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 1ktn_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTDLKASSLR ALKLMDLTTL NDDDTDEKVI ALCHQAKTPV GNTAAICIYP DATA SEQUENCE RFIPIARKTL KEQGTPEIRI ATVTNFPHGN DDIDIALAET RAAIAYGADE DATA SEQUENCE VDVVFPYRAL MAGNEQVGFD LVKACKEACA AANVLLKVII ETGELKDEAL DATA SEQUENCE IRKASEISIK AGADFIKTST GKVAVNATPE SARIMMEVIR DMGVEKTVGF DATA SEQUENCE KPAGGVRTAE DAQKYLAIAD ELFGADWADA RHYRFGASSL LASLLKALGH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.008 0.000 1.140 1 M CA 0.000 55.303 55.300 0.005 0.000 0.988 1 M CB 0.000 32.603 32.600 0.004 0.000 1.302 2 T N 0.383 114.942 114.554 0.008 0.000 2.674 2 T HA -0.082 4.268 4.350 0.000 0.000 0.265 2 T C 1.113 175.820 174.700 0.012 0.000 1.039 2 T CA 2.126 64.232 62.100 0.010 0.000 1.150 2 T CB -0.613 68.260 68.868 0.009 0.000 0.864 2 T HN 0.597 nan 8.240 nan 0.000 0.427 3 D N 1.037 121.443 120.400 0.011 0.000 2.123 3 D HA -0.068 4.572 4.640 0.000 0.000 0.196 3 D C 2.117 178.426 176.300 0.014 0.000 0.992 3 D CA 0.744 54.751 54.000 0.013 0.000 0.833 3 D CB -0.394 40.413 40.800 0.011 0.000 0.954 3 D HN 0.145 nan 8.370 nan 0.000 0.455 4 L N 1.512 122.741 121.223 0.011 0.000 2.046 4 L HA -0.155 4.186 4.340 0.000 0.000 0.208 4 L C 2.009 178.885 176.870 0.011 0.000 1.077 4 L CA 1.754 56.600 54.840 0.010 0.000 0.747 4 L CB -0.346 41.717 42.059 0.007 0.000 0.896 4 L HN -0.143 nan 8.230 nan 0.000 0.432 5 K N -0.749 119.659 120.400 0.013 0.000 2.057 5 K HA -0.108 4.212 4.320 0.000 0.000 0.207 5 K C 2.069 178.680 176.600 0.017 0.000 1.049 5 K CA 1.294 57.591 56.287 0.017 0.000 0.931 5 K CB -0.356 32.156 32.500 0.021 0.000 0.714 5 K HN 0.478 nan 8.250 nan 0.000 0.440 6 A N 1.549 124.379 122.820 0.018 0.000 1.902 6 A HA -0.191 4.129 4.320 0.000 0.000 0.217 6 A C 2.227 179.825 177.584 0.022 0.000 1.181 6 A CA 2.247 54.295 52.037 0.019 0.000 0.623 6 A CB -0.698 18.314 19.000 0.020 0.000 0.818 6 A HN 0.419 nan 8.150 nan 0.000 0.443 7 S N -0.528 115.186 115.700 0.023 0.000 2.402 7 S HA -0.105 4.365 4.470 0.000 0.000 0.229 7 S C 1.994 176.605 174.600 0.019 0.000 1.021 7 S CA 1.545 59.764 58.200 0.032 0.000 0.974 7 S CB -0.599 62.622 63.200 0.036 0.000 0.800 7 S HN 0.425 nan 8.310 nan 0.000 0.484 8 S N 1.890 117.592 115.700 0.003 0.000 2.368 8 S HA 0.067 4.537 4.470 0.000 0.000 0.224 8 S C 1.716 176.310 174.600 -0.011 0.000 1.029 8 S CA 1.134 59.323 58.200 -0.018 0.000 0.988 8 S CB -0.580 62.612 63.200 -0.013 0.000 0.838 8 S HN 0.447 nan 8.310 nan 0.000 0.462 9 L N 2.061 123.286 121.223 0.003 0.000 2.093 9 L HA 0.073 4.413 4.340 0.000 0.000 0.208 9 L C 2.293 179.174 176.870 0.018 0.000 1.085 9 L CA 1.608 56.449 54.840 0.002 0.000 0.755 9 L CB -0.504 41.557 42.059 0.003 0.000 0.904 9 L HN 0.130 nan 8.230 nan 0.000 0.435 10 R N -0.615 119.905 120.500 0.033 0.000 2.073 10 R HA -0.152 4.188 4.340 0.000 0.000 0.234 10 R C 2.149 178.510 176.300 0.102 0.000 1.134 10 R CA 1.422 57.556 56.100 0.057 0.000 0.952 10 R CB -0.370 29.964 30.300 0.057 0.000 0.850 10 R HN 0.490 nan 8.270 nan 0.000 0.433 11 A N 1.272 124.153 122.820 0.102 0.000 1.933 11 A HA -0.156 4.164 4.320 0.000 0.000 0.218 11 A C 2.159 179.807 177.584 0.105 0.000 1.175 11 A CA 1.236 53.364 52.037 0.151 0.000 0.628 11 A CB -0.611 18.299 19.000 -0.151 0.000 0.814 11 A HN 0.475 nan 8.150 nan 0.000 0.444 12 L N -0.458 120.780 121.223 0.025 0.000 2.012 12 L HA -0.189 4.151 4.340 0.000 0.000 0.210 12 L C 2.152 179.048 176.870 0.042 0.000 1.073 12 L CA 2.011 56.858 54.840 0.012 0.000 0.748 12 L CB -0.259 41.791 42.059 -0.015 0.000 0.891 12 L HN 0.303 nan 8.230 nan 0.000 0.431 13 K N -0.394 120.036 120.400 0.051 0.000 2.504 13 K HA -0.011 4.309 4.320 0.000 0.000 0.195 13 K C 1.415 178.062 176.600 0.077 0.000 1.036 13 K CA 0.589 56.905 56.287 0.048 0.000 0.984 13 K CB 0.090 32.610 32.500 0.035 0.000 0.788 13 K HN 0.417 nan 8.250 nan 0.000 0.488 14 L N 0.259 121.568 121.223 0.144 0.000 2.808 14 L HA 0.241 4.581 4.340 0.000 0.000 0.246 14 L C 0.344 177.334 176.870 0.200 0.000 1.153 14 L CA -0.333 54.619 54.840 0.188 0.000 0.956 14 L CB 0.218 42.453 42.059 0.292 0.000 1.270 14 L HN 0.126 nan 8.230 nan 0.000 0.528 15 M N 0.451 120.148 119.600 0.162 0.000 2.217 15 M HA 0.075 4.555 4.480 0.000 0.000 0.354 15 M C -0.619 175.696 176.300 0.024 0.000 1.225 15 M CA 0.256 55.632 55.300 0.126 0.000 1.137 15 M CB 0.757 33.400 32.600 0.071 0.000 1.576 15 M HN -0.110 nan 8.290 nan 0.000 0.461 16 D N 3.879 124.271 120.400 -0.012 0.000 2.485 16 D HA 0.243 4.883 4.640 0.000 0.000 0.221 16 D C -0.818 175.441 176.300 -0.070 0.000 1.112 16 D CA -0.402 53.549 54.000 -0.082 0.000 0.911 16 D CB 0.362 41.073 40.800 -0.148 0.000 1.019 16 D HN 0.275 nan 8.370 nan 0.000 0.516 17 L N 2.708 123.894 121.223 -0.061 0.000 2.562 17 L HA 0.164 4.504 4.340 0.000 0.000 0.271 17 L C -0.119 176.693 176.870 -0.096 0.000 1.167 17 L CA 0.717 55.519 54.840 -0.064 0.000 0.917 17 L CB 0.050 42.076 42.059 -0.056 0.000 1.187 17 L HN 0.164 nan 8.230 nan 0.000 0.482 18 T N 3.320 117.814 114.554 -0.099 0.000 2.888 18 T HA 0.550 4.900 4.350 0.000 0.000 0.284 18 T C -0.290 174.327 174.700 -0.138 0.000 1.017 18 T CA -0.555 61.465 62.100 -0.134 0.000 1.022 18 T CB 1.522 70.310 68.868 -0.133 0.000 1.013 18 T HN 0.636 nan 8.240 nan 0.000 0.465 19 T N 2.749 117.191 114.554 -0.186 0.000 3.170 19 T HA 0.526 4.877 4.350 0.000 0.000 0.315 19 T C -1.347 173.192 174.700 -0.268 0.000 0.967 19 T CA -0.543 61.449 62.100 -0.180 0.000 1.024 19 T CB -0.005 68.757 68.868 -0.178 0.000 1.018 19 T HN 0.479 nan 8.240 nan 0.000 0.449 20 L N 5.295 126.375 121.223 -0.239 0.000 2.511 20 L HA 0.466 4.806 4.340 0.000 0.000 0.252 20 L C -0.181 176.721 176.870 0.053 0.000 1.542 20 L CA -0.569 54.022 54.840 -0.416 0.000 0.822 20 L CB 0.541 42.266 42.059 -0.558 0.000 1.050 20 L HN 0.531 nan 8.230 nan 0.000 0.516 21 N N -0.779 118.020 118.700 0.164 0.000 2.404 21 N HA 0.271 5.011 4.740 0.000 0.000 0.297 21 N C 0.032 175.703 175.510 0.270 0.000 1.163 21 N CA -0.907 52.259 53.050 0.193 0.000 0.864 21 N CB 1.632 40.166 38.487 0.079 0.000 1.247 21 N HN 0.123 nan 8.380 nan 0.000 0.510 22 D N 0.118 120.628 120.400 0.184 0.000 2.310 22 D HA -0.128 4.513 4.640 0.000 0.000 0.212 22 D C 0.409 176.773 176.300 0.105 0.000 0.965 22 D CA 1.206 55.285 54.000 0.132 0.000 0.879 22 D CB -0.078 40.775 40.800 0.089 0.000 0.921 22 D HN 0.627 nan 8.370 nan 0.000 0.510 23 D N 0.151 120.606 120.400 0.091 0.000 2.427 23 D HA 0.001 4.641 4.640 0.000 0.000 0.224 23 D C -0.204 176.126 176.300 0.049 0.000 1.157 23 D CA -0.414 53.623 54.000 0.062 0.000 0.828 23 D CB -0.305 40.517 40.800 0.037 0.000 0.974 23 D HN -0.166 nan 8.370 nan 0.000 0.498 24 D N 0.761 121.207 120.400 0.078 0.000 2.399 24 D HA 0.309 4.949 4.640 0.000 0.000 0.241 24 D C 0.462 176.744 176.300 -0.029 0.000 1.133 24 D CA 0.647 54.621 54.000 -0.043 0.000 0.890 24 D CB 1.030 41.794 40.800 -0.060 0.000 1.201 24 D HN 0.268 nan 8.370 nan 0.000 0.432 25 T N -1.481 112.928 114.554 -0.242 0.000 2.841 25 T HA 0.279 4.629 4.350 0.000 0.000 0.296 25 T C 0.416 174.954 174.700 -0.269 0.000 1.166 25 T CA -0.843 61.206 62.100 -0.084 0.000 1.007 25 T CB 1.277 70.135 68.868 -0.018 0.000 1.253 25 T HN 0.038 nan 8.240 nan 0.000 0.511 26 D N 0.291 120.700 120.400 0.015 0.000 2.123 26 D HA -0.114 4.526 4.640 0.000 0.000 0.196 26 D C 1.716 177.951 176.300 -0.108 0.000 0.992 26 D CA 1.583 55.583 54.000 0.000 0.000 0.833 26 D CB -0.083 40.774 40.800 0.096 0.000 0.954 26 D HN 0.850 nan 8.370 nan 0.000 0.455 27 E N 1.030 121.180 120.200 -0.084 0.000 2.058 27 E HA -0.206 4.144 4.350 0.000 0.000 0.194 27 E C 1.711 178.223 176.600 -0.146 0.000 0.997 27 E CA 1.083 57.427 56.400 -0.093 0.000 0.801 27 E CB 0.135 29.803 29.700 -0.053 0.000 0.746 27 E HN 0.157 nan 8.360 nan 0.000 0.450 28 K N -0.062 120.232 120.400 -0.177 0.000 2.148 28 K HA -0.076 4.244 4.320 0.000 0.000 0.204 28 K C 2.110 178.558 176.600 -0.253 0.000 1.050 28 K CA 1.112 57.282 56.287 -0.196 0.000 0.942 28 K CB 0.141 32.524 32.500 -0.195 0.000 0.724 28 K HN 0.058 nan 8.250 nan 0.000 0.446 29 V N 1.557 121.269 119.914 -0.337 0.000 2.453 29 V HA -0.185 3.935 4.120 0.000 0.000 0.247 29 V C 2.062 178.001 176.094 -0.257 0.000 1.048 29 V CA 1.373 63.478 62.300 -0.326 0.000 1.049 29 V CB -0.314 31.266 31.823 -0.404 0.000 0.672 29 V HN 0.263 nan 8.190 nan 0.000 0.457 30 I N 0.590 121.005 120.570 -0.260 0.000 2.286 30 I HA -0.230 3.940 4.170 0.000 0.000 0.248 30 I C 2.640 178.408 176.117 -0.582 0.000 1.115 30 I CA 1.462 62.549 61.300 -0.356 0.000 1.392 30 I CB -0.522 37.313 38.000 -0.276 0.000 1.065 30 I HN 0.292 nan 8.210 nan 0.000 0.418 31 A N 0.564 123.159 122.820 -0.375 0.000 1.933 31 A HA -0.200 4.120 4.320 0.000 0.000 0.218 31 A C 2.247 179.718 177.584 -0.188 0.000 1.175 31 A CA 1.360 53.238 52.037 -0.265 0.000 0.628 31 A CB -0.705 18.219 19.000 -0.128 0.000 0.814 31 A HN 0.371 nan 8.150 nan 0.000 0.444 32 L N -0.319 120.792 121.223 -0.186 0.000 2.046 32 L HA -0.172 4.168 4.340 0.000 0.000 0.208 32 L C 2.489 179.295 176.870 -0.107 0.000 1.077 32 L CA 2.098 56.858 54.840 -0.133 0.000 0.747 32 L CB -0.679 41.288 42.059 -0.152 0.000 0.896 32 L HN 0.474 nan 8.230 nan 0.000 0.432 33 C N -0.822 118.389 119.300 -0.149 0.000 2.425 33 C HA -0.189 4.271 4.460 0.000 0.000 0.277 33 C C 2.541 177.551 174.990 0.033 0.000 1.280 33 C CA 1.109 60.080 59.018 -0.079 0.000 1.744 33 C CB -1.511 26.169 27.740 -0.099 0.000 1.989 33 C HN 0.633 nan 8.230 nan 0.000 0.491 34 H N -0.424 118.623 119.070 -0.040 0.000 2.389 34 H HA -0.184 4.372 4.556 0.000 0.000 0.299 34 H C 2.407 177.715 175.328 -0.033 0.000 1.081 34 H CA 1.344 57.372 56.048 -0.032 0.000 1.345 34 H CB -0.136 29.609 29.762 -0.029 0.000 1.393 34 H HN 0.558 nan 8.280 nan 0.000 0.520 35 Q N 1.015 120.863 119.800 0.081 0.000 2.167 35 Q HA -0.101 4.240 4.340 0.000 0.000 0.202 35 Q C 2.338 178.341 176.000 0.006 0.000 0.970 35 Q CA 0.943 56.762 55.803 0.027 0.000 0.855 35 Q CB -0.007 28.729 28.738 -0.004 0.000 0.911 35 Q HN 0.457 nan 8.270 nan 0.000 0.438 36 A N 0.863 123.683 122.820 0.001 0.000 2.121 36 A HA -0.101 4.220 4.320 0.000 0.000 0.218 36 A C 1.201 178.781 177.584 -0.006 0.000 1.154 36 A CA 0.716 52.746 52.037 -0.011 0.000 0.679 36 A CB -0.168 18.821 19.000 -0.019 0.000 0.795 36 A HN 0.196 nan 8.150 nan 0.000 0.458 37 K N 1.777 122.181 120.400 0.006 0.000 2.244 37 K HA 0.231 4.551 4.320 0.000 0.000 0.263 37 K C -0.092 176.498 176.600 -0.016 0.000 1.103 37 K CA 0.064 56.349 56.287 -0.004 0.000 0.966 37 K CB 0.101 32.605 32.500 0.006 0.000 1.429 37 K HN 0.386 nan 8.250 nan 0.000 0.434 38 T N -0.062 114.473 114.554 -0.032 0.000 2.927 38 T HA 0.365 4.716 4.350 0.000 0.000 0.281 38 T C -1.202 173.451 174.700 -0.078 0.000 0.998 38 T CA -1.657 60.412 62.100 -0.051 0.000 1.019 38 T CB 1.293 70.122 68.868 -0.064 0.000 1.061 38 T HN 0.331 nan 8.240 nan 0.000 0.518 39 P HA -0.001 nan 4.420 nan 0.000 0.226 39 P C 1.202 178.377 177.300 -0.210 0.000 1.153 39 P CA 0.805 63.825 63.100 -0.132 0.000 0.777 39 P CB -0.174 31.468 31.700 -0.096 0.000 0.794 40 V N -5.057 114.702 119.914 -0.259 0.000 3.528 40 V HA 0.694 4.814 4.120 0.000 0.000 0.294 40 V C 0.576 176.603 176.094 -0.112 0.000 1.404 40 V CA 0.212 62.380 62.300 -0.220 0.000 1.065 40 V CB 0.009 31.655 31.823 -0.296 0.000 0.904 40 V HN 0.263 nan 8.190 nan 0.000 0.435 41 G N 0.189 108.937 108.800 -0.087 0.000 2.352 41 G HA2 0.173 4.133 3.960 0.000 0.000 0.302 41 G HA3 0.173 4.133 3.960 0.000 0.000 0.302 41 G C -1.955 172.922 174.900 -0.039 0.000 1.370 41 G CA -0.733 44.337 45.100 -0.050 0.000 0.918 41 G HN 0.204 nan 8.290 nan 0.000 0.610 42 N N 0.323 119.009 118.700 -0.024 0.000 2.417 42 N HA 0.661 5.401 4.740 0.000 0.000 0.300 42 N C 0.679 176.182 175.510 -0.011 0.000 1.102 42 N CA 0.099 53.139 53.050 -0.018 0.000 0.886 42 N CB 1.708 40.187 38.487 -0.013 0.000 1.203 42 N HN 0.950 nan 8.380 nan 0.000 0.496 43 T N -2.135 112.412 114.554 -0.011 0.000 2.802 43 T HA 0.289 4.640 4.350 0.000 0.000 0.305 43 T C 1.398 176.094 174.700 -0.005 0.000 1.053 43 T CA -0.349 61.749 62.100 -0.004 0.000 1.058 43 T CB 0.701 69.562 68.868 -0.011 0.000 0.988 43 T HN 0.480 nan 8.240 nan 0.000 0.539 44 A N 1.268 124.089 122.820 0.001 0.000 1.930 44 A HA 0.517 4.837 4.320 0.000 0.000 0.217 44 A C 1.344 178.907 177.584 -0.034 0.000 1.175 44 A CA 1.125 53.157 52.037 -0.010 0.000 0.627 44 A CB -0.900 18.099 19.000 -0.001 0.000 0.815 44 A HN 1.632 nan 8.150 nan 0.000 0.443 45 A N -1.742 121.050 122.820 -0.047 0.000 2.467 45 A HA 0.613 4.934 4.320 0.000 0.000 0.301 45 A C -0.924 176.616 177.584 -0.072 0.000 1.126 45 A CA -0.083 51.914 52.037 -0.066 0.000 0.632 45 A CB 0.003 18.945 19.000 -0.097 0.000 1.331 45 A HN 0.905 nan 8.150 nan 0.000 0.482 46 I N -2.575 117.944 120.570 -0.085 0.000 2.846 46 I HA 0.827 4.997 4.170 0.000 0.000 0.307 46 I C -0.616 175.426 176.117 -0.125 0.000 1.053 46 I CA -0.867 60.374 61.300 -0.098 0.000 1.050 46 I CB 1.895 39.840 38.000 -0.091 0.000 1.239 46 I HN 0.734 nan 8.210 nan 0.000 0.439 47 C N 6.925 126.134 119.300 -0.151 0.000 2.381 47 C HA 0.837 5.297 4.460 0.000 0.000 0.328 47 C C -0.273 174.580 174.990 -0.228 0.000 1.190 47 C CA -0.351 58.551 59.018 -0.193 0.000 1.369 47 C CB -0.240 27.371 27.740 -0.215 0.000 2.029 47 C HN 0.810 nan 8.230 nan 0.000 0.448 48 I N 1.948 122.386 120.570 -0.220 0.000 3.279 48 I HA 0.601 4.771 4.170 0.000 0.000 0.315 48 I C -1.374 174.633 176.117 -0.182 0.000 1.187 48 I CA -1.062 60.111 61.300 -0.211 0.000 0.953 48 I CB 1.249 39.204 38.000 -0.075 0.000 1.279 48 I HN 0.404 nan 8.210 nan 0.000 0.465 49 Y N 2.012 122.340 120.300 0.047 0.000 2.480 49 Y HA 0.227 4.777 4.550 0.000 0.000 0.338 49 Y C -1.629 174.192 175.900 -0.132 0.000 1.220 49 Y CA -1.177 56.905 58.100 -0.031 0.000 1.430 49 Y CB -0.026 38.465 38.460 0.052 0.000 1.311 49 Y HN 0.419 nan 8.280 nan 0.000 0.575 50 P HA -0.276 nan 4.420 nan 0.000 0.217 50 P C 1.212 177.975 177.300 -0.895 0.000 1.158 50 P CA 2.625 65.548 63.100 -0.294 0.000 0.887 50 P CB 0.075 31.733 31.700 -0.070 0.000 0.792 51 R N -1.395 118.572 120.500 -0.888 0.000 2.249 51 R HA -0.079 4.261 4.340 0.000 0.000 0.230 51 R C 1.204 177.011 176.300 -0.821 0.000 1.121 51 R CA 1.433 56.891 56.100 -1.070 0.000 0.997 51 R CB -1.295 28.540 30.300 -0.774 0.000 0.867 51 R HN 0.177 nan 8.270 nan 0.000 0.465 52 F N 0.807 120.579 119.950 -0.296 0.000 2.765 52 F HA 0.311 4.838 4.527 0.000 0.000 0.302 52 F C 1.773 177.471 175.800 -0.169 0.000 1.111 52 F CA -0.669 57.225 58.000 -0.177 0.000 1.359 52 F CB -0.050 38.884 39.000 -0.110 0.000 1.097 52 F HN -0.117 nan 8.300 nan 0.000 0.577 53 I N 0.966 121.470 120.570 -0.110 0.000 2.163 53 I HA -0.219 3.951 4.170 0.000 0.000 0.243 53 I C -0.353 175.762 176.117 -0.003 0.000 1.085 53 I CA 1.427 62.694 61.300 -0.054 0.000 1.347 53 I CB -1.555 36.406 38.000 -0.065 0.000 1.044 53 I HN 0.031 nan 8.210 nan 0.000 0.408 54 P HA -0.201 nan 4.420 nan 0.000 0.215 54 P C 1.867 179.187 177.300 0.034 0.000 1.157 54 P CA 1.402 64.528 63.100 0.045 0.000 0.868 54 P CB 0.020 31.764 31.700 0.074 0.000 0.788 55 I N -0.655 119.939 120.570 0.039 0.000 2.394 55 I HA -0.134 4.036 4.170 0.000 0.000 0.251 55 I C 1.971 178.099 176.117 0.018 0.000 1.136 55 I CA 1.051 62.373 61.300 0.037 0.000 1.425 55 I CB -1.060 36.974 38.000 0.058 0.000 1.079 55 I HN -0.180 nan 8.210 nan 0.000 0.425 56 A N 0.292 123.121 122.820 0.016 0.000 1.898 56 A HA -0.223 4.097 4.320 0.000 0.000 0.216 56 A C 2.440 180.020 177.584 -0.007 0.000 1.181 56 A CA 1.771 53.801 52.037 -0.012 0.000 0.620 56 A CB -0.638 18.352 19.000 -0.017 0.000 0.819 56 A HN 0.407 nan 8.150 nan 0.000 0.442 57 R N 0.428 120.930 120.500 0.003 0.000 2.083 57 R HA -0.142 4.198 4.340 0.000 0.000 0.237 57 R C 2.160 178.466 176.300 0.010 0.000 1.137 57 R CA 2.275 58.379 56.100 0.006 0.000 0.951 57 R CB -0.468 29.840 30.300 0.013 0.000 0.851 57 R HN 0.561 nan 8.270 nan 0.000 0.434 58 K N -0.999 119.410 120.400 0.015 0.000 2.057 58 K HA -0.108 4.212 4.320 0.000 0.000 0.207 58 K C 1.611 178.224 176.600 0.021 0.000 1.049 58 K CA 1.931 58.229 56.287 0.018 0.000 0.931 58 K CB -0.139 32.373 32.500 0.021 0.000 0.714 58 K HN 0.241 nan 8.250 nan 0.000 0.440 59 T N 1.898 116.463 114.554 0.018 0.000 2.746 59 T HA -0.098 4.252 4.350 0.000 0.000 0.267 59 T C 1.814 176.540 174.700 0.044 0.000 1.039 59 T CA 1.282 63.401 62.100 0.031 0.000 1.142 59 T CB -0.121 68.741 68.868 -0.011 0.000 0.866 59 T HN 0.160 nan 8.240 nan 0.000 0.444 60 L N 0.718 121.954 121.223 0.022 0.000 2.083 60 L HA -0.075 4.265 4.340 0.000 0.000 0.209 60 L C 2.705 179.587 176.870 0.020 0.000 1.083 60 L CA 1.319 56.171 54.840 0.021 0.000 0.752 60 L CB -0.469 41.592 42.059 0.003 0.000 0.899 60 L HN 0.226 nan 8.230 nan 0.000 0.433 61 K N 0.641 121.051 120.400 0.016 0.000 2.025 61 K HA -0.192 4.129 4.320 0.000 0.000 0.207 61 K C 1.866 178.475 176.600 0.015 0.000 1.049 61 K CA 1.508 57.803 56.287 0.013 0.000 0.933 61 K CB 0.012 32.519 32.500 0.012 0.000 0.714 61 K HN 0.327 nan 8.250 nan 0.000 0.438 62 E N 0.384 120.598 120.200 0.023 0.000 2.204 62 E HA -0.206 4.144 4.350 0.000 0.000 0.194 62 E C 1.717 178.327 176.600 0.017 0.000 0.989 62 E CA 1.136 57.549 56.400 0.021 0.000 0.824 62 E CB 0.079 29.797 29.700 0.030 0.000 0.756 62 E HN 0.572 nan 8.360 nan 0.000 0.477 63 Q N -0.204 119.612 119.800 0.026 0.000 2.320 63 Q HA 0.128 4.468 4.340 0.000 0.000 0.201 63 Q C 0.885 176.886 176.000 0.002 0.000 0.910 63 Q CA 0.528 56.338 55.803 0.010 0.000 0.946 63 Q CB 0.460 29.218 28.738 0.033 0.000 1.062 63 Q HN 0.138 nan 8.270 nan 0.000 0.503 64 G N 1.330 110.132 108.800 0.004 0.000 2.160 64 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 64 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 64 G C 0.264 175.164 174.900 0.000 0.000 1.022 64 G CA 0.578 45.678 45.100 0.000 0.000 0.741 64 G HN 0.632 nan 8.290 nan 0.000 0.508 65 T N -2.454 112.103 114.554 0.004 0.000 3.630 65 T HA 0.619 4.969 4.350 0.000 0.000 0.238 65 T C -0.991 173.709 174.700 0.000 0.000 1.195 65 T CA -0.455 61.646 62.100 0.001 0.000 1.433 65 T CB 1.921 70.790 68.868 0.003 0.000 0.940 65 T HN 0.120 nan 8.240 nan 0.000 0.641 66 P HA -0.085 nan 4.420 nan 0.000 0.230 66 P C 1.263 178.560 177.300 -0.005 0.000 1.158 66 P CA 0.808 63.907 63.100 -0.001 0.000 0.769 66 P CB 0.291 31.991 31.700 0.000 0.000 0.807 67 E N 0.315 120.512 120.200 -0.006 0.000 2.482 67 E HA -0.022 4.328 4.350 0.000 0.000 0.196 67 E C 0.722 177.314 176.600 -0.013 0.000 1.047 67 E CA -0.004 56.391 56.400 -0.008 0.000 0.869 67 E CB -0.522 29.174 29.700 -0.007 0.000 0.836 67 E HN 0.326 nan 8.360 nan 0.000 0.520 68 I N 3.179 123.741 120.570 -0.014 0.000 2.436 68 I HA 0.089 4.259 4.170 0.000 0.000 0.289 68 I C 0.429 176.529 176.117 -0.028 0.000 1.083 68 I CA -0.408 60.879 61.300 -0.021 0.000 1.372 68 I CB 0.384 38.373 38.000 -0.019 0.000 1.408 68 I HN -0.196 nan 8.210 nan 0.000 0.516 69 R N 6.071 126.549 120.500 -0.037 0.000 2.679 69 R HA 0.466 4.806 4.340 0.000 0.000 0.269 69 R C -0.485 175.780 176.300 -0.058 0.000 1.076 69 R CA -0.041 56.031 56.100 -0.047 0.000 1.160 69 R CB 0.418 30.682 30.300 -0.059 0.000 1.054 69 R HN 0.509 nan 8.270 nan 0.000 0.507 70 I N 1.499 122.034 120.570 -0.058 0.000 2.382 70 I HA 0.415 4.585 4.170 0.000 0.000 0.285 70 I C -0.275 175.793 176.117 -0.082 0.000 1.007 70 I CA -0.689 60.572 61.300 -0.065 0.000 1.142 70 I CB 1.723 39.696 38.000 -0.044 0.000 1.289 70 I HN 0.599 nan 8.210 nan 0.000 0.453 71 A N 4.498 127.250 122.820 -0.113 0.000 2.311 71 A HA 0.903 5.223 4.320 0.000 0.000 0.334 71 A C -0.233 177.265 177.584 -0.144 0.000 1.139 71 A CA -0.391 51.564 52.037 -0.138 0.000 0.830 71 A CB 1.899 20.788 19.000 -0.186 0.000 1.234 71 A HN 0.595 nan 8.150 nan 0.000 0.483 72 T N -1.189 113.278 114.554 -0.146 0.000 2.681 72 T HA 0.627 4.977 4.350 0.000 0.000 0.296 72 T C -1.361 173.223 174.700 -0.194 0.000 1.157 72 T CA 0.293 62.295 62.100 -0.164 0.000 1.025 72 T CB 1.237 70.048 68.868 -0.094 0.000 1.441 72 T HN 1.789 nan 8.240 nan 0.000 0.504 73 V N 0.697 120.470 119.914 -0.234 0.000 2.823 73 V HA 0.994 5.115 4.120 0.000 0.000 0.312 73 V C -0.386 175.663 176.094 -0.074 0.000 1.072 73 V CA -0.460 61.687 62.300 -0.255 0.000 0.937 73 V CB 1.200 32.557 31.823 -0.776 0.000 1.013 73 V HN 1.207 nan 8.190 nan 0.000 0.430 74 T N -0.599 113.973 114.554 0.031 0.000 2.883 74 T HA 0.589 4.939 4.350 0.000 0.000 0.296 74 T C 0.119 174.891 174.700 0.120 0.000 1.117 74 T CA -0.039 62.115 62.100 0.089 0.000 1.006 74 T CB 1.420 70.326 68.868 0.064 0.000 1.191 74 T HN 1.630 nan 8.240 nan 0.000 0.508 75 N N -0.652 118.106 118.700 0.096 0.000 2.708 75 N HA -0.184 4.556 4.740 0.000 0.000 0.249 75 N C -1.005 174.332 175.510 -0.289 0.000 1.097 75 N CA 0.545 53.607 53.050 0.020 0.000 0.710 75 N CB -1.572 36.957 38.487 0.070 0.000 1.032 75 N HN 0.685 nan 8.380 nan 0.000 0.551 76 F N 0.361 120.088 119.950 -0.371 0.000 2.450 76 F HA 0.631 5.158 4.527 0.000 0.000 0.332 76 F C -1.502 174.140 175.800 -0.262 0.000 1.093 76 F CA -1.883 55.948 58.000 -0.281 0.000 1.003 76 F CB 1.573 40.556 39.000 -0.030 0.000 1.151 76 F HN -0.065 nan 8.300 nan 0.000 0.474 77 P HA 0.002 nan 4.420 nan 0.000 0.267 77 P C 1.013 178.068 177.300 -0.409 0.000 1.289 77 P CA 0.574 63.048 63.100 -1.043 0.000 0.866 77 P CB -0.253 30.770 31.700 -1.130 0.000 1.309 78 H N 0.220 119.234 119.070 -0.093 0.000 2.387 78 H HA -0.048 4.508 4.556 0.000 0.000 0.299 78 H C 1.271 176.564 175.328 -0.059 0.000 1.099 78 H CA 1.138 57.160 56.048 -0.043 0.000 1.315 78 H CB -1.304 28.433 29.762 -0.042 0.000 1.380 78 H HN 0.180 nan 8.280 nan 0.000 0.513 79 G N 1.884 110.667 108.800 -0.028 0.000 2.246 79 G HA2 -0.289 3.671 3.960 0.000 0.000 0.273 79 G HA3 -0.289 3.671 3.960 0.000 0.000 0.273 79 G C -0.414 174.498 174.900 0.019 0.000 1.055 79 G CA 0.245 45.364 45.100 0.031 0.000 0.851 79 G HN 0.512 nan 8.290 nan 0.000 0.500 80 N N 0.486 119.355 118.700 0.281 0.000 2.340 80 N HA 0.308 5.048 4.740 0.000 0.000 0.236 80 N C 1.047 176.549 175.510 -0.014 0.000 1.296 80 N CA 0.381 53.464 53.050 0.055 0.000 0.896 80 N CB 0.449 38.909 38.487 -0.044 0.000 1.127 80 N HN 0.507 nan 8.380 nan 0.000 0.442 81 D N -1.923 118.440 120.400 -0.061 0.000 2.358 81 D HA -0.023 4.617 4.640 0.000 0.000 0.224 81 D C -0.461 175.808 176.300 -0.052 0.000 1.123 81 D CA -0.120 53.836 54.000 -0.073 0.000 0.833 81 D CB -0.258 40.494 40.800 -0.080 0.000 0.946 81 D HN 0.236 nan 8.370 nan 0.000 0.505 82 D N 1.011 121.390 120.400 -0.034 0.000 2.411 82 D HA 0.114 4.755 4.640 0.000 0.000 0.225 82 D C 1.276 177.568 176.300 -0.013 0.000 1.156 82 D CA -0.370 53.615 54.000 -0.026 0.000 0.874 82 D CB 0.693 41.476 40.800 -0.029 0.000 1.034 82 D HN 0.098 nan 8.370 nan 0.000 0.502 83 I N 2.486 123.045 120.570 -0.019 0.000 2.226 83 I HA -0.247 3.923 4.170 0.000 0.000 0.245 83 I C 1.640 177.754 176.117 -0.005 0.000 1.100 83 I CA 0.677 61.968 61.300 -0.015 0.000 1.374 83 I CB 0.053 38.042 38.000 -0.017 0.000 1.057 83 I HN 0.315 nan 8.210 nan 0.000 0.413 84 D N 1.134 121.530 120.400 -0.006 0.000 2.123 84 D HA -0.160 4.480 4.640 0.000 0.000 0.196 84 D C 2.265 178.566 176.300 0.003 0.000 0.992 84 D CA 1.439 55.437 54.000 -0.003 0.000 0.833 84 D CB -0.168 40.628 40.800 -0.007 0.000 0.954 84 D HN 0.366 nan 8.370 nan 0.000 0.455 85 I N 1.089 121.664 120.570 0.008 0.000 2.202 85 I HA -0.220 3.950 4.170 0.000 0.000 0.242 85 I C 2.513 178.656 176.117 0.042 0.000 1.091 85 I CA 0.874 62.187 61.300 0.022 0.000 1.368 85 I CB -0.196 37.818 38.000 0.023 0.000 1.058 85 I HN -0.083 nan 8.210 nan 0.000 0.410 86 A N 0.690 123.537 122.820 0.045 0.000 1.902 86 A HA -0.231 4.090 4.320 0.000 0.000 0.217 86 A C 2.239 179.842 177.584 0.032 0.000 1.181 86 A CA 1.577 53.645 52.037 0.052 0.000 0.623 86 A CB -0.771 18.252 19.000 0.037 0.000 0.818 86 A HN 0.387 nan 8.150 nan 0.000 0.443 87 L N -0.347 120.886 121.223 0.016 0.000 2.056 87 L HA 0.001 4.341 4.340 0.000 0.000 0.207 87 L C 2.658 179.533 176.870 0.008 0.000 1.078 87 L CA 2.131 56.976 54.840 0.008 0.000 0.749 87 L CB -0.851 41.207 42.059 -0.000 0.000 0.901 87 L HN 0.331 nan 8.230 nan 0.000 0.433 88 A N -0.708 122.118 122.820 0.009 0.000 1.902 88 A HA -0.221 4.099 4.320 0.000 0.000 0.217 88 A C 2.150 179.741 177.584 0.011 0.000 1.181 88 A CA 1.834 53.873 52.037 0.003 0.000 0.623 88 A CB -0.630 18.371 19.000 0.002 0.000 0.818 88 A HN 0.617 nan 8.150 nan 0.000 0.443 89 E N -0.898 119.322 120.200 0.032 0.000 2.110 89 E HA -0.124 4.227 4.350 0.000 0.000 0.193 89 E C 2.031 178.660 176.600 0.049 0.000 0.988 89 E CA 1.526 57.956 56.400 0.051 0.000 0.804 89 E CB -0.331 29.414 29.700 0.075 0.000 0.745 89 E HN 0.590 nan 8.360 nan 0.000 0.458 90 T N 0.879 115.455 114.554 0.036 0.000 2.777 90 T HA -0.104 4.246 4.350 0.000 0.000 0.266 90 T C 1.816 176.527 174.700 0.018 0.000 1.040 90 T CA 0.949 63.066 62.100 0.028 0.000 1.141 90 T CB -0.092 68.788 68.868 0.019 0.000 0.868 90 T HN 0.106 nan 8.240 nan 0.000 0.444 91 R N 0.829 121.332 120.500 0.004 0.000 2.115 91 R HA 0.087 4.427 4.340 0.000 0.000 0.230 91 R C 2.765 179.048 176.300 -0.028 0.000 1.111 91 R CA 1.124 57.216 56.100 -0.012 0.000 0.976 91 R CB -0.354 29.934 30.300 -0.021 0.000 0.870 91 R HN 0.342 nan 8.270 nan 0.000 0.445 92 A N 1.225 124.029 122.820 -0.028 0.000 1.898 92 A HA -0.069 4.251 4.320 0.000 0.000 0.216 92 A C 2.364 179.950 177.584 0.003 0.000 1.181 92 A CA 1.517 53.504 52.037 -0.083 0.000 0.620 92 A CB -0.580 18.386 19.000 -0.056 0.000 0.819 92 A HN 0.370 nan 8.150 nan 0.000 0.442 93 A N 0.056 122.946 122.820 0.117 0.000 1.908 93 A HA -0.117 4.203 4.320 0.000 0.000 0.218 93 A C 2.116 179.775 177.584 0.125 0.000 1.181 93 A CA 1.598 53.749 52.037 0.190 0.000 0.627 93 A CB -0.634 18.425 19.000 0.098 0.000 0.818 93 A HN 0.504 nan 8.150 nan 0.000 0.445 94 I N -0.314 120.286 120.570 0.051 0.000 2.226 94 I HA -0.283 3.888 4.170 0.000 0.000 0.245 94 I C 2.959 179.087 176.117 0.018 0.000 1.100 94 I CA 1.080 62.396 61.300 0.026 0.000 1.374 94 I CB -0.334 37.668 38.000 0.004 0.000 1.057 94 I HN 0.359 nan 8.210 nan 0.000 0.413 95 A N -0.007 122.797 122.820 -0.025 0.000 1.933 95 A HA -0.236 4.084 4.320 0.000 0.000 0.218 95 A C 2.113 179.670 177.584 -0.045 0.000 1.175 95 A CA 1.479 53.472 52.037 -0.074 0.000 0.628 95 A CB -0.923 17.980 19.000 -0.162 0.000 0.814 95 A HN 0.408 nan 8.150 nan 0.000 0.444 96 Y N -0.875 119.412 120.300 -0.022 0.000 2.352 96 Y HA 0.168 4.719 4.550 0.000 0.000 0.292 96 Y C 2.015 177.905 175.900 -0.017 0.000 1.136 96 Y CA 0.919 59.005 58.100 -0.023 0.000 1.227 96 Y CB -0.104 38.339 38.460 -0.028 0.000 0.991 96 Y HN 0.491 nan 8.280 nan 0.000 0.545 97 G N -1.351 107.532 108.800 0.139 0.000 2.151 97 G HA2 -0.018 3.942 3.960 0.000 0.000 0.140 97 G HA3 -0.018 3.942 3.960 0.000 0.000 0.140 97 G C 0.129 175.056 174.900 0.046 0.000 1.020 97 G CA -0.393 44.750 45.100 0.071 0.000 0.688 97 G HN 0.522 nan 8.290 nan 0.000 0.500 98 A N 0.104 122.954 122.820 0.050 0.000 2.498 98 A HA 0.513 4.833 4.320 0.000 0.000 0.239 98 A C 1.159 178.740 177.584 -0.004 0.000 1.068 98 A CA 0.968 53.012 52.037 0.013 0.000 0.766 98 A CB 0.341 19.347 19.000 0.011 0.000 1.003 98 A HN 0.182 nan 8.150 nan 0.000 0.497 99 D N 0.551 120.936 120.400 -0.024 0.000 2.301 99 D HA 0.074 4.714 4.640 0.000 0.000 0.206 99 D C 0.069 176.345 176.300 -0.040 0.000 0.979 99 D CA 1.111 55.094 54.000 -0.029 0.000 0.874 99 D CB 0.404 41.182 40.800 -0.037 0.000 0.968 99 D HN 0.788 nan 8.370 nan 0.000 0.510 100 E N -0.122 120.042 120.200 -0.059 0.000 2.366 100 E HA 0.484 4.834 4.350 0.000 0.000 0.278 100 E C -1.266 175.287 176.600 -0.079 0.000 0.923 100 E CA -0.664 55.689 56.400 -0.078 0.000 0.761 100 E CB 3.323 32.941 29.700 -0.136 0.000 1.231 100 E HN -0.284 nan 8.360 nan 0.000 0.443 101 V N 1.900 121.775 119.914 -0.065 0.000 2.487 101 V HA 0.254 4.375 4.120 0.000 0.000 0.298 101 V C -1.193 174.865 176.094 -0.060 0.000 1.028 101 V CA -0.865 61.402 62.300 -0.054 0.000 0.860 101 V CB 1.795 33.607 31.823 -0.018 0.000 0.991 101 V HN 0.624 nan 8.190 nan 0.000 0.427 102 D N 3.448 123.801 120.400 -0.079 0.000 2.443 102 D HA 0.377 5.017 4.640 0.000 0.000 0.221 102 D C -0.334 175.972 176.300 0.010 0.000 1.097 102 D CA 0.123 54.087 54.000 -0.060 0.000 0.865 102 D CB 1.796 42.529 40.800 -0.113 0.000 1.034 102 D HN 0.292 nan 8.370 nan 0.000 0.511 103 V N 2.979 122.922 119.914 0.049 0.000 2.617 103 V HA 0.341 4.461 4.120 0.000 0.000 0.298 103 V C -0.329 175.850 176.094 0.141 0.000 1.048 103 V CA -0.555 61.799 62.300 0.089 0.000 0.964 103 V CB 1.790 33.654 31.823 0.069 0.000 1.004 103 V HN 0.240 nan 8.190 nan 0.000 0.466 104 V N 7.330 127.340 119.914 0.160 0.000 2.432 104 V HA 0.238 4.358 4.120 0.000 0.000 0.271 104 V C 0.100 176.330 176.094 0.227 0.000 1.046 104 V CA -0.339 62.081 62.300 0.199 0.000 0.945 104 V CB 0.840 32.752 31.823 0.148 0.000 0.992 104 V HN 0.753 nan 8.190 nan 0.000 0.471 105 F N 8.618 128.651 119.950 0.138 0.000 2.506 105 F HA 0.308 4.836 4.527 0.000 0.000 0.351 105 F C -1.562 174.329 175.800 0.151 0.000 1.136 105 F CA -1.894 56.187 58.000 0.134 0.000 1.298 105 F CB 0.877 39.963 39.000 0.143 0.000 1.145 105 F HN 0.357 nan 8.300 nan 0.000 0.593 106 P HA -0.002 nan 4.420 nan 0.000 0.244 106 P C -0.344 176.963 177.300 0.011 0.000 1.769 106 P CA 0.151 63.123 63.100 -0.213 0.000 1.102 106 P CB -0.831 30.681 31.700 -0.313 0.000 1.937 107 Y N 1.989 122.471 120.300 0.303 0.000 2.293 107 Y HA -0.037 4.513 4.550 0.000 0.000 0.291 107 Y C 2.151 178.163 175.900 0.186 0.000 1.137 107 Y CA 0.612 58.922 58.100 0.351 0.000 1.202 107 Y CB -1.033 37.583 38.460 0.260 0.000 0.990 107 Y HN -0.050 nan 8.280 nan 0.000 0.537 108 R N 0.836 121.185 120.500 -0.252 0.000 2.092 108 R HA -0.036 4.304 4.340 0.000 0.000 0.231 108 R C 2.600 178.897 176.300 -0.005 0.000 1.119 108 R CA 1.047 57.093 56.100 -0.091 0.000 0.970 108 R CB -0.511 29.656 30.300 -0.222 0.000 0.864 108 R HN 0.535 nan 8.270 nan 0.000 0.440 109 A N 1.310 124.110 122.820 -0.033 0.000 1.902 109 A HA -0.162 4.158 4.320 0.000 0.000 0.217 109 A C 2.073 179.694 177.584 0.062 0.000 1.181 109 A CA 1.051 53.084 52.037 -0.006 0.000 0.623 109 A CB -0.436 18.534 19.000 -0.050 0.000 0.818 109 A HN 0.242 nan 8.150 nan 0.000 0.443 110 L N -0.509 120.800 121.223 0.144 0.000 2.017 110 L HA -0.122 4.218 4.340 0.000 0.000 0.208 110 L C 2.444 179.405 176.870 0.152 0.000 1.073 110 L CA 2.226 57.190 54.840 0.207 0.000 0.745 110 L CB -0.514 41.782 42.059 0.395 0.000 0.894 110 L HN 0.440 nan 8.230 nan 0.000 0.432 111 M N -0.805 118.889 119.600 0.156 0.000 2.213 111 M HA -0.147 4.333 4.480 0.000 0.000 0.263 111 M C 2.025 178.373 176.300 0.080 0.000 1.062 111 M CA 1.651 57.023 55.300 0.120 0.000 1.105 111 M CB -0.507 32.176 32.600 0.139 0.000 1.385 111 M HN 0.440 nan 8.290 nan 0.000 0.417 112 A N -0.520 122.339 122.820 0.066 0.000 2.208 112 A HA 0.372 4.692 4.320 0.000 0.000 0.209 112 A C 1.683 179.292 177.584 0.041 0.000 1.161 112 A CA 0.919 52.981 52.037 0.043 0.000 0.782 112 A CB -0.517 18.499 19.000 0.026 0.000 0.816 112 A HN 0.642 nan 8.150 nan 0.000 0.477 113 G N -0.992 107.840 108.800 0.054 0.000 2.192 113 G HA2 -0.198 3.762 3.960 0.000 0.000 0.193 113 G HA3 -0.198 3.762 3.960 0.000 0.000 0.193 113 G C -0.074 174.856 174.900 0.049 0.000 0.999 113 G CA 0.057 45.187 45.100 0.049 0.000 0.659 113 G HN 0.469 nan 8.290 nan 0.000 0.503 114 N N 1.229 119.960 118.700 0.053 0.000 2.558 114 N HA 0.374 5.115 4.740 0.000 0.000 0.233 114 N C 1.134 176.690 175.510 0.076 0.000 1.038 114 N CA -0.101 52.977 53.050 0.046 0.000 0.934 114 N CB 0.696 39.195 38.487 0.021 0.000 1.175 114 N HN 0.535 nan 8.380 nan 0.000 0.512 115 E N 1.454 121.705 120.200 0.085 0.000 2.318 115 E HA -0.124 4.227 4.350 0.000 0.000 0.193 115 E C 0.859 177.537 176.600 0.129 0.000 0.998 115 E CA 0.383 56.863 56.400 0.133 0.000 0.859 115 E CB 0.380 30.147 29.700 0.110 0.000 0.812 115 E HN 0.502 nan 8.360 nan 0.000 0.492 116 Q N 1.135 120.979 119.800 0.074 0.000 2.079 116 Q HA -0.100 4.240 4.340 0.000 0.000 0.200 116 Q C 2.108 178.166 176.000 0.097 0.000 0.974 116 Q CA 0.964 56.812 55.803 0.075 0.000 0.840 116 Q CB -0.314 28.440 28.738 0.028 0.000 0.898 116 Q HN 0.169 nan 8.270 nan 0.000 0.430 117 V N -0.107 119.824 119.914 0.029 0.000 2.407 117 V HA -0.161 3.959 4.120 0.000 0.000 0.248 117 V C 1.878 177.910 176.094 -0.103 0.000 1.055 117 V CA 2.314 64.599 62.300 -0.026 0.000 1.049 117 V CB -0.875 30.912 31.823 -0.060 0.000 0.662 117 V HN 0.568 nan 8.190 nan 0.000 0.455 118 G N -1.284 107.402 108.800 -0.189 0.000 2.418 118 G HA2 -0.315 3.645 3.960 0.000 0.000 0.217 118 G HA3 -0.315 3.645 3.960 0.000 0.000 0.217 118 G C 1.531 176.376 174.900 -0.092 0.000 1.158 118 G CA 1.040 45.821 45.100 -0.532 0.000 0.771 118 G HN 0.571 nan 8.290 nan 0.000 0.545 119 F N 1.993 121.943 119.950 -0.001 0.000 2.102 119 F HA -0.046 4.482 4.527 0.000 0.000 0.298 119 F C 2.237 178.047 175.800 0.017 0.000 1.105 119 F CA 1.882 59.919 58.000 0.060 0.000 1.239 119 F CB -0.029 39.011 39.000 0.066 0.000 0.991 119 F HN 0.073 nan 8.300 nan 0.000 0.474 120 D N 0.586 121.112 120.400 0.209 0.000 2.144 120 D HA -0.193 4.448 4.640 0.000 0.000 0.199 120 D C 2.357 178.635 176.300 -0.036 0.000 0.984 120 D CA 1.379 55.436 54.000 0.096 0.000 0.834 120 D CB -0.651 40.215 40.800 0.110 0.000 0.955 120 D HN 0.394 nan 8.370 nan 0.000 0.465 121 L N 0.397 121.579 121.223 -0.068 0.000 2.027 121 L HA -0.152 4.188 4.340 0.000 0.000 0.206 121 L C 2.282 179.103 176.870 -0.082 0.000 1.074 121 L CA 0.911 55.702 54.840 -0.083 0.000 0.745 121 L CB -0.056 41.926 42.059 -0.128 0.000 0.898 121 L HN -0.132 nan 8.230 nan 0.000 0.433 122 V N 0.125 119.980 119.914 -0.099 0.000 2.343 122 V HA -0.324 3.796 4.120 0.000 0.000 0.247 122 V C 2.550 178.567 176.094 -0.129 0.000 1.051 122 V CA 2.181 64.440 62.300 -0.070 0.000 1.036 122 V CB -0.634 31.180 31.823 -0.015 0.000 0.654 122 V HN 0.480 nan 8.190 nan 0.000 0.451 123 K N 0.258 120.512 120.400 -0.243 0.000 2.057 123 K HA -0.190 4.130 4.320 0.000 0.000 0.207 123 K C 2.198 178.732 176.600 -0.111 0.000 1.049 123 K CA 1.608 57.750 56.287 -0.243 0.000 0.931 123 K CB -0.341 31.938 32.500 -0.367 0.000 0.714 123 K HN 0.424 nan 8.250 nan 0.000 0.440 124 A N 1.065 123.839 122.820 -0.077 0.000 1.902 124 A HA -0.212 4.108 4.320 0.000 0.000 0.217 124 A C 2.580 180.146 177.584 -0.030 0.000 1.181 124 A CA 1.751 53.765 52.037 -0.038 0.000 0.623 124 A CB -1.231 17.754 19.000 -0.024 0.000 0.818 124 A HN 0.764 nan 8.150 nan 0.000 0.443 125 C N -0.777 118.504 119.300 -0.030 0.000 2.440 125 C HA 0.036 4.496 4.460 0.000 0.000 0.278 125 C C 2.508 177.488 174.990 -0.016 0.000 1.295 125 C CA 1.497 60.507 59.018 -0.015 0.000 1.738 125 C CB -1.048 26.690 27.740 -0.004 0.000 1.987 125 C HN 0.510 nan 8.230 nan 0.000 0.492 126 K N 1.843 122.226 120.400 -0.028 0.000 2.057 126 K HA -0.166 4.154 4.320 0.000 0.000 0.207 126 K C 2.179 178.767 176.600 -0.020 0.000 1.049 126 K CA 2.204 58.477 56.287 -0.024 0.000 0.931 126 K CB -0.811 31.665 32.500 -0.041 0.000 0.714 126 K HN 0.753 nan 8.250 nan 0.000 0.440 127 E N -0.536 119.649 120.200 -0.025 0.000 2.085 127 E HA -0.216 4.135 4.350 0.000 0.000 0.194 127 E C 1.739 178.333 176.600 -0.010 0.000 0.994 127 E CA 1.300 57.691 56.400 -0.016 0.000 0.801 127 E CB -0.254 29.437 29.700 -0.015 0.000 0.743 127 E HN 0.398 nan 8.360 nan 0.000 0.453 128 A N 0.413 123.227 122.820 -0.010 0.000 1.898 128 A HA -0.174 4.146 4.320 0.000 0.000 0.216 128 A C 2.503 180.084 177.584 -0.006 0.000 1.181 128 A CA 1.379 53.411 52.037 -0.008 0.000 0.620 128 A CB -0.889 18.107 19.000 -0.007 0.000 0.819 128 A HN 0.532 nan 8.150 nan 0.000 0.442 129 C N -1.026 118.271 119.300 -0.005 0.000 2.432 129 C HA 0.067 4.528 4.460 0.000 0.000 0.277 129 C C 3.338 178.326 174.990 -0.003 0.000 1.249 129 C CA 0.782 59.798 59.018 -0.003 0.000 1.725 129 C CB -1.342 26.397 27.740 -0.002 0.000 2.028 129 C HN 0.702 nan 8.230 nan 0.000 0.477 130 A N 0.585 123.403 122.820 -0.004 0.000 1.940 130 A HA -0.004 4.317 4.320 0.000 0.000 0.219 130 A C 2.312 179.894 177.584 -0.003 0.000 1.176 130 A CA 2.110 54.145 52.037 -0.003 0.000 0.631 130 A CB -0.868 18.130 19.000 -0.003 0.000 0.814 130 A HN 0.622 nan 8.150 nan 0.000 0.446 131 A N -1.021 121.797 122.820 -0.004 0.000 2.125 131 A HA 0.309 4.630 4.320 0.000 0.000 0.219 131 A C 1.918 179.500 177.584 -0.004 0.000 1.156 131 A CA 1.664 53.699 52.037 -0.004 0.000 0.671 131 A CB -0.470 18.528 19.000 -0.004 0.000 0.794 131 A HN 1.165 nan 8.150 nan 0.000 0.459 132 A N -1.176 121.642 122.820 -0.004 0.000 2.538 132 A HA 0.359 4.679 4.320 0.000 0.000 0.269 132 A C 0.486 178.068 177.584 -0.003 0.000 1.231 132 A CA 0.079 52.114 52.037 -0.004 0.000 0.948 132 A CB -0.124 18.873 19.000 -0.004 0.000 1.110 132 A HN 0.378 nan 8.150 nan 0.000 0.529 133 N N -0.461 118.237 118.700 -0.003 0.000 2.740 133 N HA -0.127 4.613 4.740 0.000 0.000 0.248 133 N C -0.579 174.928 175.510 -0.004 0.000 1.062 133 N CA 1.066 54.114 53.050 -0.003 0.000 0.704 133 N CB -1.409 37.077 38.487 -0.003 0.000 0.968 133 N HN 0.273 nan 8.380 nan 0.000 0.547 134 V N 1.158 121.069 119.914 -0.004 0.000 2.495 134 V HA 0.443 4.563 4.120 0.000 0.000 0.298 134 V C 0.839 176.931 176.094 -0.003 0.000 1.031 134 V CA -0.761 61.535 62.300 -0.007 0.000 0.871 134 V CB 2.308 34.128 31.823 -0.006 0.000 0.988 134 V HN 0.113 nan 8.190 nan 0.000 0.432 135 L N 4.575 125.795 121.223 -0.004 0.000 2.395 135 L HA 0.485 4.825 4.340 0.000 0.000 0.269 135 L C -0.450 176.425 176.870 0.008 0.000 1.133 135 L CA -0.407 54.443 54.840 0.017 0.000 0.812 135 L CB 1.196 43.280 42.059 0.042 0.000 1.125 135 L HN 0.469 nan 8.230 nan 0.000 0.452 136 L N 3.538 124.783 121.223 0.036 0.000 2.325 136 L HA 0.414 4.754 4.340 0.000 0.000 0.281 136 L C -0.662 176.247 176.870 0.065 0.000 1.004 136 L CA -0.143 54.714 54.840 0.029 0.000 0.823 136 L CB 0.964 43.038 42.059 0.025 0.000 1.236 136 L HN 0.437 nan 8.230 nan 0.000 0.415 137 K N 4.203 124.615 120.400 0.019 0.000 2.123 137 K HA 0.686 5.006 4.320 0.000 0.000 0.259 137 K C -1.337 175.295 176.600 0.053 0.000 0.960 137 K CA -0.942 55.369 56.287 0.041 0.000 0.872 137 K CB 2.484 34.913 32.500 -0.118 0.000 1.079 137 K HN 0.363 nan 8.250 nan 0.000 0.440 138 V N 4.058 124.025 119.914 0.089 0.000 2.407 138 V HA 0.327 4.447 4.120 0.000 0.000 0.291 138 V C -0.235 175.920 176.094 0.101 0.000 1.018 138 V CA -0.816 61.554 62.300 0.117 0.000 0.842 138 V CB 1.251 33.169 31.823 0.159 0.000 0.996 138 V HN 0.625 nan 8.190 nan 0.000 0.426 139 I N 6.173 126.815 120.570 0.119 0.000 2.337 139 I HA 0.277 4.447 4.170 0.000 0.000 0.291 139 I C 1.261 177.455 176.117 0.127 0.000 1.046 139 I CA -0.047 61.310 61.300 0.094 0.000 1.324 139 I CB 1.111 39.181 38.000 0.116 0.000 1.409 139 I HN 0.718 nan 8.210 nan 0.000 0.494 140 I N 1.651 122.239 120.570 0.030 0.000 3.860 140 I HA 0.273 4.443 4.170 0.000 0.000 0.319 140 I C 0.428 176.483 176.117 -0.104 0.000 1.279 140 I CA 0.009 61.292 61.300 -0.029 0.000 1.220 140 I CB -0.032 37.853 38.000 -0.191 0.000 1.027 140 I HN 0.609 nan 8.210 nan 0.000 0.428 141 E N 2.520 122.628 120.200 -0.154 0.000 2.252 141 E HA -0.197 4.153 4.350 0.000 0.000 0.199 141 E C 1.074 177.499 176.600 -0.293 0.000 1.352 141 E CA 0.766 56.969 56.400 -0.327 0.000 0.682 141 E CB -1.393 27.819 29.700 -0.815 0.000 1.142 141 E HN 0.782 nan 8.360 nan 0.000 0.367 142 T N -2.447 112.024 114.554 -0.139 0.000 2.778 142 T HA -0.194 4.156 4.350 0.000 0.000 0.269 142 T C 1.923 176.575 174.700 -0.080 0.000 1.050 142 T CA 1.362 63.414 62.100 -0.081 0.000 1.137 142 T CB -0.375 68.488 68.868 -0.008 0.000 0.860 142 T HN 0.459 nan 8.240 nan 0.000 0.468 143 G N 1.015 109.760 108.800 -0.091 0.000 2.448 143 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 143 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 143 G C 1.692 176.546 174.900 -0.077 0.000 1.127 143 G CA 0.525 45.587 45.100 -0.064 0.000 0.766 143 G HN 0.472 nan 8.290 nan 0.000 0.552 144 E N -0.010 120.096 120.200 -0.158 0.000 2.216 144 E HA 0.154 4.504 4.350 0.000 0.000 0.192 144 E C 2.700 179.271 176.600 -0.048 0.000 0.973 144 E CA -0.074 56.258 56.400 -0.113 0.000 0.851 144 E CB -0.146 29.423 29.700 -0.220 0.000 0.804 144 E HN 0.395 nan 8.360 nan 0.000 0.477 145 L N 0.677 121.846 121.223 -0.089 0.000 2.046 145 L HA -0.180 4.160 4.340 0.000 0.000 0.208 145 L C 2.074 178.948 176.870 0.006 0.000 1.077 145 L CA 1.460 56.296 54.840 -0.006 0.000 0.747 145 L CB -0.295 41.748 42.059 -0.027 0.000 0.896 145 L HN 0.197 nan 8.230 nan 0.000 0.432 146 K N -0.825 119.569 120.400 -0.011 0.000 8.623 146 K HA -0.245 4.075 4.320 0.000 0.000 0.494 146 K C -0.077 176.528 176.600 0.007 0.000 0.366 146 K CA 2.123 58.412 56.287 0.002 0.000 1.954 146 K CB -1.186 31.322 32.500 0.012 0.000 0.699 146 K HN 0.302 nan 8.250 nan 0.000 0.968 147 D N 1.020 121.427 120.400 0.012 0.000 2.350 147 D HA 0.011 4.651 4.640 0.000 0.000 0.249 147 D C 0.891 177.195 176.300 0.007 0.000 1.119 147 D CA 0.287 54.294 54.000 0.012 0.000 0.886 147 D CB 1.547 42.358 40.800 0.017 0.000 1.195 147 D HN 0.356 nan 8.370 nan 0.000 0.437 148 E N 1.983 122.185 120.200 0.004 0.000 2.097 148 E HA -0.260 4.090 4.350 0.000 0.000 0.196 148 E C 1.715 178.314 176.600 -0.002 0.000 1.000 148 E CA 1.328 57.727 56.400 -0.001 0.000 0.804 148 E CB 0.126 29.824 29.700 -0.004 0.000 0.740 148 E HN 0.547 nan 8.360 nan 0.000 0.454 149 A N 0.823 123.645 122.820 0.003 0.000 1.902 149 A HA -0.159 4.161 4.320 0.000 0.000 0.217 149 A C 2.194 179.783 177.584 0.008 0.000 1.181 149 A CA 1.190 53.231 52.037 0.006 0.000 0.623 149 A CB -0.591 18.416 19.000 0.011 0.000 0.818 149 A HN 0.322 nan 8.150 nan 0.000 0.443 150 L N -0.738 120.492 121.223 0.013 0.000 2.109 150 L HA -0.110 4.230 4.340 0.000 0.000 0.207 150 L C 2.425 179.288 176.870 -0.012 0.000 1.086 150 L CA 0.912 55.763 54.840 0.017 0.000 0.760 150 L CB -0.376 41.704 42.059 0.034 0.000 0.910 150 L HN 0.380 nan 8.230 nan 0.000 0.437 151 I N -0.606 119.953 120.570 -0.019 0.000 2.252 151 I HA -0.280 3.890 4.170 0.000 0.000 0.245 151 I C 2.716 178.807 176.117 -0.043 0.000 1.102 151 I CA 1.212 62.490 61.300 -0.037 0.000 1.385 151 I CB -0.263 37.725 38.000 -0.019 0.000 1.064 151 I HN 0.200 nan 8.210 nan 0.000 0.414 152 R N 0.565 121.050 120.500 -0.025 0.000 2.075 152 R HA -0.194 4.147 4.340 0.000 0.000 0.232 152 R C 2.325 178.613 176.300 -0.021 0.000 1.126 152 R CA 1.213 57.301 56.100 -0.020 0.000 0.963 152 R CB -0.288 30.006 30.300 -0.011 0.000 0.858 152 R HN 0.083 nan 8.270 nan 0.000 0.435 153 K N 1.125 121.517 120.400 -0.014 0.000 2.026 153 K HA -0.075 4.245 4.320 0.000 0.000 0.208 153 K C 1.851 178.428 176.600 -0.038 0.000 1.048 153 K CA 1.785 58.074 56.287 0.003 0.000 0.929 153 K CB -0.422 32.097 32.500 0.031 0.000 0.713 153 K HN 0.147 nan 8.250 nan 0.000 0.439 154 A N -0.189 122.546 122.820 -0.143 0.000 1.933 154 A HA -0.118 4.202 4.320 0.000 0.000 0.218 154 A C 2.263 179.629 177.584 -0.364 0.000 1.175 154 A CA 2.115 53.880 52.037 -0.454 0.000 0.628 154 A CB -0.756 17.880 19.000 -0.606 0.000 0.814 154 A HN 0.366 nan 8.150 nan 0.000 0.444 155 S N -0.175 115.422 115.700 -0.171 0.000 2.355 155 S HA -0.157 4.313 4.470 0.000 0.000 0.222 155 S C 1.843 176.435 174.600 -0.013 0.000 1.031 155 S CA 1.517 59.673 58.200 -0.074 0.000 0.993 155 S CB -0.311 62.875 63.200 -0.023 0.000 0.859 155 S HN 0.724 nan 8.310 nan 0.000 0.453 156 E N 0.897 121.100 120.200 0.005 0.000 2.051 156 E HA -0.102 4.248 4.350 0.000 0.000 0.192 156 E C 2.018 178.681 176.600 0.105 0.000 0.991 156 E CA 1.127 57.557 56.400 0.051 0.000 0.799 156 E CB -0.327 29.401 29.700 0.048 0.000 0.748 156 E HN 0.462 nan 8.360 nan 0.000 0.449 157 I N 1.072 121.721 120.570 0.131 0.000 2.179 157 I HA -0.270 3.900 4.170 0.000 0.000 0.242 157 I C 2.427 178.707 176.117 0.271 0.000 1.088 157 I CA 0.873 62.337 61.300 0.273 0.000 1.357 157 I CB -0.228 38.001 38.000 0.382 0.000 1.051 157 I HN 0.002 nan 8.210 nan 0.000 0.409 158 S N 0.871 116.681 115.700 0.184 0.000 2.370 158 S HA -0.137 4.333 4.470 0.000 0.000 0.226 158 S C 2.017 176.675 174.600 0.096 0.000 1.033 158 S CA 1.344 59.642 58.200 0.163 0.000 1.011 158 S CB -0.333 62.922 63.200 0.091 0.000 0.852 158 S HN 0.328 nan 8.310 nan 0.000 0.457 159 I N 1.304 121.926 120.570 0.086 0.000 2.179 159 I HA -0.209 3.961 4.170 0.000 0.000 0.242 159 I C 2.349 178.515 176.117 0.082 0.000 1.088 159 I CA 1.232 62.575 61.300 0.071 0.000 1.357 159 I CB -0.262 37.777 38.000 0.065 0.000 1.051 159 I HN 0.213 nan 8.210 nan 0.000 0.409 160 K N 0.818 121.300 120.400 0.136 0.000 2.147 160 K HA -0.108 4.212 4.320 0.000 0.000 0.205 160 K C 2.023 178.714 176.600 0.153 0.000 1.049 160 K CA 1.412 57.823 56.287 0.206 0.000 0.936 160 K CB -0.214 32.484 32.500 0.330 0.000 0.722 160 K HN 0.309 nan 8.250 nan 0.000 0.446 161 A N 0.230 123.018 122.820 -0.053 0.000 2.206 161 A HA 0.132 4.452 4.320 0.000 0.000 0.211 161 A C 1.368 178.812 177.584 -0.234 0.000 1.158 161 A CA 1.055 52.795 52.037 -0.496 0.000 0.761 161 A CB -0.160 18.479 19.000 -0.601 0.000 0.801 161 A HN 0.432 nan 8.150 nan 0.000 0.473 162 G N -2.403 106.352 108.800 -0.075 0.000 2.159 162 G HA2 0.208 4.168 3.960 0.000 0.000 0.170 162 G HA3 0.208 4.168 3.960 0.000 0.000 0.170 162 G C 0.323 175.219 174.900 -0.006 0.000 1.007 162 G CA 0.001 45.079 45.100 -0.036 0.000 0.672 162 G HN 1.465 nan 8.290 nan 0.000 0.507 163 A N 0.301 123.131 122.820 0.016 0.000 2.540 163 A HA 0.480 4.800 4.320 0.000 0.000 0.239 163 A C 1.164 178.774 177.584 0.045 0.000 1.061 163 A CA 1.030 53.096 52.037 0.048 0.000 0.758 163 A CB 0.285 19.331 19.000 0.076 0.000 0.991 163 A HN 0.221 nan 8.150 nan 0.000 0.502 164 D N 0.433 120.877 120.400 0.073 0.000 2.346 164 D HA 0.192 4.832 4.640 0.000 0.000 0.206 164 D C -0.576 175.735 176.300 0.018 0.000 1.001 164 D CA 1.262 55.291 54.000 0.048 0.000 0.871 164 D CB 0.148 41.012 40.800 0.105 0.000 0.943 164 D HN 0.470 nan 8.370 nan 0.000 0.518 165 F N 0.019 119.949 119.950 -0.034 0.000 2.641 165 F HA 0.361 4.888 4.527 -0.000 0.000 0.308 165 F C -0.729 175.067 175.800 -0.007 0.000 1.105 165 F CA -1.284 56.694 58.000 -0.036 0.000 0.964 165 F CB 1.876 40.816 39.000 -0.101 0.000 1.294 165 F HN -0.312 nan 8.300 nan 0.000 0.442 166 I N 0.822 121.533 120.570 0.235 0.000 2.433 166 I HA 0.644 4.814 4.170 0.000 0.000 0.292 166 I C -1.182 175.002 176.117 0.111 0.000 1.001 166 I CA -0.743 60.657 61.300 0.167 0.000 1.119 166 I CB 1.987 40.086 38.000 0.165 0.000 1.289 166 I HN 0.523 nan 8.210 nan 0.000 0.438 167 K N 3.669 124.079 120.400 0.017 0.000 2.270 167 K HA 0.402 4.722 4.320 0.000 0.000 0.255 167 K C 0.906 177.471 176.600 -0.059 0.000 0.936 167 K CA -0.247 55.967 56.287 -0.122 0.000 0.809 167 K CB 2.089 34.514 32.500 -0.125 0.000 1.131 167 K HN 0.874 nan 8.250 nan 0.000 0.427 168 T N -0.469 114.024 114.554 -0.101 0.000 2.737 168 T HA -0.010 4.340 4.350 0.000 0.000 0.265 168 T C 0.479 175.157 174.700 -0.036 0.000 1.038 168 T CA 0.863 62.957 62.100 -0.009 0.000 1.144 168 T CB -0.108 68.776 68.868 0.026 0.000 0.866 168 T HN 0.456 nan 8.240 nan 0.000 0.434 169 S N -0.171 115.498 115.700 -0.052 0.000 2.656 169 S HA 0.498 4.968 4.470 0.000 0.000 0.273 169 S C 0.838 175.438 174.600 0.001 0.000 1.168 169 S CA -0.288 57.886 58.200 -0.042 0.000 0.817 169 S CB 1.629 64.805 63.200 -0.041 0.000 1.146 169 S HN 0.514 nan 8.310 nan 0.000 0.475 170 T N -2.113 112.439 114.554 -0.003 0.000 3.051 170 T HA 0.386 4.736 4.350 0.000 0.000 0.255 170 T C 1.525 176.284 174.700 0.097 0.000 1.085 170 T CA 0.932 63.073 62.100 0.068 0.000 1.109 170 T CB -0.419 68.300 68.868 -0.249 0.000 0.921 170 T HN 1.910 nan 8.240 nan 0.000 0.488 171 G N 1.652 110.466 108.800 0.024 0.000 2.179 171 G HA2 -0.239 3.721 3.960 0.000 0.000 0.260 171 G HA3 -0.239 3.721 3.960 0.000 0.000 0.260 171 G C 0.837 175.753 174.900 0.026 0.000 0.977 171 G CA 0.348 45.468 45.100 0.034 0.000 0.641 171 G HN 0.491 nan 8.290 nan 0.000 0.533 172 K N -0.037 120.351 120.400 -0.020 0.000 2.358 172 K HA 0.404 4.724 4.320 0.000 0.000 0.197 172 K C 1.109 177.694 176.600 -0.026 0.000 1.025 172 K CA 0.934 57.202 56.287 -0.031 0.000 1.104 172 K CB 0.721 33.150 32.500 -0.120 0.000 0.855 172 K HN 0.925 nan 8.250 nan 0.000 0.531 173 V N -3.869 116.030 119.914 -0.026 0.000 3.103 173 V HA 0.660 4.780 4.120 0.000 0.000 0.318 173 V C 1.400 177.492 176.094 -0.003 0.000 1.114 173 V CA -0.580 61.712 62.300 -0.014 0.000 1.020 173 V CB 1.423 33.228 31.823 -0.030 0.000 1.085 173 V HN -0.078 nan 8.190 nan 0.000 0.446 174 A N 1.027 123.850 122.820 0.004 0.000 1.865 174 A HA 0.091 4.411 4.320 0.000 0.000 0.217 174 A C 1.070 178.661 177.584 0.011 0.000 1.191 174 A CA 1.979 54.023 52.037 0.011 0.000 0.623 174 A CB -0.621 18.387 19.000 0.014 0.000 0.826 174 A HN 1.045 nan 8.150 nan 0.000 0.444 175 V N 1.340 121.257 119.914 0.005 0.000 2.394 175 V HA 0.289 4.409 4.120 0.000 0.000 0.282 175 V C -0.059 176.036 176.094 0.002 0.000 1.031 175 V CA -0.746 61.561 62.300 0.011 0.000 0.881 175 V CB 1.078 32.908 31.823 0.011 0.000 0.982 175 V HN 0.518 nan 8.190 nan 0.000 0.451 176 N N 2.327 121.039 118.700 0.020 0.000 2.677 176 N HA 0.508 5.248 4.740 0.000 0.000 0.256 176 N C 0.275 175.813 175.510 0.047 0.000 1.441 176 N CA -0.289 52.770 53.050 0.014 0.000 0.902 176 N CB 0.430 38.924 38.487 0.012 0.000 1.540 176 N HN 0.632 nan 8.380 nan 0.000 0.382 177 A N 0.874 123.727 122.820 0.055 0.000 2.498 177 A HA 0.415 4.735 4.320 0.000 0.000 0.239 177 A C 0.364 178.094 177.584 0.244 0.000 1.068 177 A CA 0.431 52.536 52.037 0.114 0.000 0.766 177 A CB -0.426 18.567 19.000 -0.011 0.000 1.003 177 A HN 0.597 nan 8.150 nan 0.000 0.497 178 T N -0.253 114.492 114.554 0.317 0.000 2.900 178 T HA 0.611 4.961 4.350 0.000 0.000 0.303 178 T C -2.576 172.324 174.700 0.333 0.000 1.142 178 T CA -1.467 60.807 62.100 0.290 0.000 1.007 178 T CB 1.819 70.774 68.868 0.146 0.000 1.156 178 T HN 0.177 nan 8.240 nan 0.000 0.490 179 P HA -0.061 nan 4.420 nan 0.000 0.218 179 P C 1.382 178.717 177.300 0.058 0.000 1.148 179 P CA 0.951 64.040 63.100 -0.019 0.000 0.822 179 P CB 0.219 31.819 31.700 -0.168 0.000 0.784 180 E N -0.436 119.796 120.200 0.052 0.000 2.047 180 E HA -0.128 4.222 4.350 0.000 0.000 0.191 180 E C 1.956 178.585 176.600 0.049 0.000 0.987 180 E CA 1.773 58.192 56.400 0.032 0.000 0.799 180 E CB -0.967 28.747 29.700 0.023 0.000 0.752 180 E HN -0.006 nan 8.360 nan 0.000 0.449 181 S N 0.030 115.786 115.700 0.094 0.000 2.382 181 S HA -0.106 4.364 4.470 0.000 0.000 0.228 181 S C 1.988 176.654 174.600 0.109 0.000 1.027 181 S CA 0.968 59.227 58.200 0.097 0.000 0.991 181 S CB -0.470 62.804 63.200 0.123 0.000 0.823 181 S HN 0.514 nan 8.310 nan 0.000 0.469 182 A N 1.743 124.685 122.820 0.203 0.000 1.902 182 A HA -0.121 4.199 4.320 0.000 0.000 0.217 182 A C 2.071 179.539 177.584 -0.193 0.000 1.181 182 A CA 1.647 53.753 52.037 0.116 0.000 0.623 182 A CB -0.525 18.787 19.000 0.520 0.000 0.818 182 A HN 0.451 nan 8.150 nan 0.000 0.443 183 R N -0.275 120.187 120.500 -0.063 0.000 2.075 183 R HA -0.056 4.284 4.340 0.000 0.000 0.232 183 R C 1.931 178.154 176.300 -0.128 0.000 1.126 183 R CA 1.638 57.672 56.100 -0.111 0.000 0.963 183 R CB -0.396 29.864 30.300 -0.067 0.000 0.858 183 R HN 0.543 nan 8.270 nan 0.000 0.435 184 I N 0.497 121.019 120.570 -0.081 0.000 2.179 184 I HA -0.333 3.837 4.170 0.000 0.000 0.242 184 I C 2.460 178.526 176.117 -0.085 0.000 1.088 184 I CA 1.542 62.802 61.300 -0.067 0.000 1.357 184 I CB -0.192 37.789 38.000 -0.031 0.000 1.051 184 I HN 0.280 nan 8.210 nan 0.000 0.409 185 M N -0.500 119.036 119.600 -0.107 0.000 2.117 185 M HA -0.217 4.264 4.480 0.000 0.000 0.262 185 M C 2.391 178.593 176.300 -0.164 0.000 1.065 185 M CA 1.845 57.084 55.300 -0.102 0.000 1.114 185 M CB -0.285 32.303 32.600 -0.019 0.000 1.361 185 M HN 0.234 nan 8.290 nan 0.000 0.408 186 M N -0.625 118.784 119.600 -0.318 0.000 2.319 186 M HA -0.148 4.332 4.480 0.000 0.000 0.265 186 M C 1.680 177.930 176.300 -0.082 0.000 1.068 186 M CA 1.390 56.578 55.300 -0.187 0.000 1.118 186 M CB -0.445 32.006 32.600 -0.249 0.000 1.395 186 M HN 0.266 nan 8.290 nan 0.000 0.435 187 E N -0.098 120.023 120.200 -0.132 0.000 2.150 187 E HA -0.135 4.215 4.350 0.000 0.000 0.193 187 E C 2.045 178.616 176.600 -0.048 0.000 0.985 187 E CA 1.032 57.364 56.400 -0.113 0.000 0.814 187 E CB 0.002 29.638 29.700 -0.107 0.000 0.752 187 E HN 0.293 nan 8.360 nan 0.000 0.466 188 V N 1.425 121.321 119.914 -0.029 0.000 2.358 188 V HA -0.248 3.872 4.120 0.000 0.000 0.246 188 V C 2.215 178.326 176.094 0.028 0.000 1.047 188 V CA 1.421 63.720 62.300 -0.002 0.000 1.035 188 V CB -0.345 31.478 31.823 0.000 0.000 0.658 188 V HN 0.270 nan 8.190 nan 0.000 0.452 189 I N -0.262 120.340 120.570 0.054 0.000 2.163 189 I HA -0.286 3.884 4.170 0.000 0.000 0.243 189 I C 2.767 178.950 176.117 0.109 0.000 1.085 189 I CA 1.906 63.251 61.300 0.075 0.000 1.347 189 I CB -0.458 37.589 38.000 0.078 0.000 1.044 189 I HN 0.246 nan 8.210 nan 0.000 0.408 190 R N 1.000 121.615 120.500 0.192 0.000 2.070 190 R HA -0.192 4.148 4.340 0.000 0.000 0.233 190 R C 1.877 178.207 176.300 0.049 0.000 1.137 190 R CA 2.086 58.286 56.100 0.168 0.000 0.945 190 R CB -0.224 30.046 30.300 -0.051 0.000 0.845 190 R HN 0.292 nan 8.270 nan 0.000 0.430 191 D N 0.360 120.767 120.400 0.011 0.000 2.144 191 D HA -0.174 4.466 4.640 0.000 0.000 0.199 191 D C 1.852 178.159 176.300 0.013 0.000 0.984 191 D CA 1.408 55.408 54.000 -0.001 0.000 0.834 191 D CB -0.102 40.691 40.800 -0.011 0.000 0.955 191 D HN 0.366 nan 8.370 nan 0.000 0.465 192 M N -0.815 118.799 119.600 0.023 0.000 2.558 192 M HA 0.097 4.577 4.480 0.000 0.000 0.255 192 M C 1.103 177.419 176.300 0.026 0.000 1.113 192 M CA 0.697 56.013 55.300 0.026 0.000 1.097 192 M CB 0.385 33.005 32.600 0.033 0.000 1.426 192 M HN 0.075 nan 8.290 nan 0.000 0.488 193 G N 1.340 110.157 108.800 0.029 0.000 2.176 193 G HA2 -0.202 3.758 3.960 0.000 0.000 0.252 193 G HA3 -0.202 3.758 3.960 0.000 0.000 0.252 193 G C 0.389 175.298 174.900 0.016 0.000 1.024 193 G CA 0.334 45.448 45.100 0.024 0.000 0.755 193 G HN 0.568 nan 8.290 nan 0.000 0.507 194 V N -1.655 118.265 119.914 0.011 0.000 3.177 194 V HA 0.408 4.528 4.120 0.000 0.000 0.342 194 V C 1.877 177.969 176.094 -0.003 0.000 1.379 194 V CA 0.957 63.264 62.300 0.012 0.000 1.191 194 V CB 0.512 32.350 31.823 0.025 0.000 1.167 194 V HN 0.516 nan 8.190 nan 0.000 0.471 195 E N 1.695 121.841 120.200 -0.089 0.000 2.267 195 E HA -0.276 4.075 4.350 0.000 0.000 0.197 195 E C 1.533 178.249 176.600 0.194 0.000 0.998 195 E CA 1.541 57.830 56.400 -0.186 0.000 0.830 195 E CB -0.242 28.938 29.700 -0.868 0.000 0.751 195 E HN 0.702 nan 8.360 nan 0.000 0.491 196 K N 0.411 120.884 120.400 0.122 0.000 2.228 196 K HA -0.020 4.300 4.320 0.000 0.000 0.202 196 K C 1.942 178.691 176.600 0.248 0.000 1.051 196 K CA 1.636 58.035 56.287 0.187 0.000 0.960 196 K CB 0.119 32.675 32.500 0.094 0.000 0.743 196 K HN 0.346 nan 8.250 nan 0.000 0.458 197 T N -2.873 111.751 114.554 0.117 0.000 3.010 197 T HA 0.195 4.545 4.350 0.000 0.000 0.257 197 T C 0.322 174.985 174.700 -0.061 0.000 1.020 197 T CA -0.423 61.689 62.100 0.021 0.000 0.938 197 T CB 0.439 69.316 68.868 0.015 0.000 1.049 197 T HN -0.226 nan 8.240 nan 0.000 0.522 198 V N 1.490 121.389 119.914 -0.024 0.000 2.483 198 V HA 0.780 4.900 4.120 0.000 0.000 0.297 198 V C 0.645 176.658 176.094 -0.136 0.000 1.027 198 V CA -0.906 61.331 62.300 -0.104 0.000 0.855 198 V CB 1.345 33.164 31.823 -0.007 0.000 0.995 198 V HN 0.507 nan 8.190 nan 0.000 0.424 199 G N 2.425 110.841 108.800 -0.640 0.000 2.511 199 G HA2 0.679 4.639 3.960 0.000 0.000 0.316 199 G HA3 0.679 4.639 3.960 0.000 0.000 0.316 199 G C -1.519 173.289 174.900 -0.154 0.000 1.210 199 G CA -0.392 44.234 45.100 -0.790 0.000 0.969 199 G HN 0.487 nan 8.290 nan 0.000 0.492 200 F N -0.241 119.674 119.950 -0.059 0.000 2.551 200 F HA 0.701 5.228 4.527 -0.000 0.000 0.316 200 F C -0.236 175.424 175.800 -0.235 0.000 1.089 200 F CA -1.390 56.602 58.000 -0.014 0.000 0.915 200 F CB 2.409 41.438 39.000 0.047 0.000 1.186 200 F HN 0.349 nan 8.300 nan 0.000 0.456 201 K N 7.992 127.650 120.400 -1.237 0.000 2.656 201 K HA 0.424 4.744 4.320 0.000 0.000 0.241 201 K C -3.108 172.749 176.600 -1.238 0.000 0.967 201 K CA -1.986 53.631 56.287 -1.117 0.000 0.946 201 K CB 1.646 33.804 32.500 -0.569 0.000 1.164 201 K HN 0.291 nan 8.250 nan 0.000 0.459 202 P HA 0.218 nan 4.420 nan 0.000 0.280 202 P C -1.253 175.790 177.300 -0.429 0.000 1.244 202 P CA -0.309 62.358 63.100 -0.721 0.000 0.784 202 P CB 1.662 32.943 31.700 -0.699 0.000 0.913 203 A N 2.141 124.805 122.820 -0.261 0.000 2.515 203 A HA 0.805 5.125 4.320 0.000 0.000 0.298 203 A C -0.076 177.466 177.584 -0.070 0.000 1.059 203 A CA -0.346 51.603 52.037 -0.146 0.000 0.698 203 A CB 1.270 20.186 19.000 -0.140 0.000 1.289 203 A HN 0.840 nan 8.150 nan 0.000 0.404 204 G N -0.144 108.636 108.800 -0.032 0.000 3.307 204 G HA2 0.468 4.428 3.960 0.000 0.000 0.686 204 G HA3 0.468 4.428 3.960 0.000 0.000 0.686 204 G C 1.325 176.237 174.900 0.020 0.000 0.983 204 G CA 0.868 45.967 45.100 -0.001 0.000 0.804 204 G HN 2.880 nan 8.290 nan 0.000 0.531 205 G N -0.599 108.219 108.800 0.029 0.000 2.189 205 G HA2 -0.042 3.918 3.960 0.000 0.000 0.267 205 G HA3 -0.042 3.918 3.960 0.000 0.000 0.267 205 G C 0.703 175.645 174.900 0.070 0.000 0.975 205 G CA 0.767 45.896 45.100 0.048 0.000 0.644 205 G HN 2.054 nan 8.290 nan 0.000 0.537 206 V N 1.288 121.240 119.914 0.063 0.000 2.352 206 V HA 0.310 4.430 4.120 0.000 0.000 0.253 206 V C 1.503 177.622 176.094 0.040 0.000 1.083 206 V CA 0.701 63.056 62.300 0.092 0.000 0.993 206 V CB 0.557 32.429 31.823 0.081 0.000 1.111 206 V HN 0.485 nan 8.190 nan 0.000 0.490 207 R N 2.047 122.575 120.500 0.045 0.000 2.250 207 R HA 0.140 4.480 4.340 0.000 0.000 0.194 207 R C 0.911 177.209 176.300 -0.002 0.000 0.927 207 R CA 0.475 56.583 56.100 0.014 0.000 1.052 207 R CB 0.499 30.812 30.300 0.021 0.000 1.055 207 R HN 0.718 nan 8.270 nan 0.000 0.537 208 T N -3.240 111.319 114.554 0.008 0.000 2.932 208 T HA 0.577 4.928 4.350 0.000 0.000 0.289 208 T C 1.089 175.772 174.700 -0.029 0.000 1.039 208 T CA -0.434 61.661 62.100 -0.007 0.000 1.024 208 T CB 2.262 71.135 68.868 0.009 0.000 1.090 208 T HN -0.004 nan 8.240 nan 0.000 0.496 209 A N 0.875 123.674 122.820 -0.035 0.000 1.933 209 A HA -0.031 4.289 4.320 0.000 0.000 0.218 209 A C 2.045 179.616 177.584 -0.021 0.000 1.175 209 A CA 1.742 53.751 52.037 -0.047 0.000 0.628 209 A CB -1.055 17.927 19.000 -0.030 0.000 0.814 209 A HN 0.910 nan 8.150 nan 0.000 0.444 210 E N 0.660 120.859 120.200 -0.002 0.000 2.077 210 E HA -0.143 4.207 4.350 0.000 0.000 0.193 210 E C 1.588 178.204 176.600 0.026 0.000 0.989 210 E CA 1.381 57.786 56.400 0.009 0.000 0.800 210 E CB -0.239 29.465 29.700 0.007 0.000 0.746 210 E HN 0.587 nan 8.360 nan 0.000 0.452 211 D N 0.204 120.633 120.400 0.049 0.000 2.084 211 D HA -0.150 4.490 4.640 0.000 0.000 0.194 211 D C 1.901 178.342 176.300 0.235 0.000 0.990 211 D CA 1.587 55.661 54.000 0.123 0.000 0.826 211 D CB -0.435 40.487 40.800 0.203 0.000 0.971 211 D HN 0.207 nan 8.370 nan 0.000 0.453 212 A N 0.994 123.885 122.820 0.120 0.000 1.917 212 A HA -0.283 4.037 4.320 0.000 0.000 0.219 212 A C 2.163 179.883 177.584 0.225 0.000 1.182 212 A CA 2.121 54.175 52.037 0.029 0.000 0.633 212 A CB -0.845 17.877 19.000 -0.464 0.000 0.819 212 A HN 0.298 nan 8.150 nan 0.000 0.448 213 Q N -0.234 119.628 119.800 0.104 0.000 2.096 213 Q HA -0.230 4.111 4.340 0.000 0.000 0.204 213 Q C 1.975 178.041 176.000 0.110 0.000 0.982 213 Q CA 1.993 57.853 55.803 0.095 0.000 0.850 213 Q CB -0.140 28.623 28.738 0.042 0.000 0.901 213 Q HN 0.712 nan 8.270 nan 0.000 0.422 214 K N -0.610 119.831 120.400 0.068 0.000 2.026 214 K HA -0.173 4.147 4.320 0.000 0.000 0.208 214 K C 2.008 178.624 176.600 0.027 0.000 1.048 214 K CA 1.559 57.834 56.287 -0.019 0.000 0.929 214 K CB -0.235 32.173 32.500 -0.152 0.000 0.713 214 K HN 0.262 nan 8.250 nan 0.000 0.439 215 Y N 1.268 121.731 120.300 0.272 0.000 2.181 215 Y HA -0.154 4.395 4.550 -0.000 0.000 0.288 215 Y C 2.090 178.174 175.900 0.306 0.000 1.146 215 Y CA 1.058 59.387 58.100 0.382 0.000 1.164 215 Y CB -0.349 38.484 38.460 0.622 0.000 0.982 215 Y HN -0.028 nan 8.280 nan 0.000 0.515 216 L N -1.185 120.262 121.223 0.375 0.000 2.141 216 L HA -0.178 4.162 4.340 0.000 0.000 0.209 216 L C 2.591 179.519 176.870 0.097 0.000 1.094 216 L CA 0.865 55.765 54.840 0.099 0.000 0.763 216 L CB -0.701 41.416 42.059 0.097 0.000 0.908 216 L HN 0.211 nan 8.230 nan 0.000 0.437 217 A N 0.408 123.291 122.820 0.104 0.000 1.933 217 A HA -0.180 4.140 4.320 0.000 0.000 0.218 217 A C 2.179 179.790 177.584 0.045 0.000 1.175 217 A CA 1.417 53.488 52.037 0.057 0.000 0.628 217 A CB -0.579 18.440 19.000 0.031 0.000 0.814 217 A HN 0.370 nan 8.150 nan 0.000 0.444 218 I N -0.353 120.260 120.570 0.072 0.000 2.226 218 I HA -0.264 3.907 4.170 0.000 0.000 0.245 218 I C 2.969 179.101 176.117 0.025 0.000 1.100 218 I CA 1.023 62.342 61.300 0.032 0.000 1.374 218 I CB -0.399 37.641 38.000 0.068 0.000 1.057 218 I HN 0.353 nan 8.210 nan 0.000 0.413 219 A N 0.717 123.636 122.820 0.165 0.000 1.877 219 A HA -0.233 4.087 4.320 0.000 0.000 0.216 219 A C 1.944 179.636 177.584 0.180 0.000 1.186 219 A CA 2.088 54.297 52.037 0.286 0.000 0.620 219 A CB -0.603 18.694 19.000 0.494 0.000 0.822 219 A HN 0.337 nan 8.150 nan 0.000 0.443 220 D N -0.640 119.835 120.400 0.125 0.000 2.117 220 D HA -0.157 4.483 4.640 0.000 0.000 0.197 220 D C 1.886 178.187 176.300 0.002 0.000 0.987 220 D CA 1.442 55.495 54.000 0.088 0.000 0.829 220 D CB -0.365 40.473 40.800 0.063 0.000 0.961 220 D HN 0.741 nan 8.370 nan 0.000 0.460 221 E N 0.282 120.452 120.200 -0.049 0.000 2.051 221 E HA -0.130 4.220 4.350 0.000 0.000 0.192 221 E C 2.172 178.645 176.600 -0.211 0.000 0.991 221 E CA 0.634 56.971 56.400 -0.106 0.000 0.799 221 E CB -0.025 29.613 29.700 -0.102 0.000 0.748 221 E HN 0.230 nan 8.360 nan 0.000 0.449 222 L N -0.751 120.247 121.223 -0.375 0.000 2.131 222 L HA -0.037 4.303 4.340 0.000 0.000 0.206 222 L C 1.452 177.784 176.870 -0.896 0.000 1.087 222 L CA 0.636 55.030 54.840 -0.743 0.000 0.767 222 L CB 0.018 41.371 42.059 -1.176 0.000 0.917 222 L HN 0.158 nan 8.230 nan 0.000 0.441 223 F N -0.688 119.118 119.950 -0.241 0.000 2.746 223 F HA 0.478 5.005 4.527 -0.000 0.000 0.320 223 F C 1.038 176.787 175.800 -0.085 0.000 1.097 223 F CA -0.151 57.669 58.000 -0.300 0.000 1.195 223 F CB 0.284 38.814 39.000 -0.783 0.000 1.056 223 F HN -0.004 nan 8.300 nan 0.000 0.562 224 G N 0.581 109.442 108.800 0.101 0.000 2.675 224 G HA2 0.167 4.127 3.960 0.000 0.000 0.686 224 G HA3 0.167 4.127 3.960 0.000 0.000 0.686 224 G C 0.643 175.639 174.900 0.161 0.000 1.215 224 G CA -0.570 44.595 45.100 0.109 0.000 0.777 224 G HN 0.424 nan 8.290 nan 0.000 0.638 225 A N -0.070 122.814 122.820 0.107 0.000 2.076 225 A HA 0.067 4.387 4.320 0.000 0.000 0.220 225 A C 1.777 179.430 177.584 0.115 0.000 1.160 225 A CA 2.367 54.465 52.037 0.102 0.000 0.653 225 A CB -0.158 18.880 19.000 0.062 0.000 0.801 225 A HN 0.689 nan 8.150 nan 0.000 0.455 226 D N -2.584 117.891 120.400 0.125 0.000 2.339 226 D HA -0.023 4.617 4.640 0.000 0.000 0.217 226 D C 1.279 177.647 176.300 0.113 0.000 1.050 226 D CA 0.044 54.102 54.000 0.097 0.000 0.856 226 D CB -0.179 40.662 40.800 0.067 0.000 0.922 226 D HN 0.764 nan 8.370 nan 0.000 0.518 227 W N 2.410 123.707 121.300 -0.005 0.000 2.381 227 W HA 0.038 4.697 4.660 -0.000 0.000 0.301 227 W C 1.253 177.753 176.519 -0.031 0.000 1.205 227 W CA 1.000 58.306 57.345 -0.066 0.000 1.285 227 W CB 0.004 29.460 29.460 -0.006 0.000 1.133 227 W HN -0.137 nan 8.180 nan 0.000 0.521 228 A N 2.220 125.064 122.820 0.039 0.000 3.046 228 A HA 0.143 4.463 4.320 0.000 0.000 0.259 228 A C -0.357 177.167 177.584 -0.101 0.000 1.843 228 A CA 0.543 52.509 52.037 -0.120 0.000 1.451 228 A CB -1.902 17.093 19.000 -0.008 0.000 1.025 228 A HN 0.405 nan 8.150 nan 0.000 0.625 229 D N -0.315 119.990 120.400 -0.159 0.000 2.506 229 D HA 0.518 5.158 4.640 0.000 0.000 0.272 229 D C 1.217 177.521 176.300 0.007 0.000 1.214 229 D CA -0.113 53.863 54.000 -0.040 0.000 1.067 229 D CB 0.487 41.271 40.800 -0.027 0.000 1.117 229 D HN 0.062 nan 8.370 nan 0.000 0.578 230 A N -0.538 122.300 122.820 0.031 0.000 1.978 230 A HA -0.211 4.109 4.320 0.000 0.000 0.220 230 A C 2.084 179.715 177.584 0.078 0.000 1.170 230 A CA 1.987 54.056 52.037 0.055 0.000 0.636 230 A CB -0.782 18.236 19.000 0.031 0.000 0.810 230 A HN 0.456 nan 8.150 nan 0.000 0.448 231 R N -0.915 119.574 120.500 -0.019 0.000 2.236 231 R HA -0.019 4.321 4.340 0.000 0.000 0.208 231 R C 0.818 176.745 176.300 -0.622 0.000 1.036 231 R CA 1.580 57.566 56.100 -0.190 0.000 1.001 231 R CB -0.543 29.572 30.300 -0.308 0.000 0.896 231 R HN 0.671 nan 8.270 nan 0.000 0.464 232 H N -2.976 115.866 119.070 -0.380 0.000 2.986 232 H HA 0.295 4.851 4.556 0.000 0.000 0.267 232 H C -1.143 173.895 175.328 -0.484 0.000 1.072 232 H CA 0.049 55.631 56.048 -0.776 0.000 1.202 232 H CB 0.576 29.479 29.762 -1.432 0.000 1.535 232 H HN 0.024 nan 8.280 nan 0.000 0.522 233 Y N 0.691 120.939 120.300 -0.087 0.000 2.482 233 Y HA 0.525 5.076 4.550 0.001 0.000 0.334 233 Y C -1.475 174.441 175.900 0.027 0.000 1.091 233 Y CA -1.150 56.966 58.100 0.026 0.000 1.027 233 Y CB 1.340 39.766 38.460 -0.056 0.000 1.306 233 Y HN -0.140 nan 8.280 nan 0.000 0.446 234 R N 4.150 124.541 120.500 -0.181 0.000 2.668 234 R HA 0.419 4.759 4.340 0.000 0.000 0.272 234 R C -2.130 173.942 176.300 -0.380 0.000 1.019 234 R CA -0.992 55.007 56.100 -0.169 0.000 0.894 234 R CB 1.670 31.798 30.300 -0.286 0.000 1.228 234 R HN 0.598 nan 8.270 nan 0.000 0.460 235 F N 0.116 120.041 119.950 -0.041 0.000 2.388 235 F HA 0.403 4.930 4.527 0.000 0.000 0.358 235 F C 1.153 176.871 175.800 -0.137 0.000 1.122 235 F CA -0.445 57.509 58.000 -0.077 0.000 1.056 235 F CB 2.006 41.016 39.000 0.017 0.000 1.155 235 F HN 0.620 nan 8.300 nan 0.000 0.461 236 G N 2.864 111.643 108.800 -0.035 0.000 2.448 236 G HA2 0.582 4.542 3.960 0.000 0.000 0.309 236 G HA3 0.582 4.542 3.960 0.000 0.000 0.309 236 G C -0.573 174.318 174.900 -0.016 0.000 1.027 236 G CA 0.035 45.092 45.100 -0.073 0.000 1.104 236 G HN 0.891 nan 8.290 nan 0.000 0.428 237 A N 1.729 124.545 122.820 -0.007 0.000 2.557 237 A HA 0.882 5.202 4.320 0.000 0.000 0.292 237 A C 0.487 178.053 177.584 -0.031 0.000 1.139 237 A CA 0.294 52.326 52.037 -0.009 0.000 0.665 237 A CB 0.956 19.960 19.000 0.007 0.000 1.285 237 A HN 1.330 nan 8.150 nan 0.000 0.433 238 S N -1.123 114.558 115.700 -0.031 0.000 4.207 238 S HA 0.086 4.556 4.470 0.000 0.000 0.177 238 S C 1.779 176.359 174.600 -0.033 0.000 0.981 238 S CA 1.112 59.289 58.200 -0.039 0.000 1.097 238 S CB -0.915 62.260 63.200 -0.041 0.000 1.525 238 S HN 1.896 nan 8.310 nan 0.000 0.686 239 S N 2.518 118.203 115.700 -0.025 0.000 2.465 239 S HA -0.029 4.441 4.470 0.000 0.000 0.241 239 S C 1.787 176.371 174.600 -0.027 0.000 1.000 239 S CA 1.041 59.228 58.200 -0.021 0.000 0.964 239 S CB -0.873 62.320 63.200 -0.013 0.000 0.763 239 S HN 0.435 nan 8.310 nan 0.000 0.512 240 L N 0.979 122.180 121.223 -0.036 0.000 2.079 240 L HA -0.000 4.340 4.340 0.000 0.000 0.210 240 L C 2.195 179.028 176.870 -0.061 0.000 1.081 240 L CA 1.545 56.351 54.840 -0.058 0.000 0.752 240 L CB -0.953 41.051 42.059 -0.091 0.000 0.896 240 L HN 0.388 nan 8.230 nan 0.000 0.433 241 L N 0.110 121.303 121.223 -0.050 0.000 2.013 241 L HA -0.184 4.156 4.340 0.000 0.000 0.212 241 L C 2.540 179.393 176.870 -0.029 0.000 1.073 241 L CA 2.217 57.032 54.840 -0.041 0.000 0.753 241 L CB -1.268 40.771 42.059 -0.033 0.000 0.890 241 L HN 0.338 nan 8.230 nan 0.000 0.432 242 A N -1.903 120.904 122.820 -0.021 0.000 1.933 242 A HA -0.229 4.091 4.320 0.000 0.000 0.218 242 A C 2.537 180.116 177.584 -0.009 0.000 1.175 242 A CA 1.950 53.981 52.037 -0.010 0.000 0.628 242 A CB -1.045 17.950 19.000 -0.008 0.000 0.814 242 A HN 0.545 nan 8.150 nan 0.000 0.444 243 S N -0.558 115.130 115.700 -0.018 0.000 2.368 243 S HA -0.062 4.408 4.470 0.000 0.000 0.224 243 S C 1.930 176.519 174.600 -0.020 0.000 1.029 243 S CA 1.282 59.472 58.200 -0.018 0.000 0.988 243 S CB -0.470 62.715 63.200 -0.025 0.000 0.838 243 S HN 0.499 nan 8.310 nan 0.000 0.462 244 L N 0.893 122.096 121.223 -0.034 0.000 2.046 244 L HA -0.068 4.272 4.340 0.000 0.000 0.208 244 L C 2.449 179.317 176.870 -0.004 0.000 1.077 244 L CA 1.098 55.917 54.840 -0.033 0.000 0.747 244 L CB -0.575 41.450 42.059 -0.058 0.000 0.896 244 L HN 0.331 nan 8.230 nan 0.000 0.432 245 L N -0.122 121.104 121.223 0.005 0.000 2.083 245 L HA -0.222 4.118 4.340 0.000 0.000 0.209 245 L C 2.710 179.620 176.870 0.067 0.000 1.083 245 L CA 1.263 56.128 54.840 0.042 0.000 0.752 245 L CB -0.436 41.648 42.059 0.040 0.000 0.899 245 L HN 0.256 nan 8.230 nan 0.000 0.433 246 K N 0.448 120.868 120.400 0.034 0.000 2.057 246 K HA -0.174 4.146 4.320 0.000 0.000 0.207 246 K C 2.125 178.739 176.600 0.023 0.000 1.049 246 K CA 1.298 57.600 56.287 0.025 0.000 0.931 246 K CB -0.092 32.414 32.500 0.010 0.000 0.714 246 K HN 0.255 nan 8.250 nan 0.000 0.440 247 A N 0.872 123.703 122.820 0.018 0.000 2.019 247 A HA -0.084 4.236 4.320 0.000 0.000 0.219 247 A C 1.858 179.460 177.584 0.031 0.000 1.164 247 A CA 1.126 53.172 52.037 0.015 0.000 0.644 247 A CB -0.382 18.621 19.000 0.005 0.000 0.805 247 A HN 0.344 nan 8.150 nan 0.000 0.449 248 L N -1.295 119.963 121.223 0.058 0.000 2.591 248 L HA 0.212 4.552 4.340 0.000 0.000 0.228 248 L C 1.576 178.527 176.870 0.135 0.000 1.133 248 L CA 0.494 55.397 54.840 0.105 0.000 0.880 248 L CB -0.075 42.061 42.059 0.128 0.000 1.033 248 L HN 0.565 nan 8.230 nan 0.000 0.450 249 G N -0.703 108.128 108.800 0.052 0.000 2.136 249 G HA2 -0.224 3.736 3.960 0.000 0.000 0.242 249 G HA3 -0.224 3.736 3.960 0.000 0.000 0.242 249 G C 0.213 175.006 174.900 -0.177 0.000 0.989 249 G CA -0.167 44.901 45.100 -0.053 0.000 0.682 249 G HN 0.430 nan 8.290 nan 0.000 0.522 250 H N 0.000 119.065 119.070 -0.008 0.000 2.539 250 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 250 H CA 0.000 56.043 56.048 -0.008 0.000 1.023 250 H CB 0.000 29.757 29.762 -0.008 0.000 1.292 250 H HN 0.000 nan 8.280 nan 0.000 0.496