.274 171 F CB -0.196 38.523 39.000 -0.468 0.000 1.009 171 F HN -0.248 nan 8.300 nan 0.000 0.485 172 R N -0.090 120.443 120.500 0.055 0.000 2.062 172 R HA -0.119 4.220 4.340 -0.001 0.000 0.226 172 R C 2.343 178.612 176.300 -0.053 0.000 1.125 172 R CA 1.192 57.299 56.100 0.011 0.000 0.966 172 R CB -0.516 29.813 30.300 0.048 0.000 0.861 172 R HN 0.207 nan 8.270 nan 0.000 0.433 173 K N 1.310 121.693 120.400 -0.029 0.000 2.089 173 K HA -0.251 4.068 4.320 -0.001 0.000 0.210 173 K C 1.791 178.351 176.600 -0.068 0.000 1.048 173 K CA 1.874 58.142 56.287 -0.031 0.000 0.926 173 K CB 0.072 32.570 32.500 -0.003 0.000 0.714 173 K HN 0.239 nan 8.250 nan 0.000 0.448 174 Q N -0.395 119.337 119.800 -0.114 0.000 2.424 174 Q HA 0.068 4.407 4.340 -0.001 0.000 0.204 174 Q C -0.278 175.591 176.000 -0.219 0.000 0.933 174 Q CA 0.343 56.061 55.803 -0.141 0.000 0.929 174 Q CB 0.488 29.150 28.738 -0.127 0.000 1.037 174 Q HN 0.231 nan 8.270 nan 0.000 0.511 175 N N 0.771 119.287 118.700 -0.308 0.000 2.746 175 N HA 0.171 4.910 4.740 -0.001 0.000 0.250 175 N C -2.494 172.919 175.510 -0.163 0.000 1.146 175 N CA -1.021 51.847 53.050 -0.302 0.000 0.828 175 N CB 1.715 39.860 38.487 -0.570 0.000 1.158 175 N HN -0.014 nan 8.380 nan 0.000 0.519 176 P HA 0.096 nan 4.420 nan 0.000 0.239 176 P C 0.227 177.508 177.300 -0.032 0.000 1.188 176 P CA 0.650 63.717 63.100 -0.053 0.000 0.794 176 P CB 0.531 32.206 31.700 -0.042 0.000 0.937 177 D N -0.485 119.896 120.400 -0.033 0.000 2.325 177 D HA 0.115 4.754 4.640 -0.001 0.000 0.225 177 D C 0.497 176.802 176.300 0.008 0.000 1.096 177 D CA 0.327 54.319 54.000 -0.013 0.000 0.844 177 D CB 0.507 41.300 40.800 -0.012 0.000 0.925 177 D HN 0.247 nan 8.370 nan 0.000 0.513 178 I N 1.323 121.903 120.570 0.016 0.000 2.354 178 I HA 0.175 4.344 4.170 -0.001 0.000 0.292 178 I C -0.223 175.947 176.117 0.088 0.000 0.989 178 I CA -0.865 60.480 61.300 0.075 0.000 1.188 178 I CB 2.511 40.583 38.000 0.119 0.000 1.342 178 I HN -0.284 nan 8.210 nan 0.000 0.457 179 V N 8.479 128.447 119.914 0.090 0.000 2.459 179 V HA 0.571 4.690 4.120 -0.001 0.000 0.295 179 V C -0.540 175.623 176.094 0.116 0.000 1.029 179 V CA -0.289 62.054 62.300 0.071 0.000 0.874 179 V CB 1.674 33.505 31.823 0.014 0.000 0.985 179 V HN 0.539 nan 8.190 nan 0.000 0.438 180 I N 7.354 128.002 120.570 0.130 0.000 2.499 180 I HA 0.473 4.642 4.170 -0.001 0.000 0.288 180 I C -1.637 174.618 176.117 0.231 0.000 1.048 180 I CA -0.716 60.681 61.300 0.163 0.000 1.062 180 I CB 2.015 40.087 38.000 0.119 0.000 1.238 180 I HN 0.748 nan 8.210 nan 0.000 0.426 181 Y N 5.769 126.145 120.300 0.127 0.000 2.492 181 Y HA 0.411 4.959 4.550 -0.002 0.000 0.346 181 Y C -1.041 175.020 175.900 0.269 0.000 0.997 181 Y CA -0.852 57.346 58.100 0.163 0.000 1.025 181 Y CB 1.929 40.471 38.460 0.136 0.000 1.263 181 Y HN 0.505 nan 8.280 nan 0.000 0.454 182 Q N 4.997 124.581 119.800 -0.360 0.000 2.348 182 Q HA 0.342 4.681 4.340 -0.001 0.000 0.265 182 Q C -2.241 173.470 176.000 -0.481 0.000 0.998 182 Q CA -0.819 54.833 55.803 -0.251 0.000 0.831 182 Q CB 1.242 29.927 28.738 -0.087 0.000 1.251 182 Q HN 0.744 nan 8.270 nan 0.000 0.456 183 Y N 5.860 126.032 120.300 -0.214 0.000 2.332 183 Y HA 0.289 4.838 4.550 -0.002 0.000 0.326 183 Y C 0.317 176.280 175.900 0.104 0.000 0.978 183 Y CA -0.281 57.766 58.100 -0.089 0.000 1.205 183 Y CB 0.640 39.145 38.460 0.075 0.000 1.131 183 Y HN 0.980 nan 8.280 nan 0.000 0.462 184 M N 1.436 120.759 119.600 -0.462 0.000 7.319 184 M HA -0.440 4.039 4.480 -0.001 0.000 0.297 184 M C 0.200 176.539 176.300 0.065 0.000 0.480 184 M CA 2.337 57.498 55.300 -0.232 0.000 1.311 184 M CB -0.888 31.624 32.600 -0.147 0.000 0.421 184 M HN 0.613 nan 8.290 nan 0.000 0.598 185 D N 0.900 121.395 120.400 0.159 0.000 2.339 185 D HA 0.173 4.812 4.640 -0.001 0.000 0.217 185 D C -0.302 175.987 176.300 -0.018 0.000 1.050 185 D CA 0.633 54.700 54.000 0.111 0.000 0.856 185 D CB -0.016 40.815 40.800 0.052 0.000 0.922 185 D HN 0.353 nan 8.370 nan 0.000 0.518 186 D N 0.265 120.692 120.400 0.045 0.000 2.340 186 D HA 0.326 4.965 4.640 -0.001 0.000 0.240 186 D C -0.147 176.092 176.300 -0.102 0.000 1.001 186 D CA -0.516 53.434 54.000 -0.082 0.000 0.888 186 D CB 2.591 43.304 40.800 -0.144 0.000 1.310 186 D HN -0.107 nan 8.370 nan 0.000 0.474 187 L N 1.797 122.897 121.223 -0.206 0.000 2.322 187 L HA 0.324 4.663 4.340 -0.001 0.000 0.281 187 L C -1.110 175.615 176.870 -0.242 0.000 1.014 187 L CA -0.787 53.975 54.840 -0.130 0.000 0.815 187 L CB 1.015 43.011 42.059 -0.105 0.000 1.247 187 L HN 0.294 nan 8.230 nan 0.000 0.421 188 Y N 2.963 123.322 120.300 0.098 0.000 2.335 188 Y HA 0.401 4.950 4.550 -0.002 0.000 0.339 188 Y C 0.003 175.975 175.900 0.119 0.000 0.987 188 Y CA -0.579 57.605 58.100 0.141 0.000 1.140 188 Y CB 1.712 40.321 38.460 0.248 0.000 1.173 188 Y HN 0.123 nan 8.280 nan 0.000 0.486 189 V N 3.517 123.543 119.914 0.187 0.000 2.380 189 V HA 0.625 4.744 4.120 -0.001 0.000 0.286 189 V C 0.146 176.369 176.094 0.214 0.000 1.015 189 V CA -0.808 61.584 62.300 0.154 0.000 0.834 189 V CB 1.449 33.306 31.823 0.056 0.000 1.009 189 V HN 0.920 nan 8.190 nan 0.000 0.428 190 G N 2.968 111.880 108.800 0.186 0.000 2.415 190 G HA2 0.717 4.676 3.960 -0.001 0.000 0.327 190 G HA3 0.717 4.676 3.960 -0.001 0.000 0.327 190 G C -0.390 174.603 174.900 0.156 0.000 1.182 190 G CA -0.286 44.904 45.100 0.151 0.000 0.924 190 G HN 0.866 nan 8.290 nan 0.000 0.470 191 S N 0.337 116.132 115.700 0.159 0.000 2.564 191 S HA 0.446 4.915 4.470 -0.001 0.000 0.274 191 S C -0.581 174.044 174.600 0.041 0.000 1.124 191 S CA -0.860 57.430 58.200 0.150 0.000 0.869 191 S CB 2.454 65.858 63.200 0.341 0.000 1.105 191 S HN 0.364 nan 8.310 nan 0.000 0.472 192 D N 1.116 121.533 120.400 0.029 0.000 2.336 192 D HA 0.190 4.829 4.640 -0.001 0.000 0.228 192 D C 0.248 176.563 176.300 0.023 0.000 1.120 192 D CA -0.053 53.948 54.000 0.001 0.000 0.839 192 D CB -0.065 40.730 40.800 -0.008 0.000 0.932 192 D HN 0.247 nan 8.370 nan 0.000 0.509 193 L N 1.425 122.691 121.223 0.072 0.000 2.483 193 L HA -0.013 4.327 4.340 -0.001 0.000 0.277 193 L C 1.248 178.160 176.870 0.070 0.000 1.248 193 L CA 0.226 55.118 54.840 0.087 0.000 0.825 193 L CB 0.115 42.264 42.059 0.150 0.000 1.096 193 L HN -0.055 nan 8.230 nan 0.000 0.512 194 E N 0.558 120.794 120.200 0.060 0.000 2.390 194 E HA -0.028 4.321 4.350 -0.001 0.000 0.261 194 E C 1.017 177.671 176.600 0.090 0.000 1.076 194 E CA -0.460 55.969 56.400 0.049 0.000 0.905 194 E CB 1.028 30.746 29.700 0.029 0.000 0.984 194 E HN 0.380 nan 8.360 nan 0.000 0.427 195 I N 2.574 123.187 120.570 0.071 0.000 2.113 195 I HA -0.173 3.996 4.170 -0.001 0.000 0.238 195 I C 2.122 178.314 176.117 0.124 0.000 1.070 195 I CA 1.986 63.352 61.300 0.111 0.000 1.332 195 I CB -1.011 37.024 38.000 0.059 0.000 1.044 195 I HN 0.760 nan 8.210 nan 0.000 0.402 196 G N -0.672 108.170 108.800 0.069 0.000 2.503 196 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.221 196 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.221 196 G C 1.555 176.497 174.900 0.070 0.000 1.131 196 G CA 1.090 46.224 45.100 0.057 0.000 0.756 196 G HN 0.562 nan 8.290 nan 0.000 0.572 197 Q N -1.085 118.763 119.800 0.079 0.000 2.123 197 Q HA -0.040 4.300 4.340 -0.001 0.000 0.199 197 Q C 2.252 178.311 176.000 0.098 0.000 0.966 197 Q CA 1.200 57.048 55.803 0.075 0.000 0.845 197 Q CB -0.182 28.595 28.738 0.064 0.000 0.907 197 Q HN 0.764 nan 8.270 nan 0.000 0.439 198 H N 0.939 120.042 119.070 0.054 0.000 2.321 198 H HA 0.003 4.558 4.556 -0.002 0.000 0.300 198 H C 1.954 177.331 175.328 0.082 0.000 1.087 198 H CA 1.539 57.629 56.048 0.069 0.000 1.319 198 H CB 0.247 30.049 29.762 0.067 0.000 1.379 198 H HN -0.016 nan 8.280 nan 0.000 0.501 199 R N -0.743 119.817 120.500 0.101 0.000 2.120 199 R HA -0.087 4.252 4.340 -0.001 0.000 0.234 199 R C 2.073 178.382 176.300 0.015 0.000 1.123 199 R CA 1.716 57.849 56.100 0.055 0.000 0.975 199 R CB -0.126 30.242 30.300 0.112 0.000 0.866 199 R HN 0.390 nan 8.270 nan 0.000 0.446 200 T N 0.796 115.368 114.554 0.030 0.000 2.904 200 T HA -0.031 4.319 4.350 -0.001 0.000 0.267 200 T C 1.582 176.311 174.700 0.049 0.000 1.059 200 T CA 0.820 62.943 62.100 0.038 0.000 1.137 200 T CB 0.086 68.979 68.868 0.043 0.000 0.879 200 T HN 0.111 nan 8.240 nan 0.000 0.467 201 K N 0.770 121.192 120.400 0.037 0.000 2.288 201 K HA 0.122 4.441 4.320 -0.001 0.000 0.201 201 K C 1.967 178.634 176.600 0.112 0.000 1.048 201 K CA 0.401 56.767 56.287 0.131 0.000 0.956 201 K CB -0.142 32.436 32.500 0.130 0.000 0.746 201 K HN 0.303 nan 8.250 nan 0.000 0.461 202 I N 1.200 121.742 120.570 -0.046 0.000 2.286 202 I HA -0.196 3.973 4.170 -0.001 0.000 0.245 202 I C 2.397 178.481 176.117 -0.054 0.000 1.104 202 I CA 1.223 62.462 61.300 -0.100 0.000 1.397 202 I CB -0.776 37.139 38.000 -0.140 0.000 1.072 202 I HN 0.172 nan 8.210 nan 0.000 0.417 203 E N 1.380 121.577 120.200 -0.005 0.000 2.058 203 E HA -0.282 4.068 4.350 -0.001 0.000 0.194 203 E C 2.126 178.750 176.600 0.039 0.000 0.997 203 E CA 1.886 58.294 56.400 0.012 0.000 0.801 203 E CB -0.253 29.462 29.700 0.026 0.000 0.746 203 E HN 0.433 nan 8.360 nan 0.000 0.450 204 E N -0.623 119.638 120.200 0.101 0.000 2.070 204 E HA -0.238 4.111 4.350 -0.001 0.000 0.197 204 E C 2.050 178.785 176.600 0.225 0.000 1.004 204 E CA 1.427 57.951 56.400 0.207 0.000 0.805 204 E CB -0.274 29.632 29.700 0.343 0.000 0.744 204 E HN 0.330 nan 8.360 nan 0.000 0.451 205 L N 1.274 122.486 121.223 -0.020 0.000 2.083 205 L HA -0.148 4.191 4.340 -0.001 0.000 0.209 205 L C 2.241 179.038 176.870 -0.121 0.000 1.083 205 L CA 1.629 56.233 54.840 -0.394 0.000 0.752 205 L CB -0.302 41.272 42.059 -0.809 0.000 0.899 205 L HN 0.038 nan 8.230 nan 0.000 0.433 206 R N -0.956 119.502 120.500 -0.071 0.000 2.081 206 R HA -0.153 4.187 4.340 -0.001 0.000 0.235 206 R C 2.162 178.467 176.300 0.009 0.000 1.131 206 R CA 1.476 57.551 56.100 -0.042 0.000 0.960 206 R CB -0.430 29.846 30.300 -0.041 0.000 0.856 206 R HN 0.514 nan 8.270 nan 0.000 0.436 207 Q N -0.079 119.734 119.800 0.022 0.000 2.124 207 Q HA -0.151 4.188 4.340 -0.001 0.000 0.202 207 Q C 2.028 178.037 176.000 0.015 0.000 0.977 207 Q CA 1.306 57.111 55.803 0.003 0.000 0.850 207 Q CB -0.435 28.286 28.738 -0.027 0.000 0.901 207 Q HN 0.601 nan 8.270 nan 0.000 0.429 208 H N 0.364 119.464 119.070 0.051 0.000 2.353 208 H HA -0.115 4.440 4.556 -0.002 0.000 0.298 208 H C 2.280 177.723 175.328 0.193 0.000 1.103 208 H CA 1.275 57.397 56.048 0.124 0.000 1.293 208 H CB -0.001 29.819 29.762 0.096 0.000 1.372 208 H HN 0.181 nan 8.280 nan 0.000 0.501 209 L N -0.134 121.218 121.223 0.214 0.000 2.072 209 L HA -0.140 4.199 4.340 -0.001 0.000 0.205 209 L C 2.633 179.608 176.870 0.175 0.000 1.079 209 L CA 0.268 55.212 54.840 0.173 0.000 0.752 209 L CB -0.270 41.812 42.059 0.039 0.000 0.906 209 L HN 0.104 nan 8.230 nan 0.000 0.436 210 L N 0.025 121.306 121.223 0.097 0.000 2.079 210 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 210 L C 1.175 178.083 176.870 0.062 0.000 1.081 210 L CA 1.329 56.205 54.840 0.060 0.000 0.752 210 L CB -0.286 41.785 42.059 0.020 0.000 0.896 210 L HN 0.074 nan 8.230 nan 0.000 0.433 211 R N -1.843 118.690 120.500 0.056 0.000 2.490 211 R HA 0.173 4.512 4.340 -0.001 0.000 0.280 211 R C -0.307 176.052 176.300 0.099 0.000 1.077 211 R CA 0.931 57.008 56.100 -0.037 0.000 1.065 211 R CB -0.113 30.088 30.300 -0.164 0.000 1.003 211 R HN 0.363 nan 8.270 nan 0.000 0.470 212 W N 0.362 121.682 121.300 0.034 0.000 0.609 212 W HA -0.218 4.440 4.660 -0.003 0.000 0.219 212 W C 0.601 177.155 176.519 0.057 0.000 0.929 212 W CA 0.650 58.028 57.345 0.055 0.000 0.339 212 W CB -1.352 28.150 29.460 0.070 0.000 1.924 212 W HN 0.955 nan 8.180 nan 0.000 1.138 213 G N 1.135 110.089 108.800 0.256 0.000 2.740 213 G HA2 0.243 4.202 3.960 -0.001 0.000 0.267 213 G HA3 0.243 4.202 3.960 -0.001 0.000 0.267 213 G C -1.032 173.914 174.900 0.076 0.000 0.971 213 G CA -0.472 44.714 45.100 0.143 0.000 1.288 213 G HN 0.472 nan 8.290 nan 0.000 0.615 230 M N 2.648 122.108 119.600 -0.233 0.000 2.686 230 M HA 0.439 4.918 4.480 -0.001 0.000 0.246 230 M C 1.419 177.656 176.300 -0.105 0.000 1.096 230 M CA 2.534 57.753 55.300 -0.135 0.000 1.076 230 M CB -0.654 31.785 32.600 -0.270 0.000 1.504 230 M HN 0.558 nan 8.290 nan 0.000 0.524 231 G N 1.017 109.737 108.800 -0.134 0.000 2.815 231 G HA2 -0.381 3.579 3.960 -0.001 0.000 0.326 231 G HA3 -0.381 3.579 3.960 -0.001 0.000 0.326 231 G C 0.229 175.138 174.900 0.014 0.000 1.191 231 G CA 1.034 46.136 45.100 0.004 0.000 0.965 231 G HN 0.557 nan 8.290 nan 0.000 0.564 232 Y N 1.053 121.318 120.300 -0.058 0.000 2.954 232 Y HA 0.541 5.090 4.550 -0.002 0.000 0.144 232 Y C 1.642 177.511 175.900 -0.052 0.000 0.882 232 Y CA 0.797 58.868 58.100 -0.049 0.000 1.796 232 Y CB -0.137 38.324 38.460 0.002 0.000 1.228 232 Y HN 0.547 nan 8.280 nan 0.000 0.369 233 E N 0.491 120.797 120.200 0.178 0.000 2.359 233 E HA 0.420 4.769 4.350 -0.001 0.000 0.255 233 E C -1.227 175.288 176.600 -0.142 0.000 1.191 233 E CA -0.233 56.170 56.400 0.005 0.000 0.952 233 E CB 0.581 30.276 29.700 -0.008 0.000 1.152 233 E HN 0.180 nan 8.360 nan 0.000 0.496 234 L N 0.412 121.466 121.223 -0.283 0.000 2.303 234 L HA 0.474 4.813 4.340 -0.001 0.000 0.266 234 L C -0.385 176.005 176.870 -0.800 0.000 1.011 234 L CA -0.908 53.766 54.840 -0.278 0.000 0.818 234 L CB 1.256 43.346 42.059 0.052 0.000 1.326 234 L HN 0.429 nan 8.230 nan 0.000 0.435 235 H N 0.562 119.544 119.070 -0.146 0.000 2.569 235 H HA 0.215 4.770 4.556 -0.002 0.000 0.247 235 H C -2.193 172.605 175.328 -0.882 0.000 1.346 235 H CA -1.600 54.239 56.048 -0.348 0.000 1.502 235 H CB 1.333 31.013 29.762 -0.137 0.000 1.512 235 H HN 0.289 nan 8.280 nan 0.000 0.502 236 P HA -0.124 nan 4.420 nan 0.000 0.218 236 P C 1.566 178.425 177.300 -0.735 0.000 1.152 236 P CA 0.944 63.091 63.100 -1.587 0.000 0.826 236 P CB 0.397 31.485 31.700 -1.021 0.000 0.790 237 D N 0.326 120.495 120.400 -0.385 0.000 2.354 237 D HA -0.187 4.452 4.640 -0.001 0.000 0.216 237 D C 0.694 176.939 176.300 -0.091 0.000 0.970 237 D CA 1.094 54.991 54.000 -0.172 0.000 0.905 237 D CB -0.504 40.227 40.800 -0.115 0.000 0.903 237 D HN 0.143 nan 8.370 nan 0.000 0.508 238 K N 0.062 120.398 120.400 -0.106 0.000 2.675 238 K HA 0.052 4.372 4.320 -0.001 0.000 0.213 238 K C -0.423 176.345 176.600 0.281 0.000 1.074 238 K CA -0.386 55.941 56.287 0.065 0.000 1.172 238 K CB 0.003 32.559 32.500 0.094 0.000 0.927 238 K HN 0.179 nan 8.250 nan 0.000 0.471 239 W N 2.768 124.095 121.300 0.044 0.000 2.227 239 W HA 0.126 4.786 4.660 0.000 0.000 0.308 239 W C 0.249 176.789 176.519 0.036 0.000 0.882 239 W CA -1.245 56.128 57.345 0.046 0.000 1.707 239 W CB 0.003 29.480 29.460 0.027 0.000 1.782 239 W HN -0.066 nan 8.180 nan 0.000 0.385 240 T N -1.155 113.548 114.554 0.247 0.000 2.845 240 T HA 0.497 4.846 4.350 -0.001 0.000 0.288 240 T C 0.458 175.223 174.700 0.108 0.000 0.980 240 T CA -0.723 61.467 62.100 0.150 0.000 1.071 240 T CB 1.625 70.561 68.868 0.114 0.000 0.941 240 T HN 0.130 nan 8.240 nan 0.000 0.487 241 V N 0.713 120.679 119.914 0.086 0.000 3.032 241 V HA 0.239 4.359 4.120 -0.001 0.000 0.307 241 V C 0.476 176.599 176.094 0.048 0.000 1.097 241 V CA -0.851 61.480 62.300 0.051 0.000 1.191 241 V CB 0.009 31.876 31.823 0.074 0.000 0.964 241 V HN 0.972 nan 8.190 nan 0.000 0.494 242 Q N 4.792 124.599 119.800 0.011 0.000 2.344 242 Q HA 0.395 4.734 4.340 -0.001 0.000 0.253 242 Q C -2.444 173.612 176.000 0.095 0.000 1.050 242 Q CA -1.508 54.317 55.803 0.037 0.000 0.912 242 Q CB 0.402 29.135 28.738 -0.008 0.000 1.258 242 Q HN 0.753 nan 8.270 nan 0.000 0.443 243 P HA -0.026 nan 4.420 nan 0.000 0.265 243 P C -0.576 176.807 177.300 0.138 0.000 1.187 243 P CA 0.116 63.285 63.100 0.115 0.000 0.766 243 P CB 0.438 32.183 31.700 0.075 0.000 0.820 244 I N 2.676 123.344 120.570 0.163 0.000 2.662 244 I HA -0.030 4.139 4.170 -0.001 0.000 0.285 244 I C 0.388 176.549 176.117 0.073 0.000 1.161 244 I CA 0.474 61.867 61.300 0.156 0.000 1.415 244 I CB 0.021 38.110 38.000 0.149 0.000 1.385 244 I HN 0.087 nan 8.210 nan 0.000 0.552 245 V N 6.222 126.187 119.914 0.084 0.000 2.459 245 V HA 0.555 4.674 4.120 -0.001 0.000 0.295 245 V C -0.307 175.826 176.094 0.065 0.000 1.029 245 V CA -0.908 61.430 62.300 0.063 0.000 0.874 245 V CB 1.434 33.294 31.823 0.062 0.000 0.985 245 V HN 0.416 nan 8.190 nan 0.000 0.438 246 L N 6.024 127.285 121.223 0.063 0.000 2.287 246 L HA 0.514 4.854 4.340 -0.001 0.000 0.287 246 L C -2.047 174.886 176.870 0.106 0.000 1.022 246 L CA -1.804 53.092 54.840 0.093 0.000 0.814 246 L CB 1.752 43.866 42.059 0.092 0.000 1.217 246 L HN 0.477 nan 8.230 nan 0.000 0.420 247 P HA -0.025 nan 4.420 nan 0.000 0.261 247 P C -0.647 176.709 177.300 0.094 0.000 1.173 247 P CA 0.035 63.163 63.100 0.046 0.000 0.760 247 P CB 0.629 32.308 31.700 -0.035 0.000 0.783 248 E N 2.423 122.653 120.200 0.050 0.000 2.354 248 E HA 0.308 4.657 4.350 -0.001 0.000 0.269 248 E C 0.032 176.593 176.600 -0.065 0.000 1.036 248 E CA 0.136 56.574 56.400 0.064 0.000 0.876 248 E CB 0.634 30.363 29.700 0.047 0.000 1.009 248 E HN 0.280 nan 8.360 nan 0.000 0.416 249 K N 2.542 122.900 120.400 -0.070 0.000 2.619 249 K HA 0.029 4.348 4.320 -0.001 0.000 0.251 249 K C -0.279 176.253 176.600 -0.114 0.000 0.987 249 K CA -0.429 55.662 56.287 -0.327 0.000 0.844 249 K CB 1.370 33.203 32.500 -1.112 0.000 1.237 249 K HN 0.643 nan 8.250 nan 0.000 0.447 250 D N 1.147 121.496 120.400 -0.086 0.000 2.204 250 D HA -0.201 4.438 4.640 -0.001 0.000 0.189 250 D C 0.451 176.754 176.300 0.004 0.000 1.006 250 D CA 1.532 55.519 54.000 -0.021 0.000 0.855 250 D CB 0.117 40.890 40.800 -0.045 0.000 0.946 250 D HN 0.210 nan 8.370 nan 0.000 0.448 251 S N -1.601 114.014 115.700 -0.142 0.000 2.526 251 S HA 0.478 4.947 4.470 -0.001 0.000 0.293 251 S C -2.017 172.426 174.600 -0.262 0.000 1.092 251 S CA -0.883 57.272 58.200 -0.074 0.000 0.980 251 S CB 0.876 64.043 63.200 -0.055 0.000 1.048 251 S HN 0.309 nan 8.310 nan 0.000 0.483 252 W N 2.034 123.334 121.300 0.000 0.000 2.739 252 W HA 0.494 5.153 4.660 -0.002 0.000 0.331 252 W C 0.435 176.954 176.519 0.001 0.000 1.049 252 W CA -0.513 56.832 57.345 0.001 0.000 1.234 252 W CB 1.909 31.369 29.460 0.001 0.000 1.404 252 W HN 0.740 nan 8.180 nan 0.000 0.477 253 T N -1.710 112.978 114.554 0.224 0.000 2.937 253 T HA 0.407 4.756 4.350 -0.001 0.000 0.283 253 T C 0.602 175.401 174.700 0.165 0.000 1.012 253 T CA -0.678 61.507 62.100 0.141 0.000 0.997 253 T CB 1.298 70.209 68.868 0.071 0.000 1.136 253 T HN 0.173 nan 8.240 nan 0.000 0.551 254 V N 1.415 121.392 119.914 0.104 0.000 2.270 254 V HA -0.147 3.972 4.120 -0.001 0.000 0.245 254 V C 2.839 178.990 176.094 0.095 0.000 1.043 254 V CA 2.188 64.540 62.300 0.087 0.000 1.014 254 V CB -1.319 30.537 31.823 0.055 0.000 0.645 254 V HN 1.012 nan 8.190 nan 0.000 0.447 255 N N 0.175 118.923 118.700 0.079 0.000 2.064 255 N HA -0.313 4.427 4.740 -0.001 0.000 0.200 255 N C 1.535 177.115 175.510 0.117 0.000 1.028 255 N CA 2.143 55.239 53.050 0.077 0.000 0.880 255 N CB -0.178 38.341 38.487 0.052 0.000 1.062 255 N HN 0.494 nan 8.380 nan 0.000 0.454 256 D N 0.180 120.674 120.400 0.156 0.000 2.182 256 D HA -0.134 4.505 4.640 -0.001 0.000 0.201 256 D C 1.915 178.437 176.300 0.370 0.000 0.986 256 D CA 0.815 54.957 54.000 0.236 0.000 0.847 256 D CB -0.146 40.783 40.800 0.215 0.000 0.942 256 D HN 0.396 nan 8.370 nan 0.000 0.467 257 I N 1.009 121.750 120.570 0.286 0.000 2.277 257 I HA -0.194 3.975 4.170 -0.001 0.000 0.243 257 I C 2.529 178.700 176.117 0.091 0.000 1.094 257 I CA 0.829 62.214 61.300 0.142 0.000 1.393 257 I CB -0.126 37.893 38.000 0.031 0.000 1.078 257 I HN -0.094 nan 8.210 nan 0.000 0.417 258 Q N 0.338 120.193 119.800 0.090 0.000 2.045 258 Q HA -0.298 4.041 4.340 -0.001 0.000 0.206 258 Q C 2.244 178.306 176.000 0.104 0.000 0.991 258 Q CA 1.797 57.646 55.803 0.078 0.000 0.851 258 Q CB -0.342 28.439 28.738 0.071 0.000 0.911 258 Q HN 0.435 nan 8.270 nan 0.000 0.418 259 K N 0.240 120.715 120.400 0.126 0.000 2.044 259 K HA -0.210 4.109 4.320 -0.001 0.000 0.210 259 K C 2.094 178.787 176.600 0.154 0.000 1.049 259 K CA 1.265 57.640 56.287 0.147 0.000 0.927 259 K CB -0.270 32.309 32.500 0.132 0.000 0.713 259 K HN 0.081 nan 8.250 nan 0.000 0.443 260 L N 0.848 122.165 121.223 0.157 0.000 2.027 260 L HA -0.139 4.201 4.340 -0.001 0.000 0.206 260 L C 2.029 178.924 176.870 0.042 0.000 1.074 260 L CA 1.451 56.364 54.840 0.122 0.000 0.745 260 L CB -0.397 41.746 42.059 0.141 0.000 0.898 260 L HN -0.086 nan 8.230 nan 0.000 0.433 261 V N 0.135 120.064 119.914 0.024 0.000 2.392 261 V HA -0.237 3.882 4.120 -0.001 0.000 0.249 261 V C 2.580 178.667 176.094 -0.012 0.000 1.059 261 V CA 1.796 64.091 62.300 -0.008 0.000 1.051 261 V CB -1.639 30.181 31.823 -0.005 0.000 0.658 261 V HN 0.634 nan 8.190 nan 0.000 0.455 262 G N -0.905 107.917 108.800 0.038 0.000 2.404 262 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.215 262 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.215 262 G C 1.655 176.446 174.900 -0.182 0.000 1.174 262 G CA 0.603 45.727 45.100 0.041 0.000 0.780 262 G HN 0.343 nan 8.290 nan 0.000 0.537 263 K N 0.039 120.373 120.400 -0.109 0.000 2.209 263 K HA 0.088 4.407 4.320 -0.001 0.000 0.204 263 K C 2.404 178.915 176.600 -0.148 0.000 1.048 263 K CA 0.702 56.841 56.287 -0.247 0.000 0.940 263 K CB -0.200 32.323 32.500 0.039 0.000 0.729 263 K HN 0.361 nan 8.250 nan 0.000 0.451 264 L N -0.075 121.085 121.223 -0.104 0.000 2.253 264 L HA -0.062 4.277 4.340 -0.001 0.000 0.205 264 L C 2.107 178.892 176.870 -0.143 0.000 1.078 264 L CA 0.677 55.455 54.840 -0.104 0.000 0.805 264 L CB -0.305 41.703 42.059 -0.085 0.000 0.963 264 L HN 0.186 nan 8.230 nan 0.000 0.459 265 N N -0.237 118.377 118.700 -0.143 0.000 2.244 265 N HA -0.272 4.467 4.740 -0.001 0.000 0.183 265 N C 1.786 177.173 175.510 -0.205 0.000 1.016 265 N CA 1.200 54.163 53.050 -0.145 0.000 0.866 265 N CB -0.204 38.222 38.487 -0.101 0.000 0.980 265 N HN 0.366 nan 8.380 nan 0.000 0.430 266 W N 1.171 122.143 121.300 -0.546 0.000 2.380 266 W HA 0.067 4.726 4.660 -0.001 0.000 0.317 266 W C 2.284 178.591 176.519 -0.354 0.000 1.196 266 W CA 2.058 59.006 57.345 -0.662 0.000 1.307 266 W CB -0.871 27.699 29.460 -1.483 0.000 1.157 266 W HN 0.115 nan 8.180 nan 0.000 0.483 267 A N 0.578 123.029 122.820 -0.615 0.000 2.042 267 A HA -0.321 3.998 4.320 -0.001 0.000 0.222 267 A C 2.146 179.510 177.584 -0.367 0.000 1.167 267 A CA 2.978 54.625 52.037 -0.648 0.000 0.649 267 A CB -1.610 17.197 19.000 -0.321 0.000 0.809 267 A HN 0.521 nan 8.150 nan 0.000 0.457 268 S N -0.441 115.082 115.700 -0.295 0.000 2.368 268 S HA -0.239 4.230 4.470 -0.001 0.000 0.225 268 S C 1.747 176.232 174.600 -0.193 0.000 1.030 268 S CA 1.424 59.517 58.200 -0.177 0.000 0.999 268 S CB -0.579 62.532 63.200 -0.148 0.000 0.844 268 S HN 0.690 nan 8.310 nan 0.000 0.459 269 Q N 0.163 119.784 119.800 -0.299 0.000 2.515 269 Q HA 0.234 4.574 4.340 -0.001 0.000 0.212 269 Q C 1.323 177.172 176.000 -0.252 0.000 0.970 269 Q CA 0.689 56.333 55.803 -0.265 0.000 0.941 269 Q CB -0.212 28.342 28.738 -0.308 0.000 0.998 269 Q HN 0.741 nan 8.270 nan 0.000 0.518 270 I N -2.465 117.950 120.570 -0.257 0.000 3.673 270 I HA 0.021 4.190 4.170 -0.001 0.000 0.281 270 I C -0.138 175.839 176.117 -0.234 0.000 1.182 270 I CA -0.101 61.064 61.300 -0.224 0.000 1.391 270 I CB 0.388 38.241 38.000 -0.246 0.000 1.383 270 I HN -0.059 nan 8.210 nan 0.000 0.456 271 Y N 3.949 124.135 120.300 -0.191 0.000 2.383 271 Y HA 0.325 4.874 4.550 -0.001 0.000 0.344 271 Y C -2.325 173.520 175.900 -0.091 0.000 0.986 271 Y CA -3.002 55.030 58.100 -0.114 0.000 1.175 271 Y CB 0.007 38.402 38.460 -0.109 0.000 1.152 271 Y HN -0.074 nan 8.280 nan 0.000 0.511 272 P HA 0.295 nan 4.420 nan 0.000 0.282 272 P C 0.694 178.036 177.300 0.070 0.000 1.274 272 P CA 0.149 63.273 63.100 0.039 0.000 0.770 272 P CB 1.180 32.901 31.700 0.034 0.000 0.867 273 G N 3.031 111.852 108.800 0.036 0.000 2.318 273 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.172 273 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.172 273 G C -0.025 174.876 174.900 0.002 0.000 1.002 273 G CA -0.540 44.575 45.100 0.026 0.000 0.697 273 G HN 0.397 nan 8.290 nan 0.000 0.483 274 I N 0.844 121.408 120.570 -0.009 0.000 2.696 274 I HA 0.566 4.735 4.170 -0.001 0.000 0.284 274 I C 0.434 176.522 176.117 -0.047 0.000 1.129 274 I CA 0.115 61.389 61.300 -0.043 0.000 1.410 274 I CB 1.278 39.234 38.000 -0.073 0.000 1.399 274 I HN 0.122 nan 8.210 nan 0.000 0.579 275 K N 3.410 123.778 120.400 -0.053 0.000 2.464 275 K HA 0.539 4.858 4.320 -0.001 0.000 0.253 275 K C -0.281 176.282 176.600 -0.062 0.000 0.933 275 K CA -0.499 55.756 56.287 -0.052 0.000 0.801 275 K CB 2.056 34.531 32.500 -0.042 0.000 1.271 275 K HN 0.270 nan 8.250 nan 0.000 0.430 276 V N 3.044 122.921 119.914 -0.061 0.000 3.473 276 V HA 0.144 4.263 4.120 -0.001 0.000 0.253 276 V C 1.910 177.967 176.094 -0.062 0.000 1.340 276 V CA 0.308 62.569 62.300 -0.066 0.000 1.103 276 V CB -0.060 31.725 31.823 -0.063 0.000 0.881 276 V HN 0.835 nan 8.190 nan 0.000 0.451 277 R N 0.725 121.194 120.500 -0.052 0.000 2.327 277 R HA -0.364 3.976 4.340 -0.001 0.000 0.239 277 R C 2.379 178.647 176.300 -0.052 0.000 1.085 277 R CA 2.885 58.958 56.100 -0.046 0.000 0.890 277 R CB -0.293 29.983 30.300 -0.040 0.000 0.983 277 R HN 0.462 nan 8.270 nan 0.000 0.419 278 Q N -0.455 119.309 119.800 -0.060 0.000 2.096 278 Q HA -0.169 4.170 4.340 -0.001 0.000 0.204 278 Q C 2.192 178.142 176.000 -0.082 0.000 0.982 278 Q CA 1.423 57.186 55.803 -0.067 0.000 0.850 278 Q CB -0.252 28.443 28.738 -0.073 0.000 0.901 278 Q HN 0.325 nan 8.270 nan 0.000 0.422 279 L N -0.250 120.914 121.223 -0.097 0.000 2.109 279 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 279 L C 2.572 179.394 176.870 -0.079 0.000 1.086 279 L CA 1.092 55.862 54.840 -0.116 0.000 0.760 279 L CB -1.223 40.751 42.059 -0.142 0.000 0.910 279 L HN 0.196 nan 8.230 nan 0.000 0.437 280 C N -0.398 118.865 119.300 -0.060 0.000 2.411 280 C HA -0.176 4.283 4.460 -0.001 0.000 0.279 280 C C 2.687 177.654 174.990 -0.038 0.000 1.288 280 C CA 0.442 59.435 59.018 -0.042 0.000 1.764 280 C CB -0.825 26.894 27.740 -0.035 0.000 1.974 280 C HN 0.509 nan 8.230 nan 0.000 0.498 281 K N 0.650 121.024 120.400 -0.044 0.000 2.020 281 K HA -0.190 4.130 4.320 -0.001 0.000 0.212 281 K C 1.716 178.293 176.600 -0.039 0.000 1.050 281 K CA 1.300 57.564 56.287 -0.038 0.000 0.929 281 K CB -0.475 32.001 32.500 -0.041 0.000 0.714 281 K HN 0.236 nan 8.250 nan 0.000 0.443 282 L N 0.986 122.176 121.223 -0.054 0.000 2.089 282 L HA -0.170 4.169 4.340 -0.001 0.000 0.213 282 L C 1.077 177.927 176.870 -0.033 0.000 1.079 282 L CA 1.501 56.308 54.840 -0.054 0.000 0.758 282 L CB -0.674 41.332 42.059 -0.089 0.000 0.891 282 L HN 0.158 nan 8.230 nan 0.000 0.433 283 L N 0.367 121.574 121.223 -0.028 0.000 2.389 283 L HA 0.132 4.471 4.340 -0.001 0.000 0.265 283 L C 1.553 178.417 176.870 -0.010 0.000 1.167 283 L CA -0.201 54.632 54.840 -0.012 0.000 1.045 283 L CB 0.076 42.130 42.059 -0.007 0.000 1.351 283 L HN 0.252 nan 8.230 nan 0.000 0.419 284 R N 0.822 121.318 120.500 -0.008 0.000 2.052 284 R HA 0.199 4.538 4.340 -0.001 0.000 0.224 284 R C 1.190 177.488 176.300 -0.003 0.000 1.149 284 R CA 0.647 56.742 56.100 -0.007 0.000 0.962 284 R CB -0.377 29.919 30.300 -0.008 0.000 0.856 284 R HN 0.435 nan 8.270 nan 0.000 0.433 285 G N -0.072 108.728 108.800 -0.000 0.000 3.019 285 G HA2 0.286 4.246 3.960 -0.001 0.000 0.152 285 G HA3 0.286 4.246 3.960 -0.001 0.000 0.152 285 G C -0.949 173.954 174.900 0.004 0.000 1.320 285 G CA -0.545 44.556 45.100 0.002 0.000 1.013 285 G HN 0.142 nan 8.290 nan 0.000 0.593 286 T N 1.647 116.204 114.554 0.005 0.000 3.042 286 T HA 0.409 4.758 4.350 -0.001 0.000 0.356 286 T C -0.124 174.581 174.700 0.009 0.000 1.233 286 T CA -0.427 61.677 62.100 0.007 0.000 1.038 286 T CB 0.150 69.022 68.868 0.006 0.000 1.089 286 T HN 0.501 nan 8.240 nan 0.000 0.531 287 K N 0.922 121.328 120.400 0.011 0.000 2.306 287 K HA 0.879 5.198 4.320 -0.001 0.000 0.236 287 K C -0.370 176.240 176.600 0.015 0.000 1.013 287 K CA -1.187 55.108 56.287 0.013 0.000 0.857 287 K CB 1.576 34.085 32.500 0.014 0.000 1.214 287 K HN 0.325 nan 8.250 nan 0.000 0.449 288 A N 1.364 124.193 122.820 0.016 0.000 2.407 288 A HA 0.219 4.538 4.320 -0.001 0.000 0.248 288 A C 1.051 178.648 177.584 0.022 0.000 1.082 288 A CA -0.578 51.469 52.037 0.017 0.000 0.785 288 A CB -0.082 18.927 19.000 0.014 0.000 1.020 288 A HN 0.787 nan 8.150 nan 0.000 0.489 289 L N 1.610 122.846 121.223 0.022 0.000 2.131 289 L HA -0.095 4.244 4.340 -0.001 0.000 0.206 289 L C 2.875 179.764 176.870 0.030 0.000 1.087 289 L CA 1.771 56.628 54.840 0.028 0.000 0.767 289 L CB -0.442 41.631 42.059 0.024 0.000 0.917 289 L HN 0.989 nan 8.230 nan 0.000 0.441 290 T N -1.053 113.514 114.554 0.022 0.000 2.833 290 T HA -0.217 4.132 4.350 -0.001 0.000 0.269 290 T C 0.933 175.648 174.700 0.024 0.000 1.054 290 T CA 0.438 62.549 62.100 0.019 0.000 1.135 290 T CB -0.244 68.630 68.868 0.011 0.000 0.869 290 T HN 0.244 nan 8.240 nan 0.000 0.466 291 E N 1.770 121.986 120.200 0.026 0.000 2.493 291 E HA 0.109 4.458 4.350 -0.001 0.000 0.255 291 E C -0.091 176.536 176.600 0.044 0.000 0.999 291 E CA -0.265 56.153 56.400 0.030 0.000 0.934 291 E CB 0.668 30.384 29.700 0.026 0.000 0.940 291 E HN 0.343 nan 8.360 nan 0.000 0.473 292 V N 5.640 125.581 119.914 0.046 0.000 2.881 292 V HA 0.416 4.536 4.120 -0.001 0.000 0.303 292 V C -0.256 175.878 176.094 0.067 0.000 1.070 292 V CA -0.161 62.180 62.300 0.067 0.000 1.074 292 V CB 1.144 33.003 31.823 0.060 0.000 1.012 292 V HN 0.652 nan 8.190 nan 0.000 0.482 293 I N 6.501 127.125 120.570 0.091 0.000 2.680 293 I HA 0.663 4.833 4.170 -0.001 0.000 0.291 293 I C -2.757 173.402 176.117 0.070 0.000 1.244 293 I CA -1.622 59.716 61.300 0.063 0.000 1.042 293 I CB 2.621 40.648 38.000 0.046 0.000 1.277 293 I HN 0.674 nan 8.210 nan 0.000 0.423 294 P HA 0.350 nan 4.420 nan 0.000 0.292 294 P C -0.833 176.463 177.300 -0.007 0.000 1.287 294 P CA -0.544 62.581 63.100 0.042 0.000 0.800 294 P CB 1.076 32.795 31.700 0.032 0.000 0.945 295 L N 0.951 122.164 121.223 -0.017 0.000 2.706 295 L HA 0.079 4.418 4.340 -0.001 0.000 0.282 295 L C 0.456 177.284 176.870 -0.070 0.000 1.219 295 L CA 0.280 55.060 54.840 -0.100 0.000 0.935 295 L CB -1.343 40.678 42.059 -0.063 0.000 1.204 295 L HN 0.237 nan 8.230 nan 0.000 0.491 296 T N 2.063 116.561 114.554 -0.093 0.000 2.828 296 T HA 0.086 4.435 4.350 -0.001 0.000 0.290 296 T C 1.229 175.895 174.700 -0.056 0.000 1.019 296 T CA -0.349 61.712 62.100 -0.065 0.000 1.031 296 T CB 1.103 69.930 68.868 -0.069 0.000 1.001 296 T HN 0.758 nan 8.240 nan 0.000 0.531 297 E N 0.913 121.089 120.200 -0.039 0.000 2.021 297 E HA -0.230 4.119 4.350 -0.001 0.000 0.200 297 E C 2.051 178.628 176.600 -0.038 0.000 1.015 297 E CA 1.526 57.907 56.400 -0.031 0.000 0.824 297 E CB -0.019 29.667 29.700 -0.024 0.000 0.762 297 E HN 0.715 nan 8.360 nan 0.000 0.454 298 E N 0.152 120.326 120.200 -0.043 0.000 2.076 298 E HA -0.111 4.238 4.350 -0.001 0.000 0.190 298 E C 2.028 178.590 176.600 -0.063 0.000 0.979 298 E CA 0.714 57.087 56.400 -0.046 0.000 0.807 298 E CB -0.035 29.640 29.700 -0.041 0.000 0.761 298 E HN 0.243 nan 8.360 nan 0.000 0.454 299 A N 1.577 124.348 122.820 -0.081 0.000 1.884 299 A HA -0.289 4.030 4.320 -0.001 0.000 0.219 299 A C 2.047 179.553 177.584 -0.130 0.000 1.197 299 A CA 1.876 53.841 52.037 -0.120 0.000 0.637 299 A CB -0.692 18.216 19.000 -0.154 0.000 0.827 299 A HN 0.279 nan 8.150 nan 0.000 0.450 300 E N -0.684 119.450 120.200 -0.111 0.000 2.085 300 E HA -0.183 4.166 4.350 -0.001 0.000 0.194 300 E C 2.017 178.584 176.600 -0.054 0.000 0.994 300 E CA 0.962 57.312 56.400 -0.082 0.000 0.801 300 E CB -0.340 29.331 29.700 -0.047 0.000 0.743 300 E HN 0.467 nan 8.360 nan 0.000 0.453 301 L N 1.514 122.708 121.223 -0.047 0.000 1.989 301 L HA -0.230 4.109 4.340 -0.001 0.000 0.211 301 L C 2.354 179.201 176.870 -0.039 0.000 1.071 301 L CA 1.853 56.672 54.840 -0.035 0.000 0.749 301 L CB -1.046 40.994 42.059 -0.032 0.000 0.890 301 L HN 0.198 nan 8.230 nan 0.000 0.431 302 E N -0.418 119.750 120.200 -0.052 0.000 2.065 302 E HA -0.287 4.062 4.350 -0.001 0.000 0.201 302 E C 2.442 179.008 176.600 -0.056 0.000 1.016 302 E CA 1.771 58.138 56.400 -0.056 0.000 0.818 302 E CB -0.200 29.458 29.700 -0.071 0.000 0.749 302 E HN 0.436 nan 8.360 nan 0.000 0.453 303 L N 0.145 121.327 121.223 -0.068 0.000 1.991 303 L HA -0.310 4.029 4.340 -0.001 0.000 0.221 303 L C 2.524 179.379 176.870 -0.025 0.000 1.079 303 L CA 1.820 56.627 54.840 -0.054 0.000 0.778 303 L CB -0.392 41.631 42.059 -0.059 0.000 0.893 303 L HN 0.279 nan 8.230 nan 0.000 0.437 304 A N -1.204 121.606 122.820 -0.016 0.000 1.969 304 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 304 A C 2.074 179.651 177.584 -0.012 0.000 1.169 304 A CA 1.536 53.570 52.037 -0.004 0.000 0.635 304 A CB -0.419 18.582 19.000 0.002 0.000 0.810 304 A HN 0.528 nan 8.150 nan 0.000 0.445 305 E N 0.058 120.246 120.200 -0.020 0.000 2.106 305 E HA -0.151 4.198 4.350 -0.001 0.000 0.192 305 E C 1.622 178.206 176.600 -0.027 0.000 0.984 305 E CA 1.033 57.421 56.400 -0.021 0.000 0.806 305 E CB -0.141 29.546 29.700 -0.023 0.000 0.750 305 E HN 0.567 nan 8.360 nan 0.000 0.458 306 N N 0.790 119.466 118.700 -0.040 0.000 2.142 306 N HA -0.115 4.624 4.740 -0.001 0.000 0.186 306 N C 1.755 177.227 175.510 -0.063 0.000 1.023 306 N CA 0.744 53.758 53.050 -0.061 0.000 0.852 306 N CB -0.212 38.231 38.487 -0.073 0.000 0.998 306 N HN 0.102 nan 8.380 nan 0.000 0.424 307 R N 1.244 121.721 120.500 -0.037 0.000 2.096 307 R HA -0.117 4.222 4.340 -0.001 0.000 0.240 307 R C 1.957 178.243 176.300 -0.023 0.000 1.139 307 R CA 1.419 57.504 56.100 -0.025 0.000 0.952 307 R CB -0.161 30.140 30.300 0.002 0.000 0.854 307 R HN 0.367 nan 8.270 nan 0.000 0.436 308 E N 0.044 120.237 120.200 -0.012 0.000 2.130 308 E HA -0.235 4.114 4.350 -0.001 0.000 0.196 308 E C 1.926 178.527 176.600 0.002 0.000 0.998 308 E CA 1.618 58.018 56.400 -0.001 0.000 0.806 308 E CB -0.137 29.563 29.700 0.001 0.000 0.738 308 E HN 0.373 nan 8.360 nan 0.000 0.459 309 I N 0.404 120.965 120.570 -0.015 0.000 2.233 309 I HA -0.247 3.923 4.170 -0.001 0.000 0.243 309 I C 2.132 178.256 176.117 0.012 0.000 1.093 309 I CA 0.865 62.175 61.300 0.016 0.000 1.380 309 I CB -0.166 37.843 38.000 0.014 0.000 1.067 309 I HN 0.069 nan 8.210 nan 0.000 0.413 310 L N 0.479 121.617 121.223 -0.142 0.000 2.265 310 L HA -0.163 4.176 4.340 -0.001 0.000 0.215 310 L C 2.455 179.313 176.870 -0.020 0.000 1.117 310 L CA 1.138 55.804 54.840 -0.289 0.000 0.782 310 L CB -0.571 41.297 42.059 -0.319 0.000 0.914 310 L HN 0.204 nan 8.230 nan 0.000 0.441 311 K N 0.088 120.503 120.400 0.026 0.000 2.007 311 K HA -0.078 4.242 4.320 -0.001 0.000 0.206 311 K C 0.799 177.457 176.600 0.097 0.000 1.047 311 K CA 0.490 56.813 56.287 0.060 0.000 0.937 311 K CB -0.030 32.494 32.500 0.041 0.000 0.718 311 K HN 0.068 nan 8.250 nan 0.000 0.438 312 E N 2.026 122.286 120.200 0.100 0.000 2.413 312 E HA 0.013 4.362 4.350 -0.001 0.000 0.263 312 E C -2.263 174.439 176.600 0.169 0.000 1.015 312 E CA -1.628 54.838 56.400 0.109 0.000 0.916 312 E CB 0.495 30.247 29.700 0.086 0.000 0.947 312 E HN 0.018 nan 8.360 nan 0.000 0.440 313 P HA -0.035 nan 4.420 nan 0.000 0.274 313 P C -0.680 176.627 177.300 0.012 0.000 1.264 313 P CA -0.280 62.872 63.100 0.087 0.000 0.795 313 P CB 0.360 32.084 31.700 0.039 0.000 1.064 314 V N 0.524 120.338 119.914 -0.168 0.000 2.521 314 V HA 0.013 4.132 4.120 -0.001 0.000 0.286 314 V C 0.860 176.873 176.094 -0.136 0.000 1.034 314 V CA 0.027 62.121 62.300 -0.343 0.000 1.045 314 V CB -1.077 30.450 31.823 -0.493 0.000 0.974 314 V HN 0.579 nan 8.190 nan 0.000 0.480 315 H N 3.290 122.255 119.070 -0.174 0.000 2.690 315 H HA 0.541 5.096 4.556 -0.002 0.000 0.314 315 H C 0.855 176.113 175.328 -0.117 0.000 1.069 315 H CA 0.307 56.289 56.048 -0.110 0.000 1.436 315 H CB 0.804 30.544 29.762 -0.036 0.000 1.462 315 H HN 0.910 nan 8.280 nan 0.000 0.511 316 G N 3.124 111.735 108.800 -0.316 0.000 2.255 316 G HA2 -0.181 3.778 3.960 -0.001 0.000 0.196 316 G HA3 -0.181 3.778 3.960 -0.001 0.000 0.196 316 G C -0.473 174.343 174.900 -0.140 0.000 0.998 316 G CA -0.008 44.932 45.100 -0.265 0.000 0.656 316 G HN 0.915 nan 8.290 nan 0.000 0.490 317 V N -1.197 118.532 119.914 -0.307 0.000 2.370 317 V HA 0.887 5.006 4.120 -0.001 0.000 0.283 317 V C -0.511 175.353 176.094 -0.383 0.000 1.023 317 V CA -1.469 60.699 62.300 -0.220 0.000 0.857 317 V CB 0.871 32.588 31.823 -0.176 0.000 0.985 317 V HN 0.283 nan 8.190 nan 0.000 0.443 318 Y N 2.615 122.927 120.300 0.020 0.000 2.524 318 Y HA 0.503 5.052 4.550 -0.002 0.000 0.347 318 Y C -0.511 175.428 175.900 0.066 0.000 1.005 318 Y CA -1.021 57.119 58.100 0.067 0.000 1.025 318 Y CB 2.202 40.689 38.460 0.044 0.000 1.275 318 Y HN 0.763 nan 8.280 nan 0.000 0.460 319 Y N 3.207 123.595 120.300 0.148 0.000 2.544 319 Y HA 0.158 4.707 4.550 -0.002 0.000 0.330 319 Y C -0.306 175.603 175.900 0.015 0.000 1.136 319 Y CA -0.405 57.696 58.100 0.002 0.000 1.417 319 Y CB 0.329 38.825 38.460 0.061 0.000 1.229 319 Y HN 0.525 nan 8.280 nan 0.000 0.532 320 D N 8.616 128.642 120.400 -0.622 0.000 2.349 320 D HA 0.306 4.945 4.640 -0.001 0.000 0.232 320 D C -2.311 173.407 176.300 -0.971 0.000 1.071 320 D CA -2.695 50.965 54.000 -0.567 0.000 0.832 320 D CB 2.024 42.651 40.800 -0.287 0.000 1.086 320 D HN 0.303 nan 8.370 nan 0.000 0.504 321 P HA -0.065 nan 4.420 nan 0.000 0.228 321 P C 0.990 178.128 177.300 -0.270 0.000 1.151 321 P CA 0.767 63.522 63.100 -0.575 0.000 0.770 321 P CB 0.237 31.849 31.700 -0.146 0.000 0.786 322 S N -2.546 113.004 115.700 -0.250 0.000 2.517 322 S HA 0.136 4.605 4.470 -0.001 0.000 0.214 322 S C 0.804 175.326 174.600 -0.131 0.000 0.991 322 S CA -0.099 58.015 58.200 -0.143 0.000 0.906 322 S CB -0.298 62.833 63.200 -0.115 0.000 0.789 322 S HN 0.008 nan 8.310 nan 0.000 0.513 323 K N 1.802 122.094 120.400 -0.179 0.000 2.110 323 K HA 0.362 4.681 4.320 -0.001 0.000 0.263 323 K C -1.086 175.434 176.600 -0.132 0.000 0.975 323 K CA -0.781 55.422 56.287 -0.139 0.000 0.895 323 K CB 0.575 32.990 32.500 -0.141 0.000 1.060 323 K HN 0.175 nan 8.250 nan 0.000 0.448 324 D N 1.846 122.187 120.400 -0.098 0.000 2.414 324 D HA 0.055 4.694 4.640 -0.001 0.000 0.242 324 D C -0.068 176.134 176.300 -0.163 0.000 1.129 324 D CA 0.203 54.143 54.000 -0.099 0.000 0.885 324 D CB 0.586 41.334 40.800 -0.087 0.000 1.198 324 D HN 0.194 nan 8.370 nan 0.000 0.437 325 L N 2.335 123.440 121.223 -0.197 0.000 2.312 325 L HA 0.416 4.755 4.340 -0.001 0.000 0.281 325 L C 0.188 176.823 176.870 -0.391 0.000 1.070 325 L CA -0.767 53.879 54.840 -0.323 0.000 0.805 325 L CB 1.051 42.895 42.059 -0.360 0.000 1.174 325 L HN 0.300 nan 8.230 nan 0.000 0.434 326 I N 2.815 123.052 120.570 -0.555 0.000 2.646 326 I HA 0.765 4.934 4.170 -0.001 0.000 0.299 326 I C -0.772 174.859 176.117 -0.811 0.000 1.036 326 I CA -0.187 60.720 61.300 -0.656 0.000 1.074 326 I CB 1.980 39.636 38.000 -0.574 0.000 1.258 326 I HN 0.576 nan 8.210 nan 0.000 0.430 327 A N 5.945 128.338 122.820 -0.711 0.000 2.353 327 A HA 0.673 4.992 4.320 -0.001 0.000 0.299 327 A C -0.921 176.469 177.584 -0.324 0.000 1.089 327 A CA -0.525 51.136 52.037 -0.626 0.000 0.736 327 A CB 0.751 19.066 19.000 -1.142 0.000 1.195 327 A HN 0.753 nan 8.150 nan 0.000 0.447 328 E N 1.565 121.706 120.200 -0.097 0.000 2.202 328 E HA 0.652 5.001 4.350 -0.001 0.000 0.272 328 E C -1.071 175.597 176.600 0.114 0.000 0.951 328 E CA -0.495 55.929 56.400 0.040 0.000 0.813 328 E CB 1.951 31.711 29.700 0.101 0.000 1.151 328 E HN 0.637 nan 8.360 nan 0.000 0.398 329 I N 2.188 122.848 120.570 0.149 0.000 2.545 329 I HA 0.236 4.405 4.170 -0.001 0.000 0.292 329 I C -0.964 175.286 176.117 0.222 0.000 1.040 329 I CA -0.893 60.540 61.300 0.222 0.000 1.068 329 I CB 2.010 40.145 38.000 0.225 0.000 1.251 329 I HN 0.343 nan 8.210 nan 0.000 0.424 330 Q N 4.350 124.296 119.800 0.244 0.000 2.340 330 Q HA 0.379 4.718 4.340 -0.001 0.000 0.268 330 Q C -0.751 175.306 176.000 0.095 0.000 1.031 330 Q CA -0.794 55.104 55.803 0.159 0.000 0.804 330 Q CB 2.518 31.311 28.738 0.091 0.000 1.286 330 Q HN 0.336 nan 8.270 nan 0.000 0.448 331 K N 1.870 122.220 120.400 -0.083 0.000 2.378 331 K HA 0.037 4.356 4.320 -0.001 0.000 0.288 331 K C 0.099 176.426 176.600 -0.455 0.000 1.057 331 K CA 0.061 55.968 56.287 -0.634 0.000 0.971 331 K CB 0.609 32.810 32.500 -0.498 0.000 0.975 331 K HN 0.526 nan 8.250 nan 0.000 0.475 332 Q N 2.417 121.900 119.800 -0.528 0.000 2.319 332 Q HA 0.140 4.479 4.340 -0.001 0.000 0.202 332 Q C 0.267 176.103 176.000 -0.274 0.000 0.896 332 Q CA 0.525 56.157 55.803 -0.286 0.000 0.942 332 Q CB 0.783 29.419 28.738 -0.170 0.000 1.083 332 Q HN 1.006 nan 8.270 nan 0.000 0.510 333 G N 1.303 109.878 108.800 -0.374 0.000 2.716 333 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.686 333 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.686 333 G C -0.578 174.195 174.900 -0.211 0.000 1.337 333 G CA -0.233 44.715 45.100 -0.253 0.000 0.829 333 G HN 0.301 nan 8.290 nan 0.000 0.599 334 Q N -1.398 118.319 119.800 -0.139 0.000 2.468 334 Q HA -0.030 4.310 4.340 -0.001 0.000 0.289 334 Q C 1.603 177.559 176.000 -0.073 0.000 1.299 334 Q CA 2.257 58.009 55.803 -0.084 0.000 0.838 334 Q CB -1.604 27.093 28.738 -0.069 0.000 1.195 334 Q HN 2.833 nan 8.270 nan 0.000 0.456 335 G N -1.222 107.538 108.800 -0.066 0.000 2.143 335 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.248 335 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.248 335 G C -0.172 174.778 174.900 0.084 0.000 0.991 335 G CA 0.401 45.538 45.100 0.062 0.000 0.689 335 G HN 0.289 nan 8.290 nan 0.000 0.522 336 Q N -1.291 118.416 119.800 -0.154 0.000 2.342 336 Q HA 0.717 5.056 4.340 -0.001 0.000 0.267 336 Q C -0.763 174.988 176.000 -0.414 0.000 1.038 336 Q CA -0.349 55.400 55.803 -0.091 0.000 0.832 336 Q CB 1.832 30.511 28.738 -0.098 0.000 1.323 336 Q HN 0.383 nan 8.270 nan 0.000 0.448 337 W N 0.238 121.614 121.300 0.126 0.000 3.107 337 W HA 0.530 5.189 4.660 -0.001 0.000 0.331 337 W C -0.383 176.242 176.519 0.177 0.000 1.204 337 W CA -0.548 56.895 57.345 0.163 0.000 1.184 337 W CB 1.438 31.034 29.460 0.227 0.000 1.421 337 W HN 0.476 nan 8.180 nan 0.000 0.544 338 T N -0.482 114.275 114.554 0.338 0.000 2.907 338 T HA 0.847 5.196 4.350 -0.001 0.000 0.292 338 T C -1.289 173.539 174.700 0.213 0.000 1.043 338 T CA -0.861 61.347 62.100 0.180 0.000 1.003 338 T CB 2.046 70.944 68.868 0.050 0.000 1.084 338 T HN 0.566 nan 8.240 nan 0.000 0.483 339 Y N -0.716 119.565 120.300 -0.032 0.000 2.581 339 Y HA 0.784 5.333 4.550 -0.002 0.000 0.337 339 Y C -1.687 174.130 175.900 -0.137 0.000 1.108 339 Y CA -1.365 56.703 58.100 -0.054 0.000 1.033 339 Y CB 1.547 40.027 38.460 0.033 0.000 1.318 339 Y HN 0.620 nan 8.280 nan 0.000 0.459 340 Q N 2.884 122.732 119.800 0.080 0.000 2.331 340 Q HA 0.671 5.011 4.340 -0.001 0.000 0.272 340 Q C -1.497 174.553 176.000 0.084 0.000 1.062 340 Q CA -0.576 55.238 55.803 0.019 0.000 0.806 340 Q CB 3.308 32.008 28.738 -0.063 0.000 1.312 340 Q HN 0.746 nan 8.270 nan 0.000 0.431 341 I N 3.256 123.870 120.570 0.072 0.000 2.378 341 I HA 0.612 4.781 4.170 -0.001 0.000 0.291 341 I C -1.070 175.016 176.117 -0.053 0.000 0.992 341 I CA -1.083 60.158 61.300 -0.099 0.000 1.154 341 I CB 0.742 38.725 38.000 -0.028 0.000 1.315 341 I HN 0.656 nan 8.210 nan 0.000 0.448 342 Y N 2.842 123.026 120.300 -0.192 0.000 2.656 342 Y HA 0.456 5.005 4.550 -0.001 0.000 0.334 342 Y C -0.262 175.529 175.900 -0.183 0.000 1.179 342 Y CA -0.931 57.068 58.100 -0.169 0.000 1.050 342 Y CB 1.098 39.486 38.460 -0.120 0.000 1.308 342 Y HN 0.439 nan 8.280 nan 0.000 0.456 343 Q N 0.058 119.876 119.800 0.031 0.000 2.388 343 Q HA 0.212 4.551 4.340 -0.001 0.000 0.204 343 Q C -0.453 175.638 176.000 0.152 0.000 0.946 343 Q CA 0.281 56.066 55.803 -0.029 0.000 0.880 343 Q CB 0.591 29.268 28.738 -0.101 0.000 0.997 343 Q HN 0.612 nan 8.270 nan 0.000 0.552 344 E N 1.740 122.042 120.200 0.170 0.000 2.216 344 E HA 0.286 4.635 4.350 -0.001 0.000 0.279 344 E C -2.490 174.193 176.600 0.137 0.000 0.997 344 E CA -2.183 54.307 56.400 0.150 0.000 0.817 344 E CB 1.283 31.016 29.700 0.055 0.000 1.096 344 E HN -0.004 nan 8.360 nan 0.000 0.393 345 P HA -0.082 nan 4.420 nan 0.000 0.262 345 P C -0.236 177.076 177.300 0.021 0.000 1.182 345 P CA 0.505 63.508 63.100 -0.161 0.000 0.761 345 P CB 0.087 31.913 31.700 0.210 0.000 0.795 346 F N 0.219 119.832 119.950 -0.563 0.000 2.594 346 F HA -0.284 4.242 4.527 -0.001 0.000 0.577 346 F C 1.088 176.773 175.800 -0.192 0.000 0.509 346 F CA 1.239 59.088 58.000 -0.251 0.000 0.935 346 F CB -1.683 37.253 39.000 -0.107 0.000 1.720 346 F HN 0.318 nan 8.300 nan 0.000 0.260 347 K N 2.779 123.148 120.400 -0.052 0.000 2.307 347 K HA 0.043 4.362 4.320 -0.001 0.000 0.219 347 K C -0.130 176.454 176.600 -0.027 0.000 1.220 347 K CA 0.168 56.419 56.287 -0.060 0.000 1.208 347 K CB -1.172 31.306 32.500 -0.037 0.000 1.270 347 K HN 0.301 nan 8.250 nan 0.000 0.225 348 N N 1.361 120.045 118.700 -0.028 0.000 2.412 348 N HA -0.045 4.694 4.740 -0.001 0.000 0.254 348 N C 1.216 176.740 175.510 0.023 0.000 1.232 348 N CA 0.110 53.184 53.050 0.041 0.000 0.880 348 N CB 0.699 39.222 38.487 0.060 0.000 1.076 348 N HN 0.281 nan 8.380 nan 0.000 0.458 349 L N 0.583 121.843 121.223 0.062 0.000 2.515 349 L HA 0.188 4.527 4.340 -0.001 0.000 0.223 349 L C 0.567 177.562 176.870 0.209 0.000 1.079 349 L CA 0.392 55.294 54.840 0.104 0.000 0.857 349 L CB 0.136 42.229 42.059 0.056 0.000 1.050 349 L HN 0.492 nan 8.230 nan 0.000 0.476 350 K N 0.073 120.587 120.400 0.189 0.000 2.557 350 K HA 0.362 4.681 4.320 -0.001 0.000 0.261 350 K C -0.963 175.681 176.600 0.072 0.000 0.932 350 K CA -0.416 55.972 56.287 0.168 0.000 0.829 350 K CB 1.761 34.423 32.500 0.270 0.000 1.358 350 K HN -0.051 nan 8.250 nan 0.000 0.430 351 T N -0.211 114.325 114.554 -0.030 0.000 2.907 351 T HA 0.931 5.280 4.350 -0.001 0.000 0.292 351 T C -0.007 174.442 174.700 -0.419 0.000 1.043 351 T CA -0.360 61.613 62.100 -0.211 0.000 1.003 351 T CB 1.886 70.694 68.868 -0.101 0.000 1.084 351 T HN 0.764 nan 8.240 nan 0.000 0.483 352 G N 0.396 108.641 108.800 -0.924 0.000 2.634 352 G HA2 0.667 4.626 3.960 -0.001 0.000 0.309 352 G HA3 0.667 4.626 3.960 -0.001 0.000 0.309 352 G C -1.970 172.484 174.900 -0.743 0.000 1.299 352 G CA -0.969 43.535 45.100 -0.994 0.000 0.798 352 G HN 0.859 nan 8.290 nan 0.000 0.490 353 K N -1.287 118.985 120.400 -0.213 0.000 2.532 353 K HA 0.615 4.934 4.320 -0.001 0.000 0.265 353 K C -2.393 174.483 176.600 0.460 0.000 0.948 353 K CA -0.869 55.512 56.287 0.157 0.000 0.842 353 K CB 2.763 35.318 32.500 0.093 0.000 1.392 353 K HN 0.659 nan 8.250 nan 0.000 0.436 354 Y N 1.057 121.548 120.300 0.318 0.000 2.470 354 Y HA 0.662 5.211 4.550 -0.002 0.000 0.341 354 Y C -1.753 174.318 175.900 0.285 0.000 1.021 354 Y CA -0.255 58.010 58.100 0.275 0.000 1.025 354 Y CB 2.112 40.711 38.460 0.233 0.000 1.266 354 Y HN 0.790 nan 8.280 nan 0.000 0.448 363 N N 0.586 119.240 118.700 -0.077 0.000 2.292 363 N HA 0.527 5.266 4.740 -0.001 0.000 0.303 363 N C 0.036 175.521 175.510 -0.041 0.000 1.140 363 N CA -0.585 52.424 53.050 -0.068 0.000 0.788 363 N CB 1.435 39.845 38.487 -0.128 0.000 1.361 363 N HN -0.233 nan 8.380 nan 0.000 0.489 364 D N 0.530 120.965 120.400 0.057 0.000 2.157 364 D HA -0.176 4.463 4.640 -0.001 0.000 0.191 364 D C 1.626 177.951 176.300 0.042 0.000 1.004 364 D CA 1.453 55.569 54.000 0.195 0.000 0.854 364 D CB -0.157 40.783 40.800 0.234 0.000 0.936 364 D HN 0.398 nan 8.370 nan 0.000 0.446 365 V N 0.700 120.592 119.914 -0.036 0.000 2.379 365 V HA -0.188 3.931 4.120 -0.001 0.000 0.245 365 V C 2.473 178.451 176.094 -0.192 0.000 1.044 365 V CA 1.393 63.695 62.300 0.003 0.000 1.036 365 V CB -0.426 31.446 31.823 0.082 0.000 0.664 365 V HN 0.137 nan 8.190 nan 0.000 0.453 366 K N 0.058 120.119 120.400 -0.565 0.000 2.020 366 K HA -0.285 4.035 4.320 -0.001 0.000 0.212 366 K C 2.320 178.705 176.600 -0.359 0.000 1.050 366 K CA 2.131 57.901 56.287 -0.861 0.000 0.929 366 K CB -0.181 31.712 32.500 -1.011 0.000 0.714 366 K HN 0.526 nan 8.250 nan 0.000 0.443 367 Q N 0.153 119.810 119.800 -0.238 0.000 2.084 367 Q HA -0.187 4.152 4.340 -0.001 0.000 0.202 367 Q C 2.149 177.849 176.000 -0.499 0.000 0.978 367 Q CA 1.409 57.108 55.803 -0.172 0.000 0.844 367 Q CB -0.169 28.590 28.738 0.035 0.000 0.898 367 Q HN 0.240 nan 8.270 nan 0.000 0.426 368 L N 0.832 121.701 121.223 -0.590 0.000 2.046 368 L HA -0.167 4.173 4.340 -0.001 0.000 0.208 368 L C 2.463 179.159 176.870 -0.290 0.000 1.077 368 L CA 2.457 56.914 54.840 -0.639 0.000 0.747 368 L CB -0.965 40.859 42.059 -0.391 0.000 0.896 368 L HN 0.382 nan 8.230 nan 0.000 0.432 369 T N -4.344 110.178 114.554 -0.053 0.000 2.995 369 T HA -0.110 4.239 4.350 -0.001 0.000 0.269 369 T C 1.627 176.135 174.700 -0.320 0.000 1.091 369 T CA 1.205 63.354 62.100 0.082 0.000 1.128 369 T CB -0.371 68.622 68.868 0.209 0.000 0.891 369 T HN 0.491 nan 8.240 nan 0.000 0.492 370 E N 1.305 121.240 120.200 -0.441 0.000 2.072 370 E HA 0.129 4.478 4.350 -0.001 0.000 0.190 370 E C 2.674 178.750 176.600 -0.873 0.000 0.982 370 E CA 0.871 56.870 56.400 -0.667 0.000 0.803 370 E CB -0.350 29.173 29.700 -0.295 0.000 0.755 370 E HN 0.653 nan 8.360 nan 0.000 0.453 371 A N 1.051 123.282 122.820 -0.981 0.000 1.883 371 A HA -0.187 4.132 4.320 -0.001 0.000 0.217 371 A C 2.511 179.729 177.584 -0.610 0.000 1.186 371 A CA 1.425 52.904 52.037 -0.931 0.000 0.624 371 A CB -0.855 17.721 19.000 -0.707 0.000 0.822 371 A HN 0.126 nan 8.150 nan 0.000 0.444 372 V N 0.040 119.622 119.914 -0.554 0.000 2.287 372 V HA -0.356 3.763 4.120 -0.001 0.000 0.248 372 V C 2.649 178.502 176.094 -0.403 0.000 1.053 372 V CA 2.396 64.344 62.300 -0.586 0.000 1.027 372 V CB -1.004 30.524 31.823 -0.492 0.000 0.646 372 V HN 0.673 nan 8.190 nan 0.000 0.447 373 Q N -0.268 119.182 119.800 -0.584 0.000 2.119 373 Q HA -0.211 4.128 4.340 -0.001 0.000 0.201 373 Q C 2.369 178.230 176.000 -0.232 0.000 0.972 373 Q CA 1.492 56.938 55.803 -0.596 0.000 0.847 373 Q CB -0.227 27.470 28.738 -1.736 0.000 0.903 373 Q HN 0.626 nan 8.270 nan 0.000 0.433 374 K N 1.265 121.483 120.400 -0.303 0.000 2.002 374 K HA -0.159 4.160 4.320 -0.001 0.000 0.209 374 K C 1.934 178.443 176.600 -0.152 0.000 1.048 374 K CA 1.214 57.452 56.287 -0.083 0.000 0.930 374 K CB -0.077 32.311 32.500 -0.188 0.000 0.714 374 K HN 0.125 nan 8.250 nan 0.000 0.438 375 I N 0.905 121.310 120.570 -0.276 0.000 2.315 375 I HA -0.224 3.946 4.170 -0.001 0.000 0.248 375 I C 2.084 178.142 176.117 -0.097 0.000 1.117 375 I CA 1.279 62.399 61.300 -0.300 0.000 1.404 375 I CB -0.210 37.607 38.000 -0.305 0.000 1.071 375 I HN 0.253 nan 8.210 nan 0.000 0.419 376 T N -0.283 114.273 114.554 0.003 0.000 2.821 376 T HA -0.146 4.203 4.350 -0.001 0.000 0.267 376 T C 1.900 176.452 174.700 -0.247 0.000 1.046 376 T CA 1.859 63.882 62.100 -0.128 0.000 1.139 376 T CB -0.303 68.394 68.868 -0.284 0.000 0.871 376 T HN 0.344 nan 8.240 nan 0.000 0.454 377 T N 2.140 116.668 114.554 -0.045 0.000 2.788 377 T HA -0.078 4.272 4.350 -0.001 0.000 0.268 377 T C 1.929 176.627 174.700 -0.002 0.000 1.044 377 T CA 1.106 63.273 62.100 0.112 0.000 1.139 377 T CB -0.203 68.895 68.868 0.383 0.000 0.867 377 T HN 0.559 nan 8.240 nan 0.000 0.454 378 E N 0.833 120.978 120.200 -0.091 0.000 2.107 378 E HA -0.056 4.293 4.350 -0.001 0.000 0.191 378 E C 2.444 178.937 176.600 -0.179 0.000 0.982 378 E CA 0.913 57.207 56.400 -0.177 0.000 0.809 378 E CB -0.157 29.245 29.700 -0.497 0.000 0.756 378 E HN 0.345 nan 8.360 nan 0.000 0.459 379 S N 0.861 116.471 115.700 -0.151 0.000 2.368 379 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 379 S C 2.026 176.521 174.600 -0.176 0.000 1.030 379 S CA 0.808 58.984 58.200 -0.038 0.000 0.999 379 S CB -0.159 63.052 63.200 0.020 0.000 0.844 379 S HN 0.152 nan 8.310 nan 0.000 0.459 380 I N 1.034 121.411 120.570 -0.322 0.000 2.142 380 I HA -0.146 4.023 4.170 -0.001 0.000 0.240 380 I C 2.372 178.273 176.117 -0.359 0.000 1.078 380 I CA 1.109 62.117 61.300 -0.487 0.000 1.343 380 I CB -0.407 37.166 38.000 -0.711 0.000 1.046 380 I HN 0.179 nan 8.210 nan 0.000 0.405 381 V N 1.006 120.741 119.914 -0.298 0.000 2.324 381 V HA -0.307 3.812 4.120 -0.001 0.000 0.250 381 V C 2.215 178.229 176.094 -0.133 0.000 1.060 381 V CA 2.143 64.340 62.300 -0.171 0.000 1.042 381 V CB -0.479 31.348 31.823 0.006 0.000 0.650 381 V HN 0.348 nan 8.190 nan 0.000 0.450 382 I N -2.068 118.270 120.570 -0.386 0.000 2.333 382 I HA -0.140 4.029 4.170 -0.001 0.000 0.246 382 I C 1.965 177.512 176.117 -0.951 0.000 1.106 382 I CA 1.408 62.240 61.300 -0.779 0.000 1.411 382 I CB -0.200 36.907 38.000 -1.487 0.000 1.082 382 I HN 0.367 nan 8.210 nan 0.000 0.420 383 W N -0.082 120.852 121.300 -0.610 0.000 2.725 383 W HA 0.405 5.065 4.660 -0.001 0.000 0.336 383 W C 1.328 177.268 176.519 -0.965 0.000 1.012 383 W CA 0.488 57.298 57.345 -0.892 0.000 1.566 383 W CB -0.152 28.794 29.460 -0.857 0.000 1.068 383 W HN 0.258 nan 8.180 nan 0.000 0.546 384 G N 2.650 110.998 108.800 -0.754 0.000 2.160 384 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.251 384 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.251 384 G C 0.030 174.902 174.900 -0.048 0.000 1.008 384 G CA 0.919 45.851 45.100 -0.281 0.000 0.724 384 G HN 0.373 nan 8.290 nan 0.000 0.514 385 K N -1.418 118.892 120.400 -0.151 0.000 2.562 385 K HA 0.714 5.033 4.320 -0.001 0.000 0.267 385 K C -0.211 176.301 176.600 -0.146 0.000 0.938 385 K CA -0.437 55.814 56.287 -0.060 0.000 0.840 385 K CB 0.974 33.534 32.500 0.100 0.000 1.390 385 K HN 0.464 nan 8.250 nan 0.000 0.428 386 T N -0.347 114.128 114.554 -0.131 0.000 2.909 386 T HA 0.570 4.920 4.350 -0.001 0.000 0.286 386 T C -2.216 172.410 174.700 -0.124 0.000 1.002 386 T CA -1.638 60.360 62.100 -0.170 0.000 1.074 386 T CB 0.907 69.687 68.868 -0.146 0.000 0.984 386 T HN 0.510 nan 8.240 nan 0.000 0.495 387 P HA 0.337 nan 4.420 nan 0.000 0.282 387 P C -0.756 176.377 177.300 -0.279 0.000 1.259 387 P CA -0.902 62.001 63.100 -0.328 0.000 0.826 387 P CB 0.828 32.179 31.700 -0.581 0.000 1.064 388 K N 2.288 122.520 120.400 -0.280 0.000 2.297 388 K HA 0.267 4.586 4.320 -0.001 0.000 0.286 388 K C -0.873 175.564 176.600 -0.271 0.000 1.053 388 K CA -0.349 55.837 56.287 -0.169 0.000 0.940 388 K CB -0.177 32.230 32.500 -0.155 0.000 1.019 388 K HN 0.346 nan 8.250 nan 0.000 0.475 389 F N 2.701 122.587 119.950 -0.106 0.000 2.399 389 F HA 0.297 4.823 4.527 -0.002 0.000 0.334 389 F C 0.965 176.654 175.800 -0.185 0.000 1.097 389 F CA -0.346 57.571 58.000 -0.139 0.000 1.076 389 F CB 1.214 40.140 39.000 -0.124 0.000 1.162 389 F HN 0.174 nan 8.300 nan 0.000 0.495 390 K N 4.864 125.266 120.400 0.004 0.000 2.354 390 K HA 0.388 4.707 4.320 -0.001 0.000 0.257 390 K C -1.045 175.527 176.600 -0.047 0.000 1.062 390 K CA -0.271 55.990 56.287 -0.043 0.000 0.971 390 K CB 0.785 33.281 32.500 -0.007 0.000 1.305 390 K HN 0.506 nan 8.250 nan 0.000 0.449 391 L N 5.155 126.264 121.223 -0.189 0.000 2.276 391 L HA 0.277 4.616 4.340 -0.001 0.000 0.286 391 L C -1.835 175.005 176.870 -0.050 0.000 1.061 391 L CA -1.922 52.774 54.840 -0.241 0.000 0.807 391 L CB 1.074 42.737 42.059 -0.660 0.000 1.177 391 L HN 0.281 nan 8.230 nan 0.000 0.429 392 P HA 0.307 nan 4.420 nan 0.000 0.225 392 P C -0.609 176.751 177.300 0.100 0.000 1.830 392 P CA 0.181 63.332 63.100 0.085 0.000 1.051 392 P CB 0.616 32.397 31.700 0.135 0.000 1.929 393 I N -0.724 119.903 120.570 0.095 0.000 2.897 393 I HA 0.173 4.342 4.170 -0.001 0.000 0.299 393 I C -1.178 174.957 176.117 0.030 0.000 1.527 393 I CA -0.913 60.439 61.300 0.088 0.000 0.979 393 I CB 2.781 40.840 38.000 0.098 0.000 1.360 393 I HN -0.078 nan 8.210 nan 0.000 0.495 394 Q N 5.123 124.917 119.800 -0.011 0.000 2.313 394 Q HA 0.097 4.436 4.340 -0.001 0.000 0.266 394 Q C 0.788 176.590 176.000 -0.329 0.000 0.989 394 Q CA 0.098 55.836 55.803 -0.109 0.000 0.890 394 Q CB 1.454 30.183 28.738 -0.014 0.000 1.200 394 Q HN 0.643 nan 8.270 nan 0.000 0.396 395 K N 3.455 123.452 120.400 -0.672 0.000 2.107 395 K HA -0.286 4.033 4.320 -0.001 0.000 0.211 395 K C 0.943 177.228 176.600 -0.525 0.000 1.049 395 K CA 2.438 57.985 56.287 -1.232 0.000 0.927 395 K CB 0.235 32.289 32.500 -0.743 0.000 0.714 395 K HN 0.633 nan 8.250 nan 0.000 0.452 396 E N -0.543 119.537 120.200 -0.200 0.000 2.086 396 E HA -0.046 4.303 4.350 -0.001 0.000 0.190 396 E C 1.951 178.587 176.600 0.060 0.000 0.975 396 E CA 1.551 57.952 56.400 0.002 0.000 0.813 396 E CB -0.166 29.610 29.700 0.125 0.000 0.768 396 E HN 0.307 nan 8.360 nan 0.000 0.457 397 T N 0.931 115.556 114.554 0.118 0.000 2.624 397 T HA -0.249 4.101 4.350 -0.001 0.000 0.268 397 T C 1.333 176.219 174.700 0.310 0.000 1.041 397 T CA 1.542 63.822 62.100 0.300 0.000 1.159 397 T CB -0.498 68.526 68.868 0.260 0.000 0.863 397 T HN 0.417 nan 8.240 nan 0.000 0.434 398 W N 1.911 123.180 121.300 -0.052 0.000 2.381 398 W HA -0.092 4.567 4.660 -0.002 0.000 0.301 398 W C 2.099 178.561 176.519 -0.095 0.000 1.205 398 W CA 1.130 58.425 57.345 -0.084 0.000 1.285 398 W CB -0.170 29.160 29.460 -0.216 0.000 1.133 398 W HN 0.271 nan 8.180 nan 0.000 0.521 399 E N -0.128 119.926 120.200 -0.243 0.000 2.072 399 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 399 E C 2.013 178.286 176.600 -0.545 0.000 0.985 399 E CA 2.121 58.169 56.400 -0.588 0.000 0.801 399 E CB -0.498 28.432 29.700 -1.282 0.000 0.750 399 E HN 0.224 nan 8.360 nan 0.000 0.452 400 T N -0.437 113.924 114.554 -0.322 0.000 2.684 400 T HA -0.179 4.171 4.350 -0.001 0.000 0.267 400 T C 1.418 175.734 174.700 -0.641 0.000 1.036 400 T CA 1.523 63.394 62.100 -0.381 0.000 1.148 400 T CB -0.340 68.156 68.868 -0.619 0.000 0.863 400 T HN 0.353 nan 8.240 nan 0.000 0.436 401 W N 0.339 121.557 121.300 -0.138 0.000 3.013 401 W HA 0.264 4.923 4.660 -0.002 0.000 0.280 401 W C 2.105 178.419 176.519 -0.340 0.000 1.249 401 W CA -1.149 56.097 57.345 -0.165 0.000 1.577 401 W CB -0.052 29.412 29.460 0.006 0.000 1.057 401 W HN 0.335 nan 8.180 nan 0.000 0.613 402 W N 1.317 122.267 121.300 -0.584 0.000 2.363 402 W HA -0.155 4.504 4.660 -0.002 0.000 0.296 402 W C 1.271 177.528 176.519 -0.437 0.000 1.212 402 W CA 2.027 58.865 57.345 -0.846 0.000 1.260 402 W CB -1.881 26.570 29.460 -1.682 0.000 1.131 402 W HN -0.139 nan 8.180 nan 0.000 0.530 403 T N -0.224 113.429 114.554 -1.502 0.000 3.007 403 T HA -0.169 4.180 4.350 -0.001 0.000 0.270 403 T C 1.375 175.714 174.700 -0.601 0.000 1.107 403 T CA 1.596 62.876 62.100 -1.366 0.000 1.118 403 T CB -0.370 67.721 68.868 -1.296 0.000 0.889 403 T HN 0.067 nan 8.240 nan 0.000 0.506 404 E N 0.865 120.734 120.200 -0.551 0.000 2.150 404 E HA -0.061 4.289 4.350 -0.001 0.000 0.193 404 E C 0.960 177.161 176.600 -0.665 0.000 0.985 404 E CA 1.171 57.205 56.400 -0.611 0.000 0.814 404 E CB -0.190 28.974 29.700 -0.895 0.000 0.752 404 E HN 0.829 nan 8.360 nan 0.000 0.466 405 Y N -2.622 117.665 120.300 -0.022 0.000 2.467 405 Y HA 0.184 4.733 4.550 -0.002 0.000 0.259 405 Y C 0.592 176.507 175.900 0.025 0.000 1.084 405 Y CA -0.816 57.287 58.100 0.005 0.000 1.275 405 Y CB -0.353 38.102 38.460 -0.008 0.000 1.208 405 Y HN -0.017 nan 8.280 nan 0.000 0.511 406 W N 3.986 125.246 121.300 -0.066 0.000 2.391 406 W HA -0.075 4.585 4.660 -0.001 0.000 0.339 406 W C 0.196 176.688 176.519 -0.045 0.000 1.252 406 W CA 1.314 58.617 57.345 -0.070 0.000 1.304 406 W CB 0.806 30.218 29.460 -0.080 0.000 1.179 406 W HN 0.250 nan 8.180 nan 0.000 0.567 407 Q N 3.020 122.626 119.800 -0.322 0.000 2.040 407 Q HA 0.176 4.516 4.340 -0.001 0.000 0.212 407 Q C 0.329 176.236 176.000 -0.155 0.000 0.766 407 Q CA -0.012 55.752 55.803 -0.064 0.000 0.967 407 Q CB 0.787 29.640 28.738 0.190 0.000 1.202 407 Q HN 0.452 nan 8.270 nan 0.000 0.446 408 A N 0.474 122.949 122.820 -0.575 0.000 2.239 408 A HA 0.554 4.874 4.320 -0.001 0.000 0.303 408 A C 1.089 178.523 177.584 -0.250 0.000 1.114 408 A CA 0.319 51.960 52.037 -0.659 0.000 0.871 408 A CB 0.444 18.419 19.000 -1.710 0.000 1.201 408 A HN 0.144 nan 8.150 nan 0.000 0.506 409 T N -2.911 111.390 114.554 -0.421 0.000 2.959 409 T HA 0.183 4.532 4.350 -0.001 0.000 0.254 409 T C 0.520 175.277 174.700 0.096 0.000 1.003 409 T CA -0.209 61.848 62.100 -0.071 0.000 0.950 409 T CB -0.202 68.631 68.868 -0.059 0.000 1.090 409 T HN 0.706 nan 8.240 nan 0.000 0.503 410 W N 1.573 123.106 121.300 0.389 0.000 2.298 410 W HA 0.762 5.421 4.660 -0.002 0.000 0.358 410 W C -0.852 175.933 176.519 0.443 0.000 1.241 410 W CA -1.471 56.087 57.345 0.355 0.000 1.385 410 W CB 0.292 29.963 29.460 0.352 0.000 1.225 410 W HN -0.071 nan 8.180 nan 0.000 0.654 411 I N 2.312 123.245 120.570 0.605 0.000 2.512 411 I HA 0.213 4.382 4.170 -0.001 0.000 0.287 411 I C -2.140 174.021 176.117 0.074 0.000 1.069 411 I CA -2.262 59.176 61.300 0.229 0.000 1.056 411 I CB 1.999 39.833 38.000 -0.277 0.000 1.229 411 I HN -0.007 nan 8.210 nan 0.000 0.429 412 P HA 0.250 nan 4.420 nan 0.000 0.276 412 P C -0.757 176.365 177.300 -0.297 0.000 1.261 412 P CA -0.371 62.748 63.100 0.032 0.000 0.800 412 P CB 0.881 32.752 31.700 0.285 0.000 1.066 413 E N -0.044 120.051 120.200 -0.176 0.000 2.343 413 E HA 0.308 4.657 4.350 -0.001 0.000 0.269 413 E C -0.728 175.822 176.600 -0.083 0.000 1.047 413 E CA 0.189 56.417 56.400 -0.286 0.000 0.874 413 E CB 0.535 30.151 29.700 -0.140 0.000 1.033 413 E HN 0.484 nan 8.360 nan 0.000 0.409 414 W N 0.778 121.977 121.300 -0.168 0.000 3.363 414 W HA 0.404 5.063 4.660 -0.001 0.000 0.306 414 W C -1.171 175.053 176.519 -0.491 0.000 1.253 414 W CA -1.056 56.099 57.345 -0.316 0.000 1.195 414 W CB -0.012 29.174 29.460 -0.456 0.000 1.366 414 W HN 0.483 nan 8.180 nan 0.000 0.551 415 E N 1.126 121.163 120.200 -0.271 0.000 2.392 415 E HA 0.781 5.130 4.350 -0.001 0.000 0.269 415 E C -1.707 174.447 176.600 -0.744 0.000 0.924 415 E CA -1.050 55.088 56.400 -0.437 0.000 0.784 415 E CB 2.387 32.009 29.700 -0.131 0.000 1.292 415 E HN 0.222 nan 8.360 nan 0.000 0.447 416 F N 0.700 120.631 119.950 -0.031 0.000 2.450 416 F HA 0.653 5.180 4.527 -0.001 0.000 0.332 416 F C -0.153 175.638 175.800 -0.017 0.000 1.093 416 F CA -0.926 57.032 58.000 -0.071 0.000 1.003 416 F CB 2.033 40.991 39.000 -0.071 0.000 1.151 416 F HN 0.296 nan 8.300 nan 0.000 0.474 417 V N 2.991 122.991 119.914 0.144 0.000 3.048 417 V HA 0.430 4.550 4.120 -0.001 0.000 0.303 417 V C -1.371 174.777 176.094 0.090 0.000 1.214 417 V CA -0.832 61.525 62.300 0.094 0.000 0.984 417 V CB 2.463 34.322 31.823 0.061 0.000 1.054 417 V HN 0.755 nan 8.190 nan 0.000 0.430 418 N N 2.591 121.337 118.700 0.077 0.000 2.422 418 N HA 0.307 5.046 4.740 -0.001 0.000 0.266 418 N C -0.479 175.064 175.510 0.055 0.000 1.007 418 N CA -0.236 52.850 53.050 0.061 0.000 0.941 418 N CB 1.596 40.113 38.487 0.050 0.000 1.115 418 N HN 0.730 nan 8.380 nan 0.000 0.492 419 T N 3.949 118.531 114.554 0.048 0.000 2.751 419 T HA 0.100 4.449 4.350 -0.001 0.000 0.279 419 T C -2.135 172.568 174.700 0.005 0.000 0.941 419 T CA -0.720 61.402 62.100 0.038 0.000 1.192 419 T CB -0.115 68.770 68.868 0.029 0.000 0.883 419 T HN 0.257 nan 8.240 nan 0.000 0.534 420 P HA 0.087 nan 4.420 nan 0.000 0.258 420 P C -1.629 175.593 177.300 -0.130 0.000 1.187 420 P CA -1.398 61.680 63.100 -0.036 0.000 0.767 420 P CB 0.181 31.884 31.700 0.005 0.000 0.770 421 P HA -0.163 nan 4.420 nan 0.000 0.220 421 P C 1.297 178.380 177.300 -0.362 0.000 1.144 421 P CA 1.253 64.232 63.100 -0.201 0.000 0.800 421 P CB 0.112 31.720 31.700 -0.154 0.000 0.772 422 L N -0.203 120.688 121.223 -0.553 0.000 2.044 422 L HA -0.098 4.241 4.340 -0.001 0.000 0.205 422 L C 2.882 178.945 176.870 -1.345 0.000 1.075 422 L CA 1.207 55.382 54.840 -1.109 0.000 0.747 422 L CB -1.420 39.752 42.059 -1.479 0.000 0.903 422 L HN -0.106 nan 8.230 nan 0.000 0.435 423 V N -0.678 118.723 119.914 -0.855 0.000 2.380 423 V HA -0.320 3.800 4.120 -0.001 0.000 0.251 423 V C 2.620 178.575 176.094 -0.232 0.000 1.063 423 V CA 2.045 64.095 62.300 -0.418 0.000 1.055 423 V CB -0.622 31.238 31.823 0.062 0.000 0.657 423 V HN 0.457 nan 8.190 nan 0.000 0.455 424 K N -0.264 120.011 120.400 -0.208 0.000 2.059 424 K HA -0.238 4.081 4.320 -0.001 0.000 0.212 424 K C 2.169 178.688 176.600 -0.136 0.000 1.050 424 K CA 2.513 58.736 56.287 -0.108 0.000 0.927 424 K CB -0.541 31.879 32.500 -0.133 0.000 0.714 424 K HN 0.578 nan 8.250 nan 0.000 0.447 425 L N 0.148 121.184 121.223 -0.312 0.000 2.131 425 L HA -0.063 4.276 4.340 -0.001 0.000 0.206 425 L C 1.936 178.735 176.870 -0.118 0.000 1.087 425 L CA 1.271 55.967 54.840 -0.241 0.000 0.767 425 L CB -0.576 41.269 42.059 -0.358 0.000 0.917 425 L HN 0.245 nan 8.230 nan 0.000 0.441 426 W N -0.842 120.230 121.300 -0.379 0.000 2.525 426 W HA -0.061 4.598 4.660 -0.001 0.000 0.259 426 W C 0.281 176.449 176.519 -0.586 0.000 1.253 426 W CA -0.105 56.875 57.345 -0.607 0.000 1.262 426 W CB -1.063 27.641 29.460 -1.260 0.000 1.122 426 W HN 0.127 nan 8.180 nan 0.000 0.607 427 Y N 1.936 122.250 120.300 0.023 0.000 2.841 427 Y HA 0.339 4.888 4.550 -0.001 0.000 0.329 427 Y C 0.819 176.736 175.900 0.028 0.000 1.062 427 Y CA -1.082 57.048 58.100 0.050 0.000 1.281 427 Y CB -0.625 37.861 38.460 0.044 0.000 1.147 427 Y HN -0.114 nan 8.280 nan 0.000 0.521 428 Q N 0.000 119.890 119.800 0.149 0.000 2.315 428 Q HA 0.000 4.339 4.340 -0.001 0.000 0.214 428 Q CA 0.000 55.859 55.803 0.094 0.000 1.022 428 Q CB 0.000 28.797 28.738 0.099 0.000 1.108 428 Q HN 0.000 nan 8.270 nan 0.000 0.481