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 2f5d_1_A DATA FIRST_RESID 3 DATA SEQUENCE TPSMEDYIEQ IYMLIEEKGY ARVSDIAEAL AVHPSSVTKM VQKLDKDEYL DATA SEQUENCE IYXXXXGLVL TSKGKKIGKR LVYRHELLEQ FLRIIGVDEE KIYNDVEGIE DATA SEQUENCE HHLSWNSIDR IGDLVQYFEE DDARKKDLKS IQKK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.599 174.700 -0.168 0.000 1.109 3 T CA 0.000 62.043 62.100 -0.094 0.000 1.349 3 T CB 0.000 68.819 68.868 -0.082 0.000 0.612 4 P HA -0.120 nan 4.420 nan 0.000 0.214 4 P C 1.747 178.718 177.300 -0.547 0.000 1.163 4 P CA 1.108 63.854 63.100 -0.590 0.000 0.883 4 P CB 0.207 31.614 31.700 -0.489 0.000 0.788 5 S N -1.509 114.043 115.700 -0.247 0.000 2.368 5 S HA -0.161 4.309 4.470 0.001 0.000 0.224 5 S C 1.933 176.560 174.600 0.045 0.000 1.029 5 S CA 1.200 59.363 58.200 -0.061 0.000 0.988 5 S CB -0.899 62.305 63.200 0.007 0.000 0.838 5 S HN -0.011 nan 8.310 nan 0.000 0.462 6 M N 0.806 120.367 119.600 -0.066 0.000 2.159 6 M HA -0.114 4.367 4.480 0.001 0.000 0.263 6 M C 1.853 178.138 176.300 -0.026 0.000 1.063 6 M CA 1.716 56.967 55.300 -0.082 0.000 1.110 6 M CB -0.206 32.308 32.600 -0.143 0.000 1.374 6 M HN 0.360 nan 8.290 nan 0.000 0.411 7 E N 0.062 120.229 120.200 -0.054 0.000 2.106 7 E HA -0.196 4.154 4.350 0.001 0.000 0.192 7 E C 1.546 178.208 176.600 0.104 0.000 0.984 7 E CA 1.222 57.631 56.400 0.015 0.000 0.806 7 E CB -0.068 29.677 29.700 0.075 0.000 0.750 7 E HN 0.546 nan 8.360 nan 0.000 0.458 8 D N -0.064 120.394 120.400 0.098 0.000 2.117 8 D HA -0.153 4.487 4.640 0.001 0.000 0.197 8 D C 1.637 177.984 176.300 0.079 0.000 0.987 8 D CA 1.059 55.130 54.000 0.119 0.000 0.829 8 D CB -0.201 40.639 40.800 0.065 0.000 0.961 8 D HN 0.204 nan 8.370 nan 0.000 0.460 9 Y N 0.926 121.219 120.300 -0.011 0.000 2.114 9 Y HA -0.077 4.474 4.550 0.001 0.000 0.284 9 Y C 2.486 178.389 175.900 0.005 0.000 1.143 9 Y CA 0.754 58.851 58.100 -0.005 0.000 1.135 9 Y CB -0.424 38.023 38.460 -0.022 0.000 0.980 9 Y HN -0.040 nan 8.280 nan 0.000 0.499 10 I N -0.188 120.470 120.570 0.146 0.000 2.264 10 I HA -0.310 3.860 4.170 0.001 0.000 0.248 10 I C 2.470 178.652 176.117 0.109 0.000 1.111 10 I CA 1.724 63.074 61.300 0.084 0.000 1.382 10 I CB -0.414 37.571 38.000 -0.025 0.000 1.060 10 I HN 0.336 nan 8.210 nan 0.000 0.418 11 E N 0.715 120.969 120.200 0.091 0.000 2.031 11 E HA -0.266 4.085 4.350 0.001 0.000 0.193 11 E C 2.263 178.924 176.600 0.101 0.000 0.994 11 E CA 1.215 57.669 56.400 0.090 0.000 0.800 11 E CB 0.074 29.820 29.700 0.076 0.000 0.752 11 E HN 0.390 nan 8.360 nan 0.000 0.447 12 Q N 0.345 120.175 119.800 0.050 0.000 2.084 12 Q HA -0.136 4.205 4.340 0.001 0.000 0.202 12 Q C 2.385 178.404 176.000 0.032 0.000 0.978 12 Q CA 1.120 56.929 55.803 0.010 0.000 0.844 12 Q CB -0.218 28.479 28.738 -0.068 0.000 0.898 12 Q HN 0.468 nan 8.270 nan 0.000 0.426 13 I N -0.375 120.233 120.570 0.064 0.000 2.179 13 I HA -0.314 3.856 4.170 0.001 0.000 0.242 13 I C 2.268 178.435 176.117 0.084 0.000 1.088 13 I CA 1.298 62.640 61.300 0.070 0.000 1.357 13 I CB -0.423 37.639 38.000 0.105 0.000 1.051 13 I HN 0.156 nan 8.210 nan 0.000 0.409 14 Y N 1.332 121.643 120.300 0.018 0.000 2.181 14 Y HA -0.266 4.284 4.550 0.001 0.000 0.288 14 Y C 2.558 178.456 175.900 -0.002 0.000 1.146 14 Y CA 1.728 59.840 58.100 0.020 0.000 1.164 14 Y CB -0.131 38.351 38.460 0.038 0.000 0.982 14 Y HN 0.046 nan 8.280 nan 0.000 0.515 15 M N -0.849 118.813 119.600 0.103 0.000 2.175 15 M HA -0.196 4.285 4.480 0.001 0.000 0.264 15 M C 2.096 178.342 176.300 -0.089 0.000 1.063 15 M CA 1.461 56.765 55.300 0.007 0.000 1.119 15 M CB -0.409 32.209 32.600 0.029 0.000 1.377 15 M HN 0.300 nan 8.290 nan 0.000 0.415 16 L N 0.071 121.245 121.223 -0.082 0.000 2.056 16 L HA -0.179 4.161 4.340 0.001 0.000 0.207 16 L C 2.353 179.112 176.870 -0.186 0.000 1.078 16 L CA 1.103 55.870 54.840 -0.121 0.000 0.749 16 L CB -0.468 41.542 42.059 -0.081 0.000 0.901 16 L HN 0.282 nan 8.230 nan 0.000 0.433 17 I N -0.531 119.933 120.570 -0.177 0.000 2.286 17 I HA -0.233 3.938 4.170 0.001 0.000 0.248 17 I C 2.441 178.412 176.117 -0.243 0.000 1.115 17 I CA 1.015 62.195 61.300 -0.200 0.000 1.392 17 I CB -0.251 37.643 38.000 -0.176 0.000 1.065 17 I HN 0.279 nan 8.210 nan 0.000 0.418 18 E N 0.410 120.437 120.200 -0.290 0.000 2.208 18 E HA -0.211 4.140 4.350 0.001 0.000 0.193 18 E C 1.867 178.364 176.600 -0.173 0.000 0.988 18 E CA 0.847 57.099 56.400 -0.247 0.000 0.828 18 E CB -0.077 29.460 29.700 -0.271 0.000 0.763 18 E HN 0.589 nan 8.360 nan 0.000 0.478 19 E N 1.003 121.098 120.200 -0.175 0.000 2.042 19 E HA -0.066 4.285 4.350 0.001 0.000 0.189 19 E C 1.551 178.029 176.600 -0.204 0.000 0.974 19 E CA 0.663 56.969 56.400 -0.155 0.000 0.806 19 E CB 0.269 29.889 29.700 -0.134 0.000 0.769 19 E HN 0.011 nan 8.360 nan 0.000 0.451 20 K N -1.356 118.856 120.400 -0.314 0.000 2.348 20 K HA 0.168 4.489 4.320 0.001 0.000 0.194 20 K C 0.948 177.186 176.600 -0.604 0.000 1.052 20 K CA 0.566 56.551 56.287 -0.503 0.000 1.004 20 K CB 1.209 33.246 32.500 -0.773 0.000 0.873 20 K HN 0.326 nan 8.250 nan 0.000 0.523 21 G N 1.179 109.723 108.800 -0.428 0.000 2.179 21 G HA2 -0.248 3.712 3.960 0.001 0.000 0.220 21 G HA3 -0.248 3.712 3.960 0.001 0.000 0.220 21 G C -0.219 174.609 174.900 -0.120 0.000 0.990 21 G CA 0.442 45.403 45.100 -0.232 0.000 0.646 21 G HN 0.327 nan 8.290 nan 0.000 0.517 22 Y N -3.263 117.005 120.300 -0.054 0.000 2.750 22 Y HA 0.790 5.340 4.550 0.001 0.000 0.335 22 Y C -0.534 175.331 175.900 -0.059 0.000 1.252 22 Y CA -1.860 56.209 58.100 -0.052 0.000 1.064 22 Y CB 0.614 39.049 38.460 -0.042 0.000 1.321 22 Y HN 1.230 nan 8.280 nan 0.000 0.451 23 A N 1.933 124.886 122.820 0.223 0.000 2.411 23 A HA 0.768 5.088 4.320 0.001 0.000 0.285 23 A C -1.018 176.605 177.584 0.065 0.000 1.129 23 A CA -0.952 51.150 52.037 0.107 0.000 0.736 23 A CB 0.883 19.894 19.000 0.018 0.000 1.186 23 A HN 0.713 nan 8.150 nan 0.000 0.445 24 R N 1.842 122.397 120.500 0.092 0.000 2.457 24 R HA 0.389 4.730 4.340 0.001 0.000 0.284 24 R C 0.888 177.180 176.300 -0.013 0.000 1.024 24 R CA -0.727 55.379 56.100 0.010 0.000 1.025 24 R CB 1.411 31.736 30.300 0.042 0.000 1.063 24 R HN 0.462 nan 8.270 nan 0.000 0.493 25 V N 1.357 121.251 119.914 -0.033 0.000 2.332 25 V HA -0.304 3.817 4.120 0.001 0.000 0.248 25 V C 2.381 178.491 176.094 0.026 0.000 1.055 25 V CA 2.514 64.819 62.300 0.009 0.000 1.038 25 V CB -0.615 31.236 31.823 0.047 0.000 0.651 25 V HN 0.980 nan 8.190 nan 0.000 0.450 26 S N -0.133 115.581 115.700 0.024 0.000 2.368 26 S HA -0.254 4.217 4.470 0.001 0.000 0.225 26 S C 1.696 176.301 174.600 0.009 0.000 1.030 26 S CA 1.649 59.863 58.200 0.022 0.000 0.999 26 S CB -0.540 62.674 63.200 0.024 0.000 0.844 26 S HN 0.592 nan 8.310 nan 0.000 0.459 27 D N 1.719 122.126 120.400 0.012 0.000 2.144 27 D HA 0.065 4.706 4.640 0.001 0.000 0.200 27 D C 1.962 178.245 176.300 -0.027 0.000 0.978 27 D CA 1.034 55.033 54.000 -0.002 0.000 0.833 27 D CB -0.332 40.476 40.800 0.014 0.000 0.961 27 D HN 0.473 nan 8.370 nan 0.000 0.470 28 I N 1.264 121.819 120.570 -0.026 0.000 2.179 28 I HA -0.240 3.931 4.170 0.001 0.000 0.242 28 I C 2.555 178.617 176.117 -0.092 0.000 1.088 28 I CA 0.937 62.198 61.300 -0.064 0.000 1.357 28 I CB -0.265 37.718 38.000 -0.028 0.000 1.051 28 I HN -0.092 nan 8.210 nan 0.000 0.409 29 A N 0.664 123.460 122.820 -0.040 0.000 1.883 29 A HA -0.253 4.067 4.320 0.001 0.000 0.217 29 A C 2.231 179.771 177.584 -0.073 0.000 1.186 29 A CA 1.932 53.944 52.037 -0.041 0.000 0.624 29 A CB -0.666 18.334 19.000 -0.000 0.000 0.822 29 A HN 0.465 nan 8.150 nan 0.000 0.444 30 E N -0.554 119.611 120.200 -0.058 0.000 2.150 30 E HA -0.042 4.308 4.350 0.001 0.000 0.193 30 E C 2.249 178.808 176.600 -0.067 0.000 0.985 30 E CA 0.725 57.089 56.400 -0.061 0.000 0.814 30 E CB -0.233 29.442 29.700 -0.042 0.000 0.752 30 E HN 0.633 nan 8.360 nan 0.000 0.466 31 A N 0.931 123.706 122.820 -0.075 0.000 1.930 31 A HA -0.075 4.245 4.320 0.001 0.000 0.217 31 A C 1.961 179.495 177.584 -0.083 0.000 1.175 31 A CA 0.878 52.869 52.037 -0.076 0.000 0.627 31 A CB -0.205 18.746 19.000 -0.082 0.000 0.815 31 A HN 0.137 nan 8.150 nan 0.000 0.443 32 L N -1.242 119.905 121.223 -0.127 0.000 2.667 32 L HA 0.335 4.676 4.340 0.001 0.000 0.232 32 L C 1.155 177.973 176.870 -0.087 0.000 1.138 32 L CA 0.218 54.977 54.840 -0.135 0.000 0.921 32 L CB -0.147 41.740 42.059 -0.287 0.000 1.180 32 L HN 0.446 nan 8.230 nan 0.000 0.487 33 A N 0.789 123.559 122.820 -0.083 0.000 2.560 33 A HA -0.120 4.200 4.320 0.001 0.000 0.299 33 A C 0.272 177.793 177.584 -0.105 0.000 1.484 33 A CA 0.968 52.953 52.037 -0.086 0.000 0.749 33 A CB -2.217 16.752 19.000 -0.051 0.000 1.072 33 A HN 0.387 nan 8.150 nan 0.000 0.426 34 V N -3.060 116.780 119.914 -0.123 0.000 3.167 34 V HA 0.830 4.950 4.120 0.001 0.000 0.310 34 V C 0.160 176.161 176.094 -0.154 0.000 1.207 34 V CA -1.324 60.918 62.300 -0.096 0.000 1.059 34 V CB 1.567 33.405 31.823 0.026 0.000 1.079 34 V HN 0.547 nan 8.190 nan 0.000 0.446 35 H N 1.927 121.027 119.070 0.050 0.000 2.481 35 H HA 0.403 4.959 4.556 0.001 0.000 0.339 35 H C -1.734 173.632 175.328 0.063 0.000 1.131 35 H CA -1.194 54.882 56.048 0.047 0.000 1.301 35 H CB 2.128 31.915 29.762 0.041 0.000 1.476 35 H HN 0.528 nan 8.280 nan 0.000 0.529 36 P HA -0.200 nan 4.420 nan 0.000 0.218 36 P C 1.320 178.700 177.300 0.133 0.000 1.146 36 P CA 1.560 64.740 63.100 0.134 0.000 0.813 36 P CB 0.275 32.042 31.700 0.111 0.000 0.778 37 S N -0.715 115.065 115.700 0.134 0.000 2.371 37 S HA -0.077 4.393 4.470 0.001 0.000 0.224 37 S C 2.183 176.845 174.600 0.103 0.000 1.029 37 S CA 1.263 59.522 58.200 0.097 0.000 0.978 37 S CB -1.340 61.899 63.200 0.064 0.000 0.833 37 S HN 0.097 nan 8.310 nan 0.000 0.466 38 S N 1.738 117.519 115.700 0.135 0.000 2.356 38 S HA -0.040 4.430 4.470 0.001 0.000 0.223 38 S C 2.010 176.699 174.600 0.148 0.000 1.032 38 S CA 1.288 59.568 58.200 0.133 0.000 1.005 38 S CB -0.720 62.586 63.200 0.176 0.000 0.867 38 S HN 0.427 nan 8.310 nan 0.000 0.449 39 V N 1.902 121.945 119.914 0.215 0.000 2.255 39 V HA -0.223 3.898 4.120 0.001 0.000 0.247 39 V C 2.568 178.762 176.094 0.167 0.000 1.051 39 V CA 2.254 64.726 62.300 0.287 0.000 1.018 39 V CB -1.527 30.444 31.823 0.246 0.000 0.641 39 V HN 0.501 nan 8.190 nan 0.000 0.445 40 T N -0.394 114.245 114.554 0.142 0.000 2.699 40 T HA -0.260 4.091 4.350 0.001 0.000 0.268 40 T C 1.910 176.659 174.700 0.082 0.000 1.036 40 T CA 1.741 63.920 62.100 0.133 0.000 1.147 40 T CB -0.278 68.660 68.868 0.117 0.000 0.862 40 T HN 0.486 nan 8.240 nan 0.000 0.446 41 K N 0.152 120.580 120.400 0.047 0.000 2.097 41 K HA -0.013 4.307 4.320 0.001 0.000 0.206 41 K C 2.270 178.846 176.600 -0.039 0.000 1.049 41 K CA 1.203 57.494 56.287 0.007 0.000 0.933 41 K CB -0.213 32.288 32.500 0.001 0.000 0.717 41 K HN 0.204 nan 8.250 nan 0.000 0.442 42 M N 0.751 120.286 119.600 -0.108 0.000 2.156 42 M HA -0.085 4.395 4.480 0.001 0.000 0.264 42 M C 1.794 178.024 176.300 -0.117 0.000 1.067 42 M CA 1.376 56.525 55.300 -0.252 0.000 1.131 42 M CB -0.003 32.151 32.600 -0.744 0.000 1.368 42 M HN -0.138 nan 8.290 nan 0.000 0.416 43 V N 0.460 120.372 119.914 -0.002 0.000 2.392 43 V HA -0.319 3.802 4.120 0.001 0.000 0.249 43 V C 2.285 178.445 176.094 0.109 0.000 1.059 43 V CA 2.000 64.363 62.300 0.104 0.000 1.051 43 V CB -1.039 30.913 31.823 0.214 0.000 0.658 43 V HN 0.571 nan 8.190 nan 0.000 0.455 44 Q N -0.287 119.556 119.800 0.071 0.000 2.079 44 Q HA -0.235 4.106 4.340 0.001 0.000 0.200 44 Q C 2.409 178.435 176.000 0.043 0.000 0.974 44 Q CA 1.683 57.517 55.803 0.051 0.000 0.840 44 Q CB -0.194 28.559 28.738 0.025 0.000 0.898 44 Q HN 0.595 nan 8.270 nan 0.000 0.430 45 K N 0.843 121.256 120.400 0.021 0.000 2.057 45 K HA -0.117 4.204 4.320 0.001 0.000 0.206 45 K C 1.985 178.632 176.600 0.079 0.000 1.050 45 K CA 0.791 57.094 56.287 0.027 0.000 0.935 45 K CB 0.014 32.506 32.500 -0.013 0.000 0.715 45 K HN 0.136 nan 8.250 nan 0.000 0.439 46 L N 1.035 122.310 121.223 0.086 0.000 2.093 46 L HA -0.195 4.146 4.340 0.001 0.000 0.208 46 L C 2.505 179.503 176.870 0.215 0.000 1.085 46 L CA 1.276 56.231 54.840 0.191 0.000 0.755 46 L CB -0.601 41.535 42.059 0.127 0.000 0.904 46 L HN 0.409 nan 8.230 nan 0.000 0.435 47 D N 0.612 121.098 120.400 0.144 0.000 2.097 47 D HA -0.217 4.423 4.640 0.001 0.000 0.195 47 D C 2.021 178.367 176.300 0.077 0.000 0.989 47 D CA 1.399 55.470 54.000 0.117 0.000 0.827 47 D CB 0.272 41.132 40.800 0.101 0.000 0.966 47 D HN 0.020 nan 8.370 nan 0.000 0.456 48 K N 0.772 121.211 120.400 0.064 0.000 2.147 48 K HA -0.053 4.267 4.320 0.001 0.000 0.205 48 K C 1.414 178.031 176.600 0.029 0.000 1.049 48 K CA 0.814 57.123 56.287 0.038 0.000 0.936 48 K CB -0.180 32.339 32.500 0.032 0.000 0.722 48 K HN 0.194 nan 8.250 nan 0.000 0.446 49 D N 0.667 121.107 120.400 0.066 0.000 2.336 49 D HA -0.036 4.605 4.640 0.001 0.000 0.229 49 D C -0.510 175.675 176.300 -0.191 0.000 1.061 49 D CA 0.295 54.306 54.000 0.017 0.000 0.875 49 D CB 0.234 41.168 40.800 0.224 0.000 0.904 49 D HN 0.271 nan 8.370 nan 0.000 0.525 50 E N -1.424 118.719 120.200 -0.096 0.000 2.694 50 E HA -0.254 4.097 4.350 0.001 0.000 0.272 50 E C 0.076 176.560 176.600 -0.194 0.000 1.040 50 E CA 0.167 56.485 56.400 -0.136 0.000 0.809 50 E CB -1.865 27.735 29.700 -0.167 0.000 1.389 50 E HN 0.501 nan 8.360 nan 0.000 0.413 51 Y N -0.698 119.632 120.300 0.049 0.000 2.503 51 Y HA 0.173 4.724 4.550 0.001 0.000 0.278 51 Y C 1.003 176.947 175.900 0.073 0.000 1.111 51 Y CA 0.502 58.638 58.100 0.061 0.000 1.270 51 Y CB 0.523 39.021 38.460 0.064 0.000 1.063 51 Y HN 0.212 nan 8.280 nan 0.000 0.548 52 L N -2.800 118.549 121.223 0.209 0.000 2.720 52 L HA 0.643 4.983 4.340 0.001 0.000 0.261 52 L C -1.669 175.287 176.870 0.143 0.000 1.046 52 L CA -1.766 53.174 54.840 0.167 0.000 0.886 52 L CB 1.200 43.365 42.059 0.177 0.000 1.493 52 L HN -0.273 nan 8.230 nan 0.000 0.407 53 I N 2.093 122.749 120.570 0.143 0.000 2.389 53 I HA 0.849 5.019 4.170 0.001 0.000 0.288 53 I C -0.573 175.687 176.117 0.238 0.000 0.999 53 I CA -0.121 61.264 61.300 0.142 0.000 1.129 53 I CB 1.326 39.387 38.000 0.101 0.000 1.288 53 I HN 0.787 nan 8.210 nan 0.000 0.444 60 L N -0.336 120.782 121.223 -0.176 0.000 2.305 60 L HA 0.822 5.162 4.340 0.001 0.000 0.281 60 L C -0.183 176.705 176.870 0.030 0.000 1.085 60 L CA -0.916 53.879 54.840 -0.075 0.000 0.813 60 L CB 1.258 43.180 42.059 -0.228 0.000 1.157 60 L HN 0.291 nan 8.230 nan 0.000 0.436 61 V N 4.608 124.573 119.914 0.085 0.000 2.555 61 V HA 0.462 4.582 4.120 0.001 0.000 0.302 61 V C 0.350 176.502 176.094 0.097 0.000 1.038 61 V CA -0.662 61.686 62.300 0.080 0.000 0.887 61 V CB 1.748 33.617 31.823 0.077 0.000 0.991 61 V HN 0.719 nan 8.190 nan 0.000 0.434 62 L N 3.873 125.156 121.223 0.099 0.000 2.371 62 L HA 0.433 4.773 4.340 0.001 0.000 0.272 62 L C 1.051 177.987 176.870 0.110 0.000 1.124 62 L CA -0.145 54.772 54.840 0.128 0.000 0.816 62 L CB 1.515 43.669 42.059 0.159 0.000 1.129 62 L HN 0.886 nan 8.230 nan 0.000 0.448 63 T N -1.942 112.678 114.554 0.110 0.000 2.770 63 T HA 0.086 4.436 4.350 0.001 0.000 0.281 63 T C 1.315 176.062 174.700 0.078 0.000 0.981 63 T CA -0.179 61.965 62.100 0.073 0.000 0.955 63 T CB 1.131 70.024 68.868 0.042 0.000 1.060 63 T HN 0.703 nan 8.240 nan 0.000 0.531 64 S N -0.154 115.576 115.700 0.051 0.000 2.400 64 S HA -0.194 4.276 4.470 0.001 0.000 0.232 64 S C 1.926 176.561 174.600 0.057 0.000 1.025 64 S CA 1.200 59.431 58.200 0.051 0.000 0.993 64 S CB -0.672 62.544 63.200 0.027 0.000 0.808 64 S HN 0.817 nan 8.310 nan 0.000 0.478 65 K N 1.518 121.941 120.400 0.038 0.000 2.057 65 K HA -0.017 4.303 4.320 0.001 0.000 0.206 65 K C 2.316 179.006 176.600 0.151 0.000 1.050 65 K CA 1.315 57.623 56.287 0.036 0.000 0.935 65 K CB -0.932 31.519 32.500 -0.082 0.000 0.715 65 K HN 0.467 nan 8.250 nan 0.000 0.439 66 G N 1.081 110.001 108.800 0.201 0.000 2.408 66 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 66 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 66 G C 1.293 176.330 174.900 0.229 0.000 1.150 66 G CA 0.569 45.851 45.100 0.304 0.000 0.776 66 G HN 0.273 nan 8.290 nan 0.000 0.542 67 K N 0.336 120.857 120.400 0.201 0.000 2.097 67 K HA -0.002 4.319 4.320 0.001 0.000 0.205 67 K C 2.547 179.216 176.600 0.116 0.000 1.050 67 K CA 0.972 57.407 56.287 0.246 0.000 0.938 67 K CB -0.089 32.544 32.500 0.221 0.000 0.718 67 K HN 0.201 nan 8.250 nan 0.000 0.442 68 K N 0.586 121.033 120.400 0.078 0.000 2.026 68 K HA -0.089 4.231 4.320 0.001 0.000 0.208 68 K C 2.053 178.649 176.600 -0.007 0.000 1.048 68 K CA 1.092 57.391 56.287 0.020 0.000 0.929 68 K CB -0.068 32.446 32.500 0.022 0.000 0.713 68 K HN 0.041 nan 8.250 nan 0.000 0.439 69 I N 0.885 121.490 120.570 0.059 0.000 2.226 69 I HA -0.147 4.023 4.170 0.001 0.000 0.245 69 I C 2.503 178.603 176.117 -0.029 0.000 1.100 69 I CA 1.517 62.862 61.300 0.074 0.000 1.374 69 I CB -1.752 36.347 38.000 0.165 0.000 1.057 69 I HN 0.273 nan 8.210 nan 0.000 0.413 70 G N 1.016 109.747 108.800 -0.115 0.000 2.446 70 G HA2 -0.314 3.646 3.960 0.001 0.000 0.217 70 G HA3 -0.314 3.646 3.960 0.001 0.000 0.217 70 G C 1.800 176.204 174.900 -0.826 0.000 1.168 70 G CA 1.017 45.892 45.100 -0.375 0.000 0.771 70 G HN 0.378 nan 8.290 nan 0.000 0.551 71 K N 0.054 119.908 120.400 -0.911 0.000 2.063 71 K HA -0.108 4.213 4.320 0.001 0.000 0.208 71 K C 2.675 179.171 176.600 -0.173 0.000 1.048 71 K CA 0.875 56.793 56.287 -0.615 0.000 0.928 71 K CB -0.105 32.250 32.500 -0.241 0.000 0.713 71 K HN 0.060 nan 8.250 nan 0.000 0.442 72 R N 0.701 121.162 120.500 -0.064 0.000 2.081 72 R HA -0.080 4.261 4.340 0.001 0.000 0.235 72 R C 2.394 178.865 176.300 0.284 0.000 1.131 72 R CA 1.158 57.353 56.100 0.158 0.000 0.960 72 R CB -0.674 29.732 30.300 0.176 0.000 0.856 72 R HN 0.331 nan 8.270 nan 0.000 0.436 73 L N 0.209 121.511 121.223 0.132 0.000 2.093 73 L HA -0.122 4.218 4.340 0.001 0.000 0.208 73 L C 2.479 179.410 176.870 0.101 0.000 1.085 73 L CA 0.858 55.765 54.840 0.111 0.000 0.755 73 L CB -0.503 41.592 42.059 0.061 0.000 0.904 73 L HN -0.061 nan 8.230 nan 0.000 0.435 74 V N -0.882 119.066 119.914 0.057 0.000 2.427 74 V HA -0.309 3.811 4.120 0.001 0.000 0.248 74 V C 2.246 178.435 176.094 0.159 0.000 1.051 74 V CA 1.676 64.034 62.300 0.097 0.000 1.048 74 V CB -0.633 31.250 31.823 0.100 0.000 0.666 74 V HN 0.419 nan 8.190 nan 0.000 0.456 75 Y N 1.458 121.803 120.300 0.074 0.000 2.145 75 Y HA -0.260 4.290 4.550 0.001 0.000 0.286 75 Y C 2.745 178.717 175.900 0.121 0.000 1.145 75 Y CA 2.242 60.403 58.100 0.101 0.000 1.148 75 Y CB -0.339 38.181 38.460 0.099 0.000 0.981 75 Y HN 0.073 nan 8.280 nan 0.000 0.507 76 R N -1.086 119.436 120.500 0.037 0.000 2.091 76 R HA -0.255 4.086 4.340 0.001 0.000 0.238 76 R C 2.319 178.528 176.300 -0.150 0.000 1.136 76 R CA 1.997 58.028 56.100 -0.114 0.000 0.959 76 R CB -0.678 29.592 30.300 -0.051 0.000 0.856 76 R HN 0.624 nan 8.270 nan 0.000 0.437 77 H N -0.017 118.976 119.070 -0.129 0.000 2.321 77 H HA -0.124 4.432 4.556 0.001 0.000 0.300 77 H C 2.073 177.345 175.328 -0.094 0.000 1.087 77 H CA 2.185 58.165 56.048 -0.114 0.000 1.319 77 H CB 0.035 29.761 29.762 -0.060 0.000 1.379 77 H HN 0.339 nan 8.280 nan 0.000 0.501 78 E N -0.288 119.984 120.200 0.120 0.000 2.077 78 E HA -0.190 4.161 4.350 0.001 0.000 0.193 78 E C 2.164 178.730 176.600 -0.056 0.000 0.989 78 E CA 1.102 57.543 56.400 0.069 0.000 0.800 78 E CB -0.110 29.627 29.700 0.062 0.000 0.746 78 E HN 0.437 nan 8.360 nan 0.000 0.452 79 L N 0.846 121.939 121.223 -0.217 0.000 2.017 79 L HA -0.155 4.185 4.340 0.001 0.000 0.208 79 L C 2.165 178.988 176.870 -0.079 0.000 1.073 79 L CA 1.570 56.279 54.840 -0.219 0.000 0.745 79 L CB -0.383 41.404 42.059 -0.453 0.000 0.894 79 L HN 0.226 nan 8.230 nan 0.000 0.432 80 L N -0.878 120.276 121.223 -0.116 0.000 2.093 80 L HA -0.176 4.164 4.340 0.001 0.000 0.208 80 L C 2.539 179.407 176.870 -0.003 0.000 1.085 80 L CA 1.209 56.030 54.840 -0.031 0.000 0.755 80 L CB -0.638 41.335 42.059 -0.144 0.000 0.904 80 L HN 0.357 nan 8.230 nan 0.000 0.435 81 E N -0.131 120.023 120.200 -0.076 0.000 2.072 81 E HA -0.296 4.055 4.350 0.001 0.000 0.191 81 E C 2.129 178.726 176.600 -0.004 0.000 0.985 81 E CA 1.288 57.663 56.400 -0.043 0.000 0.801 81 E CB -0.060 29.648 29.700 0.014 0.000 0.750 81 E HN 0.507 nan 8.360 nan 0.000 0.452 82 Q N 0.302 120.118 119.800 0.026 0.000 2.084 82 Q HA -0.211 4.130 4.340 0.001 0.000 0.202 82 Q C 2.094 178.135 176.000 0.069 0.000 0.978 82 Q CA 1.395 57.224 55.803 0.043 0.000 0.844 82 Q CB -0.223 28.549 28.738 0.056 0.000 0.898 82 Q HN 0.235 nan 8.270 nan 0.000 0.426 83 F N 0.974 120.898 119.950 -0.045 0.000 2.075 83 F HA -0.179 4.349 4.527 0.001 0.000 0.297 83 F C 1.651 177.416 175.800 -0.060 0.000 1.113 83 F CA 1.515 59.493 58.000 -0.036 0.000 1.218 83 F CB -0.489 38.487 39.000 -0.039 0.000 0.984 83 F HN 0.077 nan 8.300 nan 0.000 0.472 84 L N 0.051 121.015 121.223 -0.431 0.000 2.131 84 L HA -0.184 4.156 4.340 0.001 0.000 0.210 84 L C 2.761 179.434 176.870 -0.329 0.000 1.092 84 L CA 1.576 56.102 54.840 -0.522 0.000 0.759 84 L CB -0.705 41.189 42.059 -0.275 0.000 0.903 84 L HN 0.175 nan 8.230 nan 0.000 0.435 85 R N 0.782 121.166 120.500 -0.193 0.000 2.075 85 R HA -0.137 4.204 4.340 0.001 0.000 0.232 85 R C 2.313 178.516 176.300 -0.163 0.000 1.126 85 R CA 1.361 57.380 56.100 -0.135 0.000 0.963 85 R CB -0.168 30.091 30.300 -0.068 0.000 0.858 85 R HN 0.263 nan 8.270 nan 0.000 0.435 86 I N 1.487 121.953 120.570 -0.172 0.000 2.286 86 I HA -0.257 3.914 4.170 0.001 0.000 0.248 86 I C 2.043 177.964 176.117 -0.327 0.000 1.115 86 I CA 1.209 62.387 61.300 -0.204 0.000 1.392 86 I CB -0.161 37.753 38.000 -0.143 0.000 1.065 86 I HN 0.344 nan 8.210 nan 0.000 0.418 87 I N -1.655 118.680 120.570 -0.391 0.000 3.646 87 I HA 0.308 4.479 4.170 0.001 0.000 0.301 87 I C 1.266 177.222 176.117 -0.267 0.000 1.276 87 I CA 0.646 61.715 61.300 -0.385 0.000 1.254 87 I CB -0.421 37.319 38.000 -0.435 0.000 1.020 87 I HN 0.276 nan 8.210 nan 0.000 0.473 88 G N 1.324 109.989 108.800 -0.224 0.000 2.131 88 G HA2 -0.202 3.759 3.960 0.001 0.000 0.223 88 G HA3 -0.202 3.759 3.960 0.001 0.000 0.223 88 G C 0.104 174.923 174.900 -0.136 0.000 0.990 88 G CA 0.031 45.038 45.100 -0.156 0.000 0.671 88 G HN 0.286 nan 8.290 nan 0.000 0.521 89 V N 1.299 121.116 119.914 -0.162 0.000 2.715 89 V HA 0.233 4.354 4.120 0.001 0.000 0.299 89 V C 0.738 176.778 176.094 -0.090 0.000 1.054 89 V CA -0.443 61.780 62.300 -0.128 0.000 1.077 89 V CB 0.919 32.650 31.823 -0.153 0.000 0.972 89 V HN 0.321 nan 8.190 nan 0.000 0.484 90 D N 3.362 123.722 120.400 -0.066 0.000 2.531 90 D HA -0.026 4.614 4.640 0.001 0.000 0.239 90 D C 1.103 177.380 176.300 -0.038 0.000 1.144 90 D CA 0.294 54.267 54.000 -0.046 0.000 0.869 90 D CB 0.741 41.520 40.800 -0.035 0.000 1.160 90 D HN 0.721 nan 8.370 nan 0.000 0.484 91 E N 2.274 122.455 120.200 -0.031 0.000 2.147 91 E HA -0.269 4.082 4.350 0.001 0.000 0.199 91 E C 0.980 177.580 176.600 0.000 0.000 1.005 91 E CA 1.630 58.020 56.400 -0.017 0.000 0.810 91 E CB 0.149 29.841 29.700 -0.015 0.000 0.736 91 E HN 0.421 nan 8.360 nan 0.000 0.460 92 E N -0.155 120.044 120.200 -0.002 0.000 2.338 92 E HA -0.082 4.269 4.350 0.001 0.000 0.197 92 E C 1.433 178.047 176.600 0.023 0.000 1.007 92 E CA 0.822 57.228 56.400 0.010 0.000 0.849 92 E CB 0.055 29.756 29.700 0.001 0.000 0.774 92 E HN 0.120 nan 8.360 nan 0.000 0.506 93 K N -0.028 120.377 120.400 0.009 0.000 2.352 93 K HA 0.218 4.539 4.320 0.001 0.000 0.194 93 K C 1.842 178.446 176.600 0.006 0.000 1.038 93 K CA 0.065 56.356 56.287 0.006 0.000 1.023 93 K CB 0.320 32.810 32.500 -0.017 0.000 0.840 93 K HN 0.213 nan 8.250 nan 0.000 0.519 94 I N 0.379 120.954 120.570 0.009 0.000 2.127 94 I HA -0.344 3.826 4.170 0.001 0.000 0.241 94 I C 2.344 178.470 176.117 0.014 0.000 1.075 94 I CA 1.510 62.806 61.300 -0.006 0.000 1.334 94 I CB -0.388 37.608 38.000 -0.006 0.000 1.040 94 I HN 0.047 nan 8.210 nan 0.000 0.405 95 Y N 2.397 122.685 120.300 -0.020 0.000 2.097 95 Y HA -0.321 4.229 4.550 0.001 0.000 0.282 95 Y C 2.487 178.387 175.900 0.000 0.000 1.152 95 Y CA 1.939 60.045 58.100 0.010 0.000 1.136 95 Y CB -0.406 38.081 38.460 0.044 0.000 0.975 95 Y HN 0.206 nan 8.280 nan 0.000 0.498 96 N N 0.406 119.130 118.700 0.039 0.000 2.223 96 N HA -0.159 4.581 4.740 0.001 0.000 0.185 96 N C 1.320 176.771 175.510 -0.097 0.000 1.016 96 N CA 1.569 54.598 53.050 -0.034 0.000 0.863 96 N CB -0.465 38.052 38.487 0.049 0.000 0.983 96 N HN 0.469 nan 8.380 nan 0.000 0.429 97 D N 0.237 120.585 120.400 -0.087 0.000 2.103 97 D HA -0.040 4.600 4.640 0.001 0.000 0.199 97 D C 2.102 178.314 176.300 -0.146 0.000 0.978 97 D CA 0.444 54.390 54.000 -0.090 0.000 0.829 97 D CB -0.252 40.506 40.800 -0.071 0.000 0.981 97 D HN -0.039 nan 8.370 nan 0.000 0.464 98 V N 1.431 121.210 119.914 -0.225 0.000 2.343 98 V HA -0.183 3.937 4.120 0.001 0.000 0.247 98 V C 2.338 178.205 176.094 -0.379 0.000 1.051 98 V CA 1.445 63.542 62.300 -0.338 0.000 1.036 98 V CB -0.325 31.182 31.823 -0.526 0.000 0.654 98 V HN 0.149 nan 8.190 nan 0.000 0.451 99 E N 0.449 120.412 120.200 -0.395 0.000 2.153 99 E HA -0.159 4.191 4.350 0.001 0.000 0.194 99 E C 2.268 178.794 176.600 -0.124 0.000 0.988 99 E CA 1.476 57.705 56.400 -0.285 0.000 0.811 99 E CB -0.500 29.009 29.700 -0.318 0.000 0.746 99 E HN 0.641 nan 8.360 nan 0.000 0.466 100 G N 1.203 109.953 108.800 -0.083 0.000 2.426 100 G HA2 -0.114 3.846 3.960 0.001 0.000 0.214 100 G HA3 -0.114 3.846 3.960 0.001 0.000 0.214 100 G C 1.717 176.669 174.900 0.088 0.000 1.156 100 G CA 0.596 45.717 45.100 0.034 0.000 0.802 100 G HN 0.381 nan 8.290 nan 0.000 0.534 101 I N -0.592 119.966 120.570 -0.020 0.000 2.852 101 I HA 0.153 4.323 4.170 0.001 0.000 0.264 101 I C 2.375 178.438 176.117 -0.090 0.000 1.179 101 I CA 1.295 62.603 61.300 0.013 0.000 1.480 101 I CB -0.369 37.609 38.000 -0.036 0.000 1.111 101 I HN 0.327 nan 8.210 nan 0.000 0.441 102 E N 1.552 121.579 120.200 -0.288 0.000 2.187 102 E HA -0.298 4.052 4.350 0.001 0.000 0.199 102 E C 1.449 177.760 176.600 -0.481 0.000 1.004 102 E CA 1.776 57.916 56.400 -0.432 0.000 0.813 102 E CB -0.742 28.636 29.700 -0.536 0.000 0.736 102 E HN 0.669 nan 8.360 nan 0.000 0.468 103 H N -0.561 118.380 119.070 -0.216 0.000 2.551 103 H HA 0.090 4.647 4.556 0.001 0.000 0.266 103 H C 0.570 175.601 175.328 -0.496 0.000 0.964 103 H CA 1.022 56.848 56.048 -0.371 0.000 1.180 103 H CB 0.079 29.567 29.762 -0.457 0.000 1.408 103 H HN 0.485 nan 8.280 nan 0.000 0.563 104 H N -0.286 118.760 119.070 -0.040 0.000 2.542 104 H HA 0.313 4.869 4.556 0.001 0.000 0.283 104 H C 0.067 175.337 175.328 -0.097 0.000 1.059 104 H CA -0.083 55.935 56.048 -0.050 0.000 1.162 104 H CB 0.653 30.398 29.762 -0.028 0.000 1.539 104 H HN 0.019 nan 8.280 nan 0.000 0.543 105 L N 1.584 122.749 121.223 -0.096 0.000 2.307 105 L HA 0.321 4.661 4.340 0.001 0.000 0.284 105 L C 0.353 177.085 176.870 -0.229 0.000 1.023 105 L CA -0.935 53.820 54.840 -0.143 0.000 0.810 105 L CB 1.578 43.528 42.059 -0.182 0.000 1.231 105 L HN 0.225 nan 8.230 nan 0.000 0.423 106 S N 0.545 116.154 115.700 -0.151 0.000 2.600 106 S HA 0.088 4.559 4.470 0.001 0.000 0.265 106 S C 0.632 175.129 174.600 -0.173 0.000 1.325 106 S CA -0.398 57.720 58.200 -0.135 0.000 1.002 106 S CB 0.553 63.739 63.200 -0.023 0.000 0.921 106 S HN 0.644 nan 8.310 nan 0.000 0.554 107 W N 0.778 122.080 121.300 0.004 0.000 2.425 107 W HA -0.025 4.635 4.660 0.001 0.000 0.277 107 W C 2.551 179.070 176.519 0.001 0.000 1.231 107 W CA 0.927 58.277 57.345 0.009 0.000 1.248 107 W CB -0.449 29.020 29.460 0.014 0.000 1.117 107 W HN 0.817 nan 8.180 nan 0.000 0.568 108 N N -0.252 118.564 118.700 0.193 0.000 2.084 108 N HA -0.175 4.566 4.740 0.001 0.000 0.190 108 N C 1.725 177.268 175.510 0.055 0.000 1.030 108 N CA 2.151 55.267 53.050 0.111 0.000 0.849 108 N CB -0.522 38.006 38.487 0.068 0.000 1.012 108 N HN -0.159 nan 8.380 nan 0.000 0.423 109 S N 0.014 115.717 115.700 0.006 0.000 2.368 109 S HA -0.031 4.439 4.470 0.001 0.000 0.225 109 S C 1.825 176.385 174.600 -0.067 0.000 1.030 109 S CA 0.735 58.904 58.200 -0.051 0.000 0.999 109 S CB -0.221 62.929 63.200 -0.084 0.000 0.844 109 S HN 0.309 nan 8.310 nan 0.000 0.459 110 I N 2.221 122.764 120.570 -0.046 0.000 2.226 110 I HA -0.157 4.013 4.170 0.001 0.000 0.245 110 I C 1.935 178.104 176.117 0.086 0.000 1.100 110 I CA 1.414 62.703 61.300 -0.018 0.000 1.374 110 I CB -1.466 36.538 38.000 0.007 0.000 1.057 110 I HN 0.205 nan 8.210 nan 0.000 0.413 111 D N 0.545 121.043 120.400 0.162 0.000 2.117 111 D HA -0.144 4.496 4.640 0.001 0.000 0.197 111 D C 2.323 178.659 176.300 0.060 0.000 0.987 111 D CA 0.877 54.964 54.000 0.145 0.000 0.829 111 D CB -0.138 40.745 40.800 0.138 0.000 0.961 111 D HN 0.171 nan 8.370 nan 0.000 0.460 112 R N 0.351 120.859 120.500 0.014 0.000 2.115 112 R HA 0.030 4.371 4.340 0.001 0.000 0.230 112 R C 2.482 178.741 176.300 -0.069 0.000 1.111 112 R CA 0.254 56.338 56.100 -0.026 0.000 0.976 112 R CB -0.660 29.614 30.300 -0.043 0.000 0.870 112 R HN 0.339 nan 8.270 nan 0.000 0.445 113 I N -0.118 120.374 120.570 -0.130 0.000 2.394 113 I HA -0.143 4.028 4.170 0.001 0.000 0.251 113 I C 2.361 178.418 176.117 -0.100 0.000 1.136 113 I CA 1.281 62.428 61.300 -0.254 0.000 1.425 113 I CB -0.530 37.199 38.000 -0.452 0.000 1.079 113 I HN 0.215 nan 8.210 nan 0.000 0.425 114 G N 0.561 109.355 108.800 -0.009 0.000 2.418 114 G HA2 -0.229 3.732 3.960 0.001 0.000 0.217 114 G HA3 -0.229 3.732 3.960 0.001 0.000 0.217 114 G C 1.239 176.191 174.900 0.086 0.000 1.158 114 G CA 0.830 45.975 45.100 0.074 0.000 0.771 114 G HN 0.292 nan 8.290 nan 0.000 0.545 115 D N 0.109 120.545 120.400 0.059 0.000 2.178 115 D HA -0.068 4.572 4.640 0.001 0.000 0.202 115 D C 2.358 178.708 176.300 0.082 0.000 0.974 115 D CA 0.395 54.432 54.000 0.061 0.000 0.841 115 D CB -0.190 40.626 40.800 0.026 0.000 0.953 115 D HN 0.268 nan 8.370 nan 0.000 0.478 116 L N 0.647 121.910 121.223 0.066 0.000 2.056 116 L HA -0.114 4.226 4.340 0.001 0.000 0.207 116 L C 2.208 179.272 176.870 0.322 0.000 1.078 116 L CA 1.206 56.125 54.840 0.132 0.000 0.749 116 L CB -0.374 41.748 42.059 0.105 0.000 0.901 116 L HN -0.159 nan 8.230 nan 0.000 0.433 117 V N -0.428 119.649 119.914 0.272 0.000 2.343 117 V HA -0.308 3.812 4.120 0.001 0.000 0.247 117 V C 2.612 178.863 176.094 0.261 0.000 1.051 117 V CA 1.829 64.315 62.300 0.311 0.000 1.036 117 V CB -0.610 31.339 31.823 0.210 0.000 0.654 117 V HN 0.582 nan 8.190 nan 0.000 0.451 118 Q N -0.378 119.535 119.800 0.188 0.000 2.084 118 Q HA -0.256 4.084 4.340 0.001 0.000 0.202 118 Q C 2.032 178.110 176.000 0.129 0.000 0.978 118 Q CA 2.224 58.111 55.803 0.140 0.000 0.844 118 Q CB -0.739 28.065 28.738 0.110 0.000 0.898 118 Q HN 0.725 nan 8.270 nan 0.000 0.426 119 Y N -0.213 120.082 120.300 -0.009 0.000 2.081 119 Y HA -0.276 4.275 4.550 0.001 0.000 0.280 119 Y C 1.618 177.427 175.900 -0.152 0.000 1.163 119 Y CA 2.269 60.287 58.100 -0.136 0.000 1.135 119 Y CB -0.633 37.659 38.460 -0.281 0.000 0.970 119 Y HN 0.218 nan 8.280 nan 0.000 0.498 120 F N 0.393 120.387 119.950 0.073 0.000 2.293 120 F HA -0.130 4.397 4.527 0.000 0.000 0.300 120 F C 2.261 178.031 175.800 -0.051 0.000 1.086 120 F CA 1.151 59.129 58.000 -0.038 0.000 1.375 120 F CB -0.092 38.972 39.000 0.107 0.000 1.045 120 F HN 0.100 nan 8.300 nan 0.000 0.516 121 E N 0.543 120.836 120.200 0.156 0.000 2.216 121 E HA -0.164 4.187 4.350 0.001 0.000 0.192 121 E C 1.836 178.452 176.600 0.027 0.000 0.988 121 E CA 1.043 57.498 56.400 0.092 0.000 0.834 121 E CB -0.385 29.374 29.700 0.098 0.000 0.772 121 E HN 0.666 nan 8.360 nan 0.000 0.479 122 E N 0.697 120.885 120.200 -0.020 0.000 2.481 122 E HA -0.048 4.303 4.350 0.001 0.000 0.195 122 E C 0.106 176.664 176.600 -0.071 0.000 1.047 122 E CA 0.429 56.804 56.400 -0.042 0.000 0.867 122 E CB 0.320 29.990 29.700 -0.050 0.000 0.858 122 E HN -0.178 nan 8.360 nan 0.000 0.513 123 D N 0.664 121.005 120.400 -0.098 0.000 2.452 123 D HA -0.004 4.637 4.640 0.001 0.000 0.226 123 D C -0.671 175.598 176.300 -0.052 0.000 1.366 123 D CA -0.328 53.617 54.000 -0.092 0.000 0.986 123 D CB 1.246 41.954 40.800 -0.153 0.000 1.420 123 D HN 0.107 nan 8.370 nan 0.000 0.583 124 D N 1.808 122.201 120.400 -0.012 0.000 2.309 124 D HA -0.096 4.544 4.640 0.001 0.000 0.212 124 D C 1.663 177.975 176.300 0.020 0.000 0.968 124 D CA 0.867 54.877 54.000 0.015 0.000 0.882 124 D CB 0.107 40.914 40.800 0.011 0.000 0.918 124 D HN 0.257 nan 8.370 nan 0.000 0.503 125 A N 0.650 123.470 122.820 0.000 0.000 2.015 125 A HA -0.091 4.229 4.320 0.001 0.000 0.219 125 A C 2.209 179.812 177.584 0.032 0.000 1.163 125 A CA 0.863 52.905 52.037 0.008 0.000 0.646 125 A CB -0.401 18.595 19.000 -0.007 0.000 0.806 125 A HN 0.138 nan 8.150 nan 0.000 0.448 126 R N -0.102 120.411 120.500 0.021 0.000 2.092 126 R HA -0.056 4.284 4.340 0.001 0.000 0.231 126 R C 2.005 178.479 176.300 0.290 0.000 1.119 126 R CA 1.497 57.651 56.100 0.089 0.000 0.970 126 R CB -0.201 30.002 30.300 -0.161 0.000 0.864 126 R HN 0.481 nan 8.270 nan 0.000 0.440 127 K N 0.661 121.200 120.400 0.232 0.000 2.103 127 K HA -0.089 4.232 4.320 0.001 0.000 0.204 127 K C 1.914 178.550 176.600 0.060 0.000 1.052 127 K CA 1.111 57.475 56.287 0.129 0.000 0.945 127 K CB 0.048 32.581 32.500 0.056 0.000 0.722 127 K HN 0.110 nan 8.250 nan 0.000 0.443 128 K N 0.819 121.254 120.400 0.058 0.000 2.097 128 K HA -0.113 4.207 4.320 0.001 0.000 0.205 128 K C 1.593 178.221 176.600 0.046 0.000 1.050 128 K CA 1.273 57.581 56.287 0.035 0.000 0.938 128 K CB 0.008 32.524 32.500 0.026 0.000 0.718 128 K HN 0.108 nan 8.250 nan 0.000 0.442 129 D N 1.028 121.473 120.400 0.075 0.000 2.144 129 D HA -0.136 4.504 4.640 0.001 0.000 0.200 129 D C 1.843 178.198 176.300 0.093 0.000 0.978 129 D CA 0.764 54.813 54.000 0.082 0.000 0.833 129 D CB -0.031 40.830 40.800 0.101 0.000 0.961 129 D HN 0.033 nan 8.370 nan 0.000 0.470 130 L N 1.151 122.447 121.223 0.121 0.000 2.093 130 L HA -0.099 4.241 4.340 0.001 0.000 0.208 130 L C 2.024 178.904 176.870 0.017 0.000 1.085 130 L CA 1.682 56.575 54.840 0.088 0.000 0.755 130 L CB -0.393 41.696 42.059 0.050 0.000 0.904 130 L HN -0.233 nan 8.230 nan 0.000 0.435 131 K N -0.613 119.787 120.400 0.001 0.000 2.097 131 K HA -0.094 4.226 4.320 0.001 0.000 0.206 131 K C 2.056 178.654 176.600 -0.003 0.000 1.049 131 K CA 1.662 57.939 56.287 -0.016 0.000 0.933 131 K CB -0.301 32.189 32.500 -0.017 0.000 0.717 131 K HN 0.406 nan 8.250 nan 0.000 0.442 132 S N 0.525 116.232 115.700 0.013 0.000 2.359 132 S HA -0.118 4.352 4.470 0.001 0.000 0.224 132 S C 1.863 176.471 174.600 0.013 0.000 1.035 132 S CA 1.551 59.760 58.200 0.014 0.000 1.018 132 S CB -0.354 62.860 63.200 0.023 0.000 0.876 132 S HN 0.282 nan 8.310 nan 0.000 0.448 133 I N 1.629 122.211 120.570 0.020 0.000 2.286 133 I HA -0.245 3.926 4.170 0.001 0.000 0.248 133 I C 2.609 178.729 176.117 0.006 0.000 1.115 133 I CA 1.185 62.496 61.300 0.018 0.000 1.392 133 I CB -0.426 37.593 38.000 0.031 0.000 1.065 133 I HN 0.363 nan 8.210 nan 0.000 0.418 134 Q N 0.496 120.294 119.800 -0.003 0.000 2.226 134 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 134 Q C 2.096 178.088 176.000 -0.012 0.000 0.975 134 Q CA 1.012 56.806 55.803 -0.015 0.000 0.866 134 Q CB 0.032 28.752 28.738 -0.030 0.000 0.915 134 Q HN 0.394 nan 8.270 nan 0.000 0.440 135 K N 0.542 120.937 120.400 -0.008 0.000 2.103 135 K HA 0.006 4.327 4.320 0.001 0.000 0.204 135 K C 0.911 177.509 176.600 -0.004 0.000 1.052 135 K CA 0.800 57.083 56.287 -0.007 0.000 0.945 135 K CB 0.003 32.501 32.500 -0.004 0.000 0.722 135 K HN 0.038 nan 8.250 nan 0.000 0.443 136 K N 0.000 120.400 120.400 -0.000 0.000 2.780 136 K HA 0.000 4.320 4.320 0.001 0.000 0.191 136 K CA 0.000 56.288 56.287 0.001 0.000 0.838 136 K CB 0.000 32.503 32.500 0.005 0.000 1.064 136 K HN 0.000 nan 8.250 nan 0.000 0.543