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 2fwy_1_A DATA FIRST_RESID 17 DATA SEQUENCE VETFAFQAEI AQLMSLIINT FYSNKEIFLR ELISNSSDAL DKIRYESLTD DATA SEQUENCE PSKLDSGKEL HINLIPNKQD RTLTIVDTGI GMTKADLINN LGTIAKSGTK DATA SEQUENCE AFMEALQAGA DISMIGQFGV GFYSAYLVAE KVTVITKHND DEQYAWESSA DATA SEQUENCE GGSFTVRTDT GEPMGRGTKV ILHLKEDQTE YLEERRIKEI VKKHSQFIGY DATA SEQUENCE PITLFVE 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 17 V HA 0.000 nan 4.120 nan 0.000 0.244 17 V C 0.000 176.055 176.094 -0.065 0.000 1.182 17 V CA 0.000 62.297 62.300 -0.005 0.000 1.235 17 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 18 E N 1.965 122.125 120.200 -0.067 0.000 2.216 18 E HA 0.656 5.030 4.350 0.040 0.000 0.279 18 E C -0.555 175.799 176.600 -0.411 0.000 0.997 18 E CA -0.521 55.717 56.400 -0.269 0.000 0.817 18 E CB 2.034 31.576 29.700 -0.262 0.000 1.096 18 E HN 0.642 nan 8.360 nan 0.000 0.393 19 T N 3.046 117.228 114.554 -0.620 0.000 2.797 19 T HA 0.503 4.877 4.350 0.040 0.000 0.279 19 T C -0.859 173.282 174.700 -0.931 0.000 0.991 19 T CA -0.505 61.247 62.100 -0.581 0.000 0.979 19 T CB 0.293 68.943 68.868 -0.363 0.000 0.943 19 T HN 0.203 nan 8.240 nan 0.000 0.444 20 F N 0.868 120.360 119.950 -0.763 0.000 2.593 20 F HA 0.728 5.280 4.527 0.040 0.000 0.320 20 F C 0.305 175.606 175.800 -0.832 0.000 1.060 20 F CA -1.387 56.098 58.000 -0.858 0.000 0.940 20 F CB 1.387 39.636 39.000 -1.250 0.000 1.268 20 F HN 0.592 nan 8.300 nan 0.000 0.475 21 A N 1.579 124.247 122.820 -0.253 0.000 2.301 21 A HA 0.677 5.021 4.320 0.040 0.000 0.312 21 A C -0.962 176.659 177.584 0.061 0.000 1.182 21 A CA -0.408 51.565 52.037 -0.107 0.000 0.826 21 A CB 0.021 19.013 19.000 -0.014 0.000 1.134 21 A HN 0.526 nan 8.150 nan 0.000 0.501 22 F N 0.897 120.988 119.950 0.235 0.000 2.496 22 F HA 0.153 4.705 4.527 0.042 0.000 0.344 22 F C 1.444 177.345 175.800 0.168 0.000 1.155 22 F CA 0.738 58.933 58.000 0.324 0.000 1.302 22 F CB 0.658 39.806 39.000 0.247 0.000 1.159 22 F HN 0.601 nan 8.300 nan 0.000 0.595 23 Q N 1.122 121.141 119.800 0.366 0.000 2.392 23 Q HA 0.207 4.571 4.340 0.040 0.000 0.262 23 Q C 1.174 177.262 176.000 0.145 0.000 1.003 23 Q CA 0.136 56.057 55.803 0.196 0.000 0.888 23 Q CB 0.784 29.611 28.738 0.149 0.000 1.260 23 Q HN 0.856 nan 8.270 nan 0.000 0.435 24 A N 2.726 125.599 122.820 0.089 0.000 1.927 24 A HA -0.304 4.040 4.320 0.040 0.000 0.220 24 A C 1.701 179.291 177.584 0.009 0.000 1.185 24 A CA 2.155 54.221 52.037 0.049 0.000 0.639 24 A CB -0.388 18.630 19.000 0.031 0.000 0.820 24 A HN 0.829 nan 8.150 nan 0.000 0.451 25 E N -0.220 119.981 120.200 0.002 0.000 2.110 25 E HA -0.128 4.246 4.350 0.040 0.000 0.193 25 E C 1.856 178.398 176.600 -0.095 0.000 0.988 25 E CA 1.115 57.494 56.400 -0.035 0.000 0.804 25 E CB -0.220 29.468 29.700 -0.019 0.000 0.745 25 E HN 0.596 nan 8.360 nan 0.000 0.458 26 I N 0.614 121.118 120.570 -0.109 0.000 2.286 26 I HA -0.127 4.067 4.170 0.040 0.000 0.245 26 I C 2.227 178.108 176.117 -0.393 0.000 1.104 26 I CA 1.184 62.302 61.300 -0.304 0.000 1.397 26 I CB -1.504 36.352 38.000 -0.239 0.000 1.072 26 I HN 0.049 nan 8.210 nan 0.000 0.417 27 A N 0.269 122.967 122.820 -0.204 0.000 1.940 27 A HA -0.279 4.065 4.320 0.040 0.000 0.219 27 A C 2.363 179.845 177.584 -0.169 0.000 1.176 27 A CA 1.952 53.882 52.037 -0.179 0.000 0.631 27 A CB -0.772 18.240 19.000 0.021 0.000 0.814 27 A HN 0.541 nan 8.150 nan 0.000 0.446 28 Q N -0.924 118.801 119.800 -0.125 0.000 2.084 28 Q HA -0.162 4.202 4.340 0.040 0.000 0.202 28 Q C 1.973 177.895 176.000 -0.131 0.000 0.978 28 Q CA 1.633 57.374 55.803 -0.104 0.000 0.844 28 Q CB -0.251 28.441 28.738 -0.077 0.000 0.898 28 Q HN 0.568 nan 8.270 nan 0.000 0.426 29 L N 0.252 121.371 121.223 -0.175 0.000 2.017 29 L HA -0.158 4.206 4.340 0.040 0.000 0.208 29 L C 2.116 178.887 176.870 -0.164 0.000 1.073 29 L CA 1.854 56.602 54.840 -0.155 0.000 0.745 29 L CB -0.384 41.546 42.059 -0.214 0.000 0.894 29 L HN 0.329 nan 8.230 nan 0.000 0.432 30 M N -1.215 118.212 119.600 -0.288 0.000 2.117 30 M HA -0.206 4.298 4.480 0.040 0.000 0.262 30 M C 2.275 178.479 176.300 -0.160 0.000 1.065 30 M CA 1.934 57.069 55.300 -0.274 0.000 1.114 30 M CB -0.476 31.831 32.600 -0.488 0.000 1.361 30 M HN 0.257 nan 8.290 nan 0.000 0.408 31 S N 0.992 116.609 115.700 -0.138 0.000 2.368 31 S HA -0.133 4.361 4.470 0.040 0.000 0.225 31 S C 1.824 176.397 174.600 -0.045 0.000 1.030 31 S CA 1.199 59.353 58.200 -0.076 0.000 0.999 31 S CB -0.440 62.722 63.200 -0.063 0.000 0.844 31 S HN 0.443 nan 8.310 nan 0.000 0.459 32 L N 1.274 122.465 121.223 -0.055 0.000 2.046 32 L HA -0.055 4.309 4.340 0.040 0.000 0.208 32 L C 2.008 178.871 176.870 -0.011 0.000 1.077 32 L CA 1.407 56.222 54.840 -0.042 0.000 0.747 32 L CB -0.272 41.742 42.059 -0.074 0.000 0.896 32 L HN 0.282 nan 8.230 nan 0.000 0.432 33 I N -0.255 120.319 120.570 0.005 0.000 2.286 33 I HA -0.334 3.860 4.170 0.040 0.000 0.248 33 I C 2.276 178.429 176.117 0.060 0.000 1.115 33 I CA 1.469 62.796 61.300 0.045 0.000 1.392 33 I CB -0.174 37.874 38.000 0.081 0.000 1.065 33 I HN 0.299 nan 8.210 nan 0.000 0.418 34 I N 0.469 121.067 120.570 0.046 0.000 2.406 34 I HA -0.184 4.010 4.170 0.040 0.000 0.249 34 I C 1.857 178.012 176.117 0.063 0.000 1.122 34 I CA 0.961 62.298 61.300 0.062 0.000 1.431 34 I CB -0.281 37.744 38.000 0.042 0.000 1.087 34 I HN 0.291 nan 8.210 nan 0.000 0.424 35 N N -0.092 118.636 118.700 0.047 0.000 2.409 35 N HA 0.017 4.781 4.740 0.040 0.000 0.174 35 N C 0.531 176.094 175.510 0.088 0.000 1.037 35 N CA 0.438 53.523 53.050 0.059 0.000 0.898 35 N CB -0.070 38.437 38.487 0.033 0.000 1.010 35 N HN 0.156 nan 8.380 nan 0.000 0.445 36 T N 2.055 116.655 114.554 0.077 0.000 2.888 36 T HA 0.029 4.403 4.350 0.040 0.000 0.301 36 T C -0.089 174.719 174.700 0.181 0.000 1.001 36 T CA -0.270 61.894 62.100 0.107 0.000 1.147 36 T CB 0.186 69.082 68.868 0.048 0.000 0.931 36 T HN 0.008 nan 8.240 nan 0.000 0.541 37 F N 5.318 125.322 119.950 0.091 0.000 2.502 37 F HA 0.389 4.942 4.527 0.042 0.000 0.371 37 F C -0.533 175.382 175.800 0.191 0.000 1.083 37 F CA -0.938 57.127 58.000 0.108 0.000 1.174 37 F CB -0.057 38.984 39.000 0.068 0.000 1.096 37 F HN 0.569 nan 8.300 nan 0.000 0.545 38 Y N 4.838 124.790 120.300 -0.581 0.000 2.274 38 Y HA 0.226 4.795 4.550 0.032 0.000 0.323 38 Y C 0.079 175.723 175.900 -0.428 0.000 1.171 38 Y CA -0.686 57.170 58.100 -0.406 0.000 1.163 38 Y CB 0.985 39.362 38.460 -0.138 0.000 1.183 38 Y HN 0.501 nan 8.280 nan 0.000 0.424 39 S N 2.869 118.040 115.700 -0.882 0.000 2.428 39 S HA -0.126 4.368 4.470 0.040 0.000 0.230 39 S C 0.938 175.219 174.600 -0.531 0.000 1.014 39 S CA 1.021 58.858 58.200 -0.606 0.000 0.957 39 S CB -0.185 62.773 63.200 -0.404 0.000 0.784 39 S HN 0.658 nan 8.310 nan 0.000 0.499 40 N N 1.996 120.147 118.700 -0.915 0.000 3.210 40 N HA 0.098 4.862 4.740 0.040 0.000 0.314 40 N C 0.723 176.116 175.510 -0.194 0.000 1.291 40 N CA 0.032 52.779 53.050 -0.504 0.000 1.202 40 N CB -0.218 38.019 38.487 -0.416 0.000 1.475 40 N HN 0.272 nan 8.380 nan 0.000 0.554 41 K N 0.030 120.401 120.400 -0.049 0.000 2.211 41 K HA -0.169 4.175 4.320 0.040 0.000 0.203 41 K C 1.391 178.117 176.600 0.210 0.000 1.050 41 K CA 1.161 57.536 56.287 0.145 0.000 0.945 41 K CB 0.104 32.672 32.500 0.114 0.000 0.732 41 K HN 0.613 nan 8.250 nan 0.000 0.451 42 E N 1.587 121.909 120.200 0.204 0.000 2.333 42 E HA -0.215 4.159 4.350 0.040 0.000 0.200 42 E C 1.642 178.169 176.600 -0.123 0.000 1.010 42 E CA 1.229 57.710 56.400 0.135 0.000 0.841 42 E CB -0.740 29.117 29.700 0.262 0.000 0.757 42 E HN 0.479 nan 8.360 nan 0.000 0.508 43 I N -0.264 120.259 120.570 -0.078 0.000 2.916 43 I HA -0.102 4.092 4.170 0.040 0.000 0.267 43 I C 2.118 178.095 176.117 -0.232 0.000 1.263 43 I CA 0.592 61.742 61.300 -0.250 0.000 1.471 43 I CB -0.950 36.969 38.000 -0.134 0.000 1.089 43 I HN 0.158 nan 8.210 nan 0.000 0.468 44 F N 0.518 120.364 119.950 -0.173 0.000 2.171 44 F HA -0.093 4.460 4.527 0.042 0.000 0.300 44 F C 1.937 177.630 175.800 -0.179 0.000 1.090 44 F CA 1.199 59.085 58.000 -0.189 0.000 1.293 44 F CB -1.173 37.681 39.000 -0.243 0.000 1.013 44 F HN 0.161 nan 8.300 nan 0.000 0.486 45 L N 1.301 121.569 121.223 -1.591 0.000 2.046 45 L HA -0.097 4.267 4.340 0.040 0.000 0.208 45 L C 2.821 179.428 176.870 -0.438 0.000 1.077 45 L CA 1.865 56.075 54.840 -1.050 0.000 0.747 45 L CB -0.971 40.478 42.059 -1.016 0.000 0.896 45 L HN 0.334 nan 8.230 nan 0.000 0.432 46 R N -0.732 119.549 120.500 -0.364 0.000 2.091 46 R HA -0.174 4.190 4.340 0.040 0.000 0.238 46 R C 2.009 178.220 176.300 -0.149 0.000 1.136 46 R CA 1.598 57.579 56.100 -0.199 0.000 0.959 46 R CB -0.186 29.983 30.300 -0.219 0.000 0.856 46 R HN 0.387 nan 8.270 nan 0.000 0.437 47 E N 0.888 120.993 120.200 -0.158 0.000 2.077 47 E HA -0.185 4.189 4.350 0.040 0.000 0.193 47 E C 2.150 178.707 176.600 -0.072 0.000 0.989 47 E CA 1.150 57.491 56.400 -0.098 0.000 0.800 47 E CB -0.260 29.391 29.700 -0.083 0.000 0.746 47 E HN 0.443 nan 8.360 nan 0.000 0.452 48 L N 0.298 121.472 121.223 -0.081 0.000 2.072 48 L HA -0.078 4.286 4.340 0.040 0.000 0.205 48 L C 2.572 179.407 176.870 -0.059 0.000 1.079 48 L CA 0.730 55.543 54.840 -0.045 0.000 0.752 48 L CB -0.362 41.681 42.059 -0.027 0.000 0.906 48 L HN 0.064 nan 8.230 nan 0.000 0.436 49 I N -0.800 119.722 120.570 -0.080 0.000 2.315 49 I HA -0.285 3.909 4.170 0.040 0.000 0.248 49 I C 2.843 178.939 176.117 -0.034 0.000 1.117 49 I CA 1.248 62.514 61.300 -0.057 0.000 1.404 49 I CB -0.220 37.747 38.000 -0.055 0.000 1.071 49 I HN 0.231 nan 8.210 nan 0.000 0.419 50 S N 1.147 116.825 115.700 -0.037 0.000 2.368 50 S HA -0.178 4.316 4.470 0.040 0.000 0.225 50 S C 1.862 176.445 174.600 -0.029 0.000 1.030 50 S CA 1.649 59.837 58.200 -0.020 0.000 0.999 50 S CB -0.252 62.930 63.200 -0.030 0.000 0.844 50 S HN 0.403 nan 8.310 nan 0.000 0.459 51 N N 1.287 119.960 118.700 -0.045 0.000 2.166 51 N HA 0.015 4.779 4.740 0.040 0.000 0.186 51 N C 1.939 177.403 175.510 -0.076 0.000 1.019 51 N CA 1.346 54.360 53.050 -0.059 0.000 0.856 51 N CB -0.802 37.649 38.487 -0.060 0.000 0.993 51 N HN 0.358 nan 8.380 nan 0.000 0.426 52 S N 0.042 115.696 115.700 -0.078 0.000 2.368 52 S HA -0.109 4.385 4.470 0.040 0.000 0.225 52 S C 2.078 176.599 174.600 -0.133 0.000 1.030 52 S CA 1.105 59.237 58.200 -0.112 0.000 0.999 52 S CB -0.357 62.777 63.200 -0.110 0.000 0.844 52 S HN 0.389 nan 8.310 nan 0.000 0.459 53 S N 1.298 116.962 115.700 -0.060 0.000 2.368 53 S HA -0.164 4.330 4.470 0.040 0.000 0.225 53 S C 1.447 176.054 174.600 0.011 0.000 1.030 53 S CA 1.446 59.656 58.200 0.016 0.000 0.999 53 S CB -0.523 62.760 63.200 0.139 0.000 0.844 53 S HN 0.402 nan 8.310 nan 0.000 0.459 54 D N 1.389 121.782 120.400 -0.012 0.000 2.117 54 D HA 0.025 4.689 4.640 0.040 0.000 0.198 54 D C 2.216 178.489 176.300 -0.045 0.000 0.982 54 D CA 1.274 55.265 54.000 -0.016 0.000 0.828 54 D CB -0.680 40.100 40.800 -0.034 0.000 0.967 54 D HN 0.495 nan 8.370 nan 0.000 0.464 55 A N 0.541 123.310 122.820 -0.085 0.000 1.933 55 A HA -0.098 4.246 4.320 0.040 0.000 0.218 55 A C 2.357 179.864 177.584 -0.128 0.000 1.175 55 A CA 0.848 52.826 52.037 -0.099 0.000 0.628 55 A CB -0.691 18.238 19.000 -0.120 0.000 0.814 55 A HN 0.193 nan 8.150 nan 0.000 0.444 56 L N -0.686 120.402 121.223 -0.226 0.000 2.072 56 L HA -0.149 4.215 4.340 0.040 0.000 0.205 56 L C 2.070 178.864 176.870 -0.127 0.000 1.079 56 L CA 1.202 55.824 54.840 -0.364 0.000 0.752 56 L CB -0.552 40.892 42.059 -1.026 0.000 0.906 56 L HN 0.264 nan 8.230 nan 0.000 0.436 57 D N 0.185 120.595 120.400 0.017 0.000 2.123 57 D HA -0.221 4.443 4.640 0.040 0.000 0.196 57 D C 2.094 178.458 176.300 0.107 0.000 0.992 57 D CA 1.244 55.334 54.000 0.151 0.000 0.833 57 D CB 0.002 40.876 40.800 0.123 0.000 0.954 57 D HN 0.188 nan 8.370 nan 0.000 0.455 58 K N 0.089 120.518 120.400 0.049 0.000 2.026 58 K HA -0.148 4.196 4.320 0.040 0.000 0.208 58 K C 2.113 178.770 176.600 0.094 0.000 1.048 58 K CA 0.803 57.133 56.287 0.072 0.000 0.929 58 K CB -0.245 32.271 32.500 0.026 0.000 0.713 58 K HN -0.003 nan 8.250 nan 0.000 0.439 59 I N 1.418 122.002 120.570 0.023 0.000 2.286 59 I HA -0.206 3.988 4.170 0.040 0.000 0.248 59 I C 2.297 178.433 176.117 0.032 0.000 1.115 59 I CA 1.297 62.596 61.300 -0.001 0.000 1.392 59 I CB -0.288 37.677 38.000 -0.057 0.000 1.065 59 I HN 0.159 nan 8.210 nan 0.000 0.418 60 R N -0.844 119.698 120.500 0.069 0.000 2.070 60 R HA -0.266 4.098 4.340 0.040 0.000 0.233 60 R C 2.515 178.874 176.300 0.100 0.000 1.137 60 R CA 2.064 58.220 56.100 0.094 0.000 0.945 60 R CB -0.774 29.621 30.300 0.158 0.000 0.845 60 R HN 0.462 nan 8.270 nan 0.000 0.430 61 Y N 1.681 121.997 120.300 0.026 0.000 2.097 61 Y HA -0.234 4.341 4.550 0.041 0.000 0.282 61 Y C 1.892 177.797 175.900 0.009 0.000 1.152 61 Y CA 2.197 60.308 58.100 0.018 0.000 1.136 61 Y CB -0.252 38.218 38.460 0.017 0.000 0.975 61 Y HN 0.200 nan 8.280 nan 0.000 0.498 62 E N -0.417 119.775 120.200 -0.013 0.000 2.160 62 E HA -0.208 4.166 4.350 0.040 0.000 0.195 62 E C 2.303 178.824 176.600 -0.131 0.000 0.991 62 E CA 1.500 57.838 56.400 -0.103 0.000 0.810 62 E CB -0.256 29.458 29.700 0.023 0.000 0.742 62 E HN 0.635 nan 8.360 nan 0.000 0.466 63 S N 0.608 116.259 115.700 -0.082 0.000 2.447 63 S HA -0.073 4.421 4.470 0.040 0.000 0.233 63 S C 1.993 176.539 174.600 -0.089 0.000 1.006 63 S CA 0.445 58.605 58.200 -0.066 0.000 0.957 63 S CB -0.324 62.857 63.200 -0.031 0.000 0.773 63 S HN 0.190 nan 8.310 nan 0.000 0.507 64 L N 1.763 122.902 121.223 -0.139 0.000 2.131 64 L HA -0.057 4.307 4.340 0.040 0.000 0.210 64 L C 2.851 179.638 176.870 -0.139 0.000 1.092 64 L CA 1.619 56.377 54.840 -0.137 0.000 0.759 64 L CB -0.928 41.026 42.059 -0.175 0.000 0.903 64 L HN 0.634 nan 8.230 nan 0.000 0.435 65 T N -5.675 108.772 114.554 -0.177 0.000 3.022 65 T HA 0.039 4.413 4.350 0.040 0.000 0.250 65 T C 0.309 174.959 174.700 -0.084 0.000 1.060 65 T CA -0.112 61.910 62.100 -0.130 0.000 1.013 65 T CB 0.262 69.037 68.868 -0.153 0.000 0.982 65 T HN 0.053 nan 8.240 nan 0.000 0.508 66 D N 1.106 121.459 120.400 -0.079 0.000 2.411 66 D HA 0.355 5.019 4.640 0.040 0.000 0.239 66 D C -2.474 173.799 176.300 -0.044 0.000 1.307 66 D CA -2.099 51.871 54.000 -0.050 0.000 0.930 66 D CB 1.661 42.437 40.800 -0.040 0.000 1.395 66 D HN -0.140 nan 8.370 nan 0.000 0.536 67 P HA -0.149 nan 4.420 nan 0.000 0.218 67 P C 1.376 178.663 177.300 -0.023 0.000 1.146 67 P CA 1.101 64.184 63.100 -0.028 0.000 0.813 67 P CB 0.215 31.901 31.700 -0.023 0.000 0.778 68 S N -0.650 115.037 115.700 -0.021 0.000 2.474 68 S HA -0.114 4.380 4.470 0.040 0.000 0.235 68 S C 1.663 176.250 174.600 -0.021 0.000 0.997 68 S CA 0.847 59.037 58.200 -0.017 0.000 0.949 68 S CB -0.868 62.325 63.200 -0.013 0.000 0.766 68 S HN 0.191 nan 8.310 nan 0.000 0.517 69 K N 0.628 121.011 120.400 -0.028 0.000 2.442 69 K HA 0.183 4.527 4.320 0.040 0.000 0.198 69 K C 1.117 177.693 176.600 -0.042 0.000 1.042 69 K CA 0.633 56.896 56.287 -0.039 0.000 0.958 69 K CB -0.255 32.217 32.500 -0.046 0.000 0.766 69 K HN 0.452 nan 8.250 nan 0.000 0.474 70 L N 0.490 121.696 121.223 -0.028 0.000 2.667 70 L HA 0.028 4.392 4.340 0.040 0.000 0.232 70 L C 0.646 177.507 176.870 -0.015 0.000 1.138 70 L CA -0.080 54.748 54.840 -0.021 0.000 0.921 70 L CB 0.160 42.212 42.059 -0.011 0.000 1.180 70 L HN 0.022 nan 8.230 nan 0.000 0.487 71 D N 0.072 120.462 120.400 -0.016 0.000 2.310 71 D HA -0.113 4.551 4.640 0.040 0.000 0.212 71 D C 1.982 178.276 176.300 -0.011 0.000 0.965 71 D CA 1.198 55.191 54.000 -0.011 0.000 0.879 71 D CB 0.214 41.008 40.800 -0.010 0.000 0.921 71 D HN 0.313 nan 8.370 nan 0.000 0.510 72 S N -0.745 114.944 115.700 -0.017 0.000 2.605 72 S HA 0.412 4.906 4.470 0.040 0.000 0.217 72 S C 0.940 175.534 174.600 -0.010 0.000 0.958 72 S CA 0.036 58.226 58.200 -0.017 0.000 0.919 72 S CB 0.665 63.847 63.200 -0.031 0.000 0.780 72 S HN 0.216 nan 8.310 nan 0.000 0.507 73 G N 0.877 109.675 108.800 -0.004 0.000 2.677 73 G HA2 0.083 4.067 3.960 0.040 0.000 0.321 73 G HA3 0.083 4.067 3.960 0.040 0.000 0.321 73 G C -0.201 174.707 174.900 0.014 0.000 1.449 73 G CA -0.841 44.266 45.100 0.011 0.000 1.064 73 G HN 0.089 nan 8.290 nan 0.000 0.627 74 K N 0.246 120.658 120.400 0.019 0.000 2.262 74 K HA 0.054 4.398 4.320 0.040 0.000 0.200 74 K C 1.056 177.682 176.600 0.043 0.000 1.049 74 K CA 0.265 56.566 56.287 0.023 0.000 0.979 74 K CB 0.494 33.003 32.500 0.015 0.000 0.773 74 K HN 0.601 nan 8.250 nan 0.000 0.474 75 E N 1.803 122.036 120.200 0.055 0.000 2.366 75 E HA 0.042 4.416 4.350 0.040 0.000 0.266 75 E C -0.991 175.721 176.600 0.186 0.000 1.015 75 E CA -0.027 56.424 56.400 0.084 0.000 0.906 75 E CB 0.431 30.140 29.700 0.014 0.000 0.979 75 E HN 0.091 nan 8.360 nan 0.000 0.443 76 L N 7.473 128.816 121.223 0.201 0.000 2.324 76 L HA 0.398 4.762 4.340 0.040 0.000 0.274 76 L C -0.178 176.858 176.870 0.277 0.000 1.012 76 L CA -0.715 54.224 54.840 0.165 0.000 0.859 76 L CB 0.429 42.571 42.059 0.138 0.000 1.224 76 L HN 0.598 nan 8.230 nan 0.000 0.429 77 H N 2.818 121.877 119.070 -0.019 0.000 2.933 77 H HA 0.643 5.222 4.556 0.040 0.000 0.310 77 H C -1.484 173.834 175.328 -0.016 0.000 1.351 77 H CA -1.142 54.928 56.048 0.037 0.000 1.137 77 H CB 1.932 31.738 29.762 0.074 0.000 1.853 77 H HN 0.306 nan 8.280 nan 0.000 0.539 78 I N 1.415 121.960 120.570 -0.042 0.000 2.533 78 I HA 0.277 4.471 4.170 0.040 0.000 0.290 78 I C -0.914 175.189 176.117 -0.024 0.000 1.056 78 I CA -0.774 60.455 61.300 -0.118 0.000 1.057 78 I CB 1.969 39.947 38.000 -0.037 0.000 1.240 78 I HN 0.354 nan 8.210 nan 0.000 0.423 79 N N 6.732 125.370 118.700 -0.103 0.000 2.284 79 N HA 0.612 5.376 4.740 0.040 0.000 0.300 79 N C -1.218 174.185 175.510 -0.177 0.000 1.047 79 N CA -0.494 52.507 53.050 -0.082 0.000 0.821 79 N CB 2.684 41.046 38.487 -0.208 0.000 1.337 79 N HN 0.419 nan 8.380 nan 0.000 0.482 80 L N 2.813 123.957 121.223 -0.131 0.000 2.316 80 L HA 0.581 4.945 4.340 0.040 0.000 0.280 80 L C -0.370 176.391 176.870 -0.181 0.000 1.006 80 L CA -0.490 54.283 54.840 -0.112 0.000 0.836 80 L CB 1.056 43.109 42.059 -0.010 0.000 1.221 80 L HN 0.344 nan 8.230 nan 0.000 0.418 81 I N 5.660 126.082 120.570 -0.246 0.000 2.390 81 I HA 0.369 4.562 4.170 0.040 0.000 0.283 81 I C -2.304 173.771 176.117 -0.070 0.000 1.016 81 I CA -1.718 59.439 61.300 -0.239 0.000 1.151 81 I CB 1.989 39.734 38.000 -0.425 0.000 1.293 81 I HN 0.322 nan 8.210 nan 0.000 0.458 82 P HA 0.251 nan 4.420 nan 0.000 0.290 82 P C -1.205 176.119 177.300 0.039 0.000 1.275 82 P CA -0.598 62.523 63.100 0.036 0.000 0.841 82 P CB 1.827 33.566 31.700 0.066 0.000 1.042 83 N N 2.339 121.055 118.700 0.027 0.000 2.594 83 N HA 0.098 4.862 4.740 0.040 0.000 0.280 83 N C 0.522 176.050 175.510 0.030 0.000 1.156 83 N CA -0.282 52.787 53.050 0.031 0.000 0.831 83 N CB 1.184 39.684 38.487 0.020 0.000 1.379 83 N HN 0.173 nan 8.380 nan 0.000 0.536 84 K N 1.520 121.940 120.400 0.034 0.000 2.147 84 K HA -0.134 4.210 4.320 0.040 0.000 0.205 84 K C 1.180 177.799 176.600 0.032 0.000 1.049 84 K CA 1.429 57.735 56.287 0.031 0.000 0.936 84 K CB 0.323 32.840 32.500 0.029 0.000 0.722 84 K HN 0.431 nan 8.250 nan 0.000 0.446 85 Q N 0.967 120.787 119.800 0.033 0.000 2.061 85 Q HA -0.151 4.212 4.340 0.040 0.000 0.204 85 Q C 1.195 177.218 176.000 0.039 0.000 0.984 85 Q CA 1.628 57.451 55.803 0.034 0.000 0.846 85 Q CB 0.006 28.764 28.738 0.033 0.000 0.902 85 Q HN 0.276 nan 8.270 nan 0.000 0.421 86 D N -0.905 119.520 120.400 0.042 0.000 2.349 86 D HA 0.049 4.713 4.640 0.040 0.000 0.214 86 D C -0.190 176.147 176.300 0.061 0.000 1.063 86 D CA 0.025 54.059 54.000 0.056 0.000 0.847 86 D CB 0.163 40.996 40.800 0.055 0.000 0.933 86 D HN 0.131 nan 8.370 nan 0.000 0.513 87 R N 1.100 121.626 120.500 0.042 0.000 3.264 87 R HA -0.169 4.195 4.340 0.040 0.000 0.251 87 R C -0.967 175.344 176.300 0.017 0.000 0.971 87 R CA 0.945 57.067 56.100 0.038 0.000 0.658 87 R CB -2.171 28.160 30.300 0.051 0.000 1.095 87 R HN 0.333 nan 8.270 nan 0.000 0.443 88 T N -1.829 112.715 114.554 -0.018 0.000 2.907 88 T HA 0.660 5.034 4.350 0.040 0.000 0.292 88 T C -0.585 174.080 174.700 -0.058 0.000 1.043 88 T CA -1.127 60.917 62.100 -0.093 0.000 1.003 88 T CB 2.273 71.032 68.868 -0.182 0.000 1.084 88 T HN 0.173 nan 8.240 nan 0.000 0.483 89 L N 1.727 122.908 121.223 -0.071 0.000 2.372 89 L HA 0.681 5.045 4.340 0.040 0.000 0.274 89 L C -0.696 176.139 176.870 -0.059 0.000 0.988 89 L CA -0.063 54.764 54.840 -0.021 0.000 0.833 89 L CB 1.888 43.983 42.059 0.060 0.000 1.236 89 L HN 0.955 nan 8.230 nan 0.000 0.410 90 T N 6.083 120.590 114.554 -0.079 0.000 2.797 90 T HA 0.625 4.999 4.350 0.040 0.000 0.279 90 T C -0.421 174.218 174.700 -0.101 0.000 0.991 90 T CA -0.094 61.947 62.100 -0.097 0.000 0.979 90 T CB 1.050 69.845 68.868 -0.122 0.000 0.943 90 T HN 0.328 nan 8.240 nan 0.000 0.444 91 I N 3.685 124.209 120.570 -0.077 0.000 2.328 91 I HA 0.355 4.549 4.170 0.040 0.000 0.287 91 I C -0.279 175.774 176.117 -0.108 0.000 1.012 91 I CA -0.434 60.816 61.300 -0.084 0.000 1.195 91 I CB 1.257 39.227 38.000 -0.050 0.000 1.350 91 I HN 0.332 nan 8.210 nan 0.000 0.464 92 V N 5.647 125.471 119.914 -0.150 0.000 2.513 92 V HA 0.688 4.832 4.120 0.040 0.000 0.299 92 V C -0.643 175.327 176.094 -0.207 0.000 1.035 92 V CA -0.594 61.605 62.300 -0.168 0.000 0.889 92 V CB 1.875 33.581 31.823 -0.196 0.000 0.988 92 V HN 0.857 nan 8.190 nan 0.000 0.440 93 D N 0.904 121.180 120.400 -0.206 0.000 2.596 93 D HA 0.465 5.129 4.640 0.040 0.000 0.234 93 D C -0.037 176.121 176.300 -0.237 0.000 1.181 93 D CA -0.432 53.414 54.000 -0.257 0.000 0.856 93 D CB 1.965 42.638 40.800 -0.212 0.000 1.498 93 D HN 0.494 nan 8.370 nan 0.000 0.446 94 T N -1.274 113.124 114.554 -0.260 0.000 3.242 94 T HA 0.550 4.924 4.350 0.040 0.000 0.253 94 T C 0.917 175.528 174.700 -0.149 0.000 0.946 94 T CA -0.439 61.566 62.100 -0.160 0.000 0.944 94 T CB -0.190 68.629 68.868 -0.082 0.000 1.122 94 T HN 0.550 nan 8.240 nan 0.000 0.546 95 G N 1.177 109.874 108.800 -0.172 0.000 2.485 95 G HA2 0.412 4.396 3.960 0.040 0.000 0.260 95 G HA3 0.412 4.396 3.960 0.040 0.000 0.260 95 G C 0.846 175.669 174.900 -0.128 0.000 1.459 95 G CA -0.609 44.392 45.100 -0.165 0.000 1.060 95 G HN 0.330 nan 8.290 nan 0.000 0.546 96 I N 0.186 120.689 120.570 -0.113 0.000 2.454 96 I HA 0.174 4.368 4.170 0.040 0.000 0.254 96 I C 1.486 177.537 176.117 -0.111 0.000 1.156 96 I CA 1.992 63.219 61.300 -0.121 0.000 1.433 96 I CB -0.668 37.300 38.000 -0.053 0.000 1.082 96 I HN 1.125 nan 8.210 nan 0.000 0.432 97 G N 0.245 109.015 108.800 -0.050 0.000 2.829 97 G HA2 -0.226 3.758 3.960 0.040 0.000 0.628 97 G HA3 -0.226 3.758 3.960 0.040 0.000 0.628 97 G C -0.409 174.554 174.900 0.106 0.000 1.412 97 G CA -0.089 45.016 45.100 0.008 0.000 0.864 97 G HN 0.296 nan 8.290 nan 0.000 0.544 98 M N 0.977 120.628 119.600 0.086 0.000 2.464 98 M HA 0.512 5.016 4.480 0.040 0.000 0.308 98 M C 0.858 177.188 176.300 0.049 0.000 1.127 98 M CA -0.416 54.901 55.300 0.027 0.000 0.913 98 M CB 2.519 35.057 32.600 -0.104 0.000 1.689 98 M HN 1.054 nan 8.290 nan 0.000 0.445 99 T N -1.916 112.589 114.554 -0.081 0.000 2.770 99 T HA 0.287 4.661 4.350 0.040 0.000 0.281 99 T C 0.890 175.500 174.700 -0.150 0.000 0.981 99 T CA -0.611 61.439 62.100 -0.083 0.000 0.955 99 T CB 1.233 69.968 68.868 -0.221 0.000 1.060 99 T HN 0.810 nan 8.240 nan 0.000 0.531 100 K N -0.094 120.152 120.400 -0.257 0.000 2.097 100 K HA -0.008 4.336 4.320 0.040 0.000 0.205 100 K C 2.424 178.843 176.600 -0.302 0.000 1.050 100 K CA 1.024 56.978 56.287 -0.555 0.000 0.938 100 K CB -0.768 31.340 32.500 -0.655 0.000 0.718 100 K HN 0.699 nan 8.250 nan 0.000 0.442 101 A N 1.533 124.235 122.820 -0.197 0.000 1.930 101 A HA -0.179 4.165 4.320 0.040 0.000 0.217 101 A C 1.617 179.111 177.584 -0.150 0.000 1.175 101 A CA 1.818 53.767 52.037 -0.147 0.000 0.627 101 A CB -0.450 18.485 19.000 -0.108 0.000 0.815 101 A HN 0.342 nan 8.150 nan 0.000 0.443 102 D N 0.326 120.627 120.400 -0.165 0.000 2.087 102 D HA -0.146 4.518 4.640 0.040 0.000 0.192 102 D C 2.015 178.193 176.300 -0.203 0.000 0.993 102 D CA 1.351 55.250 54.000 -0.168 0.000 0.828 102 D CB -0.473 40.221 40.800 -0.175 0.000 0.968 102 D HN 0.442 nan 8.370 nan 0.000 0.448 103 L N 0.411 121.496 121.223 -0.230 0.000 2.042 103 L HA -0.165 4.199 4.340 0.040 0.000 0.210 103 L C 2.551 179.303 176.870 -0.196 0.000 1.076 103 L CA 0.966 55.660 54.840 -0.244 0.000 0.749 103 L CB -0.298 41.672 42.059 -0.148 0.000 0.893 103 L HN 0.041 nan 8.230 nan 0.000 0.432 104 I N -1.325 119.123 120.570 -0.203 0.000 2.494 104 I HA -0.107 4.087 4.170 0.040 0.000 0.250 104 I C 1.904 177.962 176.117 -0.099 0.000 1.112 104 I CA 0.712 61.868 61.300 -0.240 0.000 1.438 104 I CB -0.066 37.646 38.000 -0.481 0.000 1.111 104 I HN 0.303 nan 8.210 nan 0.000 0.431 105 N N -0.106 118.541 118.700 -0.087 0.000 2.909 105 N HA 0.053 4.817 4.740 0.040 0.000 0.243 105 N C 1.426 176.923 175.510 -0.022 0.000 1.018 105 N CA 0.324 53.358 53.050 -0.027 0.000 1.068 105 N CB -0.306 38.165 38.487 -0.027 0.000 1.651 105 N HN 0.084 nan 8.380 nan 0.000 0.509 106 N N 2.159 120.829 118.700 -0.051 0.000 2.069 106 N HA -0.069 4.695 4.740 0.040 0.000 0.191 106 N C 1.944 177.427 175.510 -0.046 0.000 1.031 106 N CA 0.838 53.860 53.050 -0.047 0.000 0.852 106 N CB -0.553 37.895 38.487 -0.064 0.000 1.018 106 N HN 0.233 nan 8.380 nan 0.000 0.423 107 L N 0.147 121.322 121.223 -0.080 0.000 2.141 107 L HA -0.045 4.319 4.340 0.040 0.000 0.209 107 L C 2.417 179.284 176.870 -0.005 0.000 1.094 107 L CA 1.213 56.004 54.840 -0.082 0.000 0.763 107 L CB -0.806 41.142 42.059 -0.185 0.000 0.908 107 L HN 0.229 nan 8.230 nan 0.000 0.437 108 G N -0.859 107.958 108.800 0.028 0.000 2.403 108 G HA2 -0.186 3.798 3.960 0.040 0.000 0.216 108 G HA3 -0.186 3.798 3.960 0.040 0.000 0.216 108 G C 1.583 176.531 174.900 0.080 0.000 1.154 108 G CA 1.039 46.203 45.100 0.107 0.000 0.784 108 G HN 0.242 nan 8.290 nan 0.000 0.538 109 T N 1.539 116.123 114.554 0.050 0.000 2.708 109 T HA -0.072 4.302 4.350 0.040 0.000 0.266 109 T C 2.385 177.106 174.700 0.035 0.000 1.037 109 T CA 1.056 63.180 62.100 0.040 0.000 1.146 109 T CB -0.179 68.703 68.868 0.024 0.000 0.865 109 T HN 0.246 nan 8.240 nan 0.000 0.435 110 I N 1.438 122.023 120.570 0.025 0.000 2.226 110 I HA -0.182 4.012 4.170 0.040 0.000 0.245 110 I C 2.916 179.060 176.117 0.045 0.000 1.100 110 I CA 1.163 62.478 61.300 0.025 0.000 1.374 110 I CB -0.536 37.468 38.000 0.006 0.000 1.057 110 I HN 0.188 nan 8.210 nan 0.000 0.413 111 A N 0.509 123.368 122.820 0.064 0.000 2.070 111 A HA -0.243 4.101 4.320 0.040 0.000 0.220 111 A C 2.321 179.940 177.584 0.060 0.000 1.159 111 A CA 1.617 53.709 52.037 0.091 0.000 0.656 111 A CB -0.504 18.593 19.000 0.161 0.000 0.800 111 A HN 0.345 nan 8.150 nan 0.000 0.453 112 K N 0.422 120.851 120.400 0.049 0.000 2.063 112 K HA -0.172 4.172 4.320 0.040 0.000 0.208 112 K C 2.359 178.980 176.600 0.036 0.000 1.048 112 K CA 1.857 58.165 56.287 0.034 0.000 0.928 112 K CB -0.160 32.363 32.500 0.037 0.000 0.713 112 K HN 0.655 nan 8.250 nan 0.000 0.442 113 S N -0.818 114.910 115.700 0.047 0.000 2.395 113 S HA -0.026 4.468 4.470 0.040 0.000 0.225 113 S C 2.188 176.838 174.600 0.085 0.000 1.027 113 S CA 0.800 59.033 58.200 0.055 0.000 0.965 113 S CB -0.490 62.742 63.200 0.053 0.000 0.812 113 S HN 0.411 nan 8.310 nan 0.000 0.482 114 G N 1.411 110.271 108.800 0.100 0.000 2.422 114 G HA2 -0.129 3.854 3.960 0.040 0.000 0.218 114 G HA3 -0.129 3.854 3.960 0.040 0.000 0.218 114 G C 1.460 176.445 174.900 0.142 0.000 1.146 114 G CA 1.424 46.620 45.100 0.160 0.000 0.769 114 G HN 0.544 nan 8.290 nan 0.000 0.547 115 T N 0.221 114.823 114.554 0.081 0.000 2.777 115 T HA -0.068 4.306 4.350 0.040 0.000 0.266 115 T C 2.227 176.940 174.700 0.023 0.000 1.040 115 T CA 1.504 63.640 62.100 0.060 0.000 1.141 115 T CB -0.130 68.735 68.868 -0.004 0.000 0.868 115 T HN 0.388 nan 8.240 nan 0.000 0.444 116 K N 1.025 121.433 120.400 0.012 0.000 2.032 116 K HA -0.075 4.269 4.320 0.040 0.000 0.209 116 K C 2.481 179.062 176.600 -0.033 0.000 1.048 116 K CA 1.351 57.630 56.287 -0.014 0.000 0.927 116 K CB -0.330 32.173 32.500 0.006 0.000 0.712 116 K HN 0.272 nan 8.250 nan 0.000 0.441 117 A N 0.641 123.471 122.820 0.017 0.000 1.902 117 A HA -0.156 4.188 4.320 0.040 0.000 0.217 117 A C 1.995 179.434 177.584 -0.242 0.000 1.181 117 A CA 1.308 53.365 52.037 0.033 0.000 0.623 117 A CB -0.798 18.361 19.000 0.264 0.000 0.818 117 A HN 0.525 nan 8.150 nan 0.000 0.443 118 F N 0.465 119.980 119.950 -0.725 0.000 2.102 118 F HA -0.136 4.412 4.527 0.035 0.000 0.298 118 F C 2.219 177.657 175.800 -0.602 0.000 1.105 118 F CA 1.897 59.142 58.000 -1.257 0.000 1.239 118 F CB -0.442 38.021 39.000 -0.894 0.000 0.991 118 F HN 0.154 nan 8.300 nan 0.000 0.474 119 M N -0.258 119.054 119.600 -0.479 0.000 2.296 119 M HA -0.152 4.352 4.480 0.040 0.000 0.265 119 M C 1.849 177.953 176.300 -0.327 0.000 1.064 119 M CA 1.478 56.500 55.300 -0.463 0.000 1.109 119 M CB -0.419 32.022 32.600 -0.264 0.000 1.396 119 M HN 0.215 nan 8.290 nan 0.000 0.430 120 E N 0.339 120.396 120.200 -0.238 0.000 2.170 120 E HA -0.035 4.339 4.350 0.040 0.000 0.191 120 E C 2.153 178.667 176.600 -0.144 0.000 0.981 120 E CA 0.876 57.188 56.400 -0.146 0.000 0.830 120 E CB -0.014 29.640 29.700 -0.076 0.000 0.775 120 E HN 0.475 nan 8.360 nan 0.000 0.470 121 A N 1.505 124.212 122.820 -0.188 0.000 1.898 121 A HA -0.125 4.219 4.320 0.040 0.000 0.216 121 A C 2.187 179.678 177.584 -0.156 0.000 1.181 121 A CA 0.859 52.836 52.037 -0.100 0.000 0.620 121 A CB -0.625 18.365 19.000 -0.017 0.000 0.819 121 A HN 0.125 nan 8.150 nan 0.000 0.442 122 L N -0.682 120.336 121.223 -0.343 0.000 2.127 122 L HA -0.214 4.150 4.340 0.040 0.000 0.211 122 L C 2.517 179.274 176.870 -0.189 0.000 1.089 122 L CA 1.113 55.753 54.840 -0.333 0.000 0.757 122 L CB -0.401 41.321 42.059 -0.561 0.000 0.899 122 L HN 0.443 nan 8.230 nan 0.000 0.434 123 Q N -0.803 118.897 119.800 -0.166 0.000 2.444 123 Q HA 0.038 4.402 4.340 0.040 0.000 0.206 123 Q C 1.779 177.743 176.000 -0.061 0.000 0.948 123 Q CA 0.884 56.625 55.803 -0.103 0.000 0.946 123 Q CB 0.457 29.137 28.738 -0.098 0.000 1.027 123 Q HN 0.496 nan 8.270 nan 0.000 0.513 124 A N -1.250 121.538 122.820 -0.052 0.000 2.252 124 A HA 0.440 4.784 4.320 0.040 0.000 0.213 124 A C 1.358 178.940 177.584 -0.003 0.000 1.188 124 A CA 0.899 52.925 52.037 -0.018 0.000 0.863 124 A CB 0.607 19.606 19.000 -0.002 0.000 0.893 124 A HN 0.346 nan 8.150 nan 0.000 0.495 125 G N -2.002 106.793 108.800 -0.008 0.000 2.485 125 G HA2 0.271 4.255 3.960 0.040 0.000 0.181 125 G HA3 0.271 4.255 3.960 0.040 0.000 0.181 125 G C 0.461 175.376 174.900 0.025 0.000 0.999 125 G CA 0.045 45.153 45.100 0.012 0.000 0.721 125 G HN 1.263 nan 8.290 nan 0.000 0.486 126 A N 0.890 123.723 122.820 0.022 0.000 2.366 126 A HA 0.576 4.920 4.320 0.040 0.000 0.249 126 A C 0.364 177.960 177.584 0.021 0.000 1.084 126 A CA 0.714 52.786 52.037 0.059 0.000 0.794 126 A CB 0.267 19.332 19.000 0.107 0.000 1.034 126 A HN 0.736 nan 8.150 nan 0.000 0.491 127 D N -0.143 120.301 120.400 0.073 0.000 2.450 127 D HA 0.326 4.990 4.640 0.040 0.000 0.238 127 D C 0.728 177.051 176.300 0.037 0.000 1.020 127 D CA -0.639 53.377 54.000 0.027 0.000 1.010 127 D CB 0.968 41.831 40.800 0.105 0.000 1.342 127 D HN 0.308 nan 8.370 nan 0.000 0.530 128 I N 0.546 120.995 120.570 -0.200 0.000 2.399 128 I HA -0.307 3.887 4.170 0.040 0.000 0.254 128 I C 2.383 178.453 176.117 -0.079 0.000 1.146 128 I CA 1.709 62.900 61.300 -0.182 0.000 1.412 128 I CB -0.335 37.188 38.000 -0.794 0.000 1.076 128 I HN 0.448 nan 8.210 nan 0.000 0.432 129 S N 0.434 116.118 115.700 -0.028 0.000 2.507 129 S HA -0.085 4.409 4.470 0.040 0.000 0.235 129 S C 1.687 176.329 174.600 0.071 0.000 0.988 129 S CA 0.721 58.971 58.200 0.083 0.000 0.944 129 S CB -0.356 62.950 63.200 0.177 0.000 0.762 129 S HN 0.472 nan 8.310 nan 0.000 0.526 130 M N 0.503 120.192 119.600 0.147 0.000 2.495 130 M HA 0.391 4.895 4.480 0.040 0.000 0.237 130 M C 1.689 178.106 176.300 0.194 0.000 1.131 130 M CA 0.042 55.453 55.300 0.186 0.000 1.032 130 M CB -0.272 32.508 32.600 0.300 0.000 1.513 130 M HN 0.305 nan 8.290 nan 0.000 0.488 131 I N 0.847 121.413 120.570 -0.007 0.000 2.300 131 I HA -0.260 3.934 4.170 0.040 0.000 0.252 131 I C 2.079 178.090 176.117 -0.177 0.000 1.119 131 I CA 1.571 62.584 61.300 -0.478 0.000 1.384 131 I CB -0.072 37.550 38.000 -0.629 0.000 1.062 131 I HN 0.384 nan 8.210 nan 0.000 0.426 132 G N -0.445 108.293 108.800 -0.103 0.000 2.471 132 G HA2 -0.227 3.756 3.960 0.040 0.000 0.219 132 G HA3 -0.227 3.756 3.960 0.040 0.000 0.219 132 G C 1.392 176.210 174.900 -0.135 0.000 1.125 132 G CA 0.279 45.321 45.100 -0.097 0.000 0.775 132 G HN 0.532 nan 8.290 nan 0.000 0.548 133 Q N -0.798 118.861 119.800 -0.235 0.000 2.482 133 Q HA 0.137 4.501 4.340 0.040 0.000 0.209 133 Q C 0.559 176.139 176.000 -0.701 0.000 0.961 133 Q CA 0.232 55.754 55.803 -0.468 0.000 0.945 133 Q CB 0.060 28.437 28.738 -0.603 0.000 1.012 133 Q HN 0.625 nan 8.270 nan 0.000 0.515 134 F N -1.306 118.589 119.950 -0.092 0.000 2.688 134 F HA 0.327 4.877 4.527 0.038 0.000 0.310 134 F C 1.329 177.090 175.800 -0.064 0.000 1.098 134 F CA 0.038 58.000 58.000 -0.063 0.000 1.228 134 F CB 0.955 39.914 39.000 -0.068 0.000 1.042 134 F HN 0.035 nan 8.300 nan 0.000 0.557 135 G N 1.058 109.870 108.800 0.020 0.000 2.166 135 G HA2 -0.293 3.691 3.960 0.040 0.000 0.260 135 G HA3 -0.293 3.691 3.960 0.040 0.000 0.260 135 G C 0.552 175.478 174.900 0.043 0.000 0.986 135 G CA 0.658 45.766 45.100 0.013 0.000 0.683 135 G HN 0.692 nan 8.290 nan 0.000 0.527 136 V N -2.801 117.141 119.914 0.048 0.000 2.915 136 V HA 0.719 4.863 4.120 0.040 0.000 0.364 136 V C 1.744 177.889 176.094 0.084 0.000 1.354 136 V CA 0.913 63.291 62.300 0.130 0.000 1.213 136 V CB 0.113 32.039 31.823 0.173 0.000 1.268 136 V HN 0.754 nan 8.190 nan 0.000 0.557 137 G N 0.501 109.297 108.800 -0.006 0.000 2.470 137 G HA2 -0.247 3.737 3.960 0.040 0.000 0.220 137 G HA3 -0.247 3.737 3.960 0.040 0.000 0.220 137 G C 1.075 175.959 174.900 -0.026 0.000 1.121 137 G CA 1.112 46.186 45.100 -0.042 0.000 0.766 137 G HN 0.624 nan 8.290 nan 0.000 0.553 138 F N 1.215 121.052 119.950 -0.189 0.000 2.120 138 F HA -0.166 4.385 4.527 0.039 0.000 0.300 138 F C 2.195 177.823 175.800 -0.287 0.000 1.095 138 F CA 1.131 58.940 58.000 -0.319 0.000 1.249 138 F CB -0.328 38.339 39.000 -0.555 0.000 0.995 138 F HN 0.225 nan 8.300 nan 0.000 0.480 139 Y N 0.654 120.875 120.300 -0.132 0.000 2.569 139 Y HA -0.123 4.450 4.550 0.038 0.000 0.293 139 Y C 2.770 178.630 175.900 -0.066 0.000 1.144 139 Y CA 0.982 59.013 58.100 -0.115 0.000 1.321 139 Y CB -1.300 37.163 38.460 0.005 0.000 0.982 139 Y HN 0.242 nan 8.280 nan 0.000 0.558 140 S N -0.648 115.042 115.700 -0.016 0.000 2.547 140 S HA -0.087 4.407 4.470 0.040 0.000 0.235 140 S C 2.163 176.725 174.600 -0.064 0.000 0.980 140 S CA 0.466 58.668 58.200 0.005 0.000 0.941 140 S CB -0.481 62.721 63.200 0.004 0.000 0.763 140 S HN 0.373 nan 8.310 nan 0.000 0.532 141 A N 0.836 123.506 122.820 -0.251 0.000 1.972 141 A HA 0.005 4.349 4.320 0.040 0.000 0.219 141 A C 1.656 178.934 177.584 -0.510 0.000 1.169 141 A CA 1.049 52.824 52.037 -0.437 0.000 0.635 141 A CB -1.033 17.539 19.000 -0.714 0.000 0.810 141 A HN 0.645 nan 8.150 nan 0.000 0.446 142 Y N -0.167 120.031 120.300 -0.169 0.000 2.632 142 Y HA 0.106 4.680 4.550 0.039 0.000 0.301 142 Y C 1.762 177.612 175.900 -0.083 0.000 1.172 142 Y CA 0.303 58.347 58.100 -0.093 0.000 1.328 142 Y CB -0.372 38.072 38.460 -0.026 0.000 1.016 142 Y HN 0.219 nan 8.280 nan 0.000 0.529 143 L N -0.879 120.322 121.223 -0.037 0.000 2.156 143 L HA -0.110 4.254 4.340 0.040 0.000 0.208 143 L C 1.918 178.722 176.870 -0.110 0.000 1.095 143 L CA 1.133 55.962 54.840 -0.017 0.000 0.770 143 L CB -0.163 41.910 42.059 0.023 0.000 0.914 143 L HN 0.288 nan 8.230 nan 0.000 0.439 144 V N -5.258 114.472 119.914 -0.305 0.000 3.562 144 V HA 0.475 4.619 4.120 0.040 0.000 0.270 144 V C 0.699 176.629 176.094 -0.273 0.000 1.418 144 V CA -0.006 62.085 62.300 -0.348 0.000 1.033 144 V CB 0.141 31.499 31.823 -0.776 0.000 0.820 144 V HN 0.073 nan 8.190 nan 0.000 0.441 145 A N 1.591 124.227 122.820 -0.306 0.000 2.317 145 A HA 0.658 5.002 4.320 0.040 0.000 0.327 145 A C 0.954 178.497 177.584 -0.068 0.000 1.178 145 A CA 0.176 52.084 52.037 -0.214 0.000 0.817 145 A CB 1.038 19.840 19.000 -0.330 0.000 1.189 145 A HN 0.569 nan 8.150 nan 0.000 0.489 146 E N 1.694 121.912 120.200 0.031 0.000 2.299 146 E HA 0.039 4.413 4.350 0.040 0.000 0.193 146 E C 0.417 177.117 176.600 0.166 0.000 0.998 146 E CA 0.735 57.200 56.400 0.108 0.000 0.851 146 E CB 0.175 29.923 29.700 0.080 0.000 0.795 146 E HN 0.486 nan 8.360 nan 0.000 0.492 147 K N 0.604 121.090 120.400 0.143 0.000 2.525 147 K HA 0.383 4.727 4.320 0.040 0.000 0.254 147 K C -1.945 174.800 176.600 0.241 0.000 0.934 147 K CA -0.706 55.697 56.287 0.194 0.000 0.802 147 K CB 2.651 35.174 32.500 0.039 0.000 1.295 147 K HN -0.039 nan 8.250 nan 0.000 0.433 148 V N 2.707 122.787 119.914 0.276 0.000 2.448 148 V HA 0.456 4.600 4.120 0.040 0.000 0.295 148 V C -0.733 175.651 176.094 0.483 0.000 1.025 148 V CA -0.618 61.856 62.300 0.290 0.000 0.859 148 V CB 1.907 33.819 31.823 0.147 0.000 0.988 148 V HN 0.864 nan 8.190 nan 0.000 0.431 149 T N 4.196 119.002 114.554 0.419 0.000 2.786 149 T HA 0.573 4.947 4.350 0.040 0.000 0.283 149 T C -0.502 174.410 174.700 0.354 0.000 0.992 149 T CA -0.407 61.941 62.100 0.414 0.000 0.954 149 T CB 1.584 70.681 68.868 0.382 0.000 0.934 149 T HN 0.327 nan 8.240 nan 0.000 0.440 150 V N 5.286 125.464 119.914 0.441 0.000 2.378 150 V HA 0.432 4.576 4.120 0.040 0.000 0.288 150 V C -0.447 175.771 176.094 0.206 0.000 1.016 150 V CA -0.894 61.558 62.300 0.252 0.000 0.840 150 V CB 1.240 33.127 31.823 0.107 0.000 0.994 150 V HN 0.743 nan 8.190 nan 0.000 0.431 151 I N 4.193 124.837 120.570 0.123 0.000 2.321 151 I HA 0.534 4.728 4.170 0.040 0.000 0.291 151 I C 0.225 176.378 176.117 0.060 0.000 0.998 151 I CA 0.222 61.585 61.300 0.105 0.000 1.227 151 I CB 1.364 39.408 38.000 0.074 0.000 1.368 151 I HN 0.617 nan 8.210 nan 0.000 0.466 152 T N 5.653 120.255 114.554 0.081 0.000 2.900 152 T HA 0.602 4.976 4.350 0.040 0.000 0.303 152 T C -1.088 173.657 174.700 0.076 0.000 1.142 152 T CA -0.637 61.494 62.100 0.051 0.000 1.007 152 T CB 1.893 70.777 68.868 0.027 0.000 1.156 152 T HN 0.548 nan 8.240 nan 0.000 0.490 153 K N 2.575 123.005 120.400 0.049 0.000 2.601 153 K HA 0.422 4.766 4.320 0.040 0.000 0.249 153 K C -1.554 175.090 176.600 0.073 0.000 0.966 153 K CA -0.731 55.587 56.287 0.051 0.000 0.827 153 K CB 0.771 33.272 32.500 0.001 0.000 1.178 153 K HN 0.708 nan 8.250 nan 0.000 0.437 154 H N 3.601 122.683 119.070 0.021 0.000 2.499 154 H HA 0.353 4.932 4.556 0.040 0.000 0.340 154 H C 0.206 175.541 175.328 0.011 0.000 1.148 154 H CA -0.273 55.783 56.048 0.013 0.000 1.215 154 H CB 1.582 31.360 29.762 0.028 0.000 1.529 154 H HN 0.681 nan 8.280 nan 0.000 0.510 155 N N 1.873 120.473 118.700 -0.167 0.000 2.091 155 N HA -0.168 4.596 4.740 0.040 0.000 0.193 155 N C 0.122 175.715 175.510 0.138 0.000 1.021 155 N CA 1.455 54.493 53.050 -0.020 0.000 0.862 155 N CB 0.039 38.456 38.487 -0.116 0.000 1.018 155 N HN 0.629 nan 8.380 nan 0.000 0.429 156 D N 0.276 120.880 120.400 0.339 0.000 2.538 156 D HA 0.130 4.794 4.640 0.040 0.000 0.234 156 D C -0.204 176.182 176.300 0.143 0.000 1.191 156 D CA 0.202 54.319 54.000 0.195 0.000 0.828 156 D CB 0.256 41.152 40.800 0.160 0.000 0.981 156 D HN 0.178 nan 8.370 nan 0.000 0.490 157 D N -0.051 120.441 120.400 0.152 0.000 2.692 157 D HA 0.189 4.853 4.640 0.040 0.000 0.303 157 D C -0.676 175.650 176.300 0.043 0.000 1.278 157 D CA -0.442 53.638 54.000 0.134 0.000 0.852 157 D CB 1.544 42.476 40.800 0.219 0.000 1.375 157 D HN -0.229 nan 8.370 nan 0.000 0.453 158 E N -0.104 120.044 120.200 -0.087 0.000 2.292 158 E HA 0.295 4.669 4.350 0.040 0.000 0.258 158 E C -0.397 175.888 176.600 -0.526 0.000 1.115 158 E CA -0.507 55.705 56.400 -0.314 0.000 0.929 158 E CB 0.953 30.413 29.700 -0.400 0.000 1.161 158 E HN 0.180 nan 8.360 nan 0.000 0.453 159 Q N 1.073 120.627 119.800 -0.411 0.000 2.288 159 Q HA 0.181 4.545 4.340 0.040 0.000 0.258 159 Q C -1.543 174.209 176.000 -0.413 0.000 0.957 159 Q CA -0.060 55.575 55.803 -0.279 0.000 0.919 159 Q CB 0.384 29.049 28.738 -0.121 0.000 1.185 159 Q HN 0.388 nan 8.270 nan 0.000 0.408 160 Y N 0.878 121.215 120.300 0.062 0.000 2.562 160 Y HA 0.687 5.261 4.550 0.040 0.000 0.343 160 Y C -0.299 175.667 175.900 0.109 0.000 1.025 160 Y CA -1.090 57.062 58.100 0.086 0.000 1.082 160 Y CB 2.136 40.653 38.460 0.094 0.000 1.264 160 Y HN 0.645 nan 8.280 nan 0.000 0.478 161 A N 1.566 124.582 122.820 0.325 0.000 2.310 161 A HA 0.477 4.821 4.320 0.040 0.000 0.304 161 A C -1.790 175.996 177.584 0.336 0.000 1.231 161 A CA -0.527 51.674 52.037 0.273 0.000 0.799 161 A CB 0.096 19.212 19.000 0.194 0.000 1.162 161 A HN 0.832 nan 8.150 nan 0.000 0.486 162 W N 2.242 123.628 121.300 0.144 0.000 2.449 162 W HA 0.665 5.349 4.660 0.041 0.000 0.331 162 W C -0.135 176.497 176.519 0.188 0.000 1.119 162 W CA -0.130 57.304 57.345 0.149 0.000 1.240 162 W CB 0.882 30.371 29.460 0.048 0.000 1.251 162 W HN 0.740 nan 8.180 nan 0.000 0.576 163 E N 3.439 123.451 120.200 -0.314 0.000 2.363 163 E HA 0.465 4.839 4.350 0.040 0.000 0.281 163 E C -1.848 174.397 176.600 -0.592 0.000 0.953 163 E CA -0.636 55.611 56.400 -0.255 0.000 0.778 163 E CB 2.015 31.709 29.700 -0.010 0.000 1.220 163 E HN 0.287 nan 8.360 nan 0.000 0.431 164 S N 1.543 117.084 115.700 -0.266 0.000 2.548 164 S HA 0.348 4.842 4.470 0.040 0.000 0.278 164 S C -1.150 173.615 174.600 0.276 0.000 1.150 164 S CA -0.509 57.678 58.200 -0.022 0.000 0.907 164 S CB 1.615 64.850 63.200 0.059 0.000 1.108 164 S HN 0.318 nan 8.310 nan 0.000 0.459 165 S N 2.794 118.619 115.700 0.209 0.000 2.562 165 S HA 0.659 5.153 4.470 0.040 0.000 0.246 165 S C 0.756 175.459 174.600 0.172 0.000 1.056 165 S CA 0.226 58.569 58.200 0.238 0.000 1.042 165 S CB -0.127 63.145 63.200 0.120 0.000 0.822 165 S HN 1.666 nan 8.310 nan 0.000 0.465 166 A N 1.201 124.102 122.820 0.136 0.000 5.691 166 A HA 0.123 4.467 4.320 0.040 0.000 0.271 166 A C 1.406 179.057 177.584 0.112 0.000 2.133 166 A CA 0.520 52.559 52.037 0.004 0.000 0.713 166 A CB -1.810 17.071 19.000 -0.198 0.000 1.115 166 A HN 1.814 nan 8.150 nan 0.000 0.356 167 G N -2.151 106.680 108.800 0.052 0.000 2.168 167 G HA2 0.346 4.330 3.960 0.040 0.000 0.263 167 G HA3 0.346 4.330 3.960 0.040 0.000 0.263 167 G C 1.393 176.354 174.900 0.101 0.000 0.977 167 G CA 1.046 46.183 45.100 0.061 0.000 0.659 167 G HN 3.189 nan 8.290 nan 0.000 0.533 168 G N -2.001 106.918 108.800 0.199 0.000 2.176 168 G HA2 0.202 4.186 3.960 0.040 0.000 0.232 168 G HA3 0.202 4.186 3.960 0.040 0.000 0.232 168 G C 0.588 175.690 174.900 0.338 0.000 0.986 168 G CA 1.428 46.697 45.100 0.282 0.000 0.643 168 G HN 2.603 nan 8.290 nan 0.000 0.522 169 S N -0.600 115.242 115.700 0.237 0.000 2.618 169 S HA 0.937 5.431 4.470 0.040 0.000 0.277 169 S C -0.698 173.802 174.600 -0.167 0.000 1.138 169 S CA -0.201 57.944 58.200 -0.091 0.000 0.844 169 S CB 2.657 65.773 63.200 -0.139 0.000 1.127 169 S HN 1.760 nan 8.310 nan 0.000 0.474 170 F N -1.114 118.543 119.950 -0.489 0.000 2.662 170 F HA 0.882 5.433 4.527 0.041 0.000 0.312 170 F C -0.583 175.018 175.800 -0.332 0.000 1.113 170 F CA -0.587 57.069 58.000 -0.574 0.000 0.951 170 F CB 1.282 39.686 39.000 -0.993 0.000 1.344 170 F HN 0.849 nan 8.300 nan 0.000 0.462 171 T N -0.485 113.982 114.554 -0.144 0.000 2.924 171 T HA 0.858 5.232 4.350 0.040 0.000 0.291 171 T C -1.437 173.345 174.700 0.136 0.000 1.045 171 T CA -0.852 61.234 62.100 -0.023 0.000 1.015 171 T CB 1.736 70.568 68.868 -0.060 0.000 1.103 171 T HN 0.805 nan 8.240 nan 0.000 0.496 172 V N 2.073 122.146 119.914 0.265 0.000 2.760 172 V HA 0.808 4.952 4.120 0.040 0.000 0.309 172 V C -0.512 175.731 176.094 0.247 0.000 1.077 172 V CA -1.013 61.465 62.300 0.297 0.000 0.910 172 V CB 1.964 33.989 31.823 0.336 0.000 1.008 172 V HN 1.222 nan 8.190 nan 0.000 0.424 173 R N 1.086 121.740 120.500 0.256 0.000 2.680 173 R HA 0.602 4.966 4.340 0.040 0.000 0.269 173 R C -1.114 175.367 176.300 0.301 0.000 1.026 173 R CA -0.681 55.557 56.100 0.231 0.000 0.889 173 R CB 1.698 32.083 30.300 0.142 0.000 1.241 173 R HN 0.456 nan 8.270 nan 0.000 0.463 174 T N 1.855 116.556 114.554 0.246 0.000 2.799 174 T HA 0.001 4.375 4.350 0.040 0.000 0.296 174 T C -0.485 174.249 174.700 0.058 0.000 0.947 174 T CA 0.454 62.627 62.100 0.122 0.000 1.141 174 T CB 0.458 69.357 68.868 0.052 0.000 0.891 174 T HN 0.482 nan 8.240 nan 0.000 0.533 175 D N 2.208 122.617 120.400 0.015 0.000 2.312 175 D HA 0.177 4.841 4.640 0.040 0.000 0.252 175 D C 1.214 177.513 176.300 -0.003 0.000 1.150 175 D CA -0.294 53.722 54.000 0.027 0.000 0.870 175 D CB 0.824 41.649 40.800 0.042 0.000 1.153 175 D HN 0.517 nan 8.370 nan 0.000 0.457 176 T N 0.558 115.120 114.554 0.014 0.000 3.105 176 T HA 0.353 4.727 4.350 0.040 0.000 0.253 176 T C 1.140 175.847 174.700 0.012 0.000 1.047 176 T CA -0.353 61.751 62.100 0.006 0.000 0.944 176 T CB 0.155 69.030 68.868 0.012 0.000 1.016 176 T HN 0.284 nan 8.240 nan 0.000 0.544 177 G N 0.879 109.690 108.800 0.019 0.000 2.529 177 G HA2 0.283 4.267 3.960 0.040 0.000 0.277 177 G HA3 0.283 4.267 3.960 0.040 0.000 0.277 177 G C -0.440 174.468 174.900 0.014 0.000 1.383 177 G CA -0.778 44.335 45.100 0.022 0.000 1.050 177 G HN 0.526 nan 8.290 nan 0.000 0.526 178 E N 0.440 120.651 120.200 0.017 0.000 2.366 178 E HA 0.165 4.539 4.350 0.040 0.000 0.266 178 E C -2.040 174.565 176.600 0.009 0.000 1.015 178 E CA -1.212 55.197 56.400 0.014 0.000 0.906 178 E CB 0.488 30.200 29.700 0.019 0.000 0.979 178 E HN 0.029 nan 8.360 nan 0.000 0.443 179 P HA -0.077 nan 4.420 nan 0.000 0.266 179 P C -0.164 177.136 177.300 0.001 0.000 1.195 179 P CA 0.645 63.743 63.100 -0.003 0.000 0.768 179 P CB 0.538 32.235 31.700 -0.005 0.000 0.838 180 M N 1.273 120.870 119.600 -0.004 0.000 2.461 180 M HA 0.145 4.649 4.480 0.040 0.000 0.255 180 M C 1.573 177.871 176.300 -0.005 0.000 1.137 180 M CA 0.987 56.285 55.300 -0.003 0.000 1.086 180 M CB -0.074 32.520 32.600 -0.010 0.000 1.356 180 M HN 0.703 nan 8.290 nan 0.000 0.487 181 G N 1.860 110.655 108.800 -0.009 0.000 4.365 181 G HA2 -0.270 3.714 3.960 0.040 0.000 0.214 181 G HA3 -0.270 3.714 3.960 0.040 0.000 0.214 181 G C 0.411 175.298 174.900 -0.021 0.000 1.450 181 G CA 0.263 45.357 45.100 -0.010 0.000 0.937 181 G HN 0.427 nan 8.290 nan 0.000 0.625 182 R N 0.056 120.540 120.500 -0.028 0.000 2.764 182 R HA 0.543 4.907 4.340 0.040 0.000 0.250 182 R C -0.102 176.164 176.300 -0.058 0.000 1.122 182 R CA 0.719 56.790 56.100 -0.048 0.000 1.022 182 R CB 0.612 30.872 30.300 -0.067 0.000 1.266 182 R HN 2.281 nan 8.270 nan 0.000 0.454 183 G N 0.993 109.757 108.800 -0.060 0.000 2.320 183 G HA2 0.118 4.102 3.960 0.040 0.000 0.274 183 G HA3 0.118 4.102 3.960 0.040 0.000 0.274 183 G C -1.574 173.289 174.900 -0.062 0.000 1.324 183 G CA -0.405 44.648 45.100 -0.078 0.000 0.957 183 G HN 0.535 nan 8.290 nan 0.000 0.481 184 T N 0.652 115.156 114.554 -0.083 0.000 2.933 184 T HA 0.653 5.027 4.350 0.040 0.000 0.305 184 T C -0.931 173.725 174.700 -0.073 0.000 1.092 184 T CA -0.688 61.369 62.100 -0.071 0.000 1.008 184 T CB 1.970 70.780 68.868 -0.097 0.000 1.102 184 T HN 0.590 nan 8.240 nan 0.000 0.469 185 K N 1.957 122.331 120.400 -0.044 0.000 2.502 185 K HA 0.609 4.953 4.320 0.040 0.000 0.254 185 K C -1.171 175.424 176.600 -0.008 0.000 0.947 185 K CA -0.744 55.518 56.287 -0.041 0.000 0.834 185 K CB 2.219 34.699 32.500 -0.033 0.000 1.112 185 K HN 0.282 nan 8.250 nan 0.000 0.427 186 V N 5.526 125.432 119.914 -0.012 0.000 2.318 186 V HA 0.315 4.458 4.120 0.040 0.000 0.271 186 V C -0.047 176.043 176.094 -0.006 0.000 1.030 186 V CA -0.637 61.683 62.300 0.034 0.000 0.844 186 V CB 0.548 32.406 31.823 0.059 0.000 1.015 186 V HN 0.649 nan 8.190 nan 0.000 0.460 187 I N 6.348 126.917 120.570 -0.002 0.000 2.297 187 I HA 0.326 4.520 4.170 0.040 0.000 0.291 187 I C -0.240 175.767 176.117 -0.183 0.000 1.033 187 I CA -0.222 61.010 61.300 -0.114 0.000 1.253 187 I CB 0.945 38.865 38.000 -0.133 0.000 1.396 187 I HN 0.365 nan 8.210 nan 0.000 0.476 188 L N 6.477 127.575 121.223 -0.209 0.000 2.261 188 L HA 0.307 4.671 4.340 0.040 0.000 0.289 188 L C 0.106 176.824 176.870 -0.253 0.000 1.059 188 L CA -0.516 54.198 54.840 -0.211 0.000 0.816 188 L CB 0.056 41.993 42.059 -0.203 0.000 1.191 188 L HN 0.513 nan 8.230 nan 0.000 0.431 189 H N 5.543 124.580 119.070 -0.055 0.000 2.969 189 H HA 0.258 4.838 4.556 0.040 0.000 0.269 189 H C 0.038 175.336 175.328 -0.049 0.000 1.223 189 H CA -0.397 55.636 56.048 -0.025 0.000 1.400 189 H CB 0.536 30.301 29.762 0.005 0.000 1.500 189 H HN 0.450 nan 8.280 nan 0.000 0.486 190 L N 2.775 124.006 121.223 0.014 0.000 2.483 190 L HA 0.040 4.404 4.340 0.040 0.000 0.276 190 L C 1.037 177.921 176.870 0.023 0.000 1.213 190 L CA 0.139 54.971 54.840 -0.013 0.000 0.843 190 L CB 0.485 42.544 42.059 0.001 0.000 1.107 190 L HN 0.355 nan 8.230 nan 0.000 0.487 191 K N 1.482 121.888 120.400 0.009 0.000 2.276 191 K HA -0.036 4.308 4.320 0.040 0.000 0.259 191 K C 0.959 177.580 176.600 0.035 0.000 1.001 191 K CA -0.139 56.165 56.287 0.029 0.000 0.927 191 K CB 0.678 33.195 32.500 0.028 0.000 0.969 191 K HN 0.549 nan 8.250 nan 0.000 0.490 192 E N 1.529 121.750 120.200 0.036 0.000 2.130 192 E HA -0.242 4.131 4.350 0.040 0.000 0.196 192 E C 0.783 177.400 176.600 0.029 0.000 0.998 192 E CA 1.875 58.295 56.400 0.032 0.000 0.806 192 E CB 0.143 29.861 29.700 0.030 0.000 0.738 192 E HN 0.624 nan 8.360 nan 0.000 0.459 193 D N -0.705 119.715 120.400 0.033 0.000 2.325 193 D HA -0.065 4.599 4.640 0.040 0.000 0.225 193 D C 0.454 176.775 176.300 0.033 0.000 1.096 193 D CA 0.123 54.141 54.000 0.030 0.000 0.844 193 D CB 0.323 41.145 40.800 0.036 0.000 0.925 193 D HN 0.134 nan 8.370 nan 0.000 0.513 194 Q N 0.278 120.107 119.800 0.048 0.000 2.135 194 Q HA 0.078 4.442 4.340 0.040 0.000 0.231 194 Q C 1.136 177.182 176.000 0.076 0.000 0.817 194 Q CA 0.167 56.027 55.803 0.095 0.000 1.073 194 Q CB 0.677 29.506 28.738 0.152 0.000 1.176 194 Q HN 0.431 nan 8.270 nan 0.000 0.478 195 T N -2.481 112.081 114.554 0.014 0.000 3.163 195 T HA -0.117 4.256 4.350 0.040 0.000 0.260 195 T C 1.421 176.091 174.700 -0.050 0.000 1.156 195 T CA 0.955 63.059 62.100 0.007 0.000 1.072 195 T CB -0.007 68.864 68.868 0.006 0.000 0.937 195 T HN 0.501 nan 8.240 nan 0.000 0.528 196 E N 0.248 120.342 120.200 -0.176 0.000 2.204 196 E HA -0.195 4.179 4.350 0.040 0.000 0.195 196 E C 0.817 177.234 176.600 -0.305 0.000 0.990 196 E CA 0.797 57.026 56.400 -0.284 0.000 0.821 196 E CB -0.686 28.753 29.700 -0.436 0.000 0.750 196 E HN 0.643 nan 8.360 nan 0.000 0.477 197 Y N 0.733 121.070 120.300 0.062 0.000 2.519 197 Y HA 0.169 4.742 4.550 0.038 0.000 0.311 197 Y C 1.400 177.348 175.900 0.080 0.000 1.207 197 Y CA 0.347 58.512 58.100 0.108 0.000 1.289 197 Y CB 0.058 38.623 38.460 0.175 0.000 1.059 197 Y HN 0.070 nan 8.280 nan 0.000 0.507 198 L N -0.951 120.337 121.223 0.108 0.000 2.664 198 L HA 0.173 4.537 4.340 0.040 0.000 0.233 198 L C 0.326 177.229 176.870 0.055 0.000 1.113 198 L CA 0.121 55.010 54.840 0.081 0.000 0.896 198 L CB 0.292 42.383 42.059 0.053 0.000 1.163 198 L HN 0.014 nan 8.230 nan 0.000 0.497 199 E N 0.970 121.189 120.200 0.032 0.000 2.289 199 E HA -0.027 4.347 4.350 0.040 0.000 0.278 199 E C 0.590 177.212 176.600 0.035 0.000 1.032 199 E CA -0.108 56.303 56.400 0.018 0.000 0.854 199 E CB 1.513 31.204 29.700 -0.015 0.000 1.046 199 E HN 0.124 nan 8.360 nan 0.000 0.409 200 E N 4.858 125.080 120.200 0.036 0.000 2.070 200 E HA -0.297 4.077 4.350 0.040 0.000 0.197 200 E C 1.865 178.483 176.600 0.030 0.000 1.004 200 E CA 1.756 58.181 56.400 0.041 0.000 0.805 200 E CB 0.110 29.832 29.700 0.036 0.000 0.744 200 E HN 0.545 nan 8.360 nan 0.000 0.451 201 R N 0.087 120.596 120.500 0.015 0.000 2.105 201 R HA -0.166 4.198 4.340 0.040 0.000 0.239 201 R C 2.417 178.722 176.300 0.008 0.000 1.135 201 R CA 1.578 57.682 56.100 0.006 0.000 0.967 201 R CB -0.497 29.801 30.300 -0.003 0.000 0.861 201 R HN 0.014 nan 8.270 nan 0.000 0.442 202 R N 1.431 121.936 120.500 0.008 0.000 2.066 202 R HA 0.075 4.439 4.340 0.040 0.000 0.232 202 R C 2.173 178.512 176.300 0.065 0.000 1.131 202 R CA 1.522 57.632 56.100 0.016 0.000 0.955 202 R CB -0.468 29.813 30.300 -0.032 0.000 0.851 202 R HN 0.372 nan 8.270 nan 0.000 0.432 203 I N 0.444 121.063 120.570 0.081 0.000 2.226 203 I HA -0.272 3.922 4.170 0.040 0.000 0.245 203 I C 2.175 178.317 176.117 0.042 0.000 1.100 203 I CA 1.416 62.769 61.300 0.088 0.000 1.374 203 I CB -0.312 37.743 38.000 0.092 0.000 1.057 203 I HN 0.191 nan 8.210 nan 0.000 0.413 204 K N 0.626 121.043 120.400 0.029 0.000 2.032 204 K HA -0.268 4.076 4.320 0.040 0.000 0.209 204 K C 2.094 178.687 176.600 -0.012 0.000 1.048 204 K CA 1.840 58.131 56.287 0.007 0.000 0.927 204 K CB -0.211 32.291 32.500 0.004 0.000 0.712 204 K HN 0.329 nan 8.250 nan 0.000 0.441 205 E N 1.046 121.241 120.200 -0.007 0.000 2.038 205 E HA -0.228 4.146 4.350 0.040 0.000 0.195 205 E C 1.977 178.553 176.600 -0.040 0.000 1.000 205 E CA 1.420 57.805 56.400 -0.025 0.000 0.803 205 E CB -0.080 29.613 29.700 -0.011 0.000 0.750 205 E HN 0.256 nan 8.360 nan 0.000 0.448 206 I N 0.529 121.102 120.570 0.005 0.000 2.179 206 I HA -0.257 3.937 4.170 0.040 0.000 0.242 206 I C 2.495 178.606 176.117 -0.010 0.000 1.088 206 I CA 0.729 62.046 61.300 0.028 0.000 1.357 206 I CB -0.238 37.811 38.000 0.082 0.000 1.051 206 I HN 0.076 nan 8.210 nan 0.000 0.409 207 V N 1.013 120.913 119.914 -0.023 0.000 2.287 207 V HA -0.330 3.814 4.120 0.040 0.000 0.248 207 V C 2.550 178.597 176.094 -0.079 0.000 1.053 207 V CA 2.065 64.341 62.300 -0.040 0.000 1.027 207 V CB -0.674 31.131 31.823 -0.030 0.000 0.646 207 V HN 0.413 nan 8.190 nan 0.000 0.447 208 K N 0.092 120.434 120.400 -0.096 0.000 2.097 208 K HA -0.236 4.108 4.320 0.040 0.000 0.206 208 K C 2.293 178.785 176.600 -0.181 0.000 1.049 208 K CA 1.765 57.968 56.287 -0.139 0.000 0.933 208 K CB -0.123 32.311 32.500 -0.111 0.000 0.717 208 K HN 0.398 nan 8.250 nan 0.000 0.442 209 K N -0.724 119.550 120.400 -0.210 0.000 2.062 209 K HA -0.127 4.217 4.320 0.040 0.000 0.205 209 K C 1.405 177.765 176.600 -0.401 0.000 1.051 209 K CA 1.281 57.358 56.287 -0.348 0.000 0.941 209 K CB 0.121 32.317 32.500 -0.506 0.000 0.719 209 K HN 0.327 nan 8.250 nan 0.000 0.440 210 H N -1.702 117.329 119.070 -0.064 0.000 2.885 210 H HA 0.246 4.818 4.556 0.026 0.000 0.260 210 H C 0.254 175.548 175.328 -0.056 0.000 0.985 210 H CA 0.244 56.260 56.048 -0.053 0.000 1.210 210 H CB 1.284 31.008 29.762 -0.063 0.000 1.466 210 H HN 0.031 nan 8.280 nan 0.000 0.493 211 S N 1.908 117.617 115.700 0.016 0.000 2.977 211 S HA -0.010 4.484 4.470 0.040 0.000 0.250 211 S C 1.721 176.269 174.600 -0.087 0.000 1.005 211 S CA -0.396 57.798 58.200 -0.009 0.000 1.081 211 S CB 0.769 63.966 63.200 -0.005 0.000 1.018 211 S HN 0.363 nan 8.310 nan 0.000 0.539 212 Q N 0.710 120.376 119.800 -0.223 0.000 2.291 212 Q HA -0.022 4.342 4.340 0.040 0.000 0.206 212 Q C 0.243 175.936 176.000 -0.512 0.000 0.976 212 Q CA 1.530 57.077 55.803 -0.427 0.000 0.875 212 Q CB -0.565 27.772 28.738 -0.668 0.000 0.927 212 Q HN 0.571 nan 8.270 nan 0.000 0.450 213 F N 0.996 120.945 119.950 -0.002 0.000 2.641 213 F HA 0.325 4.868 4.527 0.028 0.000 0.302 213 F C 0.599 176.391 175.800 -0.013 0.000 1.098 213 F CA -1.334 56.659 58.000 -0.010 0.000 1.318 213 F CB 0.274 39.266 39.000 -0.014 0.000 1.035 213 F HN -0.116 nan 8.300 nan 0.000 0.551 214 I N 0.857 121.495 120.570 0.114 0.000 2.775 214 I HA -0.056 4.138 4.170 0.040 0.000 0.290 214 I C 1.650 177.794 176.117 0.045 0.000 1.203 214 I CA 0.348 61.707 61.300 0.099 0.000 1.433 214 I CB 0.018 38.080 38.000 0.105 0.000 1.354 214 I HN 0.251 nan 8.210 nan 0.000 0.579 215 G N 6.651 115.414 108.800 -0.062 0.000 3.374 215 G HA2 0.114 4.098 3.960 0.040 0.000 0.252 215 G HA3 0.114 4.098 3.960 0.040 0.000 0.252 215 G C -0.250 174.241 174.900 -0.681 0.000 1.326 215 G CA 0.131 45.038 45.100 -0.321 0.000 1.133 215 G HN 0.513 nan 8.290 nan 0.000 0.528 216 Y N -1.518 118.811 120.300 0.047 0.000 2.571 216 Y HA 0.401 4.974 4.550 0.039 0.000 0.341 216 Y C -2.380 173.558 175.900 0.062 0.000 1.076 216 Y CA -2.597 55.537 58.100 0.055 0.000 1.029 216 Y CB 1.732 40.222 38.460 0.051 0.000 1.308 216 Y HN -0.094 nan 8.280 nan 0.000 0.461 217 P HA 0.240 nan 4.420 nan 0.000 0.268 217 P C -0.804 176.606 177.300 0.184 0.000 1.204 217 P CA 0.343 63.542 63.100 0.166 0.000 0.768 217 P CB 0.509 32.299 31.700 0.150 0.000 0.842 218 I N 2.649 123.297 120.570 0.129 0.000 2.390 218 I HA 0.179 4.373 4.170 0.040 0.000 0.283 218 I C -0.063 176.128 176.117 0.124 0.000 1.016 218 I CA -0.274 61.095 61.300 0.114 0.000 1.151 218 I CB 1.395 39.437 38.000 0.069 0.000 1.293 218 I HN 0.161 nan 8.210 nan 0.000 0.458 219 T N 7.034 121.698 114.554 0.182 0.000 2.733 219 T HA 0.334 4.708 4.350 0.040 0.000 0.294 219 T C -0.330 174.545 174.700 0.292 0.000 0.956 219 T CA -0.331 61.907 62.100 0.229 0.000 0.987 219 T CB 1.141 70.198 68.868 0.315 0.000 0.920 219 T HN 0.215 nan 8.240 nan 0.000 0.470 220 L N 5.587 126.943 121.223 0.221 0.000 2.255 220 L HA 0.520 4.884 4.340 0.040 0.000 0.289 220 L C -0.905 176.157 176.870 0.320 0.000 1.046 220 L CA -0.581 54.396 54.840 0.227 0.000 0.816 220 L CB -0.557 41.574 42.059 0.119 0.000 1.197 220 L HN 0.378 nan 8.230 nan 0.000 0.427 221 F N 4.286 124.252 119.950 0.026 0.000 2.459 221 F HA 0.322 4.872 4.527 0.039 0.000 0.346 221 F C 0.632 176.444 175.800 0.021 0.000 1.128 221 F CA -0.228 57.786 58.000 0.024 0.000 1.268 221 F CB 0.782 39.797 39.000 0.025 0.000 1.161 221 F HN 0.169 nan 8.300 nan 0.000 0.583 222 V N 2.553 122.555 119.914 0.147 0.000 2.630 222 V HA 0.324 4.468 4.120 0.040 0.000 0.305 222 V C 0.104 176.251 176.094 0.088 0.000 1.046 222 V CA -0.917 61.434 62.300 0.084 0.000 0.934 222 V CB 1.807 33.645 31.823 0.026 0.000 1.003 222 V HN 0.684 nan 8.190 nan 0.000 0.451 223 E N 0.000 120.242 120.200 0.071 0.000 2.725 223 E HA 0.000 4.374 4.350 0.040 0.000 0.291 223 E CA 0.000 56.439 56.400 0.066 0.000 0.976 223 E CB 0.000 29.736 29.700 0.061 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440