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 2qfo_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 0.000 176.078 176.094 -0.027 0.000 1.182 17 V CA 0.000 62.314 62.300 0.024 0.000 1.235 17 V CB 0.000 31.828 31.823 0.008 0.000 1.184 18 E N 1.834 122.025 120.200 -0.015 0.000 2.191 18 E HA 0.679 5.029 4.350 0.001 0.000 0.278 18 E C -0.699 175.729 176.600 -0.286 0.000 0.972 18 E CA -0.569 55.715 56.400 -0.195 0.000 0.804 18 E CB 2.160 31.741 29.700 -0.199 0.000 1.110 18 E HN 0.660 nan 8.360 nan 0.000 0.394 19 T N 2.997 117.254 114.554 -0.496 0.000 2.797 19 T HA 0.508 4.858 4.350 0.001 0.000 0.279 19 T C -0.887 173.356 174.700 -0.763 0.000 0.991 19 T CA -0.518 61.310 62.100 -0.453 0.000 0.979 19 T CB 0.303 68.995 68.868 -0.293 0.000 0.943 19 T HN 0.199 nan 8.240 nan 0.000 0.444 20 F N 0.930 120.444 119.950 -0.728 0.000 2.593 20 F HA 0.740 5.267 4.527 0.001 0.000 0.320 20 F C 0.311 175.614 175.800 -0.828 0.000 1.060 20 F CA -1.371 56.125 58.000 -0.839 0.000 0.940 20 F CB 1.395 39.629 39.000 -1.277 0.000 1.268 20 F HN 0.598 nan 8.300 nan 0.000 0.475 21 A N 1.504 124.167 122.820 -0.261 0.000 2.305 21 A HA 0.691 5.012 4.320 0.001 0.000 0.322 21 A C -1.014 176.590 177.584 0.032 0.000 1.187 21 A CA -0.445 51.519 52.037 -0.123 0.000 0.825 21 A CB 0.066 19.054 19.000 -0.020 0.000 1.164 21 A HN 0.522 nan 8.150 nan 0.000 0.498 22 F N 0.873 120.959 119.950 0.227 0.000 2.506 22 F HA 0.158 4.686 4.527 0.001 0.000 0.351 22 F C 1.361 177.265 175.800 0.173 0.000 1.136 22 F CA 0.748 58.940 58.000 0.320 0.000 1.298 22 F CB 0.692 39.843 39.000 0.253 0.000 1.145 22 F HN 0.697 nan 8.300 nan 0.000 0.593 23 Q N 1.885 121.908 119.800 0.372 0.000 2.395 23 Q HA 0.176 4.517 4.340 0.001 0.000 0.271 23 Q C 1.092 177.187 176.000 0.159 0.000 1.026 23 Q CA 0.147 56.073 55.803 0.205 0.000 0.900 23 Q CB 1.167 30.002 28.738 0.161 0.000 1.266 23 Q HN 0.897 nan 8.270 nan 0.000 0.430 24 A N 3.895 126.774 122.820 0.099 0.000 1.896 24 A HA -0.316 4.004 4.320 0.001 0.000 0.220 24 A C 1.638 179.233 177.584 0.018 0.000 1.206 24 A CA 2.320 54.392 52.037 0.058 0.000 0.647 24 A CB -0.686 18.336 19.000 0.036 0.000 0.828 24 A HN 0.945 nan 8.150 nan 0.000 0.455 25 E N -0.345 119.860 120.200 0.008 0.000 2.160 25 E HA -0.130 4.220 4.350 0.001 0.000 0.195 25 E C 1.817 178.367 176.600 -0.085 0.000 0.991 25 E CA 1.049 57.431 56.400 -0.030 0.000 0.810 25 E CB -0.188 29.504 29.700 -0.013 0.000 0.742 25 E HN 0.611 nan 8.360 nan 0.000 0.466 26 I N 0.372 120.893 120.570 -0.082 0.000 2.353 26 I HA -0.123 4.047 4.170 0.001 0.000 0.248 26 I C 2.180 178.084 176.117 -0.355 0.000 1.119 26 I CA 1.082 62.232 61.300 -0.249 0.000 1.417 26 I CB -1.293 36.631 38.000 -0.126 0.000 1.078 26 I HN 0.065 nan 8.210 nan 0.000 0.421 27 A N 0.389 123.104 122.820 -0.175 0.000 1.933 27 A HA -0.222 4.099 4.320 0.001 0.000 0.218 27 A C 2.248 179.728 177.584 -0.174 0.000 1.175 27 A CA 1.333 53.263 52.037 -0.179 0.000 0.628 27 A CB -0.551 18.457 19.000 0.013 0.000 0.814 27 A HN 0.482 nan 8.150 nan 0.000 0.444 28 Q N -0.750 118.973 119.800 -0.128 0.000 2.079 28 Q HA -0.081 4.260 4.340 0.001 0.000 0.200 28 Q C 2.123 178.035 176.000 -0.147 0.000 0.974 28 Q CA 1.180 56.915 55.803 -0.113 0.000 0.840 28 Q CB -0.276 28.412 28.738 -0.084 0.000 0.898 28 Q HN 0.609 nan 8.270 nan 0.000 0.430 29 L N 0.440 121.549 121.223 -0.190 0.000 2.017 29 L HA -0.166 4.175 4.340 0.001 0.000 0.208 29 L C 2.019 178.771 176.870 -0.197 0.000 1.073 29 L CA 1.821 56.551 54.840 -0.183 0.000 0.745 29 L CB -0.519 41.408 42.059 -0.220 0.000 0.894 29 L HN 0.410 nan 8.230 nan 0.000 0.432 30 M N -0.706 118.704 119.600 -0.315 0.000 2.108 30 M HA -0.219 4.261 4.480 0.001 0.000 0.261 30 M C 2.463 178.656 176.300 -0.178 0.000 1.066 30 M CA 2.037 57.158 55.300 -0.297 0.000 1.107 30 M CB -0.404 31.895 32.600 -0.502 0.000 1.356 30 M HN 0.305 nan 8.290 nan 0.000 0.406 31 S N 0.700 116.306 115.700 -0.156 0.000 2.382 31 S HA -0.100 4.370 4.470 0.001 0.000 0.228 31 S C 1.800 176.362 174.600 -0.064 0.000 1.027 31 S CA 1.128 59.273 58.200 -0.092 0.000 0.991 31 S CB -0.251 62.903 63.200 -0.077 0.000 0.823 31 S HN 0.399 nan 8.310 nan 0.000 0.469 32 L N 0.971 122.145 121.223 -0.082 0.000 2.046 32 L HA -0.080 4.260 4.340 0.001 0.000 0.208 32 L C 2.345 179.188 176.870 -0.045 0.000 1.077 32 L CA 0.811 55.605 54.840 -0.076 0.000 0.747 32 L CB -0.449 41.535 42.059 -0.126 0.000 0.896 32 L HN 0.356 nan 8.230 nan 0.000 0.432 33 I N -0.177 120.377 120.570 -0.026 0.000 2.252 33 I HA -0.293 3.878 4.170 0.001 0.000 0.245 33 I C 2.465 178.607 176.117 0.042 0.000 1.102 33 I CA 1.683 62.996 61.300 0.020 0.000 1.385 33 I CB -0.646 37.397 38.000 0.071 0.000 1.064 33 I HN 0.285 nan 8.210 nan 0.000 0.414 34 I N 0.681 121.271 120.570 0.034 0.000 2.500 34 I HA -0.201 3.970 4.170 0.001 0.000 0.252 34 I C 1.804 177.952 176.117 0.051 0.000 1.142 34 I CA 1.311 62.644 61.300 0.054 0.000 1.451 34 I CB -0.063 37.962 38.000 0.042 0.000 1.093 34 I HN 0.212 nan 8.210 nan 0.000 0.430 35 N N 0.191 118.912 118.700 0.035 0.000 2.356 35 N HA 0.062 4.803 4.740 0.001 0.000 0.178 35 N C 0.184 175.739 175.510 0.075 0.000 1.075 35 N CA 0.244 53.324 53.050 0.050 0.000 0.889 35 N CB 0.198 38.702 38.487 0.027 0.000 0.999 35 N HN 0.219 nan 8.380 nan 0.000 0.464 36 T N 1.738 116.330 114.554 0.063 0.000 2.870 36 T HA 0.082 4.433 4.350 0.001 0.000 0.300 36 T C -0.156 174.643 174.700 0.165 0.000 0.989 36 T CA -0.303 61.853 62.100 0.094 0.000 1.139 36 T CB 0.376 69.264 68.868 0.034 0.000 0.920 36 T HN -0.005 nan 8.240 nan 0.000 0.537 37 F N 5.164 125.164 119.950 0.084 0.000 2.502 37 F HA 0.375 4.902 4.527 0.001 0.000 0.371 37 F C -0.582 175.330 175.800 0.188 0.000 1.083 37 F CA -0.722 57.340 58.000 0.103 0.000 1.174 37 F CB -0.074 38.965 39.000 0.065 0.000 1.096 37 F HN 0.545 nan 8.300 nan 0.000 0.545 38 Y N 5.142 125.106 120.300 -0.559 0.000 2.287 38 Y HA 0.206 4.757 4.550 0.001 0.000 0.321 38 Y C 0.318 175.971 175.900 -0.410 0.000 1.173 38 Y CA -0.569 57.310 58.100 -0.368 0.000 1.124 38 Y CB 1.078 39.461 38.460 -0.128 0.000 1.201 38 Y HN 0.552 nan 8.280 nan 0.000 0.421 39 S N 2.012 117.240 115.700 -0.786 0.000 2.470 39 S HA -0.054 4.417 4.470 0.001 0.000 0.225 39 S C 0.866 175.215 174.600 -0.418 0.000 1.006 39 S CA 0.798 58.687 58.200 -0.518 0.000 0.934 39 S CB -0.157 62.827 63.200 -0.360 0.000 0.778 39 S HN 0.621 nan 8.310 nan 0.000 0.517 40 N N 2.155 120.398 118.700 -0.761 0.000 3.115 40 N HA 0.171 4.911 4.740 0.001 0.000 0.305 40 N C 0.713 176.181 175.510 -0.071 0.000 1.305 40 N CA -0.054 52.752 53.050 -0.407 0.000 1.154 40 N CB -0.350 37.869 38.487 -0.445 0.000 1.454 40 N HN 0.450 nan 8.380 nan 0.000 0.551 41 K N -0.037 120.382 120.400 0.031 0.000 2.283 41 K HA -0.162 4.158 4.320 0.001 0.000 0.202 41 K C 1.429 178.136 176.600 0.178 0.000 1.048 41 K CA 1.085 57.469 56.287 0.161 0.000 0.948 41 K CB 0.104 32.678 32.500 0.124 0.000 0.742 41 K HN 0.606 nan 8.250 nan 0.000 0.458 42 E N 1.683 121.981 120.200 0.164 0.000 2.273 42 E HA -0.225 4.126 4.350 0.001 0.000 0.198 42 E C 1.679 178.146 176.600 -0.221 0.000 1.002 42 E CA 1.331 57.766 56.400 0.059 0.000 0.828 42 E CB -0.760 29.058 29.700 0.197 0.000 0.747 42 E HN 0.479 nan 8.360 nan 0.000 0.491 43 I N -0.083 120.388 120.570 -0.165 0.000 3.083 43 I HA -0.103 4.067 4.170 0.001 0.000 0.273 43 I C 2.135 178.089 176.117 -0.272 0.000 1.297 43 I CA 0.622 61.730 61.300 -0.320 0.000 1.452 43 I CB -0.993 36.909 38.000 -0.163 0.000 1.078 43 I HN 0.168 nan 8.210 nan 0.000 0.484 44 F N 0.289 120.111 119.950 -0.214 0.000 2.171 44 F HA -0.084 4.443 4.527 0.001 0.000 0.300 44 F C 2.016 177.690 175.800 -0.210 0.000 1.090 44 F CA 1.259 59.128 58.000 -0.217 0.000 1.293 44 F CB -1.057 37.783 39.000 -0.268 0.000 1.013 44 F HN 0.105 nan 8.300 nan 0.000 0.486 45 L N 0.537 120.819 121.223 -1.567 0.000 2.046 45 L HA -0.168 4.173 4.340 0.001 0.000 0.208 45 L C 2.962 179.552 176.870 -0.467 0.000 1.077 45 L CA 1.717 55.915 54.840 -1.071 0.000 0.747 45 L CB -0.516 40.931 42.059 -1.021 0.000 0.896 45 L HN 0.301 nan 8.230 nan 0.000 0.432 46 R N -0.182 120.076 120.500 -0.403 0.000 2.091 46 R HA -0.199 4.141 4.340 0.001 0.000 0.238 46 R C 2.023 178.230 176.300 -0.156 0.000 1.136 46 R CA 1.609 57.577 56.100 -0.220 0.000 0.959 46 R CB -0.037 30.118 30.300 -0.241 0.000 0.856 46 R HN 0.351 nan 8.270 nan 0.000 0.437 47 E N 0.790 120.889 120.200 -0.168 0.000 2.072 47 E HA -0.170 4.181 4.350 0.001 0.000 0.191 47 E C 2.148 178.699 176.600 -0.081 0.000 0.985 47 E CA 1.032 57.369 56.400 -0.104 0.000 0.801 47 E CB -0.215 29.431 29.700 -0.090 0.000 0.750 47 E HN 0.442 nan 8.360 nan 0.000 0.452 48 L N 0.356 121.520 121.223 -0.098 0.000 2.109 48 L HA -0.067 4.273 4.340 0.001 0.000 0.207 48 L C 2.540 179.375 176.870 -0.057 0.000 1.086 48 L CA 0.686 55.490 54.840 -0.059 0.000 0.760 48 L CB -0.329 41.700 42.059 -0.049 0.000 0.910 48 L HN 0.065 nan 8.230 nan 0.000 0.437 49 I N -0.787 119.736 120.570 -0.078 0.000 2.315 49 I HA -0.244 3.926 4.170 0.001 0.000 0.248 49 I C 2.564 178.667 176.117 -0.024 0.000 1.117 49 I CA 0.970 62.240 61.300 -0.049 0.000 1.404 49 I CB -0.139 37.829 38.000 -0.054 0.000 1.071 49 I HN 0.173 nan 8.210 nan 0.000 0.419 50 S N 0.818 116.501 115.700 -0.029 0.000 2.383 50 S HA -0.136 4.334 4.470 0.001 0.000 0.227 50 S C 1.741 176.330 174.600 -0.018 0.000 1.026 50 S CA 1.173 59.367 58.200 -0.010 0.000 0.981 50 S CB -0.306 62.882 63.200 -0.020 0.000 0.818 50 S HN 0.439 nan 8.310 nan 0.000 0.472 51 N N 1.510 120.190 118.700 -0.033 0.000 2.120 51 N HA 0.003 4.743 4.740 0.001 0.000 0.188 51 N C 1.839 177.315 175.510 -0.056 0.000 1.024 51 N CA 1.036 54.061 53.050 -0.042 0.000 0.852 51 N CB -0.578 37.887 38.487 -0.037 0.000 1.003 51 N HN 0.232 nan 8.380 nan 0.000 0.424 52 S N -0.002 115.664 115.700 -0.057 0.000 2.368 52 S HA -0.108 4.362 4.470 0.001 0.000 0.225 52 S C 2.081 176.610 174.600 -0.119 0.000 1.030 52 S CA 1.112 59.260 58.200 -0.088 0.000 0.999 52 S CB -0.371 62.785 63.200 -0.074 0.000 0.844 52 S HN 0.389 nan 8.310 nan 0.000 0.459 53 S N 1.366 117.037 115.700 -0.049 0.000 2.368 53 S HA -0.171 4.299 4.470 0.001 0.000 0.225 53 S C 1.456 176.055 174.600 -0.002 0.000 1.030 53 S CA 1.503 59.712 58.200 0.015 0.000 0.999 53 S CB -0.563 62.732 63.200 0.159 0.000 0.844 53 S HN 0.394 nan 8.310 nan 0.000 0.459 54 D N 1.377 121.772 120.400 -0.009 0.000 2.144 54 D HA 0.009 4.649 4.640 0.001 0.000 0.199 54 D C 2.182 178.455 176.300 -0.045 0.000 0.984 54 D CA 1.292 55.285 54.000 -0.012 0.000 0.834 54 D CB -0.653 40.133 40.800 -0.024 0.000 0.955 54 D HN 0.498 nan 8.370 nan 0.000 0.465 55 A N 0.360 123.129 122.820 -0.085 0.000 1.969 55 A HA -0.081 4.239 4.320 0.001 0.000 0.218 55 A C 2.326 179.822 177.584 -0.146 0.000 1.169 55 A CA 0.777 52.752 52.037 -0.102 0.000 0.635 55 A CB -0.629 18.302 19.000 -0.115 0.000 0.810 55 A HN 0.202 nan 8.150 nan 0.000 0.445 56 L N -0.662 120.406 121.223 -0.257 0.000 2.109 56 L HA -0.136 4.204 4.340 0.001 0.000 0.207 56 L C 1.964 178.723 176.870 -0.184 0.000 1.086 56 L CA 1.103 55.691 54.840 -0.419 0.000 0.760 56 L CB -0.519 40.874 42.059 -1.109 0.000 0.910 56 L HN 0.268 nan 8.230 nan 0.000 0.437 57 D N 0.201 120.586 120.400 -0.025 0.000 2.117 57 D HA -0.215 4.425 4.640 0.001 0.000 0.197 57 D C 2.071 178.431 176.300 0.100 0.000 0.987 57 D CA 1.162 55.237 54.000 0.125 0.000 0.829 57 D CB 0.002 40.867 40.800 0.108 0.000 0.961 57 D HN 0.232 nan 8.370 nan 0.000 0.460 58 K N 0.240 120.670 120.400 0.051 0.000 2.002 58 K HA -0.153 4.167 4.320 0.001 0.000 0.209 58 K C 2.135 178.780 176.600 0.076 0.000 1.048 58 K CA 0.821 57.161 56.287 0.088 0.000 0.930 58 K CB -0.198 32.326 32.500 0.040 0.000 0.714 58 K HN 0.004 nan 8.250 nan 0.000 0.438 59 I N 1.498 122.064 120.570 -0.005 0.000 2.439 59 I HA -0.175 3.995 4.170 0.001 0.000 0.251 59 I C 2.369 178.482 176.117 -0.005 0.000 1.139 59 I CA 1.138 62.414 61.300 -0.041 0.000 1.438 59 I CB -0.306 37.634 38.000 -0.100 0.000 1.085 59 I HN 0.160 nan 8.210 nan 0.000 0.427 60 R N -0.708 119.816 120.500 0.040 0.000 2.080 60 R HA -0.276 4.065 4.340 0.001 0.000 0.236 60 R C 2.487 178.854 176.300 0.112 0.000 1.137 60 R CA 2.130 58.281 56.100 0.085 0.000 0.943 60 R CB -0.781 29.614 30.300 0.158 0.000 0.846 60 R HN 0.453 nan 8.270 nan 0.000 0.431 61 Y N 1.831 122.139 120.300 0.014 0.000 2.145 61 Y HA -0.171 4.380 4.550 0.001 0.000 0.286 61 Y C 1.764 177.664 175.900 0.000 0.000 1.145 61 Y CA 2.017 60.122 58.100 0.009 0.000 1.148 61 Y CB -0.306 38.159 38.460 0.009 0.000 0.981 61 Y HN 0.198 nan 8.280 nan 0.000 0.507 62 E N -0.464 119.610 120.200 -0.210 0.000 2.153 62 E HA -0.178 4.172 4.350 0.001 0.000 0.194 62 E C 2.255 178.733 176.600 -0.202 0.000 0.988 62 E CA 1.428 57.648 56.400 -0.300 0.000 0.811 62 E CB -0.291 29.324 29.700 -0.141 0.000 0.746 62 E HN 0.585 nan 8.360 nan 0.000 0.466 63 S N 0.710 116.341 115.700 -0.114 0.000 2.515 63 S HA -0.038 4.432 4.470 0.001 0.000 0.231 63 S C 1.984 176.541 174.600 -0.071 0.000 0.987 63 S CA 0.309 58.462 58.200 -0.077 0.000 0.936 63 S CB -0.303 62.871 63.200 -0.042 0.000 0.766 63 S HN 0.172 nan 8.310 nan 0.000 0.528 64 L N 1.694 122.863 121.223 -0.091 0.000 2.093 64 L HA -0.056 4.285 4.340 0.001 0.000 0.208 64 L C 2.972 179.796 176.870 -0.077 0.000 1.085 64 L CA 1.685 56.489 54.840 -0.061 0.000 0.755 64 L CB -1.051 40.987 42.059 -0.035 0.000 0.904 64 L HN 0.616 nan 8.230 nan 0.000 0.435 65 T N -5.470 109.007 114.554 -0.129 0.000 3.044 65 T HA 0.024 4.374 4.350 0.001 0.000 0.250 65 T C 0.363 175.016 174.700 -0.080 0.000 1.081 65 T CA -0.072 61.968 62.100 -0.102 0.000 1.040 65 T CB 0.223 69.012 68.868 -0.131 0.000 0.962 65 T HN 0.044 nan 8.240 nan 0.000 0.506 66 D N 1.239 121.588 120.400 -0.084 0.000 2.364 66 D HA 0.367 5.007 4.640 0.001 0.000 0.251 66 D C -2.440 173.828 176.300 -0.053 0.000 1.282 66 D CA -2.256 51.707 54.000 -0.062 0.000 0.927 66 D CB 1.789 42.551 40.800 -0.064 0.000 1.267 66 D HN -0.124 nan 8.370 nan 0.000 0.531 67 P HA -0.138 nan 4.420 nan 0.000 0.219 67 P C 1.341 178.623 177.300 -0.030 0.000 1.146 67 P CA 1.019 64.100 63.100 -0.031 0.000 0.808 67 P CB 0.231 31.919 31.700 -0.021 0.000 0.779 68 S N -1.118 114.564 115.700 -0.030 0.000 2.507 68 S HA -0.074 4.397 4.470 0.001 0.000 0.235 68 S C 1.712 176.291 174.600 -0.035 0.000 0.988 68 S CA 0.710 58.894 58.200 -0.027 0.000 0.944 68 S CB -0.771 62.416 63.200 -0.022 0.000 0.762 68 S HN 0.049 nan 8.310 nan 0.000 0.526 69 K N 1.183 121.555 120.400 -0.047 0.000 2.362 69 K HA 0.176 4.496 4.320 0.001 0.000 0.200 69 K C 1.379 177.940 176.600 -0.065 0.000 1.046 69 K CA 0.564 56.813 56.287 -0.064 0.000 0.952 69 K CB -0.408 32.045 32.500 -0.078 0.000 0.753 69 K HN 0.499 nan 8.250 nan 0.000 0.466 70 L N 0.570 121.765 121.223 -0.048 0.000 2.607 70 L HA 0.027 4.368 4.340 0.001 0.000 0.228 70 L C 0.819 177.670 176.870 -0.031 0.000 1.123 70 L CA -0.097 54.718 54.840 -0.041 0.000 0.890 70 L CB 0.028 42.070 42.059 -0.029 0.000 1.103 70 L HN -0.094 nan 8.230 nan 0.000 0.468 71 D N 0.150 120.532 120.400 -0.029 0.000 2.309 71 D HA -0.130 4.510 4.640 0.001 0.000 0.212 71 D C 1.991 178.280 176.300 -0.020 0.000 0.968 71 D CA 1.290 55.278 54.000 -0.020 0.000 0.882 71 D CB 0.144 40.934 40.800 -0.017 0.000 0.918 71 D HN 0.312 nan 8.370 nan 0.000 0.503 72 S N -0.874 114.807 115.700 -0.031 0.000 2.634 72 S HA 0.433 4.903 4.470 0.001 0.000 0.221 72 S C 0.905 175.487 174.600 -0.030 0.000 0.952 72 S CA 0.022 58.203 58.200 -0.031 0.000 0.930 72 S CB 0.591 63.764 63.200 -0.045 0.000 0.780 72 S HN 0.234 nan 8.310 nan 0.000 0.498 73 G N 0.957 109.742 108.800 -0.026 0.000 2.944 73 G HA2 0.052 4.012 3.960 0.001 0.000 0.471 73 G HA3 0.052 4.012 3.960 0.001 0.000 0.471 73 G C -0.229 174.655 174.900 -0.026 0.000 1.388 73 G CA -0.866 44.223 45.100 -0.019 0.000 1.087 73 G HN 0.122 nan 8.290 nan 0.000 0.596 74 K N 0.045 120.443 120.400 -0.003 0.000 2.314 74 K HA 0.082 4.402 4.320 0.001 0.000 0.198 74 K C 0.583 177.191 176.600 0.014 0.000 1.045 74 K CA 0.475 56.763 56.287 0.002 0.000 0.988 74 K CB 0.250 32.759 32.500 0.015 0.000 0.783 74 K HN 0.511 nan 8.250 nan 0.000 0.484 75 E N 1.505 121.725 120.200 0.033 0.000 2.324 75 E HA 0.075 4.425 4.350 0.001 0.000 0.271 75 E C -0.752 175.806 176.600 -0.071 0.000 1.028 75 E CA 0.294 56.745 56.400 0.084 0.000 0.890 75 E CB 0.457 30.308 29.700 0.253 0.000 1.004 75 E HN 0.093 nan 8.360 nan 0.000 0.431 76 L N 6.201 127.424 121.223 0.000 0.000 2.295 76 L HA 0.441 4.781 4.340 0.001 0.000 0.281 76 L C 0.033 176.902 176.870 -0.002 0.000 1.018 76 L CA -0.571 54.205 54.840 -0.108 0.000 0.841 76 L CB -0.046 42.030 42.059 0.028 0.000 1.218 76 L HN 0.680 nan 8.230 nan 0.000 0.424 77 H N 2.726 121.787 119.070 -0.014 0.000 2.918 77 H HA 0.633 5.189 4.556 0.001 0.000 0.303 77 H C -1.421 173.898 175.328 -0.014 0.000 1.380 77 H CA -1.038 55.032 56.048 0.037 0.000 1.134 77 H CB 2.237 32.041 29.762 0.071 0.000 1.842 77 H HN 0.299 nan 8.280 nan 0.000 0.533 78 I N 1.246 121.967 120.570 0.251 0.000 2.466 78 I HA 0.270 4.441 4.170 0.001 0.000 0.289 78 I C -0.878 175.319 176.117 0.133 0.000 1.026 78 I CA -0.458 60.920 61.300 0.130 0.000 1.078 78 I CB 2.037 40.076 38.000 0.065 0.000 1.249 78 I HN 0.462 nan 8.210 nan 0.000 0.429 79 N N 6.528 125.263 118.700 0.058 0.000 2.321 79 N HA 0.651 5.392 4.740 0.001 0.000 0.299 79 N C -1.378 174.012 175.510 -0.199 0.000 1.048 79 N CA -0.756 52.249 53.050 -0.074 0.000 0.836 79 N CB 2.274 40.635 38.487 -0.210 0.000 1.269 79 N HN 0.334 nan 8.380 nan 0.000 0.486 80 L N 3.356 124.458 121.223 -0.202 0.000 2.305 80 L HA 0.565 4.906 4.340 0.001 0.000 0.284 80 L C -0.776 175.941 176.870 -0.256 0.000 1.013 80 L CA -0.592 54.151 54.840 -0.161 0.000 0.819 80 L CB 1.201 43.233 42.059 -0.044 0.000 1.227 80 L HN 0.449 nan 8.230 nan 0.000 0.417 81 I N 5.468 125.884 120.570 -0.258 0.000 2.466 81 I HA 0.339 4.509 4.170 0.001 0.000 0.279 81 I C -2.351 173.728 176.117 -0.064 0.000 1.033 81 I CA -1.665 59.502 61.300 -0.221 0.000 1.123 81 I CB 1.990 39.776 38.000 -0.358 0.000 1.237 81 I HN 0.329 nan 8.210 nan 0.000 0.460 82 P HA 0.242 nan 4.420 nan 0.000 0.286 82 P C -1.136 176.186 177.300 0.036 0.000 1.261 82 P CA -0.548 62.570 63.100 0.030 0.000 0.821 82 P CB 1.785 33.519 31.700 0.055 0.000 1.013 83 N N 2.271 120.987 118.700 0.027 0.000 2.621 83 N HA 0.092 4.832 4.740 0.001 0.000 0.271 83 N C 0.506 176.033 175.510 0.029 0.000 1.181 83 N CA -0.275 52.793 53.050 0.031 0.000 0.805 83 N CB 1.113 39.615 38.487 0.025 0.000 1.351 83 N HN 0.186 nan 8.380 nan 0.000 0.539 84 K N 1.397 121.816 120.400 0.032 0.000 2.148 84 K HA -0.116 4.205 4.320 0.001 0.000 0.204 84 K C 1.099 177.716 176.600 0.029 0.000 1.050 84 K CA 1.281 57.585 56.287 0.029 0.000 0.942 84 K CB 0.362 32.877 32.500 0.026 0.000 0.724 84 K HN 0.413 nan 8.250 nan 0.000 0.446 85 Q N 0.946 120.764 119.800 0.030 0.000 2.084 85 Q HA -0.129 4.211 4.340 0.001 0.000 0.202 85 Q C 1.217 177.238 176.000 0.036 0.000 0.978 85 Q CA 1.516 57.337 55.803 0.031 0.000 0.844 85 Q CB 0.047 28.803 28.738 0.031 0.000 0.898 85 Q HN 0.269 nan 8.270 nan 0.000 0.426 86 D N -0.743 119.681 120.400 0.040 0.000 2.350 86 D HA 0.037 4.677 4.640 0.001 0.000 0.213 86 D C -0.184 176.151 176.300 0.057 0.000 1.031 86 D CA 0.043 54.075 54.000 0.053 0.000 0.861 86 D CB 0.165 40.997 40.800 0.054 0.000 0.926 86 D HN 0.130 nan 8.370 nan 0.000 0.520 87 R N 1.126 121.650 120.500 0.040 0.000 3.267 87 R HA -0.162 4.178 4.340 0.001 0.000 0.254 87 R C -1.048 175.263 176.300 0.018 0.000 0.993 87 R CA 0.904 57.025 56.100 0.036 0.000 0.670 87 R CB -2.183 28.145 30.300 0.046 0.000 1.125 87 R HN 0.326 nan 8.270 nan 0.000 0.434 88 T N -1.679 112.869 114.554 -0.011 0.000 2.900 88 T HA 0.653 5.004 4.350 0.001 0.000 0.295 88 T C -0.671 173.997 174.700 -0.053 0.000 1.044 88 T CA -1.134 60.920 62.100 -0.078 0.000 0.995 88 T CB 2.286 71.064 68.868 -0.150 0.000 1.072 88 T HN 0.164 nan 8.240 nan 0.000 0.473 89 L N 1.784 122.965 121.223 -0.070 0.000 2.376 89 L HA 0.714 5.054 4.340 0.001 0.000 0.275 89 L C -0.720 176.114 176.870 -0.059 0.000 0.987 89 L CA -0.060 54.766 54.840 -0.023 0.000 0.828 89 L CB 1.950 44.040 42.059 0.052 0.000 1.249 89 L HN 0.971 nan 8.230 nan 0.000 0.409 90 T N 6.122 120.633 114.554 -0.071 0.000 2.807 90 T HA 0.632 4.983 4.350 0.001 0.000 0.279 90 T C -0.499 174.146 174.700 -0.092 0.000 0.993 90 T CA -0.102 61.946 62.100 -0.087 0.000 0.970 90 T CB 1.039 69.845 68.868 -0.104 0.000 0.950 90 T HN 0.320 nan 8.240 nan 0.000 0.441 91 I N 3.619 124.151 120.570 -0.063 0.000 2.330 91 I HA 0.393 4.564 4.170 0.001 0.000 0.289 91 I C -0.321 175.757 176.117 -0.064 0.000 1.001 91 I CA -0.472 60.790 61.300 -0.064 0.000 1.193 91 I CB 1.366 39.344 38.000 -0.037 0.000 1.345 91 I HN 0.323 nan 8.210 nan 0.000 0.461 92 V N 5.711 125.576 119.914 -0.082 0.000 2.555 92 V HA 0.648 4.768 4.120 0.001 0.000 0.302 92 V C -0.671 175.401 176.094 -0.038 0.000 1.038 92 V CA -0.601 61.663 62.300 -0.060 0.000 0.887 92 V CB 1.927 33.707 31.823 -0.071 0.000 0.991 92 V HN 0.863 nan 8.190 nan 0.000 0.434 93 D N 0.987 121.351 120.400 -0.060 0.000 2.552 93 D HA 0.505 5.145 4.640 0.001 0.000 0.239 93 D C 0.018 176.225 176.300 -0.155 0.000 1.139 93 D CA -0.447 53.488 54.000 -0.107 0.000 0.914 93 D CB 1.980 42.702 40.800 -0.131 0.000 1.461 93 D HN 0.498 nan 8.370 nan 0.000 0.462 94 T N -1.636 112.758 114.554 -0.267 0.000 3.242 94 T HA 0.546 4.897 4.350 0.001 0.000 0.253 94 T C 0.877 175.435 174.700 -0.238 0.000 0.946 94 T CA -0.518 61.422 62.100 -0.266 0.000 0.944 94 T CB -0.259 68.365 68.868 -0.407 0.000 1.122 94 T HN 0.550 nan 8.240 nan 0.000 0.546 95 G N 1.089 109.764 108.800 -0.208 0.000 2.489 95 G HA2 0.418 4.378 3.960 0.001 0.000 0.271 95 G HA3 0.418 4.378 3.960 0.001 0.000 0.271 95 G C 0.839 175.647 174.900 -0.153 0.000 1.427 95 G CA -0.663 44.321 45.100 -0.193 0.000 1.057 95 G HN 0.323 nan 8.290 nan 0.000 0.532 96 I N 0.209 120.702 120.570 -0.129 0.000 2.454 96 I HA 0.147 4.317 4.170 0.001 0.000 0.254 96 I C 1.556 177.601 176.117 -0.119 0.000 1.156 96 I CA 1.966 63.184 61.300 -0.137 0.000 1.433 96 I CB -0.740 37.223 38.000 -0.062 0.000 1.082 96 I HN 1.143 nan 8.210 nan 0.000 0.432 97 G N 0.227 108.997 108.800 -0.049 0.000 2.828 97 G HA2 -0.237 3.723 3.960 0.001 0.000 0.463 97 G HA3 -0.237 3.723 3.960 0.001 0.000 0.463 97 G C -0.347 174.622 174.900 0.116 0.000 1.394 97 G CA -0.051 45.056 45.100 0.012 0.000 0.862 97 G HN 0.294 nan 8.290 nan 0.000 0.540 98 M N 1.015 120.671 119.600 0.092 0.000 2.393 98 M HA 0.467 4.948 4.480 0.001 0.000 0.299 98 M C 0.801 177.113 176.300 0.019 0.000 1.103 98 M CA -0.391 54.924 55.300 0.024 0.000 0.910 98 M CB 2.537 35.084 32.600 -0.089 0.000 1.659 98 M HN 1.076 nan 8.290 nan 0.000 0.445 99 T N -1.695 112.786 114.554 -0.122 0.000 2.754 99 T HA 0.248 4.599 4.350 0.001 0.000 0.286 99 T C 0.979 175.602 174.700 -0.129 0.000 0.997 99 T CA -0.547 61.482 62.100 -0.117 0.000 0.982 99 T CB 1.240 69.962 68.868 -0.244 0.000 1.027 99 T HN 0.817 nan 8.240 nan 0.000 0.529 100 K N 0.177 120.462 120.400 -0.191 0.000 2.063 100 K HA -0.119 4.202 4.320 0.001 0.000 0.208 100 K C 2.468 178.904 176.600 -0.273 0.000 1.048 100 K CA 1.323 57.349 56.287 -0.436 0.000 0.928 100 K CB -0.874 31.207 32.500 -0.698 0.000 0.713 100 K HN 0.720 nan 8.250 nan 0.000 0.442 101 A N 1.598 124.303 122.820 -0.191 0.000 1.902 101 A HA -0.195 4.125 4.320 0.001 0.000 0.217 101 A C 1.657 179.149 177.584 -0.154 0.000 1.181 101 A CA 2.023 53.972 52.037 -0.147 0.000 0.623 101 A CB -0.580 18.356 19.000 -0.108 0.000 0.818 101 A HN 0.387 nan 8.150 nan 0.000 0.443 102 D N -0.024 120.276 120.400 -0.165 0.000 2.123 102 D HA -0.135 4.506 4.640 0.001 0.000 0.196 102 D C 1.936 178.111 176.300 -0.207 0.000 0.992 102 D CA 0.876 54.776 54.000 -0.166 0.000 0.833 102 D CB -0.387 40.317 40.800 -0.161 0.000 0.954 102 D HN 0.423 nan 8.370 nan 0.000 0.455 103 L N 0.404 121.493 121.223 -0.224 0.000 1.970 103 L HA -0.173 4.167 4.340 0.001 0.000 0.212 103 L C 2.497 179.175 176.870 -0.319 0.000 1.071 103 L CA 1.004 55.670 54.840 -0.291 0.000 0.751 103 L CB -0.260 41.680 42.059 -0.198 0.000 0.889 103 L HN 0.032 nan 8.230 nan 0.000 0.432 104 I N -0.303 120.124 120.570 -0.238 0.000 2.226 104 I HA -0.335 3.836 4.170 0.001 0.000 0.245 104 I C 2.218 178.249 176.117 -0.142 0.000 1.100 104 I CA 1.667 62.840 61.300 -0.213 0.000 1.374 104 I CB -0.386 37.456 38.000 -0.264 0.000 1.057 104 I HN 0.380 nan 8.210 nan 0.000 0.413 105 N N 0.983 119.605 118.700 -0.130 0.000 2.135 105 N HA -0.153 4.587 4.740 0.001 0.000 0.186 105 N C 1.636 177.089 175.510 -0.095 0.000 1.027 105 N CA 1.393 54.397 53.050 -0.077 0.000 0.849 105 N CB -0.036 38.409 38.487 -0.070 0.000 1.002 105 N HN 0.127 nan 8.380 nan 0.000 0.425 106 N N -0.012 118.583 118.700 -0.175 0.000 2.120 106 N HA -0.043 4.698 4.740 0.001 0.000 0.188 106 N C 1.267 176.620 175.510 -0.261 0.000 1.024 106 N CA 0.955 53.876 53.050 -0.215 0.000 0.852 106 N CB -0.133 38.174 38.487 -0.299 0.000 1.003 106 N HN 0.350 nan 8.380 nan 0.000 0.424 107 L N -1.583 119.401 121.223 -0.399 0.000 2.556 107 L HA 0.288 4.629 4.340 0.001 0.000 0.226 107 L C 1.812 178.716 176.870 0.057 0.000 1.089 107 L CA 0.343 54.932 54.840 -0.417 0.000 0.864 107 L CB 0.102 41.450 42.059 -1.186 0.000 1.067 107 L HN 0.121 nan 8.230 nan 0.000 0.477 108 G N -0.309 108.480 108.800 -0.019 0.000 3.020 108 G HA2 0.086 4.047 3.960 0.001 0.000 0.217 108 G HA3 0.086 4.047 3.960 0.001 0.000 0.217 108 G C 0.589 175.707 174.900 0.364 0.000 1.144 108 G CA 0.708 45.975 45.100 0.278 0.000 0.760 108 G HN 0.323 nan 8.290 nan 0.000 0.548 109 T N -3.073 111.606 114.554 0.208 0.000 2.865 109 T HA 0.499 4.850 4.350 0.001 0.000 0.294 109 T C 1.192 175.963 174.700 0.120 0.000 1.119 109 T CA -0.695 61.501 62.100 0.161 0.000 1.007 109 T CB 1.558 70.490 68.868 0.108 0.000 1.225 109 T HN -0.156 nan 8.240 nan 0.000 0.515 110 I N 1.350 121.974 120.570 0.090 0.000 2.179 110 I HA 0.056 4.227 4.170 0.001 0.000 0.242 110 I C 2.399 178.553 176.117 0.063 0.000 1.088 110 I CA 1.503 62.846 61.300 0.072 0.000 1.357 110 I CB -1.136 36.898 38.000 0.056 0.000 1.051 110 I HN 1.098 nan 8.210 nan 0.000 0.409 111 A N 1.733 124.583 122.820 0.049 0.000 5.391 111 A HA -0.391 3.929 4.320 0.001 0.000 0.315 111 A C 1.480 179.081 177.584 0.028 0.000 1.874 111 A CA 2.155 54.209 52.037 0.029 0.000 0.714 111 A CB -1.461 17.547 19.000 0.012 0.000 1.335 111 A HN 0.553 nan 8.150 nan 0.000 0.382 112 K N 0.785 121.196 120.400 0.019 0.000 2.417 112 K HA 0.374 4.695 4.320 0.001 0.000 0.196 112 K C 0.699 177.318 176.600 0.032 0.000 1.023 112 K CA 0.968 57.267 56.287 0.020 0.000 1.122 112 K CB -0.154 32.349 32.500 0.005 0.000 0.850 112 K HN 1.172 nan 8.250 nan 0.000 0.521 113 S N -0.129 115.600 115.700 0.049 0.000 2.624 113 S HA 0.273 4.743 4.470 0.001 0.000 0.263 113 S C 0.860 175.518 174.600 0.098 0.000 1.287 113 S CA -0.341 57.903 58.200 0.074 0.000 0.990 113 S CB 1.268 64.528 63.200 0.100 0.000 0.950 113 S HN 0.280 nan 8.310 nan 0.000 0.561 114 G N 0.278 109.166 108.800 0.147 0.000 3.814 114 G HA2 0.307 4.267 3.960 0.001 0.000 0.293 114 G HA3 0.307 4.267 3.960 0.001 0.000 0.293 114 G C 0.696 175.723 174.900 0.212 0.000 1.243 114 G CA -0.254 44.977 45.100 0.218 0.000 1.053 114 G HN 0.735 nan 8.290 nan 0.000 0.562 115 T N 0.306 114.941 114.554 0.136 0.000 2.653 115 T HA -0.211 4.140 4.350 0.001 0.000 0.268 115 T C 2.267 177.006 174.700 0.065 0.000 1.035 115 T CA 1.657 63.817 62.100 0.101 0.000 1.154 115 T CB -0.030 68.865 68.868 0.045 0.000 0.862 115 T HN 0.489 nan 8.240 nan 0.000 0.441 116 K N 0.762 121.193 120.400 0.052 0.000 2.002 116 K HA -0.035 4.286 4.320 0.001 0.000 0.209 116 K C 2.559 179.161 176.600 0.004 0.000 1.048 116 K CA 1.267 57.565 56.287 0.018 0.000 0.930 116 K CB -0.354 32.163 32.500 0.029 0.000 0.714 116 K HN 0.278 nan 8.250 nan 0.000 0.438 117 A N 0.725 123.584 122.820 0.066 0.000 1.940 117 A HA -0.180 4.140 4.320 0.001 0.000 0.219 117 A C 2.043 179.526 177.584 -0.169 0.000 1.176 117 A CA 1.410 53.495 52.037 0.080 0.000 0.631 117 A CB -0.852 18.334 19.000 0.310 0.000 0.814 117 A HN 0.557 nan 8.150 nan 0.000 0.446 118 F N 0.173 119.764 119.950 -0.600 0.000 2.102 118 F HA -0.213 4.314 4.527 0.001 0.000 0.298 118 F C 2.440 177.920 175.800 -0.534 0.000 1.105 118 F CA 1.871 59.217 58.000 -1.091 0.000 1.239 118 F CB -0.121 38.411 39.000 -0.780 0.000 0.991 118 F HN 0.139 nan 8.300 nan 0.000 0.474 119 M N 0.001 119.367 119.600 -0.389 0.000 2.159 119 M HA -0.214 4.267 4.480 0.001 0.000 0.263 119 M C 1.906 178.018 176.300 -0.313 0.000 1.063 119 M CA 1.738 56.798 55.300 -0.400 0.000 1.110 119 M CB -0.738 31.732 32.600 -0.217 0.000 1.374 119 M HN 0.248 nan 8.290 nan 0.000 0.411 120 E N 0.648 120.719 120.200 -0.214 0.000 2.106 120 E HA -0.115 4.236 4.350 0.001 0.000 0.192 120 E C 2.174 178.681 176.600 -0.155 0.000 0.984 120 E CA 1.115 57.431 56.400 -0.140 0.000 0.806 120 E CB -0.136 29.522 29.700 -0.069 0.000 0.750 120 E HN 0.497 nan 8.360 nan 0.000 0.458 121 A N 1.552 124.246 122.820 -0.210 0.000 1.883 121 A HA -0.179 4.142 4.320 0.001 0.000 0.217 121 A C 2.215 179.682 177.584 -0.194 0.000 1.186 121 A CA 1.113 53.058 52.037 -0.153 0.000 0.624 121 A CB -0.749 18.154 19.000 -0.160 0.000 0.822 121 A HN 0.145 nan 8.150 nan 0.000 0.444 122 L N -0.803 120.197 121.223 -0.371 0.000 2.127 122 L HA -0.258 4.083 4.340 0.001 0.000 0.211 122 L C 2.696 179.453 176.870 -0.189 0.000 1.089 122 L CA 1.482 56.121 54.840 -0.335 0.000 0.757 122 L CB -0.495 41.253 42.059 -0.518 0.000 0.899 122 L HN 0.529 nan 8.230 nan 0.000 0.434 123 Q N -0.704 118.996 119.800 -0.166 0.000 2.389 123 Q HA 0.039 4.379 4.340 0.001 0.000 0.204 123 Q C 1.698 177.659 176.000 -0.064 0.000 0.944 123 Q CA 0.802 56.544 55.803 -0.102 0.000 0.908 123 Q CB 0.163 28.845 28.738 -0.094 0.000 1.002 123 Q HN 0.482 nan 8.270 nan 0.000 0.493 124 A N -0.159 122.624 122.820 -0.060 0.000 2.415 124 A HA 0.457 4.778 4.320 0.001 0.000 0.248 124 A C 1.219 178.798 177.584 -0.009 0.000 1.299 124 A CA 0.542 52.565 52.037 -0.025 0.000 0.899 124 A CB -0.039 18.955 19.000 -0.011 0.000 0.997 124 A HN 0.377 nan 8.150 nan 0.000 0.506 125 G N -1.626 107.163 108.800 -0.018 0.000 2.194 125 G HA2 0.085 4.046 3.960 0.001 0.000 0.236 125 G HA3 0.085 4.046 3.960 0.001 0.000 0.236 125 G C 0.637 175.547 174.900 0.017 0.000 0.987 125 G CA 0.148 45.250 45.100 0.005 0.000 0.635 125 G HN 1.610 nan 8.290 nan 0.000 0.520 126 A N -0.140 122.683 122.820 0.005 0.000 2.475 126 A HA 0.511 4.831 4.320 0.001 0.000 0.239 126 A C 0.245 177.845 177.584 0.027 0.000 1.087 126 A CA 1.211 53.274 52.037 0.044 0.000 0.779 126 A CB 0.219 19.249 19.000 0.050 0.000 1.036 126 A HN 0.726 nan 8.150 nan 0.000 0.506 127 D N -0.340 120.116 120.400 0.094 0.000 2.198 127 D HA 0.418 5.059 4.640 0.001 0.000 0.247 127 D C 1.072 177.411 176.300 0.065 0.000 1.010 127 D CA -0.713 53.337 54.000 0.084 0.000 0.880 127 D CB 0.575 41.469 40.800 0.157 0.000 1.209 127 D HN 0.186 nan 8.370 nan 0.000 0.451 128 I N 2.047 122.510 120.570 -0.179 0.000 2.423 128 I HA -0.215 3.955 4.170 0.001 0.000 0.254 128 I C 2.109 178.188 176.117 -0.063 0.000 1.151 128 I CA 1.164 62.336 61.300 -0.214 0.000 1.421 128 I CB -1.318 36.158 38.000 -0.874 0.000 1.079 128 I HN 0.533 nan 8.210 nan 0.000 0.431 129 S N 0.222 115.918 115.700 -0.006 0.000 2.500 129 S HA -0.106 4.364 4.470 0.001 0.000 0.239 129 S C 1.680 176.339 174.600 0.098 0.000 0.989 129 S CA 0.641 58.908 58.200 0.111 0.000 0.951 129 S CB -0.474 62.856 63.200 0.217 0.000 0.759 129 S HN 0.465 nan 8.310 nan 0.000 0.523 130 M N 0.606 120.306 119.600 0.166 0.000 2.563 130 M HA 0.363 4.843 4.480 0.001 0.000 0.231 130 M C 1.694 178.089 176.300 0.159 0.000 1.136 130 M CA 0.093 55.517 55.300 0.206 0.000 1.026 130 M CB -0.336 32.474 32.600 0.350 0.000 1.597 130 M HN 0.336 nan 8.290 nan 0.000 0.495 131 I N 0.690 121.214 120.570 -0.078 0.000 2.248 131 I HA -0.241 3.929 4.170 0.001 0.000 0.248 131 I C 2.137 178.096 176.117 -0.263 0.000 1.107 131 I CA 1.633 62.590 61.300 -0.572 0.000 1.373 131 I CB -0.108 37.622 38.000 -0.450 0.000 1.055 131 I HN 0.375 nan 8.210 nan 0.000 0.418 132 G N -0.488 108.238 108.800 -0.123 0.000 2.470 132 G HA2 -0.305 3.655 3.960 0.001 0.000 0.220 132 G HA3 -0.305 3.655 3.960 0.001 0.000 0.220 132 G C 1.459 176.292 174.900 -0.112 0.000 1.121 132 G CA 0.565 45.609 45.100 -0.094 0.000 0.766 132 G HN 0.397 nan 8.290 nan 0.000 0.553 133 Q N -0.447 119.257 119.800 -0.161 0.000 2.472 133 Q HA 0.168 4.509 4.340 0.001 0.000 0.208 133 Q C 0.753 176.425 176.000 -0.545 0.000 0.958 133 Q CA 0.440 56.037 55.803 -0.344 0.000 0.932 133 Q CB -0.273 28.201 28.738 -0.440 0.000 1.007 133 Q HN 0.519 nan 8.270 nan 0.000 0.508 134 F N -1.681 118.180 119.950 -0.149 0.000 2.654 134 F HA 0.381 4.909 4.527 0.001 0.000 0.303 134 F C 1.399 177.144 175.800 -0.093 0.000 1.099 134 F CA 0.115 58.046 58.000 -0.114 0.000 1.270 134 F CB 0.722 39.626 39.000 -0.160 0.000 1.024 134 F HN 0.066 nan 8.300 nan 0.000 0.548 135 G N 1.036 109.844 108.800 0.014 0.000 2.179 135 G HA2 -0.282 3.679 3.960 0.001 0.000 0.257 135 G HA3 -0.282 3.679 3.960 0.001 0.000 0.257 135 G C 0.475 175.405 174.900 0.049 0.000 1.010 135 G CA 0.666 45.775 45.100 0.016 0.000 0.736 135 G HN 0.672 nan 8.290 nan 0.000 0.513 136 V N -3.305 116.636 119.914 0.044 0.000 3.017 136 V HA 0.692 4.813 4.120 0.001 0.000 0.354 136 V C 1.808 177.963 176.094 0.101 0.000 1.389 136 V CA 0.862 63.254 62.300 0.153 0.000 1.163 136 V CB 0.058 32.011 31.823 0.217 0.000 1.178 136 V HN 0.756 nan 8.190 nan 0.000 0.547 137 G N 0.719 109.519 108.800 0.001 0.000 2.462 137 G HA2 -0.280 3.681 3.960 0.001 0.000 0.220 137 G HA3 -0.280 3.681 3.960 0.001 0.000 0.220 137 G C 1.110 175.993 174.900 -0.029 0.000 1.121 137 G CA 1.282 46.363 45.100 -0.032 0.000 0.758 137 G HN 0.627 nan 8.290 nan 0.000 0.559 138 F N 1.046 120.876 119.950 -0.200 0.000 2.120 138 F HA -0.142 4.385 4.527 0.001 0.000 0.300 138 F C 2.214 177.854 175.800 -0.268 0.000 1.095 138 F CA 1.148 58.956 58.000 -0.320 0.000 1.249 138 F CB -0.255 38.405 39.000 -0.565 0.000 0.995 138 F HN 0.219 nan 8.300 nan 0.000 0.480 139 Y N 0.620 120.892 120.300 -0.047 0.000 2.574 139 Y HA -0.116 4.435 4.550 0.001 0.000 0.294 139 Y C 2.753 178.635 175.900 -0.030 0.000 1.142 139 Y CA 0.898 58.981 58.100 -0.027 0.000 1.314 139 Y CB -1.346 37.165 38.460 0.085 0.000 0.991 139 Y HN 0.232 nan 8.280 nan 0.000 0.555 140 S N -0.631 115.073 115.700 0.007 0.000 2.507 140 S HA -0.100 4.370 4.470 0.001 0.000 0.235 140 S C 2.185 176.749 174.600 -0.061 0.000 0.988 140 S CA 0.485 58.695 58.200 0.018 0.000 0.944 140 S CB -0.487 62.722 63.200 0.016 0.000 0.762 140 S HN 0.379 nan 8.310 nan 0.000 0.526 141 A N 0.831 123.502 122.820 -0.248 0.000 1.972 141 A HA 0.002 4.323 4.320 0.001 0.000 0.219 141 A C 1.652 178.939 177.584 -0.495 0.000 1.169 141 A CA 1.060 52.834 52.037 -0.438 0.000 0.635 141 A CB -1.029 17.533 19.000 -0.730 0.000 0.810 141 A HN 0.647 nan 8.150 nan 0.000 0.446 142 Y N -0.167 120.038 120.300 -0.157 0.000 2.578 142 Y HA 0.132 4.682 4.550 0.001 0.000 0.297 142 Y C 1.732 177.584 175.900 -0.079 0.000 1.176 142 Y CA 0.258 58.308 58.100 -0.083 0.000 1.315 142 Y CB -0.339 38.114 38.460 -0.012 0.000 1.031 142 Y HN 0.217 nan 8.280 nan 0.000 0.524 143 L N -0.929 120.270 121.223 -0.039 0.000 2.179 143 L HA -0.097 4.243 4.340 0.001 0.000 0.208 143 L C 1.898 178.697 176.870 -0.118 0.000 1.096 143 L CA 1.044 55.868 54.840 -0.027 0.000 0.779 143 L CB -0.169 41.894 42.059 0.006 0.000 0.922 143 L HN 0.268 nan 8.230 nan 0.000 0.443 144 V N -5.106 114.622 119.914 -0.310 0.000 3.562 144 V HA 0.483 4.603 4.120 0.001 0.000 0.270 144 V C 0.694 176.625 176.094 -0.272 0.000 1.418 144 V CA -0.027 62.062 62.300 -0.352 0.000 1.033 144 V CB 0.090 31.447 31.823 -0.778 0.000 0.820 144 V HN 0.084 nan 8.190 nan 0.000 0.441 145 A N 1.416 124.059 122.820 -0.295 0.000 2.324 145 A HA 0.700 5.021 4.320 0.001 0.000 0.330 145 A C 0.847 178.392 177.584 -0.065 0.000 1.165 145 A CA 0.108 52.018 52.037 -0.212 0.000 0.813 145 A CB 1.158 19.954 19.000 -0.338 0.000 1.197 145 A HN 0.558 nan 8.150 nan 0.000 0.484 146 E N 1.381 121.601 120.200 0.033 0.000 2.318 146 E HA 0.116 4.466 4.350 0.001 0.000 0.193 146 E C 0.449 177.155 176.600 0.177 0.000 0.998 146 E CA 0.514 56.983 56.400 0.115 0.000 0.859 146 E CB 0.227 29.977 29.700 0.084 0.000 0.812 146 E HN 0.479 nan 8.360 nan 0.000 0.492 147 K N 0.614 121.103 120.400 0.148 0.000 2.523 147 K HA 0.437 4.757 4.320 0.001 0.000 0.257 147 K C -1.958 174.788 176.600 0.243 0.000 0.932 147 K CA -0.754 55.655 56.287 0.204 0.000 0.812 147 K CB 2.727 35.255 32.500 0.048 0.000 1.326 147 K HN -0.039 nan 8.250 nan 0.000 0.433 148 V N 2.306 122.399 119.914 0.298 0.000 2.638 148 V HA 0.439 4.559 4.120 0.001 0.000 0.306 148 V C -0.891 175.499 176.094 0.494 0.000 1.052 148 V CA -0.682 61.802 62.300 0.308 0.000 0.885 148 V CB 2.050 33.979 31.823 0.177 0.000 0.999 148 V HN 0.873 nan 8.190 nan 0.000 0.424 149 T N 3.994 118.802 114.554 0.423 0.000 2.792 149 T HA 0.616 4.966 4.350 0.001 0.000 0.280 149 T C -0.549 174.377 174.700 0.377 0.000 0.990 149 T CA -0.440 61.912 62.100 0.420 0.000 0.960 149 T CB 1.710 70.791 68.868 0.356 0.000 0.939 149 T HN 0.339 nan 8.240 nan 0.000 0.439 150 V N 5.145 125.333 119.914 0.457 0.000 2.378 150 V HA 0.438 4.559 4.120 0.001 0.000 0.288 150 V C -0.473 175.746 176.094 0.208 0.000 1.016 150 V CA -0.901 61.555 62.300 0.259 0.000 0.840 150 V CB 1.265 33.144 31.823 0.094 0.000 0.994 150 V HN 0.736 nan 8.190 nan 0.000 0.431 151 I N 4.019 124.668 120.570 0.131 0.000 2.336 151 I HA 0.580 4.751 4.170 0.001 0.000 0.292 151 I C 0.220 176.380 176.117 0.072 0.000 0.991 151 I CA 0.153 61.521 61.300 0.113 0.000 1.227 151 I CB 1.460 39.511 38.000 0.085 0.000 1.366 151 I HN 0.621 nan 8.210 nan 0.000 0.466 152 T N 5.437 120.043 114.554 0.087 0.000 2.923 152 T HA 0.573 4.923 4.350 0.001 0.000 0.311 152 T C -1.163 173.588 174.700 0.086 0.000 1.183 152 T CA -0.632 61.503 62.100 0.058 0.000 1.020 152 T CB 1.825 70.709 68.868 0.026 0.000 1.165 152 T HN 0.559 nan 8.240 nan 0.000 0.482 153 K N 2.576 123.013 120.400 0.062 0.000 2.565 153 K HA 0.446 4.767 4.320 0.001 0.000 0.249 153 K C -1.617 175.031 176.600 0.081 0.000 0.958 153 K CA -0.733 55.598 56.287 0.074 0.000 0.806 153 K CB 0.811 33.330 32.500 0.031 0.000 1.194 153 K HN 0.701 nan 8.250 nan 0.000 0.434 154 H N 3.187 122.268 119.070 0.018 0.000 2.529 154 H HA 0.335 4.892 4.556 0.001 0.000 0.348 154 H C 0.082 175.413 175.328 0.005 0.000 1.152 154 H CA -0.091 55.958 56.048 0.001 0.000 1.202 154 H CB 1.572 31.335 29.762 0.002 0.000 1.562 154 H HN 0.859 nan 8.280 nan 0.000 0.515 155 N N 1.655 120.251 118.700 -0.173 0.000 2.184 155 N HA -0.179 4.561 4.740 0.001 0.000 0.190 155 N C 0.027 175.627 175.510 0.150 0.000 1.011 155 N CA 1.332 54.364 53.050 -0.029 0.000 0.867 155 N CB 0.224 38.632 38.487 -0.132 0.000 0.993 155 N HN 0.541 nan 8.380 nan 0.000 0.433 156 D N -0.397 120.258 120.400 0.426 0.000 2.328 156 D HA 0.095 4.736 4.640 0.001 0.000 0.221 156 D C -0.270 176.113 176.300 0.137 0.000 1.072 156 D CA 0.596 54.733 54.000 0.229 0.000 0.850 156 D CB 0.218 41.119 40.800 0.168 0.000 0.922 156 D HN 0.211 nan 8.370 nan 0.000 0.516 157 D N -0.434 120.064 120.400 0.163 0.000 2.664 157 D HA 0.151 4.792 4.640 0.001 0.000 0.292 157 D C -0.399 175.979 176.300 0.131 0.000 1.214 157 D CA -0.423 53.664 54.000 0.144 0.000 0.932 157 D CB 1.703 42.600 40.800 0.162 0.000 1.420 157 D HN -0.339 nan 8.370 nan 0.000 0.471 158 E N 0.183 120.456 120.200 0.122 0.000 2.322 158 E HA 0.177 4.527 4.350 0.001 0.000 0.257 158 E C -0.225 176.339 176.600 -0.061 0.000 1.155 158 E CA -0.424 55.963 56.400 -0.022 0.000 0.936 158 E CB 0.348 29.960 29.700 -0.146 0.000 1.130 158 E HN 0.336 nan 8.360 nan 0.000 0.465 159 Q N 0.375 120.085 119.800 -0.150 0.000 2.286 159 Q HA 0.207 4.548 4.340 0.001 0.000 0.257 159 Q C -1.408 174.435 176.000 -0.261 0.000 0.941 159 Q CA 0.018 55.764 55.803 -0.095 0.000 0.912 159 Q CB 0.359 29.065 28.738 -0.053 0.000 1.192 159 Q HN 0.347 nan 8.270 nan 0.000 0.410 160 Y N 0.747 121.084 120.300 0.060 0.000 2.570 160 Y HA 0.687 5.237 4.550 0.001 0.000 0.345 160 Y C -0.473 175.490 175.900 0.105 0.000 1.014 160 Y CA -0.875 57.275 58.100 0.082 0.000 1.063 160 Y CB 2.353 40.864 38.460 0.085 0.000 1.272 160 Y HN 0.672 nan 8.280 nan 0.000 0.477 161 A N 1.700 124.714 122.820 0.324 0.000 2.319 161 A HA 0.523 4.844 4.320 0.001 0.000 0.310 161 A C -1.929 175.860 177.584 0.341 0.000 1.152 161 A CA -0.527 51.674 52.037 0.274 0.000 0.783 161 A CB 0.297 19.413 19.000 0.193 0.000 1.184 161 A HN 0.818 nan 8.150 nan 0.000 0.474 162 W N 2.198 123.580 121.300 0.135 0.000 2.551 162 W HA 0.682 5.342 4.660 0.001 0.000 0.330 162 W C -0.266 176.359 176.519 0.176 0.000 1.063 162 W CA -0.195 57.229 57.345 0.132 0.000 1.222 162 W CB 1.001 30.465 29.460 0.007 0.000 1.349 162 W HN 0.760 nan 8.180 nan 0.000 0.536 163 E N 3.633 123.621 120.200 -0.355 0.000 2.352 163 E HA 0.479 4.830 4.350 0.001 0.000 0.280 163 E C -1.853 174.393 176.600 -0.590 0.000 0.930 163 E CA -0.632 55.605 56.400 -0.270 0.000 0.765 163 E CB 2.106 31.801 29.700 -0.008 0.000 1.219 163 E HN 0.284 nan 8.360 nan 0.000 0.434 164 S N 1.481 117.029 115.700 -0.253 0.000 2.548 164 S HA 0.351 4.822 4.470 0.001 0.000 0.278 164 S C -1.052 173.723 174.600 0.291 0.000 1.150 164 S CA -0.491 57.707 58.200 -0.004 0.000 0.907 164 S CB 1.674 64.926 63.200 0.087 0.000 1.108 164 S HN 0.325 nan 8.310 nan 0.000 0.459 165 S N 2.638 118.472 115.700 0.223 0.000 2.588 165 S HA 0.654 5.124 4.470 0.001 0.000 0.245 165 S C 0.731 175.447 174.600 0.193 0.000 1.021 165 S CA 0.283 58.630 58.200 0.244 0.000 1.006 165 S CB -0.069 63.206 63.200 0.124 0.000 0.830 165 S HN 1.621 nan 8.310 nan 0.000 0.468 166 A N 1.146 124.071 122.820 0.174 0.000 5.553 166 A HA 0.138 4.458 4.320 0.001 0.000 0.268 166 A C 1.386 179.051 177.584 0.134 0.000 2.171 166 A CA 0.410 52.478 52.037 0.052 0.000 0.714 166 A CB -1.867 17.051 19.000 -0.136 0.000 1.097 166 A HN 1.770 nan 8.150 nan 0.000 0.349 167 G N -1.840 107.001 108.800 0.067 0.000 2.166 167 G HA2 0.334 4.295 3.960 0.001 0.000 0.260 167 G HA3 0.334 4.295 3.960 0.001 0.000 0.260 167 G C 1.411 176.380 174.900 0.115 0.000 0.986 167 G CA 1.106 46.250 45.100 0.073 0.000 0.683 167 G HN 3.182 nan 8.290 nan 0.000 0.527 168 G N -2.125 106.805 108.800 0.216 0.000 2.175 168 G HA2 0.189 4.149 3.960 0.001 0.000 0.244 168 G HA3 0.189 4.149 3.960 0.001 0.000 0.244 168 G C 0.559 175.673 174.900 0.356 0.000 0.982 168 G CA 1.390 46.676 45.100 0.309 0.000 0.641 168 G HN 2.568 nan 8.290 nan 0.000 0.527 169 S N -0.614 115.236 115.700 0.249 0.000 2.618 169 S HA 0.932 5.402 4.470 0.001 0.000 0.277 169 S C -0.710 173.799 174.600 -0.151 0.000 1.138 169 S CA -0.277 57.868 58.200 -0.092 0.000 0.844 169 S CB 2.677 65.805 63.200 -0.121 0.000 1.127 169 S HN 1.750 nan 8.310 nan 0.000 0.474 170 F N -1.245 118.437 119.950 -0.446 0.000 2.645 170 F HA 0.879 5.406 4.527 0.001 0.000 0.310 170 F C -0.587 175.026 175.800 -0.311 0.000 1.102 170 F CA -0.651 57.023 58.000 -0.543 0.000 0.952 170 F CB 1.251 39.683 39.000 -0.946 0.000 1.326 170 F HN 0.841 nan 8.300 nan 0.000 0.456 171 T N -0.421 114.058 114.554 -0.125 0.000 2.932 171 T HA 0.864 5.215 4.350 0.001 0.000 0.289 171 T C -1.358 173.429 174.700 0.146 0.000 1.039 171 T CA -0.850 61.254 62.100 0.008 0.000 1.024 171 T CB 1.746 70.596 68.868 -0.030 0.000 1.090 171 T HN 0.809 nan 8.240 nan 0.000 0.496 172 V N 2.119 122.200 119.914 0.280 0.000 2.808 172 V HA 0.810 4.931 4.120 0.001 0.000 0.308 172 V C -0.412 175.857 176.094 0.292 0.000 1.099 172 V CA -1.025 61.466 62.300 0.320 0.000 0.920 172 V CB 1.900 33.936 31.823 0.354 0.000 1.014 172 V HN 1.239 nan 8.190 nan 0.000 0.425 173 R N 0.947 121.639 120.500 0.321 0.000 2.734 173 R HA 0.677 5.017 4.340 0.001 0.000 0.271 173 R C -0.574 175.921 176.300 0.325 0.000 1.021 173 R CA -0.654 55.617 56.100 0.284 0.000 0.893 173 R CB 1.733 32.127 30.300 0.156 0.000 1.244 173 R HN 0.648 nan 8.270 nan 0.000 0.464 174 T N -1.315 113.326 114.554 0.144 0.000 2.898 174 T HA 0.181 4.531 4.350 0.001 0.000 0.301 174 T C -0.323 174.332 174.700 -0.075 0.000 1.049 174 T CA -0.302 61.691 62.100 -0.180 0.000 1.095 174 T CB 0.895 69.640 68.868 -0.204 0.000 0.976 174 T HN 0.610 nan 8.240 nan 0.000 0.539 175 D N 0.545 120.868 120.400 -0.128 0.000 2.505 175 D HA 0.400 5.040 4.640 0.001 0.000 0.250 175 D C 0.870 177.138 176.300 -0.052 0.000 1.164 175 D CA -0.547 53.431 54.000 -0.036 0.000 0.870 175 D CB 1.296 42.104 40.800 0.014 0.000 1.160 175 D HN 0.698 nan 8.370 nan 0.000 0.549 176 T N -0.363 114.173 114.554 -0.030 0.000 2.975 176 T HA 0.226 4.576 4.350 0.001 0.000 0.257 176 T C 1.943 176.639 174.700 -0.006 0.000 1.003 176 T CA 0.318 62.402 62.100 -0.026 0.000 0.932 176 T CB 0.381 69.232 68.868 -0.028 0.000 1.087 176 T HN 0.284 nan 8.240 nan 0.000 0.512 177 G N 2.975 111.778 108.800 0.005 0.000 2.529 177 G HA2 -0.164 3.797 3.960 0.001 0.000 0.219 177 G HA3 -0.164 3.797 3.960 0.001 0.000 0.219 177 G C 0.520 175.429 174.900 0.015 0.000 1.177 177 G CA 1.067 46.175 45.100 0.014 0.000 0.773 177 G HN 0.814 nan 8.290 nan 0.000 0.573 178 E N 0.295 120.505 120.200 0.017 0.000 2.432 178 E HA 0.407 4.758 4.350 0.001 0.000 0.272 178 E C -3.147 173.463 176.600 0.017 0.000 0.937 178 E CA -2.154 54.257 56.400 0.019 0.000 0.812 178 E CB 1.902 31.619 29.700 0.027 0.000 1.377 178 E HN 0.030 nan 8.360 nan 0.000 0.399 179 P HA -0.011 nan 4.420 nan 0.000 0.266 179 P C 0.065 177.374 177.300 0.014 0.000 1.195 179 P CA 0.123 63.227 63.100 0.007 0.000 0.768 179 P CB 0.397 32.098 31.700 0.003 0.000 0.838 180 M N 0.428 120.035 119.600 0.012 0.000 2.785 180 M HA 0.390 4.871 4.480 0.001 0.000 0.374 180 M C 1.021 177.324 176.300 0.006 0.000 1.221 180 M CA 0.019 55.328 55.300 0.015 0.000 0.912 180 M CB 0.114 32.723 32.600 0.016 0.000 1.355 180 M HN 0.483 nan 8.290 nan 0.000 0.513 181 G N 2.530 111.332 108.800 0.002 0.000 5.186 181 G HA2 -0.359 3.601 3.960 0.001 0.000 0.291 181 G HA3 -0.359 3.601 3.960 0.001 0.000 0.291 181 G C 0.235 175.121 174.900 -0.023 0.000 1.394 181 G CA 0.992 46.087 45.100 -0.008 0.000 1.121 181 G HN 0.761 nan 8.290 nan 0.000 0.802 182 R N -0.253 120.225 120.500 -0.036 0.000 2.736 182 R HA 0.544 4.885 4.340 0.001 0.000 0.250 182 R C -0.063 176.194 176.300 -0.072 0.000 1.098 182 R CA 0.698 56.763 56.100 -0.059 0.000 0.978 182 R CB 0.622 30.867 30.300 -0.091 0.000 1.263 182 R HN 2.326 nan 8.270 nan 0.000 0.460 183 G N 0.905 109.665 108.800 -0.066 0.000 2.302 183 G HA2 0.080 4.041 3.960 0.001 0.000 0.276 183 G HA3 0.080 4.041 3.960 0.001 0.000 0.276 183 G C -1.563 173.308 174.900 -0.047 0.000 1.316 183 G CA -0.392 44.662 45.100 -0.076 0.000 0.988 183 G HN 0.576 nan 8.290 nan 0.000 0.479 184 T N 0.234 114.755 114.554 -0.056 0.000 2.912 184 T HA 0.639 4.990 4.350 0.001 0.000 0.299 184 T C -0.720 173.961 174.700 -0.032 0.000 1.052 184 T CA -0.577 61.498 62.100 -0.042 0.000 0.996 184 T CB 2.038 70.865 68.868 -0.069 0.000 1.070 184 T HN 0.708 nan 8.240 nan 0.000 0.465 185 K N 2.434 122.829 120.400 -0.009 0.000 2.450 185 K HA 0.640 4.960 4.320 0.001 0.000 0.257 185 K C -1.400 175.213 176.600 0.022 0.000 0.953 185 K CA -0.612 55.673 56.287 -0.003 0.000 0.844 185 K CB 1.083 33.586 32.500 0.005 0.000 1.103 185 K HN 0.362 nan 8.250 nan 0.000 0.429 186 V N 6.752 126.675 119.914 0.015 0.000 2.318 186 V HA 0.339 4.460 4.120 0.001 0.000 0.271 186 V C -0.078 176.019 176.094 0.004 0.000 1.030 186 V CA -0.657 61.674 62.300 0.052 0.000 0.844 186 V CB 0.849 32.713 31.823 0.069 0.000 1.015 186 V HN 0.706 nan 8.190 nan 0.000 0.460 187 I N 6.372 126.947 120.570 0.008 0.000 2.304 187 I HA 0.341 4.511 4.170 0.001 0.000 0.291 187 I C -0.304 175.702 176.117 -0.184 0.000 1.018 187 I CA -0.234 61.002 61.300 -0.106 0.000 1.260 187 I CB 1.003 38.932 38.000 -0.118 0.000 1.390 187 I HN 0.365 nan 8.210 nan 0.000 0.475 188 L N 6.471 127.561 121.223 -0.222 0.000 2.255 188 L HA 0.328 4.668 4.340 0.001 0.000 0.289 188 L C 0.038 176.747 176.870 -0.268 0.000 1.046 188 L CA -0.552 54.152 54.840 -0.227 0.000 0.816 188 L CB 0.158 42.087 42.059 -0.216 0.000 1.197 188 L HN 0.515 nan 8.230 nan 0.000 0.427 189 H N 5.503 124.538 119.070 -0.058 0.000 2.969 189 H HA 0.261 4.817 4.556 0.001 0.000 0.269 189 H C 0.046 175.343 175.328 -0.053 0.000 1.223 189 H CA -0.401 55.630 56.048 -0.028 0.000 1.400 189 H CB 0.501 30.265 29.762 0.003 0.000 1.500 189 H HN 0.452 nan 8.280 nan 0.000 0.486 190 L N 2.666 123.892 121.223 0.005 0.000 2.483 190 L HA 0.028 4.369 4.340 0.001 0.000 0.276 190 L C 0.990 177.870 176.870 0.016 0.000 1.213 190 L CA 0.155 54.981 54.840 -0.023 0.000 0.843 190 L CB 0.473 42.522 42.059 -0.015 0.000 1.107 190 L HN 0.354 nan 8.230 nan 0.000 0.487 191 K N 1.515 121.917 120.400 0.003 0.000 2.319 191 K HA -0.030 4.291 4.320 0.001 0.000 0.265 191 K C 0.999 177.616 176.600 0.029 0.000 1.000 191 K CA -0.185 56.116 56.287 0.024 0.000 0.943 191 K CB 0.690 33.203 32.500 0.022 0.000 0.950 191 K HN 0.570 nan 8.250 nan 0.000 0.485 192 E N 1.739 121.958 120.200 0.031 0.000 2.171 192 E HA -0.256 4.095 4.350 0.001 0.000 0.197 192 E C 0.672 177.286 176.600 0.023 0.000 0.997 192 E CA 1.832 58.248 56.400 0.027 0.000 0.810 192 E CB 0.132 29.848 29.700 0.026 0.000 0.738 192 E HN 0.642 nan 8.360 nan 0.000 0.467 193 D N -0.610 119.806 120.400 0.027 0.000 2.358 193 D HA -0.058 4.583 4.640 0.001 0.000 0.224 193 D C 0.438 176.752 176.300 0.024 0.000 1.123 193 D CA 0.080 54.094 54.000 0.023 0.000 0.833 193 D CB 0.304 41.122 40.800 0.030 0.000 0.946 193 D HN 0.115 nan 8.370 nan 0.000 0.505 194 Q N 0.192 120.015 119.800 0.038 0.000 2.141 194 Q HA 0.086 4.426 4.340 0.001 0.000 0.248 194 Q C 1.093 177.133 176.000 0.067 0.000 0.834 194 Q CA 0.171 56.025 55.803 0.085 0.000 1.096 194 Q CB 0.672 29.493 28.738 0.138 0.000 1.189 194 Q HN 0.427 nan 8.270 nan 0.000 0.471 195 T N -2.452 112.104 114.554 0.003 0.000 3.163 195 T HA -0.115 4.235 4.350 0.001 0.000 0.260 195 T C 1.445 176.108 174.700 -0.061 0.000 1.156 195 T CA 0.944 63.043 62.100 -0.002 0.000 1.072 195 T CB -0.006 68.862 68.868 -0.001 0.000 0.937 195 T HN 0.500 nan 8.240 nan 0.000 0.528 196 E N 0.261 120.343 120.200 -0.197 0.000 2.204 196 E HA -0.202 4.149 4.350 0.001 0.000 0.195 196 E C 0.834 177.249 176.600 -0.309 0.000 0.990 196 E CA 0.856 57.076 56.400 -0.301 0.000 0.821 196 E CB -0.711 28.715 29.700 -0.457 0.000 0.750 196 E HN 0.646 nan 8.360 nan 0.000 0.477 197 Y N 0.715 121.052 120.300 0.061 0.000 2.519 197 Y HA 0.176 4.727 4.550 0.001 0.000 0.311 197 Y C 1.453 177.401 175.900 0.079 0.000 1.207 197 Y CA 0.332 58.498 58.100 0.109 0.000 1.289 197 Y CB 0.086 38.659 38.460 0.189 0.000 1.059 197 Y HN 0.071 nan 8.280 nan 0.000 0.507 198 L N -0.926 120.364 121.223 0.111 0.000 2.731 198 L HA 0.157 4.497 4.340 0.001 0.000 0.240 198 L C 0.388 177.289 176.870 0.052 0.000 1.120 198 L CA 0.040 54.928 54.840 0.080 0.000 0.913 198 L CB 0.280 42.370 42.059 0.053 0.000 1.213 198 L HN -0.064 nan 8.230 nan 0.000 0.515 199 E N 1.171 121.389 120.200 0.029 0.000 2.259 199 E HA -0.032 4.318 4.350 0.001 0.000 0.281 199 E C 0.572 177.190 176.600 0.030 0.000 1.037 199 E CA 0.095 56.504 56.400 0.015 0.000 0.854 199 E CB 1.730 31.421 29.700 -0.016 0.000 1.051 199 E HN 0.169 nan 8.360 nan 0.000 0.409 200 E N 3.936 124.154 120.200 0.030 0.000 2.070 200 E HA -0.255 4.095 4.350 0.001 0.000 0.197 200 E C 1.415 178.031 176.600 0.026 0.000 1.004 200 E CA 1.381 57.801 56.400 0.034 0.000 0.805 200 E CB 0.225 29.942 29.700 0.030 0.000 0.744 200 E HN 0.355 nan 8.360 nan 0.000 0.451 201 R N -0.213 120.296 120.500 0.015 0.000 2.096 201 R HA -0.147 4.194 4.340 0.001 0.000 0.235 201 R C 2.532 178.839 176.300 0.012 0.000 1.127 201 R CA 1.423 57.528 56.100 0.008 0.000 0.968 201 R CB -0.246 30.054 30.300 -0.000 0.000 0.861 201 R HN 0.017 nan 8.270 nan 0.000 0.440 202 R N 1.320 121.828 120.500 0.014 0.000 2.066 202 R HA -0.023 4.318 4.340 0.001 0.000 0.232 202 R C 1.970 178.312 176.300 0.070 0.000 1.131 202 R CA 1.405 57.520 56.100 0.025 0.000 0.955 202 R CB -0.457 29.834 30.300 -0.014 0.000 0.851 202 R HN 0.173 nan 8.270 nan 0.000 0.432 203 I N 0.511 121.128 120.570 0.078 0.000 2.226 203 I HA -0.280 3.891 4.170 0.001 0.000 0.245 203 I C 2.074 178.216 176.117 0.041 0.000 1.100 203 I CA 1.514 62.863 61.300 0.081 0.000 1.374 203 I CB -0.268 37.778 38.000 0.077 0.000 1.057 203 I HN 0.171 nan 8.210 nan 0.000 0.413 204 K N 0.507 120.925 120.400 0.029 0.000 2.057 204 K HA -0.247 4.073 4.320 0.001 0.000 0.207 204 K C 2.074 178.673 176.600 -0.000 0.000 1.049 204 K CA 1.575 57.868 56.287 0.011 0.000 0.931 204 K CB -0.227 32.278 32.500 0.007 0.000 0.714 204 K HN 0.356 nan 8.250 nan 0.000 0.440 205 E N 1.268 121.473 120.200 0.008 0.000 2.077 205 E HA -0.202 4.148 4.350 0.001 0.000 0.193 205 E C 1.965 178.568 176.600 0.004 0.000 0.989 205 E CA 1.132 57.531 56.400 -0.000 0.000 0.800 205 E CB -0.023 29.683 29.700 0.010 0.000 0.746 205 E HN 0.261 nan 8.360 nan 0.000 0.452 206 I N 0.478 121.075 120.570 0.045 0.000 2.252 206 I HA -0.229 3.942 4.170 0.001 0.000 0.245 206 I C 2.421 178.570 176.117 0.053 0.000 1.102 206 I CA 0.569 61.922 61.300 0.089 0.000 1.385 206 I CB -0.127 37.924 38.000 0.085 0.000 1.064 206 I HN 0.058 nan 8.210 nan 0.000 0.414 207 V N 1.096 121.010 119.914 0.001 0.000 2.343 207 V HA -0.298 3.822 4.120 0.001 0.000 0.247 207 V C 2.528 178.585 176.094 -0.061 0.000 1.051 207 V CA 1.935 64.220 62.300 -0.025 0.000 1.036 207 V CB -0.659 31.148 31.823 -0.026 0.000 0.654 207 V HN 0.423 nan 8.190 nan 0.000 0.451 208 K N -0.054 120.302 120.400 -0.073 0.000 2.148 208 K HA -0.180 4.141 4.320 0.001 0.000 0.204 208 K C 2.204 178.702 176.600 -0.171 0.000 1.050 208 K CA 1.354 57.568 56.287 -0.122 0.000 0.942 208 K CB -0.037 32.406 32.500 -0.095 0.000 0.724 208 K HN 0.382 nan 8.250 nan 0.000 0.446 209 K N -0.832 119.467 120.400 -0.169 0.000 2.044 209 K HA -0.097 4.223 4.320 0.001 0.000 0.204 209 K C 1.458 177.812 176.600 -0.409 0.000 1.049 209 K CA 1.478 57.576 56.287 -0.315 0.000 0.945 209 K CB 0.031 32.279 32.500 -0.420 0.000 0.724 209 K HN 0.350 nan 8.250 nan 0.000 0.440 210 H N -1.958 117.066 119.070 -0.077 0.000 2.874 210 H HA 0.219 4.776 4.556 0.001 0.000 0.264 210 H C 0.320 175.607 175.328 -0.067 0.000 1.007 210 H CA 0.040 56.052 56.048 -0.061 0.000 1.207 210 H CB 1.106 30.831 29.762 -0.061 0.000 1.487 210 H HN -0.071 nan 8.280 nan 0.000 0.505 211 S N 0.107 115.806 115.700 -0.000 0.000 2.941 211 S HA 0.008 4.478 4.470 0.001 0.000 0.251 211 S C 1.334 175.871 174.600 -0.105 0.000 1.029 211 S CA -0.281 57.905 58.200 -0.023 0.000 1.062 211 S CB 0.718 63.910 63.200 -0.013 0.000 0.977 211 S HN 0.356 nan 8.310 nan 0.000 0.552 212 Q N 0.361 119.998 119.800 -0.271 0.000 2.364 212 Q HA -0.019 4.322 4.340 0.001 0.000 0.207 212 Q C 0.092 175.813 176.000 -0.465 0.000 0.970 212 Q CA 1.347 56.881 55.803 -0.448 0.000 0.888 212 Q CB -0.040 28.265 28.738 -0.722 0.000 0.951 212 Q HN 0.567 nan 8.270 nan 0.000 0.469 213 F N -0.116 119.830 119.950 -0.006 0.000 2.664 213 F HA 0.236 4.764 4.527 0.001 0.000 0.303 213 F C 0.475 176.265 175.800 -0.018 0.000 1.092 213 F CA -0.626 57.365 58.000 -0.015 0.000 1.305 213 F CB 0.336 39.326 39.000 -0.017 0.000 1.054 213 F HN -0.080 nan 8.300 nan 0.000 0.565 214 I N 0.924 121.563 120.570 0.115 0.000 2.775 214 I HA -0.035 4.136 4.170 0.001 0.000 0.290 214 I C 1.621 177.758 176.117 0.033 0.000 1.203 214 I CA 0.391 61.746 61.300 0.093 0.000 1.433 214 I CB 0.168 38.227 38.000 0.098 0.000 1.354 214 I HN 0.232 nan 8.210 nan 0.000 0.579 215 G N 6.591 115.348 108.800 -0.071 0.000 3.379 215 G HA2 0.136 4.096 3.960 0.001 0.000 0.253 215 G HA3 0.136 4.096 3.960 0.001 0.000 0.253 215 G C -0.257 174.262 174.900 -0.636 0.000 1.262 215 G CA 0.110 45.021 45.100 -0.314 0.000 0.959 215 G HN 0.498 nan 8.290 nan 0.000 0.524 216 Y N -0.533 119.791 120.300 0.039 0.000 2.534 216 Y HA 0.417 4.967 4.550 0.001 0.000 0.345 216 Y C -2.161 173.772 175.900 0.056 0.000 1.031 216 Y CA -2.626 55.502 58.100 0.047 0.000 1.022 216 Y CB 2.115 40.599 38.460 0.041 0.000 1.292 216 Y HN -0.097 nan 8.280 nan 0.000 0.459 217 P HA 0.249 nan 4.420 nan 0.000 0.271 217 P C -0.716 176.677 177.300 0.154 0.000 1.216 217 P CA 0.353 63.542 63.100 0.149 0.000 0.771 217 P CB 1.115 32.892 31.700 0.128 0.000 0.864 218 I N 2.415 123.045 120.570 0.100 0.000 2.382 218 I HA 0.200 4.370 4.170 0.001 0.000 0.285 218 I C 0.129 176.292 176.117 0.077 0.000 1.007 218 I CA -0.305 61.046 61.300 0.085 0.000 1.142 218 I CB 1.635 39.667 38.000 0.054 0.000 1.289 218 I HN 0.154 nan 8.210 nan 0.000 0.453 219 T N 6.973 121.589 114.554 0.104 0.000 2.758 219 T HA 0.368 4.718 4.350 0.001 0.000 0.285 219 T C -0.412 174.412 174.700 0.206 0.000 0.981 219 T CA -0.379 61.807 62.100 0.144 0.000 0.965 219 T CB 1.403 70.380 68.868 0.183 0.000 0.927 219 T HN 0.221 nan 8.240 nan 0.000 0.448 220 L N 5.335 126.661 121.223 0.171 0.000 2.261 220 L HA 0.520 4.860 4.340 0.001 0.000 0.289 220 L C -0.928 176.121 176.870 0.297 0.000 1.059 220 L CA -0.553 54.394 54.840 0.177 0.000 0.816 220 L CB -0.527 41.590 42.059 0.096 0.000 1.191 220 L HN 0.395 nan 8.230 nan 0.000 0.431 221 F N 4.257 124.208 119.950 0.001 0.000 2.459 221 F HA 0.261 4.789 4.527 0.001 0.000 0.346 221 F C 0.620 176.422 175.800 0.004 0.000 1.128 221 F CA -0.185 57.814 58.000 -0.000 0.000 1.268 221 F CB 1.001 40.002 39.000 0.002 0.000 1.161 221 F HN 0.314 nan 8.300 nan 0.000 0.583 222 V N 3.520 123.515 119.914 0.136 0.000 2.617 222 V HA 0.343 4.463 4.120 0.001 0.000 0.298 222 V C 0.079 176.222 176.094 0.082 0.000 1.048 222 V CA -0.536 61.809 62.300 0.075 0.000 0.964 222 V CB 1.267 33.100 31.823 0.017 0.000 1.004 222 V HN 0.832 nan 8.190 nan 0.000 0.466 223 E N 0.000 120.240 120.200 0.066 0.000 2.725 223 E HA 0.000 4.350 4.350 0.001 0.000 0.291 223 E CA 0.000 56.437 56.400 0.061 0.000 0.976 223 E CB 0.000 29.731 29.700 0.052 0.000 0.812 223 E HN 0.000 nan 8.360 nan 0.000 0.440