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 2xeh_1_B DATA FIRST_RESID 13 DATA SEQUENCE DLGKKLLEAA RAGQDDEVRI LMANGADVNA KDKDGYTPLH LAAREGHLEI DATA SEQUENCE VEVLLKAGAD VNAKDKDGYT PLHLAAREGH LEIVEVLLKA GADVNAKDKD DATA SEQUENCE GYTPLHLAAR EGHLEIVEVL LKAGADVNAQ DKFGKTPFDL AIREGHEDIA DATA SEQUENCE EVLQKAA 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 13 D HA 0.000 nan 4.640 nan 0.000 0.175 13 D C 0.000 176.305 176.300 0.008 0.000 2.045 13 D CA 0.000 54.004 54.000 0.007 0.000 0.868 13 D CB 0.000 40.805 40.800 0.008 0.000 0.688 14 L N 2.521 123.749 121.223 0.008 0.000 2.275 14 L HA 0.148 4.488 4.340 0.000 0.000 0.215 14 L C 2.365 179.242 176.870 0.012 0.000 1.119 14 L CA 1.255 56.100 54.840 0.008 0.000 0.790 14 L CB -0.348 41.715 42.059 0.007 0.000 0.919 14 L HN 0.587 nan 8.230 nan 0.000 0.443 15 G N 0.562 109.371 108.800 0.015 0.000 2.421 15 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 15 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 15 G C 1.692 176.605 174.900 0.023 0.000 1.171 15 G CA 0.767 45.879 45.100 0.020 0.000 0.775 15 G HN 0.296 nan 8.290 nan 0.000 0.543 16 K N 0.701 121.112 120.400 0.019 0.000 2.097 16 K HA -0.075 4.245 4.320 0.000 0.000 0.206 16 K C 2.436 179.047 176.600 0.018 0.000 1.049 16 K CA 1.267 57.566 56.287 0.020 0.000 0.933 16 K CB -0.146 32.363 32.500 0.016 0.000 0.717 16 K HN 0.256 nan 8.250 nan 0.000 0.442 17 K N 0.471 120.878 120.400 0.013 0.000 2.057 17 K HA -0.145 4.175 4.320 0.000 0.000 0.206 17 K C 2.113 178.718 176.600 0.008 0.000 1.050 17 K CA 1.036 57.328 56.287 0.008 0.000 0.935 17 K CB -0.205 32.298 32.500 0.004 0.000 0.715 17 K HN 0.089 nan 8.250 nan 0.000 0.439 18 L N 1.736 122.966 121.223 0.011 0.000 2.046 18 L HA -0.124 4.216 4.340 0.000 0.000 0.208 18 L C 1.918 178.799 176.870 0.019 0.000 1.077 18 L CA 1.430 56.277 54.840 0.012 0.000 0.747 18 L CB -0.409 41.660 42.059 0.017 0.000 0.896 18 L HN 0.112 nan 8.230 nan 0.000 0.432 19 L N -0.450 120.791 121.223 0.030 0.000 2.013 19 L HA -0.251 4.090 4.340 0.000 0.000 0.212 19 L C 2.631 179.520 176.870 0.032 0.000 1.073 19 L CA 1.815 56.680 54.840 0.042 0.000 0.753 19 L CB -0.636 41.455 42.059 0.053 0.000 0.890 19 L HN 0.385 nan 8.230 nan 0.000 0.432 20 E N 0.379 120.592 120.200 0.022 0.000 2.072 20 E HA -0.192 4.158 4.350 0.000 0.000 0.191 20 E C 2.055 178.654 176.600 -0.002 0.000 0.985 20 E CA 1.514 57.922 56.400 0.014 0.000 0.801 20 E CB -0.188 29.519 29.700 0.010 0.000 0.750 20 E HN 0.348 nan 8.360 nan 0.000 0.452 21 A N 1.049 123.862 122.820 -0.012 0.000 1.908 21 A HA -0.064 4.256 4.320 0.000 0.000 0.218 21 A C 2.496 180.046 177.584 -0.057 0.000 1.181 21 A CA 2.337 54.352 52.037 -0.037 0.000 0.627 21 A CB -1.164 17.818 19.000 -0.031 0.000 0.818 21 A HN 0.439 nan 8.150 nan 0.000 0.445 22 A N -0.430 122.377 122.820 -0.022 0.000 1.877 22 A HA -0.161 4.159 4.320 0.000 0.000 0.216 22 A C 2.269 179.874 177.584 0.034 0.000 1.186 22 A CA 1.751 53.785 52.037 -0.006 0.000 0.620 22 A CB -0.506 18.510 19.000 0.027 0.000 0.822 22 A HN 0.559 nan 8.150 nan 0.000 0.443 23 R N -0.386 120.141 120.500 0.045 0.000 2.081 23 R HA -0.071 4.269 4.340 0.000 0.000 0.235 23 R C 2.029 178.394 176.300 0.109 0.000 1.131 23 R CA 1.386 57.539 56.100 0.088 0.000 0.960 23 R CB -0.332 29.998 30.300 0.051 0.000 0.856 23 R HN 0.424 nan 8.270 nan 0.000 0.436 24 A N -0.258 122.559 122.820 -0.006 0.000 2.206 24 A HA 0.177 4.497 4.320 0.000 0.000 0.211 24 A C 1.281 178.708 177.584 -0.261 0.000 1.158 24 A CA 0.755 52.764 52.037 -0.046 0.000 0.761 24 A CB -0.247 18.728 19.000 -0.042 0.000 0.801 24 A HN 0.594 nan 8.150 nan 0.000 0.473 25 G N -0.644 107.791 108.800 -0.609 0.000 2.221 25 G HA2 -0.274 3.686 3.960 0.000 0.000 0.265 25 G HA3 -0.274 3.686 3.960 0.000 0.000 0.265 25 G C -0.038 174.601 174.900 -0.436 0.000 1.041 25 G CA 0.357 44.782 45.100 -1.126 0.000 0.807 25 G HN 0.645 nan 8.290 nan 0.000 0.502 26 Q N 0.215 119.867 119.800 -0.248 0.000 2.678 26 Q HA 0.332 4.672 4.340 0.000 0.000 0.222 26 Q C 0.900 176.836 176.000 -0.107 0.000 1.281 26 Q CA -0.392 55.328 55.803 -0.138 0.000 0.994 26 Q CB 0.470 29.155 28.738 -0.089 0.000 1.452 26 Q HN 0.373 nan 8.270 nan 0.000 0.570 27 D N 1.310 121.648 120.400 -0.104 0.000 2.104 27 D HA -0.189 4.451 4.640 0.000 0.000 0.194 27 D C 0.849 177.122 176.300 -0.046 0.000 0.994 27 D CA 1.355 55.313 54.000 -0.071 0.000 0.830 27 D CB 0.212 40.978 40.800 -0.057 0.000 0.959 27 D HN 0.417 nan 8.370 nan 0.000 0.452 28 D N 0.059 120.435 120.400 -0.041 0.000 2.144 28 D HA -0.130 4.510 4.640 0.000 0.000 0.199 28 D C 1.890 178.174 176.300 -0.027 0.000 0.984 28 D CA 0.740 54.723 54.000 -0.029 0.000 0.834 28 D CB -0.198 40.587 40.800 -0.025 0.000 0.955 28 D HN 0.341 nan 8.370 nan 0.000 0.465 29 E N 0.066 120.247 120.200 -0.032 0.000 2.072 29 E HA -0.122 4.228 4.350 0.000 0.000 0.191 29 E C 2.055 178.640 176.600 -0.024 0.000 0.985 29 E CA 0.646 57.029 56.400 -0.027 0.000 0.801 29 E CB 0.169 29.850 29.700 -0.032 0.000 0.750 29 E HN -0.016 nan 8.360 nan 0.000 0.452 30 V N 1.302 121.197 119.914 -0.031 0.000 2.287 30 V HA -0.301 3.819 4.120 0.000 0.000 0.248 30 V C 2.571 178.656 176.094 -0.015 0.000 1.053 30 V CA 2.288 64.574 62.300 -0.023 0.000 1.027 30 V CB -0.654 31.152 31.823 -0.029 0.000 0.646 30 V HN 0.317 nan 8.190 nan 0.000 0.447 31 R N 0.076 120.565 120.500 -0.017 0.000 2.073 31 R HA -0.148 4.193 4.340 0.000 0.000 0.234 31 R C 2.264 178.558 176.300 -0.009 0.000 1.134 31 R CA 2.014 58.106 56.100 -0.013 0.000 0.952 31 R CB -0.347 29.944 30.300 -0.014 0.000 0.850 31 R HN 0.483 nan 8.270 nan 0.000 0.433 32 I N 0.916 121.480 120.570 -0.011 0.000 2.252 32 I HA -0.284 3.886 4.170 0.000 0.000 0.245 32 I C 2.278 178.392 176.117 -0.006 0.000 1.102 32 I CA 1.049 62.344 61.300 -0.008 0.000 1.385 32 I CB -0.199 37.796 38.000 -0.009 0.000 1.064 32 I HN 0.233 nan 8.210 nan 0.000 0.414 33 L N -0.399 120.820 121.223 -0.006 0.000 2.017 33 L HA -0.232 4.108 4.340 0.000 0.000 0.208 33 L C 2.720 179.589 176.870 -0.000 0.000 1.073 33 L CA 1.137 55.976 54.840 -0.003 0.000 0.745 33 L CB -0.439 41.618 42.059 -0.003 0.000 0.894 33 L HN 0.266 nan 8.230 nan 0.000 0.432 34 M N -0.440 119.159 119.600 -0.001 0.000 2.086 34 M HA -0.167 4.313 4.480 0.000 0.000 0.261 34 M C 2.559 178.859 176.300 0.001 0.000 1.067 34 M CA 2.002 57.303 55.300 0.001 0.000 1.116 34 M CB -1.416 31.183 32.600 -0.000 0.000 1.348 34 M HN 0.287 nan 8.290 nan 0.000 0.407 35 A N 0.175 122.994 122.820 -0.001 0.000 2.131 35 A HA -0.135 4.185 4.320 0.000 0.000 0.220 35 A C 1.664 179.247 177.584 -0.000 0.000 1.158 35 A CA 1.394 53.430 52.037 -0.001 0.000 0.665 35 A CB -0.630 18.369 19.000 -0.003 0.000 0.795 35 A HN 0.577 nan 8.150 nan 0.000 0.460 36 N N -1.208 117.492 118.700 0.000 0.000 2.234 36 N HA 0.237 4.977 4.740 0.000 0.000 0.227 36 N C 0.818 176.330 175.510 0.002 0.000 1.151 36 N CA 0.822 53.872 53.050 0.001 0.000 0.865 36 N CB 0.837 39.324 38.487 -0.000 0.000 1.066 36 N HN 0.568 nan 8.380 nan 0.000 0.515 37 G N 0.461 109.262 108.800 0.003 0.000 2.141 37 G HA2 -0.240 3.720 3.960 0.000 0.000 0.231 37 G HA3 -0.240 3.720 3.960 0.000 0.000 0.231 37 G C 0.278 175.182 174.900 0.007 0.000 0.984 37 G CA -0.014 45.089 45.100 0.005 0.000 0.660 37 G HN 0.525 nan 8.290 nan 0.000 0.525 38 A N 0.164 122.988 122.820 0.007 0.000 2.511 38 A HA 0.465 4.785 4.320 0.000 0.000 0.242 38 A C 0.470 178.061 177.584 0.012 0.000 1.069 38 A CA 0.859 52.902 52.037 0.009 0.000 0.763 38 A CB 0.293 19.298 19.000 0.008 0.000 1.001 38 A HN 0.733 nan 8.150 nan 0.000 0.498 39 D N 2.178 122.588 120.400 0.016 0.000 2.336 39 D HA 0.227 4.867 4.640 0.000 0.000 0.249 39 D C 1.290 177.606 176.300 0.025 0.000 1.213 39 D CA 0.215 54.227 54.000 0.020 0.000 0.870 39 D CB 0.685 41.497 40.800 0.021 0.000 1.076 39 D HN 0.373 nan 8.370 nan 0.000 0.483 40 V N 2.011 121.940 119.914 0.024 0.000 2.828 40 V HA -0.104 4.016 4.120 0.000 0.000 0.260 40 V C 0.924 177.043 176.094 0.043 0.000 1.101 40 V CA 1.148 63.466 62.300 0.029 0.000 1.123 40 V CB -0.562 31.275 31.823 0.023 0.000 0.704 40 V HN 0.493 nan 8.190 nan 0.000 0.493 41 N N 1.117 119.843 118.700 0.044 0.000 2.321 41 N HA 0.459 5.199 4.740 0.000 0.000 0.242 41 N C 0.583 176.129 175.510 0.060 0.000 1.141 41 N CA 0.606 53.690 53.050 0.058 0.000 0.864 41 N CB 0.888 39.405 38.487 0.050 0.000 1.100 41 N HN 0.632 nan 8.380 nan 0.000 0.510 42 A N 1.075 123.928 122.820 0.054 0.000 2.520 42 A HA 0.147 4.468 4.320 0.000 0.000 0.235 42 A C 0.381 178.005 177.584 0.066 0.000 1.065 42 A CA 0.456 52.523 52.037 0.050 0.000 0.764 42 A CB 0.441 19.466 19.000 0.042 0.000 1.002 42 A HN 0.151 nan 8.150 nan 0.000 0.502 43 K N 1.234 121.665 120.400 0.052 0.000 2.324 43 K HA 0.364 4.685 4.320 0.000 0.000 0.253 43 K C -0.853 175.768 176.600 0.035 0.000 0.932 43 K CA -0.834 55.484 56.287 0.051 0.000 0.799 43 K CB 1.663 34.181 32.500 0.030 0.000 1.154 43 K HN 0.880 nan 8.250 nan 0.000 0.425 44 D N 1.501 121.926 120.400 0.043 0.000 2.447 44 D HA -0.014 4.626 4.640 0.000 0.000 0.265 44 D C 0.831 177.119 176.300 -0.021 0.000 1.250 44 D CA -0.374 53.643 54.000 0.028 0.000 1.046 44 D CB 0.613 41.455 40.800 0.069 0.000 1.095 44 D HN 0.532 nan 8.370 nan 0.000 0.555 45 K N -0.929 119.455 120.400 -0.026 0.000 2.280 45 K HA -0.146 4.174 4.320 0.000 0.000 0.202 45 K C 0.043 176.583 176.600 -0.100 0.000 1.047 45 K CA 1.247 57.505 56.287 -0.050 0.000 0.942 45 K CB -0.120 32.357 32.500 -0.037 0.000 0.739 45 K HN 0.205 nan 8.250 nan 0.000 0.457 46 D N -0.088 120.215 120.400 -0.162 0.000 2.363 46 D HA 0.116 4.756 4.640 0.000 0.000 0.214 46 D C 0.797 176.860 176.300 -0.394 0.000 1.093 46 D CA 0.723 54.542 54.000 -0.302 0.000 0.837 46 D CB 1.017 41.555 40.800 -0.435 0.000 0.948 46 D HN 0.504 nan 8.370 nan 0.000 0.507 47 G N 0.609 109.259 108.800 -0.250 0.000 2.176 47 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 47 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 47 G C 0.177 174.943 174.900 -0.225 0.000 0.979 47 G CA -0.369 44.609 45.100 -0.203 0.000 0.641 47 G HN 0.406 nan 8.290 nan 0.000 0.530 48 Y N 2.273 122.439 120.300 -0.224 0.000 2.511 48 Y HA 0.357 4.907 4.550 0.000 0.000 0.332 48 Y C 1.679 177.569 175.900 -0.018 0.000 1.177 48 Y CA 0.296 58.229 58.100 -0.279 0.000 1.422 48 Y CB 0.740 39.117 38.460 -0.138 0.000 1.271 48 Y HN 0.298 nan 8.280 nan 0.000 0.550 49 T N 0.210 115.006 114.554 0.404 0.000 2.936 49 T HA 0.251 4.601 4.350 0.000 0.000 0.282 49 T C -2.099 172.739 174.700 0.230 0.000 1.003 49 T CA -2.345 59.934 62.100 0.298 0.000 1.005 49 T CB 1.659 70.710 68.868 0.305 0.000 1.097 49 T HN 0.246 nan 8.240 nan 0.000 0.532 50 P HA -0.077 nan 4.420 nan 0.000 0.216 50 P C 1.607 178.954 177.300 0.079 0.000 1.150 50 P CA 0.419 63.572 63.100 0.089 0.000 0.843 50 P CB -0.044 31.692 31.700 0.059 0.000 0.787 51 L N -1.340 119.928 121.223 0.074 0.000 2.056 51 L HA -0.167 4.173 4.340 0.000 0.000 0.207 51 L C 2.167 179.035 176.870 -0.004 0.000 1.078 51 L CA 2.001 56.850 54.840 0.016 0.000 0.749 51 L CB -1.385 40.659 42.059 -0.025 0.000 0.901 51 L HN 0.014 nan 8.230 nan 0.000 0.433 52 H N -0.940 118.148 119.070 0.030 0.000 2.319 52 H HA -0.179 4.377 4.556 0.000 0.000 0.297 52 H C 2.158 177.405 175.328 -0.135 0.000 1.097 52 H CA 2.482 58.517 56.048 -0.021 0.000 1.285 52 H CB -0.240 29.530 29.762 0.013 0.000 1.368 52 H HN 0.295 nan 8.280 nan 0.000 0.495 53 L N -0.573 120.654 121.223 0.008 0.000 2.072 53 L HA -0.081 4.259 4.340 0.000 0.000 0.205 53 L C 2.764 179.631 176.870 -0.005 0.000 1.079 53 L CA 0.766 55.566 54.840 -0.066 0.000 0.752 53 L CB -0.488 41.560 42.059 -0.019 0.000 0.906 53 L HN 0.328 nan 8.230 nan 0.000 0.436 54 A N 0.264 123.106 122.820 0.037 0.000 1.902 54 A HA -0.156 4.164 4.320 0.000 0.000 0.217 54 A C 2.531 180.084 177.584 -0.051 0.000 1.181 54 A CA 1.752 53.826 52.037 0.062 0.000 0.623 54 A CB -0.687 18.352 19.000 0.065 0.000 0.818 54 A HN 0.385 nan 8.150 nan 0.000 0.443 55 A N -0.492 122.303 122.820 -0.041 0.000 1.930 55 A HA -0.147 4.173 4.320 0.000 0.000 0.217 55 A C 2.260 179.841 177.584 -0.005 0.000 1.175 55 A CA 1.657 53.667 52.037 -0.044 0.000 0.627 55 A CB -0.482 18.506 19.000 -0.020 0.000 0.815 55 A HN 0.543 nan 8.150 nan 0.000 0.443 56 R N -0.504 119.995 120.500 -0.002 0.000 2.081 56 R HA -0.117 4.223 4.340 0.000 0.000 0.235 56 R C 1.472 177.803 176.300 0.053 0.000 1.131 56 R CA 1.550 57.679 56.100 0.049 0.000 0.960 56 R CB -0.098 30.179 30.300 -0.038 0.000 0.856 56 R HN 0.420 nan 8.270 nan 0.000 0.436 57 E N -1.056 119.054 120.200 -0.149 0.000 2.371 57 E HA 0.041 4.391 4.350 0.000 0.000 0.194 57 E C 0.945 177.107 176.600 -0.729 0.000 1.012 57 E CA 0.884 57.088 56.400 -0.326 0.000 0.860 57 E CB 0.660 30.144 29.700 -0.360 0.000 0.811 57 E HN 0.623 nan 8.360 nan 0.000 0.502 58 G N 1.884 110.119 108.800 -0.942 0.000 2.131 58 G HA2 -0.192 3.768 3.960 0.000 0.000 0.223 58 G HA3 -0.192 3.768 3.960 0.000 0.000 0.223 58 G C -0.127 174.404 174.900 -0.615 0.000 0.990 58 G CA -0.275 44.069 45.100 -1.261 0.000 0.671 58 G HN 0.268 nan 8.290 nan 0.000 0.521 59 H N 0.489 119.412 119.070 -0.245 0.000 3.092 59 H HA 0.310 4.867 4.556 0.000 0.000 0.263 59 H C 1.629 176.889 175.328 -0.115 0.000 1.611 59 H CA 0.196 56.160 56.048 -0.141 0.000 1.457 59 H CB 0.758 30.464 29.762 -0.094 0.000 1.731 59 H HN 0.299 nan 8.280 nan 0.000 0.532 60 L N 2.145 123.353 121.223 -0.024 0.000 2.046 60 L HA -0.133 4.207 4.340 0.000 0.000 0.208 60 L C 1.961 178.827 176.870 -0.007 0.000 1.077 60 L CA 1.701 56.521 54.840 -0.032 0.000 0.747 60 L CB 0.031 42.067 42.059 -0.039 0.000 0.896 60 L HN 0.304 nan 8.230 nan 0.000 0.432 61 E N 0.032 120.235 120.200 0.004 0.000 2.077 61 E HA -0.204 4.146 4.350 0.000 0.000 0.193 61 E C 2.349 178.948 176.600 -0.001 0.000 0.989 61 E CA 1.812 58.211 56.400 -0.001 0.000 0.800 61 E CB -0.349 29.349 29.700 -0.004 0.000 0.746 61 E HN 0.621 nan 8.360 nan 0.000 0.452 62 I N 0.398 120.973 120.570 0.008 0.000 2.252 62 I HA -0.217 3.953 4.170 0.000 0.000 0.245 62 I C 2.404 178.525 176.117 0.007 0.000 1.102 62 I CA 0.514 61.816 61.300 0.004 0.000 1.385 62 I CB -0.205 37.799 38.000 0.007 0.000 1.064 62 I HN -0.075 nan 8.210 nan 0.000 0.414 63 V N 0.920 120.838 119.914 0.008 0.000 2.282 63 V HA -0.325 3.795 4.120 0.000 0.000 0.249 63 V C 2.370 178.459 176.094 -0.008 0.000 1.057 63 V CA 2.095 64.392 62.300 -0.005 0.000 1.032 63 V CB -0.637 31.174 31.823 -0.019 0.000 0.645 63 V HN 0.451 nan 8.190 nan 0.000 0.447 64 E N -0.449 119.746 120.200 -0.008 0.000 2.077 64 E HA -0.178 4.172 4.350 0.000 0.000 0.193 64 E C 2.249 178.846 176.600 -0.006 0.000 0.989 64 E CA 1.479 57.874 56.400 -0.008 0.000 0.800 64 E CB -0.245 29.450 29.700 -0.008 0.000 0.746 64 E HN 0.435 nan 8.360 nan 0.000 0.452 65 V N 1.452 121.363 119.914 -0.005 0.000 2.287 65 V HA -0.279 3.842 4.120 0.000 0.000 0.248 65 V C 2.294 178.387 176.094 -0.001 0.000 1.053 65 V CA 1.602 63.900 62.300 -0.004 0.000 1.027 65 V CB -0.418 31.402 31.823 -0.005 0.000 0.646 65 V HN 0.269 nan 8.190 nan 0.000 0.447 66 L N -1.054 120.170 121.223 0.000 0.000 2.056 66 L HA -0.167 4.173 4.340 0.000 0.000 0.207 66 L C 2.387 179.258 176.870 0.002 0.000 1.078 66 L CA 1.356 56.199 54.840 0.004 0.000 0.749 66 L CB -0.497 41.566 42.059 0.007 0.000 0.901 66 L HN 0.292 nan 8.230 nan 0.000 0.433 67 L N -0.237 120.984 121.223 -0.002 0.000 2.017 67 L HA -0.214 4.126 4.340 0.000 0.000 0.208 67 L C 2.627 179.496 176.870 -0.002 0.000 1.073 67 L CA 1.374 56.211 54.840 -0.004 0.000 0.745 67 L CB -0.470 41.584 42.059 -0.008 0.000 0.894 67 L HN 0.240 nan 8.230 nan 0.000 0.432 68 K N 0.089 120.488 120.400 -0.002 0.000 2.283 68 K HA -0.062 4.259 4.320 0.000 0.000 0.202 68 K C 1.743 178.344 176.600 0.001 0.000 1.048 68 K CA 1.188 57.474 56.287 -0.001 0.000 0.948 68 K CB -0.156 32.343 32.500 -0.002 0.000 0.742 68 K HN 0.264 nan 8.250 nan 0.000 0.458 69 A N 0.790 123.611 122.820 0.003 0.000 2.278 69 A HA 0.262 4.583 4.320 0.000 0.000 0.212 69 A C 1.286 178.874 177.584 0.007 0.000 1.213 69 A CA 0.637 52.677 52.037 0.005 0.000 0.840 69 A CB -0.213 18.790 19.000 0.006 0.000 0.866 69 A HN 0.391 nan 8.150 nan 0.000 0.489 70 G N -1.593 107.211 108.800 0.006 0.000 2.132 70 G HA2 0.107 4.067 3.960 0.000 0.000 0.234 70 G HA3 0.107 4.067 3.960 0.000 0.000 0.234 70 G C 0.442 175.349 174.900 0.012 0.000 0.989 70 G CA 0.180 45.285 45.100 0.008 0.000 0.676 70 G HN 1.638 nan 8.290 nan 0.000 0.522 71 A N 0.121 122.948 122.820 0.012 0.000 2.565 71 A HA 0.404 4.724 4.320 0.000 0.000 0.237 71 A C 0.674 178.267 177.584 0.015 0.000 1.053 71 A CA 0.886 52.933 52.037 0.017 0.000 0.755 71 A CB 0.252 19.259 19.000 0.013 0.000 0.980 71 A HN 0.711 nan 8.150 nan 0.000 0.506 72 D N 2.547 122.962 120.400 0.025 0.000 2.349 72 D HA 0.057 4.697 4.640 0.000 0.000 0.266 72 D C 0.964 177.269 176.300 0.008 0.000 1.293 72 D CA 0.298 54.313 54.000 0.025 0.000 0.926 72 D CB 0.844 41.670 40.800 0.045 0.000 1.090 72 D HN 0.203 nan 8.370 nan 0.000 0.502 73 V N 4.509 124.421 119.914 -0.003 0.000 2.759 73 V HA -0.115 4.005 4.120 0.000 0.000 0.256 73 V C 0.903 176.981 176.094 -0.026 0.000 1.080 73 V CA 1.311 63.597 62.300 -0.024 0.000 1.101 73 V CB -0.294 31.519 31.823 -0.018 0.000 0.698 73 V HN 0.513 nan 8.190 nan 0.000 0.477 74 N N 0.725 119.429 118.700 0.007 0.000 2.275 74 N HA 0.315 5.055 4.740 0.000 0.000 0.236 74 N C 0.300 175.856 175.510 0.077 0.000 1.154 74 N CA 0.573 53.643 53.050 0.034 0.000 0.866 74 N CB 0.613 39.123 38.487 0.038 0.000 1.093 74 N HN 0.461 nan 8.380 nan 0.000 0.515 75 A N 1.037 123.904 122.820 0.078 0.000 2.546 75 A HA 0.074 4.394 4.320 0.000 0.000 0.243 75 A C 0.429 178.206 177.584 0.321 0.000 1.063 75 A CA 0.470 52.615 52.037 0.181 0.000 0.757 75 A CB 0.261 19.394 19.000 0.222 0.000 0.991 75 A HN 0.134 nan 8.150 nan 0.000 0.503 76 K N 1.663 122.226 120.400 0.272 0.000 2.182 76 K HA 0.347 4.667 4.320 0.000 0.000 0.262 76 K C -0.398 176.292 176.600 0.150 0.000 0.957 76 K CA -0.751 55.694 56.287 0.264 0.000 0.842 76 K CB 1.274 33.867 32.500 0.155 0.000 1.099 76 K HN 0.881 nan 8.250 nan 0.000 0.438 77 D N 1.664 122.094 120.400 0.049 0.000 2.440 77 D HA -0.034 4.606 4.640 0.000 0.000 0.269 77 D C 0.863 177.079 176.300 -0.140 0.000 1.249 77 D CA -0.317 53.558 54.000 -0.208 0.000 1.055 77 D CB 0.472 40.965 40.800 -0.511 0.000 1.104 77 D HN 0.514 nan 8.370 nan 0.000 0.561 78 K N -1.022 119.242 120.400 -0.225 0.000 2.211 78 K HA -0.153 4.167 4.320 0.000 0.000 0.204 78 K C -0.009 176.527 176.600 -0.107 0.000 1.047 78 K CA 1.375 57.571 56.287 -0.151 0.000 0.935 78 K CB -0.177 32.216 32.500 -0.179 0.000 0.728 78 K HN 0.240 nan 8.250 nan 0.000 0.452 79 D N -0.119 120.208 120.400 -0.122 0.000 2.402 79 D HA 0.122 4.762 4.640 0.000 0.000 0.216 79 D C 0.681 177.022 176.300 0.068 0.000 1.128 79 D CA 0.625 54.590 54.000 -0.059 0.000 0.833 79 D CB 1.037 41.747 40.800 -0.150 0.000 0.971 79 D HN 0.507 nan 8.370 nan 0.000 0.503 80 G N 0.827 109.674 108.800 0.079 0.000 2.176 80 G HA2 -0.301 3.659 3.960 0.000 0.000 0.253 80 G HA3 -0.301 3.659 3.960 0.000 0.000 0.253 80 G C 0.098 175.090 174.900 0.154 0.000 0.979 80 G CA -0.371 44.798 45.100 0.115 0.000 0.641 80 G HN 0.405 nan 8.290 nan 0.000 0.530 81 Y N 2.227 122.491 120.300 -0.060 0.000 2.442 81 Y HA 0.398 4.949 4.550 0.000 0.000 0.330 81 Y C 1.626 177.742 175.900 0.360 0.000 1.129 81 Y CA 0.347 58.426 58.100 -0.035 0.000 1.365 81 Y CB 0.886 39.398 38.460 0.086 0.000 1.233 81 Y HN 0.293 nan 8.280 nan 0.000 0.529 82 T N 0.580 115.492 114.554 0.597 0.000 2.936 82 T HA 0.265 4.615 4.350 0.000 0.000 0.282 82 T C -2.127 172.704 174.700 0.218 0.000 1.003 82 T CA -2.363 59.975 62.100 0.398 0.000 1.005 82 T CB 1.719 70.737 68.868 0.250 0.000 1.097 82 T HN 0.264 nan 8.240 nan 0.000 0.532 83 P HA -0.049 nan 4.420 nan 0.000 0.218 83 P C 1.603 178.907 177.300 0.006 0.000 1.148 83 P CA 0.311 63.330 63.100 -0.135 0.000 0.822 83 P CB -0.041 31.509 31.700 -0.251 0.000 0.784 84 L N -1.209 120.006 121.223 -0.014 0.000 2.083 84 L HA -0.171 4.169 4.340 0.000 0.000 0.209 84 L C 2.127 178.972 176.870 -0.043 0.000 1.083 84 L CA 1.992 56.805 54.840 -0.045 0.000 0.752 84 L CB -1.359 40.641 42.059 -0.098 0.000 0.899 84 L HN 0.021 nan 8.230 nan 0.000 0.433 85 H N -0.976 118.082 119.070 -0.020 0.000 2.319 85 H HA -0.177 4.379 4.556 0.000 0.000 0.297 85 H C 2.182 177.508 175.328 -0.004 0.000 1.097 85 H CA 2.431 58.427 56.048 -0.086 0.000 1.285 85 H CB -0.198 29.384 29.762 -0.301 0.000 1.368 85 H HN 0.301 nan 8.280 nan 0.000 0.495 86 L N -0.486 120.875 121.223 0.229 0.000 2.056 86 L HA -0.126 4.214 4.340 0.000 0.000 0.207 86 L C 2.768 179.706 176.870 0.112 0.000 1.078 86 L CA 0.830 55.794 54.840 0.207 0.000 0.749 86 L CB -0.482 41.705 42.059 0.212 0.000 0.901 86 L HN 0.340 nan 8.230 nan 0.000 0.433 87 A N 0.050 122.920 122.820 0.084 0.000 1.902 87 A HA -0.151 4.169 4.320 0.000 0.000 0.217 87 A C 2.501 180.072 177.584 -0.022 0.000 1.181 87 A CA 1.733 53.811 52.037 0.068 0.000 0.623 87 A CB -0.655 18.375 19.000 0.050 0.000 0.818 87 A HN 0.400 nan 8.150 nan 0.000 0.443 88 A N -0.483 122.330 122.820 -0.011 0.000 1.930 88 A HA -0.112 4.208 4.320 0.000 0.000 0.217 88 A C 2.254 179.852 177.584 0.023 0.000 1.175 88 A CA 1.563 53.587 52.037 -0.021 0.000 0.627 88 A CB -0.463 18.529 19.000 -0.013 0.000 0.815 88 A HN 0.543 nan 8.150 nan 0.000 0.443 89 R N -0.445 120.091 120.500 0.059 0.000 2.075 89 R HA -0.118 4.222 4.340 0.000 0.000 0.232 89 R C 1.552 177.908 176.300 0.094 0.000 1.126 89 R CA 1.551 57.722 56.100 0.117 0.000 0.963 89 R CB -0.143 30.231 30.300 0.124 0.000 0.858 89 R HN 0.387 nan 8.270 nan 0.000 0.435 90 E N -0.797 119.353 120.200 -0.084 0.000 2.358 90 E HA 0.005 4.355 4.350 0.000 0.000 0.195 90 E C 0.946 177.153 176.600 -0.656 0.000 1.010 90 E CA 0.958 57.196 56.400 -0.270 0.000 0.856 90 E CB 0.386 29.901 29.700 -0.308 0.000 0.795 90 E HN 0.652 nan 8.360 nan 0.000 0.504 91 G N 1.830 110.133 108.800 -0.830 0.000 2.130 91 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 91 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 91 G C -0.168 174.370 174.900 -0.603 0.000 0.999 91 G CA -0.224 44.172 45.100 -1.173 0.000 0.686 91 G HN 0.267 nan 8.290 nan 0.000 0.515 92 H N 0.394 119.319 119.070 -0.242 0.000 3.118 92 H HA 0.311 4.868 4.556 0.000 0.000 0.266 92 H C 1.576 176.831 175.328 -0.121 0.000 1.465 92 H CA 0.107 56.063 56.048 -0.153 0.000 1.460 92 H CB 0.926 30.616 29.762 -0.121 0.000 1.661 92 H HN 0.274 nan 8.280 nan 0.000 0.516 93 L N 2.980 124.191 121.223 -0.020 0.000 1.994 93 L HA -0.159 4.182 4.340 0.000 0.000 0.208 93 L C 1.741 178.606 176.870 -0.008 0.000 1.071 93 L CA 1.794 56.617 54.840 -0.028 0.000 0.745 93 L CB -0.057 41.983 42.059 -0.033 0.000 0.892 93 L HN 0.329 nan 8.230 nan 0.000 0.431 94 E N -0.051 120.149 120.200 0.000 0.000 2.085 94 E HA -0.219 4.131 4.350 0.000 0.000 0.194 94 E C 2.178 178.773 176.600 -0.009 0.000 0.994 94 E CA 1.975 58.371 56.400 -0.006 0.000 0.801 94 E CB -0.428 29.267 29.700 -0.008 0.000 0.743 94 E HN 0.574 nan 8.360 nan 0.000 0.453 95 I N -0.091 120.477 120.570 -0.003 0.000 2.179 95 I HA -0.259 3.912 4.170 0.000 0.000 0.242 95 I C 2.108 178.219 176.117 -0.009 0.000 1.088 95 I CA 0.696 61.989 61.300 -0.011 0.000 1.357 95 I CB -0.245 37.746 38.000 -0.015 0.000 1.051 95 I HN 0.004 nan 8.210 nan 0.000 0.409 96 V N 0.875 120.787 119.914 -0.004 0.000 2.282 96 V HA -0.329 3.791 4.120 0.000 0.000 0.249 96 V C 2.376 178.458 176.094 -0.020 0.000 1.057 96 V CA 2.116 64.406 62.300 -0.017 0.000 1.032 96 V CB -0.661 31.148 31.823 -0.024 0.000 0.645 96 V HN 0.466 nan 8.190 nan 0.000 0.447 97 E N -0.534 119.657 120.200 -0.016 0.000 2.077 97 E HA -0.176 4.174 4.350 0.000 0.000 0.193 97 E C 2.263 178.853 176.600 -0.015 0.000 0.989 97 E CA 1.449 57.840 56.400 -0.015 0.000 0.800 97 E CB -0.245 29.447 29.700 -0.013 0.000 0.746 97 E HN 0.436 nan 8.360 nan 0.000 0.452 98 V N 1.506 121.411 119.914 -0.015 0.000 2.343 98 V HA -0.254 3.866 4.120 0.000 0.000 0.247 98 V C 2.300 178.383 176.094 -0.018 0.000 1.051 98 V CA 1.442 63.733 62.300 -0.015 0.000 1.036 98 V CB -0.383 31.431 31.823 -0.016 0.000 0.654 98 V HN 0.255 nan 8.190 nan 0.000 0.451 99 L N -0.879 120.331 121.223 -0.021 0.000 1.989 99 L HA -0.234 4.106 4.340 0.000 0.000 0.211 99 L C 2.425 179.280 176.870 -0.024 0.000 1.071 99 L CA 1.689 56.514 54.840 -0.026 0.000 0.749 99 L CB -0.609 41.430 42.059 -0.032 0.000 0.890 99 L HN 0.292 nan 8.230 nan 0.000 0.431 100 L N -0.304 120.905 121.223 -0.024 0.000 2.012 100 L HA -0.277 4.063 4.340 0.000 0.000 0.210 100 L C 2.740 179.600 176.870 -0.016 0.000 1.073 100 L CA 1.488 56.315 54.840 -0.022 0.000 0.748 100 L CB -0.569 41.477 42.059 -0.022 0.000 0.891 100 L HN 0.263 nan 8.230 nan 0.000 0.431 101 K N 0.263 120.654 120.400 -0.014 0.000 2.103 101 K HA -0.194 4.126 4.320 0.000 0.000 0.207 101 K C 1.783 178.377 176.600 -0.010 0.000 1.048 101 K CA 1.460 57.740 56.287 -0.011 0.000 0.930 101 K CB -0.073 32.421 32.500 -0.010 0.000 0.716 101 K HN 0.324 nan 8.250 nan 0.000 0.444 102 A N -0.221 122.592 122.820 -0.012 0.000 2.238 102 A HA 0.186 4.506 4.320 0.000 0.000 0.208 102 A C 1.072 178.651 177.584 -0.009 0.000 1.177 102 A CA 0.855 52.886 52.037 -0.010 0.000 0.804 102 A CB -0.177 18.816 19.000 -0.012 0.000 0.823 102 A HN 0.531 nan 8.150 nan 0.000 0.482 103 G N -2.076 106.717 108.800 -0.010 0.000 2.138 103 G HA2 0.161 4.122 3.960 0.000 0.000 0.193 103 G HA3 0.161 4.122 3.960 0.000 0.000 0.193 103 G C 0.375 175.268 174.900 -0.011 0.000 0.998 103 G CA 0.039 45.133 45.100 -0.008 0.000 0.668 103 G HN 1.560 nan 8.290 nan 0.000 0.516 104 A N 0.241 123.051 122.820 -0.017 0.000 2.540 104 A HA 0.427 4.747 4.320 0.000 0.000 0.239 104 A C 0.569 178.139 177.584 -0.023 0.000 1.061 104 A CA 0.899 52.922 52.037 -0.023 0.000 0.758 104 A CB 0.273 19.252 19.000 -0.035 0.000 0.991 104 A HN 0.647 nan 8.150 nan 0.000 0.502 105 D N 2.665 123.053 120.400 -0.018 0.000 2.359 105 D HA 0.098 4.738 4.640 0.000 0.000 0.250 105 D C 0.931 177.205 176.300 -0.043 0.000 1.264 105 D CA 0.132 54.122 54.000 -0.017 0.000 0.911 105 D CB 0.847 41.649 40.800 0.004 0.000 1.056 105 D HN 0.184 nan 8.370 nan 0.000 0.499 106 V N 4.486 124.375 119.914 -0.041 0.000 2.720 106 V HA -0.118 4.002 4.120 0.000 0.000 0.256 106 V C 0.868 176.925 176.094 -0.062 0.000 1.082 106 V CA 1.363 63.628 62.300 -0.058 0.000 1.101 106 V CB -0.308 31.492 31.823 -0.039 0.000 0.693 106 V HN 0.529 nan 8.190 nan 0.000 0.479 107 N N 0.573 119.253 118.700 -0.034 0.000 2.275 107 N HA 0.307 5.047 4.740 0.000 0.000 0.236 107 N C 0.303 175.822 175.510 0.014 0.000 1.154 107 N CA 0.569 53.614 53.050 -0.008 0.000 0.866 107 N CB 0.716 39.208 38.487 0.007 0.000 1.093 107 N HN 0.457 nan 8.380 nan 0.000 0.515 108 A N 1.154 123.968 122.820 -0.010 0.000 2.546 108 A HA 0.080 4.400 4.320 0.000 0.000 0.243 108 A C 0.422 178.107 177.584 0.169 0.000 1.063 108 A CA 0.495 52.572 52.037 0.068 0.000 0.757 108 A CB 0.296 19.337 19.000 0.069 0.000 0.991 108 A HN 0.112 nan 8.150 nan 0.000 0.503 109 K N 1.815 122.329 120.400 0.190 0.000 2.182 109 K HA 0.333 4.653 4.320 0.000 0.000 0.262 109 K C -0.482 176.211 176.600 0.156 0.000 0.957 109 K CA -0.791 55.611 56.287 0.192 0.000 0.842 109 K CB 1.388 33.942 32.500 0.089 0.000 1.099 109 K HN 0.890 nan 8.250 nan 0.000 0.438 110 D N 1.719 122.161 120.400 0.070 0.000 2.425 110 D HA -0.037 4.603 4.640 0.000 0.000 0.274 110 D C 0.837 177.166 176.300 0.049 0.000 1.242 110 D CA -0.232 53.766 54.000 -0.003 0.000 1.060 110 D CB 0.449 41.201 40.800 -0.079 0.000 1.112 110 D HN 0.511 nan 8.370 nan 0.000 0.561 111 K N -1.212 119.229 120.400 0.069 0.000 2.283 111 K HA -0.103 4.217 4.320 0.000 0.000 0.202 111 K C 0.011 176.606 176.600 -0.008 0.000 1.048 111 K CA 1.102 57.406 56.287 0.028 0.000 0.948 111 K CB -0.113 32.402 32.500 0.024 0.000 0.742 111 K HN 0.175 nan 8.250 nan 0.000 0.458 112 D N 0.218 120.629 120.400 0.018 0.000 2.402 112 D HA 0.120 4.760 4.640 0.000 0.000 0.216 112 D C 0.719 176.823 176.300 -0.328 0.000 1.128 112 D CA 0.618 54.553 54.000 -0.108 0.000 0.833 112 D CB 0.938 41.778 40.800 0.066 0.000 0.971 112 D HN 0.484 nan 8.370 nan 0.000 0.503 113 G N 0.684 109.369 108.800 -0.191 0.000 2.159 113 G HA2 -0.319 3.641 3.960 0.000 0.000 0.256 113 G HA3 -0.319 3.641 3.960 0.000 0.000 0.256 113 G C 0.034 174.747 174.900 -0.311 0.000 0.977 113 G CA -0.233 44.731 45.100 -0.227 0.000 0.652 113 G HN 0.357 nan 8.290 nan 0.000 0.531 114 Y N 2.041 122.240 120.300 -0.169 0.000 2.442 114 Y HA 0.435 4.985 4.550 0.000 0.000 0.330 114 Y C 1.541 177.517 175.900 0.126 0.000 1.129 114 Y CA 0.590 58.565 58.100 -0.208 0.000 1.365 114 Y CB 0.874 39.266 38.460 -0.112 0.000 1.233 114 Y HN 0.291 nan 8.280 nan 0.000 0.529 115 T N 0.294 115.133 114.554 0.475 0.000 2.936 115 T HA 0.313 4.663 4.350 0.000 0.000 0.282 115 T C -2.141 172.660 174.700 0.170 0.000 1.003 115 T CA -2.480 59.819 62.100 0.330 0.000 1.005 115 T CB 1.826 70.861 68.868 0.277 0.000 1.097 115 T HN 0.225 nan 8.240 nan 0.000 0.532 116 P HA -0.049 nan 4.420 nan 0.000 0.218 116 P C 1.602 178.907 177.300 0.008 0.000 1.148 116 P CA 0.332 63.349 63.100 -0.139 0.000 0.822 116 P CB -0.031 31.526 31.700 -0.238 0.000 0.784 117 L N -1.288 119.944 121.223 0.015 0.000 2.083 117 L HA -0.174 4.166 4.340 0.000 0.000 0.209 117 L C 2.166 179.055 176.870 0.032 0.000 1.083 117 L CA 2.009 56.849 54.840 -0.000 0.000 0.752 117 L CB -1.332 40.698 42.059 -0.050 0.000 0.899 117 L HN 0.021 nan 8.230 nan 0.000 0.433 118 H N -1.038 118.094 119.070 0.103 0.000 2.319 118 H HA -0.172 4.384 4.556 0.000 0.000 0.299 118 H C 2.183 177.590 175.328 0.133 0.000 1.092 118 H CA 2.408 58.554 56.048 0.164 0.000 1.302 118 H CB -0.203 29.738 29.762 0.298 0.000 1.373 118 H HN 0.281 nan 8.280 nan 0.000 0.497 119 L N -0.467 120.903 121.223 0.245 0.000 2.056 119 L HA -0.120 4.220 4.340 0.000 0.000 0.207 119 L C 2.770 179.700 176.870 0.101 0.000 1.078 119 L CA 0.793 55.717 54.840 0.141 0.000 0.749 119 L CB -0.549 41.575 42.059 0.108 0.000 0.901 119 L HN 0.345 nan 8.230 nan 0.000 0.433 120 A N 0.250 123.125 122.820 0.092 0.000 1.902 120 A HA -0.178 4.143 4.320 0.000 0.000 0.217 120 A C 2.534 180.117 177.584 -0.002 0.000 1.181 120 A CA 1.825 53.910 52.037 0.080 0.000 0.623 120 A CB -0.652 18.385 19.000 0.062 0.000 0.818 120 A HN 0.402 nan 8.150 nan 0.000 0.443 121 A N -0.468 122.365 122.820 0.023 0.000 1.873 121 A HA -0.146 4.174 4.320 0.000 0.000 0.215 121 A C 2.269 179.884 177.584 0.053 0.000 1.186 121 A CA 1.663 53.710 52.037 0.017 0.000 0.616 121 A CB -0.523 18.503 19.000 0.044 0.000 0.823 121 A HN 0.539 nan 8.150 nan 0.000 0.442 122 R N -0.521 120.037 120.500 0.096 0.000 2.091 122 R HA -0.150 4.190 4.340 0.000 0.000 0.238 122 R C 1.657 178.014 176.300 0.095 0.000 1.136 122 R CA 1.708 57.889 56.100 0.136 0.000 0.959 122 R CB -0.145 30.226 30.300 0.120 0.000 0.856 122 R HN 0.441 nan 8.270 nan 0.000 0.437 123 E N -1.165 118.978 120.200 -0.095 0.000 2.299 123 E HA 0.019 4.369 4.350 0.000 0.000 0.193 123 E C 1.009 177.192 176.600 -0.695 0.000 0.998 123 E CA 0.984 57.215 56.400 -0.282 0.000 0.851 123 E CB 0.509 30.035 29.700 -0.290 0.000 0.795 123 E HN 0.643 nan 8.360 nan 0.000 0.492 124 G N 1.667 109.944 108.800 -0.871 0.000 2.138 124 G HA2 -0.175 3.786 3.960 0.000 0.000 0.193 124 G HA3 -0.175 3.786 3.960 0.000 0.000 0.193 124 G C -0.179 174.379 174.900 -0.570 0.000 0.998 124 G CA -0.335 44.112 45.100 -1.088 0.000 0.668 124 G HN 0.238 nan 8.290 nan 0.000 0.516 125 H N 0.631 119.571 119.070 -0.216 0.000 3.014 125 H HA 0.322 4.878 4.556 0.000 0.000 0.266 125 H C 1.571 176.842 175.328 -0.096 0.000 1.455 125 H CA 0.100 56.069 56.048 -0.132 0.000 1.402 125 H CB 1.008 30.707 29.762 -0.106 0.000 1.626 125 H HN 0.274 nan 8.280 nan 0.000 0.520 126 L N 2.984 124.210 121.223 0.005 0.000 2.017 126 L HA -0.141 4.199 4.340 0.000 0.000 0.208 126 L C 1.671 178.548 176.870 0.013 0.000 1.073 126 L CA 1.790 56.629 54.840 -0.002 0.000 0.745 126 L CB -0.047 42.007 42.059 -0.008 0.000 0.894 126 L HN 0.313 nan 8.230 nan 0.000 0.432 127 E N -0.062 120.149 120.200 0.017 0.000 2.110 127 E HA -0.188 4.162 4.350 0.000 0.000 0.193 127 E C 2.198 178.800 176.600 0.003 0.000 0.988 127 E CA 1.843 58.248 56.400 0.007 0.000 0.804 127 E CB -0.376 29.325 29.700 0.002 0.000 0.745 127 E HN 0.576 nan 8.360 nan 0.000 0.458 128 I N -0.074 120.501 120.570 0.009 0.000 2.252 128 I HA -0.233 3.937 4.170 0.000 0.000 0.245 128 I C 2.047 178.167 176.117 0.004 0.000 1.102 128 I CA 0.572 61.871 61.300 -0.001 0.000 1.385 128 I CB -0.163 37.832 38.000 -0.008 0.000 1.064 128 I HN 0.005 nan 8.210 nan 0.000 0.414 129 V N 0.882 120.804 119.914 0.015 0.000 2.282 129 V HA -0.334 3.786 4.120 0.000 0.000 0.249 129 V C 2.350 178.446 176.094 0.003 0.000 1.057 129 V CA 2.120 64.424 62.300 0.008 0.000 1.032 129 V CB -0.606 31.222 31.823 0.009 0.000 0.645 129 V HN 0.451 nan 8.190 nan 0.000 0.447 130 E N -0.590 119.612 120.200 0.004 0.000 2.106 130 E HA -0.161 4.189 4.350 0.000 0.000 0.192 130 E C 2.214 178.812 176.600 -0.003 0.000 0.984 130 E CA 1.323 57.724 56.400 0.002 0.000 0.806 130 E CB -0.168 29.534 29.700 0.003 0.000 0.750 130 E HN 0.440 nan 8.360 nan 0.000 0.458 131 V N 1.283 121.194 119.914 -0.005 0.000 2.295 131 V HA -0.262 3.858 4.120 0.000 0.000 0.246 131 V C 2.237 178.324 176.094 -0.013 0.000 1.049 131 V CA 1.493 63.787 62.300 -0.010 0.000 1.024 131 V CB -0.380 31.436 31.823 -0.012 0.000 0.648 131 V HN 0.285 nan 8.190 nan 0.000 0.447 132 L N -0.885 120.330 121.223 -0.014 0.000 2.046 132 L HA -0.182 4.158 4.340 0.000 0.000 0.208 132 L C 2.410 179.270 176.870 -0.017 0.000 1.077 132 L CA 1.423 56.251 54.840 -0.020 0.000 0.747 132 L CB -0.564 41.482 42.059 -0.023 0.000 0.896 132 L HN 0.301 nan 8.230 nan 0.000 0.432 133 L N -0.258 120.958 121.223 -0.011 0.000 2.012 133 L HA -0.246 4.094 4.340 0.000 0.000 0.210 133 L C 2.683 179.547 176.870 -0.010 0.000 1.073 133 L CA 1.485 56.319 54.840 -0.010 0.000 0.748 133 L CB -0.569 41.487 42.059 -0.005 0.000 0.891 133 L HN 0.220 nan 8.230 nan 0.000 0.431 134 K N 0.109 120.504 120.400 -0.009 0.000 2.152 134 K HA -0.149 4.171 4.320 0.000 0.000 0.206 134 K C 1.906 178.500 176.600 -0.010 0.000 1.048 134 K CA 1.421 57.703 56.287 -0.008 0.000 0.933 134 K CB -0.251 32.245 32.500 -0.007 0.000 0.721 134 K HN 0.310 nan 8.250 nan 0.000 0.447 135 A N 0.357 123.169 122.820 -0.012 0.000 2.238 135 A HA 0.191 4.511 4.320 0.000 0.000 0.208 135 A C 1.208 178.784 177.584 -0.014 0.000 1.177 135 A CA 0.817 52.846 52.037 -0.014 0.000 0.804 135 A CB -0.142 18.847 19.000 -0.018 0.000 0.823 135 A HN 0.420 nan 8.150 nan 0.000 0.482 136 G N -1.913 106.879 108.800 -0.013 0.000 2.131 136 G HA2 0.174 4.134 3.960 0.000 0.000 0.201 136 G HA3 0.174 4.134 3.960 0.000 0.000 0.201 136 G C 0.309 175.201 174.900 -0.013 0.000 1.000 136 G CA 0.051 45.144 45.100 -0.011 0.000 0.680 136 G HN 1.519 nan 8.290 nan 0.000 0.514 137 A N 0.119 122.929 122.820 -0.016 0.000 2.511 137 A HA 0.467 4.787 4.320 0.000 0.000 0.242 137 A C 0.467 178.041 177.584 -0.017 0.000 1.069 137 A CA 0.762 52.787 52.037 -0.019 0.000 0.763 137 A CB 0.367 19.352 19.000 -0.024 0.000 1.001 137 A HN 0.549 nan 8.150 nan 0.000 0.498 138 D N 2.239 122.631 120.400 -0.013 0.000 2.339 138 D HA 0.224 4.864 4.640 0.000 0.000 0.241 138 D C 1.255 177.539 176.300 -0.027 0.000 1.183 138 D CA 0.151 54.144 54.000 -0.012 0.000 0.859 138 D CB 0.979 41.781 40.800 0.003 0.000 1.067 138 D HN 0.383 nan 8.370 nan 0.000 0.484 139 V N 2.002 121.899 119.914 -0.028 0.000 3.141 139 V HA -0.013 4.107 4.120 0.000 0.000 0.265 139 V C 0.999 177.075 176.094 -0.030 0.000 1.126 139 V CA 0.888 63.167 62.300 -0.034 0.000 1.141 139 V CB -0.415 31.394 31.823 -0.023 0.000 0.743 139 V HN 0.395 nan 8.190 nan 0.000 0.492 140 N N 1.189 119.880 118.700 -0.016 0.000 2.280 140 N HA 0.344 5.084 4.740 0.000 0.000 0.192 140 N C 0.868 176.397 175.510 0.031 0.000 1.109 140 N CA 0.739 53.791 53.050 0.002 0.000 0.855 140 N CB 0.543 39.028 38.487 -0.003 0.000 0.974 140 N HN 0.630 nan 8.380 nan 0.000 0.482 141 A N 1.155 123.997 122.820 0.037 0.000 2.546 141 A HA 0.063 4.383 4.320 0.000 0.000 0.243 141 A C 0.281 177.994 177.584 0.214 0.000 1.063 141 A CA 0.314 52.420 52.037 0.116 0.000 0.757 141 A CB 0.151 19.247 19.000 0.161 0.000 0.991 141 A HN 0.218 nan 8.150 nan 0.000 0.503 142 Q N 1.314 121.208 119.800 0.157 0.000 2.282 142 Q HA 0.385 4.725 4.340 0.000 0.000 0.260 142 Q C -0.563 175.419 176.000 -0.030 0.000 0.964 142 Q CA -0.894 54.988 55.803 0.131 0.000 0.880 142 Q CB 1.730 30.505 28.738 0.061 0.000 1.286 142 Q HN 0.897 nan 8.270 nan 0.000 0.445 143 D N 0.831 121.117 120.400 -0.191 0.000 2.425 143 D HA -0.035 4.605 4.640 0.000 0.000 0.274 143 D C 0.653 176.724 176.300 -0.381 0.000 1.242 143 D CA -0.384 53.298 54.000 -0.530 0.000 1.060 143 D CB 0.461 40.639 40.800 -1.037 0.000 1.112 143 D HN 0.544 nan 8.370 nan 0.000 0.561 144 K N -1.068 118.992 120.400 -0.566 0.000 2.555 144 K HA 0.018 4.338 4.320 0.000 0.000 0.193 144 K C 0.654 176.934 176.600 -0.533 0.000 1.032 144 K CA 0.702 56.672 56.287 -0.528 0.000 1.004 144 K CB -0.465 31.663 32.500 -0.620 0.000 0.804 144 K HN 0.372 nan 8.250 nan 0.000 0.496 145 F N 0.511 120.395 119.950 -0.110 0.000 2.653 145 F HA 0.324 4.851 4.527 0.000 0.000 0.304 145 F C 1.193 176.980 175.800 -0.022 0.000 1.092 145 F CA -0.069 57.905 58.000 -0.043 0.000 1.279 145 F CB 1.194 40.185 39.000 -0.014 0.000 1.044 145 F HN 0.253 nan 8.300 nan 0.000 0.564 146 G N 0.732 109.578 108.800 0.077 0.000 2.143 146 G HA2 -0.259 3.702 3.960 0.000 0.000 0.248 146 G HA3 -0.259 3.702 3.960 0.000 0.000 0.248 146 G C 0.120 175.089 174.900 0.115 0.000 0.991 146 G CA -0.287 44.858 45.100 0.075 0.000 0.689 146 G HN 0.134 nan 8.290 nan 0.000 0.522 147 K N 1.570 122.059 120.400 0.149 0.000 2.201 147 K HA 0.500 4.820 4.320 0.000 0.000 0.278 147 K C 0.949 177.728 176.600 0.299 0.000 1.027 147 K CA 0.282 56.691 56.287 0.203 0.000 0.909 147 K CB 1.361 34.000 32.500 0.232 0.000 1.062 147 K HN 0.486 nan 8.250 nan 0.000 0.465 148 T N -0.664 114.038 114.554 0.247 0.000 2.881 148 T HA 0.253 4.603 4.350 0.000 0.000 0.278 148 T C -1.814 172.936 174.700 0.083 0.000 0.982 148 T CA -1.870 60.336 62.100 0.178 0.000 0.989 148 T CB 1.177 70.123 68.868 0.130 0.000 1.058 148 T HN 0.104 nan 8.240 nan 0.000 0.529 149 P HA -0.072 nan 4.420 nan 0.000 0.216 149 P C 1.262 178.599 177.300 0.062 0.000 1.153 149 P CA 0.799 63.819 63.100 -0.135 0.000 0.858 149 P CB -0.167 31.411 31.700 -0.204 0.000 0.789 150 F N 1.159 121.091 119.950 -0.029 0.000 2.065 150 F HA -0.245 4.282 4.527 0.000 0.000 0.298 150 F C 1.706 177.525 175.800 0.032 0.000 1.112 150 F CA 1.823 59.826 58.000 0.005 0.000 1.212 150 F CB -0.807 38.193 39.000 -0.001 0.000 0.975 150 F HN -0.156 nan 8.300 nan 0.000 0.476 151 D N 0.722 121.199 120.400 0.128 0.000 2.116 151 D HA -0.215 4.425 4.640 0.000 0.000 0.193 151 D C 2.474 178.763 176.300 -0.018 0.000 0.998 151 D CA 1.756 55.778 54.000 0.036 0.000 0.836 151 D CB -0.637 40.254 40.800 0.151 0.000 0.951 151 D HN 0.355 nan 8.370 nan 0.000 0.449 152 L N 0.468 121.733 121.223 0.070 0.000 2.093 152 L HA -0.112 4.228 4.340 0.000 0.000 0.208 152 L C 2.530 179.413 176.870 0.021 0.000 1.085 152 L CA 0.895 55.792 54.840 0.095 0.000 0.755 152 L CB -0.437 41.752 42.059 0.217 0.000 0.904 152 L HN -0.014 nan 8.230 nan 0.000 0.435 153 A N 0.561 123.364 122.820 -0.028 0.000 1.877 153 A HA -0.201 4.119 4.320 0.000 0.000 0.216 153 A C 2.204 179.689 177.584 -0.165 0.000 1.186 153 A CA 1.491 53.505 52.037 -0.038 0.000 0.620 153 A CB -0.628 18.326 19.000 -0.077 0.000 0.822 153 A HN 0.307 nan 8.150 nan 0.000 0.443 154 I N -0.985 119.406 120.570 -0.299 0.000 2.208 154 I HA -0.277 3.893 4.170 0.000 0.000 0.245 154 I C 2.719 178.721 176.117 -0.190 0.000 1.097 154 I CA 1.482 62.609 61.300 -0.288 0.000 1.363 154 I CB -0.243 37.532 38.000 -0.376 0.000 1.051 154 I HN 0.282 nan 8.210 nan 0.000 0.413 155 R N 0.398 120.811 120.500 -0.144 0.000 2.189 155 R HA -0.112 4.228 4.340 0.000 0.000 0.223 155 R C 1.459 177.673 176.300 -0.143 0.000 1.092 155 R CA 0.843 56.878 56.100 -0.109 0.000 0.989 155 R CB 0.019 30.285 30.300 -0.057 0.000 0.876 155 R HN 0.366 nan 8.270 nan 0.000 0.457 156 E N -1.108 118.962 120.200 -0.216 0.000 2.481 156 E HA 0.130 4.480 4.350 0.000 0.000 0.198 156 E C 0.943 177.179 176.600 -0.606 0.000 1.027 156 E CA 0.599 56.770 56.400 -0.381 0.000 0.900 156 E CB 0.985 30.435 29.700 -0.417 0.000 0.993 156 E HN 0.372 nan 8.360 nan 0.000 0.482 157 G N 2.433 110.984 108.800 -0.413 0.000 2.147 157 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 157 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 157 G C -0.115 174.610 174.900 -0.292 0.000 1.005 157 G CA -0.095 44.821 45.100 -0.307 0.000 0.713 157 G HN 0.318 nan 8.290 nan 0.000 0.515 158 H N 0.790 119.811 119.070 -0.082 0.000 2.923 158 H HA 0.257 4.813 4.556 0.000 0.000 0.251 158 H C 1.469 176.751 175.328 -0.075 0.000 1.741 158 H CA 0.145 56.148 56.048 -0.074 0.000 1.387 158 H CB 0.262 29.978 29.762 -0.077 0.000 1.740 158 H HN 0.577 nan 8.280 nan 0.000 0.544 159 E N 1.215 121.428 120.200 0.022 0.000 2.085 159 E HA -0.168 4.182 4.350 0.000 0.000 0.194 159 E C 0.786 177.401 176.600 0.026 0.000 0.994 159 E CA 1.257 57.657 56.400 -0.000 0.000 0.801 159 E CB 0.323 30.022 29.700 -0.001 0.000 0.743 159 E HN 0.529 nan 8.360 nan 0.000 0.453 160 D N 0.555 120.977 120.400 0.037 0.000 2.117 160 D HA -0.137 4.503 4.640 0.000 0.000 0.197 160 D C 1.918 178.242 176.300 0.040 0.000 0.987 160 D CA 0.873 54.894 54.000 0.034 0.000 0.829 160 D CB -0.145 40.670 40.800 0.026 0.000 0.961 160 D HN 0.153 nan 8.370 nan 0.000 0.460 161 I N 0.822 121.415 120.570 0.039 0.000 2.142 161 I HA -0.271 3.899 4.170 0.000 0.000 0.240 161 I C 2.448 178.604 176.117 0.065 0.000 1.078 161 I CA 0.997 62.320 61.300 0.038 0.000 1.343 161 I CB -0.339 37.674 38.000 0.021 0.000 1.046 161 I HN -0.042 nan 8.210 nan 0.000 0.405 162 A N 0.346 123.188 122.820 0.038 0.000 1.915 162 A HA -0.328 3.992 4.320 0.000 0.000 0.220 162 A C 2.360 180.098 177.584 0.257 0.000 1.198 162 A CA 2.353 54.417 52.037 0.046 0.000 0.647 162 A CB -0.772 18.122 19.000 -0.176 0.000 0.825 162 A HN 0.541 nan 8.150 nan 0.000 0.456 163 E N -0.164 120.129 120.200 0.156 0.000 2.028 163 E HA -0.125 4.226 4.350 0.000 0.000 0.191 163 E C 2.062 178.725 176.600 0.105 0.000 0.988 163 E CA 1.596 58.080 56.400 0.141 0.000 0.799 163 E CB -0.213 29.538 29.700 0.084 0.000 0.755 163 E HN 0.338 nan 8.360 nan 0.000 0.447 164 V N 1.863 121.824 119.914 0.079 0.000 2.324 164 V HA -0.293 3.827 4.120 0.000 0.000 0.250 164 V C 2.653 178.783 176.094 0.061 0.000 1.060 164 V CA 1.623 63.956 62.300 0.054 0.000 1.042 164 V CB -0.549 31.297 31.823 0.040 0.000 0.650 164 V HN 0.305 nan 8.190 nan 0.000 0.450 165 L N -0.751 120.533 121.223 0.102 0.000 2.046 165 L HA -0.227 4.114 4.340 0.000 0.000 0.208 165 L C 2.645 179.552 176.870 0.060 0.000 1.077 165 L CA 1.625 56.529 54.840 0.107 0.000 0.747 165 L CB -0.484 41.694 42.059 0.199 0.000 0.896 165 L HN 0.329 nan 8.230 nan 0.000 0.432 166 Q N 0.255 120.096 119.800 0.068 0.000 2.119 166 Q HA -0.153 4.187 4.340 0.000 0.000 0.201 166 Q C 2.085 178.054 176.000 -0.051 0.000 0.972 166 Q CA 1.473 57.225 55.803 -0.084 0.000 0.847 166 Q CB 0.043 28.705 28.738 -0.126 0.000 0.903 166 Q HN 0.235 nan 8.270 nan 0.000 0.433 167 K N -0.836 119.560 120.400 -0.006 0.000 2.211 167 K HA -0.016 4.304 4.320 0.000 0.000 0.203 167 K C 1.593 178.185 176.600 -0.014 0.000 1.050 167 K CA 0.962 57.244 56.287 -0.009 0.000 0.945 167 K CB 0.021 32.524 32.500 0.006 0.000 0.732 167 K HN 0.211 nan 8.250 nan 0.000 0.451 168 A N 1.218 124.031 122.820 -0.011 0.000 2.178 168 A HA 0.217 4.537 4.320 0.000 0.000 0.211 168 A C 1.165 178.734 177.584 -0.026 0.000 1.157 168 A CA 0.434 52.463 52.037 -0.013 0.000 0.780 168 A CB -0.104 18.892 19.000 -0.005 0.000 0.828 168 A HN 0.269 nan 8.150 nan 0.000 0.476 169 A N 0.000 122.794 122.820 -0.043 0.000 2.254 169 A HA 0.000 4.320 4.320 0.000 0.000 0.244 169 A CA 0.000 52.002 52.037 -0.058 0.000 0.836 169 A CB 0.000 18.939 19.000 -0.101 0.000 0.831 169 A HN 0.000 nan 8.150 nan 0.000 0.486