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 2fxa_1_B DATA FIRST_RESID 8 DATA SEQUENCE YDVKEALVFT QKXAQLSKAL WKSIEKDWQQ WLKPYDLNIN EHHILWIAYQ DATA SEQUENCE LNGASISEIA KFGVXHVSTA FNFSKKLEER GYLRFSKRLN DKRNTYVQLT DATA SEQUENCE EEGTEVFWSL LEEFDPTRNA VFKGSQPLYH LFGKFPEVAE XXCXIRHIYG DATA SEQUENCE DDFXEIFETS LTNIDNDFES VNGKLKKKAK 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 8 Y HA 0.000 nan 4.550 nan 0.000 0.201 8 Y C 0.000 175.896 175.900 -0.006 0.000 1.272 8 Y CA 0.000 58.091 58.100 -0.015 0.000 1.940 8 Y CB 0.000 38.452 38.460 -0.014 0.000 1.050 9 D N 1.984 122.507 120.400 0.204 0.000 2.325 9 D HA 0.200 4.842 4.640 0.003 0.000 0.251 9 D C 0.634 177.100 176.300 0.277 0.000 1.196 9 D CA 0.008 54.105 54.000 0.162 0.000 0.866 9 D CB 2.007 42.860 40.800 0.090 0.000 1.101 9 D HN 0.658 nan 8.370 nan 0.000 0.476 10 V N 4.896 124.980 119.914 0.284 0.000 2.490 10 V HA -0.195 3.926 4.120 0.003 0.000 0.250 10 V C 2.079 178.254 176.094 0.134 0.000 1.061 10 V CA 1.812 64.272 62.300 0.268 0.000 1.064 10 V CB -0.250 31.716 31.823 0.239 0.000 0.670 10 V HN 0.572 nan 8.190 nan 0.000 0.461 11 K N -0.527 119.936 120.400 0.105 0.000 2.057 11 K HA -0.188 4.133 4.320 0.003 0.000 0.206 11 K C 2.216 178.863 176.600 0.078 0.000 1.050 11 K CA 1.711 58.043 56.287 0.075 0.000 0.935 11 K CB -0.166 32.369 32.500 0.058 0.000 0.715 11 K HN 0.565 nan 8.250 nan 0.000 0.439 12 E N 0.316 120.568 120.200 0.087 0.000 2.077 12 E HA -0.189 4.162 4.350 0.003 0.000 0.193 12 E C 1.861 178.523 176.600 0.103 0.000 0.989 12 E CA 0.982 57.433 56.400 0.085 0.000 0.800 12 E CB 0.017 29.759 29.700 0.069 0.000 0.746 12 E HN 0.318 nan 8.360 nan 0.000 0.452 13 A N 1.052 123.924 122.820 0.087 0.000 1.902 13 A HA -0.170 4.152 4.320 0.003 0.000 0.217 13 A C 2.122 179.756 177.584 0.083 0.000 1.181 13 A CA 1.161 53.227 52.037 0.049 0.000 0.623 13 A CB -0.636 18.290 19.000 -0.124 0.000 0.818 13 A HN 0.343 nan 8.150 nan 0.000 0.443 14 L N -0.003 121.254 121.223 0.057 0.000 1.989 14 L HA -0.139 4.203 4.340 0.003 0.000 0.211 14 L C 2.411 179.311 176.870 0.051 0.000 1.071 14 L CA 2.060 56.925 54.840 0.042 0.000 0.749 14 L CB -0.569 41.512 42.059 0.037 0.000 0.890 14 L HN 0.158 nan 8.230 nan 0.000 0.431 15 V N -0.417 119.542 119.914 0.074 0.000 2.282 15 V HA -0.347 3.775 4.120 0.003 0.000 0.249 15 V C 2.309 178.461 176.094 0.096 0.000 1.057 15 V CA 2.303 64.649 62.300 0.076 0.000 1.032 15 V CB -0.911 30.964 31.823 0.087 0.000 0.645 15 V HN 0.571 nan 8.190 nan 0.000 0.447 16 F N 1.968 121.915 119.950 -0.004 0.000 2.051 16 F HA -0.243 4.286 4.527 0.003 0.000 0.296 16 F C 2.772 178.567 175.800 -0.009 0.000 1.122 16 F CA 2.400 60.395 58.000 -0.007 0.000 1.201 16 F CB -0.938 38.052 39.000 -0.017 0.000 0.978 16 F HN 0.317 nan 8.300 nan 0.000 0.472 17 T N -0.986 113.470 114.554 -0.163 0.000 2.833 17 T HA -0.262 4.089 4.350 0.003 0.000 0.269 17 T C 1.714 176.294 174.700 -0.199 0.000 1.054 17 T CA 1.372 63.322 62.100 -0.251 0.000 1.135 17 T CB -0.876 67.944 68.868 -0.079 0.000 0.869 17 T HN 0.641 nan 8.240 nan 0.000 0.466 18 Q N 1.357 121.089 119.800 -0.113 0.000 2.187 18 Q HA 0.166 4.508 4.340 0.003 0.000 0.199 18 Q C 1.463 177.408 176.000 -0.091 0.000 0.957 18 Q CA 0.516 56.273 55.803 -0.077 0.000 0.857 18 Q CB -0.239 28.481 28.738 -0.031 0.000 0.929 18 Q HN 0.570 nan 8.270 nan 0.000 0.453 22 Q N 0.001 119.786 119.800 -0.025 0.000 2.046 22 Q HA -0.022 4.320 4.340 0.003 0.000 0.200 22 Q C 1.729 177.739 176.000 0.017 0.000 0.975 22 Q CA 2.132 57.936 55.803 0.002 0.000 0.836 22 Q CB -0.262 28.474 28.738 -0.003 0.000 0.896 22 Q HN 0.465 nan 8.270 nan 0.000 0.428 23 L N 0.116 121.341 121.223 0.004 0.000 2.046 23 L HA -0.093 4.249 4.340 0.003 0.000 0.208 23 L C 2.465 179.367 176.870 0.053 0.000 1.077 23 L CA 2.111 56.965 54.840 0.024 0.000 0.747 23 L CB -1.493 40.571 42.059 0.009 0.000 0.896 23 L HN 0.364 nan 8.230 nan 0.000 0.432 24 S N -0.905 114.822 115.700 0.045 0.000 2.383 24 S HA -0.234 4.238 4.470 0.003 0.000 0.227 24 S C 2.172 176.859 174.600 0.144 0.000 1.026 24 S CA 1.422 59.673 58.200 0.084 0.000 0.981 24 S CB -0.091 63.136 63.200 0.045 0.000 0.818 24 S HN 0.402 nan 8.310 nan 0.000 0.472 25 K N 0.476 120.945 120.400 0.116 0.000 2.057 25 K HA 0.004 4.326 4.320 0.003 0.000 0.206 25 K C 2.258 178.944 176.600 0.143 0.000 1.050 25 K CA 1.104 57.482 56.287 0.152 0.000 0.935 25 K CB -0.547 32.014 32.500 0.102 0.000 0.715 25 K HN 0.424 nan 8.250 nan 0.000 0.439 26 A N 1.347 124.225 122.820 0.097 0.000 1.877 26 A HA -0.177 4.145 4.320 0.003 0.000 0.216 26 A C 2.044 179.679 177.584 0.086 0.000 1.186 26 A CA 1.389 53.471 52.037 0.074 0.000 0.620 26 A CB -0.685 18.348 19.000 0.054 0.000 0.822 26 A HN 0.360 nan 8.150 nan 0.000 0.443 27 L N -0.889 120.404 121.223 0.118 0.000 1.994 27 L HA -0.140 4.202 4.340 0.003 0.000 0.208 27 L C 2.354 179.339 176.870 0.190 0.000 1.071 27 L CA 2.243 57.166 54.840 0.138 0.000 0.745 27 L CB -0.825 41.325 42.059 0.151 0.000 0.892 27 L HN 0.714 nan 8.230 nan 0.000 0.431 28 W N 0.579 121.924 121.300 0.075 0.000 2.358 28 W HA -0.225 4.438 4.660 0.005 0.000 0.303 28 W C 2.082 178.662 176.519 0.102 0.000 1.208 28 W CA 1.337 58.740 57.345 0.097 0.000 1.274 28 W CB -0.013 29.503 29.460 0.093 0.000 1.138 28 W HN 0.126 nan 8.180 nan 0.000 0.515 29 K N 0.440 120.764 120.400 -0.127 0.000 2.097 29 K HA -0.179 4.143 4.320 0.003 0.000 0.206 29 K C 2.226 178.702 176.600 -0.207 0.000 1.049 29 K CA 1.551 57.702 56.287 -0.226 0.000 0.933 29 K CB -1.060 31.415 32.500 -0.042 0.000 0.717 29 K HN 0.151 nan 8.250 nan 0.000 0.442 30 S N 1.029 116.667 115.700 -0.104 0.000 2.356 30 S HA -0.087 4.385 4.470 0.003 0.000 0.223 30 S C 2.093 176.639 174.600 -0.091 0.000 1.032 30 S CA 0.800 58.962 58.200 -0.064 0.000 1.005 30 S CB -0.140 63.056 63.200 -0.007 0.000 0.867 30 S HN 0.220 nan 8.310 nan 0.000 0.449 31 I N 1.285 121.780 120.570 -0.125 0.000 2.202 31 I HA -0.146 4.025 4.170 0.003 0.000 0.242 31 I C 2.745 178.776 176.117 -0.143 0.000 1.091 31 I CA 1.728 62.974 61.300 -0.089 0.000 1.368 31 I CB -0.479 37.527 38.000 0.011 0.000 1.058 31 I HN 0.495 nan 8.210 nan 0.000 0.410 32 E N 1.464 121.327 120.200 -0.562 0.000 2.097 32 E HA -0.328 4.024 4.350 0.003 0.000 0.196 32 E C 2.239 178.747 176.600 -0.154 0.000 1.000 32 E CA 1.709 57.786 56.400 -0.539 0.000 0.804 32 E CB -0.019 29.112 29.700 -0.947 0.000 0.740 32 E HN 0.315 nan 8.360 nan 0.000 0.454 33 K N 0.134 120.454 120.400 -0.132 0.000 2.025 33 K HA -0.179 4.142 4.320 0.003 0.000 0.207 33 K C 1.723 178.355 176.600 0.054 0.000 1.049 33 K CA 1.788 58.057 56.287 -0.030 0.000 0.933 33 K CB -0.023 32.456 32.500 -0.036 0.000 0.714 33 K HN 0.100 nan 8.250 nan 0.000 0.438 34 D N -0.059 120.380 120.400 0.065 0.000 2.144 34 D HA -0.203 4.439 4.640 0.003 0.000 0.199 34 D C 1.562 178.032 176.300 0.282 0.000 0.984 34 D CA 0.740 54.807 54.000 0.112 0.000 0.834 34 D CB -0.287 40.544 40.800 0.051 0.000 0.955 34 D HN 0.393 nan 8.370 nan 0.000 0.465 35 W N 2.569 123.932 121.300 0.105 0.000 2.381 35 W HA -0.114 4.547 4.660 0.002 0.000 0.301 35 W C 2.281 178.922 176.519 0.203 0.000 1.205 35 W CA 1.460 58.954 57.345 0.248 0.000 1.285 35 W CB -0.467 29.087 29.460 0.158 0.000 1.133 35 W HN 0.144 nan 8.180 nan 0.000 0.521 36 Q N -0.558 119.415 119.800 0.289 0.000 2.167 36 Q HA -0.207 4.135 4.340 0.003 0.000 0.202 36 Q C 1.770 177.878 176.000 0.179 0.000 0.970 36 Q CA 1.112 57.002 55.803 0.145 0.000 0.855 36 Q CB -0.823 27.931 28.738 0.028 0.000 0.911 36 Q HN 0.198 nan 8.270 nan 0.000 0.438 37 Q N 0.461 120.379 119.800 0.197 0.000 2.030 37 Q HA -0.170 4.172 4.340 0.003 0.000 0.204 37 Q C 1.671 177.841 176.000 0.283 0.000 0.986 37 Q CA 1.541 57.454 55.803 0.184 0.000 0.843 37 Q CB -0.738 28.079 28.738 0.132 0.000 0.904 37 Q HN 0.581 nan 8.270 nan 0.000 0.420 38 W N 1.488 122.861 121.300 0.122 0.000 2.290 38 W HA -0.204 4.457 4.660 0.002 0.000 0.318 38 W C 1.748 178.356 176.519 0.149 0.000 1.248 38 W CA 1.464 58.885 57.345 0.128 0.000 1.263 38 W CB -0.615 28.945 29.460 0.166 0.000 1.147 38 W HN 0.127 nan 8.180 nan 0.000 0.494 39 L N 0.157 121.523 121.223 0.238 0.000 2.509 39 L HA -0.022 4.320 4.340 0.003 0.000 0.222 39 L C 2.359 179.325 176.870 0.160 0.000 1.123 39 L CA 0.552 55.426 54.840 0.057 0.000 0.856 39 L CB -0.725 41.317 42.059 -0.029 0.000 0.985 39 L HN -0.114 nan 8.230 nan 0.000 0.456 40 K N 1.210 121.705 120.400 0.159 0.000 2.063 40 K HA -0.141 4.181 4.320 0.003 0.000 0.208 40 K C -0.523 176.121 176.600 0.073 0.000 1.048 40 K CA 1.359 57.708 56.287 0.103 0.000 0.928 40 K CB -0.568 31.983 32.500 0.085 0.000 0.713 40 K HN 0.182 nan 8.250 nan 0.000 0.442 41 P HA -0.119 nan 4.420 nan 0.000 0.225 41 P C 0.137 177.300 177.300 -0.227 0.000 1.148 41 P CA 1.135 64.168 63.100 -0.113 0.000 0.779 41 P CB 0.037 31.605 31.700 -0.220 0.000 0.780 42 Y N -1.330 118.955 120.300 -0.024 0.000 2.462 42 Y HA 0.141 4.693 4.550 0.002 0.000 0.261 42 Y C 0.675 176.581 175.900 0.010 0.000 1.146 42 Y CA -0.253 57.832 58.100 -0.025 0.000 1.283 42 Y CB -0.495 37.904 38.460 -0.101 0.000 1.090 42 Y HN -0.093 nan 8.280 nan 0.000 0.526 43 D N 0.932 121.405 120.400 0.122 0.000 2.686 43 D HA -0.209 4.433 4.640 0.003 0.000 0.235 43 D C -0.982 175.379 176.300 0.102 0.000 1.160 43 D CA 0.613 54.665 54.000 0.088 0.000 0.645 43 D CB -1.084 39.752 40.800 0.060 0.000 1.039 43 D HN 0.261 nan 8.370 nan 0.000 0.423 44 L N 0.762 122.040 121.223 0.091 0.000 2.334 44 L HA 0.440 4.781 4.340 0.003 0.000 0.276 44 L C 1.163 178.028 176.870 -0.009 0.000 1.014 44 L CA -0.968 53.906 54.840 0.057 0.000 0.815 44 L CB 1.571 43.647 42.059 0.028 0.000 1.268 44 L HN 0.193 nan 8.230 nan 0.000 0.428 45 N N 2.292 120.963 118.700 -0.048 0.000 2.448 45 N HA 0.295 5.037 4.740 0.003 0.000 0.274 45 N C 0.821 176.181 175.510 -0.250 0.000 1.239 45 N CA -0.827 52.141 53.050 -0.137 0.000 0.982 45 N CB 1.610 40.019 38.487 -0.129 0.000 1.199 45 N HN 0.505 nan 8.380 nan 0.000 0.576 46 I N 0.564 120.898 120.570 -0.394 0.000 2.226 46 I HA -0.274 3.898 4.170 0.003 0.000 0.245 46 I C 1.639 177.453 176.117 -0.505 0.000 1.100 46 I CA 1.418 62.285 61.300 -0.721 0.000 1.374 46 I CB -0.595 36.882 38.000 -0.871 0.000 1.057 46 I HN 0.598 nan 8.210 nan 0.000 0.413 47 N N 0.523 118.951 118.700 -0.454 0.000 2.166 47 N HA -0.182 4.560 4.740 0.003 0.000 0.186 47 N C 1.679 177.016 175.510 -0.289 0.000 1.019 47 N CA 1.130 53.933 53.050 -0.411 0.000 0.856 47 N CB -0.055 37.965 38.487 -0.779 0.000 0.993 47 N HN 0.360 nan 8.380 nan 0.000 0.426 48 E N -0.118 119.880 120.200 -0.337 0.000 2.031 48 E HA -0.245 4.106 4.350 0.003 0.000 0.193 48 E C 1.764 178.441 176.600 0.129 0.000 0.994 48 E CA 1.008 57.372 56.400 -0.060 0.000 0.800 48 E CB -0.257 29.438 29.700 -0.009 0.000 0.752 48 E HN 0.541 nan 8.360 nan 0.000 0.447 49 H N -0.129 118.955 119.070 0.024 0.000 2.352 49 H HA -0.186 4.371 4.556 0.003 0.000 0.299 49 H C 2.225 177.811 175.328 0.430 0.000 1.097 49 H CA 1.721 57.877 56.048 0.180 0.000 1.311 49 H CB 0.026 29.892 29.762 0.173 0.000 1.377 49 H HN 0.294 nan 8.280 nan 0.000 0.504 50 H N -0.144 119.072 119.070 0.244 0.000 2.352 50 H HA -0.117 4.440 4.556 0.003 0.000 0.299 50 H C 2.482 177.923 175.328 0.188 0.000 1.097 50 H CA 1.294 57.494 56.048 0.254 0.000 1.311 50 H CB 0.154 30.012 29.762 0.160 0.000 1.377 50 H HN 0.318 nan 8.280 nan 0.000 0.504 51 I N 0.447 121.157 120.570 0.233 0.000 2.163 51 I HA -0.318 3.854 4.170 0.003 0.000 0.243 51 I C 2.232 178.425 176.117 0.128 0.000 1.085 51 I CA 1.039 62.416 61.300 0.128 0.000 1.347 51 I CB -0.223 37.824 38.000 0.078 0.000 1.044 51 I HN 0.298 nan 8.210 nan 0.000 0.408 52 L N -0.711 120.603 121.223 0.151 0.000 2.042 52 L HA -0.257 4.085 4.340 0.003 0.000 0.210 52 L C 2.543 179.372 176.870 -0.068 0.000 1.076 52 L CA 1.335 56.208 54.840 0.055 0.000 0.749 52 L CB -0.730 41.421 42.059 0.154 0.000 0.893 52 L HN 0.508 nan 8.230 nan 0.000 0.432 53 W N 1.220 122.506 121.300 -0.022 0.000 2.355 53 W HA -0.183 4.479 4.660 0.002 0.000 0.309 53 W C 2.378 178.877 176.519 -0.034 0.000 1.206 53 W CA 1.547 58.875 57.345 -0.028 0.000 1.284 53 W CB -0.359 29.149 29.460 0.080 0.000 1.145 53 W HN 0.086 nan 8.180 nan 0.000 0.502 54 I N 0.605 121.367 120.570 0.319 0.000 2.252 54 I HA -0.282 3.890 4.170 0.003 0.000 0.245 54 I C 2.616 178.775 176.117 0.070 0.000 1.102 54 I CA 1.649 63.047 61.300 0.163 0.000 1.385 54 I CB -0.939 37.133 38.000 0.120 0.000 1.064 54 I HN -0.131 nan 8.210 nan 0.000 0.414 55 A N -0.127 122.711 122.820 0.030 0.000 1.930 55 A HA -0.250 4.072 4.320 0.003 0.000 0.217 55 A C 2.280 179.816 177.584 -0.079 0.000 1.175 55 A CA 1.269 53.292 52.037 -0.023 0.000 0.627 55 A CB -0.944 18.031 19.000 -0.043 0.000 0.815 55 A HN 0.506 nan 8.150 nan 0.000 0.443 56 Y N 0.251 120.372 120.300 -0.299 0.000 2.097 56 Y HA -0.284 4.268 4.550 0.003 0.000 0.282 56 Y C 2.580 178.375 175.900 -0.175 0.000 1.152 56 Y CA 2.521 60.386 58.100 -0.391 0.000 1.136 56 Y CB -0.425 37.444 38.460 -0.986 0.000 0.975 56 Y HN 0.428 nan 8.280 nan 0.000 0.498 57 Q N -0.156 119.627 119.800 -0.027 0.000 2.124 57 Q HA -0.153 4.189 4.340 0.003 0.000 0.202 57 Q C 1.753 177.670 176.000 -0.138 0.000 0.977 57 Q CA 1.769 57.548 55.803 -0.041 0.000 0.850 57 Q CB -0.135 28.677 28.738 0.123 0.000 0.901 57 Q HN 0.598 nan 8.270 nan 0.000 0.429 58 L N 0.093 121.252 121.223 -0.107 0.000 2.607 58 L HA 0.132 4.474 4.340 0.003 0.000 0.228 58 L C 0.362 177.182 176.870 -0.083 0.000 1.123 58 L CA -0.126 54.663 54.840 -0.085 0.000 0.890 58 L CB -0.219 41.821 42.059 -0.031 0.000 1.103 58 L HN 0.358 nan 8.230 nan 0.000 0.468 59 N N 1.345 119.962 118.700 -0.137 0.000 2.708 59 N HA -0.155 4.586 4.740 0.003 0.000 0.255 59 N C 0.180 175.652 175.510 -0.064 0.000 1.046 59 N CA 0.238 53.212 53.050 -0.126 0.000 0.715 59 N CB -0.635 37.779 38.487 -0.121 0.000 0.895 59 N HN 0.563 nan 8.380 nan 0.000 0.545 60 G N -0.915 107.863 108.800 -0.036 0.000 2.788 60 G HA2 0.422 4.383 3.960 0.003 0.000 0.686 60 G HA3 0.422 4.383 3.960 0.003 0.000 0.686 60 G C -0.634 174.342 174.900 0.127 0.000 1.147 60 G CA -0.209 44.911 45.100 0.034 0.000 0.755 60 G HN 1.077 nan 8.290 nan 0.000 0.634 61 A N 0.953 123.886 122.820 0.188 0.000 2.572 61 A HA 1.057 5.379 4.320 0.003 0.000 0.295 61 A C 0.309 177.933 177.584 0.068 0.000 1.072 61 A CA 0.542 52.689 52.037 0.184 0.000 0.691 61 A CB 1.339 20.396 19.000 0.095 0.000 1.291 61 A HN 2.530 nan 8.150 nan 0.000 0.404 62 S N 0.800 116.379 115.700 -0.201 0.000 2.632 62 S HA 0.455 4.926 4.470 0.003 0.000 0.267 62 S C 0.989 175.472 174.600 -0.196 0.000 1.276 62 S CA -0.602 57.266 58.200 -0.553 0.000 0.998 62 S CB 0.394 63.148 63.200 -0.743 0.000 0.953 62 S HN 0.527 nan 8.310 nan 0.000 0.547 63 I N 1.605 122.098 120.570 -0.128 0.000 2.264 63 I HA -0.144 4.028 4.170 0.003 0.000 0.248 63 I C 2.797 178.891 176.117 -0.038 0.000 1.111 63 I CA 1.716 63.017 61.300 0.002 0.000 1.382 63 I CB -1.893 36.183 38.000 0.126 0.000 1.060 63 I HN 0.935 nan 8.210 nan 0.000 0.418 64 S N 0.651 116.294 115.700 -0.094 0.000 2.356 64 S HA -0.210 4.262 4.470 0.003 0.000 0.223 64 S C 1.897 176.418 174.600 -0.132 0.000 1.032 64 S CA 1.543 59.676 58.200 -0.112 0.000 1.005 64 S CB -0.127 63.001 63.200 -0.119 0.000 0.867 64 S HN 0.502 nan 8.310 nan 0.000 0.449 65 E N 0.428 120.565 120.200 -0.105 0.000 2.077 65 E HA -0.086 4.266 4.350 0.003 0.000 0.193 65 E C 2.072 178.668 176.600 -0.007 0.000 0.989 65 E CA 1.537 57.894 56.400 -0.072 0.000 0.800 65 E CB -0.303 29.484 29.700 0.145 0.000 0.746 65 E HN 0.588 nan 8.360 nan 0.000 0.452 66 I N 1.146 121.727 120.570 0.019 0.000 2.208 66 I HA -0.306 3.865 4.170 0.003 0.000 0.245 66 I C 2.506 178.601 176.117 -0.036 0.000 1.097 66 I CA 1.131 62.440 61.300 0.016 0.000 1.363 66 I CB -0.289 37.721 38.000 0.017 0.000 1.051 66 I HN 0.100 nan 8.210 nan 0.000 0.413 67 A N 0.544 123.335 122.820 -0.048 0.000 1.877 67 A HA -0.255 4.066 4.320 0.003 0.000 0.216 67 A C 2.391 179.931 177.584 -0.073 0.000 1.186 67 A CA 1.921 53.927 52.037 -0.052 0.000 0.620 67 A CB -0.552 18.405 19.000 -0.072 0.000 0.822 67 A HN 0.357 nan 8.150 nan 0.000 0.443 68 K N -0.977 119.331 120.400 -0.154 0.000 1.978 68 K HA -0.155 4.167 4.320 0.003 0.000 0.214 68 K C 1.734 178.283 176.600 -0.085 0.000 1.049 68 K CA 2.043 58.212 56.287 -0.197 0.000 0.939 68 K CB -0.411 31.799 32.500 -0.483 0.000 0.721 68 K HN 0.452 nan 8.250 nan 0.000 0.441 69 F N 0.004 119.958 119.950 0.005 0.000 2.325 69 F HA 0.015 4.544 4.527 0.002 0.000 0.299 69 F C 2.224 177.912 175.800 -0.187 0.000 1.090 69 F CA 0.636 58.552 58.000 -0.140 0.000 1.392 69 F CB -0.115 38.736 39.000 -0.248 0.000 1.053 69 F HN 0.259 nan 8.300 nan 0.000 0.521 70 G N -0.110 108.606 108.800 -0.141 0.000 2.985 70 G HA2 0.271 4.232 3.960 0.003 0.000 0.209 70 G HA3 0.271 4.232 3.960 0.003 0.000 0.209 70 G C 0.479 175.297 174.900 -0.136 0.000 1.165 70 G CA 0.364 45.181 45.100 -0.473 0.000 0.776 70 G HN 0.102 nan 8.290 nan 0.000 0.541 74 V N 1.894 121.618 119.914 -0.316 0.000 2.317 74 V HA -0.314 3.808 4.120 0.003 0.000 0.251 74 V C 2.287 178.464 176.094 0.139 0.000 1.065 74 V CA 2.730 64.965 62.300 -0.108 0.000 1.049 74 V CB -0.974 30.714 31.823 -0.226 0.000 0.651 74 V HN 0.840 nan 8.190 nan 0.000 0.450 75 S N -0.896 115.006 115.700 0.337 0.000 2.383 75 S HA -0.203 4.269 4.470 0.003 0.000 0.227 75 S C 1.894 176.646 174.600 0.253 0.000 1.026 75 S CA 1.776 60.157 58.200 0.302 0.000 0.981 75 S CB -0.702 62.655 63.200 0.262 0.000 0.818 75 S HN 0.591 nan 8.310 nan 0.000 0.472 76 T N 2.619 117.326 114.554 0.255 0.000 2.777 76 T HA 0.140 4.492 4.350 0.003 0.000 0.266 76 T C 2.238 177.124 174.700 0.310 0.000 1.040 76 T CA 1.290 63.535 62.100 0.241 0.000 1.141 76 T CB -0.785 68.257 68.868 0.289 0.000 0.868 76 T HN 0.625 nan 8.240 nan 0.000 0.444 77 A N 1.030 124.005 122.820 0.259 0.000 1.877 77 A HA -0.027 4.294 4.320 0.003 0.000 0.216 77 A C 2.017 179.745 177.584 0.239 0.000 1.186 77 A CA 1.324 53.495 52.037 0.223 0.000 0.620 77 A CB -0.972 18.111 19.000 0.138 0.000 0.822 77 A HN 0.460 nan 8.150 nan 0.000 0.443 78 F N 1.330 121.360 119.950 0.134 0.000 2.075 78 F HA -0.187 4.342 4.527 0.003 0.000 0.297 78 F C 2.237 178.122 175.800 0.142 0.000 1.113 78 F CA 1.953 60.045 58.000 0.153 0.000 1.218 78 F CB -0.364 38.697 39.000 0.101 0.000 0.984 78 F HN 0.355 nan 8.300 nan 0.000 0.472 79 N N -0.028 118.736 118.700 0.107 0.000 2.036 79 N HA -0.262 4.480 4.740 0.003 0.000 0.195 79 N C 2.040 177.446 175.510 -0.173 0.000 1.037 79 N CA 2.035 55.032 53.050 -0.090 0.000 0.855 79 N CB -0.493 37.890 38.487 -0.173 0.000 1.033 79 N HN 0.291 nan 8.380 nan 0.000 0.423 80 F N 1.306 121.259 119.950 0.005 0.000 2.259 80 F HA 0.026 4.554 4.527 0.002 0.000 0.298 80 F C 2.852 178.634 175.800 -0.029 0.000 1.088 80 F CA 0.671 58.670 58.000 -0.001 0.000 1.358 80 F CB -0.512 38.503 39.000 0.024 0.000 1.040 80 F HN 0.021 nan 8.300 nan 0.000 0.505 81 S N -0.207 115.563 115.700 0.116 0.000 2.368 81 S HA -0.177 4.295 4.470 0.003 0.000 0.225 81 S C 2.117 176.722 174.600 0.008 0.000 1.030 81 S CA 0.966 59.160 58.200 -0.011 0.000 0.999 81 S CB -0.210 62.925 63.200 -0.109 0.000 0.844 81 S HN 0.142 nan 8.310 nan 0.000 0.459 82 K N 1.631 122.001 120.400 -0.050 0.000 2.044 82 K HA -0.045 4.276 4.320 0.003 0.000 0.210 82 K C 2.004 178.600 176.600 -0.007 0.000 1.049 82 K CA 1.430 57.686 56.287 -0.052 0.000 0.927 82 K CB -0.478 31.857 32.500 -0.274 0.000 0.713 82 K HN 0.345 nan 8.250 nan 0.000 0.443 83 K N 0.457 120.848 120.400 -0.015 0.000 2.063 83 K HA -0.087 4.235 4.320 0.003 0.000 0.208 83 K C 2.262 178.864 176.600 0.004 0.000 1.048 83 K CA 1.159 57.449 56.287 0.005 0.000 0.928 83 K CB -0.200 32.329 32.500 0.048 0.000 0.713 83 K HN 0.045 nan 8.250 nan 0.000 0.442 84 L N 0.872 122.117 121.223 0.038 0.000 2.131 84 L HA -0.183 4.158 4.340 0.003 0.000 0.210 84 L C 2.613 179.476 176.870 -0.012 0.000 1.092 84 L CA 1.147 55.997 54.840 0.016 0.000 0.759 84 L CB -0.308 41.799 42.059 0.080 0.000 0.903 84 L HN 0.303 nan 8.230 nan 0.000 0.435 85 E N 0.537 120.752 120.200 0.025 0.000 2.072 85 E HA -0.253 4.099 4.350 0.003 0.000 0.191 85 E C 1.936 178.547 176.600 0.018 0.000 0.985 85 E CA 1.299 57.736 56.400 0.063 0.000 0.801 85 E CB 0.093 29.929 29.700 0.226 0.000 0.750 85 E HN 0.500 nan 8.360 nan 0.000 0.452 86 E N 0.028 120.224 120.200 -0.006 0.000 2.153 86 E HA -0.171 4.181 4.350 0.003 0.000 0.194 86 E C 2.150 178.698 176.600 -0.086 0.000 0.988 86 E CA 0.775 57.155 56.400 -0.034 0.000 0.811 86 E CB 0.008 29.688 29.700 -0.033 0.000 0.746 86 E HN 0.066 nan 8.360 nan 0.000 0.466 87 R N -0.971 119.433 120.500 -0.159 0.000 2.236 87 R HA -0.029 4.313 4.340 0.003 0.000 0.208 87 R C 1.070 177.164 176.300 -0.344 0.000 1.036 87 R CA 0.892 56.795 56.100 -0.329 0.000 1.001 87 R CB 0.245 30.207 30.300 -0.563 0.000 0.896 87 R HN 0.291 nan 8.270 nan 0.000 0.464 88 G N -1.208 107.497 108.800 -0.158 0.000 2.159 88 G HA2 -0.249 3.713 3.960 0.003 0.000 0.227 88 G HA3 -0.249 3.713 3.960 0.003 0.000 0.227 88 G C 0.237 175.228 174.900 0.151 0.000 0.986 88 G CA 0.154 45.246 45.100 -0.013 0.000 0.651 88 G HN 0.290 nan 8.290 nan 0.000 0.523 89 Y N -0.224 120.070 120.300 -0.011 0.000 2.500 89 Y HA 0.594 5.146 4.550 0.002 0.000 0.270 89 Y C 1.553 177.422 175.900 -0.051 0.000 1.134 89 Y CA -0.272 57.811 58.100 -0.028 0.000 1.293 89 Y CB 0.257 38.709 38.460 -0.014 0.000 1.063 89 Y HN 0.283 nan 8.280 nan 0.000 0.534 90 L N 0.352 121.629 121.223 0.090 0.000 2.415 90 L HA 0.536 4.878 4.340 0.003 0.000 0.256 90 L C -0.644 176.201 176.870 -0.041 0.000 1.010 90 L CA -1.191 53.633 54.840 -0.025 0.000 0.826 90 L CB 3.241 45.230 42.059 -0.117 0.000 1.405 90 L HN -0.096 nan 8.230 nan 0.000 0.410 91 R N 0.432 120.883 120.500 -0.082 0.000 2.795 91 R HA 0.643 4.984 4.340 0.003 0.000 0.275 91 R C -1.737 174.506 176.300 -0.094 0.000 0.981 91 R CA -0.720 55.370 56.100 -0.017 0.000 0.917 91 R CB 1.571 31.896 30.300 0.042 0.000 1.202 91 R HN 0.158 nan 8.270 nan 0.000 0.469 92 F N 1.313 121.289 119.950 0.042 0.000 2.396 92 F HA 0.396 4.925 4.527 0.003 0.000 0.343 92 F C 0.706 176.553 175.800 0.077 0.000 1.104 92 F CA 0.147 58.189 58.000 0.070 0.000 1.161 92 F CB 1.861 40.905 39.000 0.074 0.000 1.146 92 F HN 0.770 nan 8.300 nan 0.000 0.522 93 S N 1.929 117.784 115.700 0.259 0.000 2.709 93 S HA 0.765 5.237 4.470 0.003 0.000 0.302 93 S C -1.209 173.534 174.600 0.238 0.000 1.127 93 S CA -1.128 57.189 58.200 0.195 0.000 0.905 93 S CB 2.227 65.492 63.200 0.109 0.000 1.151 93 S HN 0.550 nan 8.310 nan 0.000 0.510 94 K N 0.493 120.992 120.400 0.165 0.000 2.613 94 K HA 0.375 4.696 4.320 0.003 0.000 0.248 94 K C -1.138 175.518 176.600 0.093 0.000 0.959 94 K CA -0.297 56.095 56.287 0.174 0.000 0.855 94 K CB 1.285 33.867 32.500 0.136 0.000 1.143 94 K HN 0.564 nan 8.250 nan 0.000 0.437 95 R N 4.315 124.858 120.500 0.071 0.000 2.296 95 R HA 0.135 4.477 4.340 0.003 0.000 0.323 95 R C 1.051 177.358 176.300 0.012 0.000 1.067 95 R CA -0.218 55.855 56.100 -0.045 0.000 0.946 95 R CB 0.484 30.630 30.300 -0.256 0.000 0.991 95 R HN 0.604 nan 8.270 nan 0.000 0.448 96 L N 3.037 124.261 121.223 0.002 0.000 2.021 96 L HA -0.366 3.976 4.340 0.003 0.000 0.215 96 L C 2.049 178.928 176.870 0.015 0.000 1.074 96 L CA 1.758 56.605 54.840 0.012 0.000 0.760 96 L CB -0.317 41.743 42.059 0.003 0.000 0.889 96 L HN 0.745 nan 8.230 nan 0.000 0.433 97 N N -1.041 117.660 118.700 0.001 0.000 2.334 97 N HA -0.200 4.542 4.740 0.003 0.000 0.187 97 N C 0.314 175.843 175.510 0.032 0.000 1.016 97 N CA 1.154 54.208 53.050 0.006 0.000 0.879 97 N CB -0.382 38.096 38.487 -0.014 0.000 0.965 97 N HN 0.328 nan 8.380 nan 0.000 0.438 98 D N -0.128 120.307 120.400 0.057 0.000 2.429 98 D HA 0.229 4.870 4.640 0.003 0.000 0.255 98 D C 0.229 176.604 176.300 0.125 0.000 1.257 98 D CA -0.449 53.617 54.000 0.110 0.000 0.890 98 D CB 0.743 41.662 40.800 0.198 0.000 1.267 98 D HN -0.047 nan 8.370 nan 0.000 0.521 99 K N 0.757 121.204 120.400 0.078 0.000 2.148 99 K HA -0.011 4.310 4.320 0.003 0.000 0.204 99 K C 1.906 178.543 176.600 0.062 0.000 1.050 99 K CA 0.482 56.808 56.287 0.065 0.000 0.942 99 K CB 0.476 33.000 32.500 0.040 0.000 0.724 99 K HN 0.164 nan 8.250 nan 0.000 0.446 100 R N 0.916 121.449 120.500 0.056 0.000 2.091 100 R HA -0.014 4.328 4.340 0.003 0.000 0.238 100 R C 0.396 176.710 176.300 0.023 0.000 1.136 100 R CA 0.968 57.087 56.100 0.031 0.000 0.959 100 R CB -0.066 30.247 30.300 0.021 0.000 0.856 100 R HN 0.275 nan 8.270 nan 0.000 0.437 101 N N 0.122 118.852 118.700 0.051 0.000 2.466 101 N HA 0.118 4.860 4.740 0.003 0.000 0.294 101 N C -0.856 174.671 175.510 0.029 0.000 1.129 101 N CA -0.004 53.026 53.050 -0.034 0.000 0.931 101 N CB 1.879 40.239 38.487 -0.211 0.000 1.193 101 N HN -0.137 nan 8.380 nan 0.000 0.500 102 T N 1.925 116.467 114.554 -0.019 0.000 2.767 102 T HA 0.347 4.699 4.350 0.003 0.000 0.288 102 T C -0.473 174.213 174.700 -0.023 0.000 0.963 102 T CA -0.111 62.070 62.100 0.134 0.000 1.019 102 T CB 0.006 69.040 68.868 0.277 0.000 0.923 102 T HN 0.203 nan 8.240 nan 0.000 0.468 103 Y N 1.404 121.794 120.300 0.151 0.000 2.453 103 Y HA 0.669 5.221 4.550 0.003 0.000 0.326 103 Y C 0.199 176.094 175.900 -0.009 0.000 1.186 103 Y CA -0.887 57.253 58.100 0.068 0.000 1.200 103 Y CB 1.382 39.866 38.460 0.040 0.000 1.247 103 Y HN 0.280 nan 8.280 nan 0.000 0.482 104 V N 1.852 121.804 119.914 0.064 0.000 2.841 104 V HA 0.466 4.587 4.120 0.003 0.000 0.310 104 V C -1.128 174.931 176.094 -0.058 0.000 1.090 104 V CA -0.660 61.541 62.300 -0.165 0.000 0.930 104 V CB 2.123 33.756 31.823 -0.317 0.000 1.014 104 V HN 0.782 nan 8.190 nan 0.000 0.425 105 Q N 2.491 122.236 119.800 -0.091 0.000 2.389 105 Q HA 0.620 4.962 4.340 0.003 0.000 0.277 105 Q C -1.395 174.562 176.000 -0.073 0.000 1.082 105 Q CA -0.708 55.060 55.803 -0.057 0.000 0.810 105 Q CB 2.389 31.109 28.738 -0.031 0.000 1.374 105 Q HN 0.684 nan 8.270 nan 0.000 0.422 106 L N 2.518 123.697 121.223 -0.074 0.000 2.453 106 L HA 0.201 4.543 4.340 0.003 0.000 0.272 106 L C 0.816 177.648 176.870 -0.064 0.000 1.182 106 L CA -0.024 54.768 54.840 -0.080 0.000 0.858 106 L CB 0.270 42.260 42.059 -0.115 0.000 1.120 106 L HN 0.791 nan 8.230 nan 0.000 0.474 107 T N -1.496 113.031 114.554 -0.045 0.000 2.770 107 T HA 0.111 4.463 4.350 0.003 0.000 0.281 107 T C 1.160 175.810 174.700 -0.082 0.000 0.981 107 T CA -0.640 61.440 62.100 -0.035 0.000 0.955 107 T CB 0.970 69.845 68.868 0.011 0.000 1.060 107 T HN 0.689 nan 8.240 nan 0.000 0.531 108 E N 0.365 120.523 120.200 -0.070 0.000 2.110 108 E HA -0.247 4.105 4.350 0.003 0.000 0.193 108 E C 1.793 178.298 176.600 -0.157 0.000 0.988 108 E CA 1.553 57.881 56.400 -0.120 0.000 0.804 108 E CB -0.528 29.130 29.700 -0.071 0.000 0.745 108 E HN 0.905 nan 8.360 nan 0.000 0.458 109 E N 1.062 121.218 120.200 -0.074 0.000 2.072 109 E HA -0.088 4.263 4.350 0.003 0.000 0.191 109 E C 2.199 178.673 176.600 -0.210 0.000 0.985 109 E CA 1.107 57.469 56.400 -0.064 0.000 0.801 109 E CB -0.368 29.390 29.700 0.096 0.000 0.750 109 E HN 0.371 nan 8.360 nan 0.000 0.452 110 G N -0.139 108.556 108.800 -0.174 0.000 2.418 110 G HA2 -0.274 3.688 3.960 0.003 0.000 0.217 110 G HA3 -0.274 3.688 3.960 0.003 0.000 0.217 110 G C 1.614 176.310 174.900 -0.342 0.000 1.158 110 G CA 1.340 46.249 45.100 -0.319 0.000 0.771 110 G HN 0.272 nan 8.290 nan 0.000 0.545 111 T N 0.381 114.721 114.554 -0.356 0.000 2.684 111 T HA -0.113 4.238 4.350 0.003 0.000 0.267 111 T C 2.083 176.259 174.700 -0.873 0.000 1.036 111 T CA 1.558 63.319 62.100 -0.566 0.000 1.148 111 T CB -0.207 68.290 68.868 -0.620 0.000 0.863 111 T HN 0.540 nan 8.240 nan 0.000 0.436 112 E N 0.437 120.210 120.200 -0.712 0.000 2.038 112 E HA -0.152 4.200 4.350 0.003 0.000 0.195 112 E C 2.234 178.699 176.600 -0.226 0.000 1.000 112 E CA 1.245 57.369 56.400 -0.460 0.000 0.803 112 E CB -0.170 29.391 29.700 -0.232 0.000 0.750 112 E HN 0.239 nan 8.360 nan 0.000 0.448 113 V N 0.721 120.464 119.914 -0.285 0.000 2.332 113 V HA -0.248 3.874 4.120 0.003 0.000 0.248 113 V C 2.081 177.984 176.094 -0.318 0.000 1.055 113 V CA 1.986 64.118 62.300 -0.280 0.000 1.038 113 V CB -0.646 30.843 31.823 -0.557 0.000 0.651 113 V HN 0.352 nan 8.190 nan 0.000 0.450 114 F N -0.279 119.414 119.950 -0.428 0.000 2.095 114 F HA -0.196 4.333 4.527 0.003 0.000 0.298 114 F C 2.105 177.771 175.800 -0.223 0.000 1.104 114 F CA 1.867 59.627 58.000 -0.401 0.000 1.232 114 F CB -0.346 38.395 39.000 -0.432 0.000 0.987 114 F HN 0.177 nan 8.300 nan 0.000 0.475 115 W N -0.066 121.170 121.300 -0.106 0.000 2.358 115 W HA -0.130 4.532 4.660 0.002 0.000 0.303 115 W C 2.997 179.469 176.519 -0.078 0.000 1.208 115 W CA 1.277 58.635 57.345 0.021 0.000 1.274 115 W CB -1.834 27.717 29.460 0.152 0.000 1.138 115 W HN 0.115 nan 8.180 nan 0.000 0.515 116 S N 0.257 116.039 115.700 0.137 0.000 2.356 116 S HA -0.152 4.319 4.470 0.003 0.000 0.223 116 S C 2.060 176.639 174.600 -0.035 0.000 1.032 116 S CA 1.342 59.602 58.200 0.101 0.000 1.005 116 S CB -0.420 62.874 63.200 0.157 0.000 0.867 116 S HN 0.143 nan 8.310 nan 0.000 0.449 117 L N 0.713 121.702 121.223 -0.390 0.000 2.013 117 L HA -0.133 4.208 4.340 0.003 0.000 0.212 117 L C 2.356 179.170 176.870 -0.093 0.000 1.073 117 L CA 0.923 55.434 54.840 -0.548 0.000 0.753 117 L CB -0.466 40.897 42.059 -1.160 0.000 0.890 117 L HN 0.327 nan 8.230 nan 0.000 0.432 118 L N -0.387 120.630 121.223 -0.344 0.000 2.131 118 L HA -0.211 4.131 4.340 0.003 0.000 0.210 118 L C 2.419 179.205 176.870 -0.140 0.000 1.092 118 L CA 1.659 56.298 54.840 -0.335 0.000 0.759 118 L CB -0.803 40.719 42.059 -0.896 0.000 0.903 118 L HN 0.300 nan 8.230 nan 0.000 0.435 119 E N -0.956 119.225 120.200 -0.031 0.000 2.347 119 E HA -0.138 4.213 4.350 0.003 0.000 0.196 119 E C 1.652 178.301 176.600 0.082 0.000 1.008 119 E CA 0.479 56.911 56.400 0.053 0.000 0.852 119 E CB 0.109 29.881 29.700 0.120 0.000 0.783 119 E HN 0.571 nan 8.360 nan 0.000 0.505 120 E N 0.246 120.541 120.200 0.158 0.000 2.385 120 E HA -0.031 4.321 4.350 0.003 0.000 0.194 120 E C 0.189 176.822 176.600 0.054 0.000 1.013 120 E CA -0.241 56.264 56.400 0.175 0.000 0.866 120 E CB 0.024 29.931 29.700 0.346 0.000 0.832 120 E HN 0.139 nan 8.360 nan 0.000 0.500 121 F N 2.989 122.869 119.950 -0.117 0.000 2.569 121 F HA -0.082 4.447 4.527 0.003 0.000 0.395 121 F C 0.007 175.563 175.800 -0.406 0.000 1.028 121 F CA 0.296 57.997 58.000 -0.498 0.000 1.158 121 F CB 0.385 39.087 39.000 -0.496 0.000 1.023 121 F HN -0.248 nan 8.300 nan 0.000 0.547 122 D N 9.351 129.054 120.400 -1.163 0.000 2.421 122 D HA 0.271 4.913 4.640 0.003 0.000 0.254 122 D C -1.877 173.715 176.300 -1.180 0.000 1.238 122 D CA -2.246 51.209 54.000 -0.909 0.000 0.919 122 D CB 1.719 42.216 40.800 -0.505 0.000 1.152 122 D HN 0.214 nan 8.370 nan 0.000 0.552 123 P HA -0.129 nan 4.420 nan 0.000 0.218 123 P C 1.227 178.077 177.300 -0.750 0.000 1.149 123 P CA 1.113 63.448 63.100 -1.274 0.000 0.817 123 P CB -0.152 30.564 31.700 -1.640 0.000 0.785 124 T N -2.809 111.446 114.554 -0.498 0.000 3.077 124 T HA -0.050 4.301 4.350 0.003 0.000 0.269 124 T C 1.571 176.194 174.700 -0.129 0.000 1.146 124 T CA 0.664 62.670 62.100 -0.155 0.000 1.091 124 T CB -0.694 68.108 68.868 -0.110 0.000 0.892 124 T HN 0.159 nan 8.240 nan 0.000 0.533 125 R N 1.102 121.457 120.500 -0.243 0.000 2.427 125 R HA 0.293 4.634 4.340 0.003 0.000 0.262 125 R C 0.273 176.479 176.300 -0.156 0.000 0.943 125 R CA -0.248 55.745 56.100 -0.179 0.000 1.081 125 R CB 0.183 30.358 30.300 -0.208 0.000 1.166 125 R HN 0.329 nan 8.270 nan 0.000 0.534 126 N N 0.257 118.877 118.700 -0.133 0.000 2.407 126 N HA 0.174 4.915 4.740 0.003 0.000 0.277 126 N C 0.153 175.689 175.510 0.044 0.000 0.995 126 N CA -0.008 52.999 53.050 -0.073 0.000 0.903 126 N CB 1.899 40.308 38.487 -0.130 0.000 1.218 126 N HN 0.030 nan 8.380 nan 0.000 0.487 127 A N 3.453 126.291 122.820 0.030 0.000 1.968 127 A HA -0.011 4.310 4.320 0.003 0.000 0.217 127 A C 1.903 179.523 177.584 0.060 0.000 1.169 127 A CA 0.994 53.056 52.037 0.041 0.000 0.638 127 A CB -0.248 18.765 19.000 0.023 0.000 0.812 127 A HN 0.507 nan 8.150 nan 0.000 0.446 128 V N -1.095 118.861 119.914 0.070 0.000 2.307 128 V HA -0.231 3.890 4.120 0.003 0.000 0.245 128 V C 2.221 178.381 176.094 0.110 0.000 1.045 128 V CA 2.082 64.430 62.300 0.080 0.000 1.024 128 V CB -0.950 30.916 31.823 0.072 0.000 0.651 128 V HN 0.646 nan 8.190 nan 0.000 0.449 129 F N 1.298 121.253 119.950 0.007 0.000 2.043 129 F HA -0.231 4.297 4.527 0.002 0.000 0.297 129 F C 2.475 178.304 175.800 0.049 0.000 1.121 129 F CA 2.041 60.064 58.000 0.038 0.000 1.199 129 F CB -0.302 38.688 39.000 -0.016 0.000 0.968 129 F HN -0.014 nan 8.300 nan 0.000 0.478 130 K N -0.117 120.335 120.400 0.088 0.000 2.063 130 K HA -0.130 4.192 4.320 0.003 0.000 0.208 130 K C 2.307 178.870 176.600 -0.061 0.000 1.048 130 K CA 1.262 57.541 56.287 -0.013 0.000 0.928 130 K CB -1.058 31.483 32.500 0.068 0.000 0.713 130 K HN 0.483 nan 8.250 nan 0.000 0.442 131 G N 1.063 109.856 108.800 -0.013 0.000 2.470 131 G HA2 -0.224 3.738 3.960 0.003 0.000 0.220 131 G HA3 -0.224 3.738 3.960 0.003 0.000 0.220 131 G C 1.396 176.291 174.900 -0.007 0.000 1.121 131 G CA 1.158 46.258 45.100 0.000 0.000 0.766 131 G HN 0.420 nan 8.290 nan 0.000 0.553 132 S N -0.958 114.716 115.700 -0.043 0.000 2.539 132 S HA 0.163 4.634 4.470 0.003 0.000 0.221 132 S C 1.786 176.347 174.600 -0.065 0.000 0.987 132 S CA -0.033 58.163 58.200 -0.006 0.000 0.929 132 S CB 0.197 63.444 63.200 0.078 0.000 0.832 132 S HN 0.185 nan 8.310 nan 0.000 0.492 133 Q N 2.004 121.704 119.800 -0.166 0.000 2.084 133 Q HA 0.057 4.398 4.340 0.003 0.000 0.202 133 Q C -0.720 175.333 176.000 0.088 0.000 0.978 133 Q CA 1.621 57.345 55.803 -0.132 0.000 0.844 133 Q CB -1.898 26.763 28.738 -0.128 0.000 0.898 133 Q HN 0.473 nan 8.270 nan 0.000 0.426 134 P HA -0.126 nan 4.420 nan 0.000 0.216 134 P C 1.427 178.767 177.300 0.065 0.000 1.150 134 P CA 1.048 64.195 63.100 0.078 0.000 0.837 134 P CB -0.124 31.596 31.700 0.034 0.000 0.786 135 L N -2.815 118.455 121.223 0.078 0.000 2.072 135 L HA -0.155 4.187 4.340 0.003 0.000 0.205 135 L C 2.564 179.503 176.870 0.116 0.000 1.079 135 L CA 1.290 56.216 54.840 0.143 0.000 0.752 135 L CB -0.966 41.211 42.059 0.197 0.000 0.906 135 L HN -0.072 nan 8.230 nan 0.000 0.436 136 Y N 0.185 120.405 120.300 -0.134 0.000 2.165 136 Y HA -0.326 4.226 4.550 0.003 0.000 0.286 136 Y C 2.587 178.276 175.900 -0.352 0.000 1.155 136 Y CA 1.975 59.869 58.100 -0.342 0.000 1.164 136 Y CB -0.182 37.878 38.460 -0.667 0.000 0.978 136 Y HN 0.212 nan 8.280 nan 0.000 0.513 137 H N -1.411 117.671 119.070 0.020 0.000 2.395 137 H HA -0.114 4.444 4.556 0.003 0.000 0.299 137 H C 1.918 177.153 175.328 -0.155 0.000 1.070 137 H CA 1.452 57.470 56.048 -0.050 0.000 1.356 137 H CB -0.139 29.615 29.762 -0.013 0.000 1.401 137 H HN 0.341 nan 8.280 nan 0.000 0.524 138 L N -0.735 120.416 121.223 -0.120 0.000 2.072 138 L HA -0.079 4.262 4.340 0.003 0.000 0.205 138 L C 1.063 177.655 176.870 -0.462 0.000 1.079 138 L CA 1.617 56.251 54.840 -0.343 0.000 0.752 138 L CB -0.180 41.571 42.059 -0.514 0.000 0.906 138 L HN 0.135 nan 8.230 nan 0.000 0.436 139 F N -0.795 119.060 119.950 -0.159 0.000 2.678 139 F HA 0.388 4.916 4.527 0.002 0.000 0.291 139 F C 1.930 177.570 175.800 -0.266 0.000 1.123 139 F CA 0.466 58.360 58.000 -0.177 0.000 1.395 139 F CB -0.054 38.861 39.000 -0.141 0.000 1.121 139 F HN 0.135 nan 8.300 nan 0.000 0.592 140 G N 0.864 109.478 108.800 -0.310 0.000 2.175 140 G HA2 -0.247 3.715 3.960 0.003 0.000 0.244 140 G HA3 -0.247 3.715 3.960 0.003 0.000 0.244 140 G C 0.159 174.643 174.900 -0.694 0.000 0.982 140 G CA 0.299 45.115 45.100 -0.473 0.000 0.641 140 G HN 0.480 nan 8.290 nan 0.000 0.527 141 K N -1.101 118.885 120.400 -0.691 0.000 2.579 141 K HA 0.677 4.998 4.320 0.003 0.000 0.284 141 K C -0.582 175.861 176.600 -0.262 0.000 0.990 141 K CA -1.398 54.608 56.287 -0.469 0.000 0.880 141 K CB 0.865 33.292 32.500 -0.121 0.000 1.488 141 K HN -0.017 nan 8.250 nan 0.000 0.425 142 F N 2.095 122.165 119.950 0.199 0.000 2.553 142 F HA 0.127 4.655 4.527 0.002 0.000 0.356 142 F C -1.512 174.320 175.800 0.054 0.000 1.142 142 F CA -1.031 57.086 58.000 0.195 0.000 1.322 142 F CB -0.092 39.011 39.000 0.172 0.000 1.126 142 F HN 0.361 nan 8.300 nan 0.000 0.599 143 P HA 0.010 nan 4.420 nan 0.000 0.268 143 P C 0.266 177.593 177.300 0.045 0.000 1.204 143 P CA -0.010 63.135 63.100 0.074 0.000 0.768 143 P CB 0.759 32.507 31.700 0.079 0.000 0.842 144 E N 1.510 121.689 120.200 -0.034 0.000 2.153 144 E HA -0.082 4.269 4.350 0.003 0.000 0.194 144 E C 0.640 177.209 176.600 -0.052 0.000 0.988 144 E CA 1.240 57.609 56.400 -0.051 0.000 0.811 144 E CB -0.202 29.447 29.700 -0.084 0.000 0.746 144 E HN 0.460 nan 8.360 nan 0.000 0.466 145 V N -2.282 117.611 119.914 -0.036 0.000 5.359 145 V HA -0.339 3.783 4.120 0.003 0.000 0.278 145 V C 1.118 177.194 176.094 -0.030 0.000 0.622 145 V CA 0.934 63.222 62.300 -0.020 0.000 0.649 145 V CB -2.875 28.950 31.823 0.002 0.000 0.408 145 V HN 0.264 nan 8.190 nan 0.000 0.918 146 A N -0.395 122.401 122.820 -0.039 0.000 1.933 146 A HA -0.051 4.271 4.320 0.003 0.000 0.218 146 A C 1.275 178.859 177.584 -0.000 0.000 1.175 146 A CA 1.621 53.638 52.037 -0.033 0.000 0.628 146 A CB -0.258 18.719 19.000 -0.039 0.000 0.814 146 A HN 0.937 nan 8.150 nan 0.000 0.444 153 R N 1.022 121.659 120.500 0.228 0.000 2.092 153 R HA -0.068 4.274 4.340 0.003 0.000 0.231 153 R C 2.174 178.488 176.300 0.023 0.000 1.119 153 R CA 1.646 57.837 56.100 0.151 0.000 0.970 153 R CB -0.054 30.298 30.300 0.086 0.000 0.864 153 R HN 0.419 nan 8.270 nan 0.000 0.440 154 H N -0.495 118.636 119.070 0.102 0.000 2.436 154 H HA -0.015 4.543 4.556 0.003 0.000 0.294 154 H C 2.071 177.411 175.328 0.020 0.000 1.048 154 H CA 1.509 57.591 56.048 0.057 0.000 1.353 154 H CB 0.236 30.024 29.762 0.043 0.000 1.414 154 H HN 0.256 nan 8.280 nan 0.000 0.536 155 I N -0.422 120.215 120.570 0.113 0.000 2.277 155 I HA -0.224 3.948 4.170 0.003 0.000 0.243 155 I C 1.502 177.467 176.117 -0.253 0.000 1.094 155 I CA 1.105 62.358 61.300 -0.079 0.000 1.393 155 I CB -0.120 37.820 38.000 -0.100 0.000 1.078 155 I HN 0.085 nan 8.210 nan 0.000 0.417 156 Y N 0.859 121.079 120.300 -0.133 0.000 2.478 156 Y HA 0.379 4.930 4.550 0.003 0.000 0.261 156 Y C 1.256 177.116 175.900 -0.068 0.000 1.127 156 Y CA 0.340 58.300 58.100 -0.233 0.000 1.288 156 Y CB 0.141 38.201 38.460 -0.666 0.000 1.084 156 Y HN 0.190 nan 8.280 nan 0.000 0.530 157 G N 0.416 109.288 108.800 0.120 0.000 2.730 157 G HA2 -0.235 3.726 3.960 0.003 0.000 0.686 157 G HA3 -0.235 3.726 3.960 0.003 0.000 0.686 157 G C -0.140 174.865 174.900 0.175 0.000 1.343 157 G CA -0.258 44.901 45.100 0.097 0.000 0.826 157 G HN 0.148 nan 8.290 nan 0.000 0.582 158 D N 0.091 120.555 120.400 0.108 0.000 2.117 158 D HA -0.077 4.565 4.640 0.003 0.000 0.197 158 D C 2.033 178.437 176.300 0.175 0.000 0.987 158 D CA 1.464 55.539 54.000 0.124 0.000 0.829 158 D CB -0.113 40.727 40.800 0.067 0.000 0.961 158 D HN 0.544 nan 8.370 nan 0.000 0.460 159 D N 0.243 120.739 120.400 0.160 0.000 2.127 159 D HA -0.175 4.467 4.640 0.003 0.000 0.190 159 D C 1.232 177.702 176.300 0.284 0.000 1.000 159 D CA 0.542 54.648 54.000 0.176 0.000 0.839 159 D CB -0.452 40.412 40.800 0.108 0.000 0.955 159 D HN 0.165 nan 8.370 nan 0.000 0.446 163 I N 1.132 121.397 120.570 -0.508 0.000 2.286 163 I HA -0.193 3.979 4.170 0.003 0.000 0.248 163 I C 1.659 177.427 176.117 -0.582 0.000 1.115 163 I CA 1.596 62.383 61.300 -0.856 0.000 1.392 163 I CB -0.093 37.125 38.000 -1.303 0.000 1.065 163 I HN 0.065 nan 8.210 nan 0.000 0.418 164 F N 0.732 120.538 119.950 -0.241 0.000 2.126 164 F HA -0.233 4.295 4.527 0.002 0.000 0.299 164 F C 2.416 178.150 175.800 -0.112 0.000 1.096 164 F CA 1.433 59.338 58.000 -0.158 0.000 1.255 164 F CB -0.892 38.041 39.000 -0.112 0.000 0.997 164 F HN 0.030 nan 8.300 nan 0.000 0.479 165 E N -0.160 120.076 120.200 0.061 0.000 2.130 165 E HA -0.189 4.162 4.350 0.003 0.000 0.196 165 E C 1.968 178.563 176.600 -0.008 0.000 0.998 165 E CA 2.019 58.434 56.400 0.025 0.000 0.806 165 E CB -0.552 29.156 29.700 0.013 0.000 0.738 165 E HN 0.431 nan 8.360 nan 0.000 0.459 166 T N -3.253 111.267 114.554 -0.057 0.000 3.145 166 T HA 0.233 4.585 4.350 0.003 0.000 0.255 166 T C 1.522 176.209 174.700 -0.022 0.000 1.039 166 T CA 0.045 62.115 62.100 -0.049 0.000 0.928 166 T CB 0.332 69.150 68.868 -0.085 0.000 1.029 166 T HN -0.144 nan 8.240 nan 0.000 0.554 167 S N 1.340 117.027 115.700 -0.022 0.000 2.423 167 S HA -0.036 4.436 4.470 0.003 0.000 0.238 167 S C 1.449 176.108 174.600 0.098 0.000 1.028 167 S CA 1.352 59.559 58.200 0.012 0.000 1.000 167 S CB -0.234 62.967 63.200 0.002 0.000 0.797 167 S HN 0.657 nan 8.310 nan 0.000 0.487 168 L N -0.254 121.019 121.223 0.082 0.000 2.920 168 L HA 0.163 4.504 4.340 0.003 0.000 0.257 168 L C 1.615 178.548 176.870 0.105 0.000 1.150 168 L CA 0.193 55.095 54.840 0.104 0.000 0.959 168 L CB -0.162 41.940 42.059 0.072 0.000 1.321 168 L HN 0.123 nan 8.230 nan 0.000 0.555 169 T N 0.509 115.105 114.554 0.070 0.000 2.580 169 T HA -0.184 4.168 4.350 0.003 0.000 0.265 169 T C 1.492 176.231 174.700 0.064 0.000 1.063 169 T CA 2.116 64.243 62.100 0.045 0.000 1.170 169 T CB -0.408 68.463 68.868 0.004 0.000 0.863 169 T HN 0.321 nan 8.240 nan 0.000 0.418 170 N N 1.006 119.740 118.700 0.057 0.000 2.120 170 N HA 0.042 4.783 4.740 0.003 0.000 0.188 170 N C 1.882 177.567 175.510 0.292 0.000 1.024 170 N CA 0.780 53.870 53.050 0.068 0.000 0.852 170 N CB -0.555 37.780 38.487 -0.254 0.000 1.003 170 N HN 0.367 nan 8.380 nan 0.000 0.424 171 I N 0.541 121.343 120.570 0.386 0.000 2.286 171 I HA -0.239 3.933 4.170 0.003 0.000 0.248 171 I C 1.821 178.130 176.117 0.319 0.000 1.115 171 I CA 1.146 62.706 61.300 0.434 0.000 1.392 171 I CB -0.104 38.056 38.000 0.267 0.000 1.065 171 I HN 0.035 nan 8.210 nan 0.000 0.418 172 D N 0.679 121.194 120.400 0.192 0.000 2.178 172 D HA -0.157 4.485 4.640 0.003 0.000 0.202 172 D C 1.724 178.084 176.300 0.100 0.000 0.974 172 D CA 1.400 55.479 54.000 0.131 0.000 0.841 172 D CB -0.113 40.740 40.800 0.088 0.000 0.953 172 D HN 0.368 nan 8.370 nan 0.000 0.478 173 N N -0.608 118.144 118.700 0.088 0.000 2.446 173 N HA -0.024 4.718 4.740 0.003 0.000 0.179 173 N C 0.690 176.181 175.510 -0.031 0.000 1.054 173 N CA 0.427 53.494 53.050 0.028 0.000 0.905 173 N CB 0.391 38.887 38.487 0.015 0.000 0.973 173 N HN 0.073 nan 8.380 nan 0.000 0.448 174 D N -0.626 119.765 120.400 -0.016 0.000 2.355 174 D HA 0.122 4.763 4.640 0.003 0.000 0.206 174 D C -0.432 175.435 176.300 -0.721 0.000 1.010 174 D CA 0.557 54.352 54.000 -0.342 0.000 0.875 174 D CB 0.512 41.151 40.800 -0.268 0.000 0.966 174 D HN 0.048 nan 8.370 nan 0.000 0.512 175 F N 0.834 120.736 119.950 -0.080 0.000 2.563 175 F HA 0.298 4.827 4.527 0.003 0.000 0.316 175 F C 0.334 176.102 175.800 -0.054 0.000 1.076 175 F CA -1.149 56.797 58.000 -0.090 0.000 0.921 175 F CB 1.741 40.695 39.000 -0.077 0.000 1.209 175 F HN -0.303 nan 8.300 nan 0.000 0.462 176 E N -0.192 120.075 120.200 0.112 0.000 2.235 176 E HA 0.642 4.994 4.350 0.003 0.000 0.265 176 E C -1.331 175.322 176.600 0.089 0.000 0.940 176 E CA -1.103 55.342 56.400 0.075 0.000 0.819 176 E CB 1.662 31.375 29.700 0.023 0.000 1.206 176 E HN 0.363 nan 8.360 nan 0.000 0.409 177 S N 0.911 116.648 115.700 0.061 0.000 2.439 177 S HA 0.327 4.799 4.470 0.003 0.000 0.282 177 S C -0.306 174.312 174.600 0.031 0.000 1.170 177 S CA -0.824 57.403 58.200 0.045 0.000 1.054 177 S CB 0.597 63.822 63.200 0.042 0.000 0.956 177 S HN 0.483 nan 8.310 nan 0.000 0.490 178 V N 1.121 121.049 119.914 0.024 0.000 2.447 178 V HA 0.599 4.721 4.120 0.003 0.000 0.292 178 V C -0.201 175.895 176.094 0.003 0.000 1.021 178 V CA -1.053 61.254 62.300 0.013 0.000 0.850 178 V CB 0.924 32.753 31.823 0.011 0.000 1.005 178 V HN 0.823 nan 8.190 nan 0.000 0.426 179 N N 3.451 122.151 118.700 -0.000 0.000 2.780 179 N HA -0.169 4.573 4.740 0.003 0.000 0.247 179 N C 1.220 176.715 175.510 -0.025 0.000 1.076 179 N CA 1.576 54.620 53.050 -0.010 0.000 0.688 179 N CB -1.185 37.295 38.487 -0.011 0.000 0.957 179 N HN 2.191 nan 8.380 nan 0.000 0.551 180 G N -0.910 107.876 108.800 -0.024 0.000 2.180 180 G HA2 -0.363 3.598 3.960 0.003 0.000 0.263 180 G HA3 -0.363 3.598 3.960 0.003 0.000 0.263 180 G C 0.084 174.939 174.900 -0.074 0.000 0.989 180 G CA 1.356 46.426 45.100 -0.051 0.000 0.692 180 G HN 0.584 nan 8.290 nan 0.000 0.526 181 K N -0.826 119.549 120.400 -0.041 0.000 2.385 181 K HA 0.645 4.967 4.320 0.003 0.000 0.248 181 K C 0.251 176.856 176.600 0.008 0.000 0.955 181 K CA -1.058 55.209 56.287 -0.034 0.000 0.816 181 K CB 1.786 34.260 32.500 -0.043 0.000 1.250 181 K HN 0.081 nan 8.250 nan 0.000 0.434 182 L N 2.327 123.557 121.223 0.012 0.000 2.380 182 L HA 0.272 4.613 4.340 0.003 0.000 0.273 182 L C 0.162 177.108 176.870 0.125 0.000 1.138 182 L CA -0.042 54.819 54.840 0.036 0.000 0.832 182 L CB 0.321 42.288 42.059 -0.154 0.000 1.124 182 L HN 0.271 nan 8.230 nan 0.000 0.454 183 K N 2.791 123.321 120.400 0.217 0.000 2.471 183 K HA 0.245 4.567 4.320 0.003 0.000 0.252 183 K C -0.840 175.840 176.600 0.134 0.000 0.938 183 K CA -1.166 55.224 56.287 0.171 0.000 0.796 183 K CB 2.007 34.542 32.500 0.058 0.000 1.161 183 K HN 0.247 nan 8.250 nan 0.000 0.425 184 K N 3.260 123.638 120.400 -0.036 0.000 2.491 184 K HA -0.074 4.248 4.320 0.003 0.000 0.279 184 K C -0.111 176.238 176.600 -0.418 0.000 1.026 184 K CA 0.600 56.519 56.287 -0.614 0.000 1.070 184 K CB 0.260 32.337 32.500 -0.705 0.000 0.887 184 K HN 0.511 nan 8.250 nan 0.000 0.481 185 K N 2.469 122.586 120.400 -0.471 0.000 2.185 185 K HA 0.642 4.964 4.320 0.003 0.000 0.240 185 K C -0.820 175.597 176.600 -0.305 0.000 0.983 185 K CA -1.043 55.072 56.287 -0.287 0.000 0.873 185 K CB 1.520 33.911 32.500 -0.182 0.000 1.118 185 K HN 0.408 nan 8.250 nan 0.000 0.441 186 A N 2.361 125.063 122.820 -0.196 0.000 2.444 186 A HA 0.093 4.414 4.320 0.003 0.000 0.273 186 A C 0.061 177.562 177.584 -0.137 0.000 1.136 186 A CA -0.194 51.748 52.037 -0.157 0.000 0.799 186 A CB -0.105 18.836 19.000 -0.100 0.000 1.081 186 A HN 0.768 nan 8.150 nan 0.000 0.509 187 K N 0.000 120.314 120.400 -0.143 0.000 2.780 187 K HA 0.000 4.322 4.320 0.003 0.000 0.191 187 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 187 K CB 0.000 32.433 32.500 -0.112 0.000 1.064 187 K HN 0.000 nan 8.250 nan 0.000 0.543