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 1lss_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYIIIAGIGR VGYTLAKSLS EKGHDIVLID IDKDICKKAS AEIDALVING DATA SEQUENCE DCTKIKTLED AGIEDADMYI AVTGKEEVNL MSSLLAKSYG INKTIARISE DATA SEQUENCE IEYKDVFERL GVDVVVSPEL IAANYIEKLI ER 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 0.000 176.404 176.300 0.173 0.000 1.140 1 M CA 0.000 55.396 55.300 0.161 0.000 0.988 1 M CB 0.000 32.694 32.600 0.156 0.000 1.302 2 Y N 1.715 122.040 120.300 0.041 0.000 2.411 2 Y HA 0.462 5.012 4.550 0.000 0.000 0.333 2 Y C -0.165 175.752 175.900 0.028 0.000 1.186 2 Y CA 0.310 58.431 58.100 0.035 0.000 1.381 2 Y CB 0.389 38.864 38.460 0.024 0.000 1.273 2 Y HN 0.224 nan 8.280 nan 0.000 0.546 3 I N 5.240 125.854 120.570 0.073 0.000 2.410 3 I HA 0.312 4.482 4.170 -0.000 0.000 0.286 3 I C -0.771 175.362 176.117 0.026 0.000 1.009 3 I CA -0.447 60.865 61.300 0.020 0.000 1.111 3 I CB 1.103 39.054 38.000 -0.082 0.000 1.262 3 I HN 0.368 nan 8.210 nan 0.000 0.443 4 I N 7.236 127.832 120.570 0.043 0.000 2.353 4 I HA 0.427 4.597 4.170 -0.000 0.000 0.293 4 I C -0.353 175.677 176.117 -0.145 0.000 0.992 4 I CA -0.432 60.884 61.300 0.027 0.000 1.268 4 I CB 1.409 39.516 38.000 0.178 0.000 1.387 4 I HN 0.366 nan 8.210 nan 0.000 0.478 5 I N 5.724 126.213 120.570 -0.135 0.000 2.418 5 I HA 0.513 4.683 4.170 -0.000 0.000 0.287 5 I C -0.154 175.874 176.117 -0.149 0.000 1.008 5 I CA -0.535 60.648 61.300 -0.195 0.000 1.104 5 I CB 1.912 39.834 38.000 -0.129 0.000 1.264 5 I HN 0.575 nan 8.210 nan 0.000 0.438 6 A N 4.770 127.466 122.820 -0.207 0.000 2.271 6 A HA 0.824 5.144 4.320 -0.000 0.000 0.317 6 A C 0.304 177.862 177.584 -0.045 0.000 1.245 6 A CA -0.266 51.725 52.037 -0.077 0.000 0.857 6 A CB 0.890 19.879 19.000 -0.019 0.000 1.175 6 A HN 1.134 nan 8.150 nan 0.000 0.512 7 G N 1.924 110.722 108.800 -0.004 0.000 2.826 7 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.623 7 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.623 7 G C -0.351 174.560 174.900 0.019 0.000 1.127 7 G CA -0.294 44.812 45.100 0.009 0.000 1.165 7 G HN 1.027 nan 8.290 nan 0.000 0.504 8 I N 2.396 122.993 120.570 0.045 0.000 3.585 8 I HA 0.341 4.511 4.170 -0.000 0.000 0.325 8 I C 1.561 177.740 176.117 0.103 0.000 1.370 8 I CA 0.287 61.645 61.300 0.097 0.000 1.298 8 I CB -0.312 37.769 38.000 0.134 0.000 1.387 8 I HN 0.504 nan 8.210 nan 0.000 0.466 9 G N 0.904 109.742 108.800 0.063 0.000 2.630 9 G HA2 0.234 4.194 3.960 -0.000 0.000 0.223 9 G HA3 0.234 4.194 3.960 -0.000 0.000 0.223 9 G C 0.847 175.781 174.900 0.057 0.000 1.434 9 G CA -0.354 44.768 45.100 0.036 0.000 1.057 9 G HN 0.175 nan 8.290 nan 0.000 0.570 10 R N -1.520 118.994 120.500 0.024 0.000 2.096 10 R HA -0.107 4.233 4.340 -0.000 0.000 0.240 10 R C 2.627 178.953 176.300 0.045 0.000 1.139 10 R CA 1.601 57.718 56.100 0.029 0.000 0.952 10 R CB -0.972 29.328 30.300 0.001 0.000 0.854 10 R HN 0.266 nan 8.270 nan 0.000 0.436 11 V N -0.578 119.349 119.914 0.021 0.000 2.244 11 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 11 V C 2.299 178.399 176.094 0.011 0.000 1.042 11 V CA 2.175 64.478 62.300 0.005 0.000 1.006 11 V CB -1.191 30.625 31.823 -0.012 0.000 0.641 11 V HN 0.582 nan 8.190 nan 0.000 0.446 12 G N -1.768 107.042 108.800 0.017 0.000 2.442 12 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 12 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 12 G C 1.599 176.511 174.900 0.019 0.000 1.141 12 G CA 1.224 46.326 45.100 0.003 0.000 0.763 12 G HN 0.533 nan 8.290 nan 0.000 0.554 13 Y N 1.775 122.055 120.300 -0.034 0.000 2.200 13 Y HA -0.109 4.441 4.550 -0.000 0.000 0.290 13 Y C 3.186 179.068 175.900 -0.029 0.000 1.137 13 Y CA 2.115 60.198 58.100 -0.028 0.000 1.163 13 Y CB -0.292 38.155 38.460 -0.022 0.000 0.988 13 Y HN 0.205 nan 8.280 nan 0.000 0.518 14 T N 0.858 115.465 114.554 0.088 0.000 2.708 14 T HA -0.209 4.141 4.350 -0.000 0.000 0.266 14 T C 1.805 176.468 174.700 -0.062 0.000 1.037 14 T CA 1.501 63.613 62.100 0.019 0.000 1.146 14 T CB -0.754 68.134 68.868 0.033 0.000 0.865 14 T HN 0.266 nan 8.240 nan 0.000 0.435 15 L N 1.579 122.765 121.223 -0.060 0.000 2.012 15 L HA 0.001 4.341 4.340 -0.000 0.000 0.210 15 L C 2.623 179.421 176.870 -0.119 0.000 1.073 15 L CA 1.968 56.758 54.840 -0.082 0.000 0.748 15 L CB -1.193 40.819 42.059 -0.079 0.000 0.891 15 L HN 0.241 nan 8.230 nan 0.000 0.431 16 A N -0.400 122.325 122.820 -0.158 0.000 1.859 16 A HA -0.275 4.045 4.320 -0.000 0.000 0.217 16 A C 2.323 179.780 177.584 -0.212 0.000 1.198 16 A CA 2.286 54.203 52.037 -0.200 0.000 0.629 16 A CB -0.630 18.207 19.000 -0.272 0.000 0.830 16 A HN 0.518 nan 8.150 nan 0.000 0.446 17 K N -0.625 119.605 120.400 -0.285 0.000 2.009 17 K HA -0.157 4.163 4.320 -0.000 0.000 0.210 17 K C 2.516 179.049 176.600 -0.111 0.000 1.049 17 K CA 1.564 57.721 56.287 -0.216 0.000 0.929 17 K CB -0.481 31.893 32.500 -0.210 0.000 0.714 17 K HN 0.457 nan 8.250 nan 0.000 0.440 18 S N 1.183 116.832 115.700 -0.086 0.000 2.359 18 S HA -0.111 4.359 4.470 -0.000 0.000 0.224 18 S C 2.020 176.607 174.600 -0.022 0.000 1.035 18 S CA 1.024 59.198 58.200 -0.044 0.000 1.018 18 S CB -0.217 62.960 63.200 -0.037 0.000 0.876 18 S HN 0.201 nan 8.310 nan 0.000 0.448 19 L N 1.348 122.546 121.223 -0.041 0.000 2.056 19 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 19 L C 2.877 179.789 176.870 0.071 0.000 1.078 19 L CA 1.570 56.412 54.840 0.004 0.000 0.749 19 L CB -0.737 41.251 42.059 -0.117 0.000 0.901 19 L HN 0.509 nan 8.230 nan 0.000 0.433 20 S N -0.530 115.163 115.700 -0.011 0.000 2.383 20 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 20 S C 1.645 176.232 174.600 -0.021 0.000 1.026 20 S CA 1.041 59.228 58.200 -0.021 0.000 0.981 20 S CB -0.423 62.739 63.200 -0.063 0.000 0.818 20 S HN 0.474 nan 8.310 nan 0.000 0.472 21 E N 1.202 121.388 120.200 -0.023 0.000 2.265 21 E HA -0.038 4.312 4.350 -0.000 0.000 0.196 21 E C 1.279 177.868 176.600 -0.018 0.000 0.996 21 E CA 0.738 57.124 56.400 -0.023 0.000 0.832 21 E CB -0.025 29.663 29.700 -0.021 0.000 0.756 21 E HN 0.391 nan 8.360 nan 0.000 0.491 22 K N -0.387 120.015 120.400 0.005 0.000 2.458 22 K HA 0.104 4.424 4.320 -0.000 0.000 0.194 22 K C 1.132 177.661 176.600 -0.119 0.000 1.024 22 K CA 0.674 56.952 56.287 -0.016 0.000 1.108 22 K CB 0.875 33.420 32.500 0.075 0.000 0.846 22 K HN 0.284 nan 8.250 nan 0.000 0.518 23 G N 1.117 109.858 108.800 -0.098 0.000 2.217 23 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.246 23 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.246 23 G C 0.152 174.948 174.900 -0.173 0.000 0.990 23 G CA -0.148 44.865 45.100 -0.145 0.000 0.627 23 G HN 0.435 nan 8.290 nan 0.000 0.522 24 H N 1.364 120.380 119.070 -0.090 0.000 2.948 24 H HA 0.252 4.808 4.556 -0.000 0.000 0.351 24 H C -0.323 174.896 175.328 -0.182 0.000 1.079 24 H CA 0.918 56.895 56.048 -0.120 0.000 1.407 24 H CB 0.472 30.172 29.762 -0.102 0.000 1.373 24 H HN 0.301 nan 8.280 nan 0.000 0.605 25 D N 2.609 122.923 120.400 -0.143 0.000 2.347 25 D HA 0.256 4.896 4.640 -0.000 0.000 0.235 25 D C 0.384 176.460 176.300 -0.374 0.000 1.149 25 D CA -0.253 53.493 54.000 -0.423 0.000 0.850 25 D CB 0.477 40.709 40.800 -0.948 0.000 1.061 25 D HN 0.362 nan 8.370 nan 0.000 0.487 26 I N -0.404 120.033 120.570 -0.221 0.000 2.785 26 I HA 0.756 4.926 4.170 -0.000 0.000 0.302 26 I C -1.224 174.874 176.117 -0.031 0.000 1.069 26 I CA -1.220 60.015 61.300 -0.109 0.000 1.045 26 I CB 2.135 40.082 38.000 -0.089 0.000 1.236 26 I HN 0.127 nan 8.210 nan 0.000 0.429 27 V N 6.339 126.270 119.914 0.029 0.000 2.638 27 V HA 0.612 4.732 4.120 -0.000 0.000 0.306 27 V C -1.053 175.055 176.094 0.022 0.000 1.052 27 V CA -0.488 61.846 62.300 0.058 0.000 0.885 27 V CB 1.933 33.834 31.823 0.129 0.000 0.999 27 V HN 0.775 nan 8.190 nan 0.000 0.424 28 L N 6.806 128.037 121.223 0.014 0.000 2.331 28 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 28 L C -0.625 176.259 176.870 0.024 0.000 1.022 28 L CA -0.678 54.164 54.840 0.004 0.000 0.812 28 L CB 1.947 44.005 42.059 -0.003 0.000 1.257 28 L HN 0.516 nan 8.230 nan 0.000 0.435 29 I N 1.678 122.263 120.570 0.024 0.000 2.466 29 I HA 0.444 4.614 4.170 -0.000 0.000 0.289 29 I C -1.033 175.106 176.117 0.036 0.000 1.026 29 I CA -0.312 61.011 61.300 0.039 0.000 1.078 29 I CB 2.138 40.176 38.000 0.064 0.000 1.249 29 I HN 0.591 nan 8.210 nan 0.000 0.429 30 D N 4.501 124.923 120.400 0.036 0.000 2.837 30 D HA 0.220 4.860 4.640 -0.000 0.000 0.220 30 D C 0.021 176.339 176.300 0.031 0.000 1.236 30 D CA -0.462 53.559 54.000 0.035 0.000 0.838 30 D CB 3.117 43.940 40.800 0.037 0.000 1.647 30 D HN 0.442 nan 8.370 nan 0.000 0.486 31 I N 1.779 122.366 120.570 0.028 0.000 2.928 31 I HA 0.004 4.174 4.170 -0.000 0.000 0.266 31 I C 0.444 176.572 176.117 0.019 0.000 1.234 31 I CA 0.727 62.041 61.300 0.024 0.000 1.483 31 I CB -0.008 38.006 38.000 0.024 0.000 1.097 31 I HN 0.295 nan 8.210 nan 0.000 0.455 32 D N 0.684 121.095 120.400 0.018 0.000 2.347 32 D HA 0.153 4.793 4.640 -0.000 0.000 0.235 32 D C 1.275 177.584 176.300 0.015 0.000 1.149 32 D CA 0.439 54.447 54.000 0.014 0.000 0.850 32 D CB 1.543 42.349 40.800 0.009 0.000 1.061 32 D HN 0.256 nan 8.370 nan 0.000 0.487 33 K N 3.873 124.280 120.400 0.013 0.000 2.063 33 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 33 K C 1.425 178.032 176.600 0.012 0.000 1.048 33 K CA 1.501 57.796 56.287 0.013 0.000 0.928 33 K CB -0.513 31.994 32.500 0.011 0.000 0.713 33 K HN 0.554 nan 8.250 nan 0.000 0.442 34 D N 0.310 120.714 120.400 0.007 0.000 2.117 34 D HA -0.072 4.568 4.640 -0.000 0.000 0.197 34 D C 1.915 178.216 176.300 0.002 0.000 0.987 34 D CA 1.363 55.364 54.000 0.002 0.000 0.829 34 D CB -0.070 40.728 40.800 -0.005 0.000 0.961 34 D HN 0.487 nan 8.370 nan 0.000 0.460 35 I N 0.697 121.269 120.570 0.002 0.000 2.493 35 I HA -0.224 3.946 4.170 -0.000 0.000 0.254 35 I C 2.401 178.540 176.117 0.037 0.000 1.160 35 I CA 0.365 61.669 61.300 0.005 0.000 1.445 35 I CB -0.036 37.966 38.000 0.004 0.000 1.086 35 I HN 0.068 nan 8.210 nan 0.000 0.433 36 C N 0.758 120.079 119.300 0.035 0.000 2.446 36 C HA -0.113 4.347 4.460 -0.000 0.000 0.277 36 C C 2.759 177.774 174.990 0.042 0.000 1.275 36 C CA 0.702 59.746 59.018 0.043 0.000 1.727 36 C CB -0.744 27.016 27.740 0.032 0.000 2.010 36 C HN 0.414 nan 8.230 nan 0.000 0.486 37 K N 1.090 121.507 120.400 0.030 0.000 2.002 37 K HA -0.198 4.122 4.320 -0.000 0.000 0.209 37 K C 2.158 178.779 176.600 0.035 0.000 1.048 37 K CA 1.431 57.734 56.287 0.026 0.000 0.930 37 K CB -0.336 32.173 32.500 0.016 0.000 0.714 37 K HN 0.481 nan 8.250 nan 0.000 0.438 38 K N 1.078 121.496 120.400 0.030 0.000 2.020 38 K HA -0.219 4.101 4.320 -0.000 0.000 0.212 38 K C 2.160 178.817 176.600 0.096 0.000 1.050 38 K CA 1.643 57.950 56.287 0.034 0.000 0.929 38 K CB -0.224 32.268 32.500 -0.012 0.000 0.714 38 K HN 0.133 nan 8.250 nan 0.000 0.443 39 A N 1.185 124.090 122.820 0.141 0.000 1.865 39 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 39 A C 2.197 179.848 177.584 0.112 0.000 1.191 39 A CA 2.647 54.815 52.037 0.218 0.000 0.623 39 A CB -1.134 17.980 19.000 0.190 0.000 0.826 39 A HN 0.650 nan 8.150 nan 0.000 0.444 40 S N -0.234 115.508 115.700 0.070 0.000 2.469 40 S HA 0.140 4.610 4.470 -0.000 0.000 0.238 40 S C 1.691 176.315 174.600 0.039 0.000 0.998 40 S CA 1.150 59.376 58.200 0.043 0.000 0.957 40 S CB -0.415 62.806 63.200 0.034 0.000 0.764 40 S HN 0.944 nan 8.310 nan 0.000 0.514 41 A N 0.798 123.648 122.820 0.049 0.000 2.178 41 A HA 0.268 4.588 4.320 -0.000 0.000 0.211 41 A C 1.897 179.509 177.584 0.047 0.000 1.157 41 A CA 0.381 52.442 52.037 0.040 0.000 0.780 41 A CB 0.009 19.030 19.000 0.035 0.000 0.828 41 A HN 0.585 nan 8.150 nan 0.000 0.476 42 E N -1.131 119.110 120.200 0.068 0.000 2.500 42 E HA 0.271 4.621 4.350 -0.000 0.000 0.217 42 E C -0.417 176.202 176.600 0.031 0.000 0.848 42 E CA -0.081 56.362 56.400 0.071 0.000 1.217 42 E CB 0.582 30.368 29.700 0.143 0.000 1.217 42 E HN 0.526 nan 8.360 nan 0.000 0.573 43 I N 1.663 122.237 120.570 0.006 0.000 2.525 43 I HA 0.169 4.339 4.170 -0.000 0.000 0.301 43 I C -0.212 175.882 176.117 -0.039 0.000 0.992 43 I CA -0.870 60.397 61.300 -0.055 0.000 1.162 43 I CB 1.338 39.257 38.000 -0.135 0.000 1.332 43 I HN -0.174 nan 8.210 nan 0.000 0.458 44 D N 5.216 125.587 120.400 -0.048 0.000 2.517 44 D HA 0.564 5.204 4.640 -0.000 0.000 0.220 44 D C -0.593 175.679 176.300 -0.046 0.000 1.158 44 D CA 0.141 54.118 54.000 -0.038 0.000 0.992 44 D CB 0.166 40.943 40.800 -0.038 0.000 1.058 44 D HN 0.713 nan 8.370 nan 0.000 0.516 45 A N 2.630 125.430 122.820 -0.033 0.000 2.567 45 A HA 0.449 4.769 4.320 -0.000 0.000 0.291 45 A C -1.382 176.202 177.584 -0.000 0.000 1.048 45 A CA -0.830 51.189 52.037 -0.030 0.000 0.661 45 A CB 0.552 19.522 19.000 -0.051 0.000 1.288 45 A HN 0.316 nan 8.150 nan 0.000 0.424 46 L N 1.011 122.248 121.223 0.022 0.000 2.331 46 L HA 0.534 4.874 4.340 -0.000 0.000 0.278 46 L C -0.614 176.276 176.870 0.033 0.000 1.106 46 L CA -0.695 54.170 54.840 0.042 0.000 0.824 46 L CB 1.197 43.304 42.059 0.081 0.000 1.142 46 L HN 0.431 nan 8.230 nan 0.000 0.443 47 V N 5.150 125.082 119.914 0.030 0.000 2.448 47 V HA 0.487 4.607 4.120 -0.000 0.000 0.295 47 V C -0.017 176.095 176.094 0.030 0.000 1.025 47 V CA -0.375 61.943 62.300 0.030 0.000 0.859 47 V CB 2.019 33.861 31.823 0.031 0.000 0.988 47 V HN 0.512 nan 8.190 nan 0.000 0.431 48 I N 3.963 124.551 120.570 0.031 0.000 2.465 48 I HA 0.410 4.580 4.170 -0.000 0.000 0.291 48 I C 0.029 176.163 176.117 0.028 0.000 1.014 48 I CA -0.359 60.958 61.300 0.028 0.000 1.093 48 I CB 1.799 39.815 38.000 0.028 0.000 1.267 48 I HN 0.641 nan 8.210 nan 0.000 0.431 49 N N 5.034 123.748 118.700 0.024 0.000 2.462 49 N HA 0.612 5.352 4.740 -0.000 0.000 0.242 49 N C -0.532 174.991 175.510 0.021 0.000 1.010 49 N CA -0.102 52.961 53.050 0.023 0.000 0.939 49 N CB 0.868 39.367 38.487 0.019 0.000 1.127 49 N HN 0.900 nan 8.380 nan 0.000 0.509 50 G N 1.570 110.385 108.800 0.025 0.000 2.451 50 G HA2 0.026 3.986 3.960 -0.000 0.000 0.292 50 G HA3 0.026 3.986 3.960 -0.000 0.000 0.292 50 G C -1.937 172.981 174.900 0.029 0.000 1.427 50 G CA -0.645 44.469 45.100 0.023 0.000 0.792 50 G HN 0.465 nan 8.290 nan 0.000 0.498 51 D N 0.142 120.558 120.400 0.027 0.000 2.316 51 D HA 0.222 4.862 4.640 -0.000 0.000 0.245 51 D C 1.816 178.140 176.300 0.040 0.000 1.171 51 D CA -0.176 53.843 54.000 0.032 0.000 0.856 51 D CB 0.928 41.743 40.800 0.025 0.000 1.090 51 D HN 0.598 nan 8.370 nan 0.000 0.476 52 C N 2.027 121.363 119.300 0.061 0.000 2.485 52 C HA 0.010 4.470 4.460 -0.000 0.000 0.283 52 C C 1.892 176.918 174.990 0.060 0.000 1.478 52 C CA 0.622 59.692 59.018 0.087 0.000 1.741 52 C CB -1.894 25.945 27.740 0.164 0.000 1.675 52 C HN 0.672 nan 8.230 nan 0.000 0.573 53 T N -3.633 110.946 114.554 0.042 0.000 3.081 53 T HA 0.171 4.521 4.350 -0.000 0.000 0.250 53 T C 0.441 175.149 174.700 0.014 0.000 1.100 53 T CA 0.283 62.398 62.100 0.025 0.000 1.038 53 T CB -0.108 68.776 68.868 0.026 0.000 0.962 53 T HN 0.377 nan 8.240 nan 0.000 0.516 54 K N 1.370 121.778 120.400 0.014 0.000 2.156 54 K HA 0.401 4.721 4.320 -0.000 0.000 0.271 54 K C 1.129 177.733 176.600 0.006 0.000 0.995 54 K CA -1.110 55.185 56.287 0.012 0.000 0.890 54 K CB 1.210 33.717 32.500 0.012 0.000 1.073 54 K HN -0.083 nan 8.250 nan 0.000 0.454 55 I N 1.966 122.550 120.570 0.024 0.000 2.145 55 I HA -0.319 3.851 4.170 -0.000 0.000 0.244 55 I C 2.067 178.183 176.117 -0.003 0.000 1.075 55 I CA 1.646 62.970 61.300 0.041 0.000 1.332 55 I CB -0.621 37.426 38.000 0.077 0.000 1.033 55 I HN 0.600 nan 8.210 nan 0.000 0.410 56 K N 0.788 121.188 120.400 0.001 0.000 2.097 56 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 56 K C 2.016 178.602 176.600 -0.023 0.000 1.049 56 K CA 1.815 58.096 56.287 -0.009 0.000 0.933 56 K CB -0.537 31.962 32.500 -0.000 0.000 0.717 56 K HN 0.292 nan 8.250 nan 0.000 0.442 57 T N 1.233 115.776 114.554 -0.018 0.000 2.701 57 T HA -0.052 4.298 4.350 -0.000 0.000 0.263 57 T C 1.689 176.367 174.700 -0.037 0.000 1.040 57 T CA 1.500 63.592 62.100 -0.013 0.000 1.147 57 T CB -0.189 68.683 68.868 0.007 0.000 0.865 57 T HN 0.123 nan 8.240 nan 0.000 0.426 58 L N 0.705 121.881 121.223 -0.078 0.000 2.083 58 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 58 L C 2.705 179.447 176.870 -0.213 0.000 1.083 58 L CA 1.405 56.152 54.840 -0.156 0.000 0.752 58 L CB -0.653 41.238 42.059 -0.280 0.000 0.899 58 L HN 0.354 nan 8.230 nan 0.000 0.433 59 E N 0.156 120.237 120.200 -0.200 0.000 2.072 59 E HA -0.192 4.158 4.350 -0.000 0.000 0.191 59 E C 1.648 178.185 176.600 -0.105 0.000 0.985 59 E CA 1.085 57.377 56.400 -0.179 0.000 0.801 59 E CB -0.033 29.602 29.700 -0.108 0.000 0.750 59 E HN 0.436 nan 8.360 nan 0.000 0.452 60 D N 0.482 120.842 120.400 -0.067 0.000 2.263 60 D HA -0.099 4.541 4.640 -0.000 0.000 0.208 60 D C 1.486 177.764 176.300 -0.037 0.000 0.971 60 D CA 0.830 54.805 54.000 -0.041 0.000 0.867 60 D CB -0.051 40.736 40.800 -0.021 0.000 0.929 60 D HN 0.133 nan 8.370 nan 0.000 0.492 61 A N -0.362 122.434 122.820 -0.041 0.000 2.238 61 A HA 0.400 4.720 4.320 -0.000 0.000 0.208 61 A C 1.709 179.273 177.584 -0.033 0.000 1.177 61 A CA 0.929 52.959 52.037 -0.010 0.000 0.804 61 A CB -0.171 18.842 19.000 0.023 0.000 0.823 61 A HN 0.218 nan 8.150 nan 0.000 0.482 62 G N -0.741 108.004 108.800 -0.091 0.000 2.149 62 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.235 62 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.235 62 G C 0.692 175.518 174.900 -0.123 0.000 1.018 62 G CA 0.427 45.449 45.100 -0.130 0.000 0.728 62 G HN 0.618 nan 8.290 nan 0.000 0.508 63 I N 0.546 121.015 120.570 -0.169 0.000 2.315 63 I HA -0.072 4.098 4.170 -0.000 0.000 0.251 63 I C 2.179 178.186 176.117 -0.182 0.000 1.125 63 I CA 2.429 63.599 61.300 -0.217 0.000 1.392 63 I CB -0.066 37.649 38.000 -0.474 0.000 1.065 63 I HN 0.470 nan 8.210 nan 0.000 0.424 64 E N -0.567 119.530 120.200 -0.172 0.000 2.478 64 E HA -0.144 4.206 4.350 -0.000 0.000 0.198 64 E C 1.232 177.825 176.600 -0.012 0.000 1.046 64 E CA 0.767 57.152 56.400 -0.025 0.000 0.870 64 E CB 0.057 29.765 29.700 0.014 0.000 0.818 64 E HN 0.498 nan 8.360 nan 0.000 0.527 65 D N -0.878 119.493 120.400 -0.048 0.000 2.514 65 D HA 0.151 4.791 4.640 -0.000 0.000 0.225 65 D C 0.129 176.426 176.300 -0.005 0.000 1.159 65 D CA 0.035 54.009 54.000 -0.043 0.000 0.823 65 D CB 0.679 41.410 40.800 -0.115 0.000 1.097 65 D HN 0.065 nan 8.370 nan 0.000 0.519 66 A N 0.957 123.788 122.820 0.018 0.000 2.429 66 A HA 0.057 4.377 4.320 -0.000 0.000 0.242 66 A C 0.877 178.522 177.584 0.102 0.000 1.088 66 A CA 0.354 52.450 52.037 0.098 0.000 0.784 66 A CB 0.605 19.674 19.000 0.115 0.000 1.038 66 A HN 0.036 nan 8.150 nan 0.000 0.501 67 D N -1.172 119.302 120.400 0.123 0.000 2.423 67 D HA 0.233 4.873 4.640 -0.000 0.000 0.212 67 D C 0.177 176.529 176.300 0.087 0.000 1.060 67 D CA 0.424 54.482 54.000 0.096 0.000 0.872 67 D CB 0.117 40.975 40.800 0.096 0.000 1.012 67 D HN 0.454 nan 8.370 nan 0.000 0.503 68 M N 0.238 119.895 119.600 0.097 0.000 2.421 68 M HA 0.322 4.802 4.480 -0.000 0.000 0.287 68 M C -2.140 174.238 176.300 0.129 0.000 1.183 68 M CA -0.966 54.385 55.300 0.085 0.000 0.916 68 M CB 2.263 34.877 32.600 0.023 0.000 1.701 68 M HN -0.097 nan 8.290 nan 0.000 0.470 69 Y N 4.882 125.190 120.300 0.013 0.000 2.338 69 Y HA 0.675 5.225 4.550 -0.000 0.000 0.333 69 Y C -1.767 174.140 175.900 0.011 0.000 0.968 69 Y CA -0.725 57.382 58.100 0.011 0.000 1.123 69 Y CB 1.162 39.630 38.460 0.015 0.000 1.165 69 Y HN 0.573 nan 8.280 nan 0.000 0.452 70 I N 6.360 126.545 120.570 -0.642 0.000 2.382 70 I HA 0.521 4.691 4.170 -0.000 0.000 0.285 70 I C -0.507 175.286 176.117 -0.541 0.000 1.007 70 I CA -0.902 60.143 61.300 -0.426 0.000 1.142 70 I CB 1.556 39.414 38.000 -0.237 0.000 1.289 70 I HN 0.796 nan 8.210 nan 0.000 0.453 71 A N 6.720 129.341 122.820 -0.332 0.000 2.444 71 A HA 0.543 4.863 4.320 -0.000 0.000 0.332 71 A C 0.313 177.868 177.584 -0.048 0.000 1.430 71 A CA -0.400 51.543 52.037 -0.156 0.000 0.975 71 A CB 0.178 19.229 19.000 0.085 0.000 1.147 71 A HN 0.626 nan 8.150 nan 0.000 0.524 72 V N 1.056 120.934 119.914 -0.059 0.000 2.802 72 V HA 0.289 4.409 4.120 -0.000 0.000 0.350 72 V C 0.436 176.528 176.094 -0.004 0.000 1.233 72 V CA -0.229 62.056 62.300 -0.026 0.000 1.337 72 V CB -0.824 30.977 31.823 -0.037 0.000 1.497 72 V HN 0.523 nan 8.190 nan 0.000 0.616 73 T N 1.607 116.169 114.554 0.013 0.000 2.788 73 T HA 0.452 4.802 4.350 -0.000 0.000 0.287 73 T C 1.344 176.057 174.700 0.022 0.000 1.007 73 T CA 0.728 62.843 62.100 0.024 0.000 1.005 73 T CB 1.429 70.322 68.868 0.042 0.000 1.012 73 T HN 0.643 nan 8.240 nan 0.000 0.530 74 G N 0.727 109.539 108.800 0.020 0.000 3.088 74 G HA2 0.117 4.077 3.960 -0.000 0.000 0.212 74 G HA3 0.117 4.077 3.960 -0.000 0.000 0.212 74 G C 0.072 174.986 174.900 0.024 0.000 1.173 74 G CA -0.017 45.093 45.100 0.017 0.000 0.779 74 G HN 0.506 nan 8.290 nan 0.000 0.540 75 K N 1.017 121.438 120.400 0.036 0.000 2.575 75 K HA 0.183 4.503 4.320 -0.000 0.000 0.236 75 K C 0.850 177.490 176.600 0.067 0.000 0.976 75 K CA -0.320 55.995 56.287 0.046 0.000 0.985 75 K CB 1.482 34.009 32.500 0.045 0.000 1.198 75 K HN 0.368 nan 8.250 nan 0.000 0.464 76 E N 2.866 123.106 120.200 0.065 0.000 2.187 76 E HA -0.349 4.001 4.350 -0.000 0.000 0.199 76 E C 0.861 177.578 176.600 0.195 0.000 1.004 76 E CA 1.967 58.426 56.400 0.099 0.000 0.813 76 E CB -0.093 29.607 29.700 0.001 0.000 0.736 76 E HN 0.709 nan 8.360 nan 0.000 0.468 77 E N 1.276 121.554 120.200 0.130 0.000 2.110 77 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 77 E C 2.260 178.909 176.600 0.082 0.000 0.988 77 E CA 1.519 57.979 56.400 0.100 0.000 0.804 77 E CB -0.303 29.432 29.700 0.058 0.000 0.745 77 E HN 0.206 nan 8.360 nan 0.000 0.458 78 V N 1.827 121.792 119.914 0.084 0.000 2.407 78 V HA -0.205 3.915 4.120 -0.000 0.000 0.245 78 V C 1.820 177.982 176.094 0.113 0.000 1.041 78 V CA 2.046 64.394 62.300 0.080 0.000 1.040 78 V CB -0.790 31.075 31.823 0.071 0.000 0.671 78 V HN 0.298 nan 8.190 nan 0.000 0.455 79 N N 0.334 119.118 118.700 0.140 0.000 2.166 79 N HA -0.151 4.589 4.740 -0.000 0.000 0.186 79 N C 1.882 177.514 175.510 0.203 0.000 1.019 79 N CA 1.054 54.211 53.050 0.178 0.000 0.856 79 N CB -0.127 38.460 38.487 0.166 0.000 0.993 79 N HN 0.309 nan 8.380 nan 0.000 0.426 80 L N 1.369 122.714 121.223 0.203 0.000 2.005 80 L HA -0.078 4.262 4.340 -0.000 0.000 0.207 80 L C 2.141 178.980 176.870 -0.051 0.000 1.072 80 L CA 1.629 56.477 54.840 0.012 0.000 0.744 80 L CB -0.813 41.074 42.059 -0.287 0.000 0.895 80 L HN 0.316 nan 8.230 nan 0.000 0.433 81 M N 0.029 119.613 119.600 -0.027 0.000 2.065 81 M HA -0.234 4.246 4.480 -0.000 0.000 0.259 81 M C 2.385 178.676 176.300 -0.015 0.000 1.069 81 M CA 2.715 57.994 55.300 -0.035 0.000 1.110 81 M CB -0.134 32.456 32.600 -0.017 0.000 1.328 81 M HN 0.478 nan 8.290 nan 0.000 0.405 82 S N -0.469 115.250 115.700 0.032 0.000 2.382 82 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 82 S C 1.880 176.419 174.600 -0.102 0.000 1.027 82 S CA 1.618 59.816 58.200 -0.004 0.000 0.991 82 S CB -0.796 62.481 63.200 0.128 0.000 0.823 82 S HN 0.604 nan 8.310 nan 0.000 0.469 83 S N 1.721 117.473 115.700 0.086 0.000 2.368 83 S HA 0.084 4.554 4.470 -0.000 0.000 0.225 83 S C 1.711 176.300 174.600 -0.019 0.000 1.030 83 S CA 1.056 59.323 58.200 0.112 0.000 0.999 83 S CB -0.520 62.802 63.200 0.203 0.000 0.844 83 S HN 0.306 nan 8.310 nan 0.000 0.459 84 L N 1.419 122.620 121.223 -0.037 0.000 2.141 84 L HA 0.081 4.421 4.340 -0.000 0.000 0.209 84 L C 1.962 178.801 176.870 -0.053 0.000 1.094 84 L CA 1.312 56.119 54.840 -0.054 0.000 0.763 84 L CB -0.964 41.046 42.059 -0.081 0.000 0.908 84 L HN 0.311 nan 8.230 nan 0.000 0.437 85 L N -1.490 119.696 121.223 -0.062 0.000 2.141 85 L HA -0.144 4.196 4.340 -0.000 0.000 0.209 85 L C 2.551 179.445 176.870 0.040 0.000 1.094 85 L CA 0.967 55.798 54.840 -0.014 0.000 0.763 85 L CB -0.627 41.421 42.059 -0.017 0.000 0.908 85 L HN 0.250 nan 8.230 nan 0.000 0.437 86 A N 0.097 122.824 122.820 -0.154 0.000 1.898 86 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 86 A C 2.385 179.979 177.584 0.017 0.000 1.181 86 A CA 1.669 53.599 52.037 -0.177 0.000 0.620 86 A CB -0.371 18.335 19.000 -0.490 0.000 0.819 86 A HN 0.295 nan 8.150 nan 0.000 0.442 87 K N -0.049 120.351 120.400 0.000 0.000 2.063 87 K HA -0.161 4.159 4.320 -0.000 0.000 0.208 87 K C 2.257 178.861 176.600 0.007 0.000 1.048 87 K CA 1.645 57.941 56.287 0.015 0.000 0.928 87 K CB -0.242 32.258 32.500 -0.001 0.000 0.713 87 K HN 0.420 nan 8.250 nan 0.000 0.442 88 S N -0.402 115.287 115.700 -0.018 0.000 2.419 88 S HA -0.163 4.307 4.470 -0.000 0.000 0.235 88 S C 1.401 175.902 174.600 -0.165 0.000 1.019 88 S CA 1.013 59.148 58.200 -0.108 0.000 0.982 88 S CB -0.299 62.802 63.200 -0.165 0.000 0.789 88 S HN 0.483 nan 8.310 nan 0.000 0.490 89 Y N 0.731 120.992 120.300 -0.064 0.000 2.490 89 Y HA 0.348 4.898 4.550 -0.000 0.000 0.281 89 Y C 1.902 177.781 175.900 -0.034 0.000 1.174 89 Y CA 0.252 58.321 58.100 -0.052 0.000 1.295 89 Y CB 0.188 38.608 38.460 -0.065 0.000 1.062 89 Y HN 0.431 nan 8.280 nan 0.000 0.522 90 G N 0.157 109.006 108.800 0.082 0.000 2.184 90 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.206 90 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.206 90 G C 0.105 175.040 174.900 0.058 0.000 0.995 90 G CA -0.304 44.829 45.100 0.055 0.000 0.651 90 G HN 0.216 nan 8.290 nan 0.000 0.511 91 I N 2.252 122.865 120.570 0.072 0.000 2.363 91 I HA 0.162 4.332 4.170 -0.000 0.000 0.292 91 I C 1.297 177.452 176.117 0.063 0.000 1.075 91 I CA -0.668 60.675 61.300 0.072 0.000 1.333 91 I CB 0.736 38.789 38.000 0.089 0.000 1.415 91 I HN 0.034 nan 8.210 nan 0.000 0.502 92 N N 5.388 124.121 118.700 0.055 0.000 2.173 92 N HA -0.056 4.684 4.740 -0.000 0.000 0.184 92 N C 0.352 175.896 175.510 0.057 0.000 1.025 92 N CA 1.060 54.138 53.050 0.047 0.000 0.852 92 N CB 0.081 38.591 38.487 0.039 0.000 0.998 92 N HN 0.498 nan 8.380 nan 0.000 0.427 93 K N 2.293 122.730 120.400 0.062 0.000 2.111 93 K HA 0.098 4.418 4.320 -0.000 0.000 0.249 93 K C -0.288 176.365 176.600 0.089 0.000 1.157 93 K CA -0.010 56.315 56.287 0.063 0.000 1.048 93 K CB -0.126 32.404 32.500 0.049 0.000 1.498 93 K HN 0.191 nan 8.250 nan 0.000 0.344 94 T N -0.420 114.194 114.554 0.100 0.000 2.794 94 T HA 0.558 4.908 4.350 -0.000 0.000 0.280 94 T C 0.152 174.917 174.700 0.110 0.000 0.987 94 T CA -0.800 61.389 62.100 0.148 0.000 0.993 94 T CB 1.164 70.127 68.868 0.158 0.000 0.939 94 T HN 0.215 nan 8.240 nan 0.000 0.449 95 I N 2.251 122.877 120.570 0.092 0.000 2.447 95 I HA 0.610 4.780 4.170 -0.000 0.000 0.287 95 I C -0.096 176.061 176.117 0.066 0.000 1.023 95 I CA -1.110 60.224 61.300 0.056 0.000 1.083 95 I CB 1.649 39.651 38.000 0.004 0.000 1.245 95 I HN 0.905 nan 8.210 nan 0.000 0.434 96 A N 6.685 129.571 122.820 0.110 0.000 2.365 96 A HA 0.711 5.031 4.320 -0.000 0.000 0.318 96 A C -0.592 177.049 177.584 0.095 0.000 1.091 96 A CA -0.710 51.410 52.037 0.139 0.000 0.763 96 A CB 1.604 20.759 19.000 0.259 0.000 1.248 96 A HN 0.792 nan 8.150 nan 0.000 0.442 97 R N 2.343 122.878 120.500 0.057 0.000 2.368 97 R HA 0.643 4.983 4.340 -0.000 0.000 0.302 97 R C -0.687 175.593 176.300 -0.033 0.000 1.002 97 R CA -0.347 55.756 56.100 0.006 0.000 0.929 97 R CB 0.454 30.753 30.300 -0.002 0.000 1.073 97 R HN 0.785 nan 8.270 nan 0.000 0.464 98 I N 0.330 120.838 120.570 -0.104 0.000 2.797 98 I HA 0.413 4.583 4.170 -0.000 0.000 0.307 98 I C -0.008 176.056 176.117 -0.088 0.000 1.033 98 I CA -0.864 60.325 61.300 -0.186 0.000 1.071 98 I CB 2.581 40.357 38.000 -0.374 0.000 1.255 98 I HN 0.496 nan 8.210 nan 0.000 0.445 99 S N 0.998 116.667 115.700 -0.051 0.000 2.468 99 S HA 0.139 4.609 4.470 -0.000 0.000 0.226 99 S C 0.341 174.923 174.600 -0.030 0.000 1.051 99 S CA 0.197 58.385 58.200 -0.020 0.000 0.943 99 S CB -0.068 63.139 63.200 0.010 0.000 0.810 99 S HN 0.673 nan 8.310 nan 0.000 0.509 100 E N 1.376 121.563 120.200 -0.023 0.000 2.227 100 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 100 E C 0.516 177.010 176.600 -0.178 0.000 1.015 100 E CA -0.383 55.943 56.400 -0.123 0.000 0.823 100 E CB 0.818 30.364 29.700 -0.256 0.000 1.081 100 E HN 0.028 nan 8.360 nan 0.000 0.396 101 I N 2.732 123.210 120.570 -0.154 0.000 2.118 101 I HA -0.326 3.844 4.170 -0.000 0.000 0.241 101 I C 1.868 177.886 176.117 -0.165 0.000 1.070 101 I CA 1.598 62.822 61.300 -0.127 0.000 1.327 101 I CB -1.099 36.845 38.000 -0.094 0.000 1.034 101 I HN 0.682 nan 8.210 nan 0.000 0.405 102 E N 0.255 120.299 120.200 -0.261 0.000 2.113 102 E HA -0.284 4.066 4.350 -0.000 0.000 0.210 102 E C 2.075 178.559 176.600 -0.193 0.000 1.040 102 E CA 2.064 58.294 56.400 -0.285 0.000 0.847 102 E CB -0.528 28.896 29.700 -0.459 0.000 0.755 102 E HN 0.509 nan 8.360 nan 0.000 0.459 103 Y N 1.050 121.314 120.300 -0.061 0.000 2.651 103 Y HA -0.119 4.431 4.550 0.000 0.000 0.296 103 Y C 2.064 177.931 175.900 -0.055 0.000 1.150 103 Y CA 0.800 58.865 58.100 -0.058 0.000 1.348 103 Y CB -0.611 37.660 38.460 -0.314 0.000 0.983 103 Y HN -0.024 nan 8.280 nan 0.000 0.555 104 K N 1.462 121.886 120.400 0.039 0.000 2.077 104 K HA -0.235 4.085 4.320 -0.000 0.000 0.213 104 K C 1.386 178.043 176.600 0.095 0.000 1.051 104 K CA 2.453 58.761 56.287 0.035 0.000 0.929 104 K CB -0.513 31.991 32.500 0.006 0.000 0.715 104 K HN 0.524 nan 8.250 nan 0.000 0.451 105 D N -0.451 120.011 120.400 0.103 0.000 2.154 105 D HA -0.101 4.539 4.640 -0.000 0.000 0.211 105 D C 2.055 178.454 176.300 0.166 0.000 0.977 105 D CA 1.249 55.316 54.000 0.111 0.000 0.869 105 D CB -0.840 40.007 40.800 0.078 0.000 1.022 105 D HN 0.089 nan 8.370 nan 0.000 0.461 106 V N 1.038 121.078 119.914 0.210 0.000 2.252 106 V HA -0.324 3.796 4.120 -0.000 0.000 0.255 106 V C 2.615 178.874 176.094 0.276 0.000 1.071 106 V CA 1.942 64.391 62.300 0.249 0.000 1.050 106 V CB -0.991 31.049 31.823 0.362 0.000 0.654 106 V HN 0.005 nan 8.190 nan 0.000 0.448 107 F N 0.629 120.631 119.950 0.087 0.000 2.161 107 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 107 F C 2.492 178.313 175.800 0.034 0.000 1.089 107 F CA 1.880 59.903 58.000 0.038 0.000 1.282 107 F CB -0.512 38.517 39.000 0.047 0.000 1.010 107 F HN 0.294 nan 8.300 nan 0.000 0.485 108 E N -0.740 119.595 120.200 0.224 0.000 2.107 108 E HA -0.180 4.170 4.350 -0.000 0.000 0.191 108 E C 2.265 178.911 176.600 0.076 0.000 0.982 108 E CA 0.635 57.112 56.400 0.127 0.000 0.809 108 E CB -0.254 29.512 29.700 0.109 0.000 0.756 108 E HN 0.300 nan 8.360 nan 0.000 0.459 109 R N 1.013 121.561 120.500 0.081 0.000 2.189 109 R HA -0.032 4.308 4.340 -0.000 0.000 0.218 109 R C 1.903 178.214 176.300 0.018 0.000 1.074 109 R CA 0.456 56.585 56.100 0.049 0.000 0.991 109 R CB 0.035 30.370 30.300 0.059 0.000 0.883 109 R HN 0.180 nan 8.270 nan 0.000 0.457 110 L N -0.825 120.396 121.223 -0.002 0.000 2.552 110 L HA 0.118 4.458 4.340 -0.000 0.000 0.227 110 L C 1.292 178.108 176.870 -0.091 0.000 1.146 110 L CA 0.869 55.660 54.840 -0.081 0.000 0.858 110 L CB 0.338 42.270 42.059 -0.212 0.000 0.969 110 L HN 0.612 nan 8.230 nan 0.000 0.451 111 G N -0.331 108.442 108.800 -0.045 0.000 2.421 111 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.188 111 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.188 111 G C 0.274 175.166 174.900 -0.013 0.000 1.001 111 G CA -0.061 45.018 45.100 -0.036 0.000 0.693 111 G HN 0.102 nan 8.290 nan 0.000 0.479 112 V N -0.206 119.708 119.914 -0.000 0.000 2.607 112 V HA 0.709 4.829 4.120 -0.000 0.000 0.289 112 V C 1.235 177.368 176.094 0.065 0.000 1.053 112 V CA 0.678 63.006 62.300 0.046 0.000 0.996 112 V CB 1.683 33.560 31.823 0.090 0.000 0.995 112 V HN 0.108 nan 8.190 nan 0.000 0.476 113 D N 3.449 123.888 120.400 0.066 0.000 2.095 113 D HA -0.101 4.539 4.640 -0.000 0.000 0.192 113 D C 0.545 176.884 176.300 0.066 0.000 0.990 113 D CA 1.913 55.949 54.000 0.059 0.000 0.836 113 D CB 0.126 40.960 40.800 0.057 0.000 0.979 113 D HN 0.550 nan 8.370 nan 0.000 0.447 114 V N 0.486 120.444 119.914 0.073 0.000 2.604 114 V HA 0.434 4.554 4.120 -0.000 0.000 0.305 114 V C -0.359 175.790 176.094 0.091 0.000 1.043 114 V CA -0.899 61.442 62.300 0.069 0.000 0.888 114 V CB 2.190 34.041 31.823 0.047 0.000 0.995 114 V HN -0.094 nan 8.190 nan 0.000 0.429 115 V N 5.048 125.016 119.914 0.091 0.000 2.384 115 V HA 0.468 4.588 4.120 -0.000 0.000 0.287 115 V C -0.316 175.803 176.094 0.043 0.000 1.020 115 V CA -0.483 61.875 62.300 0.096 0.000 0.850 115 V CB 1.944 33.843 31.823 0.127 0.000 0.987 115 V HN 0.612 nan 8.190 nan 0.000 0.436 116 V N 4.255 124.182 119.914 0.023 0.000 2.384 116 V HA 0.462 4.582 4.120 -0.000 0.000 0.287 116 V C 0.198 176.281 176.094 -0.020 0.000 1.020 116 V CA -0.221 62.080 62.300 0.002 0.000 0.850 116 V CB 1.971 33.793 31.823 -0.001 0.000 0.987 116 V HN 0.837 nan 8.190 nan 0.000 0.436 117 S N 7.361 123.049 115.700 -0.021 0.000 2.601 117 S HA 0.435 4.905 4.470 -0.000 0.000 0.312 117 S C -1.222 173.363 174.600 -0.024 0.000 1.107 117 S CA -1.476 56.705 58.200 -0.032 0.000 1.129 117 S CB 1.429 64.607 63.200 -0.036 0.000 0.982 117 S HN 0.595 nan 8.310 nan 0.000 0.469 118 P HA -0.103 nan 4.420 nan 0.000 0.218 118 P C 0.758 178.042 177.300 -0.027 0.000 1.148 118 P CA 1.121 64.204 63.100 -0.029 0.000 0.822 118 P CB 0.285 31.965 31.700 -0.033 0.000 0.784 119 E N 0.026 120.211 120.200 -0.025 0.000 2.072 119 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 119 E C 2.245 178.839 176.600 -0.011 0.000 0.985 119 E CA 0.886 57.274 56.400 -0.020 0.000 0.801 119 E CB -1.153 28.533 29.700 -0.024 0.000 0.750 119 E HN 0.242 nan 8.360 nan 0.000 0.452 120 L N 0.165 121.381 121.223 -0.012 0.000 2.093 120 L HA -0.094 4.246 4.340 -0.000 0.000 0.208 120 L C 2.279 179.158 176.870 0.015 0.000 1.085 120 L CA 0.841 55.680 54.840 -0.001 0.000 0.755 120 L CB -0.348 41.706 42.059 -0.007 0.000 0.904 120 L HN 0.161 nan 8.230 nan 0.000 0.435 121 I N -0.055 120.521 120.570 0.011 0.000 2.286 121 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 121 I C 2.799 178.948 176.117 0.053 0.000 1.115 121 I CA 1.128 62.445 61.300 0.028 0.000 1.392 121 I CB -0.450 37.554 38.000 0.006 0.000 1.065 121 I HN 0.205 nan 8.210 nan 0.000 0.418 122 A N 0.844 123.675 122.820 0.018 0.000 1.877 122 A HA -0.150 4.170 4.320 -0.000 0.000 0.216 122 A C 2.571 180.213 177.584 0.097 0.000 1.186 122 A CA 1.841 53.893 52.037 0.026 0.000 0.620 122 A CB -0.819 18.171 19.000 -0.016 0.000 0.822 122 A HN 0.420 nan 8.150 nan 0.000 0.443 123 A N 0.418 123.274 122.820 0.060 0.000 1.858 123 A HA -0.223 4.097 4.320 -0.000 0.000 0.216 123 A C 1.953 179.580 177.584 0.071 0.000 1.190 123 A CA 1.806 53.877 52.037 0.056 0.000 0.617 123 A CB -0.747 18.269 19.000 0.027 0.000 0.827 123 A HN 0.549 nan 8.150 nan 0.000 0.443 124 N N -1.385 117.357 118.700 0.069 0.000 2.149 124 N HA -0.209 4.531 4.740 -0.000 0.000 0.188 124 N C 1.595 177.154 175.510 0.083 0.000 1.019 124 N CA 1.840 54.926 53.050 0.060 0.000 0.857 124 N CB -0.632 37.888 38.487 0.054 0.000 0.997 124 N HN 0.709 nan 8.380 nan 0.000 0.426 125 Y N 1.586 121.883 120.300 -0.005 0.000 2.181 125 Y HA -0.076 4.474 4.550 0.000 0.000 0.288 125 Y C 2.240 178.138 175.900 -0.004 0.000 1.146 125 Y CA 1.362 59.459 58.100 -0.004 0.000 1.164 125 Y CB -0.282 38.175 38.460 -0.004 0.000 0.982 125 Y HN -0.031 nan 8.280 nan 0.000 0.515 126 I N 0.166 120.833 120.570 0.163 0.000 2.315 126 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 126 I C 2.087 178.189 176.117 -0.025 0.000 1.117 126 I CA 1.523 62.862 61.300 0.065 0.000 1.404 126 I CB -0.412 37.646 38.000 0.096 0.000 1.071 126 I HN 0.334 nan 8.210 nan 0.000 0.419 127 E N 1.229 121.422 120.200 -0.011 0.000 2.051 127 E HA -0.226 4.124 4.350 -0.000 0.000 0.192 127 E C 2.143 178.708 176.600 -0.058 0.000 0.991 127 E CA 1.159 57.544 56.400 -0.025 0.000 0.799 127 E CB -0.087 29.608 29.700 -0.008 0.000 0.748 127 E HN 0.446 nan 8.360 nan 0.000 0.449 128 K N 0.816 121.162 120.400 -0.090 0.000 2.032 128 K HA -0.156 4.164 4.320 -0.000 0.000 0.209 128 K C 2.305 178.824 176.600 -0.136 0.000 1.048 128 K CA 1.157 57.376 56.287 -0.113 0.000 0.927 128 K CB -0.317 32.098 32.500 -0.142 0.000 0.712 128 K HN 0.110 nan 8.250 nan 0.000 0.441 129 L N 0.900 122.002 121.223 -0.203 0.000 2.043 129 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 129 L C 2.419 179.233 176.870 -0.094 0.000 1.075 129 L CA 1.252 55.989 54.840 -0.173 0.000 0.752 129 L CB -0.482 41.452 42.059 -0.208 0.000 0.891 129 L HN 0.210 nan 8.230 nan 0.000 0.432 130 I N -0.558 119.969 120.570 -0.072 0.000 2.315 130 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 130 I C 1.584 177.678 176.117 -0.039 0.000 1.117 130 I CA 0.827 62.101 61.300 -0.043 0.000 1.404 130 I CB -0.201 37.781 38.000 -0.029 0.000 1.071 130 I HN 0.230 nan 8.210 nan 0.000 0.419 131 E N 1.574 121.748 120.200 -0.045 0.000 2.321 131 E HA 0.030 4.380 4.350 -0.000 0.000 0.189 131 E C 0.293 176.870 176.600 -0.038 0.000 1.125 131 E CA 0.117 56.495 56.400 -0.036 0.000 1.005 131 E CB -0.257 29.423 29.700 -0.034 0.000 1.140 131 E HN 0.285 nan 8.360 nan 0.000 0.457 132 R N 0.000 120.474 120.500 -0.043 0.000 2.786 132 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 132 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 132 R CB 0.000 30.267 30.300 -0.055 0.000 0.687 132 R HN 0.000 nan 8.270 nan 0.000 0.535