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 2imo_1_A DATA FIRST_RESID 3 DATA SEQUENCE LITHFRQAIE ETLPWLSSFG ADXXXXXTRL LYSPEWLETQ QQFKKRXAAS DATA SEQUENCE GLETRFDEVG NLYGRLNGTE YPQEVVLSGS HIDTVVNGGN LDGQFGALAA DATA SEQUENCE WLAIDWLKTQ YGAPLRTVEV VAXAEEEGSR FPYVFWGSKN IFGLANPDDV DATA SEQUENCE XXXXXXXXNS FVDAXKACGF TLPNAPLTPR QDIKAFVELH IEQGCVLESN DATA SEQUENCE GQSIGVVNAI VGQRRYTVTL NGESNHAGTT PXGYRRDTVY AFSRICHQSV DATA SEQUENCE EKAKRXGDPL VLTFGKVEPR PNTVNVVPGK TTFTIDCRHT DAAVLRDFTQ DATA SEQUENCE QLENDXRAIC DEXDIGIDID LWXDEEPVPX NKELVATLTE LCEREKLNYR DATA SEQUENCE VXHSGAGHDA QIFAPRVPTC XIFIPSINGI SHNPAERTNI TDLAEGVKTL DATA SEQUENCE ALXLYQLAWQ K 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.752 176.870 -0.197 0.000 1.165 3 L CA 0.000 54.679 54.840 -0.268 0.000 0.813 3 L CB 0.000 41.865 42.059 -0.324 0.000 0.961 4 I N 0.410 120.946 120.570 -0.056 0.000 2.394 4 I HA -0.216 3.953 4.170 -0.000 0.000 0.251 4 I C 1.756 177.891 176.117 0.031 0.000 1.136 4 I CA 1.869 63.194 61.300 0.043 0.000 1.425 4 I CB -0.148 37.871 38.000 0.032 0.000 1.079 4 I HN 0.336 nan 8.210 nan 0.000 0.425 5 T N -0.994 113.553 114.554 -0.011 0.000 2.951 5 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 5 T C 1.896 176.573 174.700 -0.039 0.000 1.073 5 T CA 0.983 63.074 62.100 -0.015 0.000 1.134 5 T CB -0.301 68.557 68.868 -0.017 0.000 0.884 5 T HN 0.430 nan 8.240 nan 0.000 0.479 6 H N -0.209 118.753 119.070 -0.179 0.000 2.395 6 H HA -0.003 4.553 4.556 -0.000 0.000 0.299 6 H C 1.691 176.876 175.328 -0.238 0.000 1.070 6 H CA 1.233 57.125 56.048 -0.261 0.000 1.356 6 H CB -0.204 29.294 29.762 -0.440 0.000 1.401 6 H HN 0.333 nan 8.280 nan 0.000 0.524 7 F N 1.109 120.977 119.950 -0.138 0.000 2.293 7 F HA 0.096 4.623 4.527 -0.000 0.000 0.297 7 F C 2.934 178.659 175.800 -0.124 0.000 1.089 7 F CA 0.595 58.501 58.000 -0.157 0.000 1.377 7 F CB -0.485 38.456 39.000 -0.097 0.000 1.051 7 F HN 0.083 nan 8.300 nan 0.000 0.511 8 R N 0.277 120.832 120.500 0.090 0.000 2.127 8 R HA -0.203 4.137 4.340 -0.000 0.000 0.238 8 R C 2.345 178.645 176.300 0.001 0.000 1.134 8 R CA 1.403 57.529 56.100 0.044 0.000 0.975 8 R CB -0.236 30.077 30.300 0.021 0.000 0.865 8 R HN 0.230 nan 8.270 nan 0.000 0.447 9 Q N 0.441 120.204 119.800 -0.063 0.000 2.049 9 Q HA -0.075 4.265 4.340 -0.000 0.000 0.198 9 Q C 1.879 177.836 176.000 -0.072 0.000 0.971 9 Q CA 1.849 57.603 55.803 -0.083 0.000 0.833 9 Q CB -0.265 28.387 28.738 -0.143 0.000 0.896 9 Q HN 0.383 nan 8.270 nan 0.000 0.434 10 A N 1.150 123.897 122.820 -0.121 0.000 1.892 10 A HA -0.192 4.127 4.320 -0.000 0.000 0.218 10 A C 2.267 179.872 177.584 0.035 0.000 1.188 10 A CA 1.753 53.751 52.037 -0.065 0.000 0.631 10 A CB -0.802 18.174 19.000 -0.039 0.000 0.822 10 A HN 0.448 nan 8.150 nan 0.000 0.447 11 I N -1.080 119.536 120.570 0.077 0.000 2.163 11 I HA -0.223 3.947 4.170 -0.000 0.000 0.240 11 I C 2.522 178.701 176.117 0.105 0.000 1.081 11 I CA 1.628 63.006 61.300 0.129 0.000 1.353 11 I CB -0.414 37.685 38.000 0.165 0.000 1.054 11 I HN 0.450 nan 8.210 nan 0.000 0.407 12 E N 0.904 121.141 120.200 0.061 0.000 2.273 12 E HA -0.291 4.059 4.350 -0.000 0.000 0.198 12 E C 1.782 178.413 176.600 0.053 0.000 1.002 12 E CA 1.628 58.054 56.400 0.044 0.000 0.828 12 E CB 0.109 29.819 29.700 0.016 0.000 0.747 12 E HN 0.667 nan 8.360 nan 0.000 0.491 13 E N -1.811 118.422 120.200 0.055 0.000 2.473 13 E HA 0.037 4.386 4.350 -0.000 0.000 0.204 13 E C 1.289 177.963 176.600 0.124 0.000 0.994 13 E CA 0.567 57.005 56.400 0.063 0.000 0.945 13 E CB 0.491 30.201 29.700 0.018 0.000 0.990 13 E HN -0.032 nan 8.360 nan 0.000 0.493 14 T N 0.733 115.387 114.554 0.166 0.000 3.018 14 T HA 0.169 4.519 4.350 -0.000 0.000 0.246 14 T C 1.603 176.500 174.700 0.330 0.000 1.026 14 T CA -0.154 62.121 62.100 0.293 0.000 1.081 14 T CB 0.047 69.101 68.868 0.309 0.000 0.970 14 T HN 0.066 nan 8.240 nan 0.000 0.475 15 L N 2.338 123.693 121.223 0.219 0.000 1.989 15 L HA -0.042 4.298 4.340 -0.000 0.000 0.211 15 L C -0.464 176.479 176.870 0.123 0.000 1.071 15 L CA 1.956 56.899 54.840 0.172 0.000 0.749 15 L CB -1.140 41.007 42.059 0.146 0.000 0.890 15 L HN 0.160 nan 8.230 nan 0.000 0.431 16 P HA -0.237 nan 4.420 nan 0.000 0.220 16 P C 1.631 178.974 177.300 0.071 0.000 1.148 16 P CA 1.574 64.711 63.100 0.061 0.000 0.803 16 P CB -0.471 31.266 31.700 0.061 0.000 0.782 17 W N 1.437 122.730 121.300 -0.012 0.000 2.322 17 W HA -0.204 4.456 4.660 0.000 0.000 0.326 17 W C 1.799 178.318 176.519 0.001 0.000 1.224 17 W CA 0.616 57.959 57.345 -0.004 0.000 1.257 17 W CB -1.171 28.347 29.460 0.095 0.000 1.174 17 W HN -0.187 nan 8.180 nan 0.000 0.460 18 L N 1.913 123.025 121.223 -0.186 0.000 2.131 18 L HA -0.156 4.184 4.340 -0.000 0.000 0.210 18 L C 2.813 179.612 176.870 -0.117 0.000 1.092 18 L CA 2.476 57.174 54.840 -0.236 0.000 0.759 18 L CB -1.093 40.843 42.059 -0.206 0.000 0.903 18 L HN 0.050 nan 8.230 nan 0.000 0.435 19 S N -1.370 114.260 115.700 -0.117 0.000 2.474 19 S HA -0.122 4.348 4.470 -0.000 0.000 0.235 19 S C 2.028 176.510 174.600 -0.197 0.000 0.997 19 S CA 1.010 59.149 58.200 -0.102 0.000 0.949 19 S CB -0.434 62.735 63.200 -0.051 0.000 0.766 19 S HN 0.752 nan 8.310 nan 0.000 0.517 20 S N -0.074 115.377 115.700 -0.416 0.000 2.603 20 S HA 0.207 4.677 4.470 -0.000 0.000 0.220 20 S C 0.094 174.256 174.600 -0.731 0.000 0.967 20 S CA -0.367 57.490 58.200 -0.572 0.000 0.920 20 S CB -0.583 62.200 63.200 -0.695 0.000 0.773 20 S HN 0.400 nan 8.310 nan 0.000 0.529 21 F N 2.042 121.850 119.950 -0.236 0.000 2.318 21 F HA 0.630 5.157 4.527 -0.000 0.000 0.356 21 F C 1.121 176.855 175.800 -0.111 0.000 1.109 21 F CA -0.239 57.643 58.000 -0.198 0.000 1.234 21 F CB 0.941 39.773 39.000 -0.279 0.000 1.545 21 F HN 0.231 nan 8.300 nan 0.000 0.534 22 G N 1.326 110.144 108.800 0.029 0.000 2.610 22 G HA2 0.175 4.135 3.960 -0.000 0.000 0.136 22 G HA3 0.175 4.135 3.960 -0.000 0.000 0.136 22 G C -0.224 174.678 174.900 0.004 0.000 1.070 22 G CA -0.567 44.556 45.100 0.039 0.000 0.812 22 G HN 0.865 nan 8.290 nan 0.000 0.495 23 A N 0.345 123.150 122.820 -0.025 0.000 2.272 23 A HA 0.814 5.134 4.320 -0.000 0.000 0.275 23 A C 0.793 178.370 177.584 -0.011 0.000 1.096 23 A CA 0.908 52.927 52.037 -0.029 0.000 0.822 23 A CB 0.413 19.382 19.000 -0.052 0.000 1.088 23 A HN 1.412 nan 8.150 nan 0.000 0.495 31 R N 2.123 122.681 120.500 0.096 0.000 2.564 31 R HA -0.146 4.194 4.340 -0.000 0.000 0.298 31 R C -1.188 175.225 176.300 0.188 0.000 1.011 31 R CA 0.160 56.351 56.100 0.152 0.000 0.867 31 R CB -1.746 28.644 30.300 0.149 0.000 2.352 31 R HN 0.483 nan 8.270 nan 0.000 0.511 32 L N 3.233 124.547 121.223 0.152 0.000 2.358 32 L HA 0.494 4.834 4.340 -0.000 0.000 0.268 32 L C 1.233 178.125 176.870 0.036 0.000 1.032 32 L CA -1.210 53.684 54.840 0.089 0.000 0.805 32 L CB 0.769 42.819 42.059 -0.015 0.000 1.253 32 L HN 0.315 nan 8.230 nan 0.000 0.452 33 L N 1.882 123.030 121.223 -0.126 0.000 2.693 33 L HA -0.178 4.162 4.340 -0.000 0.000 0.292 33 L C -0.095 176.436 176.870 -0.565 0.000 1.243 33 L CA 0.687 55.206 54.840 -0.536 0.000 0.903 33 L CB -0.274 41.558 42.059 -0.379 0.000 1.160 33 L HN 0.618 nan 8.230 nan 0.000 0.496 34 Y N 1.611 121.247 120.300 -1.106 0.000 3.054 34 Y HA -0.298 4.252 4.550 -0.000 0.000 0.210 34 Y C 0.925 176.736 175.900 -0.149 0.000 1.212 34 Y CA 0.229 57.907 58.100 -0.703 0.000 1.118 34 Y CB -1.400 36.721 38.460 -0.565 0.000 1.292 34 Y HN 0.745 nan 8.280 nan 0.000 0.533 35 S N -2.025 113.792 115.700 0.196 0.000 2.704 35 S HA 0.578 5.048 4.470 -0.000 0.000 0.305 35 S C -1.718 173.052 174.600 0.284 0.000 1.107 35 S CA -1.496 56.825 58.200 0.203 0.000 0.993 35 S CB 2.580 65.873 63.200 0.154 0.000 1.110 35 S HN -0.160 nan 8.310 nan 0.000 0.534 36 P HA -0.088 nan 4.420 nan 0.000 0.215 36 P C 0.945 178.354 177.300 0.181 0.000 1.157 36 P CA 1.439 64.638 63.100 0.165 0.000 0.868 36 P CB -0.035 31.729 31.700 0.106 0.000 0.788 37 E N -1.641 118.663 120.200 0.173 0.000 2.077 37 E HA -0.207 4.143 4.350 -0.000 0.000 0.193 37 E C 1.790 178.493 176.600 0.172 0.000 0.989 37 E CA 1.055 57.549 56.400 0.157 0.000 0.800 37 E CB -1.220 28.565 29.700 0.141 0.000 0.746 37 E HN 0.352 nan 8.360 nan 0.000 0.452 38 W N 1.216 122.559 121.300 0.073 0.000 2.332 38 W HA -0.215 4.445 4.660 -0.000 0.000 0.321 38 W C 2.031 178.610 176.519 0.100 0.000 1.219 38 W CA 1.800 59.197 57.345 0.087 0.000 1.277 38 W CB -0.519 29.002 29.460 0.100 0.000 1.161 38 W HN 0.144 nan 8.180 nan 0.000 0.476 39 L N 0.796 122.274 121.223 0.425 0.000 1.989 39 L HA -0.268 4.072 4.340 -0.000 0.000 0.211 39 L C 2.711 179.558 176.870 -0.038 0.000 1.071 39 L CA 2.581 57.542 54.840 0.202 0.000 0.749 39 L CB -1.018 41.246 42.059 0.343 0.000 0.890 39 L HN 0.193 nan 8.230 nan 0.000 0.431 40 E N -0.973 119.223 120.200 -0.006 0.000 2.097 40 E HA -0.261 4.089 4.350 -0.000 0.000 0.196 40 E C 1.868 178.270 176.600 -0.331 0.000 1.000 40 E CA 2.091 58.433 56.400 -0.096 0.000 0.804 40 E CB -0.074 29.620 29.700 -0.011 0.000 0.740 40 E HN 0.578 nan 8.360 nan 0.000 0.454 41 T N 1.353 115.685 114.554 -0.369 0.000 2.684 41 T HA -0.174 4.176 4.350 -0.000 0.000 0.267 41 T C 1.822 176.252 174.700 -0.449 0.000 1.036 41 T CA 1.324 63.071 62.100 -0.587 0.000 1.148 41 T CB -0.184 68.493 68.868 -0.319 0.000 0.863 41 T HN 0.198 nan 8.240 nan 0.000 0.436 42 Q N 0.637 120.231 119.800 -0.343 0.000 2.170 42 Q HA -0.076 4.264 4.340 -0.000 0.000 0.203 42 Q C 2.501 178.484 176.000 -0.028 0.000 0.976 42 Q CA 1.093 56.800 55.803 -0.161 0.000 0.858 42 Q CB -0.263 28.359 28.738 -0.193 0.000 0.907 42 Q HN 0.527 nan 8.270 nan 0.000 0.433 43 Q N 0.161 119.931 119.800 -0.051 0.000 2.123 43 Q HA -0.064 4.276 4.340 -0.000 0.000 0.199 43 Q C 1.966 177.930 176.000 -0.059 0.000 0.966 43 Q CA 0.934 56.737 55.803 -0.001 0.000 0.845 43 Q CB -0.088 28.655 28.738 0.007 0.000 0.907 43 Q HN 0.404 nan 8.270 nan 0.000 0.439 44 Q N -0.824 118.857 119.800 -0.199 0.000 2.230 44 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 44 Q C 1.789 177.831 176.000 0.071 0.000 0.963 44 Q CA 0.515 56.247 55.803 -0.117 0.000 0.866 44 Q CB -0.119 28.241 28.738 -0.629 0.000 0.931 44 Q HN 0.257 nan 8.270 nan 0.000 0.452 45 F N 2.046 121.850 119.950 -0.243 0.000 2.118 45 F HA -0.066 4.461 4.527 -0.000 0.000 0.293 45 F C 2.306 177.917 175.800 -0.315 0.000 1.102 45 F CA 1.050 58.886 58.000 -0.273 0.000 1.247 45 F CB -0.403 38.418 39.000 -0.298 0.000 1.017 45 F HN -0.020 nan 8.300 nan 0.000 0.475 46 K N 0.504 120.823 120.400 -0.134 0.000 2.113 46 K HA -0.286 4.034 4.320 -0.000 0.000 0.208 46 K C 2.190 178.705 176.600 -0.141 0.000 1.047 46 K CA 1.795 57.934 56.287 -0.246 0.000 0.928 46 K CB -0.131 32.211 32.500 -0.264 0.000 0.716 46 K HN 0.065 nan 8.250 nan 0.000 0.446 47 K N 0.975 121.344 120.400 -0.051 0.000 1.978 47 K HA -0.086 4.234 4.320 -0.000 0.000 0.214 47 K C 1.021 177.613 176.600 -0.014 0.000 1.049 47 K CA 1.193 57.479 56.287 -0.002 0.000 0.939 47 K CB -0.135 32.401 32.500 0.059 0.000 0.721 47 K HN 0.004 nan 8.250 nan 0.000 0.441 51 A N 1.323 124.178 122.820 0.060 0.000 1.869 51 A HA -0.178 4.142 4.320 -0.000 0.000 0.218 51 A C 2.375 180.036 177.584 0.129 0.000 1.203 51 A CA 3.339 55.428 52.037 0.087 0.000 0.638 51 A CB -1.339 17.715 19.000 0.090 0.000 0.831 51 A HN 1.733 nan 8.150 nan 0.000 0.450 52 S N -1.601 114.231 115.700 0.219 0.000 2.528 52 S HA 0.260 4.730 4.470 -0.000 0.000 0.244 52 S C 1.408 176.123 174.600 0.192 0.000 0.982 52 S CA 1.393 59.750 58.200 0.262 0.000 0.953 52 S CB -0.603 62.899 63.200 0.504 0.000 0.754 52 S HN 2.161 nan 8.310 nan 0.000 0.529 53 G N -0.106 108.781 108.800 0.146 0.000 2.168 53 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.197 53 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.197 53 G C -0.164 174.798 174.900 0.103 0.000 0.997 53 G CA -0.101 45.064 45.100 0.109 0.000 0.658 53 G HN 0.514 nan 8.290 nan 0.000 0.513 54 L N 0.599 121.890 121.223 0.114 0.000 2.360 54 L HA 0.588 4.928 4.340 -0.000 0.000 0.271 54 L C 0.782 177.672 176.870 0.032 0.000 1.057 54 L CA -0.834 54.057 54.840 0.085 0.000 0.803 54 L CB 1.377 43.498 42.059 0.104 0.000 1.207 54 L HN 0.225 nan 8.230 nan 0.000 0.445 55 E N 2.164 122.376 120.200 0.019 0.000 1.936 55 E HA 0.141 4.491 4.350 -0.000 0.000 0.267 55 E C -0.652 175.935 176.600 -0.021 0.000 1.076 55 E CA -0.576 55.822 56.400 -0.002 0.000 0.870 55 E CB 0.523 30.221 29.700 -0.003 0.000 1.093 55 E HN 0.667 nan 8.360 nan 0.000 0.411 56 T N 2.651 117.175 114.554 -0.050 0.000 2.828 56 T HA 0.461 4.811 4.350 -0.000 0.000 0.290 56 T C 0.319 174.971 174.700 -0.081 0.000 1.019 56 T CA -0.767 61.272 62.100 -0.101 0.000 1.031 56 T CB 1.095 69.858 68.868 -0.176 0.000 1.001 56 T HN 0.658 nan 8.240 nan 0.000 0.531 57 R N -0.326 120.102 120.500 -0.120 0.000 2.825 57 R HA 0.454 4.794 4.340 -0.000 0.000 0.274 57 R C -2.307 173.964 176.300 -0.048 0.000 1.026 57 R CA -0.945 55.134 56.100 -0.036 0.000 0.867 57 R CB 0.373 30.701 30.300 0.047 0.000 1.268 57 R HN 0.504 nan 8.270 nan 0.000 0.491 58 F N 1.089 121.164 119.950 0.209 0.000 2.538 58 F HA 0.386 4.913 4.527 0.000 0.000 0.325 58 F C 0.205 176.163 175.800 0.262 0.000 1.066 58 F CA -0.239 57.918 58.000 0.262 0.000 0.946 58 F CB 1.688 40.926 39.000 0.397 0.000 1.199 58 F HN 0.695 nan 8.300 nan 0.000 0.473 59 D N 0.197 120.875 120.400 0.463 0.000 2.564 59 D HA 0.226 4.866 4.640 -0.000 0.000 0.273 59 D C 0.586 177.035 176.300 0.248 0.000 1.192 59 D CA -0.419 53.756 54.000 0.293 0.000 1.080 59 D CB 0.259 41.197 40.800 0.230 0.000 1.160 59 D HN 0.425 nan 8.370 nan 0.000 0.607 60 E N -0.997 119.297 120.200 0.156 0.000 2.209 60 E HA -0.078 4.272 4.350 -0.000 0.000 0.196 60 E C 1.616 178.270 176.600 0.089 0.000 0.993 60 E CA 0.780 57.277 56.400 0.162 0.000 0.819 60 E CB -0.160 29.594 29.700 0.090 0.000 0.745 60 E HN 0.264 nan 8.360 nan 0.000 0.477 61 V N -1.398 118.486 119.914 -0.049 0.000 3.354 61 V HA 0.189 4.309 4.120 -0.000 0.000 0.258 61 V C 1.328 177.238 176.094 -0.308 0.000 1.159 61 V CA 1.033 63.279 62.300 -0.089 0.000 1.125 61 V CB 0.518 32.185 31.823 -0.261 0.000 0.774 61 V HN 0.486 nan 8.190 nan 0.000 0.464 62 G N 0.598 109.129 108.800 -0.448 0.000 2.159 62 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.170 62 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.170 62 G C -0.134 174.972 174.900 0.343 0.000 1.007 62 G CA -0.061 44.784 45.100 -0.425 0.000 0.672 62 G HN 0.532 nan 8.290 nan 0.000 0.507 63 N N 0.000 118.836 118.700 0.227 0.000 2.518 63 N HA 0.546 5.286 4.740 -0.000 0.000 0.266 63 N C -0.151 175.386 175.510 0.046 0.000 1.196 63 N CA -0.161 52.946 53.050 0.095 0.000 0.947 63 N CB 1.397 39.826 38.487 -0.096 0.000 1.098 63 N HN 0.317 nan 8.380 nan 0.000 0.450 64 L N 2.566 123.665 121.223 -0.207 0.000 2.325 64 L HA 0.523 4.863 4.340 -0.000 0.000 0.278 64 L C -1.579 174.969 176.870 -0.538 0.000 1.023 64 L CA -0.632 53.956 54.840 -0.421 0.000 0.811 64 L CB 0.463 42.259 42.059 -0.439 0.000 1.249 64 L HN 0.499 nan 8.230 nan 0.000 0.431 65 Y N 2.455 122.605 120.300 -0.251 0.000 2.536 65 Y HA 0.620 5.170 4.550 -0.000 0.000 0.347 65 Y C 0.824 176.604 175.900 -0.200 0.000 1.000 65 Y CA -0.115 57.884 58.100 -0.168 0.000 1.051 65 Y CB 2.368 40.777 38.460 -0.086 0.000 1.259 65 Y HN 0.671 nan 8.280 nan 0.000 0.468 66 G N 0.327 109.164 108.800 0.061 0.000 2.724 66 G HA2 0.110 4.070 3.960 -0.000 0.000 0.217 66 G HA3 0.110 4.070 3.960 -0.000 0.000 0.217 66 G C -0.309 174.624 174.900 0.055 0.000 1.251 66 G CA -0.010 45.096 45.100 0.011 0.000 0.867 66 G HN 0.638 nan 8.290 nan 0.000 0.590 67 R N -0.646 119.905 120.500 0.086 0.000 1.884 67 R HA -0.140 4.200 4.340 -0.000 0.000 0.377 67 R C -1.402 174.929 176.300 0.051 0.000 1.211 67 R CA -0.021 56.111 56.100 0.053 0.000 1.026 67 R CB -1.442 28.860 30.300 0.003 0.000 3.052 67 R HN 0.352 nan 8.270 nan 0.000 0.489 68 L N 5.605 126.864 121.223 0.061 0.000 2.295 68 L HA 0.398 4.738 4.340 -0.000 0.000 0.281 68 L C -0.077 176.784 176.870 -0.015 0.000 1.018 68 L CA -0.822 54.049 54.840 0.052 0.000 0.841 68 L CB 1.025 43.154 42.059 0.117 0.000 1.218 68 L HN 0.563 nan 8.230 nan 0.000 0.424 69 N N 3.077 121.760 118.700 -0.028 0.000 2.454 69 N HA 0.051 4.791 4.740 -0.000 0.000 0.260 69 N C 0.205 175.651 175.510 -0.106 0.000 1.218 69 N CA 0.288 53.303 53.050 -0.058 0.000 0.904 69 N CB 1.433 39.892 38.487 -0.045 0.000 1.065 69 N HN 0.728 nan 8.380 nan 0.000 0.462 70 G N 0.039 108.763 108.800 -0.126 0.000 2.503 70 G HA2 0.136 4.096 3.960 -0.000 0.000 0.257 70 G HA3 0.136 4.096 3.960 -0.000 0.000 0.257 70 G C 1.179 175.982 174.900 -0.162 0.000 1.214 70 G CA -0.302 44.689 45.100 -0.183 0.000 0.839 70 G HN 0.583 nan 8.290 nan 0.000 0.559 71 T N -1.978 112.457 114.554 -0.199 0.000 3.014 71 T HA 0.070 4.420 4.350 -0.000 0.000 0.263 71 T C 1.377 175.942 174.700 -0.225 0.000 1.078 71 T CA 1.152 63.146 62.100 -0.177 0.000 1.135 71 T CB 0.190 68.962 68.868 -0.160 0.000 0.895 71 T HN 0.383 nan 8.240 nan 0.000 0.480 72 E N 0.117 120.117 120.200 -0.333 0.000 2.364 72 E HA 0.180 4.530 4.350 -0.000 0.000 0.203 72 E C -0.506 175.649 176.600 -0.742 0.000 0.888 72 E CA 0.434 56.484 56.400 -0.583 0.000 0.989 72 E CB 0.483 29.695 29.700 -0.813 0.000 0.985 72 E HN 0.660 nan 8.360 nan 0.000 0.499 73 Y N 1.234 121.480 120.300 -0.090 0.000 2.562 73 Y HA 0.253 4.803 4.550 -0.000 0.000 0.363 73 Y C -1.771 174.083 175.900 -0.077 0.000 0.991 73 Y CA -2.230 55.827 58.100 -0.073 0.000 1.121 73 Y CB 1.018 39.438 38.460 -0.068 0.000 1.159 73 Y HN -0.027 nan 8.280 nan 0.000 0.651 74 P HA -0.183 nan 4.420 nan 0.000 0.220 74 P C 0.905 178.206 177.300 0.002 0.000 1.148 74 P CA 1.390 64.479 63.100 -0.019 0.000 0.803 74 P CB 0.635 32.309 31.700 -0.043 0.000 0.782 75 Q N 0.003 119.819 119.800 0.026 0.000 2.444 75 Q HA 0.072 4.412 4.340 -0.000 0.000 0.206 75 Q C 0.364 176.378 176.000 0.024 0.000 0.948 75 Q CA 0.586 56.400 55.803 0.017 0.000 0.946 75 Q CB 0.006 28.757 28.738 0.021 0.000 1.027 75 Q HN 0.517 nan 8.270 nan 0.000 0.513 76 E N 0.415 120.642 120.200 0.045 0.000 2.092 76 E HA 0.329 4.679 4.350 -0.000 0.000 0.271 76 E C -1.028 175.588 176.600 0.025 0.000 0.919 76 E CA -0.378 56.038 56.400 0.028 0.000 0.760 76 E CB 1.916 31.621 29.700 0.009 0.000 1.106 76 E HN -0.164 nan 8.360 nan 0.000 0.408 77 V N 3.751 123.684 119.914 0.032 0.000 2.427 77 V HA 0.207 4.327 4.120 -0.000 0.000 0.286 77 V C -0.028 176.117 176.094 0.086 0.000 1.034 77 V CA -0.789 61.540 62.300 0.050 0.000 0.893 77 V CB 1.716 33.568 31.823 0.047 0.000 0.982 77 V HN 0.411 nan 8.190 nan 0.000 0.452 78 V N 6.599 126.568 119.914 0.092 0.000 2.277 78 V HA 0.334 4.454 4.120 -0.000 0.000 0.269 78 V C 0.096 176.284 176.094 0.157 0.000 1.036 78 V CA -0.214 62.156 62.300 0.116 0.000 0.821 78 V CB 1.044 32.926 31.823 0.099 0.000 1.052 78 V HN 0.645 nan 8.190 nan 0.000 0.462 79 L N 3.235 124.587 121.223 0.216 0.000 2.418 79 L HA 0.618 4.958 4.340 -0.000 0.000 0.265 79 L C 0.337 177.354 176.870 0.246 0.000 1.143 79 L CA 0.318 55.331 54.840 0.289 0.000 0.809 79 L CB 1.780 44.086 42.059 0.411 0.000 1.124 79 L HN 0.679 nan 8.230 nan 0.000 0.456 80 S N 1.421 117.255 115.700 0.223 0.000 2.584 80 S HA 0.787 5.257 4.470 -0.000 0.000 0.280 80 S C -0.670 174.009 174.600 0.133 0.000 1.162 80 S CA 0.149 58.385 58.200 0.060 0.000 0.951 80 S CB 1.460 64.664 63.200 0.006 0.000 1.108 80 S HN 1.069 nan 8.310 nan 0.000 0.464 81 G N 1.749 110.625 108.800 0.126 0.000 2.321 81 G HA2 0.600 4.560 3.960 -0.000 0.000 0.296 81 G HA3 0.600 4.560 3.960 -0.000 0.000 0.296 81 G C -1.228 173.802 174.900 0.216 0.000 1.287 81 G CA 0.215 45.412 45.100 0.161 0.000 0.846 81 G HN 1.178 nan 8.290 nan 0.000 0.508 82 S N -1.482 114.341 115.700 0.206 0.000 2.611 82 S HA 0.568 5.038 4.470 -0.000 0.000 0.268 82 S C -0.722 173.988 174.600 0.184 0.000 1.156 82 S CA -0.396 57.951 58.200 0.244 0.000 0.817 82 S CB 0.654 63.942 63.200 0.147 0.000 1.122 82 S HN 1.347 nan 8.310 nan 0.000 0.466 83 H N 1.632 120.886 119.070 0.308 0.000 2.836 83 H HA 0.283 4.839 4.556 -0.000 0.000 0.368 83 H C 0.784 176.252 175.328 0.233 0.000 1.164 83 H CA 0.227 56.441 56.048 0.277 0.000 1.425 83 H CB 0.106 30.044 29.762 0.294 0.000 1.414 83 H HN 0.563 nan 8.280 nan 0.000 0.614 84 I N -1.286 119.440 120.570 0.261 0.000 4.139 84 I HA 0.070 4.240 4.170 -0.000 0.000 0.335 84 I C 0.164 176.438 176.117 0.261 0.000 1.327 84 I CA -0.514 60.885 61.300 0.164 0.000 1.112 84 I CB -0.280 37.775 38.000 0.092 0.000 1.058 84 I HN 0.493 nan 8.210 nan 0.000 0.396 85 D N 1.761 122.415 120.400 0.423 0.000 2.264 85 D HA 0.316 4.956 4.640 -0.000 0.000 0.249 85 D C -0.180 176.329 176.300 0.349 0.000 1.070 85 D CA -0.021 54.203 54.000 0.373 0.000 0.912 85 D CB 1.495 42.490 40.800 0.325 0.000 1.193 85 D HN 0.165 nan 8.370 nan 0.000 0.427 86 T N -0.729 113.965 114.554 0.232 0.000 2.927 86 T HA 0.512 4.861 4.350 -0.000 0.000 0.286 86 T C 0.575 175.369 174.700 0.157 0.000 1.040 86 T CA -0.936 61.281 62.100 0.195 0.000 1.010 86 T CB 1.294 70.238 68.868 0.126 0.000 1.177 86 T HN 0.497 nan 8.240 nan 0.000 0.546 87 V N 0.397 120.416 119.914 0.176 0.000 3.133 87 V HA 0.315 4.435 4.120 -0.000 0.000 0.305 87 V C 1.992 178.142 176.094 0.093 0.000 1.084 87 V CA -0.265 62.124 62.300 0.148 0.000 1.089 87 V CB 0.015 31.983 31.823 0.242 0.000 1.073 87 V HN 0.892 nan 8.190 nan 0.000 0.477 88 V N -0.081 119.867 119.914 0.056 0.000 2.223 88 V HA -0.244 3.876 4.120 -0.000 0.000 0.253 88 V C 1.077 177.194 176.094 0.038 0.000 1.061 88 V CA 2.314 64.635 62.300 0.035 0.000 1.035 88 V CB -1.220 30.612 31.823 0.016 0.000 0.653 88 V HN 0.990 nan 8.190 nan 0.000 0.454 89 N N 1.550 120.275 118.700 0.041 0.000 3.114 89 N HA 0.498 5.238 4.740 -0.000 0.000 0.289 89 N C 0.124 175.659 175.510 0.043 0.000 1.519 89 N CA 0.670 53.740 53.050 0.033 0.000 1.026 89 N CB 1.120 39.621 38.487 0.023 0.000 1.306 89 N HN 0.694 nan 8.380 nan 0.000 0.495 90 G N -1.033 107.795 108.800 0.047 0.000 2.702 90 G HA2 0.667 4.627 3.960 -0.000 0.000 0.254 90 G HA3 0.667 4.627 3.960 -0.000 0.000 0.254 90 G C 0.272 175.172 174.900 0.000 0.000 1.380 90 G CA -0.537 44.585 45.100 0.036 0.000 1.042 90 G HN 0.255 nan 8.290 nan 0.000 0.557 91 G N -1.355 107.425 108.800 -0.034 0.000 2.568 91 G HA2 0.400 4.360 3.960 -0.000 0.000 0.293 91 G HA3 0.400 4.360 3.960 -0.000 0.000 0.293 91 G C 0.316 175.191 174.900 -0.040 0.000 1.347 91 G CA -0.123 44.950 45.100 -0.044 0.000 1.039 91 G HN 0.680 nan 8.290 nan 0.000 0.523 92 N N -1.406 117.266 118.700 -0.047 0.000 2.214 92 N HA 0.162 4.902 4.740 -0.000 0.000 0.214 92 N C 0.943 176.433 175.510 -0.034 0.000 1.132 92 N CA 0.009 53.039 53.050 -0.032 0.000 0.856 92 N CB 0.659 39.129 38.487 -0.029 0.000 1.020 92 N HN 0.231 nan 8.380 nan 0.000 0.509 93 L N 0.113 121.287 121.223 -0.082 0.000 2.467 93 L HA 0.257 4.596 4.340 -0.000 0.000 0.213 93 L C -0.127 176.659 176.870 -0.140 0.000 1.053 93 L CA 0.298 55.064 54.840 -0.124 0.000 0.847 93 L CB -0.399 41.516 42.059 -0.241 0.000 1.075 93 L HN 0.209 nan 8.230 nan 0.000 0.479 94 D N -0.422 119.886 120.400 -0.152 0.000 2.389 94 D HA 0.367 5.007 4.640 -0.000 0.000 0.263 94 D C 1.360 177.600 176.300 -0.101 0.000 1.255 94 D CA 1.155 55.056 54.000 -0.165 0.000 0.914 94 D CB 0.358 41.074 40.800 -0.139 0.000 1.116 94 D HN 0.366 nan 8.370 nan 0.000 0.502 95 G N 3.752 112.369 108.800 -0.306 0.000 5.452 95 G HA2 -0.515 3.445 3.960 -0.000 0.000 0.310 95 G HA3 -0.515 3.445 3.960 -0.000 0.000 0.310 95 G C 1.223 175.946 174.900 -0.295 0.000 1.392 95 G CA 0.596 45.383 45.100 -0.521 0.000 0.942 95 G HN 0.638 nan 8.290 nan 0.000 0.776 96 Q N -0.054 119.635 119.800 -0.184 0.000 2.182 96 Q HA -0.252 4.088 4.340 -0.000 0.000 0.213 96 Q C 2.308 178.301 176.000 -0.012 0.000 1.000 96 Q CA 2.911 58.675 55.803 -0.065 0.000 0.889 96 Q CB -0.316 28.407 28.738 -0.026 0.000 0.932 96 Q HN 0.905 nan 8.270 nan 0.000 0.415 97 F N 0.228 120.101 119.950 -0.129 0.000 2.234 97 F HA 0.048 4.574 4.527 -0.000 0.000 0.299 97 F C 1.957 177.727 175.800 -0.052 0.000 1.087 97 F CA 1.650 59.596 58.000 -0.090 0.000 1.340 97 F CB -0.557 38.369 39.000 -0.123 0.000 1.031 97 F HN 0.127 nan 8.300 nan 0.000 0.500 98 G N -0.430 108.291 108.800 -0.130 0.000 2.443 98 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.219 98 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.219 98 G C 1.737 176.568 174.900 -0.115 0.000 1.131 98 G CA 0.639 45.644 45.100 -0.159 0.000 0.775 98 G HN 0.569 nan 8.290 nan 0.000 0.547 99 A N 0.373 123.185 122.820 -0.013 0.000 1.874 99 A HA 0.230 4.550 4.320 -0.000 0.000 0.214 99 A C 2.272 180.016 177.584 0.266 0.000 1.189 99 A CA 1.291 53.422 52.037 0.157 0.000 0.615 99 A CB -0.419 18.755 19.000 0.290 0.000 0.830 99 A HN 0.363 nan 8.150 nan 0.000 0.443 100 L N 0.159 121.456 121.223 0.123 0.000 1.989 100 L HA -0.155 4.185 4.340 -0.000 0.000 0.211 100 L C 2.716 179.608 176.870 0.036 0.000 1.071 100 L CA 2.384 57.318 54.840 0.158 0.000 0.749 100 L CB -0.735 41.284 42.059 -0.066 0.000 0.890 100 L HN 0.365 nan 8.230 nan 0.000 0.431 101 A N -0.446 122.142 122.820 -0.387 0.000 1.892 101 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 101 A C 2.471 179.953 177.584 -0.170 0.000 1.188 101 A CA 2.434 54.203 52.037 -0.446 0.000 0.631 101 A CB -1.413 17.186 19.000 -0.669 0.000 0.822 101 A HN 0.641 nan 8.150 nan 0.000 0.447 102 A N -1.715 121.074 122.820 -0.053 0.000 1.908 102 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 102 A C 1.988 179.679 177.584 0.178 0.000 1.181 102 A CA 1.828 53.896 52.037 0.051 0.000 0.627 102 A CB -0.933 18.112 19.000 0.075 0.000 0.818 102 A HN 0.945 nan 8.150 nan 0.000 0.445 103 W N 0.635 121.972 121.300 0.061 0.000 2.363 103 W HA -0.096 4.565 4.660 0.000 0.000 0.296 103 W C 1.715 178.316 176.519 0.137 0.000 1.212 103 W CA 1.579 58.989 57.345 0.108 0.000 1.260 103 W CB -0.484 29.106 29.460 0.218 0.000 1.131 103 W HN 0.244 nan 8.180 nan 0.000 0.530 104 L N 0.406 121.606 121.223 -0.039 0.000 2.056 104 L HA -0.123 4.217 4.340 -0.000 0.000 0.207 104 L C 2.688 179.580 176.870 0.037 0.000 1.078 104 L CA 1.326 56.065 54.840 -0.168 0.000 0.749 104 L CB -1.410 40.568 42.059 -0.133 0.000 0.901 104 L HN 0.054 nan 8.230 nan 0.000 0.433 105 A N 0.495 123.304 122.820 -0.017 0.000 1.855 105 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 105 A C 2.199 179.921 177.584 0.228 0.000 1.191 105 A CA 1.414 53.505 52.037 0.089 0.000 0.613 105 A CB -0.641 18.343 19.000 -0.028 0.000 0.829 105 A HN 0.305 nan 8.150 nan 0.000 0.442 106 I N -0.097 120.581 120.570 0.180 0.000 2.208 106 I HA -0.260 3.910 4.170 -0.000 0.000 0.245 106 I C 2.397 178.643 176.117 0.215 0.000 1.097 106 I CA 1.839 63.283 61.300 0.240 0.000 1.363 106 I CB -0.329 37.839 38.000 0.280 0.000 1.051 106 I HN 0.484 nan 8.210 nan 0.000 0.413 107 D N 0.069 120.539 120.400 0.117 0.000 2.117 107 D HA -0.262 4.378 4.640 -0.000 0.000 0.197 107 D C 2.063 178.434 176.300 0.119 0.000 0.987 107 D CA 1.325 55.357 54.000 0.053 0.000 0.829 107 D CB -0.072 40.591 40.800 -0.229 0.000 0.961 107 D HN 0.434 nan 8.370 nan 0.000 0.460 108 W N 1.531 122.838 121.300 0.012 0.000 2.379 108 W HA -0.073 4.587 4.660 -0.000 0.000 0.307 108 W C 2.315 178.809 176.519 -0.043 0.000 1.200 108 W CA 1.030 58.367 57.345 -0.013 0.000 1.297 108 W CB -0.573 28.926 29.460 0.065 0.000 1.140 108 W HN -0.080 nan 8.180 nan 0.000 0.507 109 L N 0.918 122.192 121.223 0.085 0.000 2.012 109 L HA -0.275 4.065 4.340 -0.000 0.000 0.210 109 L C 2.724 179.526 176.870 -0.112 0.000 1.073 109 L CA 2.016 56.712 54.840 -0.240 0.000 0.748 109 L CB -1.163 40.562 42.059 -0.558 0.000 0.891 109 L HN 0.011 nan 8.230 nan 0.000 0.431 110 K N 0.531 121.007 120.400 0.127 0.000 1.980 110 K HA -0.217 4.103 4.320 -0.000 0.000 0.223 110 K C 1.174 177.810 176.600 0.059 0.000 1.052 110 K CA 2.184 58.618 56.287 0.245 0.000 0.974 110 K CB -0.441 32.183 32.500 0.206 0.000 0.734 110 K HN 0.363 nan 8.250 nan 0.000 0.447 111 T N -0.533 113.987 114.554 -0.056 0.000 4.492 111 T HA 0.081 4.431 4.350 -0.000 0.000 0.222 111 T C 0.583 175.062 174.700 -0.369 0.000 0.836 111 T CA 0.076 62.087 62.100 -0.147 0.000 0.900 111 T CB 0.631 69.433 68.868 -0.109 0.000 1.399 111 T HN 0.444 nan 8.240 nan 0.000 0.877 112 Q N 0.002 119.550 119.800 -0.420 0.000 2.305 112 Q HA 0.198 4.538 4.340 -0.000 0.000 0.176 112 Q C -0.046 175.551 176.000 -0.673 0.000 0.708 112 Q CA -0.019 55.316 55.803 -0.779 0.000 0.888 112 Q CB 0.194 28.056 28.738 -1.460 0.000 1.240 112 Q HN 0.600 nan 8.270 nan 0.000 0.392 113 Y N 0.161 120.334 120.300 -0.211 0.000 2.641 113 Y HA 0.653 5.203 4.550 -0.000 0.000 0.248 113 Y C 0.794 176.822 175.900 0.213 0.000 1.170 113 Y CA -0.015 58.092 58.100 0.012 0.000 1.201 113 Y CB 1.482 39.980 38.460 0.064 0.000 1.232 113 Y HN 0.271 nan 8.280 nan 0.000 0.537 114 G N 1.310 110.278 108.800 0.279 0.000 2.750 114 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.228 114 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.228 114 G C 0.105 175.234 174.900 0.382 0.000 1.367 114 G CA -0.778 44.470 45.100 0.247 0.000 0.871 114 G HN 0.670 nan 8.290 nan 0.000 0.560 115 A N 1.533 124.453 122.820 0.167 0.000 2.547 115 A HA 0.567 4.886 4.320 -0.000 0.000 0.233 115 A C -0.677 176.743 177.584 -0.274 0.000 1.067 115 A CA 0.630 52.679 52.037 0.020 0.000 0.763 115 A CB -0.246 18.724 19.000 -0.049 0.000 1.007 115 A HN 0.933 nan 8.150 nan 0.000 0.506 116 P HA 0.239 nan 4.420 nan 0.000 0.276 116 P C -0.038 176.825 177.300 -0.729 0.000 1.261 116 P CA -0.323 61.820 63.100 -1.595 0.000 0.800 116 P CB 0.542 31.118 31.700 -1.874 0.000 1.066 117 L N -0.986 119.885 121.223 -0.585 0.000 2.728 117 L HA 0.447 4.787 4.340 -0.000 0.000 0.235 117 L C 0.520 177.294 176.870 -0.161 0.000 1.197 117 L CA -0.034 54.626 54.840 -0.299 0.000 0.992 117 L CB -1.018 40.924 42.059 -0.195 0.000 1.263 117 L HN 0.422 nan 8.230 nan 0.000 0.484 118 R N -3.353 117.022 120.500 -0.208 0.000 2.907 118 R HA 0.340 4.680 4.340 -0.000 0.000 0.246 118 R C -1.136 175.069 176.300 -0.158 0.000 1.082 118 R CA -0.550 55.519 56.100 -0.053 0.000 1.003 118 R CB -0.508 29.860 30.300 0.113 0.000 1.261 118 R HN -0.042 nan 8.270 nan 0.000 0.474 119 T N 2.479 116.981 114.554 -0.087 0.000 2.908 119 T HA 0.261 4.611 4.350 -0.000 0.000 0.301 119 T C 0.491 175.169 174.700 -0.037 0.000 1.019 119 T CA 0.078 62.131 62.100 -0.078 0.000 1.152 119 T CB 0.382 69.228 68.868 -0.037 0.000 0.966 119 T HN 0.451 nan 8.240 nan 0.000 0.540 120 V N 1.343 121.248 119.914 -0.015 0.000 2.667 120 V HA 0.782 4.902 4.120 -0.000 0.000 0.308 120 V C -0.306 175.859 176.094 0.117 0.000 1.048 120 V CA -1.012 61.343 62.300 0.092 0.000 0.928 120 V CB 1.889 33.834 31.823 0.203 0.000 1.004 120 V HN 0.895 nan 8.190 nan 0.000 0.444 121 E N 1.991 122.283 120.200 0.153 0.000 2.287 121 E HA 0.568 4.918 4.350 -0.000 0.000 0.274 121 E C -1.559 175.161 176.600 0.201 0.000 0.896 121 E CA -0.561 55.941 56.400 0.170 0.000 0.788 121 E CB 2.435 32.232 29.700 0.162 0.000 1.244 121 E HN 0.700 nan 8.360 nan 0.000 0.408 122 V N 3.341 123.352 119.914 0.161 0.000 2.834 122 V HA 0.406 4.526 4.120 -0.000 0.000 0.301 122 V C -0.155 175.974 176.094 0.059 0.000 1.066 122 V CA -0.422 61.943 62.300 0.108 0.000 1.052 122 V CB 1.519 33.368 31.823 0.044 0.000 1.021 122 V HN 0.497 nan 8.190 nan 0.000 0.480 123 V N 3.178 123.102 119.914 0.017 0.000 2.733 123 V HA 0.880 5.000 4.120 -0.000 0.000 0.306 123 V C -0.127 175.930 176.094 -0.061 0.000 1.084 123 V CA 0.140 62.364 62.300 -0.126 0.000 0.905 123 V CB 1.728 33.495 31.823 -0.094 0.000 1.010 123 V HN 1.190 nan 8.190 nan 0.000 0.424 127 E N -0.030 120.361 120.200 0.317 0.000 2.400 127 E HA 0.640 4.990 4.350 -0.000 0.000 0.285 127 E C -0.994 175.723 176.600 0.195 0.000 1.005 127 E CA -0.467 56.089 56.400 0.260 0.000 0.816 127 E CB 1.132 30.920 29.700 0.147 0.000 1.220 127 E HN 0.349 nan 8.360 nan 0.000 0.426 128 E N 1.768 121.970 120.200 0.004 0.000 2.431 128 E HA 0.314 4.664 4.350 -0.000 0.000 0.268 128 E C -1.108 175.274 176.600 -0.364 0.000 0.953 128 E CA -0.460 55.771 56.400 -0.281 0.000 0.810 128 E CB 1.162 30.660 29.700 -0.336 0.000 1.369 128 E HN 0.765 nan 8.360 nan 0.000 0.440 129 E N -0.848 119.067 120.200 -0.475 0.000 2.497 129 E HA -0.175 4.175 4.350 -0.000 0.000 0.223 129 E C -0.097 176.402 176.600 -0.167 0.000 1.892 129 E CA 0.744 56.972 56.400 -0.286 0.000 0.805 129 E CB -1.906 27.711 29.700 -0.138 0.000 0.957 129 E HN 0.611 nan 8.360 nan 0.000 0.326 130 G N 3.124 111.830 108.800 -0.157 0.000 2.178 130 G HA2 0.119 4.078 3.960 -0.000 0.000 0.276 130 G HA3 0.119 4.078 3.960 -0.000 0.000 0.276 130 G C 0.490 175.368 174.900 -0.036 0.000 1.038 130 G CA 0.132 45.199 45.100 -0.056 0.000 1.177 130 G HN 0.471 nan 8.290 nan 0.000 0.396 131 S N 2.476 118.166 115.700 -0.017 0.000 2.566 131 S HA 0.086 4.556 4.470 -0.000 0.000 0.166 131 S C 2.210 176.759 174.600 -0.085 0.000 0.811 131 S CA 0.139 58.318 58.200 -0.035 0.000 0.940 131 S CB -0.184 63.007 63.200 -0.014 0.000 0.768 131 S HN 0.630 nan 8.310 nan 0.000 0.534 132 R N 0.374 120.778 120.500 -0.160 0.000 2.082 132 R HA -0.045 4.295 4.340 -0.000 0.000 0.234 132 R C -0.464 175.527 176.300 -0.515 0.000 1.136 132 R CA 1.367 57.217 56.100 -0.416 0.000 0.935 132 R CB -0.249 29.668 30.300 -0.638 0.000 0.842 132 R HN 0.295 nan 8.270 nan 0.000 0.430 133 F N 0.324 120.284 119.950 0.016 0.000 2.470 133 F HA 0.365 4.892 4.527 -0.000 0.000 0.329 133 F C -1.616 174.233 175.800 0.082 0.000 1.072 133 F CA -2.930 55.117 58.000 0.078 0.000 0.989 133 F CB 1.169 40.298 39.000 0.216 0.000 1.193 133 F HN 0.038 nan 8.300 nan 0.000 0.481 134 P HA 0.005 nan 4.420 nan 0.000 0.231 134 P C -1.372 176.062 177.300 0.223 0.000 1.756 134 P CA 0.644 63.841 63.100 0.162 0.000 0.990 134 P CB -0.450 31.312 31.700 0.104 0.000 1.973 135 Y N 0.763 121.115 120.300 0.086 0.000 2.521 135 Y HA 0.362 4.912 4.550 -0.000 0.000 0.332 135 Y C -1.159 174.805 175.900 0.106 0.000 1.121 135 Y CA -0.995 57.154 58.100 0.083 0.000 1.037 135 Y CB 1.952 40.429 38.460 0.028 0.000 1.330 135 Y HN 0.019 nan 8.280 nan 0.000 0.452 136 V N 1.877 121.713 119.914 -0.129 0.000 2.680 136 V HA 0.637 4.757 4.120 -0.000 0.000 0.309 136 V C -0.361 175.773 176.094 0.066 0.000 1.052 136 V CA -0.935 61.300 62.300 -0.109 0.000 0.908 136 V CB 1.569 33.215 31.823 -0.295 0.000 1.001 136 V HN 1.027 nan 8.190 nan 0.000 0.431 137 F N 1.199 121.262 119.950 0.189 0.000 2.844 137 F HA -0.190 4.337 4.527 -0.000 0.000 0.288 137 F C 1.129 177.144 175.800 0.359 0.000 0.732 137 F CA 1.151 59.282 58.000 0.218 0.000 1.378 137 F CB -1.238 37.834 39.000 0.121 0.000 1.597 137 F HN 0.839 nan 8.300 nan 0.000 0.376 138 W N 1.355 122.914 121.300 0.433 0.000 2.424 138 W HA -0.096 4.564 4.660 0.000 0.000 0.264 138 W C 1.450 178.114 176.519 0.242 0.000 1.229 138 W CA 1.726 59.302 57.345 0.384 0.000 1.208 138 W CB -0.316 29.324 29.460 0.300 0.000 1.127 138 W HN 0.275 nan 8.180 nan 0.000 0.588 139 G N 0.359 109.315 108.800 0.260 0.000 2.557 139 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.213 139 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.213 139 G C 1.540 176.495 174.900 0.091 0.000 1.221 139 G CA 1.135 46.307 45.100 0.120 0.000 0.832 139 G HN 0.258 nan 8.290 nan 0.000 0.556 140 S N 0.459 116.294 115.700 0.226 0.000 2.474 140 S HA 0.027 4.497 4.470 -0.000 0.000 0.235 140 S C 1.972 176.601 174.600 0.047 0.000 0.997 140 S CA 1.349 59.638 58.200 0.148 0.000 0.949 140 S CB -0.111 63.263 63.200 0.289 0.000 0.766 140 S HN 0.388 nan 8.310 nan 0.000 0.517 141 K N 1.170 121.623 120.400 0.088 0.000 2.186 141 K HA 0.146 4.466 4.320 -0.000 0.000 0.202 141 K C 1.912 178.485 176.600 -0.045 0.000 1.052 141 K CA 0.722 57.044 56.287 0.058 0.000 0.965 141 K CB -0.196 32.408 32.500 0.173 0.000 0.746 141 K HN 0.385 nan 8.250 nan 0.000 0.457 142 N N 1.235 119.825 118.700 -0.185 0.000 2.270 142 N HA -0.056 4.684 4.740 -0.000 0.000 0.181 142 N C 1.780 177.144 175.510 -0.243 0.000 1.016 142 N CA 0.856 53.728 53.050 -0.296 0.000 0.870 142 N CB 0.051 38.232 38.487 -0.510 0.000 0.979 142 N HN 0.157 nan 8.380 nan 0.000 0.431 143 I N -0.159 120.247 120.570 -0.274 0.000 2.454 143 I HA -0.210 3.960 4.170 -0.000 0.000 0.254 143 I C 0.592 176.243 176.117 -0.777 0.000 1.156 143 I CA 1.234 62.244 61.300 -0.484 0.000 1.433 143 I CB -0.091 37.556 38.000 -0.588 0.000 1.082 143 I HN 0.009 nan 8.210 nan 0.000 0.432 144 F N 0.095 119.916 119.950 -0.215 0.000 2.698 144 F HA 0.361 4.888 4.527 -0.000 0.000 0.304 144 F C 1.421 177.141 175.800 -0.132 0.000 1.108 144 F CA -0.118 57.769 58.000 -0.188 0.000 1.263 144 F CB 0.417 39.272 39.000 -0.242 0.000 1.013 144 F HN 0.015 nan 8.300 nan 0.000 0.532 145 G N 1.604 110.378 108.800 -0.043 0.000 2.338 145 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.296 145 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.296 145 G C 0.450 175.350 174.900 -0.000 0.000 1.040 145 G CA 0.455 45.532 45.100 -0.039 0.000 1.004 145 G HN 0.505 nan 8.290 nan 0.000 0.509 146 L N -1.208 120.022 121.223 0.012 0.000 2.766 146 L HA 0.409 4.749 4.340 -0.000 0.000 0.242 146 L C 2.641 179.561 176.870 0.084 0.000 1.136 146 L CA 0.543 55.408 54.840 0.041 0.000 0.933 146 L CB -0.208 41.874 42.059 0.038 0.000 1.241 146 L HN 0.375 nan 8.230 nan 0.000 0.522 147 A N 0.998 123.843 122.820 0.041 0.000 1.824 147 A HA -0.172 4.148 4.320 -0.000 0.000 0.215 147 A C 0.871 178.536 177.584 0.135 0.000 1.209 147 A CA 1.413 53.501 52.037 0.085 0.000 0.614 147 A CB -0.458 18.402 19.000 -0.233 0.000 0.852 147 A HN 0.585 nan 8.150 nan 0.000 0.447 148 N N -2.214 116.523 118.700 0.062 0.000 2.400 148 N HA -0.083 4.657 4.740 -0.000 0.000 0.278 148 N C -2.335 173.222 175.510 0.078 0.000 1.405 148 N CA 0.592 53.680 53.050 0.064 0.000 0.709 148 N CB -0.704 37.826 38.487 0.072 0.000 0.896 148 N HN 0.062 nan 8.380 nan 0.000 0.495 149 P HA -0.116 nan 4.420 nan 0.000 0.220 149 P C -0.101 177.167 177.300 -0.053 0.000 1.144 149 P CA 1.083 64.226 63.100 0.072 0.000 0.800 149 P CB 0.089 31.834 31.700 0.076 0.000 0.772 150 D N -0.677 119.706 120.400 -0.028 0.000 2.395 150 D HA -0.029 4.611 4.640 -0.000 0.000 0.250 150 D C 0.437 176.701 176.300 -0.061 0.000 1.203 150 D CA 0.642 54.614 54.000 -0.047 0.000 0.872 150 D CB -0.254 40.536 40.800 -0.017 0.000 0.941 150 D HN 0.217 nan 8.370 nan 0.000 0.504 151 D N -0.701 119.627 120.400 -0.120 0.000 2.489 151 D HA 0.030 4.670 4.640 -0.000 0.000 0.231 151 D C 0.866 176.977 176.300 -0.314 0.000 1.114 151 D CA 0.257 54.192 54.000 -0.109 0.000 0.842 151 D CB 1.504 42.327 40.800 0.039 0.000 1.133 151 D HN 0.152 nan 8.370 nan 0.000 0.506 162 S N 1.612 117.386 115.700 0.124 0.000 2.537 162 S HA 0.112 4.582 4.470 -0.000 0.000 0.286 162 S C 1.322 175.960 174.600 0.063 0.000 1.299 162 S CA -0.241 58.016 58.200 0.096 0.000 1.067 162 S CB 0.131 63.349 63.200 0.030 0.000 0.864 162 S HN 0.437 nan 8.310 nan 0.000 0.494 163 F N 5.395 125.199 119.950 -0.242 0.000 2.095 163 F HA -0.145 4.382 4.527 -0.000 0.000 0.298 163 F C 1.968 177.490 175.800 -0.464 0.000 1.104 163 F CA 2.114 59.672 58.000 -0.736 0.000 1.232 163 F CB -0.393 38.080 39.000 -0.878 0.000 0.987 163 F HN 0.539 nan 8.300 nan 0.000 0.475 164 V N 0.288 120.190 119.914 -0.020 0.000 2.332 164 V HA -0.321 3.799 4.120 -0.000 0.000 0.248 164 V C 2.015 178.032 176.094 -0.128 0.000 1.055 164 V CA 2.172 64.438 62.300 -0.058 0.000 1.038 164 V CB -0.777 31.030 31.823 -0.025 0.000 0.651 164 V HN 0.313 nan 8.190 nan 0.000 0.450 165 D N 0.432 120.777 120.400 -0.092 0.000 2.097 165 D HA 0.022 4.662 4.640 -0.000 0.000 0.197 165 D C 1.399 177.630 176.300 -0.115 0.000 0.984 165 D CA 1.277 55.230 54.000 -0.077 0.000 0.826 165 D CB -0.480 40.303 40.800 -0.027 0.000 0.973 165 D HN 0.494 nan 8.370 nan 0.000 0.460 169 A N 0.385 123.123 122.820 -0.138 0.000 2.070 169 A HA -0.041 4.279 4.320 -0.000 0.000 0.220 169 A C 1.559 179.096 177.584 -0.079 0.000 1.159 169 A CA 1.537 53.524 52.037 -0.083 0.000 0.656 169 A CB -0.709 18.265 19.000 -0.043 0.000 0.800 169 A HN 0.416 nan 8.150 nan 0.000 0.453 170 C N -1.082 118.155 119.300 -0.105 0.000 2.780 170 C HA 0.517 4.977 4.460 -0.000 0.000 0.287 170 C C 1.684 176.411 174.990 -0.437 0.000 1.288 170 C CA -0.135 58.852 59.018 -0.050 0.000 1.713 170 C CB -1.085 26.815 27.740 0.267 0.000 1.955 170 C HN 1.083 nan 8.230 nan 0.000 0.613 171 G N 0.743 109.269 108.800 -0.457 0.000 2.171 171 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.238 171 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.238 171 G C -0.453 173.894 174.900 -0.922 0.000 1.039 171 G CA -0.218 44.500 45.100 -0.637 0.000 0.759 171 G HN 0.405 nan 8.290 nan 0.000 0.501 172 F N -0.500 119.350 119.950 -0.167 0.000 2.588 172 F HA 0.777 5.304 4.527 -0.000 0.000 0.314 172 F C 0.309 176.025 175.800 -0.139 0.000 1.069 172 F CA -0.779 57.133 58.000 -0.147 0.000 0.931 172 F CB 2.396 41.274 39.000 -0.203 0.000 1.260 172 F HN 0.029 nan 8.300 nan 0.000 0.465 173 T N 4.330 118.973 114.554 0.148 0.000 2.937 173 T HA 0.435 4.785 4.350 -0.000 0.000 0.297 173 T C -0.863 173.919 174.700 0.137 0.000 0.991 173 T CA -0.765 61.385 62.100 0.083 0.000 0.990 173 T CB 1.188 70.085 68.868 0.049 0.000 0.991 173 T HN 0.518 nan 8.240 nan 0.000 0.440 174 L N 2.754 124.071 121.223 0.156 0.000 2.455 174 L HA 0.482 4.822 4.340 -0.000 0.000 0.272 174 L C -2.038 174.906 176.870 0.124 0.000 1.174 174 L CA -1.529 53.445 54.840 0.223 0.000 0.869 174 L CB -0.965 41.249 42.059 0.259 0.000 1.130 174 L HN 0.308 nan 8.230 nan 0.000 0.474 175 P HA 0.138 nan 4.420 nan 0.000 0.282 175 P C -0.066 177.261 177.300 0.045 0.000 1.286 175 P CA -0.285 62.850 63.100 0.059 0.000 0.777 175 P CB 0.462 32.187 31.700 0.041 0.000 1.184 176 N N -1.364 117.353 118.700 0.028 0.000 2.336 176 N HA 0.288 5.028 4.740 -0.000 0.000 0.189 176 N C 0.349 175.868 175.510 0.015 0.000 1.113 176 N CA -0.056 53.005 53.050 0.018 0.000 0.858 176 N CB 0.240 38.734 38.487 0.011 0.000 0.970 176 N HN 0.500 nan 8.380 nan 0.000 0.471 177 A N 0.379 123.209 122.820 0.017 0.000 2.586 177 A HA 0.568 4.888 4.320 -0.000 0.000 0.291 177 A C -3.033 174.555 177.584 0.006 0.000 1.062 177 A CA -1.117 50.927 52.037 0.012 0.000 0.666 177 A CB 0.479 19.483 19.000 0.007 0.000 1.281 177 A HN -0.143 nan 8.150 nan 0.000 0.421 178 P HA 0.243 nan 4.420 nan 0.000 0.266 178 P C -0.295 176.985 177.300 -0.032 0.000 1.186 178 P CA 0.109 63.197 63.100 -0.020 0.000 0.767 178 P CB 0.180 31.874 31.700 -0.009 0.000 0.820 179 L N 1.598 122.784 121.223 -0.062 0.000 2.475 179 L HA 0.192 4.532 4.340 -0.000 0.000 0.250 179 L C 0.991 177.827 176.870 -0.057 0.000 1.224 179 L CA 0.837 55.638 54.840 -0.064 0.000 0.821 179 L CB -0.472 41.527 42.059 -0.101 0.000 1.141 179 L HN 0.281 nan 8.230 nan 0.000 0.494 180 T N 2.800 117.319 114.554 -0.058 0.000 2.749 180 T HA 0.275 4.625 4.350 -0.000 0.000 0.295 180 T C -2.354 172.296 174.700 -0.083 0.000 0.936 180 T CA -0.926 61.142 62.100 -0.053 0.000 1.060 180 T CB 0.640 69.481 68.868 -0.045 0.000 0.904 180 T HN 0.395 nan 8.240 nan 0.000 0.500 181 P HA 0.078 nan 4.420 nan 0.000 0.262 181 P C -0.053 177.172 177.300 -0.124 0.000 1.199 181 P CA -0.275 62.773 63.100 -0.085 0.000 0.763 181 P CB 0.578 32.302 31.700 0.039 0.000 0.790 182 R N 3.075 123.406 120.500 -0.281 0.000 2.583 182 R HA -0.024 4.316 4.340 -0.000 0.000 0.274 182 R C 0.958 177.207 176.300 -0.084 0.000 0.998 182 R CA 0.653 56.621 56.100 -0.221 0.000 1.081 182 R CB 0.150 30.250 30.300 -0.333 0.000 0.940 182 R HN 0.565 nan 8.270 nan 0.000 0.413 183 Q N 0.694 120.474 119.800 -0.033 0.000 2.086 183 Q HA 0.006 4.346 4.340 -0.000 0.000 0.220 183 Q C -0.230 175.784 176.000 0.023 0.000 0.792 183 Q CA -0.098 55.720 55.803 0.025 0.000 1.062 183 Q CB 0.878 29.627 28.738 0.019 0.000 1.198 183 Q HN 0.650 nan 8.270 nan 0.000 0.466 184 D N -0.497 119.907 120.400 0.007 0.000 2.398 184 D HA 0.008 4.648 4.640 -0.000 0.000 0.210 184 D C 0.347 176.672 176.300 0.041 0.000 1.094 184 D CA -0.099 53.907 54.000 0.010 0.000 0.839 184 D CB 0.639 41.427 40.800 -0.019 0.000 0.963 184 D HN 0.102 nan 8.370 nan 0.000 0.506 185 I N 1.709 122.329 120.570 0.083 0.000 2.505 185 I HA 0.061 4.231 4.170 -0.000 0.000 0.287 185 I C 1.185 177.390 176.117 0.146 0.000 1.104 185 I CA 0.099 61.492 61.300 0.155 0.000 1.387 185 I CB 1.233 39.398 38.000 0.276 0.000 1.404 185 I HN -0.178 nan 8.210 nan 0.000 0.528 186 K N 4.425 124.895 120.400 0.116 0.000 2.354 186 K HA 0.457 4.777 4.320 -0.000 0.000 0.194 186 K C -0.087 176.576 176.600 0.104 0.000 1.045 186 K CA 0.210 56.545 56.287 0.081 0.000 1.026 186 K CB 0.621 33.136 32.500 0.025 0.000 0.866 186 K HN 0.784 nan 8.250 nan 0.000 0.530 187 A N -0.118 122.797 122.820 0.157 0.000 2.583 187 A HA 0.532 4.852 4.320 -0.000 0.000 0.298 187 A C -2.033 175.701 177.584 0.251 0.000 1.055 187 A CA -0.749 51.389 52.037 0.168 0.000 0.714 187 A CB 0.524 19.580 19.000 0.094 0.000 1.277 187 A HN 0.047 nan 8.150 nan 0.000 0.406 188 F N 2.444 122.415 119.950 0.035 0.000 2.539 188 F HA 0.654 5.181 4.527 -0.000 0.000 0.318 188 F C -0.713 175.027 175.800 -0.098 0.000 1.135 188 F CA -0.745 57.206 58.000 -0.082 0.000 0.915 188 F CB 2.262 41.103 39.000 -0.265 0.000 1.176 188 F HN 1.013 nan 8.300 nan 0.000 0.440 189 V N 3.325 122.760 119.914 -0.798 0.000 2.483 189 V HA 0.625 4.745 4.120 -0.000 0.000 0.297 189 V C -1.078 174.476 176.094 -0.901 0.000 1.027 189 V CA -0.535 61.356 62.300 -0.682 0.000 0.855 189 V CB 1.520 33.169 31.823 -0.290 0.000 0.995 189 V HN 0.896 nan 8.190 nan 0.000 0.424 190 E N 4.323 124.069 120.200 -0.758 0.000 2.166 190 E HA 0.537 4.887 4.350 -0.000 0.000 0.275 190 E C -1.506 175.002 176.600 -0.153 0.000 0.941 190 E CA -0.841 55.297 56.400 -0.437 0.000 0.784 190 E CB 2.073 31.622 29.700 -0.252 0.000 1.115 190 E HN 0.910 nan 8.360 nan 0.000 0.399 191 L N 5.870 127.063 121.223 -0.050 0.000 2.280 191 L HA 0.402 4.742 4.340 -0.000 0.000 0.287 191 L C -1.052 175.923 176.870 0.176 0.000 1.023 191 L CA -0.440 54.432 54.840 0.054 0.000 0.819 191 L CB 0.862 42.919 42.059 -0.003 0.000 1.212 191 L HN 0.684 nan 8.230 nan 0.000 0.420 192 H N 4.891 124.052 119.070 0.151 0.000 2.895 192 H HA 0.385 4.941 4.556 -0.000 0.000 0.373 192 H C -0.556 174.780 175.328 0.013 0.000 1.174 192 H CA -0.658 55.450 56.048 0.101 0.000 1.144 192 H CB 2.507 32.260 29.762 -0.016 0.000 1.793 192 H HN 0.662 nan 8.280 nan 0.000 0.551 193 I N -0.150 120.326 120.570 -0.157 0.000 2.836 193 I HA 0.054 4.224 4.170 -0.000 0.000 0.285 193 I C 1.514 177.391 176.117 -0.399 0.000 1.174 193 I CA -0.023 61.155 61.300 -0.203 0.000 1.405 193 I CB 0.780 38.647 38.000 -0.223 0.000 1.385 193 I HN 0.683 nan 8.210 nan 0.000 0.594 194 E N 2.923 122.787 120.200 -0.560 0.000 2.058 194 E HA -0.259 4.091 4.350 -0.000 0.000 0.194 194 E C 0.669 176.994 176.600 -0.457 0.000 0.997 194 E CA 2.060 57.912 56.400 -0.913 0.000 0.801 194 E CB 0.034 29.492 29.700 -0.403 0.000 0.746 194 E HN 0.899 nan 8.360 nan 0.000 0.450 195 Q N -2.175 117.508 119.800 -0.195 0.000 2.385 195 Q HA -0.171 4.169 4.340 -0.000 0.000 0.215 195 Q C 0.199 176.181 176.000 -0.029 0.000 0.671 195 Q CA 0.466 56.240 55.803 -0.047 0.000 1.335 195 Q CB -1.666 27.105 28.738 0.056 0.000 1.425 195 Q HN 0.435 nan 8.270 nan 0.000 0.781 196 G N -0.393 108.366 108.800 -0.069 0.000 3.135 196 G HA2 0.504 4.464 3.960 -0.000 0.000 0.159 196 G HA3 0.504 4.464 3.960 -0.000 0.000 0.159 196 G C 0.353 175.237 174.900 -0.025 0.000 1.244 196 G CA 0.206 45.290 45.100 -0.026 0.000 0.965 196 G HN 0.650 nan 8.290 nan 0.000 0.599 197 C N -1.178 118.115 119.300 -0.011 0.000 3.855 197 C HA 0.471 4.931 4.460 -0.000 0.000 0.293 197 C C 1.827 176.816 174.990 -0.000 0.000 2.137 197 C CA 0.057 59.070 59.018 -0.008 0.000 1.620 197 C CB -0.567 27.174 27.740 0.000 0.000 3.244 197 C HN 0.277 nan 8.230 nan 0.000 0.501 198 V N 2.021 121.938 119.914 0.004 0.000 2.237 198 V HA -0.192 3.928 4.120 -0.000 0.000 0.245 198 V C 2.654 178.755 176.094 0.013 0.000 1.046 198 V CA 2.731 65.038 62.300 0.012 0.000 1.007 198 V CB -0.555 31.277 31.823 0.015 0.000 0.638 198 V HN 0.656 nan 8.190 nan 0.000 0.445 199 L N -0.166 121.069 121.223 0.019 0.000 1.994 199 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 199 L C 2.679 179.552 176.870 0.005 0.000 1.071 199 L CA 2.177 57.029 54.840 0.021 0.000 0.745 199 L CB -0.716 41.365 42.059 0.036 0.000 0.892 199 L HN 0.449 nan 8.230 nan 0.000 0.431 200 E N 0.043 120.240 120.200 -0.005 0.000 2.085 200 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 200 E C 2.203 178.799 176.600 -0.007 0.000 0.994 200 E CA 1.769 58.162 56.400 -0.011 0.000 0.801 200 E CB 0.115 29.803 29.700 -0.019 0.000 0.743 200 E HN 0.406 nan 8.360 nan 0.000 0.453 201 S N 1.051 116.749 115.700 -0.003 0.000 2.345 201 S HA -0.077 4.393 4.470 -0.000 0.000 0.220 201 S C 1.560 176.159 174.600 -0.002 0.000 1.031 201 S CA 0.979 59.178 58.200 -0.001 0.000 0.996 201 S CB -0.249 62.953 63.200 0.003 0.000 0.882 201 S HN 0.331 nan 8.310 nan 0.000 0.445 202 N N 0.886 119.585 118.700 -0.001 0.000 2.571 202 N HA 0.032 4.772 4.740 -0.000 0.000 0.189 202 N C 1.163 176.669 175.510 -0.008 0.000 1.154 202 N CA 0.823 53.870 53.050 -0.005 0.000 0.907 202 N CB -0.079 38.405 38.487 -0.006 0.000 0.977 202 N HN 0.550 nan 8.380 nan 0.000 0.449 203 G N 0.944 109.741 108.800 -0.005 0.000 2.160 203 G HA2 -0.281 3.678 3.960 -0.000 0.000 0.251 203 G HA3 -0.281 3.678 3.960 -0.000 0.000 0.251 203 G C -0.168 174.730 174.900 -0.003 0.000 1.008 203 G CA 0.075 45.172 45.100 -0.005 0.000 0.724 203 G HN 0.409 nan 8.290 nan 0.000 0.514 204 Q N -0.614 119.187 119.800 0.002 0.000 2.248 204 Q HA 0.673 5.013 4.340 -0.000 0.000 0.263 204 Q C 1.308 177.325 176.000 0.028 0.000 1.007 204 Q CA -0.224 55.587 55.803 0.013 0.000 0.877 204 Q CB 1.633 30.376 28.738 0.008 0.000 1.315 204 Q HN 0.421 nan 8.270 nan 0.000 0.454 205 S N 0.110 115.836 115.700 0.044 0.000 2.506 205 S HA 0.178 4.648 4.470 -0.000 0.000 0.230 205 S C 0.501 175.145 174.600 0.072 0.000 1.066 205 S CA 0.141 58.368 58.200 0.046 0.000 0.940 205 S CB 0.368 63.591 63.200 0.038 0.000 0.818 205 S HN 0.436 nan 8.310 nan 0.000 0.518 206 I N 1.755 122.388 120.570 0.106 0.000 2.474 206 I HA 0.682 4.852 4.170 -0.000 0.000 0.294 206 I C 0.138 176.354 176.117 0.165 0.000 1.005 206 I CA -0.647 60.729 61.300 0.125 0.000 1.113 206 I CB 1.585 39.646 38.000 0.102 0.000 1.289 206 I HN 0.307 nan 8.210 nan 0.000 0.436 207 G N 5.700 114.600 108.800 0.167 0.000 2.487 207 G HA2 0.535 4.495 3.960 -0.000 0.000 0.314 207 G HA3 0.535 4.495 3.960 -0.000 0.000 0.314 207 G C -1.116 173.810 174.900 0.043 0.000 1.267 207 G CA -0.392 44.798 45.100 0.149 0.000 0.937 207 G HN 0.340 nan 8.290 nan 0.000 0.481 208 V N 4.135 124.078 119.914 0.048 0.000 2.267 208 V HA 0.102 4.222 4.120 -0.000 0.000 0.254 208 V C 0.805 176.847 176.094 -0.088 0.000 1.144 208 V CA -0.609 61.673 62.300 -0.030 0.000 0.992 208 V CB 0.808 32.637 31.823 0.010 0.000 1.199 208 V HN 0.620 nan 8.190 nan 0.000 0.493 209 V N 6.242 126.014 119.914 -0.236 0.000 2.446 209 V HA 0.151 4.271 4.120 -0.000 0.000 0.276 209 V C 1.369 177.381 176.094 -0.137 0.000 1.030 209 V CA 0.234 62.369 62.300 -0.275 0.000 1.033 209 V CB 0.823 32.266 31.823 -0.633 0.000 0.993 209 V HN 0.965 nan 8.190 nan 0.000 0.477 210 N N 5.644 124.311 118.700 -0.055 0.000 2.412 210 N HA 0.386 5.126 4.740 -0.000 0.000 0.184 210 N C -0.012 175.495 175.510 -0.006 0.000 1.101 210 N CA 0.647 53.684 53.050 -0.021 0.000 0.881 210 N CB 0.474 38.964 38.487 0.005 0.000 0.969 210 N HN 1.113 nan 8.380 nan 0.000 0.459 211 A N -0.385 122.438 122.820 0.005 0.000 2.567 211 A HA 0.617 4.937 4.320 -0.000 0.000 0.291 211 A C -1.818 175.805 177.584 0.064 0.000 1.048 211 A CA -0.867 51.186 52.037 0.027 0.000 0.661 211 A CB 0.482 19.494 19.000 0.020 0.000 1.288 211 A HN 0.097 nan 8.150 nan 0.000 0.424 212 I N 1.007 121.621 120.570 0.073 0.000 2.406 212 I HA 0.429 4.599 4.170 -0.000 0.000 0.290 212 I C 0.312 176.483 176.117 0.089 0.000 0.999 212 I CA -1.058 60.312 61.300 0.117 0.000 1.124 212 I CB 1.729 39.806 38.000 0.129 0.000 1.289 212 I HN 0.519 nan 8.210 nan 0.000 0.441 213 V N 5.541 125.523 119.914 0.114 0.000 3.139 213 V HA 0.314 4.434 4.120 -0.000 0.000 0.307 213 V C 0.751 176.872 176.094 0.045 0.000 1.095 213 V CA 0.326 62.660 62.300 0.056 0.000 1.160 213 V CB 1.291 33.163 31.823 0.081 0.000 1.003 213 V HN 0.907 nan 8.190 nan 0.000 0.489 214 G N 4.340 113.158 108.800 0.031 0.000 2.410 214 G HA2 0.643 4.603 3.960 -0.000 0.000 0.330 214 G HA3 0.643 4.603 3.960 -0.000 0.000 0.330 214 G C -1.123 173.788 174.900 0.018 0.000 1.142 214 G CA -0.588 44.527 45.100 0.024 0.000 0.902 214 G HN 0.772 nan 8.290 nan 0.000 0.491 215 Q N 0.136 119.930 119.800 -0.010 0.000 2.413 215 Q HA 0.684 5.024 4.340 -0.000 0.000 0.276 215 Q C -0.969 174.971 176.000 -0.099 0.000 1.099 215 Q CA -0.914 54.866 55.803 -0.040 0.000 0.814 215 Q CB 3.090 31.797 28.738 -0.052 0.000 1.379 215 Q HN 0.468 nan 8.270 nan 0.000 0.436 216 R N 0.369 120.798 120.500 -0.119 0.000 2.673 216 R HA 0.567 4.907 4.340 -0.000 0.000 0.281 216 R C -1.164 174.967 176.300 -0.281 0.000 0.991 216 R CA -0.527 55.442 56.100 -0.218 0.000 0.896 216 R CB 2.158 32.410 30.300 -0.081 0.000 1.201 216 R HN 0.510 nan 8.270 nan 0.000 0.457 217 R N 2.351 122.496 120.500 -0.592 0.000 2.604 217 R HA 0.391 4.731 4.340 -0.000 0.000 0.281 217 R C -1.503 174.324 176.300 -0.789 0.000 1.020 217 R CA -0.849 54.871 56.100 -0.634 0.000 0.899 217 R CB 1.840 31.519 30.300 -1.036 0.000 1.205 217 R HN 0.443 nan 8.270 nan 0.000 0.450 218 Y N -0.391 119.683 120.300 -0.376 0.000 2.633 218 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 218 Y C 0.117 176.071 175.900 0.090 0.000 1.045 218 Y CA -0.834 57.166 58.100 -0.166 0.000 1.098 218 Y CB 2.587 40.973 38.460 -0.123 0.000 1.296 218 Y HN 0.379 nan 8.280 nan 0.000 0.494 219 T N 1.487 116.224 114.554 0.306 0.000 2.985 219 T HA 0.517 4.867 4.350 -0.000 0.000 0.315 219 T C -1.362 173.319 174.700 -0.031 0.000 1.001 219 T CA -0.591 61.589 62.100 0.132 0.000 1.016 219 T CB 0.527 69.498 68.868 0.172 0.000 0.993 219 T HN 0.306 nan 8.240 nan 0.000 0.454 220 V N 3.437 123.154 119.914 -0.329 0.000 2.417 220 V HA 0.554 4.674 4.120 -0.000 0.000 0.291 220 V C 0.232 176.103 176.094 -0.371 0.000 1.024 220 V CA -0.671 61.398 62.300 -0.384 0.000 0.861 220 V CB 1.784 33.251 31.823 -0.595 0.000 0.985 220 V HN 0.924 nan 8.190 nan 0.000 0.436 221 T N 6.217 120.703 114.554 -0.114 0.000 2.794 221 T HA 0.663 5.012 4.350 -0.000 0.000 0.280 221 T C -0.582 174.159 174.700 0.068 0.000 0.987 221 T CA -0.391 61.699 62.100 -0.017 0.000 0.993 221 T CB 1.346 70.215 68.868 0.001 0.000 0.939 221 T HN 0.216 nan 8.240 nan 0.000 0.449 222 L N 3.777 125.085 121.223 0.140 0.000 2.307 222 L HA 0.473 4.813 4.340 -0.000 0.000 0.284 222 L C -0.141 176.791 176.870 0.103 0.000 1.023 222 L CA -0.365 54.568 54.840 0.156 0.000 0.810 222 L CB 1.117 43.319 42.059 0.239 0.000 1.231 222 L HN 0.605 nan 8.230 nan 0.000 0.423 223 N N 1.946 120.693 118.700 0.078 0.000 2.573 223 N HA 0.628 5.368 4.740 -0.000 0.000 0.262 223 N C 0.210 175.754 175.510 0.056 0.000 1.029 223 N CA -0.263 52.823 53.050 0.060 0.000 0.882 223 N CB 1.771 40.286 38.487 0.046 0.000 1.204 223 N HN 0.734 nan 8.380 nan 0.000 0.519 224 G N 0.908 109.744 108.800 0.060 0.000 3.345 224 G HA2 0.328 4.288 3.960 -0.000 0.000 0.202 224 G HA3 0.328 4.288 3.960 -0.000 0.000 0.202 224 G C -0.862 174.070 174.900 0.054 0.000 1.740 224 G CA -0.033 45.102 45.100 0.058 0.000 0.806 224 G HN 0.433 nan 8.290 nan 0.000 0.718 225 E N -0.137 120.099 120.200 0.060 0.000 2.307 225 E HA 0.420 4.770 4.350 -0.000 0.000 0.280 225 E C -1.360 175.276 176.600 0.059 0.000 0.900 225 E CA -0.483 55.951 56.400 0.057 0.000 0.790 225 E CB 1.576 31.312 29.700 0.059 0.000 1.261 225 E HN 0.208 nan 8.360 nan 0.000 0.405 226 S N 4.153 119.882 115.700 0.049 0.000 2.443 226 S HA 0.264 4.734 4.470 -0.000 0.000 0.284 226 S C -0.185 174.443 174.600 0.047 0.000 1.206 226 S CA -0.418 57.808 58.200 0.043 0.000 1.074 226 S CB 0.064 63.282 63.200 0.031 0.000 0.963 226 S HN 0.419 nan 8.310 nan 0.000 0.501 227 N N 1.047 119.779 118.700 0.054 0.000 3.002 227 N HA 0.268 5.008 4.740 -0.000 0.000 0.331 227 N C -0.735 174.820 175.510 0.074 0.000 1.384 227 N CA -0.691 52.403 53.050 0.073 0.000 0.780 227 N CB 0.350 38.889 38.487 0.088 0.000 1.492 227 N HN 0.551 nan 8.380 nan 0.000 0.608 228 H N 0.503 119.579 119.070 0.011 0.000 2.610 228 H HA 0.291 4.847 4.556 -0.000 0.000 0.336 228 H C 0.342 175.670 175.328 -0.001 0.000 1.087 228 H CA -0.008 56.041 56.048 0.002 0.000 1.405 228 H CB 1.241 30.999 29.762 -0.007 0.000 1.460 228 H HN 0.667 nan 8.280 nan 0.000 0.538 229 A N 3.454 126.314 122.820 0.066 0.000 2.119 229 A HA -0.003 4.317 4.320 -0.000 0.000 0.217 229 A C 1.986 179.657 177.584 0.146 0.000 1.153 229 A CA 1.241 53.325 52.037 0.079 0.000 0.692 229 A CB -0.104 18.897 19.000 0.001 0.000 0.799 229 A HN 0.789 nan 8.150 nan 0.000 0.458 230 G N -1.264 107.735 108.800 0.332 0.000 2.798 230 G HA2 0.081 4.041 3.960 -0.000 0.000 0.200 230 G HA3 0.081 4.041 3.960 -0.000 0.000 0.200 230 G C 1.422 176.327 174.900 0.007 0.000 1.092 230 G CA 1.121 46.312 45.100 0.151 0.000 0.800 230 G HN 0.611 nan 8.290 nan 0.000 0.566 231 T N -0.753 113.727 114.554 -0.123 0.000 3.194 231 T HA 0.204 4.554 4.350 -0.000 0.000 0.251 231 T C 0.449 175.066 174.700 -0.139 0.000 1.132 231 T CA 0.385 62.348 62.100 -0.229 0.000 1.028 231 T CB -0.024 68.575 68.868 -0.447 0.000 0.976 231 T HN -0.021 nan 8.240 nan 0.000 0.535 232 T N 4.979 119.501 114.554 -0.054 0.000 2.842 232 T HA 0.442 4.792 4.350 -0.000 0.000 0.308 232 T C -2.418 172.244 174.700 -0.064 0.000 1.041 232 T CA -1.221 60.843 62.100 -0.059 0.000 0.964 232 T CB 1.564 70.451 68.868 0.032 0.000 0.972 232 T HN 0.223 nan 8.240 nan 0.000 0.460 236 Y N 1.630 121.945 120.300 0.026 0.000 2.507 236 Y HA 0.464 5.014 4.550 -0.000 0.000 0.254 236 Y C 1.508 177.430 175.900 0.037 0.000 1.171 236 Y CA -0.701 57.416 58.100 0.027 0.000 1.238 236 Y CB 0.344 38.817 38.460 0.022 0.000 1.148 236 Y HN -0.010 nan 8.280 nan 0.000 0.525 237 R N 0.470 121.083 120.500 0.189 0.000 2.528 237 R HA 0.549 4.889 4.340 -0.000 0.000 0.271 237 R C 0.009 176.380 176.300 0.119 0.000 1.056 237 R CA -0.608 55.575 56.100 0.139 0.000 1.117 237 R CB 0.912 31.285 30.300 0.121 0.000 1.085 237 R HN 0.025 nan 8.270 nan 0.000 0.530 238 R N 1.131 121.697 120.500 0.111 0.000 2.638 238 R HA 0.074 4.414 4.340 -0.000 0.000 0.261 238 R C -1.099 175.266 176.300 0.108 0.000 1.515 238 R CA -0.347 55.812 56.100 0.099 0.000 1.623 238 R CB 0.594 30.938 30.300 0.073 0.000 1.347 238 R HN 0.563 nan 8.270 nan 0.000 0.705 239 D N 0.935 121.423 120.400 0.148 0.000 2.412 239 D HA -0.057 4.583 4.640 -0.000 0.000 0.257 239 D C 0.912 177.301 176.300 0.149 0.000 1.217 239 D CA 0.918 55.015 54.000 0.161 0.000 0.897 239 D CB 1.516 42.452 40.800 0.227 0.000 1.132 239 D HN 0.173 nan 8.370 nan 0.000 0.493 240 T N 2.146 116.773 114.554 0.122 0.000 3.067 240 T HA -0.010 4.340 4.350 -0.000 0.000 0.261 240 T C 1.657 176.446 174.700 0.149 0.000 1.110 240 T CA 0.426 62.599 62.100 0.120 0.000 1.113 240 T CB 0.233 69.167 68.868 0.110 0.000 0.917 240 T HN 0.240 nan 8.240 nan 0.000 0.499 241 V N 0.284 120.292 119.914 0.158 0.000 3.174 241 V HA 0.127 4.246 4.120 -0.000 0.000 0.254 241 V C 1.730 177.964 176.094 0.232 0.000 1.120 241 V CA 0.807 63.220 62.300 0.189 0.000 1.114 241 V CB -0.506 31.399 31.823 0.138 0.000 0.756 241 V HN 0.676 nan 8.190 nan 0.000 0.467 242 Y N 1.115 121.451 120.300 0.059 0.000 2.184 242 Y HA -0.156 4.394 4.550 -0.000 0.000 0.290 242 Y C 2.450 178.347 175.900 -0.006 0.000 1.129 242 Y CA 1.326 59.439 58.100 0.021 0.000 1.144 242 Y CB -0.117 38.354 38.460 0.019 0.000 0.995 242 Y HN 0.213 nan 8.280 nan 0.000 0.513 243 A N 0.952 123.706 122.820 -0.109 0.000 1.892 243 A HA -0.292 4.028 4.320 -0.000 0.000 0.218 243 A C 2.079 179.556 177.584 -0.179 0.000 1.188 243 A CA 1.843 53.749 52.037 -0.218 0.000 0.631 243 A CB -1.639 17.322 19.000 -0.066 0.000 0.822 243 A HN 0.742 nan 8.150 nan 0.000 0.447 244 F N 1.617 121.451 119.950 -0.194 0.000 2.095 244 F HA -0.170 4.357 4.527 0.000 0.000 0.298 244 F C 2.475 178.054 175.800 -0.368 0.000 1.104 244 F CA 1.872 59.650 58.000 -0.370 0.000 1.232 244 F CB -0.705 38.080 39.000 -0.358 0.000 0.987 244 F HN 0.200 nan 8.300 nan 0.000 0.475 245 S N 0.562 115.972 115.700 -0.483 0.000 2.359 245 S HA -0.305 4.165 4.470 -0.000 0.000 0.223 245 S C 2.046 176.398 174.600 -0.414 0.000 1.039 245 S CA 1.746 59.676 58.200 -0.450 0.000 1.042 245 S CB -0.570 62.600 63.200 -0.050 0.000 0.915 245 S HN 0.399 nan 8.310 nan 0.000 0.439 246 R N 0.748 121.055 120.500 -0.321 0.000 2.083 246 R HA -0.015 4.325 4.340 -0.000 0.000 0.237 246 R C 2.205 178.286 176.300 -0.365 0.000 1.137 246 R CA 1.458 57.382 56.100 -0.294 0.000 0.951 246 R CB -0.418 29.652 30.300 -0.383 0.000 0.851 246 R HN 0.418 nan 8.270 nan 0.000 0.434 247 I N -0.607 119.688 120.570 -0.458 0.000 2.163 247 I HA -0.359 3.811 4.170 -0.000 0.000 0.240 247 I C 2.699 178.428 176.117 -0.647 0.000 1.081 247 I CA 1.223 62.253 61.300 -0.449 0.000 1.353 247 I CB -0.459 37.323 38.000 -0.363 0.000 1.054 247 I HN 0.428 nan 8.210 nan 0.000 0.407 248 C N 0.765 119.384 119.300 -1.135 0.000 2.436 248 C HA -0.259 4.201 4.460 -0.000 0.000 0.277 248 C C 2.925 177.525 174.990 -0.649 0.000 1.241 248 C CA 1.628 59.767 59.018 -1.465 0.000 1.721 248 C CB -1.295 25.357 27.740 -1.813 0.000 2.043 248 C HN 0.573 nan 8.230 nan 0.000 0.472 249 H N -0.313 118.425 119.070 -0.554 0.000 2.265 249 H HA -0.240 4.316 4.556 -0.000 0.000 0.295 249 H C 2.395 177.600 175.328 -0.205 0.000 1.084 249 H CA 2.328 58.197 56.048 -0.298 0.000 1.261 249 H CB -0.461 29.161 29.762 -0.233 0.000 1.360 249 H HN 0.603 nan 8.280 nan 0.000 0.487 250 Q N 0.075 119.658 119.800 -0.363 0.000 2.096 250 Q HA -0.123 4.217 4.340 -0.000 0.000 0.204 250 Q C 2.589 178.486 176.000 -0.171 0.000 0.982 250 Q CA 1.988 57.578 55.803 -0.355 0.000 0.850 250 Q CB 0.157 28.708 28.738 -0.312 0.000 0.901 250 Q HN 0.393 nan 8.270 nan 0.000 0.422 251 S N -0.618 115.001 115.700 -0.133 0.000 2.371 251 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 251 S C 1.932 176.615 174.600 0.139 0.000 1.029 251 S CA 1.123 59.324 58.200 0.002 0.000 0.978 251 S CB -0.134 63.105 63.200 0.065 0.000 0.833 251 S HN 0.207 nan 8.310 nan 0.000 0.466 252 V N 2.445 122.435 119.914 0.126 0.000 2.568 252 V HA -0.155 3.965 4.120 -0.000 0.000 0.253 252 V C 2.464 178.641 176.094 0.139 0.000 1.072 252 V CA 1.434 63.844 62.300 0.184 0.000 1.084 252 V CB -0.705 31.205 31.823 0.145 0.000 0.676 252 V HN 0.349 nan 8.190 nan 0.000 0.469 253 E N 0.750 121.002 120.200 0.086 0.000 2.007 253 E HA -0.201 4.149 4.350 -0.000 0.000 0.194 253 E C 2.244 178.899 176.600 0.092 0.000 0.999 253 E CA 1.295 57.735 56.400 0.066 0.000 0.811 253 E CB -0.402 29.299 29.700 0.001 0.000 0.762 253 E HN 0.575 nan 8.360 nan 0.000 0.450 254 K N 0.655 121.124 120.400 0.116 0.000 2.113 254 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 254 K C 2.136 178.891 176.600 0.258 0.000 1.047 254 K CA 1.292 57.694 56.287 0.192 0.000 0.928 254 K CB -0.212 32.422 32.500 0.224 0.000 0.716 254 K HN 0.086 nan 8.250 nan 0.000 0.446 255 A N 2.105 125.107 122.820 0.302 0.000 1.845 255 A HA -0.213 4.107 4.320 -0.000 0.000 0.215 255 A C 1.937 179.530 177.584 0.015 0.000 1.195 255 A CA 1.663 53.785 52.037 0.140 0.000 0.616 255 A CB -0.369 18.769 19.000 0.230 0.000 0.832 255 A HN 0.209 nan 8.150 nan 0.000 0.443 256 K N -0.539 119.898 120.400 0.062 0.000 2.147 256 K HA -0.093 4.227 4.320 -0.000 0.000 0.205 256 K C 1.314 177.929 176.600 0.025 0.000 1.049 256 K CA 0.719 57.030 56.287 0.040 0.000 0.936 256 K CB -0.127 32.405 32.500 0.054 0.000 0.722 256 K HN 0.317 nan 8.250 nan 0.000 0.446 260 D N 0.810 121.210 120.400 -0.001 0.000 2.515 260 D HA 0.105 4.745 4.640 -0.000 0.000 0.230 260 D C -0.962 175.298 176.300 -0.068 0.000 1.181 260 D CA -0.228 53.764 54.000 -0.014 0.000 0.875 260 D CB 0.997 41.816 40.800 0.031 0.000 1.213 260 D HN 0.252 nan 8.370 nan 0.000 0.478 261 P HA 0.058 nan 4.420 nan 0.000 0.255 261 P C 0.229 177.375 177.300 -0.257 0.000 1.301 261 P CA -0.247 62.645 63.100 -0.346 0.000 0.817 261 P CB 0.245 31.405 31.700 -0.900 0.000 1.259 262 L N 1.981 123.140 121.223 -0.106 0.000 2.455 262 L HA 0.149 4.489 4.340 -0.000 0.000 0.272 262 L C -0.049 176.813 176.870 -0.013 0.000 1.174 262 L CA -0.029 54.812 54.840 0.001 0.000 0.869 262 L CB 0.727 42.761 42.059 -0.041 0.000 1.130 262 L HN -0.111 nan 8.230 nan 0.000 0.474 263 V N 4.023 123.947 119.914 0.017 0.000 2.789 263 V HA 0.644 4.764 4.120 -0.000 0.000 0.311 263 V C -0.940 175.197 176.094 0.072 0.000 1.073 263 V CA -0.857 61.474 62.300 0.052 0.000 0.921 263 V CB 1.795 33.659 31.823 0.068 0.000 1.009 263 V HN 0.724 nan 8.190 nan 0.000 0.426 264 L N 2.961 124.245 121.223 0.101 0.000 2.431 264 L HA 0.871 5.211 4.340 -0.000 0.000 0.266 264 L C -0.640 176.290 176.870 0.100 0.000 0.978 264 L CA -0.001 54.910 54.840 0.118 0.000 0.822 264 L CB 2.694 44.894 42.059 0.234 0.000 1.310 264 L HN 1.071 nan 8.230 nan 0.000 0.409 265 T N 1.536 116.073 114.554 -0.029 0.000 2.903 265 T HA 0.553 4.903 4.350 -0.000 0.000 0.299 265 T C -0.831 173.734 174.700 -0.226 0.000 1.093 265 T CA -0.331 61.780 62.100 0.018 0.000 1.002 265 T CB 1.844 70.745 68.868 0.054 0.000 1.127 265 T HN 0.281 nan 8.240 nan 0.000 0.488 266 F N 1.043 121.114 119.950 0.201 0.000 2.646 266 F HA 0.440 4.967 4.527 -0.000 0.000 0.336 266 F C 1.376 177.317 175.800 0.234 0.000 1.437 266 F CA -0.972 57.203 58.000 0.292 0.000 1.142 266 F CB 0.702 39.917 39.000 0.358 0.000 1.530 266 F HN 0.848 nan 8.300 nan 0.000 0.591 267 G N 0.443 109.390 108.800 0.246 0.000 2.448 267 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.218 267 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.218 267 G C 0.554 175.549 174.900 0.159 0.000 1.135 267 G CA 0.269 45.479 45.100 0.184 0.000 0.784 267 G HN 0.297 nan 8.290 nan 0.000 0.543 268 K N -0.074 120.429 120.400 0.172 0.000 2.345 268 K HA 0.566 4.886 4.320 -0.000 0.000 0.255 268 K C -1.698 174.960 176.600 0.096 0.000 0.934 268 K CA -0.588 55.768 56.287 0.116 0.000 0.801 268 K CB 2.408 34.967 32.500 0.100 0.000 1.137 268 K HN -0.099 nan 8.250 nan 0.000 0.424 269 V N 3.068 122.984 119.914 0.004 0.000 2.686 269 V HA 0.350 4.470 4.120 -0.000 0.000 0.306 269 V C -1.260 174.797 176.094 -0.061 0.000 1.065 269 V CA -0.843 61.395 62.300 -0.102 0.000 0.894 269 V CB 1.861 33.465 31.823 -0.366 0.000 1.004 269 V HN 0.885 nan 8.190 nan 0.000 0.424 270 E N 4.664 124.840 120.200 -0.039 0.000 2.675 270 E HA 0.399 4.748 4.350 -0.000 0.000 0.236 270 E C -2.881 173.712 176.600 -0.010 0.000 1.059 270 E CA -1.529 54.861 56.400 -0.018 0.000 0.775 270 E CB 2.215 31.913 29.700 -0.003 0.000 1.356 270 E HN 0.474 nan 8.360 nan 0.000 0.403 271 P HA 0.286 nan 4.420 nan 0.000 0.282 271 P C -0.760 176.545 177.300 0.009 0.000 1.249 271 P CA -0.604 62.497 63.100 0.002 0.000 0.806 271 P CB 0.988 32.687 31.700 -0.001 0.000 0.984 272 R N 3.205 123.716 120.500 0.018 0.000 2.621 272 R HA 0.329 4.669 4.340 -0.000 0.000 0.292 272 R C -1.798 174.512 176.300 0.017 0.000 0.969 272 R CA -1.792 54.317 56.100 0.014 0.000 0.887 272 R CB 1.881 32.190 30.300 0.015 0.000 1.180 272 R HN 0.352 nan 8.270 nan 0.000 0.450 273 P HA -0.157 nan 4.420 nan 0.000 0.229 273 P C -0.551 176.748 177.300 -0.001 0.000 1.160 273 P CA 0.849 63.950 63.100 0.002 0.000 0.777 273 P CB 0.230 31.927 31.700 -0.004 0.000 0.814 274 N N 0.029 118.730 118.700 0.001 0.000 2.846 274 N HA -0.053 4.687 4.740 -0.000 0.000 0.249 274 N C -1.155 174.352 175.510 -0.006 0.000 1.090 274 N CA 0.365 53.414 53.050 -0.001 0.000 0.674 274 N CB -1.092 37.394 38.487 -0.002 0.000 0.938 274 N HN 0.278 nan 8.380 nan 0.000 0.559 275 T N -2.862 111.687 114.554 -0.009 0.000 2.971 275 T HA 0.272 4.622 4.350 -0.000 0.000 0.304 275 T C 1.038 175.725 174.700 -0.021 0.000 1.038 275 T CA -0.227 61.863 62.100 -0.017 0.000 1.007 275 T CB 1.998 70.850 68.868 -0.026 0.000 1.055 275 T HN 0.008 nan 8.240 nan 0.000 0.451 276 V N 2.154 122.057 119.914 -0.019 0.000 2.277 276 V HA -0.264 3.856 4.120 -0.000 0.000 0.255 276 V C 1.643 177.720 176.094 -0.029 0.000 1.074 276 V CA 2.849 65.138 62.300 -0.019 0.000 1.058 276 V CB -0.720 31.093 31.823 -0.016 0.000 0.656 276 V HN 1.056 nan 8.190 nan 0.000 0.449 277 N N -0.546 118.123 118.700 -0.052 0.000 2.320 277 N HA 0.137 4.877 4.740 -0.000 0.000 0.237 277 N C -0.550 174.882 175.510 -0.130 0.000 1.129 277 N CA 0.101 53.100 53.050 -0.085 0.000 0.854 277 N CB 0.579 39.002 38.487 -0.106 0.000 1.083 277 N HN 0.392 nan 8.380 nan 0.000 0.504 278 V N 0.844 120.711 119.914 -0.078 0.000 2.525 278 V HA 0.247 4.367 4.120 -0.000 0.000 0.299 278 V C -0.078 176.007 176.094 -0.016 0.000 1.034 278 V CA -1.026 61.234 62.300 -0.066 0.000 0.863 278 V CB 2.155 33.944 31.823 -0.056 0.000 0.999 278 V HN -0.047 nan 8.190 nan 0.000 0.423 279 V N 8.244 128.161 119.914 0.006 0.000 2.425 279 V HA 0.123 4.243 4.120 -0.000 0.000 0.276 279 V C -1.654 174.463 176.094 0.038 0.000 1.017 279 V CA -1.075 61.245 62.300 0.033 0.000 1.062 279 V CB 0.542 32.396 31.823 0.053 0.000 0.997 279 V HN 0.731 nan 8.190 nan 0.000 0.476 280 P HA 0.012 nan 4.420 nan 0.000 0.261 280 P C 0.844 178.177 177.300 0.056 0.000 1.183 280 P CA 0.489 63.615 63.100 0.044 0.000 0.761 280 P CB 1.022 32.752 31.700 0.049 0.000 0.785 281 G N 3.263 112.092 108.800 0.048 0.000 2.595 281 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.213 281 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.213 281 G C 0.498 175.432 174.900 0.057 0.000 1.141 281 G CA 0.330 45.461 45.100 0.052 0.000 0.806 281 G HN 0.509 nan 8.290 nan 0.000 0.530 282 K N -0.537 119.895 120.400 0.053 0.000 2.444 282 K HA 0.629 4.949 4.320 -0.000 0.000 0.252 282 K C -1.722 174.919 176.600 0.068 0.000 0.993 282 K CA -0.522 55.801 56.287 0.060 0.000 0.847 282 K CB 2.130 34.656 32.500 0.043 0.000 1.340 282 K HN -0.057 nan 8.250 nan 0.000 0.446 283 T N 1.608 116.217 114.554 0.092 0.000 3.705 283 T HA 0.195 4.545 4.350 -0.000 0.000 0.342 283 T C -1.588 173.201 174.700 0.149 0.000 1.043 283 T CA -0.617 61.547 62.100 0.106 0.000 1.071 283 T CB 1.489 70.434 68.868 0.128 0.000 1.124 283 T HN 0.547 nan 8.240 nan 0.000 0.467 284 T N 4.697 119.303 114.554 0.087 0.000 2.749 284 T HA 0.735 5.085 4.350 -0.000 0.000 0.287 284 T C -0.480 174.273 174.700 0.087 0.000 0.970 284 T CA -0.585 61.540 62.100 0.043 0.000 0.980 284 T CB 0.023 68.892 68.868 0.002 0.000 0.924 284 T HN 0.516 nan 8.240 nan 0.000 0.456 285 F N -0.032 119.926 119.950 0.012 0.000 2.629 285 F HA 0.879 5.406 4.527 -0.000 0.000 0.316 285 F C -0.258 175.617 175.800 0.125 0.000 1.081 285 F CA -1.101 56.903 58.000 0.008 0.000 0.954 285 F CB 1.383 40.325 39.000 -0.097 0.000 1.337 285 F HN 0.426 nan 8.300 nan 0.000 0.474 286 T N 1.158 115.874 114.554 0.271 0.000 2.905 286 T HA 0.821 5.171 4.350 -0.000 0.000 0.283 286 T C -1.189 173.631 174.700 0.200 0.000 1.031 286 T CA -0.710 61.489 62.100 0.165 0.000 1.002 286 T CB 1.097 70.078 68.868 0.187 0.000 1.200 286 T HN 0.623 nan 8.240 nan 0.000 0.560 287 I N 1.714 122.311 120.570 0.044 0.000 2.692 287 I HA 0.367 4.536 4.170 -0.000 0.000 0.293 287 I C -1.487 174.585 176.117 -0.075 0.000 1.200 287 I CA -0.807 60.381 61.300 -0.188 0.000 1.036 287 I CB 2.393 40.224 38.000 -0.282 0.000 1.258 287 I HN 0.571 nan 8.210 nan 0.000 0.421 288 D N 5.728 126.054 120.400 -0.123 0.000 2.421 288 D HA 0.283 4.923 4.640 -0.000 0.000 0.254 288 D C -1.717 174.574 176.300 -0.017 0.000 1.238 288 D CA -0.075 53.900 54.000 -0.042 0.000 0.919 288 D CB 1.918 42.714 40.800 -0.007 0.000 1.152 288 D HN 0.505 nan 8.370 nan 0.000 0.552 289 C N 4.949 124.265 119.300 0.027 0.000 2.379 289 C HA 0.691 5.151 4.460 -0.000 0.000 0.323 289 C C -0.522 174.510 174.990 0.071 0.000 1.262 289 C CA -0.433 58.635 59.018 0.083 0.000 1.581 289 C CB 0.384 28.226 27.740 0.170 0.000 2.221 289 C HN 0.634 nan 8.230 nan 0.000 0.497 290 R N 4.027 124.572 120.500 0.075 0.000 2.673 290 R HA 0.582 4.922 4.340 -0.000 0.000 0.281 290 R C -1.219 175.132 176.300 0.085 0.000 0.991 290 R CA -0.697 55.442 56.100 0.066 0.000 0.896 290 R CB 1.982 32.312 30.300 0.050 0.000 1.201 290 R HN 0.837 nan 8.270 nan 0.000 0.457 291 H N 0.385 119.431 119.070 -0.038 0.000 3.042 291 H HA 0.082 4.638 4.556 -0.000 0.000 0.346 291 H C -0.007 175.268 175.328 -0.089 0.000 1.294 291 H CA -0.060 55.934 56.048 -0.090 0.000 1.141 291 H CB 2.476 32.184 29.762 -0.090 0.000 1.872 291 H HN 0.722 nan 8.280 nan 0.000 0.541 292 T N -0.759 113.581 114.554 -0.356 0.000 3.113 292 T HA 0.041 4.391 4.350 -0.000 0.000 0.256 292 T C 0.333 175.078 174.700 0.075 0.000 1.131 292 T CA 0.367 62.390 62.100 -0.129 0.000 1.074 292 T CB -0.067 68.650 68.868 -0.252 0.000 0.944 292 T HN 0.416 nan 8.240 nan 0.000 0.516 293 D N 0.085 120.693 120.400 0.346 0.000 2.425 293 D HA 0.656 5.296 4.640 -0.000 0.000 0.240 293 D C 1.162 177.519 176.300 0.094 0.000 1.080 293 D CA -0.317 53.789 54.000 0.177 0.000 0.836 293 D CB 1.293 42.184 40.800 0.153 0.000 1.125 293 D HN 0.050 nan 8.370 nan 0.000 0.525 294 A N 3.503 126.351 122.820 0.046 0.000 2.024 294 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 294 A C 2.040 179.624 177.584 0.001 0.000 1.164 294 A CA 1.826 53.876 52.037 0.022 0.000 0.643 294 A CB -0.541 18.466 19.000 0.010 0.000 0.806 294 A HN 0.647 nan 8.150 nan 0.000 0.451 295 A N -0.683 122.131 122.820 -0.011 0.000 1.874 295 A HA 0.097 4.417 4.320 -0.000 0.000 0.214 295 A C 2.163 179.717 177.584 -0.050 0.000 1.189 295 A CA 1.434 53.458 52.037 -0.022 0.000 0.615 295 A CB -0.865 18.124 19.000 -0.018 0.000 0.830 295 A HN 0.368 nan 8.150 nan 0.000 0.443 296 V N -0.079 119.759 119.914 -0.127 0.000 2.392 296 V HA -0.246 3.874 4.120 -0.000 0.000 0.249 296 V C 2.513 178.489 176.094 -0.196 0.000 1.059 296 V CA 2.017 64.160 62.300 -0.261 0.000 1.051 296 V CB -0.806 30.611 31.823 -0.676 0.000 0.658 296 V HN 0.564 nan 8.190 nan 0.000 0.455 297 L N 0.078 121.220 121.223 -0.134 0.000 2.056 297 L HA -0.118 4.222 4.340 -0.000 0.000 0.207 297 L C 2.579 179.499 176.870 0.084 0.000 1.078 297 L CA 2.144 56.992 54.840 0.014 0.000 0.749 297 L CB -0.541 41.551 42.059 0.055 0.000 0.901 297 L HN 0.214 nan 8.230 nan 0.000 0.433 298 R N -0.870 119.656 120.500 0.044 0.000 2.062 298 R HA -0.109 4.231 4.340 -0.000 0.000 0.226 298 R C 1.897 178.230 176.300 0.056 0.000 1.125 298 R CA 1.463 57.592 56.100 0.047 0.000 0.966 298 R CB -0.235 30.076 30.300 0.018 0.000 0.861 298 R HN 0.350 nan 8.270 nan 0.000 0.433 299 D N 0.113 120.541 120.400 0.046 0.000 2.123 299 D HA -0.200 4.440 4.640 -0.000 0.000 0.196 299 D C 1.566 177.913 176.300 0.078 0.000 0.992 299 D CA 1.137 55.164 54.000 0.046 0.000 0.833 299 D CB -0.304 40.517 40.800 0.034 0.000 0.954 299 D HN 0.196 nan 8.370 nan 0.000 0.455 300 F N 1.897 121.821 119.950 -0.043 0.000 2.084 300 F HA -0.189 4.338 4.527 -0.000 0.000 0.296 300 F C 2.470 178.267 175.800 -0.005 0.000 1.111 300 F CA 2.059 60.039 58.000 -0.032 0.000 1.224 300 F CB -0.743 38.225 39.000 -0.052 0.000 0.991 300 F HN -0.042 nan 8.300 nan 0.000 0.471 301 T N -1.510 113.090 114.554 0.076 0.000 2.881 301 T HA -0.227 4.123 4.350 -0.000 0.000 0.270 301 T C 1.658 176.322 174.700 -0.059 0.000 1.068 301 T CA 1.618 63.715 62.100 -0.005 0.000 1.131 301 T CB -0.578 68.422 68.868 0.220 0.000 0.871 301 T HN 0.476 nan 8.240 nan 0.000 0.479 302 Q N 0.329 120.113 119.800 -0.027 0.000 2.269 302 Q HA 0.066 4.406 4.340 -0.000 0.000 0.201 302 Q C 2.508 178.454 176.000 -0.090 0.000 0.946 302 Q CA 0.572 56.360 55.803 -0.025 0.000 0.877 302 Q CB -0.131 28.610 28.738 0.005 0.000 0.963 302 Q HN 0.604 nan 8.270 nan 0.000 0.472 303 Q N 0.531 120.240 119.800 -0.150 0.000 2.119 303 Q HA -0.169 4.171 4.340 -0.000 0.000 0.201 303 Q C 1.854 177.712 176.000 -0.236 0.000 0.972 303 Q CA 0.856 56.554 55.803 -0.175 0.000 0.847 303 Q CB 0.164 28.779 28.738 -0.204 0.000 0.903 303 Q HN 0.278 nan 8.270 nan 0.000 0.433 304 L N 1.009 122.022 121.223 -0.351 0.000 2.027 304 L HA -0.169 4.171 4.340 -0.000 0.000 0.206 304 L C 2.049 178.808 176.870 -0.185 0.000 1.074 304 L CA 1.774 56.424 54.840 -0.316 0.000 0.745 304 L CB -0.350 41.470 42.059 -0.398 0.000 0.898 304 L HN 0.200 nan 8.230 nan 0.000 0.433 305 E N -0.727 119.377 120.200 -0.159 0.000 2.130 305 E HA -0.246 4.104 4.350 -0.000 0.000 0.196 305 E C 1.800 178.365 176.600 -0.058 0.000 0.998 305 E CA 1.283 57.628 56.400 -0.090 0.000 0.806 305 E CB -0.147 29.540 29.700 -0.021 0.000 0.738 305 E HN 0.489 nan 8.360 nan 0.000 0.459 306 N N 0.869 119.529 118.700 -0.068 0.000 2.171 306 N HA -0.069 4.671 4.740 -0.000 0.000 0.184 306 N C 0.420 175.894 175.510 -0.060 0.000 1.021 306 N CA 0.725 53.743 53.050 -0.053 0.000 0.854 306 N CB -0.222 38.234 38.487 -0.052 0.000 0.994 306 N HN 0.131 nan 8.380 nan 0.000 0.426 310 A N 2.293 125.094 122.820 -0.031 0.000 1.873 310 A HA 0.115 4.435 4.320 -0.000 0.000 0.215 310 A C 2.086 179.643 177.584 -0.045 0.000 1.186 310 A CA 1.409 53.424 52.037 -0.037 0.000 0.616 310 A CB -0.494 18.479 19.000 -0.045 0.000 0.823 310 A HN 0.238 nan 8.150 nan 0.000 0.442 311 I N -0.809 119.725 120.570 -0.059 0.000 2.493 311 I HA -0.271 3.899 4.170 -0.000 0.000 0.254 311 I C 2.058 178.135 176.117 -0.067 0.000 1.160 311 I CA 0.751 62.002 61.300 -0.081 0.000 1.445 311 I CB -0.198 37.735 38.000 -0.112 0.000 1.086 311 I HN 0.388 nan 8.210 nan 0.000 0.433 312 C N -0.207 119.071 119.300 -0.036 0.000 2.527 312 C HA -0.041 4.419 4.460 -0.000 0.000 0.280 312 C C 2.418 177.401 174.990 -0.011 0.000 1.353 312 C CA 0.366 59.375 59.018 -0.016 0.000 1.749 312 C CB -0.632 27.115 27.740 0.011 0.000 2.088 312 C HN 0.516 nan 8.230 nan 0.000 0.508 313 D N 1.184 121.576 120.400 -0.013 0.000 2.219 313 D HA -0.091 4.549 4.640 -0.000 0.000 0.205 313 D C 1.224 177.516 176.300 -0.014 0.000 0.970 313 D CA 0.749 54.743 54.000 -0.010 0.000 0.851 313 D CB -0.082 40.712 40.800 -0.011 0.000 0.943 313 D HN 0.625 nan 8.370 nan 0.000 0.488 317 I N 0.509 121.090 120.570 0.017 0.000 2.474 317 I HA 0.636 4.806 4.170 -0.000 0.000 0.294 317 I C 1.046 177.181 176.117 0.031 0.000 1.005 317 I CA -1.169 60.149 61.300 0.030 0.000 1.113 317 I CB 2.208 40.230 38.000 0.036 0.000 1.289 317 I HN 0.109 nan 8.210 nan 0.000 0.436 318 G N 6.276 115.097 108.800 0.036 0.000 2.377 318 G HA2 0.706 4.666 3.960 -0.000 0.000 0.299 318 G HA3 0.706 4.666 3.960 -0.000 0.000 0.299 318 G C -0.630 174.297 174.900 0.046 0.000 1.150 318 G CA -0.410 44.711 45.100 0.034 0.000 0.847 318 G HN 0.695 nan 8.290 nan 0.000 0.501 319 I N -1.220 119.376 120.570 0.043 0.000 2.865 319 I HA 0.723 4.893 4.170 -0.000 0.000 0.302 319 I C -1.908 174.232 176.117 0.038 0.000 1.140 319 I CA -1.292 60.039 61.300 0.051 0.000 1.021 319 I CB 3.002 41.044 38.000 0.070 0.000 1.233 319 I HN 0.363 nan 8.210 nan 0.000 0.427 320 D N 4.875 125.294 120.400 0.031 0.000 2.481 320 D HA 0.538 5.178 4.640 -0.000 0.000 0.246 320 D C -1.153 175.163 176.300 0.027 0.000 1.109 320 D CA -0.273 53.744 54.000 0.027 0.000 0.845 320 D CB 1.506 42.318 40.800 0.021 0.000 1.160 320 D HN 0.595 nan 8.370 nan 0.000 0.534 321 I N 2.866 123.467 120.570 0.051 0.000 2.336 321 I HA 0.287 4.457 4.170 -0.000 0.000 0.292 321 I C -0.441 175.750 176.117 0.124 0.000 0.991 321 I CA -0.724 60.630 61.300 0.091 0.000 1.227 321 I CB 1.548 39.617 38.000 0.114 0.000 1.366 321 I HN 0.344 nan 8.210 nan 0.000 0.466 322 D N 7.471 127.967 120.400 0.160 0.000 2.454 322 D HA 0.210 4.850 4.640 -0.000 0.000 0.247 322 D C -0.734 175.627 176.300 0.101 0.000 1.129 322 D CA -0.333 53.749 54.000 0.137 0.000 0.877 322 D CB 1.189 42.072 40.800 0.139 0.000 1.082 322 D HN 0.397 nan 8.370 nan 0.000 0.537 323 L N 6.177 127.337 121.223 -0.105 0.000 2.399 323 L HA 0.263 4.603 4.340 -0.000 0.000 0.257 323 L C 0.351 177.027 176.870 -0.324 0.000 1.236 323 L CA -0.726 53.772 54.840 -0.569 0.000 1.144 323 L CB -0.311 41.336 42.059 -0.686 0.000 1.379 323 L HN 0.474 nan 8.230 nan 0.000 0.414 327 E N 1.395 121.543 120.200 -0.087 0.000 2.183 327 E HA 0.382 4.731 4.350 -0.000 0.000 0.271 327 E C -0.324 176.259 176.600 -0.029 0.000 0.919 327 E CA -0.491 55.882 56.400 -0.045 0.000 0.781 327 E CB 1.414 31.098 29.700 -0.026 0.000 1.140 327 E HN 0.209 nan 8.360 nan 0.000 0.402 328 E N 3.387 123.573 120.200 -0.022 0.000 2.343 328 E HA 0.243 4.593 4.350 -0.000 0.000 0.269 328 E C -2.028 174.571 176.600 -0.001 0.000 1.047 328 E CA -1.706 54.688 56.400 -0.011 0.000 0.874 328 E CB 0.424 30.114 29.700 -0.016 0.000 1.033 328 E HN 0.312 nan 8.360 nan 0.000 0.409 329 P HA -0.004 nan 4.420 nan 0.000 0.270 329 P C -0.883 176.423 177.300 0.009 0.000 1.227 329 P CA 0.008 63.118 63.100 0.017 0.000 0.788 329 P CB 0.521 32.236 31.700 0.024 0.000 0.926 330 V N 2.940 122.864 119.914 0.017 0.000 2.532 330 V HA 0.339 4.459 4.120 -0.000 0.000 0.294 330 V C -2.091 174.016 176.094 0.021 0.000 1.036 330 V CA -1.382 60.925 62.300 0.012 0.000 0.876 330 V CB 1.833 33.664 31.823 0.013 0.000 1.012 330 V HN 0.599 nan 8.190 nan 0.000 0.432 334 K N 1.524 121.925 120.400 0.002 0.000 2.032 334 K HA -0.170 4.150 4.320 -0.000 0.000 0.209 334 K C 1.000 177.599 176.600 -0.002 0.000 1.048 334 K CA 1.807 58.094 56.287 0.000 0.000 0.927 334 K CB 0.118 32.619 32.500 0.002 0.000 0.712 334 K HN 0.462 nan 8.250 nan 0.000 0.441 335 E N 0.963 121.162 120.200 -0.001 0.000 2.038 335 E HA -0.151 4.199 4.350 -0.000 0.000 0.195 335 E C 1.928 178.524 176.600 -0.007 0.000 1.000 335 E CA 1.109 57.507 56.400 -0.003 0.000 0.803 335 E CB -0.274 29.424 29.700 -0.002 0.000 0.750 335 E HN 0.191 nan 8.360 nan 0.000 0.448 336 L N -0.055 121.165 121.223 -0.006 0.000 2.079 336 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 336 L C 2.244 179.098 176.870 -0.027 0.000 1.081 336 L CA 0.714 55.546 54.840 -0.013 0.000 0.752 336 L CB -0.425 41.629 42.059 -0.009 0.000 0.896 336 L HN 0.082 nan 8.230 nan 0.000 0.433 337 V N -0.128 119.771 119.914 -0.025 0.000 2.307 337 V HA -0.249 3.871 4.120 -0.000 0.000 0.245 337 V C 2.741 178.815 176.094 -0.034 0.000 1.045 337 V CA 1.679 63.959 62.300 -0.033 0.000 1.024 337 V CB -0.852 30.957 31.823 -0.022 0.000 0.651 337 V HN 0.463 nan 8.190 nan 0.000 0.449 338 A N 0.178 122.986 122.820 -0.021 0.000 1.851 338 A HA -0.273 4.047 4.320 -0.000 0.000 0.216 338 A C 2.409 179.974 177.584 -0.031 0.000 1.195 338 A CA 2.778 54.804 52.037 -0.018 0.000 0.622 338 A CB -1.347 17.648 19.000 -0.007 0.000 0.831 338 A HN 0.476 nan 8.150 nan 0.000 0.444 339 T N 0.054 114.593 114.554 -0.025 0.000 2.721 339 T HA -0.215 4.135 4.350 -0.000 0.000 0.268 339 T C 1.770 176.443 174.700 -0.045 0.000 1.038 339 T CA 1.718 63.804 62.100 -0.025 0.000 1.145 339 T CB -0.442 68.418 68.868 -0.014 0.000 0.858 339 T HN 0.307 nan 8.240 nan 0.000 0.459 340 L N 1.058 122.244 121.223 -0.062 0.000 1.961 340 L HA -0.070 4.270 4.340 -0.000 0.000 0.209 340 L C 2.649 179.421 176.870 -0.163 0.000 1.075 340 L CA 2.038 56.819 54.840 -0.098 0.000 0.749 340 L CB -1.406 40.594 42.059 -0.098 0.000 0.890 340 L HN 0.195 nan 8.230 nan 0.000 0.433 341 T N -0.792 113.659 114.554 -0.173 0.000 2.721 341 T HA -0.312 4.038 4.350 -0.000 0.000 0.268 341 T C 1.745 176.313 174.700 -0.220 0.000 1.038 341 T CA 1.842 63.784 62.100 -0.263 0.000 1.145 341 T CB -0.400 68.410 68.868 -0.096 0.000 0.858 341 T HN 0.484 nan 8.240 nan 0.000 0.459 342 E N 0.752 120.886 120.200 -0.109 0.000 2.110 342 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 342 E C 2.001 178.557 176.600 -0.074 0.000 0.988 342 E CA 0.951 57.313 56.400 -0.062 0.000 0.804 342 E CB -0.134 29.549 29.700 -0.028 0.000 0.745 342 E HN 0.554 nan 8.360 nan 0.000 0.458 343 L N -1.259 119.906 121.223 -0.096 0.000 2.418 343 L HA 0.134 4.474 4.340 -0.000 0.000 0.218 343 L C 1.757 178.552 176.870 -0.124 0.000 1.125 343 L CA 0.865 55.659 54.840 -0.077 0.000 0.835 343 L CB -0.445 41.585 42.059 -0.048 0.000 0.953 343 L HN 0.052 nan 8.230 nan 0.000 0.454 344 C N 0.149 119.295 119.300 -0.257 0.000 2.539 344 C HA 0.136 4.596 4.460 -0.000 0.000 0.271 344 C C 2.305 177.163 174.990 -0.220 0.000 1.412 344 C CA 0.148 58.930 59.018 -0.393 0.000 1.729 344 C CB -0.921 26.212 27.740 -1.012 0.000 1.739 344 C HN 0.596 nan 8.230 nan 0.000 0.570 345 E N 0.376 120.510 120.200 -0.111 0.000 2.307 345 E HA 0.019 4.369 4.350 -0.000 0.000 0.192 345 E C 2.126 178.736 176.600 0.017 0.000 0.967 345 E CA 0.010 56.425 56.400 0.024 0.000 1.042 345 E CB -0.614 29.108 29.700 0.037 0.000 1.126 345 E HN 0.481 nan 8.360 nan 0.000 0.484 346 R N 1.249 121.749 120.500 -0.001 0.000 2.204 346 R HA -0.151 4.188 4.340 -0.000 0.000 0.253 346 R C 0.635 176.939 176.300 0.006 0.000 1.172 346 R CA 1.293 57.397 56.100 0.007 0.000 0.994 346 R CB 0.165 30.468 30.300 0.004 0.000 0.874 346 R HN -0.114 nan 8.270 nan 0.000 0.462 347 E N 1.493 121.691 120.200 -0.003 0.000 2.149 347 E HA 0.102 4.452 4.350 -0.000 0.000 0.255 347 E C -1.271 175.339 176.600 0.017 0.000 0.888 347 E CA -0.625 55.775 56.400 0.000 0.000 0.742 347 E CB 1.099 30.791 29.700 -0.014 0.000 1.164 347 E HN 0.147 nan 8.360 nan 0.000 0.422 348 K N 3.962 124.381 120.400 0.033 0.000 2.320 348 K HA 0.051 4.370 4.320 -0.000 0.000 0.273 348 K C 0.057 176.700 176.600 0.071 0.000 1.146 348 K CA 0.568 56.889 56.287 0.057 0.000 1.144 348 K CB 0.068 32.594 32.500 0.043 0.000 0.878 348 K HN 0.357 nan 8.250 nan 0.000 0.458 349 L N 1.767 123.064 121.223 0.124 0.000 2.279 349 L HA 0.324 4.664 4.340 -0.000 0.000 0.262 349 L C 0.137 177.133 176.870 0.211 0.000 1.019 349 L CA -1.193 53.734 54.840 0.146 0.000 0.823 349 L CB 1.588 43.721 42.059 0.123 0.000 1.358 349 L HN 0.463 nan 8.230 nan 0.000 0.432 350 N N 0.972 119.762 118.700 0.149 0.000 3.105 350 N HA 0.175 4.915 4.740 -0.000 0.000 0.256 350 N C -1.169 174.421 175.510 0.134 0.000 1.174 350 N CA -0.226 52.879 53.050 0.093 0.000 1.030 350 N CB -0.205 38.309 38.487 0.045 0.000 1.305 350 N HN 0.407 nan 8.380 nan 0.000 0.509 351 Y N -0.273 120.033 120.300 0.010 0.000 2.631 351 Y HA 0.705 5.255 4.550 -0.000 0.000 0.328 351 Y C -0.275 175.633 175.900 0.014 0.000 1.118 351 Y CA -1.424 56.684 58.100 0.013 0.000 1.206 351 Y CB 1.207 39.672 38.460 0.009 0.000 1.337 351 Y HN 0.131 nan 8.280 nan 0.000 0.515 352 R N 2.719 123.280 120.500 0.102 0.000 2.549 352 R HA 0.503 4.843 4.340 -0.000 0.000 0.291 352 R C -1.859 174.516 176.300 0.126 0.000 1.164 352 R CA -0.647 55.449 56.100 -0.007 0.000 0.973 352 R CB 1.842 32.141 30.300 -0.003 0.000 1.210 352 R HN 0.937 nan 8.270 nan 0.000 0.422 356 S N -0.603 115.200 115.700 0.172 0.000 2.596 356 S HA 0.470 4.940 4.470 -0.000 0.000 0.318 356 S C 0.757 175.551 174.600 0.324 0.000 1.097 356 S CA 0.081 58.449 58.200 0.280 0.000 1.080 356 S CB 0.560 63.970 63.200 0.350 0.000 0.991 356 S HN 0.862 nan 8.310 nan 0.000 0.471 357 G N 2.849 111.798 108.800 0.249 0.000 3.026 357 G HA2 0.494 4.454 3.960 -0.000 0.000 0.208 357 G HA3 0.494 4.454 3.960 -0.000 0.000 0.208 357 G C 0.311 175.293 174.900 0.135 0.000 1.169 357 G CA 0.346 45.572 45.100 0.209 0.000 0.788 357 G HN 0.973 nan 8.290 nan 0.000 0.533 358 A N -0.838 122.063 122.820 0.134 0.000 2.454 358 A HA 0.811 5.131 4.320 -0.000 0.000 0.302 358 A C 0.179 177.669 177.584 -0.156 0.000 1.079 358 A CA -0.105 51.921 52.037 -0.019 0.000 0.731 358 A CB 1.327 20.293 19.000 -0.056 0.000 1.299 358 A HN 0.514 nan 8.150 nan 0.000 0.413 359 G N 0.490 109.174 108.800 -0.194 0.000 2.420 359 G HA2 0.586 4.546 3.960 -0.000 0.000 0.284 359 G HA3 0.586 4.546 3.960 -0.000 0.000 0.284 359 G C -0.482 174.238 174.900 -0.299 0.000 1.177 359 G CA -0.173 44.871 45.100 -0.093 0.000 0.841 359 G HN 0.727 nan 8.290 nan 0.000 0.527 360 H N -0.008 119.239 119.070 0.295 0.000 2.931 360 H HA 0.247 4.803 4.556 -0.000 0.000 0.331 360 H C 0.138 175.766 175.328 0.501 0.000 1.273 360 H CA -0.700 55.546 56.048 0.329 0.000 1.171 360 H CB 1.997 31.872 29.762 0.187 0.000 1.898 360 H HN 0.428 nan 8.280 nan 0.000 0.562 361 D N 0.674 121.505 120.400 0.717 0.000 2.219 361 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 361 D C 1.713 178.339 176.300 0.544 0.000 0.970 361 D CA 0.995 55.378 54.000 0.638 0.000 0.851 361 D CB -0.005 41.195 40.800 0.667 0.000 0.943 361 D HN 0.561 nan 8.370 nan 0.000 0.488 362 A N 1.370 124.533 122.820 0.572 0.000 2.125 362 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 362 A C 2.122 179.916 177.584 0.349 0.000 1.156 362 A CA 1.371 53.745 52.037 0.560 0.000 0.671 362 A CB -0.571 18.650 19.000 0.368 0.000 0.794 362 A HN 0.406 nan 8.150 nan 0.000 0.459 363 Q N -0.711 119.222 119.800 0.222 0.000 2.245 363 Q HA -0.033 4.307 4.340 -0.000 0.000 0.201 363 Q C 1.452 177.414 176.000 -0.063 0.000 0.955 363 Q CA 1.005 56.848 55.803 0.066 0.000 0.870 363 Q CB -0.236 28.520 28.738 0.029 0.000 0.945 363 Q HN 0.480 nan 8.270 nan 0.000 0.461 364 I N 0.032 120.523 120.570 -0.131 0.000 2.617 364 I HA -0.058 4.112 4.170 -0.000 0.000 0.256 364 I C 1.674 177.583 176.117 -0.347 0.000 1.167 364 I CA 0.762 61.892 61.300 -0.282 0.000 1.469 364 I CB -0.939 36.853 38.000 -0.347 0.000 1.098 364 I HN 0.115 nan 8.210 nan 0.000 0.436 365 F N 1.528 121.330 119.950 -0.246 0.000 2.118 365 F HA -0.030 4.497 4.527 -0.000 0.000 0.293 365 F C 2.681 178.328 175.800 -0.256 0.000 1.102 365 F CA 1.359 59.172 58.000 -0.312 0.000 1.247 365 F CB -0.837 38.107 39.000 -0.094 0.000 1.017 365 F HN 0.001 nan 8.300 nan 0.000 0.475 366 A N 1.119 124.006 122.820 0.112 0.000 1.894 366 A HA -0.262 4.058 4.320 -0.000 0.000 0.220 366 A C -0.086 177.470 177.584 -0.046 0.000 1.237 366 A CA 2.507 54.575 52.037 0.051 0.000 0.660 366 A CB -2.393 16.638 19.000 0.052 0.000 0.835 366 A HN 0.309 nan 8.150 nan 0.000 0.461 367 P HA -0.090 nan 4.420 nan 0.000 0.226 367 P C 0.843 178.043 177.300 -0.167 0.000 1.153 367 P CA 1.155 64.180 63.100 -0.126 0.000 0.777 367 P CB -0.008 31.611 31.700 -0.135 0.000 0.794 368 R N 0.066 120.391 120.500 -0.292 0.000 2.103 368 R HA 0.137 4.477 4.340 -0.000 0.000 0.212 368 R C 1.057 177.284 176.300 -0.122 0.000 1.107 368 R CA 0.732 56.647 56.100 -0.309 0.000 1.025 368 R CB -0.889 28.957 30.300 -0.757 0.000 0.929 368 R HN 0.158 nan 8.270 nan 0.000 0.456 369 V N -1.275 118.604 119.914 -0.058 0.000 2.823 369 V HA 0.620 4.740 4.120 -0.000 0.000 0.312 369 V C -2.661 173.512 176.094 0.132 0.000 1.072 369 V CA -3.131 59.235 62.300 0.109 0.000 0.937 369 V CB 2.471 34.459 31.823 0.274 0.000 1.013 369 V HN -0.005 nan 8.190 nan 0.000 0.430 370 P HA 0.208 nan 4.420 nan 0.000 0.262 370 P C -0.128 177.258 177.300 0.142 0.000 1.199 370 P CA 0.786 63.943 63.100 0.095 0.000 0.763 370 P CB 0.502 32.240 31.700 0.063 0.000 0.790 371 T N 1.101 115.733 114.554 0.130 0.000 2.901 371 T HA 0.750 5.099 4.350 -0.000 0.000 0.293 371 T C -0.129 174.594 174.700 0.040 0.000 1.084 371 T CA -0.582 61.603 62.100 0.141 0.000 1.008 371 T CB 1.259 70.313 68.868 0.310 0.000 1.170 371 T HN 0.773 nan 8.240 nan 0.000 0.509 375 F N 6.150 126.105 119.950 0.007 0.000 2.425 375 F HA 0.673 5.200 4.527 -0.000 0.000 0.331 375 F C 0.403 176.217 175.800 0.023 0.000 1.085 375 F CA -1.314 56.700 58.000 0.024 0.000 1.028 375 F CB 1.746 40.759 39.000 0.023 0.000 1.177 375 F HN 0.185 nan 8.300 nan 0.000 0.487 376 I N 0.815 121.478 120.570 0.154 0.000 2.646 376 I HA 0.613 4.783 4.170 -0.000 0.000 0.299 376 I C -2.911 173.185 176.117 -0.035 0.000 1.036 376 I CA -2.752 58.574 61.300 0.044 0.000 1.074 376 I CB 2.030 40.023 38.000 -0.011 0.000 1.258 376 I HN 0.229 nan 8.210 nan 0.000 0.430 377 P HA 0.094 nan 4.420 nan 0.000 0.271 377 P C -0.773 176.466 177.300 -0.102 0.000 1.238 377 P CA -0.124 62.941 63.100 -0.057 0.000 0.794 377 P CB 0.486 32.165 31.700 -0.036 0.000 0.959 378 S N 0.329 115.973 115.700 -0.093 0.000 2.733 378 S HA 0.414 4.884 4.470 -0.000 0.000 0.294 378 S C -0.076 174.484 174.600 -0.065 0.000 1.149 378 S CA -0.643 57.499 58.200 -0.097 0.000 1.034 378 S CB -0.057 63.083 63.200 -0.100 0.000 1.015 378 S HN 0.315 nan 8.310 nan 0.000 0.486 379 I N 1.673 122.205 120.570 -0.063 0.000 2.587 379 I HA 0.283 4.453 4.170 -0.000 0.000 0.284 379 I C 0.187 176.284 176.117 -0.033 0.000 1.134 379 I CA -0.065 61.208 61.300 -0.044 0.000 1.410 379 I CB -0.067 37.906 38.000 -0.044 0.000 1.392 379 I HN 0.621 nan 8.210 nan 0.000 0.545 380 N N 4.330 123.017 118.700 -0.022 0.000 2.782 380 N HA -0.183 4.557 4.740 -0.000 0.000 0.251 380 N C 1.046 176.552 175.510 -0.006 0.000 1.101 380 N CA 1.270 54.313 53.050 -0.011 0.000 0.764 380 N CB -1.495 36.986 38.487 -0.009 0.000 1.122 380 N HN 1.287 nan 8.380 nan 0.000 0.561 381 G N -0.383 108.409 108.800 -0.014 0.000 2.337 381 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.290 381 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.290 381 G C 0.296 175.200 174.900 0.007 0.000 1.003 381 G CA 0.663 45.759 45.100 -0.006 0.000 0.825 381 G HN 0.519 nan 8.290 nan 0.000 0.509 382 I N 0.181 120.749 120.570 -0.003 0.000 2.519 382 I HA 0.642 4.812 4.170 -0.000 0.000 0.287 382 I C 0.650 176.768 176.117 0.002 0.000 1.047 382 I CA 0.089 61.393 61.300 0.008 0.000 1.381 382 I CB 1.213 39.211 38.000 -0.004 0.000 1.417 382 I HN 0.214 nan 8.210 nan 0.000 0.540 383 S N 4.506 120.227 115.700 0.034 0.000 2.578 383 S HA 0.338 4.808 4.470 -0.000 0.000 0.272 383 S C -0.503 174.148 174.600 0.086 0.000 1.145 383 S CA -0.486 57.718 58.200 0.006 0.000 0.835 383 S CB 0.685 63.916 63.200 0.051 0.000 1.104 383 S HN 0.798 nan 8.310 nan 0.000 0.458 384 H N 1.082 120.181 119.070 0.049 0.000 2.692 384 H HA -0.133 4.423 4.556 -0.000 0.000 0.316 384 H C -0.216 175.128 175.328 0.028 0.000 1.176 384 H CA 1.441 57.517 56.048 0.046 0.000 1.142 384 H CB -1.476 28.313 29.762 0.045 0.000 1.475 384 H HN 0.597 nan 8.280 nan 0.000 0.423 385 N N -0.077 118.662 118.700 0.064 0.000 2.846 385 N HA 0.038 4.778 4.740 -0.000 0.000 0.248 385 N C -2.406 173.110 175.510 0.009 0.000 1.097 385 N CA -0.997 52.078 53.050 0.043 0.000 1.013 385 N CB 1.791 40.305 38.487 0.045 0.000 1.686 385 N HN -0.167 nan 8.380 nan 0.000 0.520 386 P HA -0.037 nan 4.420 nan 0.000 0.228 386 P C 0.654 177.945 177.300 -0.016 0.000 1.151 386 P CA 0.746 63.842 63.100 -0.007 0.000 0.770 386 P CB 0.186 31.884 31.700 -0.004 0.000 0.786 387 A N 0.172 122.985 122.820 -0.012 0.000 2.278 387 A HA 0.034 4.354 4.320 -0.000 0.000 0.212 387 A C 0.926 178.492 177.584 -0.029 0.000 1.213 387 A CA -0.270 51.756 52.037 -0.018 0.000 0.840 387 A CB -0.936 18.058 19.000 -0.010 0.000 0.866 387 A HN 0.358 nan 8.150 nan 0.000 0.489 388 E N 0.849 121.026 120.200 -0.038 0.000 2.290 388 E HA 0.479 4.829 4.350 -0.000 0.000 0.277 388 E C -0.232 176.322 176.600 -0.078 0.000 1.035 388 E CA -0.432 55.934 56.400 -0.058 0.000 0.873 388 E CB 0.829 30.487 29.700 -0.070 0.000 1.029 388 E HN 0.192 nan 8.360 nan 0.000 0.419 389 R N 2.206 122.654 120.500 -0.088 0.000 2.810 389 R HA 0.614 4.954 4.340 -0.000 0.000 0.266 389 R C -0.983 175.240 176.300 -0.129 0.000 1.061 389 R CA -0.984 55.052 56.100 -0.107 0.000 0.943 389 R CB 2.056 32.309 30.300 -0.079 0.000 1.237 389 R HN 0.716 nan 8.270 nan 0.000 0.459 390 T N 0.846 115.311 114.554 -0.147 0.000 3.097 390 T HA 0.256 4.606 4.350 -0.000 0.000 0.332 390 T C -1.045 173.575 174.700 -0.133 0.000 1.269 390 T CA -0.872 61.135 62.100 -0.156 0.000 1.076 390 T CB 1.637 70.363 68.868 -0.237 0.000 1.209 390 T HN 0.343 nan 8.240 nan 0.000 0.474 391 N N 2.210 120.852 118.700 -0.096 0.000 2.411 391 N HA 0.081 4.821 4.740 -0.000 0.000 0.261 391 N C 1.414 176.876 175.510 -0.079 0.000 1.248 391 N CA -0.109 52.898 53.050 -0.072 0.000 0.885 391 N CB 0.517 38.974 38.487 -0.050 0.000 1.062 391 N HN 0.642 nan 8.380 nan 0.000 0.471 392 I N 1.778 122.309 120.570 -0.065 0.000 2.315 392 I HA -0.337 3.833 4.170 -0.000 0.000 0.251 392 I C 1.577 177.677 176.117 -0.028 0.000 1.125 392 I CA 1.376 62.644 61.300 -0.053 0.000 1.392 392 I CB -0.037 37.946 38.000 -0.029 0.000 1.065 392 I HN 0.585 nan 8.210 nan 0.000 0.424 393 T N -2.646 111.896 114.554 -0.020 0.000 3.035 393 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 393 T C 1.510 176.209 174.700 -0.003 0.000 1.109 393 T CA 0.912 63.011 62.100 -0.002 0.000 1.119 393 T CB -0.295 68.572 68.868 -0.002 0.000 0.900 393 T HN 0.360 nan 8.240 nan 0.000 0.503 394 D N 1.111 121.495 120.400 -0.026 0.000 2.183 394 D HA 0.132 4.772 4.640 -0.000 0.000 0.205 394 D C 2.121 178.401 176.300 -0.034 0.000 0.962 394 D CA 0.480 54.462 54.000 -0.029 0.000 0.849 394 D CB -0.002 40.767 40.800 -0.052 0.000 0.978 394 D HN 0.352 nan 8.370 nan 0.000 0.488 395 L N 0.982 122.161 121.223 -0.072 0.000 2.017 395 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 395 L C 2.674 179.602 176.870 0.097 0.000 1.073 395 L CA 1.144 55.951 54.840 -0.055 0.000 0.745 395 L CB -0.460 41.500 42.059 -0.165 0.000 0.894 395 L HN -0.044 nan 8.230 nan 0.000 0.432 396 A N -0.437 122.421 122.820 0.063 0.000 1.917 396 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 396 A C 2.250 179.860 177.584 0.044 0.000 1.182 396 A CA 1.699 53.785 52.037 0.082 0.000 0.633 396 A CB -0.449 18.610 19.000 0.099 0.000 0.819 396 A HN 0.367 nan 8.150 nan 0.000 0.448 397 E N -0.643 119.577 120.200 0.033 0.000 2.038 397 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 397 E C 2.273 178.872 176.600 -0.001 0.000 1.000 397 E CA 1.317 57.729 56.400 0.020 0.000 0.803 397 E CB -0.783 28.931 29.700 0.022 0.000 0.750 397 E HN 0.567 nan 8.360 nan 0.000 0.448 398 G N 0.678 109.491 108.800 0.022 0.000 2.450 398 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.220 398 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.220 398 G C 1.772 176.638 174.900 -0.056 0.000 1.130 398 G CA 0.977 46.096 45.100 0.031 0.000 0.760 398 G HN 0.199 nan 8.290 nan 0.000 0.557 399 V N 0.224 120.051 119.914 -0.144 0.000 2.719 399 V HA -0.017 4.103 4.120 -0.000 0.000 0.252 399 V C 2.566 178.298 176.094 -0.603 0.000 1.065 399 V CA 1.909 63.935 62.300 -0.456 0.000 1.086 399 V CB -0.097 31.306 31.823 -0.699 0.000 0.700 399 V HN 0.403 nan 8.190 nan 0.000 0.467 400 K N -0.075 120.126 120.400 -0.331 0.000 2.116 400 K HA -0.114 4.206 4.320 -0.000 0.000 0.203 400 K C 2.099 178.648 176.600 -0.085 0.000 1.052 400 K CA 1.524 57.747 56.287 -0.106 0.000 0.952 400 K CB -0.068 32.467 32.500 0.058 0.000 0.729 400 K HN 0.445 nan 8.250 nan 0.000 0.446 401 T N 1.578 116.086 114.554 -0.077 0.000 2.904 401 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 401 T C 1.529 176.193 174.700 -0.059 0.000 1.059 401 T CA 0.827 62.895 62.100 -0.053 0.000 1.137 401 T CB -0.020 68.825 68.868 -0.038 0.000 0.879 401 T HN 0.149 nan 8.240 nan 0.000 0.467 402 L N 1.166 122.334 121.223 -0.091 0.000 2.240 402 L HA 0.328 4.668 4.340 -0.000 0.000 0.211 402 L C 2.441 179.281 176.870 -0.050 0.000 1.106 402 L CA 1.213 56.003 54.840 -0.083 0.000 0.793 402 L CB -0.777 41.208 42.059 -0.123 0.000 0.927 402 L HN 0.164 nan 8.230 nan 0.000 0.446 403 A N -0.164 122.613 122.820 -0.073 0.000 1.872 403 A HA 0.037 4.356 4.320 -0.000 0.000 0.214 403 A C 1.428 179.062 177.584 0.084 0.000 1.187 403 A CA 0.739 52.794 52.037 0.031 0.000 0.614 403 A CB -0.717 18.317 19.000 0.056 0.000 0.826 403 A HN 0.373 nan 8.150 nan 0.000 0.442 407 Y N 1.866 122.199 120.300 0.056 0.000 2.145 407 Y HA -0.226 4.324 4.550 -0.000 0.000 0.286 407 Y C 2.665 178.626 175.900 0.100 0.000 1.145 407 Y CA 2.050 60.153 58.100 0.004 0.000 1.148 407 Y CB 0.126 38.453 38.460 -0.223 0.000 0.981 407 Y HN 0.126 nan 8.280 nan 0.000 0.507 408 Q N 0.335 120.231 119.800 0.161 0.000 2.096 408 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 408 Q C 2.355 178.357 176.000 0.004 0.000 0.982 408 Q CA 2.026 57.867 55.803 0.063 0.000 0.850 408 Q CB -0.461 28.332 28.738 0.092 0.000 0.901 408 Q HN 0.589 nan 8.270 nan 0.000 0.422 409 L N -1.136 120.116 121.223 0.049 0.000 2.131 409 L HA -0.016 4.324 4.340 -0.000 0.000 0.206 409 L C 2.190 179.079 176.870 0.031 0.000 1.087 409 L CA 1.119 55.981 54.840 0.037 0.000 0.767 409 L CB -0.392 41.701 42.059 0.055 0.000 0.917 409 L HN 0.064 nan 8.230 nan 0.000 0.441 410 A N -1.936 120.942 122.820 0.097 0.000 2.055 410 A HA -0.010 4.310 4.320 -0.000 0.000 0.205 410 A C 1.670 179.189 177.584 -0.108 0.000 1.235 410 A CA -0.199 51.847 52.037 0.016 0.000 0.822 410 A CB -0.195 18.819 19.000 0.023 0.000 0.903 410 A HN 0.466 nan 8.150 nan 0.000 0.473 411 W N 0.079 121.177 121.300 -0.336 0.000 3.325 411 W HA 0.376 5.036 4.660 -0.000 0.000 0.370 411 W C 0.243 176.403 176.519 -0.598 0.000 1.169 411 W CA -0.008 57.031 57.345 -0.509 0.000 1.874 411 W CB 0.407 29.368 29.460 -0.831 0.000 1.076 411 W HN 0.317 nan 8.180 nan 0.000 0.684 412 Q N 1.328 120.998 119.800 -0.218 0.000 2.359 412 Q HA 0.216 4.556 4.340 -0.000 0.000 0.274 412 Q C -0.117 175.850 176.000 -0.055 0.000 1.074 412 Q CA -0.448 55.258 55.803 -0.160 0.000 0.810 412 Q CB 1.898 30.537 28.738 -0.166 0.000 1.342 412 Q HN 0.018 nan 8.270 nan 0.000 0.427 413 K N 0.000 120.394 120.400 -0.011 0.000 2.780 413 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 413 K CA 0.000 56.309 56.287 0.037 0.000 0.838 413 K CB 0.000 32.541 32.500 0.068 0.000 1.064 413 K HN 0.000 nan 8.250 nan 0.000 0.543