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 2gyq_1_B DATA FIRST_RESID 3 DATA SEQUENCE FFSRDIQTME DLLLHGLRDI YYAEQQITKA LPKMIEQATN RDLSQGLTSH DATA SEQUENCE LEETQKQIER LDQVFKKLGQ KPSGVNCPAI DGLIKEADET AGEIADKTVL DATA SEQUENCE DAAIVANAQA VEHYEIARYG TLIAWAEELG HDDIVRFLTT NLNEEKAANT DATA SEQUENCE KLNTVAL 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 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.447 175.800 -0.588 0.000 0.967 3 F CA 0.000 57.804 58.000 -0.326 0.000 1.383 3 F CB 0.000 38.825 39.000 -0.291 0.000 1.145 4 F N -0.711 119.281 119.950 0.070 0.000 2.576 4 F HA 0.452 4.978 4.527 -0.001 0.000 0.313 4 F C 1.313 177.123 175.800 0.016 0.000 1.078 4 F CA -0.773 57.256 58.000 0.048 0.000 0.921 4 F CB 1.939 40.953 39.000 0.025 0.000 1.232 4 F HN -0.097 nan 8.300 nan 0.000 0.459 5 S N 0.429 116.258 115.700 0.215 0.000 2.368 5 S HA -0.075 4.394 4.470 -0.001 0.000 0.225 5 S C 0.912 175.567 174.600 0.092 0.000 1.030 5 S CA 1.220 59.489 58.200 0.116 0.000 0.999 5 S CB -0.158 63.094 63.200 0.086 0.000 0.844 5 S HN 0.413 nan 8.310 nan 0.000 0.459 6 R N 1.933 122.492 120.500 0.098 0.000 2.471 6 R HA 0.154 4.493 4.340 -0.001 0.000 0.292 6 R C -0.562 175.738 176.300 0.001 0.000 1.192 6 R CA -0.115 55.995 56.100 0.017 0.000 1.257 6 R CB 0.523 30.807 30.300 -0.027 0.000 1.130 6 R HN 0.318 nan 8.270 nan 0.000 0.558 7 D N 0.936 121.362 120.400 0.044 0.000 2.340 7 D HA -0.032 4.608 4.640 -0.001 0.000 0.220 7 D C 0.428 176.714 176.300 -0.025 0.000 1.039 7 D CA 0.198 54.243 54.000 0.075 0.000 0.866 7 D CB 0.273 41.158 40.800 0.143 0.000 0.913 7 D HN 0.319 nan 8.370 nan 0.000 0.523 8 I N 1.308 121.831 120.570 -0.078 0.000 2.269 8 I HA 0.119 4.289 4.170 -0.001 0.000 0.293 8 I C 0.694 176.722 176.117 -0.148 0.000 1.106 8 I CA -0.122 61.110 61.300 -0.113 0.000 1.248 8 I CB 0.883 38.786 38.000 -0.162 0.000 1.444 8 I HN -0.131 nan 8.210 nan 0.000 0.497 9 Q N 2.908 122.614 119.800 -0.156 0.000 2.392 9 Q HA 0.089 4.429 4.340 -0.001 0.000 0.219 9 Q C 0.551 176.460 176.000 -0.152 0.000 0.895 9 Q CA 0.388 56.077 55.803 -0.189 0.000 0.929 9 Q CB 0.790 29.370 28.738 -0.263 0.000 1.077 9 Q HN 0.796 nan 8.270 nan 0.000 0.532 10 T N -3.745 110.728 114.554 -0.134 0.000 2.887 10 T HA 0.330 4.680 4.350 -0.001 0.000 0.292 10 T C 0.752 175.352 174.700 -0.167 0.000 1.087 10 T CA -0.819 61.205 62.100 -0.127 0.000 1.009 10 T CB 1.099 69.914 68.868 -0.088 0.000 1.203 10 T HN -0.238 nan 8.240 nan 0.000 0.518 11 M N 0.296 119.785 119.600 -0.185 0.000 2.213 11 M HA -0.018 4.461 4.480 -0.001 0.000 0.263 11 M C 2.093 178.265 176.300 -0.214 0.000 1.062 11 M CA 1.670 56.800 55.300 -0.284 0.000 1.105 11 M CB -1.489 30.953 32.600 -0.263 0.000 1.385 11 M HN 0.951 nan 8.290 nan 0.000 0.417 12 E N 0.866 121.008 120.200 -0.096 0.000 2.077 12 E HA -0.195 4.154 4.350 -0.001 0.000 0.193 12 E C 1.437 178.019 176.600 -0.030 0.000 0.989 12 E CA 1.654 58.040 56.400 -0.023 0.000 0.800 12 E CB 0.035 29.749 29.700 0.024 0.000 0.746 12 E HN 0.359 nan 8.360 nan 0.000 0.452 13 D N -0.015 120.355 120.400 -0.050 0.000 2.117 13 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 13 D C 1.920 178.205 176.300 -0.024 0.000 0.987 13 D CA 0.765 54.751 54.000 -0.024 0.000 0.829 13 D CB -0.315 40.457 40.800 -0.047 0.000 0.961 13 D HN 0.209 nan 8.370 nan 0.000 0.460 14 L N 0.626 121.768 121.223 -0.136 0.000 2.046 14 L HA -0.102 4.238 4.340 -0.001 0.000 0.208 14 L C 2.124 178.980 176.870 -0.023 0.000 1.077 14 L CA 1.155 55.879 54.840 -0.192 0.000 0.747 14 L CB -0.628 41.118 42.059 -0.521 0.000 0.896 14 L HN 0.006 nan 8.230 nan 0.000 0.432 15 L N -1.164 120.039 121.223 -0.034 0.000 2.017 15 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 15 L C 2.296 179.266 176.870 0.165 0.000 1.073 15 L CA 1.793 56.764 54.840 0.218 0.000 0.745 15 L CB -0.773 41.378 42.059 0.153 0.000 0.894 15 L HN 0.200 nan 8.230 nan 0.000 0.432 16 L N -0.388 120.893 121.223 0.096 0.000 2.042 16 L HA -0.285 4.055 4.340 -0.001 0.000 0.210 16 L C 2.731 179.704 176.870 0.170 0.000 1.076 16 L CA 2.241 57.145 54.840 0.106 0.000 0.749 16 L CB -1.711 40.406 42.059 0.097 0.000 0.893 16 L HN 0.600 nan 8.230 nan 0.000 0.432 17 H N 0.019 119.142 119.070 0.087 0.000 2.319 17 H HA -0.150 4.405 4.556 -0.001 0.000 0.299 17 H C 1.957 177.367 175.328 0.136 0.000 1.092 17 H CA 1.843 57.949 56.048 0.097 0.000 1.302 17 H CB 0.099 29.899 29.762 0.063 0.000 1.373 17 H HN 0.316 nan 8.280 nan 0.000 0.497 18 G N 0.855 109.840 108.800 0.308 0.000 2.432 18 G HA2 -0.180 3.780 3.960 -0.001 0.000 0.219 18 G HA3 -0.180 3.780 3.960 -0.001 0.000 0.219 18 G C 2.091 177.044 174.900 0.089 0.000 1.135 18 G CA 0.641 45.883 45.100 0.236 0.000 0.767 18 G HN 0.369 nan 8.290 nan 0.000 0.550 19 L N -0.461 120.810 121.223 0.080 0.000 2.093 19 L HA 0.017 4.357 4.340 -0.001 0.000 0.208 19 L C 3.148 180.144 176.870 0.210 0.000 1.085 19 L CA 0.801 55.649 54.840 0.012 0.000 0.755 19 L CB -0.243 41.677 42.059 -0.232 0.000 0.904 19 L HN 0.135 nan 8.230 nan 0.000 0.435 20 R N -0.222 120.428 120.500 0.250 0.000 2.115 20 R HA -0.183 4.157 4.340 -0.001 0.000 0.230 20 R C 1.846 178.248 176.300 0.170 0.000 1.111 20 R CA 1.635 57.885 56.100 0.251 0.000 0.976 20 R CB -0.340 30.002 30.300 0.069 0.000 0.870 20 R HN 0.343 nan 8.270 nan 0.000 0.445 21 D N 0.607 121.029 120.400 0.037 0.000 2.097 21 D HA -0.151 4.489 4.640 -0.001 0.000 0.197 21 D C 1.653 178.066 176.300 0.189 0.000 0.984 21 D CA 0.762 54.796 54.000 0.057 0.000 0.826 21 D CB 0.075 40.871 40.800 -0.008 0.000 0.973 21 D HN 0.022 nan 8.370 nan 0.000 0.460 22 I N -0.266 120.376 120.570 0.121 0.000 2.394 22 I HA -0.136 4.034 4.170 -0.001 0.000 0.251 22 I C 1.686 177.916 176.117 0.189 0.000 1.136 22 I CA 0.941 62.281 61.300 0.067 0.000 1.425 22 I CB -0.496 37.368 38.000 -0.227 0.000 1.079 22 I HN 0.155 nan 8.210 nan 0.000 0.425 23 Y N -0.125 120.265 120.300 0.150 0.000 2.145 23 Y HA -0.362 4.188 4.550 0.000 0.000 0.286 23 Y C 2.522 178.513 175.900 0.152 0.000 1.145 23 Y CA 2.404 60.616 58.100 0.187 0.000 1.148 23 Y CB -0.848 37.787 38.460 0.292 0.000 0.981 23 Y HN 0.372 nan 8.280 nan 0.000 0.507 24 Y N 0.161 120.563 120.300 0.170 0.000 2.165 24 Y HA -0.258 4.291 4.550 -0.002 0.000 0.286 24 Y C 2.390 178.292 175.900 0.004 0.000 1.155 24 Y CA 1.869 60.002 58.100 0.054 0.000 1.164 24 Y CB -0.818 37.682 38.460 0.068 0.000 0.978 24 Y HN 0.140 nan 8.280 nan 0.000 0.513 25 A N 0.465 123.378 122.820 0.156 0.000 1.902 25 A HA -0.181 4.139 4.320 -0.001 0.000 0.217 25 A C 2.090 179.640 177.584 -0.057 0.000 1.181 25 A CA 1.858 53.930 52.037 0.057 0.000 0.623 25 A CB -0.614 18.558 19.000 0.287 0.000 0.818 25 A HN 0.567 nan 8.150 nan 0.000 0.443 26 E N 0.062 120.239 120.200 -0.037 0.000 2.077 26 E HA -0.219 4.130 4.350 -0.001 0.000 0.193 26 E C 2.177 178.665 176.600 -0.186 0.000 0.989 26 E CA 1.407 57.762 56.400 -0.076 0.000 0.800 26 E CB -0.448 29.216 29.700 -0.059 0.000 0.746 26 E HN 0.795 nan 8.360 nan 0.000 0.452 27 Q N 0.267 119.893 119.800 -0.290 0.000 2.096 27 Q HA -0.170 4.169 4.340 -0.001 0.000 0.204 27 Q C 2.223 178.050 176.000 -0.289 0.000 0.982 27 Q CA 1.089 56.707 55.803 -0.307 0.000 0.850 27 Q CB -0.033 28.498 28.738 -0.346 0.000 0.901 27 Q HN 0.206 nan 8.270 nan 0.000 0.422 28 Q N 0.297 119.865 119.800 -0.386 0.000 2.119 28 Q HA -0.083 4.257 4.340 -0.001 0.000 0.201 28 Q C 2.096 177.985 176.000 -0.185 0.000 0.972 28 Q CA 1.052 56.657 55.803 -0.331 0.000 0.847 28 Q CB -0.124 28.353 28.738 -0.435 0.000 0.903 28 Q HN 0.485 nan 8.270 nan 0.000 0.433 29 I N 1.054 121.537 120.570 -0.145 0.000 2.286 29 I HA -0.256 3.914 4.170 -0.001 0.000 0.248 29 I C 2.433 178.500 176.117 -0.082 0.000 1.115 29 I CA 1.673 62.924 61.300 -0.081 0.000 1.392 29 I CB -0.532 37.447 38.000 -0.034 0.000 1.065 29 I HN 0.269 nan 8.210 nan 0.000 0.418 30 T N -1.465 113.024 114.554 -0.109 0.000 2.881 30 T HA -0.166 4.183 4.350 -0.001 0.000 0.270 30 T C 1.774 176.425 174.700 -0.082 0.000 1.068 30 T CA 1.087 63.129 62.100 -0.096 0.000 1.131 30 T CB -0.234 68.569 68.868 -0.109 0.000 0.871 30 T HN 0.322 nan 8.240 nan 0.000 0.479 31 K N 0.871 121.214 120.400 -0.095 0.000 2.186 31 K HA 0.369 4.689 4.320 -0.001 0.000 0.202 31 K C 2.729 179.294 176.600 -0.058 0.000 1.052 31 K CA 0.833 57.074 56.287 -0.077 0.000 0.965 31 K CB -0.191 32.254 32.500 -0.093 0.000 0.746 31 K HN 0.423 nan 8.250 nan 0.000 0.457 32 A N 1.201 123.985 122.820 -0.060 0.000 1.930 32 A HA -0.020 4.299 4.320 -0.001 0.000 0.215 32 A C 2.051 179.620 177.584 -0.025 0.000 1.176 32 A CA 0.774 52.787 52.037 -0.041 0.000 0.632 32 A CB -0.479 18.494 19.000 -0.044 0.000 0.819 32 A HN 0.113 nan 8.150 nan 0.000 0.445 33 L N -0.292 120.917 121.223 -0.023 0.000 2.042 33 L HA -0.144 4.195 4.340 -0.001 0.000 0.210 33 L C -0.559 176.307 176.870 -0.006 0.000 1.076 33 L CA 1.657 56.494 54.840 -0.006 0.000 0.749 33 L CB -1.184 40.873 42.059 -0.002 0.000 0.893 33 L HN 0.246 nan 8.230 nan 0.000 0.432 34 P HA -0.185 nan 4.420 nan 0.000 0.216 34 P C 1.229 178.524 177.300 -0.009 0.000 1.150 34 P CA 1.401 64.494 63.100 -0.012 0.000 0.837 34 P CB 0.005 31.694 31.700 -0.018 0.000 0.786 35 K N -1.165 119.228 120.400 -0.011 0.000 2.057 35 K HA -0.089 4.231 4.320 -0.001 0.000 0.207 35 K C 2.229 178.826 176.600 -0.004 0.000 1.049 35 K CA 1.338 57.620 56.287 -0.009 0.000 0.931 35 K CB -0.518 31.975 32.500 -0.012 0.000 0.714 35 K HN 0.147 nan 8.250 nan 0.000 0.440 36 M N 0.782 120.381 119.600 -0.002 0.000 2.117 36 M HA -0.152 4.328 4.480 -0.001 0.000 0.262 36 M C 2.010 178.313 176.300 0.005 0.000 1.065 36 M CA 1.560 56.862 55.300 0.003 0.000 1.114 36 M CB -0.040 32.566 32.600 0.009 0.000 1.361 36 M HN 0.092 nan 8.290 nan 0.000 0.408 37 I N 0.298 120.871 120.570 0.006 0.000 2.226 37 I HA -0.309 3.860 4.170 -0.001 0.000 0.245 37 I C 2.324 178.443 176.117 0.003 0.000 1.100 37 I CA 1.723 63.026 61.300 0.006 0.000 1.374 37 I CB -0.568 37.436 38.000 0.006 0.000 1.057 37 I HN 0.427 nan 8.210 nan 0.000 0.413 38 E N 0.425 120.625 120.200 0.000 0.000 2.274 38 E HA -0.214 4.136 4.350 -0.001 0.000 0.194 38 E C 1.759 178.359 176.600 -0.000 0.000 0.996 38 E CA 0.668 57.067 56.400 -0.001 0.000 0.840 38 E CB -0.203 29.496 29.700 -0.003 0.000 0.772 38 E HN 0.504 nan 8.360 nan 0.000 0.491 39 Q N 0.620 120.420 119.800 0.000 0.000 2.389 39 Q HA 0.194 4.533 4.340 -0.001 0.000 0.204 39 Q C 0.575 176.576 176.000 0.002 0.000 0.944 39 Q CA 0.696 56.499 55.803 0.001 0.000 0.908 39 Q CB 0.453 29.191 28.738 0.000 0.000 1.002 39 Q HN 0.322 nan 8.270 nan 0.000 0.493 40 A N 0.658 123.479 122.820 0.003 0.000 2.409 40 A HA 0.266 4.585 4.320 -0.001 0.000 0.262 40 A C 0.908 178.493 177.584 0.003 0.000 1.113 40 A CA -0.023 52.017 52.037 0.004 0.000 0.790 40 A CB 0.542 19.545 19.000 0.006 0.000 1.046 40 A HN 0.103 nan 8.150 nan 0.000 0.496 41 T N 1.507 116.063 114.554 0.002 0.000 2.925 41 T HA -0.009 4.340 4.350 -0.001 0.000 0.245 41 T C 1.177 175.878 174.700 0.002 0.000 1.025 41 T CA 0.343 62.444 62.100 0.002 0.000 1.149 41 T CB -0.239 68.629 68.868 0.001 0.000 0.866 41 T HN 0.777 nan 8.240 nan 0.000 0.437 42 N N 1.825 120.527 118.700 0.002 0.000 2.365 42 N HA -0.048 4.692 4.740 -0.001 0.000 0.265 42 N C 1.020 176.531 175.510 0.003 0.000 1.288 42 N CA 0.095 53.146 53.050 0.002 0.000 0.869 42 N CB 0.792 39.280 38.487 0.002 0.000 1.071 42 N HN -0.034 nan 8.380 nan 0.000 0.480 43 R N 3.171 123.673 120.500 0.002 0.000 2.115 43 R HA -0.045 4.295 4.340 -0.001 0.000 0.230 43 R C 0.862 177.164 176.300 0.003 0.000 1.111 43 R CA 1.357 57.459 56.100 0.003 0.000 0.976 43 R CB -0.179 30.122 30.300 0.002 0.000 0.870 43 R HN 0.621 nan 8.270 nan 0.000 0.445 44 D N -0.198 120.204 120.400 0.002 0.000 2.144 44 D HA -0.153 4.487 4.640 -0.001 0.000 0.199 44 D C 1.723 178.024 176.300 0.003 0.000 0.984 44 D CA 0.901 54.902 54.000 0.002 0.000 0.834 44 D CB -0.193 40.607 40.800 0.000 0.000 0.955 44 D HN 0.135 nan 8.370 nan 0.000 0.465 45 L N 1.085 122.310 121.223 0.003 0.000 2.027 45 L HA -0.158 4.181 4.340 -0.001 0.000 0.206 45 L C 2.302 179.177 176.870 0.009 0.000 1.074 45 L CA 2.035 56.878 54.840 0.005 0.000 0.745 45 L CB -0.992 41.070 42.059 0.004 0.000 0.898 45 L HN 0.047 nan 8.230 nan 0.000 0.433 46 S N -1.737 113.968 115.700 0.008 0.000 2.368 46 S HA -0.190 4.280 4.470 -0.001 0.000 0.224 46 S C 1.886 176.493 174.600 0.013 0.000 1.029 46 S CA 0.816 59.022 58.200 0.010 0.000 0.988 46 S CB -0.637 62.567 63.200 0.007 0.000 0.838 46 S HN 0.557 nan 8.310 nan 0.000 0.462 47 Q N 1.291 121.097 119.800 0.011 0.000 2.119 47 Q HA 0.047 4.386 4.340 -0.001 0.000 0.201 47 Q C 2.444 178.456 176.000 0.019 0.000 0.972 47 Q CA 1.551 57.361 55.803 0.013 0.000 0.847 47 Q CB -1.200 27.544 28.738 0.009 0.000 0.903 47 Q HN 0.710 nan 8.270 nan 0.000 0.433 48 G N 1.055 109.865 108.800 0.017 0.000 2.446 48 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 48 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 48 G C 1.578 176.505 174.900 0.046 0.000 1.168 48 G CA 0.554 45.666 45.100 0.020 0.000 0.771 48 G HN 0.258 nan 8.290 nan 0.000 0.551 49 L N 0.327 121.577 121.223 0.044 0.000 2.046 49 L HA -0.087 4.252 4.340 -0.001 0.000 0.208 49 L C 3.189 180.101 176.870 0.070 0.000 1.077 49 L CA 1.517 56.399 54.840 0.069 0.000 0.747 49 L CB -0.777 41.309 42.059 0.045 0.000 0.896 49 L HN 0.175 nan 8.230 nan 0.000 0.432 50 T N -1.339 113.240 114.554 0.041 0.000 2.746 50 T HA -0.210 4.139 4.350 -0.001 0.000 0.267 50 T C 2.171 176.891 174.700 0.033 0.000 1.039 50 T CA 1.739 63.856 62.100 0.027 0.000 1.142 50 T CB -0.145 68.732 68.868 0.016 0.000 0.866 50 T HN 0.281 nan 8.240 nan 0.000 0.444 51 S N 0.095 115.823 115.700 0.047 0.000 2.368 51 S HA -0.210 4.260 4.470 -0.001 0.000 0.225 51 S C 2.015 176.667 174.600 0.087 0.000 1.030 51 S CA 1.546 59.778 58.200 0.053 0.000 0.999 51 S CB -0.387 62.845 63.200 0.052 0.000 0.844 51 S HN 0.635 nan 8.310 nan 0.000 0.459 52 H N 0.383 119.451 119.070 -0.004 0.000 2.462 52 H HA 0.116 4.671 4.556 -0.002 0.000 0.292 52 H C 1.808 177.135 175.328 -0.003 0.000 1.049 52 H CA 1.340 57.387 56.048 -0.002 0.000 1.334 52 H CB -0.421 29.342 29.762 0.001 0.000 1.404 52 H HN 0.360 nan 8.280 nan 0.000 0.544 53 L N 0.895 122.102 121.223 -0.027 0.000 2.046 53 L HA -0.127 4.213 4.340 -0.001 0.000 0.208 53 L C 2.283 179.097 176.870 -0.093 0.000 1.077 53 L CA 2.275 57.067 54.840 -0.079 0.000 0.747 53 L CB -0.852 41.188 42.059 -0.031 0.000 0.896 53 L HN 0.448 nan 8.230 nan 0.000 0.432 54 E N -0.600 119.568 120.200 -0.053 0.000 2.077 54 E HA -0.257 4.092 4.350 -0.001 0.000 0.193 54 E C 1.972 178.533 176.600 -0.065 0.000 0.989 54 E CA 1.506 57.880 56.400 -0.045 0.000 0.800 54 E CB -0.120 29.570 29.700 -0.017 0.000 0.746 54 E HN 0.681 nan 8.360 nan 0.000 0.452 55 E N -0.400 119.748 120.200 -0.087 0.000 2.110 55 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 55 E C 2.087 178.590 176.600 -0.163 0.000 0.988 55 E CA 1.590 57.929 56.400 -0.102 0.000 0.804 55 E CB -0.015 29.646 29.700 -0.065 0.000 0.745 55 E HN 0.261 nan 8.360 nan 0.000 0.458 56 T N 1.344 115.738 114.554 -0.267 0.000 2.788 56 T HA -0.144 4.206 4.350 -0.001 0.000 0.268 56 T C 1.777 176.406 174.700 -0.118 0.000 1.044 56 T CA 0.848 62.818 62.100 -0.217 0.000 1.139 56 T CB -0.074 68.644 68.868 -0.250 0.000 0.867 56 T HN 0.104 nan 8.240 nan 0.000 0.454 57 Q N 1.193 120.933 119.800 -0.100 0.000 2.084 57 Q HA -0.059 4.281 4.340 -0.001 0.000 0.202 57 Q C 2.303 178.279 176.000 -0.040 0.000 0.978 57 Q CA 1.265 57.028 55.803 -0.068 0.000 0.844 57 Q CB -0.242 28.464 28.738 -0.054 0.000 0.898 57 Q HN 0.548 nan 8.270 nan 0.000 0.426 58 K N 0.667 121.046 120.400 -0.035 0.000 2.097 58 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 58 K C 2.198 178.802 176.600 0.007 0.000 1.050 58 K CA 0.983 57.265 56.287 -0.007 0.000 0.938 58 K CB -0.056 32.441 32.500 -0.005 0.000 0.718 58 K HN 0.264 nan 8.250 nan 0.000 0.442 59 Q N 0.644 120.438 119.800 -0.010 0.000 2.135 59 Q HA -0.141 4.198 4.340 -0.001 0.000 0.204 59 Q C 2.114 178.152 176.000 0.063 0.000 0.981 59 Q CA 1.272 57.087 55.803 0.020 0.000 0.856 59 Q CB -0.178 28.565 28.738 0.008 0.000 0.902 59 Q HN 0.354 nan 8.270 nan 0.000 0.425 60 I N 0.681 121.263 120.570 0.020 0.000 2.252 60 I HA -0.261 3.909 4.170 -0.001 0.000 0.245 60 I C 1.991 178.183 176.117 0.126 0.000 1.102 60 I CA 1.215 62.531 61.300 0.027 0.000 1.385 60 I CB -0.235 37.694 38.000 -0.119 0.000 1.064 60 I HN 0.219 nan 8.210 nan 0.000 0.414 61 E N 0.644 120.886 120.200 0.070 0.000 2.110 61 E HA -0.218 4.132 4.350 -0.001 0.000 0.193 61 E C 2.333 178.961 176.600 0.046 0.000 0.988 61 E CA 0.992 57.432 56.400 0.066 0.000 0.804 61 E CB -0.078 29.646 29.700 0.040 0.000 0.745 61 E HN 0.452 nan 8.360 nan 0.000 0.458 62 R N 0.404 120.937 120.500 0.055 0.000 2.092 62 R HA -0.066 4.273 4.340 -0.001 0.000 0.231 62 R C 2.473 178.741 176.300 -0.052 0.000 1.119 62 R CA 0.818 56.931 56.100 0.022 0.000 0.970 62 R CB -0.307 30.083 30.300 0.151 0.000 0.864 62 R HN 0.184 nan 8.270 nan 0.000 0.440 63 L N 0.848 122.134 121.223 0.104 0.000 2.083 63 L HA -0.198 4.142 4.340 -0.001 0.000 0.209 63 L C 1.708 178.677 176.870 0.164 0.000 1.083 63 L CA 1.070 56.002 54.840 0.154 0.000 0.752 63 L CB -0.463 41.855 42.059 0.431 0.000 0.899 63 L HN 0.125 nan 8.230 nan 0.000 0.433 64 D N -0.425 120.107 120.400 0.219 0.000 2.123 64 D HA -0.190 4.450 4.640 -0.001 0.000 0.196 64 D C 2.356 178.644 176.300 -0.020 0.000 0.992 64 D CA 0.994 55.084 54.000 0.150 0.000 0.833 64 D CB -0.126 40.745 40.800 0.118 0.000 0.954 64 D HN 0.267 nan 8.370 nan 0.000 0.455 65 Q N 0.328 120.003 119.800 -0.209 0.000 2.124 65 Q HA -0.069 4.271 4.340 -0.001 0.000 0.202 65 Q C 2.548 178.219 176.000 -0.548 0.000 0.977 65 Q CA 0.408 55.923 55.803 -0.480 0.000 0.850 65 Q CB -0.595 27.571 28.738 -0.953 0.000 0.901 65 Q HN 0.233 nan 8.270 nan 0.000 0.429 66 V N 0.628 120.225 119.914 -0.529 0.000 2.255 66 V HA -0.257 3.862 4.120 -0.001 0.000 0.247 66 V C 2.103 178.037 176.094 -0.266 0.000 1.051 66 V CA 1.840 63.925 62.300 -0.359 0.000 1.018 66 V CB -0.748 30.884 31.823 -0.319 0.000 0.641 66 V HN 0.158 nan 8.190 nan 0.000 0.445 67 F N 0.542 120.395 119.950 -0.161 0.000 2.126 67 F HA -0.184 4.342 4.527 -0.001 0.000 0.299 67 F C 2.445 178.175 175.800 -0.117 0.000 1.096 67 F CA 2.152 60.064 58.000 -0.146 0.000 1.255 67 F CB -0.580 38.303 39.000 -0.195 0.000 0.997 67 F HN 0.066 nan 8.300 nan 0.000 0.479 68 K N 0.527 120.957 120.400 0.050 0.000 2.063 68 K HA -0.263 4.057 4.320 -0.001 0.000 0.208 68 K C 2.189 178.793 176.600 0.006 0.000 1.048 68 K CA 1.643 57.936 56.287 0.010 0.000 0.928 68 K CB -0.126 32.358 32.500 -0.028 0.000 0.713 68 K HN -0.027 nan 8.250 nan 0.000 0.442 69 K N 0.933 121.320 120.400 -0.022 0.000 2.211 69 K HA -0.022 4.297 4.320 -0.001 0.000 0.203 69 K C 1.702 178.328 176.600 0.043 0.000 1.050 69 K CA 1.033 57.337 56.287 0.028 0.000 0.945 69 K CB -0.010 32.528 32.500 0.064 0.000 0.732 69 K HN 0.218 nan 8.250 nan 0.000 0.451 70 L N -1.273 119.952 121.223 0.004 0.000 2.492 70 L HA 0.153 4.492 4.340 -0.001 0.000 0.223 70 L C 1.033 177.933 176.870 0.050 0.000 1.132 70 L CA 0.548 55.391 54.840 0.004 0.000 0.850 70 L CB -0.040 41.977 42.059 -0.070 0.000 0.966 70 L HN 0.531 nan 8.230 nan 0.000 0.454 71 G N 0.377 109.208 108.800 0.052 0.000 2.134 71 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.209 71 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.209 71 G C 0.018 174.943 174.900 0.041 0.000 0.993 71 G CA 0.284 45.412 45.100 0.047 0.000 0.669 71 G HN 0.487 nan 8.290 nan 0.000 0.519 72 Q N -1.056 118.777 119.800 0.055 0.000 2.553 72 Q HA 0.800 5.140 4.340 -0.001 0.000 0.293 72 Q C -0.753 175.233 176.000 -0.023 0.000 1.038 72 Q CA -1.312 54.501 55.803 0.017 0.000 0.777 72 Q CB 1.326 30.070 28.738 0.010 0.000 1.487 72 Q HN -0.071 nan 8.270 nan 0.000 0.426 73 K N 1.083 121.423 120.400 -0.101 0.000 2.202 73 K HA 0.400 4.720 4.320 -0.001 0.000 0.264 73 K C -2.327 174.013 176.600 -0.433 0.000 1.010 73 K CA -1.961 54.221 56.287 -0.176 0.000 0.940 73 K CB 0.155 32.572 32.500 -0.139 0.000 0.983 73 K HN 0.513 nan 8.250 nan 0.000 0.475 74 P HA 0.093 nan 4.420 nan 0.000 0.271 74 P C -0.614 176.081 177.300 -1.007 0.000 1.218 74 P CA -0.182 62.167 63.100 -1.251 0.000 0.780 74 P CB 0.747 31.924 31.700 -0.872 0.000 0.901 75 S N 0.182 115.135 115.700 -1.245 0.000 2.565 75 S HA 0.791 5.260 4.470 -0.001 0.000 0.269 75 S C -0.616 173.804 174.600 -0.299 0.000 1.153 75 S CA -0.754 57.128 58.200 -0.530 0.000 0.835 75 S CB 1.363 64.362 63.200 -0.335 0.000 1.122 75 S HN 0.562 nan 8.310 nan 0.000 0.462 76 G N -0.439 108.384 108.800 0.039 0.000 2.489 76 G HA2 0.741 4.701 3.960 -0.001 0.000 0.327 76 G HA3 0.741 4.701 3.960 -0.001 0.000 0.327 76 G C -1.472 173.458 174.900 0.050 0.000 1.189 76 G CA -0.941 44.285 45.100 0.210 0.000 0.962 76 G HN 1.178 nan 8.290 nan 0.000 0.486 77 V N 0.563 120.471 119.914 -0.009 0.000 2.876 77 V HA 0.446 4.565 4.120 -0.001 0.000 0.312 77 V C -0.081 175.780 176.094 -0.389 0.000 1.085 77 V CA -1.259 60.942 62.300 -0.165 0.000 0.945 77 V CB 1.946 33.644 31.823 -0.209 0.000 1.017 77 V HN 0.874 nan 8.190 nan 0.000 0.428 78 N N 3.412 121.800 118.700 -0.521 0.000 2.412 78 N HA -0.016 4.724 4.740 -0.001 0.000 0.254 78 N C -0.676 174.516 175.510 -0.530 0.000 1.232 78 N CA 0.333 52.840 53.050 -0.904 0.000 0.880 78 N CB 0.694 38.882 38.487 -0.498 0.000 1.076 78 N HN 0.760 nan 8.380 nan 0.000 0.458 79 C N 7.040 126.040 119.300 -0.500 0.000 2.301 79 C HA 0.440 4.900 4.460 -0.001 0.000 0.313 79 C C -1.392 173.617 174.990 0.033 0.000 1.121 79 C CA -1.978 57.030 59.018 -0.017 0.000 1.507 79 C CB 0.216 28.105 27.740 0.249 0.000 1.975 79 C HN 0.649 nan 8.230 nan 0.000 0.425 80 P HA -0.067 nan 4.420 nan 0.000 0.220 80 P C 1.481 178.788 177.300 0.012 0.000 1.148 80 P CA 1.742 64.852 63.100 0.016 0.000 0.803 80 P CB 0.196 31.906 31.700 0.018 0.000 0.782 81 A N -0.658 122.173 122.820 0.018 0.000 1.873 81 A HA -0.168 4.152 4.320 -0.001 0.000 0.215 81 A C 2.143 179.599 177.584 -0.214 0.000 1.186 81 A CA 1.378 53.391 52.037 -0.040 0.000 0.616 81 A CB -1.533 17.512 19.000 0.074 0.000 0.823 81 A HN 0.133 nan 8.150 nan 0.000 0.442 82 I N 0.189 120.574 120.570 -0.309 0.000 2.439 82 I HA -0.153 4.017 4.170 -0.001 0.000 0.251 82 I C 1.385 177.425 176.117 -0.129 0.000 1.139 82 I CA 1.515 62.593 61.300 -0.370 0.000 1.438 82 I CB -0.305 37.505 38.000 -0.318 0.000 1.085 82 I HN 0.236 nan 8.210 nan 0.000 0.427 83 D N 0.284 120.679 120.400 -0.009 0.000 2.117 83 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 83 D C 2.219 178.510 176.300 -0.016 0.000 0.987 83 D CA 1.479 55.493 54.000 0.024 0.000 0.829 83 D CB -0.678 40.163 40.800 0.069 0.000 0.961 83 D HN 0.467 nan 8.370 nan 0.000 0.460 84 G N 0.457 109.240 108.800 -0.028 0.000 2.402 84 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.216 84 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.216 84 G C 1.793 176.670 174.900 -0.038 0.000 1.162 84 G CA 0.196 45.282 45.100 -0.025 0.000 0.777 84 G HN 0.237 nan 8.290 nan 0.000 0.539 85 L N 0.065 121.245 121.223 -0.071 0.000 2.046 85 L HA -0.014 4.325 4.340 -0.001 0.000 0.208 85 L C 2.829 179.669 176.870 -0.050 0.000 1.077 85 L CA 0.802 55.602 54.840 -0.068 0.000 0.747 85 L CB -0.259 41.727 42.059 -0.122 0.000 0.896 85 L HN 0.198 nan 8.230 nan 0.000 0.432 86 I N -0.431 120.104 120.570 -0.058 0.000 2.252 86 I HA -0.296 3.873 4.170 -0.001 0.000 0.245 86 I C 2.657 178.759 176.117 -0.025 0.000 1.102 86 I CA 1.181 62.456 61.300 -0.041 0.000 1.385 86 I CB -0.281 37.689 38.000 -0.050 0.000 1.064 86 I HN 0.242 nan 8.210 nan 0.000 0.414 87 K N 1.326 121.714 120.400 -0.020 0.000 2.026 87 K HA -0.277 4.042 4.320 -0.001 0.000 0.208 87 K C 2.093 178.687 176.600 -0.010 0.000 1.048 87 K CA 1.945 58.226 56.287 -0.011 0.000 0.929 87 K CB -0.108 32.388 32.500 -0.007 0.000 0.713 87 K HN 0.262 nan 8.250 nan 0.000 0.439 88 E N -0.107 120.085 120.200 -0.012 0.000 2.077 88 E HA -0.211 4.139 4.350 -0.001 0.000 0.193 88 E C 1.781 178.376 176.600 -0.007 0.000 0.989 88 E CA 1.228 57.623 56.400 -0.009 0.000 0.800 88 E CB -0.173 29.521 29.700 -0.009 0.000 0.746 88 E HN 0.449 nan 8.360 nan 0.000 0.452 89 A N 1.129 123.944 122.820 -0.009 0.000 1.877 89 A HA -0.222 4.098 4.320 -0.001 0.000 0.216 89 A C 1.875 179.456 177.584 -0.006 0.000 1.186 89 A CA 1.881 53.914 52.037 -0.006 0.000 0.620 89 A CB -0.635 18.361 19.000 -0.007 0.000 0.822 89 A HN 0.291 nan 8.150 nan 0.000 0.443 90 D N -0.228 120.167 120.400 -0.008 0.000 2.092 90 D HA -0.146 4.494 4.640 -0.001 0.000 0.193 90 D C 1.999 178.296 176.300 -0.005 0.000 0.994 90 D CA 1.669 55.665 54.000 -0.007 0.000 0.828 90 D CB -0.415 40.380 40.800 -0.008 0.000 0.963 90 D HN 0.659 nan 8.370 nan 0.000 0.450 91 E N -0.231 119.966 120.200 -0.004 0.000 2.072 91 E HA -0.092 4.257 4.350 -0.001 0.000 0.191 91 E C 2.084 178.682 176.600 -0.002 0.000 0.985 91 E CA 1.143 57.541 56.400 -0.003 0.000 0.801 91 E CB -0.035 29.663 29.700 -0.003 0.000 0.750 91 E HN 0.188 nan 8.360 nan 0.000 0.452 92 T N 1.083 115.636 114.554 -0.002 0.000 2.746 92 T HA -0.156 4.193 4.350 -0.001 0.000 0.267 92 T C 2.038 176.737 174.700 -0.001 0.000 1.039 92 T CA 1.184 63.282 62.100 -0.002 0.000 1.142 92 T CB -0.256 68.611 68.868 -0.001 0.000 0.866 92 T HN 0.243 nan 8.240 nan 0.000 0.444 93 A N 1.514 124.333 122.820 -0.001 0.000 1.908 93 A HA 0.028 4.348 4.320 -0.001 0.000 0.218 93 A C 2.634 180.218 177.584 -0.001 0.000 1.181 93 A CA 1.934 53.970 52.037 -0.001 0.000 0.627 93 A CB -1.409 17.590 19.000 -0.001 0.000 0.818 93 A HN 0.525 nan 8.150 nan 0.000 0.445 94 G N -0.781 108.018 108.800 -0.002 0.000 2.470 94 G HA2 -0.161 3.799 3.960 -0.001 0.000 0.220 94 G HA3 -0.161 3.799 3.960 -0.001 0.000 0.220 94 G C 1.277 176.176 174.900 -0.001 0.000 1.121 94 G CA 0.900 45.999 45.100 -0.001 0.000 0.766 94 G HN 0.696 nan 8.290 nan 0.000 0.553 95 E N -0.612 119.588 120.200 -0.001 0.000 2.481 95 E HA 0.161 4.511 4.350 -0.001 0.000 0.195 95 E C 0.223 176.823 176.600 -0.001 0.000 1.047 95 E CA -0.166 56.233 56.400 -0.001 0.000 0.867 95 E CB 0.280 29.979 29.700 -0.001 0.000 0.858 95 E HN 0.398 nan 8.360 nan 0.000 0.513 96 I N 0.350 120.920 120.570 -0.001 0.000 2.377 96 I HA 0.167 4.337 4.170 -0.001 0.000 0.293 96 I C 0.800 176.916 176.117 -0.000 0.000 0.987 96 I CA -0.370 60.930 61.300 -0.000 0.000 1.185 96 I CB 1.787 39.787 38.000 -0.000 0.000 1.341 96 I HN -0.055 nan 8.210 nan 0.000 0.455 97 A N 4.071 126.891 122.820 -0.000 0.000 2.044 97 A HA 0.015 4.335 4.320 -0.001 0.000 0.213 97 A C 0.711 178.295 177.584 -0.000 0.000 1.169 97 A CA 0.554 52.591 52.037 -0.000 0.000 0.724 97 A CB 0.004 19.003 19.000 -0.000 0.000 0.840 97 A HN 0.713 nan 8.150 nan 0.000 0.463 98 D N 0.081 120.481 120.400 -0.000 0.000 2.217 98 D HA 0.175 4.815 4.640 -0.001 0.000 0.243 98 D C 0.946 177.246 176.300 0.000 0.000 1.054 98 D CA -0.309 53.691 54.000 0.000 0.000 0.838 98 D CB 1.347 42.148 40.800 0.000 0.000 1.162 98 D HN 0.335 nan 8.370 nan 0.000 0.472 99 K N 1.733 122.133 120.400 0.000 0.000 2.147 99 K HA -0.100 4.219 4.320 -0.001 0.000 0.205 99 K C 1.270 177.871 176.600 0.001 0.000 1.049 99 K CA 1.046 57.333 56.287 0.001 0.000 0.936 99 K CB -0.149 32.351 32.500 0.000 0.000 0.722 99 K HN 0.210 nan 8.250 nan 0.000 0.446 100 T N 1.161 115.715 114.554 0.001 0.000 2.857 100 T HA -0.021 4.328 4.350 -0.001 0.000 0.266 100 T C 1.969 176.669 174.700 0.001 0.000 1.048 100 T CA 1.067 63.168 62.100 0.001 0.000 1.139 100 T CB -0.060 68.808 68.868 0.001 0.000 0.874 100 T HN 0.048 nan 8.240 nan 0.000 0.455 101 V N 1.787 121.701 119.914 0.001 0.000 2.343 101 V HA -0.104 4.015 4.120 -0.001 0.000 0.247 101 V C 2.391 178.485 176.094 0.001 0.000 1.051 101 V CA 1.203 63.504 62.300 0.001 0.000 1.036 101 V CB -0.659 31.165 31.823 0.000 0.000 0.654 101 V HN 0.337 nan 8.190 nan 0.000 0.451 102 L N 0.586 121.809 121.223 0.001 0.000 2.017 102 L HA -0.177 4.163 4.340 -0.001 0.000 0.208 102 L C 2.057 178.928 176.870 0.002 0.000 1.073 102 L CA 2.100 56.940 54.840 0.001 0.000 0.745 102 L CB -1.019 41.041 42.059 0.001 0.000 0.894 102 L HN 0.286 nan 8.230 nan 0.000 0.432 103 D N -0.117 120.284 120.400 0.002 0.000 2.123 103 D HA -0.157 4.482 4.640 -0.001 0.000 0.196 103 D C 2.226 178.528 176.300 0.004 0.000 0.992 103 D CA 1.517 55.519 54.000 0.003 0.000 0.833 103 D CB -0.237 40.565 40.800 0.003 0.000 0.954 103 D HN 0.502 nan 8.370 nan 0.000 0.455 104 A N 0.908 123.730 122.820 0.003 0.000 1.908 104 A HA -0.098 4.221 4.320 -0.001 0.000 0.218 104 A C 2.301 179.888 177.584 0.004 0.000 1.181 104 A CA 2.346 54.385 52.037 0.003 0.000 0.627 104 A CB -0.706 18.296 19.000 0.002 0.000 0.818 104 A HN 0.249 nan 8.150 nan 0.000 0.445 105 A N -0.362 122.460 122.820 0.004 0.000 1.930 105 A HA 0.005 4.324 4.320 -0.001 0.000 0.217 105 A C 2.106 179.694 177.584 0.006 0.000 1.175 105 A CA 1.353 53.392 52.037 0.004 0.000 0.627 105 A CB -0.524 18.478 19.000 0.002 0.000 0.815 105 A HN 0.493 nan 8.150 nan 0.000 0.443 106 I N -0.553 120.020 120.570 0.006 0.000 2.202 106 I HA -0.203 3.967 4.170 -0.001 0.000 0.242 106 I C 2.352 178.476 176.117 0.012 0.000 1.091 106 I CA 1.009 62.314 61.300 0.009 0.000 1.368 106 I CB -0.299 37.706 38.000 0.008 0.000 1.058 106 I HN 0.145 nan 8.210 nan 0.000 0.410 107 V N 1.109 121.029 119.914 0.010 0.000 2.287 107 V HA -0.338 3.781 4.120 -0.001 0.000 0.248 107 V C 2.716 178.821 176.094 0.018 0.000 1.053 107 V CA 2.170 64.478 62.300 0.012 0.000 1.027 107 V CB -1.038 30.790 31.823 0.008 0.000 0.646 107 V HN 0.513 nan 8.190 nan 0.000 0.447 108 A N 0.246 123.075 122.820 0.016 0.000 1.902 108 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 108 A C 2.057 179.656 177.584 0.026 0.000 1.181 108 A CA 2.005 54.053 52.037 0.018 0.000 0.623 108 A CB -0.628 18.378 19.000 0.009 0.000 0.818 108 A HN 0.605 nan 8.150 nan 0.000 0.443 109 N N 0.441 119.154 118.700 0.021 0.000 2.188 109 N HA -0.059 4.681 4.740 -0.001 0.000 0.184 109 N C 1.883 177.415 175.510 0.037 0.000 1.018 109 N CA 1.452 54.516 53.050 0.023 0.000 0.858 109 N CB -0.597 37.897 38.487 0.012 0.000 0.989 109 N HN 0.458 nan 8.380 nan 0.000 0.426 110 A N 1.290 124.132 122.820 0.036 0.000 1.902 110 A HA -0.183 4.137 4.320 -0.001 0.000 0.217 110 A C 2.175 179.797 177.584 0.063 0.000 1.181 110 A CA 1.338 53.402 52.037 0.046 0.000 0.623 110 A CB -0.599 18.419 19.000 0.031 0.000 0.818 110 A HN 0.328 nan 8.150 nan 0.000 0.443 111 Q N -0.733 119.109 119.800 0.070 0.000 2.084 111 Q HA -0.082 4.257 4.340 -0.001 0.000 0.202 111 Q C 2.419 178.547 176.000 0.214 0.000 0.978 111 Q CA 1.362 57.242 55.803 0.129 0.000 0.844 111 Q CB -0.382 28.430 28.738 0.124 0.000 0.898 111 Q HN 0.695 nan 8.270 nan 0.000 0.426 112 A N 0.213 123.115 122.820 0.137 0.000 1.902 112 A HA -0.140 4.180 4.320 -0.001 0.000 0.217 112 A C 2.314 180.006 177.584 0.182 0.000 1.181 112 A CA 1.296 53.414 52.037 0.136 0.000 0.623 112 A CB -0.677 18.360 19.000 0.062 0.000 0.818 112 A HN 0.212 nan 8.150 nan 0.000 0.443 113 V N 0.457 120.453 119.914 0.137 0.000 2.295 113 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 113 V C 2.567 178.803 176.094 0.237 0.000 1.049 113 V CA 2.148 64.546 62.300 0.163 0.000 1.024 113 V CB -0.770 31.113 31.823 0.100 0.000 0.648 113 V HN 0.527 nan 8.190 nan 0.000 0.447 114 E N -0.630 119.667 120.200 0.162 0.000 2.085 114 E HA -0.227 4.123 4.350 -0.001 0.000 0.194 114 E C 2.161 178.790 176.600 0.048 0.000 0.994 114 E CA 1.389 57.845 56.400 0.094 0.000 0.801 114 E CB -0.538 29.151 29.700 -0.018 0.000 0.743 114 E HN 0.680 nan 8.360 nan 0.000 0.453 115 H N -0.684 118.442 119.070 0.094 0.000 2.387 115 H HA -0.146 4.410 4.556 -0.001 0.000 0.299 115 H C 2.080 177.461 175.328 0.088 0.000 1.090 115 H CA 1.553 57.645 56.048 0.074 0.000 1.332 115 H CB -0.292 29.507 29.762 0.061 0.000 1.386 115 H HN 0.282 nan 8.280 nan 0.000 0.516 116 Y N 2.114 122.493 120.300 0.132 0.000 2.128 116 Y HA -0.213 4.338 4.550 0.002 0.000 0.284 116 Y C 2.281 178.200 175.900 0.032 0.000 1.154 116 Y CA 1.789 59.930 58.100 0.069 0.000 1.149 116 Y CB -0.214 38.281 38.460 0.058 0.000 0.976 116 Y HN 0.136 nan 8.280 nan 0.000 0.505 117 E N 0.361 120.528 120.200 -0.055 0.000 2.077 117 E HA -0.193 4.157 4.350 -0.001 0.000 0.193 117 E C 2.259 178.837 176.600 -0.037 0.000 0.989 117 E CA 1.633 57.965 56.400 -0.113 0.000 0.800 117 E CB -0.250 29.576 29.700 0.209 0.000 0.746 117 E HN 0.582 nan 8.360 nan 0.000 0.452 118 I N 1.239 121.806 120.570 -0.006 0.000 2.226 118 I HA -0.280 3.890 4.170 -0.001 0.000 0.245 118 I C 2.597 178.679 176.117 -0.058 0.000 1.100 118 I CA 0.965 62.257 61.300 -0.012 0.000 1.374 118 I CB -0.335 37.610 38.000 -0.091 0.000 1.057 118 I HN 0.079 nan 8.210 nan 0.000 0.413 119 A N 0.827 123.587 122.820 -0.100 0.000 1.883 119 A HA -0.203 4.116 4.320 -0.001 0.000 0.217 119 A C 2.375 179.817 177.584 -0.237 0.000 1.186 119 A CA 1.479 53.435 52.037 -0.135 0.000 0.624 119 A CB -0.436 18.501 19.000 -0.105 0.000 0.822 119 A HN 0.233 nan 8.150 nan 0.000 0.444 120 R N -1.328 118.945 120.500 -0.379 0.000 2.073 120 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 120 R C 1.982 178.045 176.300 -0.395 0.000 1.134 120 R CA 1.663 57.483 56.100 -0.468 0.000 0.952 120 R CB -1.255 28.637 30.300 -0.680 0.000 0.850 120 R HN 0.680 nan 8.270 nan 0.000 0.433 121 Y N 0.471 120.645 120.300 -0.210 0.000 2.224 121 Y HA -0.084 4.465 4.550 -0.001 0.000 0.289 121 Y C 2.575 178.374 175.900 -0.168 0.000 1.146 121 Y CA 1.431 59.440 58.100 -0.152 0.000 1.182 121 Y CB -0.977 37.423 38.460 -0.100 0.000 0.983 121 Y HN 0.211 nan 8.280 nan 0.000 0.524 122 G N -1.237 107.546 108.800 -0.029 0.000 2.418 122 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.217 122 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.217 122 G C 1.796 176.577 174.900 -0.198 0.000 1.158 122 G CA 1.638 46.687 45.100 -0.085 0.000 0.771 122 G HN 0.330 nan 8.290 nan 0.000 0.545 123 T N 1.246 115.598 114.554 -0.337 0.000 2.708 123 T HA -0.033 4.317 4.350 -0.001 0.000 0.266 123 T C 2.442 176.665 174.700 -0.795 0.000 1.037 123 T CA 0.980 62.678 62.100 -0.669 0.000 1.146 123 T CB -0.209 68.175 68.868 -0.807 0.000 0.865 123 T HN 0.148 nan 8.240 nan 0.000 0.435 124 L N 0.106 121.044 121.223 -0.475 0.000 2.093 124 L HA -0.004 4.335 4.340 -0.001 0.000 0.208 124 L C 2.412 179.261 176.870 -0.035 0.000 1.085 124 L CA 1.062 55.778 54.840 -0.207 0.000 0.755 124 L CB -0.528 41.475 42.059 -0.094 0.000 0.904 124 L HN 0.265 nan 8.230 nan 0.000 0.435 125 I N -0.116 120.432 120.570 -0.037 0.000 2.179 125 I HA -0.287 3.882 4.170 -0.001 0.000 0.242 125 I C 2.807 178.940 176.117 0.026 0.000 1.088 125 I CA 1.225 62.535 61.300 0.018 0.000 1.357 125 I CB -0.441 37.565 38.000 0.010 0.000 1.051 125 I HN 0.194 nan 8.210 nan 0.000 0.409 126 A N 0.464 123.260 122.820 -0.039 0.000 1.877 126 A HA -0.210 4.110 4.320 -0.001 0.000 0.216 126 A C 2.041 179.731 177.584 0.177 0.000 1.186 126 A CA 1.376 53.425 52.037 0.019 0.000 0.620 126 A CB -0.920 18.050 19.000 -0.050 0.000 0.822 126 A HN 0.504 nan 8.150 nan 0.000 0.443 127 W N -0.337 120.979 121.300 0.027 0.000 2.355 127 W HA -0.066 4.594 4.660 -0.001 0.000 0.309 127 W C 2.858 179.408 176.519 0.051 0.000 1.206 127 W CA 0.772 58.136 57.345 0.032 0.000 1.284 127 W CB -1.364 28.111 29.460 0.025 0.000 1.145 127 W HN 0.445 nan 8.180 nan 0.000 0.502 128 A N 0.328 123.328 122.820 0.299 0.000 1.883 128 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 128 A C 1.995 179.697 177.584 0.197 0.000 1.186 128 A CA 1.858 54.035 52.037 0.235 0.000 0.624 128 A CB -0.706 18.398 19.000 0.174 0.000 0.822 128 A HN 0.192 nan 8.150 nan 0.000 0.444 129 E N -0.453 119.835 120.200 0.147 0.000 2.058 129 E HA -0.241 4.109 4.350 -0.001 0.000 0.194 129 E C 2.025 178.682 176.600 0.094 0.000 0.997 129 E CA 1.484 57.944 56.400 0.101 0.000 0.801 129 E CB -0.383 29.362 29.700 0.076 0.000 0.746 129 E HN 0.886 nan 8.360 nan 0.000 0.450 130 E N 0.677 120.950 120.200 0.121 0.000 2.153 130 E HA -0.154 4.195 4.350 -0.001 0.000 0.194 130 E C 1.880 178.522 176.600 0.069 0.000 0.988 130 E CA 0.625 57.082 56.400 0.096 0.000 0.811 130 E CB -0.012 29.765 29.700 0.128 0.000 0.746 130 E HN 0.190 nan 8.360 nan 0.000 0.466 131 L N -0.168 121.113 121.223 0.096 0.000 2.591 131 L HA 0.207 4.547 4.340 -0.001 0.000 0.228 131 L C 1.255 178.119 176.870 -0.009 0.000 1.133 131 L CA 0.360 55.243 54.840 0.071 0.000 0.880 131 L CB 0.245 42.403 42.059 0.165 0.000 1.033 131 L HN 0.425 nan 8.230 nan 0.000 0.450 132 G N -0.442 108.355 108.800 -0.005 0.000 2.160 132 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.251 132 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.251 132 G C 0.347 175.163 174.900 -0.139 0.000 1.008 132 G CA -0.144 44.914 45.100 -0.071 0.000 0.724 132 G HN 0.467 nan 8.290 nan 0.000 0.514 133 H N 0.992 120.088 119.070 0.044 0.000 2.638 133 H HA 0.141 4.697 4.556 -0.000 0.000 0.293 133 H C 1.287 176.645 175.328 0.049 0.000 1.316 133 H CA 0.072 56.149 56.048 0.049 0.000 1.099 133 H CB 0.171 29.968 29.762 0.057 0.000 1.515 133 H HN 0.443 nan 8.280 nan 0.000 0.505 134 D N 0.679 121.143 120.400 0.107 0.000 2.221 134 D HA -0.171 4.469 4.640 -0.001 0.000 0.204 134 D C 1.573 177.924 176.300 0.085 0.000 0.982 134 D CA 1.016 55.061 54.000 0.076 0.000 0.857 134 D CB 0.168 40.988 40.800 0.034 0.000 0.934 134 D HN 0.603 nan 8.370 nan 0.000 0.475 135 D N 1.842 122.317 120.400 0.125 0.000 2.158 135 D HA -0.199 4.441 4.640 -0.001 0.000 0.197 135 D C 2.227 178.642 176.300 0.192 0.000 0.995 135 D CA 0.826 54.912 54.000 0.143 0.000 0.846 135 D CB -0.911 39.994 40.800 0.175 0.000 0.941 135 D HN 0.498 nan 8.370 nan 0.000 0.456 136 I N -2.285 118.411 120.570 0.210 0.000 3.603 136 I HA 0.043 4.213 4.170 -0.001 0.000 0.297 136 I C 1.777 178.015 176.117 0.200 0.000 1.269 136 I CA -0.071 61.382 61.300 0.255 0.000 1.361 136 I CB 0.044 38.105 38.000 0.102 0.000 1.063 136 I HN -0.198 nan 8.210 nan 0.000 0.448 137 V N 3.314 123.292 119.914 0.106 0.000 2.490 137 V HA -0.254 3.866 4.120 -0.001 0.000 0.250 137 V C 2.925 179.004 176.094 -0.024 0.000 1.061 137 V CA 2.401 64.731 62.300 0.050 0.000 1.064 137 V CB -1.021 30.824 31.823 0.036 0.000 0.670 137 V HN 0.591 nan 8.190 nan 0.000 0.461 138 R N -0.088 120.337 120.500 -0.126 0.000 2.091 138 R HA -0.189 4.150 4.340 -0.001 0.000 0.238 138 R C 2.233 178.339 176.300 -0.322 0.000 1.136 138 R CA 2.052 57.975 56.100 -0.296 0.000 0.959 138 R CB -1.001 29.001 30.300 -0.497 0.000 0.856 138 R HN 0.438 nan 8.270 nan 0.000 0.437 139 F N 1.731 121.665 119.950 -0.027 0.000 2.128 139 F HA 0.034 4.560 4.527 -0.001 0.000 0.295 139 F C 2.448 178.201 175.800 -0.078 0.000 1.100 139 F CA 0.846 58.822 58.000 -0.039 0.000 1.260 139 F CB -0.588 38.401 39.000 -0.019 0.000 1.009 139 F HN -0.149 nan 8.300 nan 0.000 0.476 140 L N -0.665 120.637 121.223 0.132 0.000 2.046 140 L HA -0.209 4.130 4.340 -0.001 0.000 0.208 140 L C 2.344 179.127 176.870 -0.144 0.000 1.077 140 L CA 1.613 56.466 54.840 0.022 0.000 0.747 140 L CB -1.255 40.883 42.059 0.132 0.000 0.896 140 L HN 0.156 nan 8.230 nan 0.000 0.432 141 T N -1.245 113.256 114.554 -0.087 0.000 2.788 141 T HA -0.159 4.190 4.350 -0.001 0.000 0.268 141 T C 1.914 176.527 174.700 -0.145 0.000 1.044 141 T CA 1.805 63.837 62.100 -0.112 0.000 1.139 141 T CB -0.257 68.562 68.868 -0.082 0.000 0.867 141 T HN 0.357 nan 8.240 nan 0.000 0.454 142 T N 2.420 116.897 114.554 -0.129 0.000 2.746 142 T HA -0.114 4.236 4.350 -0.001 0.000 0.267 142 T C 2.037 176.641 174.700 -0.160 0.000 1.039 142 T CA 1.179 63.213 62.100 -0.110 0.000 1.142 142 T CB -0.399 68.430 68.868 -0.065 0.000 0.866 142 T HN 0.305 nan 8.240 nan 0.000 0.444 143 N N 1.229 119.767 118.700 -0.269 0.000 2.084 143 N HA -0.034 4.706 4.740 -0.001 0.000 0.190 143 N C 1.701 176.907 175.510 -0.505 0.000 1.030 143 N CA 0.633 53.414 53.050 -0.449 0.000 0.849 143 N CB -0.807 37.187 38.487 -0.822 0.000 1.012 143 N HN 0.201 nan 8.380 nan 0.000 0.423 144 L N 1.428 122.300 121.223 -0.584 0.000 2.013 144 L HA -0.136 4.204 4.340 -0.001 0.000 0.212 144 L C 1.419 178.199 176.870 -0.150 0.000 1.073 144 L CA 1.820 56.477 54.840 -0.305 0.000 0.753 144 L CB -0.872 41.085 42.059 -0.169 0.000 0.890 144 L HN 0.129 nan 8.230 nan 0.000 0.432 145 N N -0.123 118.497 118.700 -0.133 0.000 2.244 145 N HA -0.156 4.583 4.740 -0.001 0.000 0.183 145 N C 1.744 177.219 175.510 -0.059 0.000 1.016 145 N CA 1.368 54.368 53.050 -0.082 0.000 0.866 145 N CB -0.155 38.289 38.487 -0.072 0.000 0.980 145 N HN 0.577 nan 8.380 nan 0.000 0.430 146 E N 0.653 120.823 120.200 -0.049 0.000 2.106 146 E HA -0.124 4.225 4.350 -0.001 0.000 0.192 146 E C 1.448 178.075 176.600 0.045 0.000 0.984 146 E CA 0.719 57.132 56.400 0.022 0.000 0.806 146 E CB 0.115 29.854 29.700 0.065 0.000 0.750 146 E HN 0.365 nan 8.360 nan 0.000 0.458 147 E N 1.153 121.373 120.200 0.032 0.000 2.072 147 E HA -0.161 4.189 4.350 -0.001 0.000 0.191 147 E C 1.867 178.420 176.600 -0.079 0.000 0.985 147 E CA 0.922 57.335 56.400 0.021 0.000 0.801 147 E CB -0.202 29.547 29.700 0.081 0.000 0.750 147 E HN 0.240 nan 8.360 nan 0.000 0.452 148 K N 0.920 121.273 120.400 -0.078 0.000 2.063 148 K HA -0.072 4.248 4.320 -0.001 0.000 0.208 148 K C 2.241 178.784 176.600 -0.095 0.000 1.048 148 K CA 1.294 57.522 56.287 -0.098 0.000 0.928 148 K CB -0.204 32.249 32.500 -0.078 0.000 0.713 148 K HN 0.078 nan 8.250 nan 0.000 0.442 149 A N 1.536 124.308 122.820 -0.080 0.000 1.902 149 A HA -0.112 4.207 4.320 -0.001 0.000 0.217 149 A C 2.381 179.899 177.584 -0.111 0.000 1.181 149 A CA 1.832 53.824 52.037 -0.075 0.000 0.623 149 A CB -0.654 18.315 19.000 -0.051 0.000 0.818 149 A HN 0.341 nan 8.150 nan 0.000 0.443 150 A N 0.231 122.940 122.820 -0.186 0.000 1.902 150 A HA -0.216 4.103 4.320 -0.001 0.000 0.217 150 A C 1.971 179.438 177.584 -0.195 0.000 1.181 150 A CA 2.111 53.967 52.037 -0.302 0.000 0.623 150 A CB -0.781 17.759 19.000 -0.767 0.000 0.818 150 A HN 0.615 nan 8.150 nan 0.000 0.443 151 N N -0.569 118.034 118.700 -0.162 0.000 2.069 151 N HA -0.132 4.608 4.740 -0.001 0.000 0.191 151 N C 1.700 177.172 175.510 -0.063 0.000 1.031 151 N CA 2.352 55.338 53.050 -0.106 0.000 0.852 151 N CB -0.453 37.936 38.487 -0.164 0.000 1.018 151 N HN 0.374 nan 8.380 nan 0.000 0.423 152 T N 0.306 114.820 114.554 -0.067 0.000 2.746 152 T HA -0.076 4.274 4.350 -0.001 0.000 0.267 152 T C 1.659 176.339 174.700 -0.034 0.000 1.039 152 T CA 1.219 63.296 62.100 -0.039 0.000 1.142 152 T CB -0.140 68.703 68.868 -0.041 0.000 0.866 152 T HN 0.322 nan 8.240 nan 0.000 0.444 153 K N 0.634 121.005 120.400 -0.048 0.000 2.097 153 K HA 0.077 4.397 4.320 -0.001 0.000 0.205 153 K C 2.222 178.803 176.600 -0.032 0.000 1.050 153 K CA 0.881 57.145 56.287 -0.039 0.000 0.938 153 K CB -0.299 32.172 32.500 -0.049 0.000 0.718 153 K HN 0.266 nan 8.250 nan 0.000 0.442 154 L N 1.331 122.530 121.223 -0.039 0.000 2.083 154 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 154 L C 1.769 178.637 176.870 -0.004 0.000 1.083 154 L CA 0.903 55.730 54.840 -0.021 0.000 0.752 154 L CB -0.435 41.612 42.059 -0.021 0.000 0.899 154 L HN 0.205 nan 8.230 nan 0.000 0.433 155 N N -0.796 117.905 118.700 0.000 0.000 2.364 155 N HA -0.121 4.619 4.740 -0.001 0.000 0.183 155 N C 1.573 177.086 175.510 0.004 0.000 1.022 155 N CA 1.497 54.553 53.050 0.010 0.000 0.883 155 N CB -0.226 38.272 38.487 0.017 0.000 0.965 155 N HN 0.308 nan 8.380 nan 0.000 0.438 156 T N -0.323 114.230 114.554 -0.003 0.000 3.060 156 T HA 0.171 4.521 4.350 -0.001 0.000 0.249 156 T C 0.741 175.439 174.700 -0.003 0.000 1.079 156 T CA -0.239 61.859 62.100 -0.003 0.000 1.013 156 T CB 0.562 69.426 68.868 -0.006 0.000 0.975 156 T HN -0.154 nan 8.240 nan 0.000 0.518 157 V N 2.728 122.639 119.914 -0.004 0.000 2.617 157 V HA 0.313 4.433 4.120 -0.001 0.000 0.304 157 V C 0.546 176.639 176.094 -0.001 0.000 1.040 157 V CA -0.356 61.942 62.300 -0.003 0.000 1.149 157 V CB 0.059 31.880 31.823 -0.003 0.000 0.914 157 V HN 0.461 nan 8.190 nan 0.000 0.487 158 A N 7.425 130.244 122.820 -0.001 0.000 2.394 158 A HA 0.663 4.983 4.320 -0.001 0.000 0.333 158 A C -0.258 177.326 177.584 -0.000 0.000 1.397 158 A CA -0.520 51.517 52.037 -0.000 0.000 0.884 158 A CB 0.045 19.044 19.000 -0.001 0.000 1.147 158 A HN 0.774 nan 8.150 nan 0.000 0.505 159 L N 0.000 121.223 121.223 0.000 0.000 2.949 159 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 159 L CA 0.000 54.840 54.840 0.001 0.000 0.813 159 L CB 0.000 42.060 42.059 0.001 0.000 0.961 159 L HN 0.000 nan 8.230 nan 0.000 0.502