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 2a8m_1_A DATA FIRST_RESID 41 DATA SEQUENCE GGFVLVHAGA GYHSESKAKE YKHVCKRACQ KAIEKLQAGA LATDAVTAAL DATA SEQUENCE VELEDSPFTN AGMGSNLNLL GEIECDASIM DGKSLNFGAV GALSGIKNPV DATA SEQUENCE SVANRLLCEG QKGKLXXGRI PPCFLVGEGA YRWAVDHGIP SCPXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXSVGAVVV DATA SEQUENCE DHEGNVAAAV SSGGLALKHP GRVGQAALYG CGCWAENTGA HNPYSTAVST DATA SEQUENCE SGCGEHLVRT ILARECSHAL QAEDAHQALL ETMQNKFISS PFLASEDGVL DATA SEQUENCE GGVIVLRSCX XXXXXXXXXX XXXLLVEFLW SHTTESMCVG YMSAQDGKAK DATA SEQUENCE THISRLPPGA VAGQSVAIEG GVCRLE 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 41 G HA2 0.000 nan 3.960 nan 0.000 0.244 41 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 41 G C 0.000 175.004 174.900 0.174 0.000 0.946 41 G CA 0.000 45.186 45.100 0.143 0.000 0.502 42 G N -0.392 108.507 108.800 0.164 0.000 2.352 42 G HA2 0.590 4.551 3.960 0.002 0.000 0.302 42 G HA3 0.590 4.551 3.960 0.002 0.000 0.302 42 G C -1.937 173.105 174.900 0.237 0.000 1.370 42 G CA -0.269 44.936 45.100 0.174 0.000 0.918 42 G HN 1.739 nan 8.290 nan 0.000 0.610 43 F N -0.215 119.771 119.950 0.059 0.000 2.601 43 F HA 0.804 5.332 4.527 0.002 0.000 0.309 43 F C -1.042 174.781 175.800 0.038 0.000 1.089 43 F CA -0.892 57.139 58.000 0.051 0.000 0.940 43 F CB 2.343 41.386 39.000 0.073 0.000 1.273 43 F HN 0.849 nan 8.300 nan 0.000 0.450 44 V N 6.701 126.072 119.914 -0.906 0.000 2.808 44 V HA 0.787 4.908 4.120 0.002 0.000 0.308 44 V C -2.355 173.282 176.094 -0.762 0.000 1.099 44 V CA -0.617 61.348 62.300 -0.557 0.000 0.920 44 V CB 1.900 33.547 31.823 -0.294 0.000 1.014 44 V HN 0.834 nan 8.190 nan 0.000 0.425 45 L N 7.748 128.813 121.223 -0.263 0.000 2.406 45 L HA 0.886 5.227 4.340 0.002 0.000 0.272 45 L C -0.609 176.272 176.870 0.019 0.000 0.980 45 L CA -0.134 54.665 54.840 -0.068 0.000 0.831 45 L CB 1.856 44.036 42.059 0.202 0.000 1.253 45 L HN 0.800 nan 8.230 nan 0.000 0.406 46 V N 1.677 121.595 119.914 0.007 0.000 3.158 46 V HA 0.905 5.026 4.120 0.002 0.000 0.315 46 V C -1.092 175.038 176.094 0.060 0.000 1.148 46 V CA -0.264 62.037 62.300 0.001 0.000 1.042 46 V CB 1.920 33.703 31.823 -0.067 0.000 1.101 46 V HN 1.150 nan 8.190 nan 0.000 0.448 47 H N -0.064 118.995 119.070 -0.018 0.000 3.017 47 H HA 0.962 5.519 4.556 0.002 0.000 0.346 47 H C -0.904 174.394 175.328 -0.050 0.000 1.286 47 H CA -0.302 55.717 56.048 -0.048 0.000 1.120 47 H CB 1.594 31.343 29.762 -0.022 0.000 1.860 47 H HN 1.713 nan 8.280 nan 0.000 0.542 48 A N 0.154 123.057 122.820 0.138 0.000 2.594 48 A HA 0.567 4.888 4.320 0.002 0.000 0.296 48 A C 0.539 177.986 177.584 -0.229 0.000 1.056 48 A CA -0.292 51.755 52.037 0.018 0.000 0.693 48 A CB 0.394 19.409 19.000 0.025 0.000 1.278 48 A HN 2.180 nan 8.150 nan 0.000 0.408 49 G N 0.015 108.649 108.800 -0.276 0.000 2.273 49 G HA2 0.203 4.164 3.960 0.002 0.000 0.280 49 G HA3 0.203 4.164 3.960 0.002 0.000 0.280 49 G C 0.652 175.369 174.900 -0.305 0.000 1.047 49 G CA 0.629 45.413 45.100 -0.528 0.000 0.869 49 G HN 2.375 nan 8.290 nan 0.000 0.502 50 A N -0.022 122.717 122.820 -0.135 0.000 2.797 50 A HA 0.715 5.036 4.320 0.002 0.000 0.296 50 A C 1.270 178.824 177.584 -0.051 0.000 1.580 50 A CA 1.280 53.229 52.037 -0.146 0.000 1.277 50 A CB -0.190 18.704 19.000 -0.177 0.000 1.101 50 A HN 1.922 nan 8.150 nan 0.000 0.562 51 G N 0.419 109.206 108.800 -0.022 0.000 3.206 51 G HA2 0.433 4.394 3.960 0.002 0.000 0.146 51 G HA3 0.433 4.394 3.960 0.002 0.000 0.146 51 G C -1.279 173.827 174.900 0.342 0.000 1.214 51 G CA -0.282 44.916 45.100 0.162 0.000 1.297 51 G HN 0.225 nan 8.290 nan 0.000 0.659 52 Y N 1.192 121.495 120.300 0.005 0.000 2.330 52 Y HA 0.543 5.094 4.550 0.002 0.000 0.336 52 Y C 0.343 176.280 175.900 0.062 0.000 1.036 52 Y CA -1.365 56.760 58.100 0.041 0.000 1.125 52 Y CB 1.027 39.516 38.460 0.047 0.000 1.194 52 Y HN 0.540 nan 8.280 nan 0.000 0.469 53 H N 1.489 120.570 119.070 0.019 0.000 3.107 53 H HA 0.198 4.755 4.556 0.002 0.000 0.301 53 H C -0.429 174.925 175.328 0.043 0.000 0.981 53 H CA 0.419 56.468 56.048 0.002 0.000 1.443 53 H CB 0.490 30.225 29.762 -0.044 0.000 1.479 53 H HN 0.468 nan 8.280 nan 0.000 0.564 54 S N 3.956 119.404 115.700 -0.420 0.000 2.552 54 S HA 0.157 4.628 4.470 0.002 0.000 0.314 54 S C -0.207 174.102 174.600 -0.486 0.000 1.099 54 S CA -0.923 57.080 58.200 -0.327 0.000 1.070 54 S CB 0.911 64.054 63.200 -0.095 0.000 0.998 54 S HN 0.744 nan 8.310 nan 0.000 0.474 55 E N 3.063 123.038 120.200 -0.374 0.000 2.346 55 E HA 0.350 4.701 4.350 0.002 0.000 0.317 55 E C 0.463 176.979 176.600 -0.139 0.000 1.404 55 E CA 0.116 56.377 56.400 -0.231 0.000 1.534 55 E CB -0.323 29.312 29.700 -0.108 0.000 1.309 55 E HN 0.542 nan 8.360 nan 0.000 0.499 56 S N 1.037 116.647 115.700 -0.149 0.000 5.768 56 S HA 0.056 4.527 4.470 0.002 0.000 0.129 56 S C 0.711 175.198 174.600 -0.188 0.000 1.124 56 S CA -0.159 57.959 58.200 -0.136 0.000 1.411 56 S CB -0.305 62.825 63.200 -0.115 0.000 1.995 56 S HN 0.252 nan 8.310 nan 0.000 0.565 57 K N 2.096 122.375 120.400 -0.201 0.000 2.519 57 K HA 0.177 4.498 4.320 0.002 0.000 0.196 57 K C 1.895 178.356 176.600 -0.233 0.000 1.041 57 K CA 0.718 56.795 56.287 -0.350 0.000 0.954 57 K CB -0.206 32.143 32.500 -0.251 0.000 0.774 57 K HN 0.430 nan 8.250 nan 0.000 0.480 58 A N 2.227 125.013 122.820 -0.057 0.000 1.865 58 A HA -0.260 4.061 4.320 0.002 0.000 0.217 58 A C 2.124 179.707 177.584 -0.002 0.000 1.191 58 A CA 1.932 54.002 52.037 0.055 0.000 0.623 58 A CB -0.376 18.645 19.000 0.035 0.000 0.826 58 A HN 0.168 nan 8.150 nan 0.000 0.444 59 K N -0.150 120.202 120.400 -0.081 0.000 2.152 59 K HA -0.157 4.164 4.320 0.002 0.000 0.206 59 K C 1.769 178.311 176.600 -0.097 0.000 1.048 59 K CA 1.723 57.964 56.287 -0.076 0.000 0.933 59 K CB -0.100 32.343 32.500 -0.097 0.000 0.721 59 K HN 0.484 nan 8.250 nan 0.000 0.447 60 E N -0.296 119.752 120.200 -0.254 0.000 2.015 60 E HA -0.164 4.188 4.350 0.002 0.000 0.191 60 E C 2.108 178.641 176.600 -0.111 0.000 0.991 60 E CA 1.334 57.560 56.400 -0.291 0.000 0.802 60 E CB -0.742 28.469 29.700 -0.816 0.000 0.759 60 E HN 0.366 nan 8.360 nan 0.000 0.447 61 Y N 2.119 122.387 120.300 -0.054 0.000 2.139 61 Y HA -0.218 4.333 4.550 0.002 0.000 0.282 61 Y C 2.299 178.188 175.900 -0.019 0.000 1.179 61 Y CA 1.204 59.292 58.100 -0.020 0.000 1.161 61 Y CB -0.446 37.993 38.460 -0.035 0.000 0.970 61 Y HN 0.014 nan 8.280 nan 0.000 0.511 62 K N -0.827 119.654 120.400 0.135 0.000 2.026 62 K HA -0.255 4.066 4.320 0.002 0.000 0.208 62 K C 1.965 178.603 176.600 0.063 0.000 1.048 62 K CA 1.930 58.258 56.287 0.069 0.000 0.929 62 K CB -0.868 31.661 32.500 0.049 0.000 0.713 62 K HN 0.437 nan 8.250 nan 0.000 0.439 63 H N 1.298 120.364 119.070 -0.007 0.000 2.290 63 H HA -0.096 4.461 4.556 0.002 0.000 0.298 63 H C 1.931 177.262 175.328 0.005 0.000 1.087 63 H CA 1.840 57.883 56.048 -0.009 0.000 1.291 63 H CB -0.412 29.342 29.762 -0.013 0.000 1.369 63 H HN -0.013 nan 8.280 nan 0.000 0.492 64 V N -0.504 119.344 119.914 -0.110 0.000 2.515 64 V HA -0.219 3.902 4.120 0.002 0.000 0.250 64 V C 2.437 178.465 176.094 -0.110 0.000 1.058 64 V CA 2.029 64.244 62.300 -0.141 0.000 1.064 64 V CB -0.978 30.859 31.823 0.023 0.000 0.675 64 V HN 0.748 nan 8.190 nan 0.000 0.461 65 C N -0.159 119.110 119.300 -0.052 0.000 2.440 65 C HA -0.065 4.396 4.460 0.002 0.000 0.278 65 C C 2.616 177.545 174.990 -0.102 0.000 1.295 65 C CA 1.502 60.483 59.018 -0.060 0.000 1.738 65 C CB -0.932 26.787 27.740 -0.034 0.000 1.987 65 C HN 0.692 nan 8.230 nan 0.000 0.492 66 K N 1.094 121.425 120.400 -0.115 0.000 2.032 66 K HA -0.200 4.122 4.320 0.002 0.000 0.209 66 K C 2.305 178.823 176.600 -0.136 0.000 1.048 66 K CA 1.638 57.854 56.287 -0.120 0.000 0.927 66 K CB -0.143 32.306 32.500 -0.085 0.000 0.712 66 K HN 0.595 nan 8.250 nan 0.000 0.441 67 R N -0.137 120.251 120.500 -0.187 0.000 2.093 67 R HA 0.080 4.421 4.340 0.002 0.000 0.224 67 R C 2.366 178.595 176.300 -0.118 0.000 1.101 67 R CA 0.952 56.959 56.100 -0.156 0.000 0.979 67 R CB -0.615 29.565 30.300 -0.201 0.000 0.877 67 R HN 0.110 nan 8.270 nan 0.000 0.441 68 A N 1.707 124.456 122.820 -0.118 0.000 1.892 68 A HA -0.217 4.104 4.320 0.002 0.000 0.218 68 A C 2.438 179.966 177.584 -0.094 0.000 1.188 68 A CA 1.793 53.775 52.037 -0.092 0.000 0.631 68 A CB -1.072 17.877 19.000 -0.086 0.000 0.822 68 A HN 0.569 nan 8.150 nan 0.000 0.447 69 C N -1.145 118.089 119.300 -0.110 0.000 2.432 69 C HA -0.137 4.325 4.460 0.002 0.000 0.277 69 C C 2.927 177.852 174.990 -0.108 0.000 1.249 69 C CA 1.182 60.123 59.018 -0.128 0.000 1.725 69 C CB -1.494 26.151 27.740 -0.158 0.000 2.028 69 C HN 0.695 nan 8.230 nan 0.000 0.477 70 Q N 0.672 120.416 119.800 -0.094 0.000 2.020 70 Q HA -0.177 4.165 4.340 0.002 0.000 0.202 70 Q C 2.386 178.352 176.000 -0.055 0.000 0.982 70 Q CA 1.242 57.003 55.803 -0.071 0.000 0.838 70 Q CB -0.204 28.496 28.738 -0.063 0.000 0.899 70 Q HN 0.553 nan 8.270 nan 0.000 0.423 71 K N 0.689 121.056 120.400 -0.055 0.000 2.034 71 K HA -0.210 4.111 4.320 0.002 0.000 0.214 71 K C 2.072 178.650 176.600 -0.037 0.000 1.051 71 K CA 1.499 57.761 56.287 -0.041 0.000 0.931 71 K CB -0.744 31.730 32.500 -0.042 0.000 0.715 71 K HN 0.242 nan 8.250 nan 0.000 0.446 72 A N 2.012 124.803 122.820 -0.048 0.000 1.849 72 A HA -0.204 4.117 4.320 0.002 0.000 0.217 72 A C 2.222 179.787 177.584 -0.032 0.000 1.202 72 A CA 1.796 53.808 52.037 -0.042 0.000 0.629 72 A CB -0.637 18.326 19.000 -0.063 0.000 0.834 72 A HN 0.176 nan 8.150 nan 0.000 0.447 73 I N 0.323 120.866 120.570 -0.045 0.000 2.194 73 I HA -0.285 3.886 4.170 0.002 0.000 0.246 73 I C 2.374 178.485 176.117 -0.009 0.000 1.093 73 I CA 1.919 63.203 61.300 -0.027 0.000 1.355 73 I CB -1.788 36.188 38.000 -0.040 0.000 1.046 73 I HN 0.510 nan 8.210 nan 0.000 0.413 74 E N 0.595 120.787 120.200 -0.015 0.000 2.065 74 E HA -0.261 4.090 4.350 0.002 0.000 0.201 74 E C 2.162 178.764 176.600 0.003 0.000 1.016 74 E CA 1.370 57.766 56.400 -0.006 0.000 0.818 74 E CB -0.129 29.565 29.700 -0.011 0.000 0.749 74 E HN 0.436 nan 8.360 nan 0.000 0.453 75 K N 0.630 121.032 120.400 0.002 0.000 2.026 75 K HA -0.102 4.219 4.320 0.002 0.000 0.208 75 K C 2.332 178.948 176.600 0.026 0.000 1.048 75 K CA 0.800 57.093 56.287 0.011 0.000 0.929 75 K CB -0.477 32.026 32.500 0.006 0.000 0.713 75 K HN 0.211 nan 8.250 nan 0.000 0.439 76 L N 1.287 122.528 121.223 0.029 0.000 2.046 76 L HA -0.240 4.101 4.340 0.002 0.000 0.208 76 L C 2.650 179.563 176.870 0.071 0.000 1.077 76 L CA 1.402 56.275 54.840 0.055 0.000 0.747 76 L CB -0.349 41.742 42.059 0.053 0.000 0.896 76 L HN 0.296 nan 8.230 nan 0.000 0.432 77 Q N -0.380 119.447 119.800 0.046 0.000 2.020 77 Q HA -0.123 4.218 4.340 0.002 0.000 0.198 77 Q C 2.360 178.381 176.000 0.034 0.000 0.974 77 Q CA 1.351 57.177 55.803 0.039 0.000 0.829 77 Q CB -0.335 28.417 28.738 0.023 0.000 0.894 77 Q HN 0.504 nan 8.270 nan 0.000 0.433 78 A N 0.348 123.184 122.820 0.027 0.000 2.194 78 A HA -0.053 4.268 4.320 0.002 0.000 0.220 78 A C 1.706 179.310 177.584 0.033 0.000 1.162 78 A CA 1.572 53.623 52.037 0.023 0.000 0.674 78 A CB -0.735 18.275 19.000 0.017 0.000 0.789 78 A HN 0.616 nan 8.150 nan 0.000 0.470 79 G N -2.827 106.005 108.800 0.054 0.000 2.218 79 G HA2 0.163 4.124 3.960 0.002 0.000 0.216 79 G HA3 0.163 4.124 3.960 0.002 0.000 0.216 79 G C 0.652 175.599 174.900 0.079 0.000 0.994 79 G CA 0.532 45.680 45.100 0.080 0.000 0.637 79 G HN 1.654 nan 8.290 nan 0.000 0.505 80 A N 0.175 123.026 122.820 0.051 0.000 2.532 80 A HA 0.542 4.863 4.320 0.002 0.000 0.248 80 A C 1.017 178.620 177.584 0.032 0.000 1.118 80 A CA 0.800 52.858 52.037 0.036 0.000 0.805 80 A CB 0.051 19.065 19.000 0.024 0.000 1.068 80 A HN 1.000 nan 8.150 nan 0.000 0.518 81 L N -0.963 120.270 121.223 0.017 0.000 2.469 81 L HA 0.391 4.732 4.340 0.002 0.000 0.253 81 L C 1.962 178.833 176.870 0.002 0.000 1.143 81 L CA -0.037 54.804 54.840 0.001 0.000 0.804 81 L CB 0.624 42.683 42.059 0.001 0.000 1.214 81 L HN 0.872 nan 8.230 nan 0.000 0.476 82 A N 0.012 122.829 122.820 -0.006 0.000 1.908 82 A HA -0.193 4.129 4.320 0.002 0.000 0.218 82 A C 2.223 179.812 177.584 0.008 0.000 1.181 82 A CA 2.317 54.358 52.037 0.006 0.000 0.627 82 A CB -1.039 17.965 19.000 0.007 0.000 0.818 82 A HN 0.937 nan 8.150 nan 0.000 0.445 83 T N -2.322 112.234 114.554 0.004 0.000 2.777 83 T HA -0.154 4.197 4.350 0.002 0.000 0.266 83 T C 1.449 176.150 174.700 0.003 0.000 1.040 83 T CA 1.559 63.661 62.100 0.003 0.000 1.141 83 T CB -0.519 68.350 68.868 0.001 0.000 0.868 83 T HN 0.437 nan 8.240 nan 0.000 0.444 84 D N 1.692 122.095 120.400 0.005 0.000 2.144 84 D HA 0.009 4.651 4.640 0.002 0.000 0.199 84 D C 2.485 178.786 176.300 0.002 0.000 0.984 84 D CA 1.337 55.340 54.000 0.005 0.000 0.834 84 D CB -0.327 40.479 40.800 0.009 0.000 0.955 84 D HN 0.602 nan 8.370 nan 0.000 0.465 85 A N 1.144 123.966 122.820 0.003 0.000 1.828 85 A HA -0.152 4.169 4.320 0.002 0.000 0.215 85 A C 2.474 180.052 177.584 -0.010 0.000 1.203 85 A CA 1.353 53.389 52.037 -0.002 0.000 0.614 85 A CB -1.125 17.877 19.000 0.003 0.000 0.844 85 A HN 0.142 nan 8.150 nan 0.000 0.445 86 V N 0.114 120.026 119.914 -0.005 0.000 2.370 86 V HA -0.280 3.842 4.120 0.002 0.000 0.252 86 V C 2.650 178.736 176.094 -0.014 0.000 1.068 86 V CA 3.030 65.325 62.300 -0.008 0.000 1.061 86 V CB -0.972 30.854 31.823 0.006 0.000 0.656 86 V HN 0.711 nan 8.190 nan 0.000 0.455 87 T N 0.275 114.823 114.554 -0.010 0.000 2.684 87 T HA -0.181 4.170 4.350 0.002 0.000 0.267 87 T C 1.983 176.674 174.700 -0.015 0.000 1.036 87 T CA 1.723 63.816 62.100 -0.011 0.000 1.148 87 T CB -0.589 68.276 68.868 -0.005 0.000 0.863 87 T HN 0.685 nan 8.240 nan 0.000 0.436 88 A N 1.441 124.252 122.820 -0.015 0.000 1.940 88 A HA 0.099 4.420 4.320 0.002 0.000 0.219 88 A C 2.642 180.208 177.584 -0.029 0.000 1.176 88 A CA 1.933 53.959 52.037 -0.019 0.000 0.631 88 A CB -1.110 17.880 19.000 -0.017 0.000 0.814 88 A HN 0.521 nan 8.150 nan 0.000 0.446 89 A N -0.516 122.283 122.820 -0.035 0.000 1.877 89 A HA -0.042 4.280 4.320 0.002 0.000 0.216 89 A C 2.025 179.579 177.584 -0.049 0.000 1.186 89 A CA 1.562 53.569 52.037 -0.049 0.000 0.620 89 A CB -0.460 18.506 19.000 -0.056 0.000 0.822 89 A HN 0.397 nan 8.150 nan 0.000 0.443 90 L N -0.258 120.940 121.223 -0.042 0.000 2.217 90 L HA -0.079 4.262 4.340 0.002 0.000 0.211 90 L C 2.506 179.359 176.870 -0.027 0.000 1.107 90 L CA 1.127 55.942 54.840 -0.041 0.000 0.783 90 L CB -0.944 41.095 42.059 -0.034 0.000 0.919 90 L HN 0.258 nan 8.230 nan 0.000 0.442 91 V N -0.267 119.634 119.914 -0.022 0.000 2.427 91 V HA -0.230 3.892 4.120 0.002 0.000 0.248 91 V C 2.525 178.609 176.094 -0.018 0.000 1.051 91 V CA 1.494 63.785 62.300 -0.014 0.000 1.048 91 V CB -0.150 31.666 31.823 -0.011 0.000 0.666 91 V HN 0.345 nan 8.190 nan 0.000 0.456 92 E N 0.210 120.393 120.200 -0.028 0.000 2.072 92 E HA -0.119 4.232 4.350 0.002 0.000 0.190 92 E C 2.058 178.642 176.600 -0.027 0.000 0.982 92 E CA 1.134 57.514 56.400 -0.033 0.000 0.803 92 E CB -0.277 29.392 29.700 -0.051 0.000 0.755 92 E HN 0.531 nan 8.360 nan 0.000 0.453 93 L N 0.535 121.739 121.223 -0.031 0.000 2.046 93 L HA -0.185 4.156 4.340 0.002 0.000 0.208 93 L C 2.318 179.191 176.870 0.005 0.000 1.077 93 L CA 1.633 56.462 54.840 -0.019 0.000 0.747 93 L CB -0.417 41.611 42.059 -0.052 0.000 0.896 93 L HN 0.186 nan 8.230 nan 0.000 0.432 94 E N -0.138 120.061 120.200 -0.002 0.000 2.106 94 E HA -0.204 4.147 4.350 0.002 0.000 0.192 94 E C 1.581 178.186 176.600 0.009 0.000 0.984 94 E CA 1.140 57.545 56.400 0.009 0.000 0.806 94 E CB -0.127 29.577 29.700 0.006 0.000 0.750 94 E HN 0.451 nan 8.360 nan 0.000 0.458 95 D N 0.836 121.237 120.400 0.000 0.000 2.309 95 D HA -0.069 4.572 4.640 0.002 0.000 0.212 95 D C 0.702 176.996 176.300 -0.010 0.000 0.968 95 D CA 0.511 54.507 54.000 -0.006 0.000 0.882 95 D CB -0.180 40.615 40.800 -0.009 0.000 0.918 95 D HN -0.063 nan 8.370 nan 0.000 0.503 96 S N 1.674 117.381 115.700 0.011 0.000 2.481 96 S HA 0.059 4.530 4.470 0.002 0.000 0.282 96 S C -1.407 173.173 174.600 -0.033 0.000 1.243 96 S CA -1.280 56.937 58.200 0.028 0.000 1.078 96 S CB 1.112 64.374 63.200 0.103 0.000 0.916 96 S HN -0.043 nan 8.310 nan 0.000 0.495 97 P HA -0.066 nan 4.420 nan 0.000 0.231 97 P C 0.534 177.634 177.300 -0.334 0.000 1.158 97 P CA 0.936 63.860 63.100 -0.295 0.000 0.763 97 P CB -0.074 31.357 31.700 -0.448 0.000 0.805 98 F N 0.278 120.204 119.950 -0.041 0.000 2.754 98 F HA 0.078 4.606 4.527 0.002 0.000 0.297 98 F C 1.626 177.434 175.800 0.013 0.000 1.122 98 F CA 0.323 58.277 58.000 -0.076 0.000 1.400 98 F CB -0.914 37.946 39.000 -0.233 0.000 1.117 98 F HN -0.136 nan 8.300 nan 0.000 0.587 99 T N -2.088 112.596 114.554 0.217 0.000 2.909 99 T HA 0.118 4.469 4.350 0.002 0.000 0.286 99 T C 0.363 175.151 174.700 0.145 0.000 1.002 99 T CA -0.809 61.434 62.100 0.239 0.000 1.074 99 T CB 1.173 70.156 68.868 0.193 0.000 0.984 99 T HN 0.242 nan 8.240 nan 0.000 0.495 100 N N 1.790 120.577 118.700 0.144 0.000 3.254 100 N HA 0.365 5.106 4.740 0.002 0.000 0.308 100 N C -0.667 174.887 175.510 0.073 0.000 1.281 100 N CA -0.476 52.632 53.050 0.095 0.000 1.212 100 N CB -0.475 38.068 38.487 0.093 0.000 1.478 100 N HN 0.842 nan 8.380 nan 0.000 0.548 101 A N 0.463 123.320 122.820 0.061 0.000 2.513 101 A HA 0.604 4.925 4.320 0.002 0.000 0.296 101 A C 0.526 178.129 177.584 0.033 0.000 1.052 101 A CA -0.054 52.010 52.037 0.045 0.000 0.714 101 A CB 0.990 20.014 19.000 0.040 0.000 1.279 101 A HN 0.577 nan 8.150 nan 0.000 0.397 102 G N 1.509 110.327 108.800 0.029 0.000 2.583 102 G HA2 -0.191 3.770 3.960 0.002 0.000 0.292 102 G HA3 -0.191 3.770 3.960 0.002 0.000 0.292 102 G C 0.467 175.376 174.900 0.014 0.000 1.203 102 G CA 0.490 45.604 45.100 0.022 0.000 0.987 102 G HN 1.397 nan 8.290 nan 0.000 0.554 103 M N 2.180 121.782 119.600 0.003 0.000 2.435 103 M HA 0.379 4.861 4.480 0.002 0.000 0.338 103 M C 1.382 177.668 176.300 -0.024 0.000 1.628 103 M CA 1.607 56.899 55.300 -0.014 0.000 1.215 103 M CB -0.090 32.495 32.600 -0.025 0.000 1.905 103 M HN 2.087 nan 8.290 nan 0.000 0.457 104 G N 1.617 110.405 108.800 -0.020 0.000 2.227 104 G HA2 -0.160 3.801 3.960 0.002 0.000 0.168 104 G HA3 -0.160 3.801 3.960 0.002 0.000 0.168 104 G C 0.061 174.967 174.900 0.011 0.000 1.006 104 G CA -0.467 44.620 45.100 -0.021 0.000 0.684 104 G HN 0.586 nan 8.290 nan 0.000 0.489 105 S N 1.379 117.090 115.700 0.018 0.000 2.566 105 S HA 0.341 4.812 4.470 0.002 0.000 0.280 105 S C 0.878 175.493 174.600 0.024 0.000 1.343 105 S CA -0.291 57.927 58.200 0.030 0.000 1.036 105 S CB 0.506 63.724 63.200 0.029 0.000 0.866 105 S HN 0.475 nan 8.310 nan 0.000 0.526 106 N N 0.595 119.314 118.700 0.031 0.000 2.260 106 N HA 0.215 4.956 4.740 0.002 0.000 0.230 106 N C -0.765 174.755 175.510 0.016 0.000 1.323 106 N CA -0.108 52.957 53.050 0.024 0.000 0.897 106 N CB -0.082 38.421 38.487 0.027 0.000 1.146 106 N HN 0.237 nan 8.380 nan 0.000 0.460 107 L N 1.360 122.589 121.223 0.010 0.000 2.329 107 L HA 0.311 4.653 4.340 0.002 0.000 0.279 107 L C 0.584 177.456 176.870 0.002 0.000 1.014 107 L CA -0.921 53.921 54.840 0.003 0.000 0.814 107 L CB 0.803 42.860 42.059 -0.003 0.000 1.257 107 L HN 0.571 nan 8.230 nan 0.000 0.424 108 N N 1.766 120.465 118.700 -0.001 0.000 2.255 108 N HA -0.011 4.730 4.740 0.002 0.000 0.253 108 N C 0.956 176.453 175.510 -0.021 0.000 1.313 108 N CA -0.381 52.665 53.050 -0.005 0.000 0.912 108 N CB 0.131 38.612 38.487 -0.009 0.000 1.145 108 N HN 0.519 nan 8.380 nan 0.000 0.511 109 L N -1.016 120.185 121.223 -0.037 0.000 2.129 109 L HA 0.007 4.348 4.340 0.002 0.000 0.212 109 L C 1.320 178.157 176.870 -0.055 0.000 1.087 109 L CA 1.630 56.441 54.840 -0.050 0.000 0.757 109 L CB -0.448 41.561 42.059 -0.083 0.000 0.896 109 L HN 0.609 nan 8.230 nan 0.000 0.434 110 L N -0.821 120.363 121.223 -0.065 0.000 2.783 110 L HA 0.307 4.649 4.340 0.002 0.000 0.236 110 L C 1.576 178.424 176.870 -0.038 0.000 1.225 110 L CA 0.324 55.130 54.840 -0.056 0.000 1.026 110 L CB -0.855 41.163 42.059 -0.068 0.000 1.314 110 L HN 0.419 nan 8.230 nan 0.000 0.489 111 G N -0.473 108.310 108.800 -0.029 0.000 2.216 111 G HA2 -0.288 3.673 3.960 0.002 0.000 0.269 111 G HA3 -0.288 3.673 3.960 0.002 0.000 0.269 111 G C 0.454 175.341 174.900 -0.021 0.000 0.981 111 G CA 0.413 45.500 45.100 -0.022 0.000 0.658 111 G HN 0.454 nan 8.290 nan 0.000 0.539 112 E N -0.340 119.845 120.200 -0.025 0.000 2.374 112 E HA 0.503 4.855 4.350 0.002 0.000 0.260 112 E C 0.517 177.109 176.600 -0.013 0.000 1.101 112 E CA -0.380 56.006 56.400 -0.023 0.000 0.907 112 E CB 1.165 30.847 29.700 -0.030 0.000 1.014 112 E HN 0.370 nan 8.360 nan 0.000 0.427 113 I N 1.649 122.213 120.570 -0.010 0.000 2.392 113 I HA 0.156 4.328 4.170 0.002 0.000 0.295 113 I C 0.042 176.165 176.117 0.010 0.000 0.985 113 I CA -0.201 61.100 61.300 0.002 0.000 1.221 113 I CB 0.971 38.973 38.000 0.003 0.000 1.366 113 I HN 0.254 nan 8.210 nan 0.000 0.467 114 E N 5.675 125.889 120.200 0.023 0.000 2.274 114 E HA 0.390 4.741 4.350 0.002 0.000 0.269 114 E C -1.645 174.984 176.600 0.048 0.000 0.891 114 E CA -0.663 55.758 56.400 0.036 0.000 0.784 114 E CB 2.042 31.766 29.700 0.040 0.000 1.225 114 E HN 0.454 nan 8.360 nan 0.000 0.412 115 C N 1.860 121.193 119.300 0.056 0.000 2.391 115 C HA 0.537 4.998 4.460 0.002 0.000 0.339 115 C C -0.192 174.846 174.990 0.079 0.000 1.205 115 C CA -0.765 58.291 59.018 0.062 0.000 1.937 115 C CB 0.770 28.543 27.740 0.056 0.000 2.341 115 C HN 0.690 nan 8.230 nan 0.000 0.516 116 D N 0.694 121.142 120.400 0.080 0.000 2.342 116 D HA 0.777 5.419 4.640 0.002 0.000 0.243 116 D C -0.521 175.824 176.300 0.075 0.000 1.019 116 D CA 0.221 54.280 54.000 0.098 0.000 0.864 116 D CB 2.084 42.945 40.800 0.101 0.000 1.315 116 D HN 0.884 nan 8.370 nan 0.000 0.468 117 A N 0.756 123.617 122.820 0.069 0.000 2.599 117 A HA 0.664 4.985 4.320 0.002 0.000 0.294 117 A C -1.104 176.469 177.584 -0.020 0.000 1.055 117 A CA -0.626 51.428 52.037 0.030 0.000 0.683 117 A CB 1.358 20.369 19.000 0.018 0.000 1.278 117 A HN 0.582 nan 8.150 nan 0.000 0.412 118 S N 0.335 116.003 115.700 -0.054 0.000 2.596 118 S HA 0.869 5.340 4.470 0.002 0.000 0.270 118 S C -0.966 173.544 174.600 -0.150 0.000 1.155 118 S CA -0.375 57.700 58.200 -0.208 0.000 0.827 118 S CB 1.402 64.530 63.200 -0.119 0.000 1.130 118 S HN 2.161 nan 8.310 nan 0.000 0.467 119 I N 0.923 121.321 120.570 -0.286 0.000 2.841 119 I HA 0.696 4.867 4.170 0.002 0.000 0.298 119 I C -1.999 174.078 176.117 -0.066 0.000 1.304 119 I CA -1.048 60.185 61.300 -0.110 0.000 1.019 119 I CB 2.133 40.075 38.000 -0.098 0.000 1.282 119 I HN 0.994 nan 8.210 nan 0.000 0.432 120 M N 5.720 125.347 119.600 0.046 0.000 2.324 120 M HA 0.385 4.866 4.480 0.002 0.000 0.288 120 M C -2.213 174.087 176.300 0.000 0.000 1.097 120 M CA -0.497 54.849 55.300 0.076 0.000 0.928 120 M CB 1.794 34.457 32.600 0.104 0.000 1.648 120 M HN 0.621 nan 8.290 nan 0.000 0.460 121 D N 2.601 122.995 120.400 -0.011 0.000 2.280 121 D HA 0.453 5.095 4.640 0.002 0.000 0.236 121 D C 1.060 177.334 176.300 -0.043 0.000 1.082 121 D CA 0.082 54.071 54.000 -0.019 0.000 0.834 121 D CB 1.714 42.509 40.800 -0.008 0.000 1.100 121 D HN 0.721 nan 8.370 nan 0.000 0.486 122 G N 3.848 112.626 108.800 -0.037 0.000 2.443 122 G HA2 -0.259 3.702 3.960 0.002 0.000 0.219 122 G HA3 -0.259 3.702 3.960 0.002 0.000 0.219 122 G C 1.306 176.196 174.900 -0.017 0.000 1.131 122 G CA 0.593 45.670 45.100 -0.038 0.000 0.775 122 G HN 0.527 nan 8.290 nan 0.000 0.547 123 K N 0.881 121.275 120.400 -0.010 0.000 1.991 123 K HA -0.090 4.231 4.320 0.002 0.000 0.207 123 K C 2.789 179.387 176.600 -0.002 0.000 1.045 123 K CA 1.750 58.035 56.287 -0.004 0.000 0.937 123 K CB -0.237 32.259 32.500 -0.006 0.000 0.720 123 K HN 0.374 nan 8.250 nan 0.000 0.438 124 S N 0.216 115.913 115.700 -0.004 0.000 2.470 124 S HA 0.030 4.501 4.470 0.002 0.000 0.225 124 S C 1.083 175.679 174.600 -0.005 0.000 1.006 124 S CA 0.565 58.765 58.200 -0.000 0.000 0.934 124 S CB -0.238 62.965 63.200 0.004 0.000 0.778 124 S HN 0.473 nan 8.310 nan 0.000 0.517 125 L N 0.101 121.309 121.223 -0.024 0.000 4.351 125 L HA -0.147 4.194 4.340 0.002 0.000 0.410 125 L C -0.285 176.572 176.870 -0.022 0.000 1.150 125 L CA 0.025 54.833 54.840 -0.053 0.000 0.961 125 L CB -2.320 39.716 42.059 -0.038 0.000 2.130 125 L HN 0.388 nan 8.230 nan 0.000 0.787 126 N N 0.150 118.855 118.700 0.008 0.000 2.493 126 N HA 0.608 5.349 4.740 0.002 0.000 0.275 126 N C -0.752 174.837 175.510 0.132 0.000 1.186 126 N CA 0.026 53.105 53.050 0.048 0.000 0.978 126 N CB 1.320 39.823 38.487 0.027 0.000 1.184 126 N HN 0.128 nan 8.380 nan 0.000 0.487 127 F N -0.494 119.428 119.950 -0.047 0.000 2.569 127 F HA 0.604 5.132 4.527 0.002 0.000 0.312 127 F C -0.235 175.549 175.800 -0.028 0.000 1.109 127 F CA -0.602 57.389 58.000 -0.014 0.000 0.919 127 F CB 1.609 40.648 39.000 0.065 0.000 1.211 127 F HN 0.372 nan 8.300 nan 0.000 0.446 128 G N 3.076 111.439 108.800 -0.728 0.000 2.566 128 G HA2 0.805 4.766 3.960 0.002 0.000 0.311 128 G HA3 0.805 4.766 3.960 0.002 0.000 0.311 128 G C -2.054 172.353 174.900 -0.822 0.000 1.322 128 G CA -0.562 44.189 45.100 -0.582 0.000 0.969 128 G HN 1.146 nan 8.290 nan 0.000 0.490 129 A N 0.700 123.242 122.820 -0.464 0.000 2.566 129 A HA 0.831 5.152 4.320 0.002 0.000 0.297 129 A C -0.715 176.971 177.584 0.169 0.000 1.059 129 A CA -0.354 51.545 52.037 -0.230 0.000 0.691 129 A CB 1.587 20.401 19.000 -0.309 0.000 1.282 129 A HN 2.115 nan 8.150 nan 0.000 0.401 130 V N -0.858 119.158 119.914 0.170 0.000 2.823 130 V HA 1.032 5.153 4.120 0.002 0.000 0.312 130 V C 0.103 176.380 176.094 0.305 0.000 1.072 130 V CA -0.119 62.303 62.300 0.203 0.000 0.937 130 V CB 1.557 33.421 31.823 0.068 0.000 1.013 130 V HN 1.875 nan 8.190 nan 0.000 0.430 131 G N 0.947 109.905 108.800 0.264 0.000 2.638 131 G HA2 0.745 4.706 3.960 0.002 0.000 0.302 131 G HA3 0.745 4.706 3.960 0.002 0.000 0.302 131 G C 0.216 175.184 174.900 0.113 0.000 1.365 131 G CA -0.197 45.054 45.100 0.252 0.000 0.987 131 G HN 2.328 nan 8.290 nan 0.000 0.495 132 A N -0.031 122.852 122.820 0.104 0.000 2.687 132 A HA -0.145 4.177 4.320 0.002 0.000 0.299 132 A C 0.189 177.808 177.584 0.057 0.000 1.497 132 A CA 1.008 53.086 52.037 0.070 0.000 0.751 132 A CB -1.860 17.175 19.000 0.058 0.000 1.048 132 A HN 1.930 nan 8.150 nan 0.000 0.464 133 L N 1.014 122.279 121.223 0.070 0.000 2.292 133 L HA 0.745 5.086 4.340 0.002 0.000 0.284 133 L C 0.372 177.286 176.870 0.072 0.000 1.065 133 L CA 0.980 55.870 54.840 0.083 0.000 0.806 133 L CB 1.628 43.745 42.059 0.096 0.000 1.175 133 L HN 0.899 nan 8.230 nan 0.000 0.431 134 S N 2.200 117.942 115.700 0.070 0.000 2.540 134 S HA 0.813 5.284 4.470 0.002 0.000 0.275 134 S C 0.287 174.907 174.600 0.034 0.000 1.123 134 S CA -0.216 58.001 58.200 0.028 0.000 0.907 134 S CB 1.643 64.826 63.200 -0.029 0.000 1.081 134 S HN 1.444 nan 8.310 nan 0.000 0.476 135 G N 0.734 109.562 108.800 0.047 0.000 2.176 135 G HA2 -0.150 3.811 3.960 0.002 0.000 0.232 135 G HA3 -0.150 3.811 3.960 0.002 0.000 0.232 135 G C -0.254 174.781 174.900 0.226 0.000 0.986 135 G CA -0.030 45.132 45.100 0.103 0.000 0.643 135 G HN 0.717 nan 8.290 nan 0.000 0.522 136 I N 0.690 121.363 120.570 0.171 0.000 2.433 136 I HA 0.355 4.526 4.170 0.002 0.000 0.292 136 I C 1.203 177.365 176.117 0.075 0.000 1.001 136 I CA -0.753 60.623 61.300 0.128 0.000 1.119 136 I CB 1.497 39.571 38.000 0.123 0.000 1.289 136 I HN 0.136 nan 8.210 nan 0.000 0.438 137 K N 4.814 125.246 120.400 0.054 0.000 2.057 137 K HA -0.042 4.280 4.320 0.002 0.000 0.206 137 K C 0.066 176.683 176.600 0.028 0.000 1.050 137 K CA 1.466 57.773 56.287 0.033 0.000 0.935 137 K CB 0.218 32.731 32.500 0.023 0.000 0.715 137 K HN 0.601 nan 8.250 nan 0.000 0.439 138 N N 0.676 119.395 118.700 0.031 0.000 2.851 138 N HA 0.165 4.906 4.740 0.002 0.000 0.248 138 N C -2.430 173.100 175.510 0.033 0.000 1.221 138 N CA -1.400 51.665 53.050 0.025 0.000 0.847 138 N CB 1.883 40.380 38.487 0.016 0.000 1.150 138 N HN -0.045 nan 8.380 nan 0.000 0.507 139 P HA -0.244 nan 4.420 nan 0.000 0.217 139 P C 1.543 178.860 177.300 0.029 0.000 1.151 139 P CA 0.726 63.852 63.100 0.044 0.000 0.849 139 P CB 0.427 32.155 31.700 0.047 0.000 0.787 140 V N -0.895 119.029 119.914 0.016 0.000 2.594 140 V HA -0.223 3.899 4.120 0.002 0.000 0.253 140 V C 2.364 178.460 176.094 0.004 0.000 1.069 140 V CA 2.367 64.667 62.300 -0.000 0.000 1.082 140 V CB -1.153 30.666 31.823 -0.007 0.000 0.680 140 V HN 0.130 nan 8.190 nan 0.000 0.469 141 S N -0.832 114.879 115.700 0.018 0.000 2.399 141 S HA -0.131 4.341 4.470 0.002 0.000 0.231 141 S C 1.777 176.408 174.600 0.053 0.000 1.022 141 S CA 1.655 59.872 58.200 0.027 0.000 0.983 141 S CB -0.101 63.115 63.200 0.027 0.000 0.803 141 S HN 0.533 nan 8.310 nan 0.000 0.480 142 V N 1.478 121.430 119.914 0.064 0.000 2.667 142 V HA -0.017 4.104 4.120 0.002 0.000 0.252 142 V C 2.548 178.678 176.094 0.060 0.000 1.065 142 V CA 1.437 63.807 62.300 0.116 0.000 1.083 142 V CB -1.030 30.859 31.823 0.109 0.000 0.692 142 V HN 0.530 nan 8.190 nan 0.000 0.468 143 A N 0.817 123.629 122.820 -0.012 0.000 1.930 143 A HA -0.182 4.139 4.320 0.002 0.000 0.215 143 A C 2.083 179.613 177.584 -0.091 0.000 1.176 143 A CA 1.803 53.781 52.037 -0.099 0.000 0.632 143 A CB -0.693 18.232 19.000 -0.124 0.000 0.819 143 A HN 0.586 nan 8.150 nan 0.000 0.445 144 N N -0.536 118.145 118.700 -0.033 0.000 2.188 144 N HA -0.184 4.557 4.740 0.002 0.000 0.184 144 N C 1.813 177.344 175.510 0.036 0.000 1.018 144 N CA 1.611 54.654 53.050 -0.013 0.000 0.858 144 N CB -0.206 38.282 38.487 0.002 0.000 0.989 144 N HN 0.293 nan 8.380 nan 0.000 0.426 145 R N 0.453 121.012 120.500 0.099 0.000 2.070 145 R HA 0.100 4.441 4.340 0.002 0.000 0.233 145 R C 2.132 178.597 176.300 0.276 0.000 1.137 145 R CA 1.252 57.478 56.100 0.209 0.000 0.945 145 R CB -0.906 29.568 30.300 0.291 0.000 0.845 145 R HN 0.321 nan 8.270 nan 0.000 0.430 146 L N 0.166 121.463 121.223 0.122 0.000 2.081 146 L HA -0.220 4.121 4.340 0.002 0.000 0.212 146 L C 2.428 179.256 176.870 -0.070 0.000 1.080 146 L CA 1.381 56.108 54.840 -0.189 0.000 0.754 146 L CB -0.480 41.281 42.059 -0.497 0.000 0.893 146 L HN 0.290 nan 8.230 nan 0.000 0.433 147 L N -1.011 120.177 121.223 -0.057 0.000 1.988 147 L HA -0.274 4.067 4.340 0.002 0.000 0.207 147 L C 2.720 179.601 176.870 0.019 0.000 1.071 147 L CA 1.594 56.410 54.840 -0.040 0.000 0.744 147 L CB -0.226 41.798 42.059 -0.058 0.000 0.893 147 L HN 0.326 nan 8.230 nan 0.000 0.433 148 C N 0.282 119.610 119.300 0.047 0.000 2.398 148 C HA -0.160 4.301 4.460 0.002 0.000 0.276 148 C C 2.701 177.744 174.990 0.089 0.000 1.222 148 C CA 0.849 59.904 59.018 0.063 0.000 1.746 148 C CB -0.969 26.813 27.740 0.070 0.000 2.039 148 C HN 0.573 nan 8.230 nan 0.000 0.470 149 E N 0.300 120.589 120.200 0.149 0.000 2.085 149 E HA -0.131 4.220 4.350 0.002 0.000 0.194 149 E C 2.371 179.043 176.600 0.121 0.000 0.994 149 E CA 1.653 58.164 56.400 0.186 0.000 0.801 149 E CB -0.823 29.097 29.700 0.366 0.000 0.743 149 E HN 0.737 nan 8.360 nan 0.000 0.453 150 G N 0.879 109.725 108.800 0.078 0.000 2.498 150 G HA2 -0.257 3.704 3.960 0.002 0.000 0.219 150 G HA3 -0.257 3.704 3.960 0.002 0.000 0.219 150 G C 1.367 176.289 174.900 0.036 0.000 1.119 150 G CA 0.258 45.382 45.100 0.040 0.000 0.766 150 G HN 0.267 nan 8.290 nan 0.000 0.552 151 Q N -0.432 119.392 119.800 0.041 0.000 2.425 151 Q HA 0.114 4.455 4.340 0.002 0.000 0.204 151 Q C 1.743 177.763 176.000 0.034 0.000 0.933 151 Q CA 0.184 56.006 55.803 0.032 0.000 0.939 151 Q CB 0.210 28.964 28.738 0.028 0.000 1.044 151 Q HN 0.398 nan 8.270 nan 0.000 0.513 152 K N 0.393 120.820 120.400 0.045 0.000 2.487 152 K HA 0.100 4.422 4.320 0.002 0.000 0.192 152 K C 0.756 177.378 176.600 0.036 0.000 1.027 152 K CA 0.329 56.641 56.287 0.042 0.000 1.054 152 K CB 0.335 32.867 32.500 0.053 0.000 0.824 152 K HN 0.243 nan 8.250 nan 0.000 0.510 153 G N 2.358 111.179 108.800 0.034 0.000 2.697 153 G HA2 -0.333 3.628 3.960 0.002 0.000 0.240 153 G HA3 -0.333 3.628 3.960 0.002 0.000 0.240 153 G C -0.462 174.458 174.900 0.033 0.000 1.346 153 G CA -0.436 44.681 45.100 0.029 0.000 0.887 153 G HN 0.316 nan 8.290 nan 0.000 0.569 154 K N 0.143 120.560 120.400 0.027 0.000 3.120 154 K HA 0.191 4.512 4.320 0.002 0.000 0.275 154 K C 0.778 177.396 176.600 0.030 0.000 0.914 154 K CA -0.245 56.059 56.287 0.028 0.000 1.125 154 K CB -0.344 32.169 32.500 0.022 0.000 1.053 154 K HN 0.222 nan 8.250 nan 0.000 0.450 159 R N -0.306 120.214 120.500 0.034 0.000 2.728 159 R HA 0.440 4.781 4.340 0.002 0.000 0.274 159 R C -0.948 175.369 176.300 0.029 0.000 1.032 159 R CA -0.982 55.135 56.100 0.029 0.000 0.866 159 R CB 0.922 31.241 30.300 0.032 0.000 1.263 159 R HN 0.052 nan 8.270 nan 0.000 0.475 160 I N 3.731 124.313 120.570 0.020 0.000 2.662 160 I HA 0.105 4.277 4.170 0.002 0.000 0.285 160 I C -1.761 174.365 176.117 0.016 0.000 1.161 160 I CA -1.272 60.038 61.300 0.015 0.000 1.415 160 I CB 0.435 38.439 38.000 0.006 0.000 1.385 160 I HN 0.396 nan 8.210 nan 0.000 0.552 161 P HA 0.109 nan 4.420 nan 0.000 0.268 161 P C -2.436 174.849 177.300 -0.025 0.000 1.208 161 P CA -0.648 62.462 63.100 0.017 0.000 0.777 161 P CB -0.182 31.536 31.700 0.030 0.000 0.875 162 P HA 0.124 nan 4.420 nan 0.000 0.287 162 P C 0.242 177.452 177.300 -0.151 0.000 1.281 162 P CA -0.297 62.723 63.100 -0.132 0.000 0.781 162 P CB 0.347 31.901 31.700 -0.242 0.000 0.903 163 C N 1.352 120.620 119.300 -0.054 0.000 2.926 163 C HA 0.534 4.995 4.460 0.002 0.000 0.272 163 C C 0.090 175.133 174.990 0.087 0.000 1.249 163 C CA -0.495 58.520 59.018 -0.004 0.000 1.691 163 C CB -1.405 26.388 27.740 0.089 0.000 1.983 163 C HN 0.459 nan 8.230 nan 0.000 0.615 164 F N 1.538 121.405 119.950 -0.139 0.000 2.651 164 F HA 0.748 5.276 4.527 0.002 0.000 0.329 164 F C -1.510 174.207 175.800 -0.138 0.000 1.186 164 F CA -1.991 55.944 58.000 -0.107 0.000 1.046 164 F CB 0.648 39.666 39.000 0.030 0.000 1.296 164 F HN 0.053 nan 8.300 nan 0.000 0.497 165 L N 6.097 127.073 121.223 -0.411 0.000 2.301 165 L HA 0.959 5.300 4.340 0.002 0.000 0.264 165 L C -0.735 175.822 176.870 -0.523 0.000 1.016 165 L CA -1.475 53.070 54.840 -0.491 0.000 0.821 165 L CB 2.187 44.037 42.059 -0.348 0.000 1.346 165 L HN 0.534 nan 8.230 nan 0.000 0.429 166 V N -2.244 117.448 119.914 -0.370 0.000 3.147 166 V HA 0.966 5.088 4.120 0.002 0.000 0.306 166 V C 0.185 176.225 176.094 -0.089 0.000 1.209 166 V CA 0.057 62.221 62.300 -0.227 0.000 1.023 166 V CB 0.940 32.597 31.823 -0.276 0.000 1.059 166 V HN 1.051 nan 8.190 nan 0.000 0.435 167 G N 1.668 110.454 108.800 -0.022 0.000 2.594 167 G HA2 -0.344 3.618 3.960 0.002 0.000 0.297 167 G HA3 -0.344 3.618 3.960 0.002 0.000 0.297 167 G C 0.678 175.610 174.900 0.055 0.000 1.273 167 G CA 1.606 46.713 45.100 0.012 0.000 0.974 167 G HN 1.775 nan 8.290 nan 0.000 0.552 168 E N 0.428 120.658 120.200 0.049 0.000 2.086 168 E HA -0.069 4.283 4.350 0.002 0.000 0.200 168 E C 2.735 179.433 176.600 0.163 0.000 1.012 168 E CA 3.092 59.551 56.400 0.099 0.000 0.812 168 E CB -1.148 28.587 29.700 0.058 0.000 0.743 168 E HN 1.055 nan 8.360 nan 0.000 0.453 169 G N 0.236 109.088 108.800 0.087 0.000 2.491 169 G HA2 -0.324 3.637 3.960 0.002 0.000 0.218 169 G HA3 -0.324 3.637 3.960 0.002 0.000 0.218 169 G C 1.738 176.702 174.900 0.107 0.000 1.180 169 G CA 1.753 46.900 45.100 0.079 0.000 0.774 169 G HN 0.503 nan 8.290 nan 0.000 0.562 170 A N -0.013 122.843 122.820 0.060 0.000 1.883 170 A HA -0.110 4.211 4.320 0.002 0.000 0.217 170 A C 2.250 179.934 177.584 0.166 0.000 1.186 170 A CA 1.948 54.024 52.037 0.065 0.000 0.624 170 A CB -0.809 18.201 19.000 0.017 0.000 0.822 170 A HN 0.581 nan 8.150 nan 0.000 0.444 171 Y N 0.817 121.159 120.300 0.070 0.000 2.128 171 Y HA -0.239 4.312 4.550 0.003 0.000 0.284 171 Y C 2.499 178.451 175.900 0.087 0.000 1.154 171 Y CA 2.216 60.359 58.100 0.072 0.000 1.149 171 Y CB -0.210 38.275 38.460 0.042 0.000 0.976 171 Y HN 0.260 nan 8.280 nan 0.000 0.505 172 R N -1.323 119.202 120.500 0.042 0.000 2.092 172 R HA -0.206 4.135 4.340 0.002 0.000 0.231 172 R C 2.145 178.429 176.300 -0.026 0.000 1.119 172 R CA 1.555 57.634 56.100 -0.035 0.000 0.970 172 R CB -1.183 29.191 30.300 0.123 0.000 0.864 172 R HN 0.540 nan 8.270 nan 0.000 0.440 173 W N 1.978 123.214 121.300 -0.108 0.000 2.355 173 W HA -0.197 4.464 4.660 0.002 0.000 0.309 173 W C 2.390 178.804 176.519 -0.175 0.000 1.206 173 W CA 2.116 59.384 57.345 -0.129 0.000 1.284 173 W CB -0.339 29.010 29.460 -0.185 0.000 1.145 173 W HN 0.124 nan 8.180 nan 0.000 0.502 174 A N 0.073 122.940 122.820 0.078 0.000 1.859 174 A HA -0.295 4.026 4.320 0.002 0.000 0.218 174 A C 2.048 179.505 177.584 -0.211 0.000 1.209 174 A CA 3.088 55.093 52.037 -0.054 0.000 0.639 174 A CB -1.471 17.512 19.000 -0.028 0.000 0.835 174 A HN 0.209 nan 8.150 nan 0.000 0.450 175 V N 0.629 120.358 119.914 -0.309 0.000 2.252 175 V HA -0.295 3.827 4.120 0.002 0.000 0.249 175 V C 1.977 177.957 176.094 -0.189 0.000 1.056 175 V CA 2.507 64.641 62.300 -0.276 0.000 1.022 175 V CB -1.115 30.481 31.823 -0.378 0.000 0.641 175 V HN 0.569 nan 8.190 nan 0.000 0.445 176 D N -1.224 119.073 120.400 -0.172 0.000 2.417 176 D HA -0.121 4.520 4.640 0.002 0.000 0.225 176 D C 1.176 177.356 176.300 -0.200 0.000 0.983 176 D CA 0.945 54.861 54.000 -0.140 0.000 0.949 176 D CB -0.218 40.527 40.800 -0.092 0.000 0.879 176 D HN 0.628 nan 8.370 nan 0.000 0.520 177 H N -1.995 116.809 119.070 -0.443 0.000 2.916 177 H HA 0.390 4.947 4.556 0.002 0.000 0.262 177 H C 0.954 176.119 175.328 -0.272 0.000 1.178 177 H CA 0.110 55.890 56.048 -0.447 0.000 1.090 177 H CB 0.757 30.065 29.762 -0.757 0.000 1.657 177 H HN -0.018 nan 8.280 nan 0.000 0.601 178 G N 1.398 110.122 108.800 -0.128 0.000 2.326 178 G HA2 -0.252 3.709 3.960 0.002 0.000 0.286 178 G HA3 -0.252 3.709 3.960 0.002 0.000 0.286 178 G C -0.231 174.628 174.900 -0.068 0.000 1.096 178 G CA 0.060 45.103 45.100 -0.095 0.000 1.003 178 G HN 0.355 nan 8.290 nan 0.000 0.503 179 I N 0.382 120.907 120.570 -0.076 0.000 2.404 179 I HA 0.284 4.456 4.170 0.002 0.000 0.293 179 I C -1.878 174.215 176.117 -0.040 0.000 0.992 179 I CA -2.590 58.682 61.300 -0.047 0.000 1.149 179 I CB 1.942 39.921 38.000 -0.035 0.000 1.315 179 I HN -0.104 nan 8.210 nan 0.000 0.446 180 P HA -0.035 nan 4.420 nan 0.000 0.255 180 P C -0.626 176.688 177.300 0.024 0.000 1.173 180 P CA 0.130 63.231 63.100 0.002 0.000 0.780 180 P CB 0.053 31.757 31.700 0.007 0.000 0.758 181 S N 2.631 118.354 115.700 0.038 0.000 2.457 181 S HA 0.248 4.720 4.470 0.002 0.000 0.289 181 S C 0.011 174.668 174.600 0.095 0.000 1.163 181 S CA -0.816 57.449 58.200 0.108 0.000 1.078 181 S CB 0.117 63.415 63.200 0.164 0.000 0.987 181 S HN 0.390 nan 8.310 nan 0.000 0.482 182 C N 5.964 125.322 119.300 0.096 0.000 2.663 182 C HA 0.282 4.744 4.460 0.002 0.000 0.398 182 C C -0.960 174.059 174.990 0.049 0.000 1.356 182 C CA -0.759 58.293 59.018 0.056 0.000 1.629 182 C CB -1.441 26.325 27.740 0.044 0.000 2.402 182 C HN 0.776 nan 8.230 nan 0.000 0.598 235 V N 1.810 121.723 119.914 -0.002 0.000 2.960 235 V HA 1.124 5.245 4.120 0.002 0.000 0.315 235 V C 0.505 176.319 176.094 -0.465 0.000 1.087 235 V CA 0.083 62.207 62.300 -0.293 0.000 0.982 235 V CB 1.212 32.946 31.823 -0.149 0.000 1.039 235 V HN 1.446 nan 8.190 nan 0.000 0.437 236 G N 0.112 108.369 108.800 -0.905 0.000 2.608 236 G HA2 0.979 4.941 3.960 0.002 0.000 0.291 236 G HA3 0.979 4.941 3.960 0.002 0.000 0.291 236 G C -1.107 173.658 174.900 -0.224 0.000 1.425 236 G CA -0.162 44.701 45.100 -0.395 0.000 0.787 236 G HN 1.884 nan 8.290 nan 0.000 0.484 237 A N -1.467 121.338 122.820 -0.025 0.000 2.586 237 A HA 0.972 5.293 4.320 0.002 0.000 0.290 237 A C -1.023 176.604 177.584 0.070 0.000 1.086 237 A CA -0.010 52.037 52.037 0.016 0.000 0.665 237 A CB 1.405 20.386 19.000 -0.031 0.000 1.279 237 A HN 2.319 nan 8.150 nan 0.000 0.423 238 V N -2.029 117.934 119.914 0.082 0.000 2.971 238 V HA 0.957 5.079 4.120 0.002 0.000 0.309 238 V C -0.836 175.317 176.094 0.100 0.000 1.130 238 V CA -0.748 61.621 62.300 0.114 0.000 0.964 238 V CB 1.125 33.055 31.823 0.177 0.000 1.029 238 V HN 1.316 nan 8.190 nan 0.000 0.427 239 V N 2.447 122.427 119.914 0.110 0.000 3.147 239 V HA 0.831 4.952 4.120 0.002 0.000 0.306 239 V C -0.973 175.203 176.094 0.137 0.000 1.209 239 V CA -0.561 61.803 62.300 0.107 0.000 1.023 239 V CB 2.165 34.016 31.823 0.047 0.000 1.059 239 V HN 1.216 nan 8.190 nan 0.000 0.435 240 V N 2.199 122.208 119.914 0.159 0.000 2.711 240 V HA 0.586 4.707 4.120 0.002 0.000 0.304 240 V C -1.085 175.074 176.094 0.109 0.000 1.097 240 V CA -0.397 61.984 62.300 0.135 0.000 0.906 240 V CB 1.957 33.884 31.823 0.173 0.000 1.015 240 V HN 1.136 nan 8.190 nan 0.000 0.427 241 D N 3.552 123.978 120.400 0.043 0.000 2.440 241 D HA 0.203 4.844 4.640 0.002 0.000 0.269 241 D C 1.125 177.436 176.300 0.018 0.000 1.249 241 D CA 0.598 54.601 54.000 0.006 0.000 1.055 241 D CB 0.272 41.008 40.800 -0.106 0.000 1.104 241 D HN 0.832 nan 8.370 nan 0.000 0.561 242 H N -2.218 116.887 119.070 0.058 0.000 2.423 242 H HA 0.073 4.630 4.556 0.002 0.000 0.297 242 H C 1.247 176.602 175.328 0.046 0.000 1.075 242 H CA 1.364 57.444 56.048 0.053 0.000 1.342 242 H CB -0.312 29.476 29.762 0.043 0.000 1.395 242 H HN 0.481 nan 8.280 nan 0.000 0.530 243 E N 0.104 120.077 120.200 -0.379 0.000 2.106 243 E HA 0.005 4.356 4.350 0.002 0.000 0.192 243 E C 1.177 177.752 176.600 -0.042 0.000 0.984 243 E CA 0.806 57.105 56.400 -0.168 0.000 0.806 243 E CB 0.001 29.544 29.700 -0.262 0.000 0.750 243 E HN 0.798 nan 8.360 nan 0.000 0.458 244 G N 1.116 109.894 108.800 -0.037 0.000 2.164 244 G HA2 -0.144 3.817 3.960 0.002 0.000 0.154 244 G HA3 -0.144 3.817 3.960 0.002 0.000 0.154 244 G C -0.340 174.568 174.900 0.014 0.000 1.014 244 G CA -0.522 44.587 45.100 0.014 0.000 0.683 244 G HN 0.036 nan 8.290 nan 0.000 0.500 245 N N 1.021 119.714 118.700 -0.013 0.000 2.444 245 N HA 0.490 5.231 4.740 0.002 0.000 0.271 245 N C 0.627 176.152 175.510 0.025 0.000 1.069 245 N CA 0.409 53.459 53.050 -0.000 0.000 0.965 245 N CB 2.322 40.794 38.487 -0.025 0.000 1.092 245 N HN 0.744 nan 8.380 nan 0.000 0.476 246 V N -0.770 119.169 119.914 0.042 0.000 2.837 246 V HA 1.002 5.123 4.120 0.002 0.000 0.310 246 V C 0.161 176.281 176.094 0.042 0.000 1.059 246 V CA -0.866 61.471 62.300 0.063 0.000 1.004 246 V CB 1.218 33.092 31.823 0.087 0.000 1.045 246 V HN 0.770 nan 8.190 nan 0.000 0.465 247 A N 1.677 124.529 122.820 0.053 0.000 2.608 247 A HA 1.028 5.349 4.320 0.002 0.000 0.292 247 A C -0.554 177.063 177.584 0.054 0.000 1.066 247 A CA -0.262 51.796 52.037 0.035 0.000 0.676 247 A CB 1.377 20.390 19.000 0.022 0.000 1.277 247 A HN 2.564 nan 8.150 nan 0.000 0.413 248 A N -0.404 122.446 122.820 0.049 0.000 2.606 248 A HA 1.079 5.400 4.320 0.002 0.000 0.293 248 A C -0.456 177.162 177.584 0.055 0.000 1.082 248 A CA 0.048 52.126 52.037 0.068 0.000 0.685 248 A CB 1.199 20.261 19.000 0.103 0.000 1.284 248 A HN 2.725 nan 8.150 nan 0.000 0.408 249 A N -0.500 122.351 122.820 0.052 0.000 2.602 249 A HA 0.926 5.247 4.320 0.002 0.000 0.290 249 A C -1.396 176.213 177.584 0.042 0.000 1.114 249 A CA -0.149 51.908 52.037 0.033 0.000 0.683 249 A CB 1.323 20.323 19.000 0.000 0.000 1.281 249 A HN 2.361 nan 8.150 nan 0.000 0.416 250 V N -0.151 119.785 119.914 0.036 0.000 3.000 250 V HA 0.817 4.938 4.120 0.002 0.000 0.300 250 V C -1.152 174.961 176.094 0.031 0.000 1.251 250 V CA 0.331 62.659 62.300 0.046 0.000 0.972 250 V CB 2.100 33.987 31.823 0.106 0.000 1.065 250 V HN 1.723 nan 8.190 nan 0.000 0.431 251 S N 3.680 119.393 115.700 0.021 0.000 2.548 251 S HA 0.862 5.333 4.470 0.002 0.000 0.276 251 S C -1.093 173.532 174.600 0.042 0.000 1.129 251 S CA 0.242 58.459 58.200 0.027 0.000 0.931 251 S CB 1.739 64.945 63.200 0.010 0.000 1.068 251 S HN 1.640 nan 8.310 nan 0.000 0.480 252 S N 2.259 117.992 115.700 0.054 0.000 2.579 252 S HA 0.686 5.157 4.470 0.002 0.000 0.272 252 S C 0.516 175.150 174.600 0.058 0.000 1.141 252 S CA 0.018 58.255 58.200 0.061 0.000 0.843 252 S CB 1.181 64.424 63.200 0.072 0.000 1.122 252 S HN 1.006 nan 8.310 nan 0.000 0.468 253 G N 0.582 109.415 108.800 0.055 0.000 3.126 253 G HA2 0.527 4.488 3.960 0.002 0.000 0.224 253 G HA3 0.527 4.488 3.960 0.002 0.000 0.224 253 G C 0.959 175.888 174.900 0.048 0.000 1.142 253 G CA 0.354 45.483 45.100 0.049 0.000 0.759 253 G HN 1.677 nan 8.290 nan 0.000 0.550 254 G N -0.366 108.464 108.800 0.050 0.000 2.728 254 G HA2 -0.167 3.794 3.960 0.002 0.000 0.294 254 G HA3 -0.167 3.794 3.960 0.002 0.000 0.294 254 G C -0.129 174.791 174.900 0.033 0.000 1.342 254 G CA -0.537 44.590 45.100 0.045 0.000 0.866 254 G HN 0.539 nan 8.290 nan 0.000 0.534 255 L N 0.486 121.724 121.223 0.026 0.000 2.453 255 L HA 0.565 4.907 4.340 0.002 0.000 0.261 255 L C 1.433 178.313 176.870 0.017 0.000 1.179 255 L CA -0.249 54.599 54.840 0.013 0.000 0.813 255 L CB 0.689 42.751 42.059 0.005 0.000 1.110 255 L HN 1.171 nan 8.230 nan 0.000 0.466 256 A N 2.154 124.980 122.820 0.010 0.000 2.401 256 A HA 0.454 4.776 4.320 0.002 0.000 0.259 256 A C 0.823 178.413 177.584 0.010 0.000 1.103 256 A CA -0.364 51.679 52.037 0.010 0.000 0.789 256 A CB 0.097 19.101 19.000 0.007 0.000 1.035 256 A HN 0.906 nan 8.150 nan 0.000 0.491 257 L N -0.722 120.506 121.223 0.009 0.000 4.625 257 L HA -0.236 4.105 4.340 0.002 0.000 0.428 257 L C 0.963 177.844 176.870 0.019 0.000 1.129 257 L CA 1.166 56.010 54.840 0.006 0.000 0.978 257 L CB -1.947 40.114 42.059 0.004 0.000 2.043 257 L HN 0.989 nan 8.230 nan 0.000 0.847 258 K N 0.676 121.094 120.400 0.030 0.000 2.485 258 K HA 0.054 4.375 4.320 0.002 0.000 0.277 258 K C 0.687 177.338 176.600 0.085 0.000 0.990 258 K CA -0.342 55.980 56.287 0.059 0.000 0.994 258 K CB 0.620 33.154 32.500 0.056 0.000 0.906 258 K HN 0.095 nan 8.250 nan 0.000 0.488 259 H N 3.166 122.243 119.070 0.010 0.000 2.972 259 H HA 0.063 4.620 4.556 0.002 0.000 0.343 259 H C -2.213 173.123 175.328 0.013 0.000 1.054 259 H CA -1.519 54.535 56.048 0.010 0.000 1.412 259 H CB 0.466 30.235 29.762 0.012 0.000 1.385 259 H HN 0.458 nan 8.280 nan 0.000 0.600 260 P HA 0.087 nan 4.420 nan 0.000 0.262 260 P C 0.440 177.902 177.300 0.270 0.000 1.199 260 P CA 1.449 64.589 63.100 0.067 0.000 0.763 260 P CB 0.368 32.011 31.700 -0.095 0.000 0.790 261 G N 2.582 111.477 108.800 0.159 0.000 2.163 261 G HA2 -0.225 3.736 3.960 0.002 0.000 0.213 261 G HA3 -0.225 3.736 3.960 0.002 0.000 0.213 261 G C 0.183 175.148 174.900 0.107 0.000 0.991 261 G CA -0.572 44.604 45.100 0.126 0.000 0.653 261 G HN 0.649 nan 8.290 nan 0.000 0.518 262 R N 0.744 121.316 120.500 0.119 0.000 2.216 262 R HA 0.551 4.892 4.340 0.002 0.000 0.332 262 R C -0.174 176.179 176.300 0.088 0.000 1.056 262 R CA -0.323 55.829 56.100 0.088 0.000 0.901 262 R CB 0.717 31.070 30.300 0.090 0.000 1.039 262 R HN 0.053 nan 8.270 nan 0.000 0.456 263 V N 4.591 124.562 119.914 0.096 0.000 2.427 263 V HA 0.515 4.636 4.120 0.002 0.000 0.286 263 V C 0.962 177.113 176.094 0.095 0.000 1.034 263 V CA -0.397 61.974 62.300 0.119 0.000 0.893 263 V CB 1.464 33.398 31.823 0.184 0.000 0.982 263 V HN 0.994 nan 8.190 nan 0.000 0.452 264 G N 2.088 110.940 108.800 0.087 0.000 2.702 264 G HA2 0.319 4.280 3.960 0.002 0.000 0.254 264 G HA3 0.319 4.280 3.960 0.002 0.000 0.254 264 G C 0.631 175.570 174.900 0.065 0.000 1.380 264 G CA 0.089 45.230 45.100 0.067 0.000 1.042 264 G HN 0.577 nan 8.290 nan 0.000 0.557 265 Q N -0.659 119.178 119.800 0.061 0.000 2.291 265 Q HA 0.019 4.361 4.340 0.002 0.000 0.205 265 Q C 2.079 178.122 176.000 0.072 0.000 0.970 265 Q CA 1.794 57.634 55.803 0.061 0.000 0.876 265 Q CB -0.595 28.183 28.738 0.067 0.000 0.935 265 Q HN 0.450 nan 8.270 nan 0.000 0.455 266 A N 0.497 123.364 122.820 0.079 0.000 2.168 266 A HA 0.254 4.575 4.320 0.002 0.000 0.215 266 A C 2.095 179.729 177.584 0.082 0.000 1.152 266 A CA 1.271 53.361 52.037 0.088 0.000 0.716 266 A CB -0.339 18.710 19.000 0.082 0.000 0.794 266 A HN 0.541 nan 8.150 nan 0.000 0.465 267 A N -0.933 121.925 122.820 0.063 0.000 2.085 267 A HA 0.443 4.764 4.320 0.002 0.000 0.208 267 A C 0.775 178.272 177.584 -0.146 0.000 1.191 267 A CA -0.159 51.880 52.037 0.002 0.000 0.799 267 A CB -0.009 19.060 19.000 0.116 0.000 0.877 267 A HN 0.331 nan 8.150 nan 0.000 0.473 268 L N 1.228 122.417 121.223 -0.057 0.000 2.369 268 L HA 0.166 4.508 4.340 0.002 0.000 0.279 268 L C 0.082 176.972 176.870 0.033 0.000 1.108 268 L CA -0.593 54.204 54.840 -0.073 0.000 0.852 268 L CB 0.032 42.071 42.059 -0.033 0.000 1.169 268 L HN 0.460 nan 8.230 nan 0.000 0.452 269 Y N 3.405 123.575 120.300 -0.217 0.000 2.895 269 Y HA 0.084 4.635 4.550 0.002 0.000 0.334 269 Y C 1.355 177.121 175.900 -0.224 0.000 1.261 269 Y CA 1.390 59.133 58.100 -0.595 0.000 1.560 269 Y CB 0.515 38.489 38.460 -0.811 0.000 1.253 269 Y HN 0.849 nan 8.280 nan 0.000 0.582 270 G N 2.236 110.689 108.800 -0.579 0.000 2.205 270 G HA2 -0.360 3.601 3.960 0.002 0.000 0.261 270 G HA3 -0.360 3.601 3.960 0.002 0.000 0.261 270 G C 0.858 175.665 174.900 -0.156 0.000 0.980 270 G CA 0.451 45.370 45.100 -0.301 0.000 0.632 270 G HN 0.807 nan 8.290 nan 0.000 0.533 271 C N -0.113 119.144 119.300 -0.072 0.000 2.598 271 C HA 0.527 4.988 4.460 0.002 0.000 0.291 271 C C 3.152 178.164 174.990 0.037 0.000 1.437 271 C CA 1.518 60.523 59.018 -0.022 0.000 1.864 271 C CB -0.829 26.909 27.740 -0.004 0.000 2.068 271 C HN 0.711 nan 8.230 nan 0.000 0.618 272 G N 0.006 108.855 108.800 0.082 0.000 2.433 272 G HA2 -0.018 3.943 3.960 0.002 0.000 0.216 272 G HA3 -0.018 3.943 3.960 0.002 0.000 0.216 272 G C 0.586 175.568 174.900 0.137 0.000 1.186 272 G CA 1.733 46.901 45.100 0.113 0.000 0.779 272 G HN 0.773 nan 8.290 nan 0.000 0.543 273 C N -4.807 114.600 119.300 0.178 0.000 3.236 273 C HA 0.849 5.310 4.460 0.002 0.000 0.312 273 C C -1.348 173.805 174.990 0.271 0.000 1.374 273 C CA -1.770 57.368 59.018 0.201 0.000 1.455 273 C CB 1.314 29.163 27.740 0.183 0.000 1.834 273 C HN 0.417 nan 8.230 nan 0.000 0.460 274 W N 1.045 122.348 121.300 0.006 0.000 3.615 274 W HA 0.585 5.246 4.660 0.002 0.000 0.319 274 W C -1.509 175.023 176.519 0.023 0.000 1.172 274 W CA -0.089 57.234 57.345 -0.036 0.000 1.240 274 W CB 1.981 31.383 29.460 -0.096 0.000 1.313 274 W HN 1.297 nan 8.180 nan 0.000 0.487 275 A N 3.952 126.584 122.820 -0.313 0.000 2.375 275 A HA 0.617 4.938 4.320 0.002 0.000 0.295 275 A C -1.412 176.004 177.584 -0.280 0.000 1.066 275 A CA -0.485 51.468 52.037 -0.141 0.000 0.722 275 A CB 1.867 20.830 19.000 -0.062 0.000 1.206 275 A HN 0.535 nan 8.150 nan 0.000 0.435 276 E N 3.247 123.412 120.200 -0.059 0.000 2.313 276 E HA 0.213 4.564 4.350 0.002 0.000 0.280 276 E C -0.955 175.693 176.600 0.081 0.000 0.898 276 E CA -0.525 55.874 56.400 -0.003 0.000 0.803 276 E CB 0.989 30.774 29.700 0.141 0.000 1.286 276 E HN 0.834 nan 8.360 nan 0.000 0.401 277 N N 1.454 120.184 118.700 0.051 0.000 2.229 277 N HA 0.090 4.831 4.740 0.002 0.000 0.242 277 N C -0.214 175.340 175.510 0.075 0.000 1.327 277 N CA 0.292 53.377 53.050 0.059 0.000 0.896 277 N CB 0.541 39.048 38.487 0.033 0.000 1.129 277 N HN 0.445 nan 8.380 nan 0.000 0.490 278 T N -0.304 114.282 114.554 0.053 0.000 2.898 278 T HA 0.458 4.810 4.350 0.002 0.000 0.301 278 T C 0.449 175.162 174.700 0.022 0.000 1.049 278 T CA -0.517 61.604 62.100 0.034 0.000 1.095 278 T CB 1.235 70.102 68.868 -0.002 0.000 0.976 278 T HN 0.653 nan 8.240 nan 0.000 0.539 279 G N -0.596 108.210 108.800 0.009 0.000 2.663 279 G HA2 0.549 4.510 3.960 0.002 0.000 0.299 279 G HA3 0.549 4.510 3.960 0.002 0.000 0.299 279 G C 0.297 175.136 174.900 -0.101 0.000 1.372 279 G CA -0.288 44.800 45.100 -0.020 0.000 0.781 279 G HN 0.724 nan 8.290 nan 0.000 0.491 280 A N -0.725 121.952 122.820 -0.238 0.000 2.264 280 A HA 0.203 4.525 4.320 0.002 0.000 0.207 280 A C 1.072 178.291 177.584 -0.608 0.000 1.196 280 A CA 1.406 53.193 52.037 -0.417 0.000 0.778 280 A CB -0.565 18.133 19.000 -0.502 0.000 0.779 280 A HN 0.610 nan 8.150 nan 0.000 0.483 281 H N -1.889 117.200 119.070 0.031 0.000 3.771 281 H HA 0.160 4.717 4.556 0.002 0.000 0.260 281 H C -0.502 174.863 175.328 0.061 0.000 1.158 281 H CA -0.193 55.883 56.048 0.048 0.000 1.170 281 H CB 0.147 29.948 29.762 0.064 0.000 1.539 281 H HN 0.542 nan 8.280 nan 0.000 0.634 282 N N 2.511 121.286 118.700 0.126 0.000 2.573 282 N HA 0.157 4.898 4.740 0.002 0.000 0.262 282 N C -2.331 173.190 175.510 0.018 0.000 1.029 282 N CA -1.406 51.712 53.050 0.113 0.000 0.882 282 N CB 2.582 41.164 38.487 0.158 0.000 1.204 282 N HN -0.138 nan 8.380 nan 0.000 0.519 283 P HA -0.103 nan 4.420 nan 0.000 0.220 283 P C -0.792 176.237 177.300 -0.451 0.000 1.148 283 P CA 1.345 64.262 63.100 -0.305 0.000 0.803 283 P CB 0.188 31.618 31.700 -0.450 0.000 0.782 284 Y N -2.241 118.073 120.300 0.024 0.000 2.549 284 Y HA 0.472 5.023 4.550 0.002 0.000 0.339 284 Y C 0.629 176.556 175.900 0.046 0.000 1.053 284 Y CA -1.062 57.053 58.100 0.025 0.000 1.105 284 Y CB 1.141 39.610 38.460 0.016 0.000 1.258 284 Y HN -0.442 nan 8.280 nan 0.000 0.478 285 S N 1.321 117.145 115.700 0.208 0.000 2.420 285 S HA 0.437 4.909 4.470 0.002 0.000 0.313 285 S C -0.331 174.366 174.600 0.163 0.000 1.079 285 S CA -0.821 57.468 58.200 0.149 0.000 1.104 285 S CB 0.135 63.396 63.200 0.103 0.000 0.969 285 S HN 0.653 nan 8.310 nan 0.000 0.471 286 T N 0.214 114.870 114.554 0.170 0.000 2.912 286 T HA 0.880 5.231 4.350 0.002 0.000 0.288 286 T C -0.564 174.241 174.700 0.175 0.000 1.030 286 T CA -1.041 61.155 62.100 0.161 0.000 1.020 286 T CB 1.815 70.779 68.868 0.161 0.000 1.056 286 T HN 0.578 nan 8.240 nan 0.000 0.480 287 A N 1.763 124.681 122.820 0.163 0.000 2.427 287 A HA 0.747 5.068 4.320 0.002 0.000 0.298 287 A C -1.012 176.674 177.584 0.170 0.000 1.036 287 A CA -0.739 51.398 52.037 0.166 0.000 0.701 287 A CB 1.603 20.687 19.000 0.141 0.000 1.250 287 A HN 0.934 nan 8.150 nan 0.000 0.412 288 V N 0.737 120.764 119.914 0.189 0.000 2.876 288 V HA 0.872 4.993 4.120 0.002 0.000 0.312 288 V C -0.024 176.167 176.094 0.161 0.000 1.085 288 V CA -0.562 61.833 62.300 0.159 0.000 0.945 288 V CB 2.181 34.080 31.823 0.127 0.000 1.017 288 V HN 1.029 nan 8.190 nan 0.000 0.428 289 S N 1.679 117.469 115.700 0.151 0.000 2.548 289 S HA 0.792 5.263 4.470 0.002 0.000 0.276 289 S C -0.462 174.221 174.600 0.140 0.000 1.129 289 S CA -0.050 58.256 58.200 0.177 0.000 0.931 289 S CB 1.822 65.162 63.200 0.233 0.000 1.068 289 S HN 1.170 nan 8.310 nan 0.000 0.480 290 T N 0.691 115.318 114.554 0.122 0.000 2.949 290 T HA 0.864 5.215 4.350 0.002 0.000 0.287 290 T C -0.213 174.519 174.700 0.054 0.000 1.034 290 T CA -0.720 61.398 62.100 0.029 0.000 1.018 290 T CB 1.626 70.497 68.868 0.007 0.000 1.135 290 T HN 0.668 nan 8.240 nan 0.000 0.532 291 S N -1.026 114.649 115.700 -0.042 0.000 2.565 291 S HA 0.795 5.266 4.470 0.002 0.000 0.269 291 S C -0.067 174.551 174.600 0.029 0.000 1.153 291 S CA 0.563 58.764 58.200 0.001 0.000 0.835 291 S CB 0.931 64.057 63.200 -0.122 0.000 1.122 291 S HN 2.312 nan 8.310 nan 0.000 0.462 292 G N 0.801 109.635 108.800 0.058 0.000 2.378 292 G HA2 -0.110 3.852 3.960 0.002 0.000 0.198 292 G HA3 -0.110 3.852 3.960 0.002 0.000 0.198 292 G C 0.008 174.936 174.900 0.047 0.000 1.223 292 G CA -0.268 44.877 45.100 0.075 0.000 1.088 292 G HN 1.668 nan 8.290 nan 0.000 0.530 293 C N 2.575 121.886 119.300 0.018 0.000 2.693 293 C HA 0.490 4.952 4.460 0.002 0.000 0.393 293 C C 2.350 177.304 174.990 -0.061 0.000 1.348 293 C CA 1.087 60.025 59.018 -0.133 0.000 1.508 293 C CB -1.139 26.308 27.740 -0.488 0.000 2.295 293 C HN 1.821 nan 8.230 nan 0.000 0.605 294 G N 3.979 112.768 108.800 -0.019 0.000 2.503 294 G HA2 -0.219 3.742 3.960 0.002 0.000 0.221 294 G HA3 -0.219 3.742 3.960 0.002 0.000 0.221 294 G C 1.471 176.396 174.900 0.042 0.000 1.131 294 G CA 0.842 45.960 45.100 0.030 0.000 0.756 294 G HN 0.842 nan 8.290 nan 0.000 0.572 295 E N 0.258 120.454 120.200 -0.008 0.000 2.153 295 E HA -0.105 4.246 4.350 0.002 0.000 0.194 295 E C 2.048 178.751 176.600 0.171 0.000 0.988 295 E CA 0.934 57.364 56.400 0.050 0.000 0.811 295 E CB -0.409 29.302 29.700 0.018 0.000 0.746 295 E HN 0.746 nan 8.360 nan 0.000 0.466 296 H N -0.043 119.068 119.070 0.068 0.000 2.436 296 H HA 0.071 4.628 4.556 0.002 0.000 0.294 296 H C 2.216 177.659 175.328 0.192 0.000 1.048 296 H CA 0.363 56.449 56.048 0.064 0.000 1.353 296 H CB 0.213 29.981 29.762 0.010 0.000 1.414 296 H HN 0.037 nan 8.280 nan 0.000 0.536 297 L N 0.040 121.463 121.223 0.334 0.000 2.240 297 L HA -0.079 4.262 4.340 0.002 0.000 0.211 297 L C 2.200 179.148 176.870 0.130 0.000 1.106 297 L CA 0.279 55.274 54.840 0.259 0.000 0.793 297 L CB -0.016 42.141 42.059 0.163 0.000 0.927 297 L HN 0.109 nan 8.230 nan 0.000 0.446 298 V N -0.680 119.294 119.914 0.100 0.000 2.302 298 V HA -0.109 4.012 4.120 0.002 0.000 0.243 298 V C 2.549 178.648 176.094 0.009 0.000 1.036 298 V CA 1.101 63.425 62.300 0.040 0.000 1.020 298 V CB -0.524 31.323 31.823 0.041 0.000 0.657 298 V HN 0.352 nan 8.190 nan 0.000 0.453 299 R N 1.112 121.637 120.500 0.043 0.000 2.211 299 R HA -0.141 4.200 4.340 0.002 0.000 0.240 299 R C 1.991 178.231 176.300 -0.100 0.000 1.144 299 R CA 1.876 57.981 56.100 0.009 0.000 0.992 299 R CB -1.104 29.253 30.300 0.095 0.000 0.869 299 R HN 0.750 nan 8.270 nan 0.000 0.462 300 T N -3.005 111.529 114.554 -0.033 0.000 3.040 300 T HA 0.256 4.608 4.350 0.002 0.000 0.266 300 T C 0.884 175.528 174.700 -0.093 0.000 1.005 300 T CA -0.367 61.695 62.100 -0.063 0.000 0.906 300 T CB -0.163 68.775 68.868 0.118 0.000 1.082 300 T HN 0.200 nan 8.240 nan 0.000 0.531 301 I N 1.451 121.962 120.570 -0.098 0.000 6.272 301 I HA -0.269 3.902 4.170 0.002 0.000 0.126 301 I C 1.482 177.512 176.117 -0.146 0.000 1.619 301 I CA -0.026 61.190 61.300 -0.140 0.000 2.452 301 I CB -1.573 36.298 38.000 -0.215 0.000 3.064 301 I HN 0.368 nan 8.210 nan 0.000 0.279 302 L N 0.998 122.178 121.223 -0.072 0.000 2.051 302 L HA -0.324 4.017 4.340 0.002 0.000 0.214 302 L C 2.720 179.504 176.870 -0.142 0.000 1.076 302 L CA 2.218 57.000 54.840 -0.097 0.000 0.758 302 L CB -0.120 41.876 42.059 -0.105 0.000 0.890 302 L HN 0.738 nan 8.230 nan 0.000 0.433 303 A N 0.281 123.032 122.820 -0.116 0.000 1.834 303 A HA -0.335 3.986 4.320 0.002 0.000 0.216 303 A C 2.220 179.655 177.584 -0.247 0.000 1.203 303 A CA 2.231 54.218 52.037 -0.084 0.000 0.621 303 A CB -0.816 18.204 19.000 0.033 0.000 0.841 303 A HN 0.479 nan 8.150 nan 0.000 0.446 304 R N -0.235 119.958 120.500 -0.512 0.000 2.119 304 R HA -0.239 4.103 4.340 0.002 0.000 0.246 304 R C 1.963 177.870 176.300 -0.655 0.000 1.146 304 R CA 2.322 57.744 56.100 -1.131 0.000 0.962 304 R CB -0.524 29.029 30.300 -1.246 0.000 0.863 304 R HN 0.511 nan 8.270 nan 0.000 0.442 305 E N -0.216 119.752 120.200 -0.387 0.000 2.118 305 E HA -0.148 4.204 4.350 0.002 0.000 0.195 305 E C 1.844 178.353 176.600 -0.152 0.000 0.992 305 E CA 1.727 57.995 56.400 -0.220 0.000 0.804 305 E CB -0.512 29.096 29.700 -0.154 0.000 0.741 305 E HN 0.462 nan 8.360 nan 0.000 0.458 306 C N -0.755 118.448 119.300 -0.161 0.000 2.446 306 C HA -0.036 4.426 4.460 0.002 0.000 0.277 306 C C 2.941 177.877 174.990 -0.091 0.000 1.275 306 C CA 1.160 60.108 59.018 -0.116 0.000 1.727 306 C CB -1.037 26.644 27.740 -0.098 0.000 2.010 306 C HN 0.500 nan 8.230 nan 0.000 0.486 307 S N -0.612 115.021 115.700 -0.112 0.000 2.382 307 S HA -0.229 4.242 4.470 0.002 0.000 0.228 307 S C 1.822 176.424 174.600 0.004 0.000 1.027 307 S CA 1.907 60.092 58.200 -0.025 0.000 0.991 307 S CB -0.471 62.722 63.200 -0.012 0.000 0.823 307 S HN 0.803 nan 8.310 nan 0.000 0.469 308 H N 1.027 119.997 119.070 -0.167 0.000 2.357 308 H HA 0.233 4.791 4.556 0.002 0.000 0.301 308 H C 2.100 177.388 175.328 -0.067 0.000 1.082 308 H CA 1.682 57.666 56.048 -0.107 0.000 1.342 308 H CB -0.725 28.943 29.762 -0.156 0.000 1.389 308 H HN 0.384 nan 8.280 nan 0.000 0.511 309 A N 0.560 123.307 122.820 -0.121 0.000 1.902 309 A HA -0.084 4.238 4.320 0.002 0.000 0.217 309 A C 2.271 179.761 177.584 -0.157 0.000 1.181 309 A CA 1.400 53.337 52.037 -0.166 0.000 0.623 309 A CB -0.937 17.995 19.000 -0.113 0.000 0.818 309 A HN 0.458 nan 8.150 nan 0.000 0.443 310 L N 0.036 121.184 121.223 -0.124 0.000 2.721 310 L HA -0.118 4.223 4.340 0.002 0.000 0.241 310 L C 1.823 178.605 176.870 -0.147 0.000 1.168 310 L CA 0.214 54.965 54.840 -0.149 0.000 0.866 310 L CB -0.231 41.757 42.059 -0.118 0.000 0.996 310 L HN 0.341 nan 8.230 nan 0.000 0.451 311 Q N -0.182 119.581 119.800 -0.063 0.000 2.425 311 Q HA 0.223 4.564 4.340 0.002 0.000 0.204 311 Q C 0.912 176.976 176.000 0.107 0.000 0.933 311 Q CA 0.224 56.089 55.803 0.103 0.000 0.939 311 Q CB 0.070 28.839 28.738 0.052 0.000 1.044 311 Q HN 0.439 nan 8.270 nan 0.000 0.513 312 A N 0.547 123.341 122.820 -0.043 0.000 2.287 312 A HA 0.120 4.441 4.320 0.002 0.000 0.273 312 A C 1.266 178.835 177.584 -0.025 0.000 1.091 312 A CA -0.348 51.674 52.037 -0.026 0.000 0.817 312 A CB 0.626 19.579 19.000 -0.079 0.000 1.069 312 A HN 0.027 nan 8.150 nan 0.000 0.492 313 E N 0.060 120.272 120.200 0.020 0.000 2.058 313 E HA -0.160 4.192 4.350 0.002 0.000 0.194 313 E C -0.202 176.357 176.600 -0.069 0.000 0.997 313 E CA 1.066 57.483 56.400 0.028 0.000 0.801 313 E CB 0.037 29.758 29.700 0.035 0.000 0.746 313 E HN 0.667 nan 8.360 nan 0.000 0.450 314 D N -0.441 119.913 120.400 -0.076 0.000 2.441 314 D HA 0.195 4.836 4.640 0.002 0.000 0.221 314 D C 0.545 176.771 176.300 -0.123 0.000 1.156 314 D CA 0.113 54.061 54.000 -0.087 0.000 0.896 314 D CB 1.206 41.975 40.800 -0.052 0.000 1.028 314 D HN 0.036 nan 8.370 nan 0.000 0.509 315 A N 4.481 127.198 122.820 -0.171 0.000 1.883 315 A HA -0.239 4.082 4.320 0.002 0.000 0.217 315 A C 2.064 179.556 177.584 -0.153 0.000 1.186 315 A CA 1.251 53.167 52.037 -0.202 0.000 0.624 315 A CB -0.701 18.153 19.000 -0.244 0.000 0.822 315 A HN 0.805 nan 8.150 nan 0.000 0.444 316 H N -0.722 118.229 119.070 -0.199 0.000 2.352 316 H HA -0.119 4.438 4.556 0.002 0.000 0.299 316 H C 1.792 177.028 175.328 -0.154 0.000 1.097 316 H CA 1.966 57.899 56.048 -0.191 0.000 1.311 316 H CB 0.031 29.677 29.762 -0.194 0.000 1.377 316 H HN 0.394 nan 8.280 nan 0.000 0.504 317 Q N -0.023 119.759 119.800 -0.029 0.000 2.245 317 Q HA 0.070 4.411 4.340 0.002 0.000 0.201 317 Q C 2.377 178.309 176.000 -0.113 0.000 0.955 317 Q CA 0.834 56.604 55.803 -0.055 0.000 0.870 317 Q CB -0.204 28.533 28.738 -0.002 0.000 0.945 317 Q HN 0.537 nan 8.270 nan 0.000 0.461 318 A N 0.834 123.577 122.820 -0.128 0.000 1.855 318 A HA -0.141 4.180 4.320 0.002 0.000 0.215 318 A C 2.094 179.591 177.584 -0.145 0.000 1.191 318 A CA 1.227 53.187 52.037 -0.129 0.000 0.613 318 A CB -0.661 18.254 19.000 -0.142 0.000 0.829 318 A HN 0.332 nan 8.150 nan 0.000 0.442 319 L N -0.572 120.540 121.223 -0.185 0.000 2.017 319 L HA -0.130 4.212 4.340 0.002 0.000 0.208 319 L C 2.237 178.988 176.870 -0.198 0.000 1.073 319 L CA 2.106 56.829 54.840 -0.194 0.000 0.745 319 L CB -0.714 41.208 42.059 -0.230 0.000 0.894 319 L HN 0.347 nan 8.230 nan 0.000 0.432 320 L N -0.055 121.015 121.223 -0.254 0.000 2.013 320 L HA -0.252 4.089 4.340 0.002 0.000 0.212 320 L C 2.406 179.205 176.870 -0.120 0.000 1.073 320 L CA 2.026 56.736 54.840 -0.215 0.000 0.753 320 L CB -0.952 40.958 42.059 -0.247 0.000 0.890 320 L HN 0.441 nan 8.230 nan 0.000 0.432 321 E N -1.324 118.816 120.200 -0.101 0.000 2.085 321 E HA -0.207 4.145 4.350 0.002 0.000 0.194 321 E C 1.951 178.526 176.600 -0.042 0.000 0.994 321 E CA 1.826 58.191 56.400 -0.060 0.000 0.801 321 E CB -0.140 29.526 29.700 -0.057 0.000 0.743 321 E HN 0.568 nan 8.360 nan 0.000 0.453 322 T N 0.727 115.245 114.554 -0.061 0.000 2.708 322 T HA -0.139 4.213 4.350 0.002 0.000 0.266 322 T C 1.667 176.365 174.700 -0.004 0.000 1.037 322 T CA 1.030 63.105 62.100 -0.041 0.000 1.146 322 T CB -0.041 68.778 68.868 -0.080 0.000 0.865 322 T HN 0.095 nan 8.240 nan 0.000 0.435 323 M N 1.143 120.720 119.600 -0.038 0.000 2.358 323 M HA 0.015 4.496 4.480 0.002 0.000 0.264 323 M C 2.120 178.505 176.300 0.141 0.000 1.064 323 M CA 1.246 56.558 55.300 0.020 0.000 1.093 323 M CB -0.928 31.637 32.600 -0.057 0.000 1.401 323 M HN 0.321 nan 8.290 nan 0.000 0.440 324 Q N -0.396 119.441 119.800 0.062 0.000 2.263 324 Q HA 0.018 4.359 4.340 0.002 0.000 0.196 324 Q C 1.802 177.833 176.000 0.052 0.000 0.965 324 Q CA 0.708 56.544 55.803 0.054 0.000 0.851 324 Q CB 0.000 28.745 28.738 0.011 0.000 0.948 324 Q HN 0.538 nan 8.270 nan 0.000 0.516 325 N N 1.145 119.867 118.700 0.036 0.000 2.092 325 N HA -0.094 4.647 4.740 0.002 0.000 0.189 325 N C 1.462 177.008 175.510 0.059 0.000 1.040 325 N CA 1.046 54.116 53.050 0.033 0.000 0.845 325 N CB -0.104 38.393 38.487 0.018 0.000 1.017 325 N HN 0.076 nan 8.380 nan 0.000 0.426 326 K N -0.453 119.993 120.400 0.076 0.000 2.459 326 K HA 0.080 4.401 4.320 0.002 0.000 0.193 326 K C 0.984 177.698 176.600 0.188 0.000 1.030 326 K CA 0.141 56.490 56.287 0.102 0.000 1.026 326 K CB 0.114 32.650 32.500 0.060 0.000 0.809 326 K HN 0.173 nan 8.250 nan 0.000 0.504 327 F N -0.031 119.913 119.950 -0.010 0.000 2.282 327 F HA 0.237 4.766 4.527 0.002 0.000 0.255 327 F C 1.833 177.622 175.800 -0.018 0.000 0.959 327 F CA -0.279 57.715 58.000 -0.010 0.000 1.170 327 F CB -0.311 38.682 39.000 -0.012 0.000 1.376 327 F HN -0.284 nan 8.300 nan 0.000 0.709 328 I N 0.188 120.783 120.570 0.041 0.000 2.208 328 I HA -0.290 3.882 4.170 0.002 0.000 0.245 328 I C 1.470 177.520 176.117 -0.111 0.000 1.097 328 I CA 1.875 63.113 61.300 -0.103 0.000 1.363 328 I CB -0.400 37.613 38.000 0.022 0.000 1.051 328 I HN 0.152 nan 8.210 nan 0.000 0.413 329 S N -0.438 115.236 115.700 -0.043 0.000 2.557 329 S HA 0.092 4.563 4.470 0.002 0.000 0.223 329 S C 0.717 175.297 174.600 -0.033 0.000 0.969 329 S CA -0.230 57.944 58.200 -0.044 0.000 0.927 329 S CB 0.111 63.299 63.200 -0.021 0.000 0.806 329 S HN 0.312 nan 8.310 nan 0.000 0.489 330 S N 3.258 118.948 115.700 -0.017 0.000 2.673 330 S HA 0.042 4.513 4.470 0.002 0.000 0.308 330 S C -1.506 173.101 174.600 0.011 0.000 1.246 330 S CA -0.989 57.242 58.200 0.052 0.000 1.077 330 S CB 0.575 63.837 63.200 0.103 0.000 0.814 330 S HN 0.092 nan 8.310 nan 0.000 0.503 331 P HA -0.121 nan 4.420 nan 0.000 0.217 331 P C 0.705 177.853 177.300 -0.253 0.000 1.151 331 P CA 1.366 64.351 63.100 -0.193 0.000 0.849 331 P CB -0.031 31.473 31.700 -0.328 0.000 0.787 332 F N -1.783 118.136 119.950 -0.052 0.000 2.664 332 F HA -0.014 4.514 4.527 0.002 0.000 0.297 332 F C 1.621 177.377 175.800 -0.075 0.000 1.164 332 F CA 0.956 58.926 58.000 -0.049 0.000 1.472 332 F CB -0.553 38.428 39.000 -0.032 0.000 1.108 332 F HN -0.088 nan 8.300 nan 0.000 0.596 333 L N -1.467 119.753 121.223 -0.005 0.000 3.410 333 L HA 0.344 4.685 4.340 0.002 0.000 0.309 333 L C 1.889 178.678 176.870 -0.135 0.000 1.254 333 L CA 0.041 54.815 54.840 -0.111 0.000 1.048 333 L CB -0.107 41.797 42.059 -0.258 0.000 1.442 333 L HN -0.001 nan 8.230 nan 0.000 0.615 334 A N -0.023 122.734 122.820 -0.106 0.000 2.076 334 A HA -0.121 4.200 4.320 0.002 0.000 0.220 334 A C 2.003 179.539 177.584 -0.081 0.000 1.160 334 A CA 1.758 53.736 52.037 -0.098 0.000 0.653 334 A CB -0.205 18.736 19.000 -0.098 0.000 0.801 334 A HN 0.356 nan 8.150 nan 0.000 0.455 335 S N 0.271 115.929 115.700 -0.070 0.000 2.671 335 S HA 0.129 4.600 4.470 0.002 0.000 0.220 335 S C 0.188 174.763 174.600 -0.041 0.000 0.951 335 S CA -0.137 58.035 58.200 -0.047 0.000 0.932 335 S CB 0.011 63.191 63.200 -0.032 0.000 0.777 335 S HN 0.503 nan 8.310 nan 0.000 0.508 336 E N 1.662 121.819 120.200 -0.072 0.000 2.250 336 E HA 0.266 4.617 4.350 0.002 0.000 0.269 336 E C -0.705 175.863 176.600 -0.053 0.000 1.018 336 E CA -0.419 55.940 56.400 -0.068 0.000 0.873 336 E CB 1.048 30.638 29.700 -0.183 0.000 1.134 336 E HN -0.044 nan 8.360 nan 0.000 0.403 337 D N 0.290 120.682 120.400 -0.014 0.000 3.088 337 D HA 0.378 5.019 4.640 0.002 0.000 0.310 337 D C -0.640 175.670 176.300 0.016 0.000 1.351 337 D CA -0.074 53.926 54.000 0.000 0.000 0.921 337 D CB -0.266 40.544 40.800 0.017 0.000 1.045 337 D HN 0.596 nan 8.370 nan 0.000 0.504 338 G N -0.333 108.456 108.800 -0.019 0.000 2.653 338 G HA2 0.077 4.038 3.960 0.002 0.000 0.656 338 G HA3 0.077 4.038 3.960 0.002 0.000 0.656 338 G C -1.320 173.549 174.900 -0.052 0.000 1.419 338 G CA -0.770 44.334 45.100 0.006 0.000 0.862 338 G HN 0.167 nan 8.290 nan 0.000 0.639 339 V N 2.792 122.641 119.914 -0.108 0.000 2.350 339 V HA 0.646 4.767 4.120 0.002 0.000 0.285 339 V C 0.358 176.494 176.094 0.071 0.000 1.014 339 V CA -0.600 61.529 62.300 -0.285 0.000 0.831 339 V CB 1.213 32.667 31.823 -0.614 0.000 1.000 339 V HN 0.676 nan 8.190 nan 0.000 0.433 340 L N 4.678 126.130 121.223 0.382 0.000 2.322 340 L HA 1.009 5.350 4.340 0.002 0.000 0.281 340 L C 0.540 177.715 176.870 0.508 0.000 1.014 340 L CA -0.056 55.028 54.840 0.406 0.000 0.815 340 L CB 1.886 44.120 42.059 0.292 0.000 1.247 340 L HN 0.818 nan 8.230 nan 0.000 0.421 341 G N 1.175 110.261 108.800 0.477 0.000 2.338 341 G HA2 0.567 4.528 3.960 0.002 0.000 0.295 341 G HA3 0.567 4.528 3.960 0.002 0.000 0.295 341 G C -1.596 173.373 174.900 0.115 0.000 1.461 341 G CA -0.068 45.221 45.100 0.316 0.000 0.817 341 G HN 0.806 nan 8.290 nan 0.000 0.556 342 G N -1.639 107.146 108.800 -0.026 0.000 2.704 342 G HA2 0.982 4.943 3.960 0.002 0.000 0.293 342 G HA3 0.982 4.943 3.960 0.002 0.000 0.293 342 G C -0.909 173.903 174.900 -0.146 0.000 1.421 342 G CA 0.227 45.298 45.100 -0.048 0.000 0.870 342 G HN 2.054 nan 8.290 nan 0.000 0.492 343 V N -1.419 118.440 119.914 -0.091 0.000 3.087 343 V HA 0.870 4.991 4.120 0.002 0.000 0.306 343 V C -0.497 175.631 176.094 0.057 0.000 1.187 343 V CA -1.196 61.063 62.300 -0.068 0.000 0.999 343 V CB 1.558 33.328 31.823 -0.087 0.000 1.049 343 V HN 1.232 nan 8.190 nan 0.000 0.431 344 I N 2.087 122.726 120.570 0.116 0.000 2.603 344 I HA 0.998 5.169 4.170 0.002 0.000 0.300 344 I C -0.397 175.835 176.117 0.192 0.000 1.017 344 I CA -1.135 60.308 61.300 0.238 0.000 1.098 344 I CB 1.989 40.167 38.000 0.297 0.000 1.279 344 I HN 0.891 nan 8.210 nan 0.000 0.437 345 V N 3.686 123.724 119.914 0.207 0.000 2.971 345 V HA 0.734 4.855 4.120 0.002 0.000 0.309 345 V C -1.401 174.811 176.094 0.196 0.000 1.130 345 V CA -0.778 61.615 62.300 0.154 0.000 0.964 345 V CB 1.910 33.768 31.823 0.059 0.000 1.029 345 V HN 0.972 nan 8.190 nan 0.000 0.427 346 L N 3.104 124.432 121.223 0.176 0.000 2.408 346 L HA 0.815 5.156 4.340 0.002 0.000 0.268 346 L C -0.685 176.248 176.870 0.106 0.000 0.986 346 L CA -0.726 54.228 54.840 0.190 0.000 0.820 346 L CB 1.881 44.102 42.059 0.270 0.000 1.303 346 L HN 1.019 nan 8.230 nan 0.000 0.411 347 R N 3.272 123.802 120.500 0.050 0.000 2.575 347 R HA 0.415 4.757 4.340 0.002 0.000 0.292 347 R C -1.401 174.929 176.300 0.050 0.000 1.246 347 R CA -0.253 55.864 56.100 0.029 0.000 0.973 347 R CB 1.445 31.690 30.300 -0.092 0.000 1.187 347 R HN 0.793 nan 8.270 nan 0.000 0.478 348 S N 2.938 118.699 115.700 0.102 0.000 2.475 348 S HA 0.605 5.077 4.470 0.002 0.000 0.298 348 S C 0.405 175.093 174.600 0.147 0.000 1.119 348 S CA -0.725 57.534 58.200 0.099 0.000 1.085 348 S CB 1.195 64.443 63.200 0.080 0.000 1.028 348 S HN 0.710 nan 8.310 nan 0.000 0.489 365 L N 5.727 126.969 121.223 0.032 0.000 2.276 365 L HA 0.814 5.155 4.340 0.002 0.000 0.286 365 L C -0.962 175.910 176.870 0.003 0.000 1.061 365 L CA -0.062 54.787 54.840 0.015 0.000 0.807 365 L CB 1.552 43.622 42.059 0.018 0.000 1.177 365 L HN 0.377 nan 8.230 nan 0.000 0.429 366 V N 4.806 124.692 119.914 -0.046 0.000 2.444 366 V HA 0.469 4.590 4.120 0.002 0.000 0.294 366 V C -0.407 175.591 176.094 -0.159 0.000 1.022 366 V CA -0.712 61.527 62.300 -0.101 0.000 0.850 366 V CB 1.355 33.055 31.823 -0.206 0.000 0.992 366 V HN 0.750 nan 8.190 nan 0.000 0.426 367 E N 4.886 124.998 120.200 -0.146 0.000 2.151 367 E HA 0.641 4.992 4.350 0.002 0.000 0.275 367 E C -1.274 175.222 176.600 -0.174 0.000 0.936 367 E CA -0.497 55.753 56.400 -0.249 0.000 0.777 367 E CB 2.152 31.715 29.700 -0.228 0.000 1.108 367 E HN 0.645 nan 8.360 nan 0.000 0.401 368 F N 1.374 121.199 119.950 -0.209 0.000 2.540 368 F HA 0.751 5.279 4.527 0.002 0.000 0.317 368 F C -1.499 174.216 175.800 -0.141 0.000 1.104 368 F CA -1.168 56.773 58.000 -0.099 0.000 0.913 368 F CB 0.699 39.708 39.000 0.015 0.000 1.170 368 F HN 0.166 nan 8.300 nan 0.000 0.450 369 L N 2.137 123.404 121.223 0.073 0.000 2.403 369 L HA 0.749 5.091 4.340 0.002 0.000 0.253 369 L C -1.473 175.451 176.870 0.091 0.000 1.045 369 L CA -0.624 54.111 54.840 -0.175 0.000 0.845 369 L CB 2.033 43.928 42.059 -0.273 0.000 1.447 369 L HN 0.928 nan 8.230 nan 0.000 0.411 370 W N -0.746 120.586 121.300 0.055 0.000 3.167 370 W HA 0.876 5.537 4.660 0.002 0.000 0.324 370 W C -1.089 175.436 176.519 0.010 0.000 1.230 370 W CA -1.051 56.330 57.345 0.061 0.000 1.184 370 W CB 1.459 31.000 29.460 0.135 0.000 1.414 370 W HN 0.535 nan 8.180 nan 0.000 0.551 371 S N 1.402 117.214 115.700 0.186 0.000 2.533 371 S HA 0.725 5.196 4.470 0.002 0.000 0.271 371 S C -1.539 173.107 174.600 0.076 0.000 1.143 371 S CA -0.609 57.600 58.200 0.015 0.000 0.891 371 S CB 0.587 63.712 63.200 -0.125 0.000 1.105 371 S HN 1.064 nan 8.310 nan 0.000 0.468 372 H N -0.585 118.514 119.070 0.049 0.000 3.008 372 H HA 0.655 5.212 4.556 0.002 0.000 0.354 372 H C 0.190 175.565 175.328 0.078 0.000 1.252 372 H CA -0.299 55.775 56.048 0.043 0.000 1.117 372 H CB 1.145 30.940 29.762 0.056 0.000 1.857 372 H HN 0.420 nan 8.280 nan 0.000 0.547 373 T N -1.880 112.842 114.554 0.280 0.000 3.084 373 T HA 0.211 4.562 4.350 0.002 0.000 0.270 373 T C 0.312 175.180 174.700 0.280 0.000 1.008 373 T CA 0.311 62.562 62.100 0.251 0.000 0.900 373 T CB -0.699 68.374 68.868 0.340 0.000 1.084 373 T HN 0.885 nan 8.240 nan 0.000 0.538 374 T N -0.446 114.319 114.554 0.351 0.000 2.902 374 T HA 0.435 4.786 4.350 0.002 0.000 0.280 374 T C 0.970 175.741 174.700 0.119 0.000 0.992 374 T CA -0.744 61.504 62.100 0.246 0.000 1.015 374 T CB 1.721 70.721 68.868 0.219 0.000 1.044 374 T HN 0.186 nan 8.240 nan 0.000 0.520 375 E N 0.725 120.794 120.200 -0.218 0.000 2.160 375 E HA -0.017 4.335 4.350 0.002 0.000 0.195 375 E C 0.872 177.414 176.600 -0.096 0.000 0.991 375 E CA 1.148 57.424 56.400 -0.207 0.000 0.810 375 E CB -0.032 29.419 29.700 -0.416 0.000 0.742 375 E HN 0.795 nan 8.360 nan 0.000 0.466 376 S N -0.723 114.856 115.700 -0.202 0.000 2.625 376 S HA 0.621 5.092 4.470 0.002 0.000 0.271 376 S C -0.873 173.390 174.600 -0.563 0.000 1.161 376 S CA -1.108 56.870 58.200 -0.370 0.000 0.820 376 S CB 2.213 65.335 63.200 -0.130 0.000 1.137 376 S HN 0.103 nan 8.310 nan 0.000 0.470 377 M N 1.521 120.779 119.600 -0.570 0.000 2.333 377 M HA 0.500 4.981 4.480 0.002 0.000 0.286 377 M C -1.933 174.171 176.300 -0.327 0.000 1.113 377 M CA -0.466 54.576 55.300 -0.431 0.000 0.959 377 M CB 1.639 33.966 32.600 -0.455 0.000 1.776 377 M HN 1.118 nan 8.290 nan 0.000 0.492 378 C N 5.842 124.971 119.300 -0.285 0.000 2.350 378 C HA 0.955 5.417 4.460 0.002 0.000 0.348 378 C C -0.547 174.323 174.990 -0.198 0.000 1.260 378 C CA 0.011 58.884 59.018 -0.241 0.000 1.966 378 C CB 0.526 28.155 27.740 -0.186 0.000 2.380 378 C HN 0.809 nan 8.230 nan 0.000 0.535 379 V N 3.389 123.161 119.914 -0.237 0.000 3.114 379 V HA 1.051 5.172 4.120 0.002 0.000 0.308 379 V C -0.261 175.762 176.094 -0.119 0.000 1.168 379 V CA 0.060 62.236 62.300 -0.206 0.000 1.015 379 V CB 1.386 32.921 31.823 -0.480 0.000 1.050 379 V HN 1.364 nan 8.190 nan 0.000 0.433 380 G N 1.230 110.005 108.800 -0.042 0.000 2.706 380 G HA2 0.818 4.779 3.960 0.002 0.000 0.297 380 G HA3 0.818 4.779 3.960 0.002 0.000 0.297 380 G C -1.737 173.172 174.900 0.015 0.000 1.403 380 G CA -0.440 44.626 45.100 -0.056 0.000 0.954 380 G HN 1.911 nan 8.290 nan 0.000 0.500 381 Y N -1.083 119.093 120.300 -0.206 0.000 2.638 381 Y HA 0.867 5.419 4.550 0.002 0.000 0.335 381 Y C -0.631 175.076 175.900 -0.321 0.000 1.155 381 Y CA -2.013 55.866 58.100 -0.369 0.000 1.046 381 Y CB 2.161 40.360 38.460 -0.435 0.000 1.303 381 Y HN 0.841 nan 8.280 nan 0.000 0.460 382 M N 2.068 121.446 119.600 -0.370 0.000 2.484 382 M HA 0.486 4.967 4.480 0.002 0.000 0.292 382 M C -1.854 174.336 176.300 -0.182 0.000 1.123 382 M CA -0.310 54.863 55.300 -0.213 0.000 0.910 382 M CB 2.132 34.617 32.600 -0.192 0.000 1.782 382 M HN 0.917 nan 8.290 nan 0.000 0.512 383 S N 1.762 117.517 115.700 0.092 0.000 2.652 383 S HA 0.773 5.244 4.470 0.002 0.000 0.270 383 S C 0.894 175.551 174.600 0.094 0.000 1.243 383 S CA 0.255 58.588 58.200 0.221 0.000 0.999 383 S CB 1.600 64.975 63.200 0.292 0.000 0.973 383 S HN 0.880 nan 8.310 nan 0.000 0.544 384 A N 2.039 124.926 122.820 0.111 0.000 2.123 384 A HA 0.179 4.500 4.320 0.002 0.000 0.214 384 A C 1.247 178.870 177.584 0.065 0.000 1.152 384 A CA 0.524 52.602 52.037 0.068 0.000 0.728 384 A CB -0.240 18.808 19.000 0.080 0.000 0.814 384 A HN 0.816 nan 8.150 nan 0.000 0.464 385 Q N -0.842 119.009 119.800 0.085 0.000 2.241 385 Q HA 0.222 4.563 4.340 0.002 0.000 0.296 385 Q C 0.093 176.136 176.000 0.072 0.000 0.889 385 Q CA 0.185 56.030 55.803 0.070 0.000 1.089 385 Q CB 0.561 29.344 28.738 0.075 0.000 1.195 385 Q HN 0.614 nan 8.270 nan 0.000 0.451 386 D N -0.463 119.977 120.400 0.067 0.000 2.602 386 D HA 0.180 4.821 4.640 0.002 0.000 0.284 386 D C 0.327 176.648 176.300 0.034 0.000 1.065 386 D CA 0.944 54.982 54.000 0.063 0.000 0.923 386 D CB 0.607 41.459 40.800 0.087 0.000 1.373 386 D HN 0.250 nan 8.370 nan 0.000 0.492 387 G N 1.586 110.397 108.800 0.018 0.000 2.825 387 G HA2 -0.182 3.779 3.960 0.002 0.000 0.686 387 G HA3 -0.182 3.779 3.960 0.002 0.000 0.686 387 G C -0.722 174.172 174.900 -0.010 0.000 1.362 387 G CA 0.043 45.145 45.100 0.004 0.000 0.975 387 G HN 0.403 nan 8.290 nan 0.000 0.594 388 K N -0.969 119.418 120.400 -0.022 0.000 7.156 388 K HA 0.070 4.391 4.320 0.002 0.000 0.723 388 K C 0.964 177.524 176.600 -0.067 0.000 2.501 388 K CA 0.871 57.137 56.287 -0.036 0.000 1.807 388 K CB -0.676 31.810 32.500 -0.023 0.000 1.947 388 K HN 2.173 nan 8.250 nan 0.000 0.300 389 A N 3.929 126.692 122.820 -0.094 0.000 2.251 389 A HA 0.496 4.817 4.320 0.002 0.000 0.278 389 A C -0.324 177.137 177.584 -0.204 0.000 1.206 389 A CA 0.229 52.171 52.037 -0.158 0.000 0.822 389 A CB 0.473 19.380 19.000 -0.155 0.000 1.187 389 A HN 0.562 nan 8.150 nan 0.000 0.504 390 K N -0.019 120.175 120.400 -0.343 0.000 2.553 390 K HA 0.478 4.799 4.320 0.002 0.000 0.250 390 K C -1.202 175.162 176.600 -0.393 0.000 0.953 390 K CA -0.353 55.691 56.287 -0.405 0.000 0.800 390 K CB 2.103 34.201 32.500 -0.670 0.000 1.243 390 K HN 0.856 nan 8.250 nan 0.000 0.435 391 T N -0.547 113.901 114.554 -0.177 0.000 2.885 391 T HA 0.537 4.888 4.350 0.002 0.000 0.285 391 T C -0.915 173.808 174.700 0.037 0.000 1.019 391 T CA -0.680 61.370 62.100 -0.083 0.000 1.010 391 T CB 1.483 70.323 68.868 -0.045 0.000 1.022 391 T HN 0.728 nan 8.240 nan 0.000 0.466 392 H N 1.223 120.242 119.070 -0.085 0.000 2.996 392 H HA 0.574 5.131 4.556 0.002 0.000 0.368 392 H C -1.658 173.617 175.328 -0.088 0.000 1.185 392 H CA -1.210 54.810 56.048 -0.047 0.000 1.160 392 H CB 1.312 31.076 29.762 0.004 0.000 1.820 392 H HN 0.635 nan 8.280 nan 0.000 0.547 393 I N 3.693 123.786 120.570 -0.795 0.000 2.328 393 I HA 0.194 4.365 4.170 0.002 0.000 0.287 393 I C 0.199 175.798 176.117 -0.863 0.000 1.012 393 I CA -0.207 60.736 61.300 -0.595 0.000 1.195 393 I CB 0.741 38.598 38.000 -0.237 0.000 1.350 393 I HN 0.528 nan 8.210 nan 0.000 0.464 394 S N 7.979 123.390 115.700 -0.482 0.000 2.489 394 S HA 0.491 4.963 4.470 0.002 0.000 0.277 394 S C -0.088 174.575 174.600 0.106 0.000 1.230 394 S CA -0.518 57.721 58.200 0.065 0.000 1.053 394 S CB 0.443 63.935 63.200 0.486 0.000 0.955 394 S HN 0.475 nan 8.310 nan 0.000 0.488 395 R N 3.669 124.269 120.500 0.166 0.000 2.750 395 R HA 0.447 4.789 4.340 0.002 0.000 0.281 395 R C -0.708 175.695 176.300 0.172 0.000 0.972 395 R CA -0.862 55.288 56.100 0.083 0.000 0.912 395 R CB 1.292 31.519 30.300 -0.121 0.000 1.187 395 R HN 0.577 nan 8.270 nan 0.000 0.464 396 L N 2.943 124.256 121.223 0.149 0.000 2.439 396 L HA 0.225 4.566 4.340 0.002 0.000 0.269 396 L C -1.775 175.108 176.870 0.021 0.000 1.179 396 L CA -1.669 53.210 54.840 0.066 0.000 0.828 396 L CB 0.285 42.371 42.059 0.046 0.000 1.106 396 L HN 0.213 nan 8.230 nan 0.000 0.467 397 P HA 0.015 nan 4.420 nan 0.000 0.266 397 P C -2.439 174.862 177.300 0.002 0.000 1.186 397 P CA -0.584 62.521 63.100 0.008 0.000 0.767 397 P CB -0.179 31.522 31.700 0.002 0.000 0.820 398 P HA 0.063 nan 4.420 nan 0.000 0.266 398 P C 1.052 178.352 177.300 0.001 0.000 1.195 398 P CA 1.249 64.349 63.100 0.000 0.000 0.768 398 P CB 0.199 31.901 31.700 0.004 0.000 0.838 399 G N 1.876 110.676 108.800 0.000 0.000 2.304 399 G HA2 -0.270 3.691 3.960 0.002 0.000 0.252 399 G HA3 -0.270 3.691 3.960 0.002 0.000 0.252 399 G C 0.481 175.382 174.900 0.001 0.000 1.014 399 G CA 0.079 45.180 45.100 0.002 0.000 0.619 399 G HN 0.871 nan 8.290 nan 0.000 0.525 400 A N 0.703 123.523 122.820 -0.001 0.000 2.454 400 A HA 0.611 4.933 4.320 0.002 0.000 0.260 400 A C 0.727 178.310 177.584 -0.001 0.000 1.106 400 A CA 0.433 52.470 52.037 -0.000 0.000 0.780 400 A CB 0.647 19.646 19.000 -0.002 0.000 1.044 400 A HN 1.243 nan 8.150 nan 0.000 0.498 401 V N 2.588 122.506 119.914 0.007 0.000 2.555 401 V HA 0.374 4.495 4.120 0.002 0.000 0.286 401 V C 1.113 177.220 176.094 0.020 0.000 1.044 401 V CA -0.123 62.185 62.300 0.013 0.000 1.026 401 V CB 0.551 32.387 31.823 0.022 0.000 0.981 401 V HN 1.074 nan 8.190 nan 0.000 0.480 402 A N 4.049 126.875 122.820 0.011 0.000 2.520 402 A HA 0.516 4.838 4.320 0.002 0.000 0.245 402 A C 1.504 179.157 177.584 0.115 0.000 1.072 402 A CA 0.513 52.567 52.037 0.028 0.000 0.761 402 A CB -0.459 18.482 19.000 -0.098 0.000 1.004 402 A HN 2.215 nan 8.150 nan 0.000 0.499 403 G N 1.080 109.964 108.800 0.140 0.000 2.159 403 G HA2 -0.211 3.750 3.960 0.002 0.000 0.256 403 G HA3 -0.211 3.750 3.960 0.002 0.000 0.256 403 G C 0.509 175.447 174.900 0.063 0.000 0.977 403 G CA 0.666 45.847 45.100 0.134 0.000 0.652 403 G HN 0.724 nan 8.290 nan 0.000 0.531 404 Q N -0.645 119.187 119.800 0.054 0.000 2.157 404 Q HA 0.281 4.622 4.340 0.002 0.000 0.235 404 Q C 0.918 176.933 176.000 0.024 0.000 0.803 404 Q CA 1.141 56.959 55.803 0.025 0.000 0.967 404 Q CB 1.177 29.927 28.738 0.020 0.000 1.150 404 Q HN 1.022 nan 8.270 nan 0.000 0.482 405 S N -1.329 114.393 115.700 0.037 0.000 2.685 405 S HA 0.809 5.280 4.470 0.002 0.000 0.282 405 S C -0.423 174.190 174.600 0.022 0.000 1.159 405 S CA -0.746 57.467 58.200 0.022 0.000 0.833 405 S CB 2.153 65.358 63.200 0.008 0.000 1.151 405 S HN -0.136 nan 8.310 nan 0.000 0.485 406 V N 0.248 120.154 119.914 -0.014 0.000 2.735 406 V HA 0.906 5.027 4.120 0.002 0.000 0.310 406 V C -0.054 175.968 176.094 -0.121 0.000 1.061 406 V CA -0.588 61.677 62.300 -0.059 0.000 0.913 406 V CB 1.392 33.181 31.823 -0.056 0.000 1.005 406 V HN 1.325 nan 8.190 nan 0.000 0.428 407 A N 4.225 126.898 122.820 -0.244 0.000 2.355 407 A HA 0.988 5.310 4.320 0.002 0.000 0.324 407 A C -0.948 176.481 177.584 -0.258 0.000 1.117 407 A CA -0.682 51.195 52.037 -0.266 0.000 0.785 407 A CB 1.433 20.165 19.000 -0.446 0.000 1.254 407 A HN 1.096 nan 8.150 nan 0.000 0.453 408 I N 0.578 121.041 120.570 -0.177 0.000 2.753 408 I HA 0.520 4.691 4.170 0.002 0.000 0.291 408 I C -1.491 174.470 176.117 -0.261 0.000 1.425 408 I CA -0.118 61.032 61.300 -0.250 0.000 1.039 408 I CB 1.773 39.583 38.000 -0.317 0.000 1.349 408 I HN 0.886 nan 8.210 nan 0.000 0.430 409 E N 4.389 124.242 120.200 -0.577 0.000 2.445 409 E HA 0.818 5.170 4.350 0.002 0.000 0.279 409 E C -0.940 174.992 176.600 -1.112 0.000 1.018 409 E CA -1.097 54.907 56.400 -0.660 0.000 0.816 409 E CB 2.594 32.010 29.700 -0.472 0.000 1.356 409 E HN 0.938 nan 8.360 nan 0.000 0.462 410 G N -0.867 107.423 108.800 -0.849 0.000 2.324 410 G HA2 0.533 4.494 3.960 0.002 0.000 0.293 410 G HA3 0.533 4.494 3.960 0.002 0.000 0.293 410 G C -1.272 173.191 174.900 -0.729 0.000 1.297 410 G CA -0.121 44.452 45.100 -0.878 0.000 0.853 410 G HN 0.744 nan 8.290 nan 0.000 0.535 411 G N -1.818 106.269 108.800 -1.188 0.000 2.623 411 G HA2 0.818 4.779 3.960 0.002 0.000 0.290 411 G HA3 0.818 4.779 3.960 0.002 0.000 0.290 411 G C -0.426 173.877 174.900 -0.995 0.000 1.437 411 G CA 0.523 45.112 45.100 -0.852 0.000 0.798 411 G HN 1.955 nan 8.290 nan 0.000 0.488 412 V N -2.778 116.856 119.914 -0.466 0.000 3.036 412 V HA 0.798 4.919 4.120 0.002 0.000 0.308 412 V C 0.252 176.282 176.094 -0.105 0.000 1.070 412 V CA -0.744 61.379 62.300 -0.294 0.000 1.056 412 V CB 1.217 32.938 31.823 -0.169 0.000 1.084 412 V HN 1.588 nan 8.190 nan 0.000 0.471 413 C N 3.956 123.227 119.300 -0.048 0.000 3.044 413 C HA 0.432 4.893 4.460 0.002 0.000 0.382 413 C C -0.147 174.852 174.990 0.014 0.000 1.071 413 C CA -0.557 58.491 59.018 0.049 0.000 1.296 413 C CB 0.065 27.884 27.740 0.132 0.000 1.730 413 C HN 1.079 nan 8.230 nan 0.000 0.513 414 R N 3.311 123.832 120.500 0.035 0.000 2.401 414 R HA 0.444 4.785 4.340 0.002 0.000 0.299 414 R C -0.815 175.522 176.300 0.061 0.000 1.064 414 R CA -0.192 55.930 56.100 0.036 0.000 1.000 414 R CB 0.668 30.987 30.300 0.032 0.000 0.973 414 R HN 0.544 nan 8.270 nan 0.000 0.438 415 L N 3.976 125.237 121.223 0.063 0.000 2.265 415 L HA 0.232 4.573 4.340 0.002 0.000 0.289 415 L C 0.297 177.210 176.870 0.071 0.000 1.033 415 L CA 0.166 55.057 54.840 0.085 0.000 0.814 415 L CB 1.264 43.385 42.059 0.104 0.000 1.203 415 L HN 0.564 nan 8.230 nan 0.000 0.423 416 E N 0.000 120.240 120.200 0.067 0.000 2.725 416 E HA 0.000 4.351 4.350 0.002 0.000 0.291 416 E CA 0.000 56.431 56.400 0.052 0.000 0.976 416 E CB 0.000 29.726 29.700 0.044 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440