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_B DATA FIRST_RESID 41 DATA SEQUENCE GGFVLVHAGA GYHSESKAKE YKHVCKRACQ KAIEKLQAGA LATDAVTAAL DATA SEQUENCE VELEDSPFTN AGMGSNLNLL GEIECDASIM DGKSLNFGAV GALSGIKNPV DATA SEQUENCE SVANRLLCEG QKGKLSXXRI PPCFLVGEGA YRWAVDHGIP SCXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXSVGAVVV DATA SEQUENCE DHEGNVAAAV SSGGLALKHP GRVGQAALYG CGCWAENTGA HNPYSTAVST DATA SEQUENCE SGCGEHLVRT ILARECSHAL QAEDAHQALL ETMQNKFISS PFLASEDGVL DATA SEQUENCE GGVIVLRSCR CXXXXXXXXX XQTLLVEFLW 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 3.958 3.960 -0.003 0.000 0.244 41 G C 0.000 175.012 174.900 0.187 0.000 0.946 41 G CA 0.000 45.210 45.100 0.184 0.000 0.502 42 G N -1.857 107.039 108.800 0.160 0.000 2.327 42 G HA2 0.596 4.554 3.960 -0.003 0.000 0.291 42 G HA3 0.596 4.554 3.960 -0.003 0.000 0.291 42 G C -2.059 172.977 174.900 0.227 0.000 1.290 42 G CA 0.092 45.288 45.100 0.160 0.000 0.857 42 G HN 1.752 nan 8.290 nan 0.000 0.520 43 F N -0.686 119.286 119.950 0.038 0.000 2.629 43 F HA 0.868 5.393 4.527 -0.003 0.000 0.316 43 F C -1.028 174.775 175.800 0.004 0.000 1.081 43 F CA -0.997 57.017 58.000 0.024 0.000 0.954 43 F CB 2.287 41.311 39.000 0.039 0.000 1.337 43 F HN 0.867 nan 8.300 nan 0.000 0.474 44 V N 5.023 124.120 119.914 -1.362 0.000 2.969 44 V HA 0.768 4.886 4.120 -0.003 0.000 0.304 44 V C -2.386 173.085 176.094 -1.038 0.000 1.192 44 V CA -0.590 61.184 62.300 -0.877 0.000 0.962 44 V CB 1.997 33.568 31.823 -0.421 0.000 1.045 44 V HN 0.880 nan 8.190 nan 0.000 0.428 45 L N 7.269 128.215 121.223 -0.463 0.000 2.436 45 L HA 0.942 5.280 4.340 -0.003 0.000 0.268 45 L C -0.754 176.097 176.870 -0.032 0.000 0.974 45 L CA -0.089 54.651 54.840 -0.168 0.000 0.826 45 L CB 1.971 44.063 42.059 0.056 0.000 1.291 45 L HN 0.854 nan 8.230 nan 0.000 0.406 46 V N 1.068 120.986 119.914 0.006 0.000 3.156 46 V HA 0.906 5.024 4.120 -0.003 0.000 0.310 46 V C -1.340 174.793 176.094 0.065 0.000 1.234 46 V CA -0.378 61.914 62.300 -0.013 0.000 1.065 46 V CB 1.978 33.747 31.823 -0.091 0.000 1.088 46 V HN 1.188 nan 8.190 nan 0.000 0.451 47 H N -0.834 118.228 119.070 -0.014 0.000 3.042 47 H HA 0.876 5.430 4.556 -0.003 0.000 0.346 47 H C -0.534 174.761 175.328 -0.055 0.000 1.294 47 H CA -0.301 55.723 56.048 -0.040 0.000 1.141 47 H CB 1.633 31.382 29.762 -0.021 0.000 1.872 47 H HN 1.076 nan 8.280 nan 0.000 0.541 48 A N 1.574 124.409 122.820 0.024 0.000 2.701 48 A HA 0.718 5.036 4.320 -0.003 0.000 0.297 48 A C 0.808 178.346 177.584 -0.077 0.000 1.197 48 A CA 0.123 52.124 52.037 -0.060 0.000 0.963 48 A CB -1.024 17.935 19.000 -0.068 0.000 1.175 48 A HN 1.828 nan 8.150 nan 0.000 0.531 49 G N -1.300 107.613 108.800 0.189 0.000 2.650 49 G HA2 0.491 4.449 3.960 -0.003 0.000 0.686 49 G HA3 0.491 4.449 3.960 -0.003 0.000 0.686 49 G C -0.425 174.401 174.900 -0.123 0.000 1.205 49 G CA -0.374 44.744 45.100 0.030 0.000 0.781 49 G HN 1.717 nan 8.290 nan 0.000 0.648 50 A N 0.548 123.277 122.820 -0.151 0.000 2.331 50 A HA 1.174 5.492 4.320 -0.003 0.000 0.320 50 A C 0.842 178.311 177.584 -0.193 0.000 1.138 50 A CA 0.798 52.714 52.037 -0.202 0.000 0.790 50 A CB 1.517 20.417 19.000 -0.167 0.000 1.206 50 A HN 2.792 nan 8.150 nan 0.000 0.470 51 G N 0.383 109.054 108.800 -0.214 0.000 2.593 51 G HA2 0.343 4.300 3.960 -0.003 0.000 0.103 51 G HA3 0.343 4.300 3.960 -0.003 0.000 0.103 51 G C -0.972 173.860 174.900 -0.114 0.000 1.103 51 G CA -0.629 44.325 45.100 -0.244 0.000 1.109 51 G HN 0.609 nan 8.290 nan 0.000 0.516 52 Y N 0.907 121.200 120.300 -0.013 0.000 2.397 52 Y HA 0.429 4.977 4.550 -0.003 0.000 0.335 52 Y C 0.763 176.692 175.900 0.048 0.000 1.213 52 Y CA -0.190 57.926 58.100 0.026 0.000 1.391 52 Y CB 0.805 39.285 38.460 0.032 0.000 1.293 52 Y HN 0.606 nan 8.280 nan 0.000 0.557 53 H N 1.640 120.809 119.070 0.165 0.000 2.604 53 H HA 0.212 4.766 4.556 -0.003 0.000 0.306 53 H C -0.718 174.678 175.328 0.113 0.000 1.075 53 H CA -0.436 55.669 56.048 0.094 0.000 1.357 53 H CB 1.088 30.881 29.762 0.051 0.000 1.426 53 H HN 0.464 nan 8.280 nan 0.000 0.470 54 S N 4.747 120.255 115.700 -0.319 0.000 2.505 54 S HA 0.183 4.651 4.470 -0.003 0.000 0.280 54 S C -0.442 173.917 174.600 -0.402 0.000 1.197 54 S CA -0.818 57.242 58.200 -0.233 0.000 1.138 54 S CB -0.211 62.989 63.200 0.000 0.000 1.010 54 S HN 0.825 nan 8.310 nan 0.000 0.480 55 E N 2.735 122.696 120.200 -0.398 0.000 2.437 55 E HA 0.330 4.678 4.350 -0.003 0.000 0.263 55 E C 1.467 177.974 176.600 -0.156 0.000 1.030 55 E CA 0.953 57.220 56.400 -0.223 0.000 0.934 55 E CB 0.373 30.048 29.700 -0.042 0.000 0.943 55 E HN 0.980 nan 8.360 nan 0.000 0.444 56 S N 2.418 118.037 115.700 -0.134 0.000 1.411 56 S HA -0.342 4.126 4.470 -0.003 0.000 0.245 56 S C 1.432 175.891 174.600 -0.234 0.000 0.674 56 S CA 1.730 59.846 58.200 -0.141 0.000 1.197 56 S CB -1.250 nan 63.200 nan 0.000 1.384 56 S HN 0.478 nan 8.310 nan 0.000 0.504 57 K N 1.914 122.150 120.400 -0.273 0.000 2.525 57 K HA 0.566 4.884 4.320 -0.003 0.000 0.192 57 K C 2.055 178.270 176.600 -0.641 0.000 1.029 57 K CA 1.216 57.219 56.287 -0.473 0.000 1.029 57 K CB -0.356 31.959 32.500 -0.308 0.000 0.814 57 K HN 0.874 nan 8.250 nan 0.000 0.503 58 A N 0.852 123.462 122.820 -0.350 0.000 1.929 58 A HA -0.128 4.190 4.320 -0.003 0.000 0.216 58 A C 1.918 179.391 177.584 -0.185 0.000 1.176 58 A CA 1.401 53.334 52.037 -0.174 0.000 0.628 58 A CB -0.273 18.675 19.000 -0.087 0.000 0.816 58 A HN 0.191 nan 8.150 nan 0.000 0.444 59 K N 0.269 120.529 120.400 -0.234 0.000 2.365 59 K HA -0.055 4.263 4.320 -0.003 0.000 0.199 59 K C 1.431 177.874 176.600 -0.261 0.000 1.045 59 K CA 1.162 57.342 56.287 -0.179 0.000 0.962 59 K CB -0.074 32.331 32.500 -0.158 0.000 0.759 59 K HN 0.378 nan 8.250 nan 0.000 0.469 60 E N -0.654 119.223 120.200 -0.539 0.000 2.158 60 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 60 E C 1.628 178.007 176.600 -0.367 0.000 0.982 60 E CA 0.936 56.941 56.400 -0.660 0.000 0.823 60 E CB -0.292 28.527 29.700 -1.468 0.000 0.766 60 E HN 0.375 nan 8.360 nan 0.000 0.468 61 Y N 1.610 121.810 120.300 -0.167 0.000 2.153 61 Y HA -0.037 4.511 4.550 -0.004 0.000 0.289 61 Y C 2.250 178.126 175.900 -0.041 0.000 1.127 61 Y CA 0.786 58.840 58.100 -0.076 0.000 1.131 61 Y CB -0.615 37.801 38.460 -0.073 0.000 0.995 61 Y HN -0.035 nan 8.280 nan 0.000 0.505 62 K N -0.752 119.716 120.400 0.114 0.000 2.160 62 K HA -0.273 4.045 4.320 -0.003 0.000 0.206 62 K C 1.860 178.479 176.600 0.032 0.000 1.047 62 K CA 2.023 58.339 56.287 0.048 0.000 0.930 62 K CB -0.451 32.068 32.500 0.031 0.000 0.720 62 K HN 0.379 nan 8.250 nan 0.000 0.450 63 H N 0.286 119.328 119.070 -0.048 0.000 2.326 63 H HA -0.052 4.502 4.556 -0.004 0.000 0.301 63 H C 1.954 177.265 175.328 -0.027 0.000 1.081 63 H CA 1.368 57.386 56.048 -0.050 0.000 1.334 63 H CB 0.014 29.729 29.762 -0.078 0.000 1.385 63 H HN -0.023 nan 8.280 nan 0.000 0.504 64 V N -0.804 119.171 119.914 0.101 0.000 2.667 64 V HA -0.191 3.927 4.120 -0.003 0.000 0.252 64 V C 2.211 178.307 176.094 0.004 0.000 1.065 64 V CA 1.593 63.931 62.300 0.064 0.000 1.083 64 V CB -0.670 31.223 31.823 0.117 0.000 0.692 64 V HN 0.691 nan 8.190 nan 0.000 0.468 65 C N 0.174 119.474 119.300 -0.001 0.000 2.429 65 C HA -0.122 4.336 4.460 -0.003 0.000 0.277 65 C C 2.631 177.571 174.990 -0.083 0.000 1.262 65 C CA 1.425 60.419 59.018 -0.041 0.000 1.733 65 C CB -1.007 26.711 27.740 -0.038 0.000 2.010 65 C HN 0.587 nan 8.230 nan 0.000 0.483 66 K N 0.491 120.825 120.400 -0.109 0.000 1.985 66 K HA -0.141 4.177 4.320 -0.003 0.000 0.210 66 K C 2.257 178.781 176.600 -0.127 0.000 1.047 66 K CA 1.366 57.567 56.287 -0.143 0.000 0.932 66 K CB -0.329 32.052 32.500 -0.197 0.000 0.716 66 K HN 0.474 nan 8.250 nan 0.000 0.439 67 R N 0.541 120.965 120.500 -0.126 0.000 2.105 67 R HA -0.136 4.202 4.340 -0.003 0.000 0.239 67 R C 2.419 178.680 176.300 -0.066 0.000 1.135 67 R CA 1.272 57.319 56.100 -0.088 0.000 0.967 67 R CB -0.405 29.860 30.300 -0.059 0.000 0.861 67 R HN 0.247 nan 8.270 nan 0.000 0.442 68 A N 0.626 123.408 122.820 -0.064 0.000 1.858 68 A HA -0.188 4.130 4.320 -0.003 0.000 0.216 68 A C 2.432 179.968 177.584 -0.080 0.000 1.190 68 A CA 1.476 53.475 52.037 -0.063 0.000 0.617 68 A CB -0.917 18.044 19.000 -0.064 0.000 0.827 68 A HN 0.448 nan 8.150 nan 0.000 0.443 69 C N -0.828 118.412 119.300 -0.099 0.000 2.413 69 C HA -0.183 4.275 4.460 -0.003 0.000 0.277 69 C C 2.943 177.874 174.990 -0.098 0.000 1.228 69 C CA 1.333 60.278 59.018 -0.121 0.000 1.731 69 C CB -1.562 26.090 27.740 -0.145 0.000 2.042 69 C HN 0.698 nan 8.230 nan 0.000 0.468 70 Q N 0.516 120.266 119.800 -0.084 0.000 2.045 70 Q HA -0.271 4.067 4.340 -0.003 0.000 0.206 70 Q C 2.196 178.167 176.000 -0.049 0.000 0.991 70 Q CA 1.801 57.566 55.803 -0.063 0.000 0.851 70 Q CB -0.260 28.441 28.738 -0.061 0.000 0.911 70 Q HN 0.510 nan 8.270 nan 0.000 0.418 71 K N 0.467 120.839 120.400 -0.047 0.000 2.160 71 K HA -0.173 4.145 4.320 -0.003 0.000 0.206 71 K C 1.785 178.363 176.600 -0.037 0.000 1.047 71 K CA 1.401 57.666 56.287 -0.036 0.000 0.930 71 K CB -0.517 31.963 32.500 -0.033 0.000 0.720 71 K HN 0.311 nan 8.250 nan 0.000 0.450 72 A N 0.760 123.549 122.820 -0.051 0.000 1.841 72 A HA -0.118 4.199 4.320 -0.003 0.000 0.214 72 A C 1.952 179.511 177.584 -0.042 0.000 1.195 72 A CA 1.350 53.355 52.037 -0.054 0.000 0.611 72 A CB -0.480 18.471 19.000 -0.083 0.000 0.835 72 A HN 0.126 nan 8.150 nan 0.000 0.443 73 I N 0.420 120.963 120.570 -0.045 0.000 2.163 73 I HA -0.253 3.915 4.170 -0.003 0.000 0.243 73 I C 2.303 178.416 176.117 -0.006 0.000 1.085 73 I CA 1.677 62.964 61.300 -0.021 0.000 1.347 73 I CB -1.914 36.075 38.000 -0.019 0.000 1.044 73 I HN 0.471 nan 8.210 nan 0.000 0.408 74 E N 0.938 121.131 120.200 -0.012 0.000 2.033 74 E HA -0.238 4.110 4.350 -0.003 0.000 0.199 74 E C 2.164 178.764 176.600 0.000 0.000 1.011 74 E CA 1.342 57.739 56.400 -0.005 0.000 0.815 74 E CB -0.109 29.585 29.700 -0.011 0.000 0.755 74 E HN 0.350 nan 8.360 nan 0.000 0.451 75 K N 0.453 120.849 120.400 -0.006 0.000 2.147 75 K HA -0.125 4.193 4.320 -0.003 0.000 0.205 75 K C 2.161 178.763 176.600 0.002 0.000 1.049 75 K CA 0.485 56.770 56.287 -0.003 0.000 0.936 75 K CB -0.349 32.145 32.500 -0.010 0.000 0.722 75 K HN 0.075 nan 8.250 nan 0.000 0.446 76 L N 1.857 123.080 121.223 0.001 0.000 1.961 76 L HA -0.194 4.144 4.340 -0.003 0.000 0.210 76 L C 2.337 179.229 176.870 0.037 0.000 1.072 76 L CA 1.753 56.598 54.840 0.009 0.000 0.749 76 L CB -0.584 41.479 42.059 0.007 0.000 0.889 76 L HN 0.173 nan 8.230 nan 0.000 0.432 77 Q N -0.748 119.079 119.800 0.045 0.000 2.152 77 Q HA -0.208 4.130 4.340 -0.003 0.000 0.206 77 Q C 2.005 178.038 176.000 0.054 0.000 0.985 77 Q CA 1.468 57.309 55.803 0.062 0.000 0.863 77 Q CB -0.504 28.262 28.738 0.046 0.000 0.904 77 Q HN 0.655 nan 8.270 nan 0.000 0.422 78 A N 0.623 123.464 122.820 0.035 0.000 2.272 78 A HA 0.050 4.368 4.320 -0.003 0.000 0.213 78 A C 1.433 179.040 177.584 0.038 0.000 1.183 78 A CA 0.990 53.044 52.037 0.029 0.000 0.719 78 A CB -0.844 18.166 19.000 0.017 0.000 0.771 78 A HN 0.530 nan 8.150 nan 0.000 0.484 79 G N -2.308 106.524 108.800 0.053 0.000 2.248 79 G HA2 0.167 4.125 3.960 -0.003 0.000 0.263 79 G HA3 0.167 4.125 3.960 -0.003 0.000 0.263 79 G C 0.179 175.099 174.900 0.033 0.000 1.082 79 G CA 0.368 45.508 45.100 0.066 0.000 0.863 79 G HN 1.603 nan 8.290 nan 0.000 0.495 80 A N -0.565 122.263 122.820 0.015 0.000 2.281 80 A HA 0.887 5.205 4.320 -0.003 0.000 0.329 80 A C 0.776 178.350 177.584 -0.017 0.000 1.122 80 A CA -0.699 51.339 52.037 0.001 0.000 0.850 80 A CB 0.795 19.795 19.000 -0.000 0.000 1.207 80 A HN 0.905 nan 8.150 nan 0.000 0.495 81 L N 0.595 121.808 121.223 -0.016 0.000 2.499 81 L HA 0.115 4.453 4.340 -0.003 0.000 0.281 81 L C 1.882 178.733 176.870 -0.031 0.000 1.234 81 L CA 0.223 55.047 54.840 -0.026 0.000 0.839 81 L CB 0.353 42.403 42.059 -0.015 0.000 1.104 81 L HN 0.909 nan 8.230 nan 0.000 0.500 82 A N 1.488 124.285 122.820 -0.038 0.000 2.070 82 A HA -0.142 4.176 4.320 -0.003 0.000 0.220 82 A C 2.110 179.679 177.584 -0.025 0.000 1.159 82 A CA 1.994 54.012 52.037 -0.033 0.000 0.656 82 A CB -0.658 18.325 19.000 -0.028 0.000 0.800 82 A HN 0.919 nan 8.150 nan 0.000 0.453 83 T N 0.459 114.999 114.554 -0.022 0.000 2.777 83 T HA -0.109 4.239 4.350 -0.003 0.000 0.266 83 T C 1.373 176.060 174.700 -0.021 0.000 1.040 83 T CA 1.507 63.594 62.100 -0.021 0.000 1.141 83 T CB -0.327 68.530 68.868 -0.018 0.000 0.868 83 T HN 0.579 nan 8.240 nan 0.000 0.444 84 D N 1.349 121.739 120.400 -0.017 0.000 2.224 84 D HA 0.069 4.706 4.640 -0.003 0.000 0.205 84 D C 2.316 178.604 176.300 -0.020 0.000 0.965 84 D CA 0.828 54.819 54.000 -0.015 0.000 0.852 84 D CB -0.243 40.551 40.800 -0.009 0.000 0.947 84 D HN 0.406 nan 8.370 nan 0.000 0.494 85 A N 1.461 124.266 122.820 -0.024 0.000 1.877 85 A HA -0.135 4.182 4.320 -0.003 0.000 0.216 85 A C 2.567 180.128 177.584 -0.038 0.000 1.186 85 A CA 1.948 53.967 52.037 -0.031 0.000 0.620 85 A CB -0.847 18.133 19.000 -0.033 0.000 0.822 85 A HN 0.213 nan 8.150 nan 0.000 0.443 86 V N -2.428 117.465 119.914 -0.036 0.000 2.358 86 V HA -0.165 3.953 4.120 -0.003 0.000 0.246 86 V C 2.282 178.352 176.094 -0.040 0.000 1.047 86 V CA 2.491 64.767 62.300 -0.040 0.000 1.035 86 V CB -1.935 29.869 31.823 -0.031 0.000 0.658 86 V HN 0.422 nan 8.190 nan 0.000 0.452 87 T N 1.257 115.791 114.554 -0.032 0.000 2.708 87 T HA -0.077 4.271 4.350 -0.003 0.000 0.266 87 T C 2.244 176.928 174.700 -0.027 0.000 1.037 87 T CA 2.045 64.128 62.100 -0.028 0.000 1.146 87 T CB -0.682 68.174 68.868 -0.020 0.000 0.865 87 T HN 0.718 nan 8.240 nan 0.000 0.435 88 A N 1.610 124.415 122.820 -0.025 0.000 1.927 88 A HA -0.036 4.282 4.320 -0.003 0.000 0.220 88 A C 2.606 180.170 177.584 -0.032 0.000 1.185 88 A CA 2.219 54.241 52.037 -0.024 0.000 0.639 88 A CB -1.187 17.798 19.000 -0.024 0.000 0.820 88 A HN 0.544 nan 8.150 nan 0.000 0.451 89 A N -0.554 122.240 122.820 -0.043 0.000 1.841 89 A HA 0.037 4.355 4.320 -0.003 0.000 0.214 89 A C 2.050 179.603 177.584 -0.052 0.000 1.195 89 A CA 1.432 53.437 52.037 -0.055 0.000 0.611 89 A CB -0.622 18.335 19.000 -0.072 0.000 0.835 89 A HN 0.383 nan 8.150 nan 0.000 0.443 90 L N 0.050 121.241 121.223 -0.054 0.000 2.051 90 L HA -0.203 4.135 4.340 -0.003 0.000 0.214 90 L C 2.669 179.519 176.870 -0.033 0.000 1.076 90 L CA 1.711 56.519 54.840 -0.054 0.000 0.758 90 L CB -1.358 40.672 42.059 -0.049 0.000 0.890 90 L HN 0.260 nan 8.230 nan 0.000 0.433 91 V N -0.230 119.671 119.914 -0.023 0.000 2.255 91 V HA -0.283 3.834 4.120 -0.003 0.000 0.247 91 V C 2.606 178.697 176.094 -0.005 0.000 1.051 91 V CA 1.882 64.176 62.300 -0.009 0.000 1.018 91 V CB -0.416 31.404 31.823 -0.005 0.000 0.641 91 V HN 0.373 nan 8.190 nan 0.000 0.445 92 E N -0.013 120.182 120.200 -0.010 0.000 2.097 92 E HA -0.213 4.135 4.350 -0.003 0.000 0.196 92 E C 1.971 178.576 176.600 0.008 0.000 1.000 92 E CA 1.416 57.815 56.400 -0.002 0.000 0.804 92 E CB -0.268 29.424 29.700 -0.014 0.000 0.740 92 E HN 0.326 nan 8.360 nan 0.000 0.454 93 L N 0.785 122.003 121.223 -0.007 0.000 2.005 93 L HA -0.092 4.246 4.340 -0.003 0.000 0.207 93 L C 2.209 179.090 176.870 0.019 0.000 1.072 93 L CA 1.808 56.648 54.840 0.001 0.000 0.744 93 L CB -1.457 40.575 42.059 -0.045 0.000 0.895 93 L HN 0.281 nan 8.230 nan 0.000 0.433 94 E N -0.141 120.062 120.200 0.004 0.000 2.273 94 E HA -0.238 4.110 4.350 -0.003 0.000 0.198 94 E C 1.312 177.925 176.600 0.022 0.000 1.002 94 E CA 1.198 57.605 56.400 0.012 0.000 0.828 94 E CB 0.013 29.717 29.700 0.006 0.000 0.747 94 E HN 0.500 nan 8.360 nan 0.000 0.491 95 D N 0.019 120.434 120.400 0.025 0.000 2.333 95 D HA -0.025 4.613 4.640 -0.003 0.000 0.208 95 D C 0.622 176.946 176.300 0.041 0.000 0.984 95 D CA 0.315 54.331 54.000 0.027 0.000 0.873 95 D CB 0.102 40.916 40.800 0.023 0.000 0.935 95 D HN -0.093 nan 8.370 nan 0.000 0.521 96 S N 2.163 117.907 115.700 0.073 0.000 2.488 96 S HA 0.088 4.556 4.470 -0.003 0.000 0.278 96 S C -1.641 173.012 174.600 0.088 0.000 1.259 96 S CA -1.206 57.070 58.200 0.126 0.000 1.061 96 S CB 1.059 64.382 63.200 0.205 0.000 0.910 96 S HN -0.058 nan 8.310 nan 0.000 0.491 97 P HA -0.007 nan 4.420 nan 0.000 0.242 97 P C 0.298 177.433 177.300 -0.274 0.000 1.198 97 P CA 0.674 63.669 63.100 -0.175 0.000 0.756 97 P CB -0.185 31.342 31.700 -0.289 0.000 0.911 98 F N 0.044 120.028 119.950 0.057 0.000 2.731 98 F HA 0.086 4.611 4.527 -0.003 0.000 0.298 98 F C 1.495 177.428 175.800 0.222 0.000 1.106 98 F CA 0.184 58.251 58.000 0.111 0.000 1.329 98 F CB -0.197 38.825 39.000 0.036 0.000 1.100 98 F HN -0.150 nan 8.300 nan 0.000 0.592 99 T N -2.067 112.666 114.554 0.299 0.000 2.837 99 T HA 0.149 4.497 4.350 -0.003 0.000 0.285 99 T C 0.101 174.857 174.700 0.093 0.000 0.984 99 T CA -0.792 61.421 62.100 0.188 0.000 1.049 99 T CB 1.154 70.104 68.868 0.137 0.000 0.947 99 T HN 0.194 nan 8.240 nan 0.000 0.472 100 N N 2.281 121.019 118.700 0.062 0.000 2.892 100 N HA 0.377 5.115 4.740 -0.003 0.000 0.300 100 N C -0.458 175.069 175.510 0.027 0.000 1.211 100 N CA -0.393 52.679 53.050 0.036 0.000 1.158 100 N CB -0.486 38.013 38.487 0.021 0.000 1.455 100 N HN 0.876 nan 8.380 nan 0.000 0.524 101 A N 0.969 123.805 122.820 0.027 0.000 2.590 101 A HA 0.573 4.891 4.320 -0.003 0.000 0.294 101 A C 0.578 178.173 177.584 0.018 0.000 1.046 101 A CA -0.196 51.852 52.037 0.019 0.000 0.684 101 A CB 0.562 19.569 19.000 0.011 0.000 1.279 101 A HN 0.609 nan 8.150 nan 0.000 0.415 102 G N 1.309 110.118 108.800 0.016 0.000 2.684 102 G HA2 -0.193 3.765 3.960 -0.003 0.000 0.332 102 G HA3 -0.193 3.765 3.960 -0.003 0.000 0.332 102 G C 0.595 175.501 174.900 0.010 0.000 1.306 102 G CA 0.881 45.990 45.100 0.016 0.000 1.002 102 G HN 1.304 nan 8.290 nan 0.000 0.545 103 M N 2.309 121.913 119.600 0.007 0.000 2.217 103 M HA 0.393 4.871 4.480 -0.003 0.000 0.352 103 M C 1.499 177.790 176.300 -0.016 0.000 1.376 103 M CA 1.516 56.812 55.300 -0.007 0.000 1.107 103 M CB -0.122 32.473 32.600 -0.009 0.000 1.723 103 M HN 2.204 nan 8.290 nan 0.000 0.461 104 G N 2.828 111.610 108.800 -0.029 0.000 2.141 104 G HA2 -0.182 3.775 3.960 -0.003 0.000 0.231 104 G HA3 -0.182 3.775 3.960 -0.003 0.000 0.231 104 G C 0.027 174.918 174.900 -0.014 0.000 0.984 104 G CA 0.066 45.140 45.100 -0.043 0.000 0.660 104 G HN 0.661 nan 8.290 nan 0.000 0.525 105 S N 0.924 116.622 115.700 -0.003 0.000 2.592 105 S HA 0.448 4.915 4.470 -0.003 0.000 0.271 105 S C 0.650 175.253 174.600 0.003 0.000 1.326 105 S CA -0.715 57.489 58.200 0.007 0.000 1.024 105 S CB 0.773 63.978 63.200 0.009 0.000 0.921 105 S HN 0.429 nan 8.310 nan 0.000 0.527 106 N N 1.098 119.803 118.700 0.009 0.000 2.345 106 N HA 0.036 4.774 4.740 -0.003 0.000 0.243 106 N C -0.655 174.856 175.510 0.003 0.000 1.246 106 N CA -0.003 53.052 53.050 0.008 0.000 0.863 106 N CB -0.125 38.369 38.487 0.012 0.000 1.096 106 N HN 0.311 nan 8.380 nan 0.000 0.446 107 L N 2.432 123.654 121.223 -0.001 0.000 2.326 107 L HA 0.161 4.499 4.340 -0.003 0.000 0.278 107 L C 0.900 177.768 176.870 -0.004 0.000 1.092 107 L CA -0.476 54.360 54.840 -0.006 0.000 0.810 107 L CB 0.316 42.368 42.059 -0.011 0.000 1.153 107 L HN 0.591 nan 8.230 nan 0.000 0.439 108 N N 2.189 120.883 118.700 -0.008 0.000 2.294 108 N HA -0.013 4.725 4.740 -0.003 0.000 0.248 108 N C 0.885 176.383 175.510 -0.020 0.000 1.300 108 N CA -0.476 52.570 53.050 -0.008 0.000 0.925 108 N CB 0.058 38.539 38.487 -0.010 0.000 1.188 108 N HN 0.495 nan 8.380 nan 0.000 0.512 109 L N -1.350 119.858 121.223 -0.026 0.000 2.357 109 L HA -0.020 4.318 4.340 -0.003 0.000 0.220 109 L C 0.894 177.729 176.870 -0.057 0.000 1.123 109 L CA 1.581 56.395 54.840 -0.042 0.000 0.782 109 L CB -0.550 41.468 42.059 -0.069 0.000 0.910 109 L HN 0.605 nan 8.230 nan 0.000 0.442 110 L N -0.439 120.748 121.223 -0.060 0.000 2.857 110 L HA 0.450 4.787 4.340 -0.003 0.000 0.249 110 L C 1.551 178.397 176.870 -0.040 0.000 1.172 110 L CA 0.611 55.417 54.840 -0.057 0.000 0.980 110 L CB -0.356 41.661 42.059 -0.071 0.000 1.299 110 L HN 0.322 nan 8.230 nan 0.000 0.535 111 G N -0.611 108.170 108.800 -0.032 0.000 2.162 111 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.260 111 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.260 111 G C 0.457 175.341 174.900 -0.027 0.000 0.976 111 G CA 0.340 45.425 45.100 -0.026 0.000 0.655 111 G HN 0.407 nan 8.290 nan 0.000 0.533 112 E N -0.904 119.278 120.200 -0.030 0.000 2.243 112 E HA 0.690 5.038 4.350 -0.003 0.000 0.260 112 E C 0.050 176.635 176.600 -0.024 0.000 0.985 112 E CA -1.011 55.370 56.400 -0.031 0.000 0.858 112 E CB 1.493 31.170 29.700 -0.039 0.000 1.210 112 E HN 0.235 nan 8.360 nan 0.000 0.411 113 I N 1.713 122.269 120.570 -0.024 0.000 2.321 113 I HA 0.200 4.367 4.170 -0.003 0.000 0.291 113 I C -0.385 175.725 176.117 -0.011 0.000 0.998 113 I CA -0.042 61.249 61.300 -0.014 0.000 1.227 113 I CB 1.025 39.017 38.000 -0.013 0.000 1.368 113 I HN 0.338 nan 8.210 nan 0.000 0.466 114 E N 5.603 125.803 120.200 0.001 0.000 2.216 114 E HA 0.409 4.756 4.350 -0.003 0.000 0.260 114 E C -1.488 175.126 176.600 0.023 0.000 0.880 114 E CA -0.590 55.816 56.400 0.010 0.000 0.765 114 E CB 1.901 31.609 29.700 0.013 0.000 1.174 114 E HN 0.556 nan 8.360 nan 0.000 0.417 115 C N 2.540 121.858 119.300 0.030 0.000 2.391 115 C HA 0.544 5.002 4.460 -0.003 0.000 0.339 115 C C -0.274 174.747 174.990 0.052 0.000 1.205 115 C CA -0.961 58.079 59.018 0.037 0.000 1.937 115 C CB 0.781 28.541 27.740 0.033 0.000 2.341 115 C HN 0.669 nan 8.230 nan 0.000 0.516 116 D N 0.530 120.963 120.400 0.055 0.000 2.340 116 D HA 0.789 5.427 4.640 -0.003 0.000 0.240 116 D C -0.515 175.814 176.300 0.048 0.000 1.001 116 D CA 0.092 54.136 54.000 0.073 0.000 0.888 116 D CB 2.096 42.947 40.800 0.086 0.000 1.310 116 D HN 0.901 nan 8.370 nan 0.000 0.474 117 A N 0.498 123.341 122.820 0.038 0.000 2.590 117 A HA 0.618 4.936 4.320 -0.003 0.000 0.296 117 A C -1.107 176.438 177.584 -0.066 0.000 1.050 117 A CA -0.639 51.396 52.037 -0.004 0.000 0.697 117 A CB 1.149 20.143 19.000 -0.010 0.000 1.277 117 A HN 0.614 nan 8.150 nan 0.000 0.411 118 S N 0.330 115.964 115.700 -0.109 0.000 2.625 118 S HA 0.894 5.362 4.470 -0.003 0.000 0.271 118 S C -0.920 173.534 174.600 -0.244 0.000 1.161 118 S CA -0.453 57.566 58.200 -0.301 0.000 0.820 118 S CB 1.542 64.554 63.200 -0.314 0.000 1.137 118 S HN 2.106 nan 8.310 nan 0.000 0.470 119 I N 0.545 120.878 120.570 -0.394 0.000 2.787 119 I HA 0.600 4.768 4.170 -0.003 0.000 0.294 119 I C -2.077 173.976 176.117 -0.107 0.000 1.365 119 I CA -0.916 60.280 61.300 -0.174 0.000 1.029 119 I CB 2.045 39.961 38.000 -0.140 0.000 1.313 119 I HN 0.938 nan 8.210 nan 0.000 0.431 120 M N 6.132 125.745 119.600 0.022 0.000 2.263 120 M HA 0.375 4.853 4.480 -0.003 0.000 0.295 120 M C -1.902 174.381 176.300 -0.029 0.000 1.028 120 M CA -0.526 54.810 55.300 0.059 0.000 0.921 120 M CB 1.731 34.357 32.600 0.043 0.000 1.601 120 M HN 0.584 nan 8.290 nan 0.000 0.440 121 D N 2.618 122.999 120.400 -0.032 0.000 2.280 121 D HA 0.389 5.027 4.640 -0.003 0.000 0.243 121 D C 1.156 177.418 176.300 -0.063 0.000 1.129 121 D CA 0.305 54.282 54.000 -0.038 0.000 0.848 121 D CB 1.517 42.303 40.800 -0.023 0.000 1.107 121 D HN 0.747 nan 8.370 nan 0.000 0.471 122 G N 3.787 112.555 108.800 -0.054 0.000 2.534 122 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.217 122 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.217 122 G C 1.281 176.168 174.900 -0.022 0.000 1.128 122 G CA 0.410 45.480 45.100 -0.050 0.000 0.784 122 G HN 0.487 nan 8.290 nan 0.000 0.542 123 K N 0.885 121.276 120.400 -0.015 0.000 2.020 123 K HA -0.042 4.276 4.320 -0.003 0.000 0.206 123 K C 2.805 179.401 176.600 -0.007 0.000 1.038 123 K CA 1.429 57.714 56.287 -0.004 0.000 0.947 123 K CB -0.199 32.299 32.500 -0.003 0.000 0.744 123 K HN 0.323 nan 8.250 nan 0.000 0.442 124 S N 0.607 116.301 115.700 -0.011 0.000 2.436 124 S HA -0.006 4.462 4.470 -0.003 0.000 0.228 124 S C 1.122 175.712 174.600 -0.016 0.000 1.014 124 S CA 0.757 58.952 58.200 -0.008 0.000 0.950 124 S CB -0.379 62.819 63.200 -0.004 0.000 0.784 124 S HN 0.480 nan 8.310 nan 0.000 0.504 125 L N -0.015 121.187 121.223 -0.036 0.000 4.140 125 L HA -0.193 4.145 4.340 -0.003 0.000 0.406 125 L C 0.061 176.910 176.870 -0.034 0.000 1.175 125 L CA 0.080 54.881 54.840 -0.065 0.000 0.939 125 L CB -2.662 39.369 42.059 -0.046 0.000 2.105 125 L HN 0.364 nan 8.230 nan 0.000 0.803 126 N N -0.522 118.175 118.700 -0.004 0.000 2.434 126 N HA 0.745 5.483 4.740 -0.003 0.000 0.266 126 N C -0.672 174.918 175.510 0.133 0.000 1.223 126 N CA -0.116 52.958 53.050 0.039 0.000 0.972 126 N CB 0.760 39.259 38.487 0.020 0.000 1.207 126 N HN 0.168 nan 8.380 nan 0.000 0.525 127 F N -0.866 119.047 119.950 -0.062 0.000 2.619 127 F HA 0.639 5.164 4.527 -0.004 0.000 0.308 127 F C -0.701 175.072 175.800 -0.046 0.000 1.097 127 F CA -0.497 57.479 58.000 -0.039 0.000 0.953 127 F CB 1.758 40.773 39.000 0.026 0.000 1.287 127 F HN 0.386 nan 8.300 nan 0.000 0.446 128 G N 2.735 111.121 108.800 -0.691 0.000 2.739 128 G HA2 0.769 4.727 3.960 -0.003 0.000 0.291 128 G HA3 0.769 4.727 3.960 -0.003 0.000 0.291 128 G C -2.158 172.312 174.900 -0.715 0.000 1.478 128 G CA -0.392 44.401 45.100 -0.513 0.000 1.062 128 G HN 1.040 nan 8.290 nan 0.000 0.532 129 A N 1.105 123.675 122.820 -0.417 0.000 2.515 129 A HA 0.917 5.235 4.320 -0.003 0.000 0.298 129 A C -0.592 177.059 177.584 0.113 0.000 1.059 129 A CA -0.543 51.367 52.037 -0.212 0.000 0.698 129 A CB 1.968 20.830 19.000 -0.230 0.000 1.289 129 A HN 2.128 nan 8.150 nan 0.000 0.404 130 V N -0.962 119.023 119.914 0.119 0.000 2.789 130 V HA 1.005 5.123 4.120 -0.003 0.000 0.311 130 V C -0.017 176.203 176.094 0.210 0.000 1.073 130 V CA -0.032 62.343 62.300 0.125 0.000 0.921 130 V CB 1.456 33.294 31.823 0.025 0.000 1.009 130 V HN 1.753 nan 8.190 nan 0.000 0.426 131 G N 1.522 110.428 108.800 0.176 0.000 2.591 131 G HA2 0.759 4.717 3.960 -0.003 0.000 0.306 131 G HA3 0.759 4.717 3.960 -0.003 0.000 0.306 131 G C 0.282 175.221 174.900 0.066 0.000 1.334 131 G CA -0.253 44.954 45.100 0.177 0.000 0.981 131 G HN 2.368 nan 8.290 nan 0.000 0.491 132 A N -0.111 122.749 122.820 0.067 0.000 2.687 132 A HA -0.144 4.174 4.320 -0.003 0.000 0.299 132 A C 0.102 177.702 177.584 0.027 0.000 1.497 132 A CA 0.993 53.053 52.037 0.040 0.000 0.751 132 A CB -1.780 17.238 19.000 0.031 0.000 1.048 132 A HN 1.906 nan 8.150 nan 0.000 0.464 133 L N 0.817 122.063 121.223 0.039 0.000 2.257 133 L HA 0.743 5.081 4.340 -0.003 0.000 0.290 133 L C 0.208 177.099 176.870 0.034 0.000 1.044 133 L CA 0.369 55.238 54.840 0.050 0.000 0.810 133 L CB 1.602 43.705 42.059 0.074 0.000 1.193 133 L HN 0.386 nan 8.230 nan 0.000 0.425 134 S N 2.844 118.543 115.700 -0.002 0.000 2.607 134 S HA 0.791 5.259 4.470 -0.003 0.000 0.303 134 S C 0.641 175.170 174.600 -0.118 0.000 1.086 134 S CA -0.144 58.023 58.200 -0.055 0.000 0.995 134 S CB 1.647 64.789 63.200 -0.097 0.000 1.084 134 S HN 1.152 nan 8.310 nan 0.000 0.507 135 G N 0.716 109.456 108.800 -0.100 0.000 2.157 135 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.248 135 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.248 135 G C -0.258 174.775 174.900 0.221 0.000 0.979 135 G CA -0.252 44.791 45.100 -0.095 0.000 0.650 135 G HN 0.511 nan 8.290 nan 0.000 0.529 136 I N 0.307 120.979 120.570 0.171 0.000 2.466 136 I HA 0.323 4.491 4.170 -0.003 0.000 0.289 136 I C 1.131 177.302 176.117 0.091 0.000 1.026 136 I CA -0.825 60.576 61.300 0.168 0.000 1.078 136 I CB 1.504 39.611 38.000 0.177 0.000 1.249 136 I HN 0.132 nan 8.210 nan 0.000 0.429 137 K N 4.987 125.431 120.400 0.072 0.000 2.057 137 K HA -0.063 4.255 4.320 -0.003 0.000 0.207 137 K C -0.079 176.544 176.600 0.038 0.000 1.049 137 K CA 1.550 57.864 56.287 0.045 0.000 0.931 137 K CB 0.250 32.772 32.500 0.036 0.000 0.714 137 K HN 0.607 nan 8.250 nan 0.000 0.440 138 N N 0.638 119.363 118.700 0.042 0.000 2.696 138 N HA 0.174 4.912 4.740 -0.003 0.000 0.246 138 N C -2.448 173.084 175.510 0.038 0.000 1.057 138 N CA -1.454 51.615 53.050 0.032 0.000 0.867 138 N CB 1.928 40.430 38.487 0.024 0.000 1.141 138 N HN -0.070 nan 8.380 nan 0.000 0.517 139 P HA -0.217 nan 4.420 nan 0.000 0.216 139 P C 1.582 178.891 177.300 0.016 0.000 1.153 139 P CA 0.590 63.712 63.100 0.036 0.000 0.858 139 P CB 0.426 32.145 31.700 0.032 0.000 0.789 140 V N -0.444 119.471 119.914 0.002 0.000 2.453 140 V HA -0.285 3.833 4.120 -0.003 0.000 0.252 140 V C 2.120 178.206 176.094 -0.012 0.000 1.068 140 V CA 2.527 64.816 62.300 -0.019 0.000 1.070 140 V CB -1.172 30.637 31.823 -0.023 0.000 0.664 140 V HN 0.113 nan 8.190 nan 0.000 0.461 141 S N -0.378 115.330 115.700 0.012 0.000 2.368 141 S HA -0.162 4.306 4.470 -0.003 0.000 0.225 141 S C 1.818 176.452 174.600 0.056 0.000 1.030 141 S CA 1.639 59.856 58.200 0.029 0.000 0.999 141 S CB -0.208 63.015 63.200 0.038 0.000 0.844 141 S HN 0.560 nan 8.310 nan 0.000 0.459 142 V N 1.930 121.885 119.914 0.068 0.000 2.427 142 V HA -0.128 3.990 4.120 -0.003 0.000 0.248 142 V C 2.596 178.693 176.094 0.005 0.000 1.051 142 V CA 1.477 63.845 62.300 0.113 0.000 1.048 142 V CB -1.336 30.551 31.823 0.108 0.000 0.666 142 V HN 0.514 nan 8.190 nan 0.000 0.456 143 A N 0.763 123.554 122.820 -0.048 0.000 1.877 143 A HA -0.260 4.058 4.320 -0.003 0.000 0.216 143 A C 2.225 179.738 177.584 -0.120 0.000 1.186 143 A CA 2.116 54.074 52.037 -0.132 0.000 0.620 143 A CB -0.792 18.119 19.000 -0.148 0.000 0.822 143 A HN 0.543 nan 8.150 nan 0.000 0.443 144 N N -0.100 118.564 118.700 -0.060 0.000 2.025 144 N HA -0.187 4.551 4.740 -0.003 0.000 0.194 144 N C 1.924 177.440 175.510 0.009 0.000 1.044 144 N CA 1.498 54.527 53.050 -0.034 0.000 0.851 144 N CB -0.438 38.043 38.487 -0.010 0.000 1.036 144 N HN 0.335 nan 8.380 nan 0.000 0.422 145 R N 0.666 121.211 120.500 0.075 0.000 2.115 145 R HA -0.150 4.188 4.340 -0.003 0.000 0.239 145 R C 2.448 178.862 176.300 0.189 0.000 1.133 145 R CA 1.061 57.272 56.100 0.184 0.000 0.935 145 R CB -1.212 29.286 30.300 0.331 0.000 0.853 145 R HN 0.366 nan 8.270 nan 0.000 0.433 146 L N 0.799 122.032 121.223 0.018 0.000 2.081 146 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 146 L C 2.665 179.488 176.870 -0.079 0.000 1.080 146 L CA 1.087 55.803 54.840 -0.208 0.000 0.754 146 L CB -0.444 41.349 42.059 -0.444 0.000 0.893 146 L HN 0.232 nan 8.230 nan 0.000 0.433 147 L N -0.788 120.396 121.223 -0.066 0.000 1.961 147 L HA -0.302 4.036 4.340 -0.003 0.000 0.210 147 L C 2.769 179.644 176.870 0.009 0.000 1.072 147 L CA 1.918 56.734 54.840 -0.041 0.000 0.749 147 L CB -0.300 41.727 42.059 -0.055 0.000 0.889 147 L HN 0.348 nan 8.230 nan 0.000 0.432 148 C N 0.405 119.725 119.300 0.032 0.000 2.349 148 C HA -0.203 4.255 4.460 -0.003 0.000 0.274 148 C C 2.592 177.624 174.990 0.070 0.000 1.178 148 C CA 0.989 60.037 59.018 0.051 0.000 1.769 148 C CB -1.319 26.460 27.740 0.064 0.000 2.047 148 C HN 0.603 nan 8.230 nan 0.000 0.448 149 E N 0.582 120.852 120.200 0.117 0.000 2.233 149 E HA -0.133 4.215 4.350 -0.003 0.000 0.199 149 E C 2.216 178.870 176.600 0.091 0.000 1.004 149 E CA 1.677 58.162 56.400 0.142 0.000 0.819 149 E CB -0.838 29.018 29.700 0.261 0.000 0.738 149 E HN 0.796 nan 8.360 nan 0.000 0.478 150 G N 1.008 109.842 108.800 0.057 0.000 2.424 150 G HA2 -0.285 3.673 3.960 -0.003 0.000 0.214 150 G HA3 -0.285 3.673 3.960 -0.003 0.000 0.214 150 G C 1.523 176.441 174.900 0.029 0.000 1.202 150 G CA 0.606 45.725 45.100 0.032 0.000 0.793 150 G HN 0.259 nan 8.290 nan 0.000 0.534 151 Q N 0.409 120.225 119.800 0.026 0.000 2.096 151 Q HA -0.189 4.149 4.340 -0.003 0.000 0.208 151 Q C 2.512 178.526 176.000 0.024 0.000 0.993 151 Q CA 1.699 57.515 55.803 0.021 0.000 0.862 151 Q CB -0.215 28.534 28.738 0.019 0.000 0.915 151 Q HN 0.451 nan 8.270 nan 0.000 0.416 152 K N -0.473 119.947 120.400 0.033 0.000 1.986 152 K HA -0.198 4.120 4.320 -0.003 0.000 0.230 152 K C 1.166 177.783 176.600 0.028 0.000 1.048 152 K CA 1.394 57.700 56.287 0.033 0.000 1.008 152 K CB -0.317 32.210 32.500 0.044 0.000 0.737 152 K HN 0.362 nan 8.250 nan 0.000 0.447 153 G N -0.837 107.982 108.800 0.031 0.000 2.510 153 G HA2 0.302 4.260 3.960 -0.003 0.000 0.277 153 G HA3 0.302 4.260 3.960 -0.003 0.000 0.277 153 G C -1.670 173.246 174.900 0.027 0.000 1.223 153 G CA -0.815 44.300 45.100 0.025 0.000 0.887 153 G HN 0.071 nan 8.290 nan 0.000 0.485 154 K N 0.944 121.358 120.400 0.023 0.000 2.307 154 K HA 0.450 4.768 4.320 -0.003 0.000 0.263 154 K C 0.757 177.372 176.600 0.025 0.000 0.973 154 K CA -0.684 55.617 56.287 0.023 0.000 0.846 154 K CB 2.524 35.034 32.500 0.017 0.000 1.100 154 K HN 0.272 nan 8.250 nan 0.000 0.438 155 L N 1.168 122.410 121.223 0.031 0.000 2.642 155 L HA -0.090 4.248 4.340 -0.003 0.000 0.236 155 L C 0.307 177.191 176.870 0.024 0.000 1.169 155 L CA 0.916 55.776 54.840 0.032 0.000 0.851 155 L CB -0.410 41.674 42.059 0.042 0.000 0.968 155 L HN 0.548 nan 8.230 nan 0.000 0.453 160 I N 5.646 126.225 120.570 0.014 0.000 2.377 160 I HA 0.639 4.807 4.170 -0.003 0.000 0.293 160 I C -1.920 174.205 176.117 0.014 0.000 0.987 160 I CA -2.278 59.029 61.300 0.011 0.000 1.185 160 I CB 1.613 39.614 38.000 0.002 0.000 1.341 160 I HN 0.623 nan 8.210 nan 0.000 0.455 161 P HA 0.129 nan 4.420 nan 0.000 0.267 161 P C -2.580 174.714 177.300 -0.010 0.000 1.201 161 P CA -0.497 62.616 63.100 0.021 0.000 0.775 161 P CB -0.181 31.537 31.700 0.031 0.000 0.854 162 P HA 0.132 nan 4.420 nan 0.000 0.296 162 P C 0.011 177.237 177.300 -0.123 0.000 1.306 162 P CA -0.438 62.609 63.100 -0.088 0.000 0.818 162 P CB 1.000 32.612 31.700 -0.146 0.000 0.969 163 C N 1.414 120.688 119.300 -0.043 0.000 2.865 163 C HA 0.440 4.898 4.460 -0.003 0.000 0.280 163 C C 0.367 175.395 174.990 0.064 0.000 1.255 163 C CA -0.389 58.619 59.018 -0.017 0.000 1.705 163 C CB -1.107 26.674 27.740 0.069 0.000 2.080 163 C HN 0.434 nan 8.230 nan 0.000 0.591 164 F N 2.495 122.378 119.950 -0.112 0.000 2.553 164 F HA 0.790 5.315 4.527 -0.004 0.000 0.335 164 F C -1.099 174.624 175.800 -0.128 0.000 1.148 164 F CA -2.352 55.596 58.000 -0.087 0.000 0.963 164 F CB 0.848 39.859 39.000 0.018 0.000 1.217 164 F HN 0.059 nan 8.300 nan 0.000 0.441 165 L N 6.854 127.919 121.223 -0.264 0.000 2.362 165 L HA 0.788 5.126 4.340 -0.003 0.000 0.271 165 L C -0.686 175.934 176.870 -0.417 0.000 1.002 165 L CA -1.312 53.288 54.840 -0.400 0.000 0.818 165 L CB 2.097 43.947 42.059 -0.348 0.000 1.298 165 L HN 0.464 nan 8.230 nan 0.000 0.420 166 V N -0.726 118.955 119.914 -0.390 0.000 2.960 166 V HA 0.937 5.055 4.120 -0.003 0.000 0.315 166 V C 0.692 176.722 176.094 -0.107 0.000 1.087 166 V CA 0.239 62.388 62.300 -0.252 0.000 0.982 166 V CB 1.187 32.827 31.823 -0.304 0.000 1.039 166 V HN 0.943 nan 8.190 nan 0.000 0.437 167 G N 2.712 111.486 108.800 -0.044 0.000 2.684 167 G HA2 -0.397 3.561 3.960 -0.003 0.000 0.342 167 G HA3 -0.397 3.561 3.960 -0.003 0.000 0.342 167 G C 0.627 175.552 174.900 0.041 0.000 1.316 167 G CA 1.780 46.880 45.100 -0.001 0.000 0.994 167 G HN 1.444 nan 8.290 nan 0.000 0.541 168 E N 0.214 120.436 120.200 0.037 0.000 2.072 168 E HA -0.096 4.252 4.350 -0.003 0.000 0.218 168 E C 2.691 179.367 176.600 0.127 0.000 1.051 168 E CA 2.397 58.844 56.400 0.078 0.000 0.880 168 E CB -1.329 28.399 29.700 0.046 0.000 0.783 168 E HN 1.053 nan 8.360 nan 0.000 0.473 169 G N 0.397 109.241 108.800 0.075 0.000 2.432 169 G HA2 -0.187 3.771 3.960 -0.003 0.000 0.219 169 G HA3 -0.187 3.771 3.960 -0.003 0.000 0.219 169 G C 1.711 176.683 174.900 0.119 0.000 1.135 169 G CA 1.288 46.441 45.100 0.088 0.000 0.767 169 G HN 0.462 nan 8.290 nan 0.000 0.550 170 A N -0.114 122.748 122.820 0.069 0.000 1.940 170 A HA -0.065 4.253 4.320 -0.003 0.000 0.219 170 A C 2.162 179.864 177.584 0.196 0.000 1.176 170 A CA 1.780 53.858 52.037 0.069 0.000 0.631 170 A CB -0.562 18.444 19.000 0.010 0.000 0.814 170 A HN 0.498 nan 8.150 nan 0.000 0.446 171 Y N -0.014 120.332 120.300 0.078 0.000 2.114 171 Y HA -0.111 4.437 4.550 -0.003 0.000 0.284 171 Y C 2.486 178.455 175.900 0.115 0.000 1.119 171 Y CA 1.898 60.049 58.100 0.085 0.000 1.108 171 Y CB -0.624 37.866 38.460 0.049 0.000 0.995 171 Y HN 0.258 nan 8.280 nan 0.000 0.491 172 R N -0.792 119.745 120.500 0.060 0.000 2.140 172 R HA -0.300 4.038 4.340 -0.003 0.000 0.250 172 R C 2.209 178.503 176.300 -0.011 0.000 1.150 172 R CA 2.348 58.427 56.100 -0.036 0.000 0.966 172 R CB -1.008 29.345 30.300 0.088 0.000 0.869 172 R HN 0.626 nan 8.270 nan 0.000 0.445 173 W N 0.299 121.554 121.300 -0.074 0.000 2.353 173 W HA -0.155 4.504 4.660 -0.003 0.000 0.319 173 W C 2.271 178.752 176.519 -0.064 0.000 1.207 173 W CA 2.200 59.512 57.345 -0.055 0.000 1.291 173 W CB -0.586 28.806 29.460 -0.114 0.000 1.159 173 W HN 0.209 nan 8.180 nan 0.000 0.478 174 A N -0.289 122.695 122.820 0.273 0.000 1.986 174 A HA -0.237 4.081 4.320 -0.003 0.000 0.220 174 A C 1.934 179.464 177.584 -0.089 0.000 1.171 174 A CA 2.378 54.493 52.037 0.130 0.000 0.640 174 A CB -1.205 17.878 19.000 0.138 0.000 0.811 174 A HN 0.248 nan 8.150 nan 0.000 0.451 175 V N 0.374 120.152 119.914 -0.228 0.000 2.323 175 V HA -0.148 3.970 4.120 -0.003 0.000 0.244 175 V C 1.402 177.378 176.094 -0.196 0.000 1.041 175 V CA 1.929 64.059 62.300 -0.284 0.000 1.025 175 V CB -0.612 30.926 31.823 -0.475 0.000 0.656 175 V HN 0.488 nan 8.190 nan 0.000 0.451 176 D N -0.730 119.562 120.400 -0.180 0.000 2.348 176 D HA -0.018 4.619 4.640 -0.003 0.000 0.248 176 D C 0.422 176.470 176.300 -0.420 0.000 1.142 176 D CA 0.601 54.461 54.000 -0.233 0.000 0.904 176 D CB -0.170 40.502 40.800 -0.214 0.000 0.901 176 D HN 0.581 nan 8.370 nan 0.000 0.523 177 H N -1.381 117.444 119.070 -0.409 0.000 2.777 177 H HA 0.311 4.865 4.556 -0.002 0.000 0.244 177 H C 0.990 176.180 175.328 -0.230 0.000 1.185 177 H CA -0.292 55.515 56.048 -0.401 0.000 0.945 177 H CB 0.635 29.998 29.762 -0.665 0.000 1.994 177 H HN 0.000 nan 8.280 nan 0.000 0.638 178 G N 1.625 110.351 108.800 -0.124 0.000 2.412 178 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.297 178 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.297 178 G C -0.069 174.806 174.900 -0.042 0.000 0.965 178 G CA 0.349 45.400 45.100 -0.082 0.000 1.134 178 G HN 0.470 nan 8.290 nan 0.000 0.511 179 I N 2.057 122.607 120.570 -0.034 0.000 2.328 179 I HA 0.227 4.395 4.170 -0.003 0.000 0.287 179 I C -1.489 174.631 176.117 0.004 0.000 1.012 179 I CA -2.344 58.957 61.300 0.002 0.000 1.195 179 I CB 1.544 39.566 38.000 0.036 0.000 1.350 179 I HN 0.029 nan 8.210 nan 0.000 0.464 180 P HA -0.071 nan 4.420 nan 0.000 0.259 180 P C -0.372 176.962 177.300 0.056 0.000 1.155 180 P CA 0.342 63.457 63.100 0.026 0.000 0.759 180 P CB 0.328 32.041 31.700 0.022 0.000 0.753 181 S N 2.745 118.490 115.700 0.075 0.000 2.681 181 S HA 0.704 5.172 4.470 -0.003 0.000 0.299 181 S C 0.485 175.142 174.600 0.095 0.000 1.113 181 S CA -0.693 57.592 58.200 0.142 0.000 1.013 181 S CB 1.070 64.414 63.200 0.239 0.000 1.076 181 S HN 0.822 nan 8.310 nan 0.000 0.534 235 V N -1.344 118.567 119.914 -0.005 0.000 2.735 235 V HA 1.073 5.191 4.120 -0.003 0.000 0.310 235 V C 0.167 176.043 176.094 -0.364 0.000 1.061 235 V CA 0.128 62.294 62.300 -0.222 0.000 0.913 235 V CB 1.168 32.904 31.823 -0.145 0.000 1.005 235 V HN 1.740 nan 8.190 nan 0.000 0.428 236 G N 1.287 109.528 108.800 -0.932 0.000 2.672 236 G HA2 1.000 4.958 3.960 -0.003 0.000 0.292 236 G HA3 1.000 4.958 3.960 -0.003 0.000 0.292 236 G C -1.048 173.675 174.900 -0.297 0.000 1.375 236 G CA -0.479 44.358 45.100 -0.438 0.000 0.890 236 G HN 1.922 nan 8.290 nan 0.000 0.476 237 A N -0.503 122.269 122.820 -0.080 0.000 2.512 237 A HA 0.700 5.018 4.320 -0.003 0.000 0.294 237 A C -0.813 176.773 177.584 0.004 0.000 1.054 237 A CA -0.189 51.821 52.037 -0.046 0.000 0.756 237 A CB 1.216 20.166 19.000 -0.083 0.000 1.293 237 A HN 2.147 nan 8.150 nan 0.000 0.395 238 V N 0.241 120.171 119.914 0.026 0.000 2.555 238 V HA 0.956 5.074 4.120 -0.003 0.000 0.302 238 V C -0.336 175.767 176.094 0.015 0.000 1.038 238 V CA -0.732 61.598 62.300 0.050 0.000 0.887 238 V CB 1.119 33.010 31.823 0.112 0.000 0.991 238 V HN 0.897 nan 8.190 nan 0.000 0.434 239 V N 3.557 123.488 119.914 0.027 0.000 3.130 239 V HA 0.769 4.887 4.120 -0.003 0.000 0.310 239 V C -0.809 175.329 176.094 0.073 0.000 1.158 239 V CA -0.639 61.671 62.300 0.017 0.000 1.029 239 V CB 2.440 34.248 31.823 -0.025 0.000 1.057 239 V HN 0.972 nan 8.190 nan 0.000 0.436 240 V N 2.998 122.972 119.914 0.101 0.000 2.612 240 V HA 0.516 4.634 4.120 -0.003 0.000 0.301 240 V C -1.231 174.909 176.094 0.076 0.000 1.059 240 V CA -0.503 61.862 62.300 0.108 0.000 0.886 240 V CB 1.848 33.776 31.823 0.176 0.000 1.007 240 V HN 1.084 nan 8.190 nan 0.000 0.426 241 D N 4.413 124.817 120.400 0.006 0.000 2.383 241 D HA 0.134 4.772 4.640 -0.003 0.000 0.248 241 D C 1.131 177.399 176.300 -0.053 0.000 1.170 241 D CA 0.570 54.525 54.000 -0.075 0.000 0.977 241 D CB 0.869 41.548 40.800 -0.202 0.000 1.120 241 D HN 0.840 nan 8.370 nan 0.000 0.481 242 H N -0.915 118.191 119.070 0.061 0.000 2.390 242 H HA -0.137 4.416 4.556 -0.004 0.000 0.298 242 H C 1.480 176.838 175.328 0.051 0.000 1.106 242 H CA 1.977 58.059 56.048 0.057 0.000 1.297 242 H CB -0.454 29.337 29.762 0.047 0.000 1.375 242 H HN 0.639 nan 8.280 nan 0.000 0.509 243 E N 0.740 120.957 120.200 0.028 0.000 2.472 243 E HA -0.054 4.294 4.350 -0.003 0.000 0.200 243 E C 1.114 177.758 176.600 0.073 0.000 1.046 243 E CA 0.625 57.104 56.400 0.132 0.000 0.871 243 E CB -0.397 29.318 29.700 0.024 0.000 0.806 243 E HN 0.825 nan 8.360 nan 0.000 0.533 244 G N 0.590 109.423 108.800 0.056 0.000 2.176 244 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.232 244 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.232 244 G C -0.043 174.888 174.900 0.051 0.000 0.986 244 G CA 0.058 45.197 45.100 0.065 0.000 0.643 244 G HN 0.233 nan 8.290 nan 0.000 0.522 245 N N 0.319 119.031 118.700 0.019 0.000 2.444 245 N HA 0.495 5.233 4.740 -0.003 0.000 0.255 245 N C 0.462 175.989 175.510 0.027 0.000 1.255 245 N CA 0.798 53.857 53.050 0.015 0.000 0.933 245 N CB 1.984 40.463 38.487 -0.014 0.000 1.143 245 N HN 0.987 nan 8.380 nan 0.000 0.453 246 V N -3.018 116.914 119.914 0.031 0.000 3.001 246 V HA 0.995 5.113 4.120 -0.003 0.000 0.314 246 V C -0.628 175.476 176.094 0.015 0.000 1.099 246 V CA -1.057 61.268 62.300 0.041 0.000 0.989 246 V CB 1.444 33.309 31.823 0.070 0.000 1.040 246 V HN 0.818 nan 8.190 nan 0.000 0.434 247 A N 1.809 124.640 122.820 0.018 0.000 2.547 247 A HA 1.042 5.360 4.320 -0.003 0.000 0.297 247 A C -0.475 177.118 177.584 0.015 0.000 1.056 247 A CA -0.205 51.833 52.037 0.001 0.000 0.688 247 A CB 1.674 20.668 19.000 -0.009 0.000 1.282 247 A HN 2.515 nan 8.150 nan 0.000 0.400 248 A N 0.411 123.238 122.820 0.012 0.000 2.414 248 A HA 1.004 5.322 4.320 -0.003 0.000 0.306 248 A C -0.307 177.290 177.584 0.023 0.000 1.054 248 A CA 0.010 52.069 52.037 0.036 0.000 0.724 248 A CB 1.510 20.552 19.000 0.070 0.000 1.267 248 A HN 2.593 nan 8.150 nan 0.000 0.418 249 A N 0.424 123.256 122.820 0.020 0.000 2.539 249 A HA 0.860 5.178 4.320 -0.003 0.000 0.296 249 A C -1.314 176.275 177.584 0.009 0.000 1.073 249 A CA -0.482 51.553 52.037 -0.004 0.000 0.700 249 A CB 1.643 20.625 19.000 -0.031 0.000 1.296 249 A HN 2.220 nan 8.150 nan 0.000 0.405 250 V N 0.484 120.401 119.914 0.005 0.000 3.012 250 V HA 0.868 4.986 4.120 -0.003 0.000 0.307 250 V C -0.953 175.142 176.094 0.002 0.000 1.166 250 V CA 0.155 62.468 62.300 0.021 0.000 0.974 250 V CB 2.298 34.165 31.823 0.073 0.000 1.040 250 V HN 1.575 nan 8.190 nan 0.000 0.428 251 S N 3.509 119.210 115.700 0.002 0.000 2.572 251 S HA 0.811 5.279 4.470 -0.003 0.000 0.274 251 S C -1.189 173.421 174.600 0.018 0.000 1.150 251 S CA 0.052 58.254 58.200 0.004 0.000 0.944 251 S CB 1.758 64.951 63.200 -0.011 0.000 1.071 251 S HN 1.350 nan 8.310 nan 0.000 0.479 252 S N 2.127 117.843 115.700 0.027 0.000 2.588 252 S HA 0.697 5.165 4.470 -0.003 0.000 0.275 252 S C 0.655 175.272 174.600 0.028 0.000 1.130 252 S CA 0.027 58.245 58.200 0.030 0.000 0.855 252 S CB 1.349 64.572 63.200 0.038 0.000 1.116 252 S HN 0.986 nan 8.310 nan 0.000 0.472 253 G N 0.742 109.556 108.800 0.024 0.000 2.986 253 G HA2 0.502 4.460 3.960 -0.003 0.000 0.213 253 G HA3 0.502 4.460 3.960 -0.003 0.000 0.213 253 G C 0.910 175.822 174.900 0.021 0.000 1.156 253 G CA 0.351 45.464 45.100 0.021 0.000 0.763 253 G HN 1.596 nan 8.290 nan 0.000 0.547 254 G N -0.343 108.470 108.800 0.021 0.000 2.860 254 G HA2 0.033 3.991 3.960 -0.003 0.000 0.553 254 G HA3 0.033 3.991 3.960 -0.003 0.000 0.553 254 G C -0.138 174.767 174.900 0.009 0.000 1.439 254 G CA -0.343 44.768 45.100 0.019 0.000 0.879 254 G HN 1.051 nan 8.290 nan 0.000 0.545 255 L N 0.758 121.984 121.223 0.005 0.000 2.559 255 L HA 0.519 4.856 4.340 -0.003 0.000 0.282 255 L C 1.324 178.199 176.870 0.008 0.000 1.232 255 L CA 1.028 55.866 54.840 -0.002 0.000 0.885 255 L CB 0.074 42.130 42.059 -0.005 0.000 1.131 255 L HN 2.055 nan 8.230 nan 0.000 0.498 256 A N 5.636 128.460 122.820 0.007 0.000 2.477 256 A HA 0.389 4.707 4.320 -0.003 0.000 0.246 256 A C 0.818 178.412 177.584 0.016 0.000 1.078 256 A CA 0.087 52.132 52.037 0.013 0.000 0.770 256 A CB -0.410 18.602 19.000 0.019 0.000 1.011 256 A HN 1.128 nan 8.150 nan 0.000 0.494 257 L N -0.348 120.883 121.223 0.013 0.000 4.040 257 L HA -0.213 4.125 4.340 -0.003 0.000 0.410 257 L C 0.914 177.798 176.870 0.023 0.000 1.187 257 L CA 1.044 55.891 54.840 0.013 0.000 0.956 257 L CB -1.866 40.202 42.059 0.015 0.000 2.022 257 L HN 0.981 nan 8.230 nan 0.000 0.897 258 K N 0.058 120.476 120.400 0.030 0.000 2.295 258 K HA 0.162 4.480 4.320 -0.003 0.000 0.270 258 K C 0.563 177.212 176.600 0.081 0.000 1.011 258 K CA -0.608 55.712 56.287 0.056 0.000 0.953 258 K CB 0.929 33.459 32.500 0.050 0.000 0.956 258 K HN 0.100 nan 8.250 nan 0.000 0.477 259 H N 2.724 121.798 119.070 0.006 0.000 2.886 259 H HA 0.111 4.665 4.556 -0.004 0.000 0.329 259 H C -2.152 173.179 175.328 0.006 0.000 1.044 259 H CA -1.482 54.569 56.048 0.006 0.000 1.456 259 H CB 0.514 30.281 29.762 0.007 0.000 1.464 259 H HN 0.465 nan 8.280 nan 0.000 0.573 260 P HA -0.053 nan 4.420 nan 0.000 0.264 260 P C 0.631 178.035 177.300 0.173 0.000 1.173 260 P CA 1.910 65.040 63.100 0.051 0.000 0.761 260 P CB 0.250 31.913 31.700 -0.061 0.000 0.794 261 G N 1.728 110.584 108.800 0.093 0.000 2.155 261 G HA2 -0.322 3.636 3.960 -0.003 0.000 0.257 261 G HA3 -0.322 3.636 3.960 -0.003 0.000 0.257 261 G C 0.296 175.246 174.900 0.083 0.000 0.983 261 G CA -0.011 45.138 45.100 0.081 0.000 0.676 261 G HN 0.722 nan 8.290 nan 0.000 0.528 262 R N 0.362 120.918 120.500 0.093 0.000 2.248 262 R HA 0.483 4.821 4.340 -0.003 0.000 0.328 262 R C 0.086 176.428 176.300 0.071 0.000 1.067 262 R CA -0.371 55.773 56.100 0.074 0.000 0.924 262 R CB 0.534 30.880 30.300 0.076 0.000 1.013 262 R HN 0.068 nan 8.270 nan 0.000 0.454 263 V N 4.366 124.329 119.914 0.081 0.000 2.481 263 V HA 0.549 4.667 4.120 -0.003 0.000 0.286 263 V C 0.948 177.093 176.094 0.085 0.000 1.042 263 V CA -0.321 62.042 62.300 0.104 0.000 0.928 263 V CB 1.513 33.435 31.823 0.165 0.000 0.986 263 V HN 0.988 nan 8.190 nan 0.000 0.462 264 G N 2.396 111.243 108.800 0.078 0.000 3.075 264 G HA2 0.465 4.423 3.960 -0.003 0.000 0.253 264 G HA3 0.465 4.423 3.960 -0.003 0.000 0.253 264 G C 0.438 175.372 174.900 0.057 0.000 1.353 264 G CA 0.049 45.182 45.100 0.057 0.000 1.051 264 G HN 0.677 nan 8.290 nan 0.000 0.553 265 Q N -0.332 119.494 119.800 0.044 0.000 2.077 265 Q HA -0.094 4.244 4.340 -0.003 0.000 0.206 265 Q C 2.371 178.404 176.000 0.054 0.000 0.989 265 Q CA 2.616 58.442 55.803 0.040 0.000 0.853 265 Q CB -0.919 27.839 28.738 0.033 0.000 0.907 265 Q HN 0.607 nan 8.270 nan 0.000 0.418 266 A N 0.624 123.478 122.820 0.058 0.000 2.148 266 A HA -0.044 4.274 4.320 -0.003 0.000 0.222 266 A C 2.159 179.783 177.584 0.066 0.000 1.161 266 A CA 1.824 53.898 52.037 0.063 0.000 0.662 266 A CB -0.760 18.272 19.000 0.053 0.000 0.799 266 A HN 0.624 nan 8.150 nan 0.000 0.466 267 A N -1.626 121.236 122.820 0.069 0.000 2.382 267 A HA 0.540 4.858 4.320 -0.003 0.000 0.228 267 A C 0.503 178.047 177.584 -0.066 0.000 1.217 267 A CA -0.275 51.792 52.037 0.050 0.000 0.923 267 A CB 0.229 19.329 19.000 0.167 0.000 0.979 267 A HN 0.313 nan 8.150 nan 0.000 0.515 268 L N 0.817 122.040 121.223 -0.000 0.000 2.264 268 L HA 0.319 4.657 4.340 -0.003 0.000 0.289 268 L C -0.071 176.822 176.870 0.038 0.000 1.044 268 L CA -1.008 53.803 54.840 -0.048 0.000 0.807 268 L CB 0.737 42.775 42.059 -0.035 0.000 1.192 268 L HN 0.411 nan 8.230 nan 0.000 0.425 269 Y N 3.189 123.358 120.300 -0.218 0.000 2.987 269 Y HA 0.021 4.569 4.550 -0.003 0.000 0.339 269 Y C 1.421 177.195 175.900 -0.209 0.000 1.272 269 Y CA 1.509 59.254 58.100 -0.593 0.000 1.562 269 Y CB 0.551 38.583 38.460 -0.713 0.000 1.253 269 Y HN 0.855 nan 8.280 nan 0.000 0.604 270 G N 2.309 110.752 108.800 -0.595 0.000 2.196 270 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.268 270 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.268 270 G C 0.818 175.569 174.900 -0.247 0.000 0.975 270 G CA 0.627 45.514 45.100 -0.355 0.000 0.648 270 G HN 0.820 nan 8.290 nan 0.000 0.538 271 C N -0.874 118.349 119.300 -0.128 0.000 2.426 271 C HA 0.527 4.985 4.460 -0.003 0.000 0.318 271 C C 3.041 178.012 174.990 -0.031 0.000 1.451 271 C CA 1.403 60.367 59.018 -0.090 0.000 2.090 271 C CB -0.542 27.165 27.740 -0.055 0.000 2.151 271 C HN 0.678 nan 8.230 nan 0.000 0.608 272 G N -0.393 108.428 108.800 0.035 0.000 2.430 272 G HA2 0.157 4.115 3.960 -0.003 0.000 0.216 272 G HA3 0.157 4.115 3.960 -0.003 0.000 0.216 272 G C 0.504 175.460 174.900 0.094 0.000 1.146 272 G CA 1.515 46.654 45.100 0.066 0.000 0.793 272 G HN 0.763 nan 8.290 nan 0.000 0.537 273 C N -4.450 114.935 119.300 0.142 0.000 3.311 273 C HA 0.831 5.288 4.460 -0.003 0.000 0.325 273 C C -1.604 173.537 174.990 0.252 0.000 1.352 273 C CA -1.719 57.401 59.018 0.170 0.000 1.308 273 C CB 1.132 28.965 27.740 0.155 0.000 1.619 273 C HN 0.326 nan 8.230 nan 0.000 0.469 274 W N 1.098 122.381 121.300 -0.029 0.000 3.363 274 W HA 0.624 5.282 4.660 -0.003 0.000 0.306 274 W C -1.609 174.904 176.519 -0.010 0.000 1.253 274 W CA 0.039 57.341 57.345 -0.073 0.000 1.195 274 W CB 2.113 31.480 29.460 -0.156 0.000 1.366 274 W HN 1.461 nan 8.180 nan 0.000 0.551 275 A N 3.375 125.940 122.820 -0.425 0.000 2.456 275 A HA 0.546 4.864 4.320 -0.003 0.000 0.288 275 A C -1.683 175.735 177.584 -0.277 0.000 1.042 275 A CA -0.471 51.456 52.037 -0.182 0.000 0.738 275 A CB 1.910 20.847 19.000 -0.106 0.000 1.266 275 A HN 0.508 nan 8.150 nan 0.000 0.407 276 E N 2.735 122.922 120.200 -0.021 0.000 2.334 276 E HA 0.210 4.558 4.350 -0.003 0.000 0.280 276 E C -0.999 175.659 176.600 0.096 0.000 0.899 276 E CA -0.416 56.007 56.400 0.039 0.000 0.813 276 E CB 0.978 30.802 29.700 0.207 0.000 1.318 276 E HN 0.849 nan 8.360 nan 0.000 0.399 277 N N 1.648 120.385 118.700 0.061 0.000 2.381 277 N HA 0.022 4.760 4.740 -0.003 0.000 0.241 277 N C -0.028 175.535 175.510 0.089 0.000 1.279 277 N CA 0.534 53.627 53.050 0.071 0.000 0.896 277 N CB 0.622 39.136 38.487 0.046 0.000 1.118 277 N HN 0.530 nan 8.380 nan 0.000 0.438 278 T N -0.960 113.647 114.554 0.087 0.000 2.946 278 T HA 0.314 4.662 4.350 -0.003 0.000 0.312 278 T C 0.541 175.278 174.700 0.062 0.000 1.066 278 T CA -0.645 61.500 62.100 0.075 0.000 1.138 278 T CB 0.811 69.704 68.868 0.042 0.000 1.014 278 T HN 0.556 nan 8.240 nan 0.000 0.544 279 G N -0.040 108.801 108.800 0.068 0.000 2.766 279 G HA2 0.638 4.596 3.960 -0.003 0.000 0.288 279 G HA3 0.638 4.596 3.960 -0.003 0.000 0.288 279 G C 0.807 175.757 174.900 0.084 0.000 1.408 279 G CA -0.471 44.671 45.100 0.070 0.000 0.852 279 G HN 0.954 nan 8.290 nan 0.000 0.487 280 A N -1.082 121.800 122.820 0.103 0.000 2.042 280 A HA -0.099 4.219 4.320 -0.003 0.000 0.222 280 A C 1.854 179.582 177.584 0.240 0.000 1.167 280 A CA 2.656 54.783 52.037 0.150 0.000 0.649 280 A CB -0.547 18.556 19.000 0.172 0.000 0.809 280 A HN 0.673 nan 8.150 nan 0.000 0.457 281 H N -0.410 118.661 119.070 0.002 0.000 2.367 281 H HA 0.094 4.648 4.556 -0.003 0.000 0.304 281 H C 0.503 175.828 175.328 -0.005 0.000 1.023 281 H CA 0.542 56.587 56.048 -0.005 0.000 1.342 281 H CB -0.126 29.636 29.762 -0.001 0.000 1.486 281 H HN 0.601 nan 8.280 nan 0.000 0.596 282 N N 2.968 121.762 118.700 0.157 0.000 2.405 282 N HA 0.015 4.753 4.740 -0.003 0.000 0.260 282 N C -2.322 173.217 175.510 0.048 0.000 1.152 282 N CA -1.269 51.846 53.050 0.109 0.000 0.948 282 N CB 1.674 40.257 38.487 0.160 0.000 1.111 282 N HN 0.082 nan 8.380 nan 0.000 0.485 283 P HA -0.053 nan 4.420 nan 0.000 0.218 283 P C -0.483 176.669 177.300 -0.247 0.000 1.149 283 P CA 1.183 64.154 63.100 -0.217 0.000 0.817 283 P CB 0.012 31.464 31.700 -0.412 0.000 0.785 284 Y N -1.081 119.245 120.300 0.044 0.000 2.342 284 Y HA 0.348 4.896 4.550 -0.004 0.000 0.334 284 Y C 0.918 176.859 175.900 0.068 0.000 1.067 284 Y CA -0.841 57.288 58.100 0.049 0.000 1.128 284 Y CB 0.747 39.232 38.460 0.042 0.000 1.200 284 Y HN -0.336 nan 8.280 nan 0.000 0.464 285 S N 2.138 117.984 115.700 0.243 0.000 2.481 285 S HA 0.349 4.817 4.470 -0.003 0.000 0.276 285 S C 0.061 174.768 174.600 0.178 0.000 1.247 285 S CA -0.537 57.766 58.200 0.171 0.000 1.053 285 S CB -0.116 63.163 63.200 0.131 0.000 0.925 285 S HN 0.692 nan 8.310 nan 0.000 0.491 286 T N 0.253 114.912 114.554 0.175 0.000 2.893 286 T HA 0.843 5.191 4.350 -0.003 0.000 0.291 286 T C -0.775 174.028 174.700 0.172 0.000 1.028 286 T CA -0.984 61.216 62.100 0.167 0.000 0.995 286 T CB 1.847 70.824 68.868 0.181 0.000 1.051 286 T HN 0.586 nan 8.240 nan 0.000 0.470 287 A N 2.037 124.950 122.820 0.155 0.000 2.427 287 A HA 0.776 5.094 4.320 -0.003 0.000 0.298 287 A C -1.079 176.595 177.584 0.150 0.000 1.036 287 A CA -0.740 51.386 52.037 0.148 0.000 0.701 287 A CB 1.708 20.780 19.000 0.119 0.000 1.250 287 A HN 1.026 nan 8.150 nan 0.000 0.412 288 V N 0.834 120.846 119.914 0.164 0.000 2.841 288 V HA 0.825 4.943 4.120 -0.003 0.000 0.310 288 V C -0.105 176.066 176.094 0.130 0.000 1.090 288 V CA -0.530 61.849 62.300 0.131 0.000 0.930 288 V CB 2.138 34.017 31.823 0.093 0.000 1.014 288 V HN 0.993 nan 8.190 nan 0.000 0.425 289 S N 2.036 117.809 115.700 0.121 0.000 2.571 289 S HA 0.798 5.266 4.470 -0.003 0.000 0.284 289 S C -0.305 174.360 174.600 0.109 0.000 1.128 289 S CA -0.058 58.229 58.200 0.145 0.000 0.970 289 S CB 1.775 65.095 63.200 0.199 0.000 1.039 289 S HN 1.128 nan 8.310 nan 0.000 0.485 290 T N 0.859 115.459 114.554 0.076 0.000 2.922 290 T HA 0.868 5.216 4.350 -0.003 0.000 0.281 290 T C -0.105 174.586 174.700 -0.015 0.000 1.005 290 T CA -0.730 61.354 62.100 -0.026 0.000 0.982 290 T CB 1.563 70.391 68.868 -0.067 0.000 1.158 290 T HN 0.654 nan 8.240 nan 0.000 0.566 291 S N -1.533 114.111 115.700 -0.093 0.000 2.578 291 S HA 0.706 5.174 4.470 -0.003 0.000 0.272 291 S C -0.225 174.355 174.600 -0.033 0.000 1.145 291 S CA 0.503 58.668 58.200 -0.059 0.000 0.835 291 S CB 0.837 63.915 63.200 -0.204 0.000 1.104 291 S HN 2.308 nan 8.310 nan 0.000 0.458 292 G N 0.819 109.612 108.800 -0.010 0.000 2.384 292 G HA2 -0.103 3.855 3.960 -0.003 0.000 0.204 292 G HA3 -0.103 3.855 3.960 -0.003 0.000 0.204 292 G C 0.070 174.979 174.900 0.016 0.000 1.237 292 G CA -0.273 44.833 45.100 0.009 0.000 1.060 292 G HN 1.707 nan 8.290 nan 0.000 0.514 293 C N 2.502 121.820 119.300 0.030 0.000 2.698 293 C HA 0.456 4.914 4.460 -0.003 0.000 0.394 293 C C 2.351 177.321 174.990 -0.035 0.000 1.358 293 C CA 1.145 60.117 59.018 -0.077 0.000 1.428 293 C CB -1.336 26.266 27.740 -0.231 0.000 2.259 293 C HN 1.828 nan 8.230 nan 0.000 0.614 294 G N 4.112 112.893 108.800 -0.032 0.000 2.505 294 G HA2 -0.223 3.735 3.960 -0.003 0.000 0.220 294 G HA3 -0.223 3.735 3.960 -0.003 0.000 0.220 294 G C 1.450 176.362 174.900 0.020 0.000 1.145 294 G CA 0.982 46.087 45.100 0.007 0.000 0.761 294 G HN 0.832 nan 8.290 nan 0.000 0.571 295 E N 0.472 120.650 120.200 -0.036 0.000 2.077 295 E HA -0.129 4.219 4.350 -0.003 0.000 0.193 295 E C 2.062 178.738 176.600 0.127 0.000 0.989 295 E CA 1.142 57.548 56.400 0.011 0.000 0.800 295 E CB -0.658 29.017 29.700 -0.041 0.000 0.746 295 E HN 0.739 nan 8.360 nan 0.000 0.452 296 H N 0.370 119.492 119.070 0.086 0.000 2.353 296 H HA -0.039 4.515 4.556 -0.003 0.000 0.300 296 H C 2.335 177.820 175.328 0.262 0.000 1.090 296 H CA 0.797 56.925 56.048 0.135 0.000 1.327 296 H CB 0.039 29.861 29.762 0.100 0.000 1.383 296 H HN 0.036 nan 8.280 nan 0.000 0.508 297 L N -0.160 121.262 121.223 0.332 0.000 2.109 297 L HA -0.124 4.214 4.340 -0.003 0.000 0.207 297 L C 2.442 179.349 176.870 0.062 0.000 1.086 297 L CA 0.376 55.317 54.840 0.169 0.000 0.760 297 L CB -0.148 41.949 42.059 0.063 0.000 0.910 297 L HN 0.104 nan 8.230 nan 0.000 0.437 298 V N -0.023 119.928 119.914 0.061 0.000 2.261 298 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 298 V C 2.553 178.636 176.094 -0.017 0.000 1.047 298 V CA 1.794 64.102 62.300 0.012 0.000 1.015 298 V CB -0.579 31.261 31.823 0.028 0.000 0.642 298 V HN 0.383 nan 8.190 nan 0.000 0.446 299 R N 0.503 121.017 120.500 0.024 0.000 2.193 299 R HA -0.101 4.237 4.340 -0.003 0.000 0.229 299 R C 2.076 178.262 176.300 -0.190 0.000 1.110 299 R CA 1.671 57.755 56.100 -0.028 0.000 0.988 299 R CB -0.456 29.902 30.300 0.098 0.000 0.871 299 R HN 0.751 nan 8.270 nan 0.000 0.458 300 T N -2.027 112.474 114.554 -0.088 0.000 3.060 300 T HA 0.224 4.572 4.350 -0.003 0.000 0.249 300 T C 0.928 175.507 174.700 -0.202 0.000 1.079 300 T CA -0.282 61.737 62.100 -0.134 0.000 1.013 300 T CB -0.064 68.870 68.868 0.111 0.000 0.975 300 T HN 0.187 nan 8.240 nan 0.000 0.518 301 I N 0.744 121.200 120.570 -0.191 0.000 6.170 301 I HA -0.276 3.892 4.170 -0.003 0.000 0.126 301 I C 1.451 177.403 176.117 -0.275 0.000 1.661 301 I CA -0.201 60.958 61.300 -0.235 0.000 2.441 301 I CB -1.610 36.218 38.000 -0.287 0.000 3.131 301 I HN 0.259 nan 8.210 nan 0.000 0.276 302 L N 1.734 122.821 121.223 -0.227 0.000 2.034 302 L HA -0.287 4.051 4.340 -0.003 0.000 0.217 302 L C 2.690 179.385 176.870 -0.292 0.000 1.077 302 L CA 2.851 57.524 54.840 -0.279 0.000 0.769 302 L CB -0.406 41.427 42.059 -0.377 0.000 0.890 302 L HN 0.529 nan 8.230 nan 0.000 0.435 303 A N -0.727 121.945 122.820 -0.246 0.000 1.873 303 A HA -0.323 3.995 4.320 -0.003 0.000 0.218 303 A C 2.558 179.927 177.584 -0.358 0.000 1.193 303 A CA 2.298 54.218 52.037 -0.194 0.000 0.629 303 A CB -0.759 18.201 19.000 -0.067 0.000 0.826 303 A HN 0.523 nan 8.150 nan 0.000 0.447 304 R N -0.904 119.209 120.500 -0.644 0.000 2.115 304 R HA -0.145 4.193 4.340 -0.003 0.000 0.230 304 R C 2.059 177.796 176.300 -0.939 0.000 1.111 304 R CA 1.569 56.904 56.100 -1.274 0.000 0.976 304 R CB -0.182 29.110 30.300 -1.679 0.000 0.870 304 R HN 0.509 nan 8.270 nan 0.000 0.445 305 E N 0.047 119.884 120.200 -0.605 0.000 2.110 305 E HA -0.155 4.193 4.350 -0.003 0.000 0.193 305 E C 1.711 178.148 176.600 -0.271 0.000 0.988 305 E CA 1.463 57.620 56.400 -0.404 0.000 0.804 305 E CB -0.278 29.255 29.700 -0.277 0.000 0.745 305 E HN 0.369 nan 8.360 nan 0.000 0.458 306 C N -0.683 118.461 119.300 -0.260 0.000 2.435 306 C HA -0.004 4.454 4.460 -0.003 0.000 0.279 306 C C 2.895 177.814 174.990 -0.118 0.000 1.321 306 C CA 1.050 59.970 59.018 -0.163 0.000 1.752 306 C CB -0.988 26.665 27.740 -0.146 0.000 1.959 306 C HN 0.472 nan 8.230 nan 0.000 0.500 307 S N -0.783 114.809 115.700 -0.180 0.000 2.383 307 S HA -0.138 4.330 4.470 -0.003 0.000 0.227 307 S C 1.637 176.265 174.600 0.047 0.000 1.026 307 S CA 1.195 59.363 58.200 -0.054 0.000 0.981 307 S CB -0.495 62.654 63.200 -0.085 0.000 0.818 307 S HN 0.767 nan 8.310 nan 0.000 0.472 308 H N 0.118 119.095 119.070 -0.154 0.000 2.326 308 H HA 0.049 4.602 4.556 -0.004 0.000 0.301 308 H C 2.532 177.828 175.328 -0.054 0.000 1.081 308 H CA 0.886 56.877 56.048 -0.095 0.000 1.334 308 H CB -0.151 29.529 29.762 -0.136 0.000 1.385 308 H HN 0.543 nan 8.280 nan 0.000 0.504 309 A N 1.222 124.079 122.820 0.063 0.000 1.908 309 A HA -0.143 4.175 4.320 -0.003 0.000 0.218 309 A C 2.260 179.846 177.584 0.003 0.000 1.181 309 A CA 1.077 53.121 52.037 0.012 0.000 0.627 309 A CB -0.837 18.146 19.000 -0.028 0.000 0.818 309 A HN 0.313 nan 8.150 nan 0.000 0.445 310 L N -0.107 121.112 121.223 -0.007 0.000 2.642 310 L HA -0.161 4.177 4.340 -0.003 0.000 0.236 310 L C 2.012 178.888 176.870 0.011 0.000 1.169 310 L CA 0.436 55.254 54.840 -0.036 0.000 0.851 310 L CB -0.380 41.648 42.059 -0.052 0.000 0.968 310 L HN 0.430 nan 8.230 nan 0.000 0.453 311 Q N -0.134 119.719 119.800 0.087 0.000 2.451 311 Q HA 0.157 4.495 4.340 -0.003 0.000 0.206 311 Q C 1.039 177.132 176.000 0.154 0.000 0.947 311 Q CA 0.359 56.269 55.803 0.179 0.000 0.937 311 Q CB -0.037 28.774 28.738 0.122 0.000 1.025 311 Q HN 0.458 nan 8.270 nan 0.000 0.511 312 A N 0.617 123.483 122.820 0.077 0.000 2.310 312 A HA 0.094 4.412 4.320 -0.003 0.000 0.260 312 A C 1.171 178.805 177.584 0.085 0.000 1.112 312 A CA -0.188 51.883 52.037 0.057 0.000 0.804 312 A CB 0.457 19.468 19.000 0.017 0.000 1.081 312 A HN 0.106 nan 8.150 nan 0.000 0.499 313 E N -0.196 120.042 120.200 0.065 0.000 2.007 313 E HA -0.131 4.217 4.350 -0.003 0.000 0.194 313 E C 0.006 176.617 176.600 0.018 0.000 0.999 313 E CA 1.552 57.996 56.400 0.073 0.000 0.811 313 E CB 0.037 29.762 29.700 0.042 0.000 0.762 313 E HN 0.698 nan 8.360 nan 0.000 0.450 314 D N -0.658 119.738 120.400 -0.008 0.000 2.393 314 D HA 0.166 4.804 4.640 -0.003 0.000 0.232 314 D C 0.477 176.750 176.300 -0.044 0.000 1.192 314 D CA 0.363 54.344 54.000 -0.031 0.000 0.882 314 D CB 0.965 41.752 40.800 -0.023 0.000 1.038 314 D HN 0.221 nan 8.370 nan 0.000 0.499 315 A N 4.809 127.574 122.820 -0.092 0.000 1.859 315 A HA -0.278 4.040 4.320 -0.003 0.000 0.217 315 A C 2.122 179.660 177.584 -0.077 0.000 1.198 315 A CA 1.555 53.520 52.037 -0.120 0.000 0.629 315 A CB -0.924 17.959 19.000 -0.194 0.000 0.830 315 A HN 0.844 nan 8.150 nan 0.000 0.446 316 H N -0.673 118.302 119.070 -0.159 0.000 2.353 316 H HA -0.206 4.348 4.556 -0.003 0.000 0.298 316 H C 2.235 177.495 175.328 -0.113 0.000 1.103 316 H CA 2.438 58.394 56.048 -0.154 0.000 1.293 316 H CB -0.105 29.556 29.762 -0.168 0.000 1.372 316 H HN 0.540 nan 8.280 nan 0.000 0.501 317 Q N 0.610 120.466 119.800 0.093 0.000 2.079 317 Q HA -0.013 4.325 4.340 -0.003 0.000 0.200 317 Q C 2.415 178.406 176.000 -0.015 0.000 0.974 317 Q CA 1.884 57.716 55.803 0.048 0.000 0.840 317 Q CB -0.631 28.122 28.738 0.025 0.000 0.898 317 Q HN 0.477 nan 8.270 nan 0.000 0.430 318 A N 0.389 123.189 122.820 -0.033 0.000 1.858 318 A HA -0.160 4.158 4.320 -0.003 0.000 0.216 318 A C 2.043 179.586 177.584 -0.068 0.000 1.190 318 A CA 1.615 53.626 52.037 -0.043 0.000 0.617 318 A CB -1.092 17.882 19.000 -0.043 0.000 0.827 318 A HN 0.472 nan 8.150 nan 0.000 0.443 319 L N -0.657 120.502 121.223 -0.106 0.000 2.043 319 L HA -0.164 4.174 4.340 -0.003 0.000 0.212 319 L C 2.281 179.073 176.870 -0.130 0.000 1.075 319 L CA 2.287 57.046 54.840 -0.135 0.000 0.752 319 L CB -0.664 41.279 42.059 -0.193 0.000 0.891 319 L HN 0.403 nan 8.230 nan 0.000 0.432 320 L N -0.279 120.858 121.223 -0.144 0.000 1.994 320 L HA -0.188 4.150 4.340 -0.003 0.000 0.208 320 L C 2.385 179.229 176.870 -0.045 0.000 1.071 320 L CA 1.862 56.639 54.840 -0.105 0.000 0.745 320 L CB -0.746 41.259 42.059 -0.089 0.000 0.892 320 L HN 0.405 nan 8.230 nan 0.000 0.431 321 E N -1.217 118.964 120.200 -0.032 0.000 2.204 321 E HA -0.188 4.160 4.350 -0.003 0.000 0.195 321 E C 1.884 178.481 176.600 -0.005 0.000 0.990 321 E CA 1.511 57.904 56.400 -0.012 0.000 0.821 321 E CB -0.205 29.489 29.700 -0.009 0.000 0.750 321 E HN 0.570 nan 8.360 nan 0.000 0.477 322 T N 1.001 115.542 114.554 -0.022 0.000 2.770 322 T HA -0.077 4.271 4.350 -0.003 0.000 0.263 322 T C 1.764 176.475 174.700 0.018 0.000 1.039 322 T CA 0.773 62.861 62.100 -0.019 0.000 1.142 322 T CB -0.007 68.826 68.868 -0.059 0.000 0.868 322 T HN 0.068 nan 8.240 nan 0.000 0.435 323 M N 1.466 121.072 119.600 0.009 0.000 2.267 323 M HA -0.058 4.420 4.480 -0.003 0.000 0.263 323 M C 2.028 178.422 176.300 0.158 0.000 1.063 323 M CA 1.448 56.806 55.300 0.096 0.000 1.090 323 M CB -0.994 31.635 32.600 0.048 0.000 1.392 323 M HN 0.414 nan 8.290 nan 0.000 0.422 324 Q N -0.507 119.338 119.800 0.075 0.000 2.141 324 Q HA 0.019 4.357 4.340 -0.003 0.000 0.194 324 Q C 1.772 177.802 176.000 0.049 0.000 0.975 324 Q CA 0.750 56.586 55.803 0.054 0.000 0.834 324 Q CB -0.060 28.693 28.738 0.025 0.000 0.916 324 Q HN 0.503 nan 8.270 nan 0.000 0.484 325 N N 0.758 119.482 118.700 0.040 0.000 2.331 325 N HA -0.055 4.683 4.740 -0.003 0.000 0.180 325 N C 0.981 176.525 175.510 0.057 0.000 1.019 325 N CA 0.916 53.988 53.050 0.037 0.000 0.881 325 N CB 0.165 38.667 38.487 0.025 0.000 0.972 325 N HN 0.104 nan 8.380 nan 0.000 0.435 326 K N -0.865 119.580 120.400 0.075 0.000 2.399 326 K HA 0.168 4.486 4.320 -0.003 0.000 0.204 326 K C 0.123 176.833 176.600 0.184 0.000 1.023 326 K CA -0.162 56.178 56.287 0.088 0.000 1.127 326 K CB 0.582 33.101 32.500 0.032 0.000 0.856 326 K HN 0.077 nan 8.250 nan 0.000 0.514 327 F N -0.048 119.885 119.950 -0.029 0.000 1.901 327 F HA 0.242 4.767 4.527 -0.003 0.000 0.224 327 F C 1.591 177.365 175.800 -0.044 0.000 1.236 327 F CA -0.360 57.617 58.000 -0.038 0.000 1.304 327 F CB -0.358 38.618 39.000 -0.039 0.000 1.866 327 F HN -0.271 nan 8.300 nan 0.000 0.262 328 I N 0.738 121.237 120.570 -0.119 0.000 2.118 328 I HA -0.297 3.871 4.170 -0.003 0.000 0.241 328 I C 1.457 177.485 176.117 -0.147 0.000 1.070 328 I CA 2.063 63.224 61.300 -0.231 0.000 1.327 328 I CB -0.811 37.133 38.000 -0.094 0.000 1.034 328 I HN 0.183 nan 8.210 nan 0.000 0.405 329 S N -0.027 115.641 115.700 -0.053 0.000 2.634 329 S HA 0.070 4.538 4.470 -0.003 0.000 0.221 329 S C 0.763 175.362 174.600 -0.002 0.000 0.952 329 S CA -0.256 57.926 58.200 -0.031 0.000 0.930 329 S CB -0.075 63.119 63.200 -0.010 0.000 0.780 329 S HN 0.323 nan 8.310 nan 0.000 0.498 330 S N 2.991 118.701 115.700 0.016 0.000 2.525 330 S HA 0.134 4.602 4.470 -0.003 0.000 0.285 330 S C -1.479 173.181 174.600 0.100 0.000 1.283 330 S CA -1.317 56.939 58.200 0.092 0.000 1.072 330 S CB 0.640 63.923 63.200 0.139 0.000 0.867 330 S HN 0.046 nan 8.310 nan 0.000 0.492 331 P HA -0.130 nan 4.420 nan 0.000 0.217 331 P C 0.702 177.969 177.300 -0.055 0.000 1.151 331 P CA 1.399 64.494 63.100 -0.009 0.000 0.849 331 P CB -0.016 31.638 31.700 -0.076 0.000 0.787 332 F N -1.814 118.126 119.950 -0.018 0.000 2.546 332 F HA -0.030 4.495 4.527 -0.003 0.000 0.298 332 F C 1.797 177.582 175.800 -0.026 0.000 1.120 332 F CA 1.011 59.005 58.000 -0.011 0.000 1.456 332 F CB -0.689 38.315 39.000 0.006 0.000 1.088 332 F HN -0.099 nan 8.300 nan 0.000 0.572 333 L N -1.227 120.053 121.223 0.096 0.000 2.906 333 L HA 0.346 4.684 4.340 -0.003 0.000 0.255 333 L C 2.099 178.929 176.870 -0.067 0.000 1.166 333 L CA 0.075 54.899 54.840 -0.027 0.000 0.977 333 L CB -0.384 41.573 42.059 -0.170 0.000 1.313 333 L HN 0.014 nan 8.230 nan 0.000 0.549 334 A N 0.173 122.967 122.820 -0.044 0.000 2.148 334 A HA -0.187 4.131 4.320 -0.003 0.000 0.222 334 A C 2.300 179.856 177.584 -0.047 0.000 1.161 334 A CA 2.183 54.188 52.037 -0.053 0.000 0.662 334 A CB -0.244 18.724 19.000 -0.054 0.000 0.799 334 A HN 0.415 nan 8.150 nan 0.000 0.466 335 S N -0.390 115.289 115.700 -0.036 0.000 2.470 335 S HA 0.048 4.516 4.470 -0.003 0.000 0.222 335 S C 0.438 175.028 174.600 -0.017 0.000 1.024 335 S CA -0.125 58.062 58.200 -0.021 0.000 0.931 335 S CB 0.069 63.265 63.200 -0.007 0.000 0.791 335 S HN 0.562 nan 8.310 nan 0.000 0.513 336 E N 3.393 123.573 120.200 -0.034 0.000 2.257 336 E HA 0.111 4.459 4.350 -0.003 0.000 0.278 336 E C -1.062 175.498 176.600 -0.067 0.000 1.049 336 E CA -0.123 56.258 56.400 -0.032 0.000 0.876 336 E CB 0.437 30.071 29.700 -0.110 0.000 1.035 336 E HN 0.433 nan 8.360 nan 0.000 0.419 337 D N 1.504 121.891 120.400 -0.022 0.000 2.483 337 D HA 0.431 5.069 4.640 -0.003 0.000 0.220 337 D C 0.399 176.685 176.300 -0.023 0.000 1.173 337 D CA -0.611 53.373 54.000 -0.026 0.000 0.964 337 D CB 0.502 41.300 40.800 -0.003 0.000 1.046 337 D HN 0.518 nan 8.370 nan 0.000 0.517 338 G N 0.426 109.182 108.800 -0.073 0.000 3.448 338 G HA2 0.061 4.019 3.960 -0.003 0.000 0.685 338 G HA3 0.061 4.019 3.960 -0.003 0.000 0.685 338 G C -0.848 173.969 174.900 -0.139 0.000 1.151 338 G CA -0.978 44.082 45.100 -0.066 0.000 1.023 338 G HN 0.482 nan 8.290 nan 0.000 0.499 339 V N 3.769 123.521 119.914 -0.270 0.000 2.370 339 V HA 0.672 4.790 4.120 -0.003 0.000 0.283 339 V C 0.630 176.596 176.094 -0.214 0.000 1.023 339 V CA -0.564 61.428 62.300 -0.512 0.000 0.857 339 V CB 1.455 32.735 31.823 -0.905 0.000 0.985 339 V HN 0.646 nan 8.190 nan 0.000 0.443 340 L N 5.094 126.371 121.223 0.090 0.000 2.325 340 L HA 0.952 5.290 4.340 -0.003 0.000 0.281 340 L C 0.446 177.531 176.870 0.358 0.000 1.004 340 L CA -0.045 54.910 54.840 0.192 0.000 0.823 340 L CB 1.765 43.903 42.059 0.132 0.000 1.236 340 L HN 0.808 nan 8.230 nan 0.000 0.415 341 G N 1.272 110.324 108.800 0.419 0.000 2.547 341 G HA2 0.652 4.609 3.960 -0.003 0.000 0.291 341 G HA3 0.652 4.609 3.960 -0.003 0.000 0.291 341 G C -1.602 173.412 174.900 0.190 0.000 1.471 341 G CA -0.257 45.053 45.100 0.350 0.000 0.798 341 G HN 0.741 nan 8.290 nan 0.000 0.504 342 G N -1.452 107.359 108.800 0.018 0.000 2.696 342 G HA2 0.896 4.854 3.960 -0.003 0.000 0.295 342 G HA3 0.896 4.854 3.960 -0.003 0.000 0.295 342 G C -0.958 173.872 174.900 -0.117 0.000 1.398 342 G CA 0.065 45.171 45.100 0.011 0.000 0.920 342 G HN 1.934 nan 8.290 nan 0.000 0.492 343 V N -0.967 118.909 119.914 -0.063 0.000 2.971 343 V HA 0.878 4.996 4.120 -0.003 0.000 0.309 343 V C -0.508 175.617 176.094 0.052 0.000 1.130 343 V CA -1.192 61.068 62.300 -0.067 0.000 0.964 343 V CB 1.522 33.286 31.823 -0.098 0.000 1.029 343 V HN 1.202 nan 8.190 nan 0.000 0.427 344 I N 2.702 123.334 120.570 0.103 0.000 2.545 344 I HA 1.001 5.169 4.170 -0.003 0.000 0.292 344 I C -0.441 175.783 176.117 0.178 0.000 1.040 344 I CA -1.072 60.363 61.300 0.226 0.000 1.068 344 I CB 1.966 40.156 38.000 0.317 0.000 1.251 344 I HN 0.927 nan 8.210 nan 0.000 0.424 345 V N 3.994 124.018 119.914 0.184 0.000 3.188 345 V HA 0.861 4.979 4.120 -0.003 0.000 0.305 345 V C -1.403 174.809 176.094 0.196 0.000 1.232 345 V CA -0.750 61.638 62.300 0.147 0.000 1.043 345 V CB 1.943 33.806 31.823 0.066 0.000 1.068 345 V HN 1.058 nan 8.190 nan 0.000 0.439 346 L N 0.020 121.351 121.223 0.180 0.000 2.445 346 L HA 0.889 5.227 4.340 -0.003 0.000 0.262 346 L C -0.743 176.198 176.870 0.118 0.000 0.974 346 L CA -0.930 54.037 54.840 0.211 0.000 0.822 346 L CB 2.099 44.355 42.059 0.328 0.000 1.339 346 L HN 1.046 nan 8.230 nan 0.000 0.409 347 R N 1.607 122.141 120.500 0.057 0.000 2.502 347 R HA 0.820 5.157 4.340 -0.003 0.000 0.300 347 R C -0.933 175.388 176.300 0.035 0.000 0.984 347 R CA 0.086 56.186 56.100 -0.001 0.000 0.882 347 R CB 1.656 31.839 30.300 -0.195 0.000 1.180 347 R HN 1.111 nan 8.270 nan 0.000 0.444 348 S N 2.525 118.301 115.700 0.127 0.000 2.715 348 S HA 0.840 5.308 4.470 -0.003 0.000 0.307 348 S C -0.654 174.086 174.600 0.234 0.000 1.119 348 S CA -0.359 57.929 58.200 0.147 0.000 0.937 348 S CB 1.752 65.028 63.200 0.126 0.000 1.150 348 S HN 1.005 nan 8.310 nan 0.000 0.521 349 C N -1.097 118.306 119.300 0.171 0.000 3.175 349 C HA 0.817 5.275 4.460 -0.003 0.000 0.399 349 C C -0.280 174.761 174.990 0.084 0.000 1.053 349 C CA -0.203 58.897 59.018 0.136 0.000 1.102 349 C CB 0.095 27.938 27.740 0.172 0.000 1.488 349 C HN 1.504 nan 8.230 nan 0.000 0.580 350 R N 0.513 121.044 120.500 0.052 0.000 2.441 350 R HA 0.818 5.156 4.340 -0.003 0.000 0.284 350 R C -0.012 176.304 176.300 0.027 0.000 1.070 350 R CA 0.462 56.586 56.100 0.040 0.000 1.047 350 R CB 0.080 30.400 30.300 0.034 0.000 1.016 350 R HN 1.319 nan 8.270 nan 0.000 0.477 363 T N -1.309 113.261 114.554 0.027 0.000 2.887 363 T HA 0.800 5.148 4.350 -0.003 0.000 0.292 363 T C -1.414 173.311 174.700 0.042 0.000 1.087 363 T CA -0.845 61.275 62.100 0.033 0.000 1.009 363 T CB 1.739 70.622 68.868 0.025 0.000 1.203 363 T HN 0.261 nan 8.240 nan 0.000 0.518 364 L N 2.474 123.727 121.223 0.049 0.000 2.366 364 L HA 0.498 4.836 4.340 -0.003 0.000 0.266 364 L C -0.751 176.146 176.870 0.045 0.000 1.010 364 L CA -1.050 53.825 54.840 0.059 0.000 0.879 364 L CB 1.110 43.217 42.059 0.080 0.000 1.228 364 L HN 0.730 nan 8.230 nan 0.000 0.439 365 L N 6.363 127.612 121.223 0.042 0.000 2.369 365 L HA 0.361 4.699 4.340 -0.003 0.000 0.279 365 L C -0.881 175.997 176.870 0.013 0.000 1.108 365 L CA 0.235 55.087 54.840 0.020 0.000 0.852 365 L CB 1.084 43.163 42.059 0.033 0.000 1.169 365 L HN 0.319 nan 8.230 nan 0.000 0.452 366 V N 6.084 125.975 119.914 -0.038 0.000 2.409 366 V HA 0.392 4.510 4.120 -0.003 0.000 0.291 366 V C -0.130 175.885 176.094 -0.131 0.000 1.020 366 V CA -0.804 61.461 62.300 -0.059 0.000 0.848 366 V CB 1.890 33.656 31.823 -0.095 0.000 0.990 366 V HN 0.704 nan 8.190 nan 0.000 0.430 367 E N 5.204 125.323 120.200 -0.135 0.000 2.158 367 E HA 0.628 4.976 4.350 -0.003 0.000 0.271 367 E C -1.247 175.264 176.600 -0.148 0.000 0.911 367 E CA -0.470 55.774 56.400 -0.260 0.000 0.767 367 E CB 2.017 31.560 29.700 -0.261 0.000 1.120 367 E HN 0.619 nan 8.360 nan 0.000 0.405 368 F N 1.261 121.102 119.950 -0.181 0.000 2.551 368 F HA 0.746 5.271 4.527 -0.003 0.000 0.316 368 F C -1.529 174.171 175.800 -0.166 0.000 1.089 368 F CA -1.218 56.739 58.000 -0.071 0.000 0.915 368 F CB 0.703 39.772 39.000 0.115 0.000 1.186 368 F HN 0.167 nan 8.300 nan 0.000 0.456 369 L N 1.886 123.147 121.223 0.063 0.000 2.397 369 L HA 0.744 5.082 4.340 -0.003 0.000 0.251 369 L C -1.538 175.385 176.870 0.088 0.000 1.064 369 L CA -0.647 54.087 54.840 -0.177 0.000 0.859 369 L CB 1.986 43.871 42.059 -0.290 0.000 1.468 369 L HN 0.897 nan 8.230 nan 0.000 0.411 370 W N -0.659 120.678 121.300 0.062 0.000 3.129 370 W HA 0.879 5.537 4.660 -0.004 0.000 0.333 370 W C -1.028 175.477 176.519 -0.023 0.000 1.141 370 W CA -1.114 56.271 57.345 0.066 0.000 1.224 370 W CB 1.286 30.843 29.460 0.161 0.000 1.393 370 W HN 0.508 nan 8.180 nan 0.000 0.499 371 S N 1.864 117.684 115.700 0.199 0.000 2.564 371 S HA 0.821 5.289 4.470 -0.003 0.000 0.274 371 S C -1.591 173.057 174.600 0.079 0.000 1.124 371 S CA -0.569 57.644 58.200 0.022 0.000 0.869 371 S CB 0.868 64.023 63.200 -0.075 0.000 1.105 371 S HN 1.136 nan 8.310 nan 0.000 0.472 372 H N -1.069 118.063 119.070 0.104 0.000 3.060 372 H HA 0.475 5.029 4.556 -0.004 0.000 0.330 372 H C -0.070 175.325 175.328 0.110 0.000 1.305 372 H CA -0.213 55.890 56.048 0.092 0.000 1.209 372 H CB 0.540 30.340 29.762 0.064 0.000 1.913 372 H HN 0.417 nan 8.280 nan 0.000 0.534 373 T N -1.390 113.368 114.554 0.341 0.000 3.054 373 T HA 0.213 4.561 4.350 -0.003 0.000 0.255 373 T C 0.464 175.301 174.700 0.228 0.000 1.035 373 T CA 0.389 62.639 62.100 0.251 0.000 0.941 373 T CB -0.575 68.417 68.868 0.207 0.000 1.026 373 T HN 0.910 nan 8.240 nan 0.000 0.533 374 T N -0.623 114.072 114.554 0.236 0.000 2.902 374 T HA 0.429 4.777 4.350 -0.003 0.000 0.280 374 T C 0.988 175.723 174.700 0.058 0.000 0.992 374 T CA -0.705 61.442 62.100 0.079 0.000 1.015 374 T CB 1.697 70.532 68.868 -0.054 0.000 1.044 374 T HN 0.125 nan 8.240 nan 0.000 0.520 375 E N 0.486 120.718 120.200 0.053 0.000 2.147 375 E HA -0.094 4.254 4.350 -0.003 0.000 0.199 375 E C 0.937 177.518 176.600 -0.031 0.000 1.005 375 E CA 1.587 58.032 56.400 0.075 0.000 0.810 375 E CB 0.020 29.812 29.700 0.154 0.000 0.736 375 E HN 0.818 nan 8.360 nan 0.000 0.460 376 S N -1.496 114.064 115.700 -0.232 0.000 2.727 376 S HA 0.576 5.044 4.470 -0.003 0.000 0.278 376 S C -0.963 173.270 174.600 -0.612 0.000 1.186 376 S CA -1.059 56.899 58.200 -0.403 0.000 0.836 376 S CB 2.047 65.206 63.200 -0.068 0.000 1.186 376 S HN 0.086 nan 8.310 nan 0.000 0.499 377 M N 1.158 120.503 119.600 -0.424 0.000 2.342 377 M HA 0.406 4.884 4.480 -0.003 0.000 0.260 377 M C -2.206 173.965 176.300 -0.215 0.000 1.023 377 M CA -0.453 54.667 55.300 -0.299 0.000 0.919 377 M CB 1.259 33.712 32.600 -0.246 0.000 2.048 377 M HN 1.104 nan 8.290 nan 0.000 0.479 378 C N 6.616 125.807 119.300 -0.181 0.000 2.265 378 C HA 0.836 5.294 4.460 -0.003 0.000 0.332 378 C C -0.014 174.909 174.990 -0.112 0.000 1.248 378 C CA -0.044 58.885 59.018 -0.147 0.000 1.727 378 C CB -0.210 27.492 27.740 -0.064 0.000 2.348 378 C HN 0.711 nan 8.230 nan 0.000 0.519 379 V N 4.276 124.076 119.914 -0.189 0.000 3.177 379 V HA 1.064 5.181 4.120 -0.003 0.000 0.319 379 V C 0.066 176.109 176.094 -0.085 0.000 1.125 379 V CA -0.095 62.135 62.300 -0.116 0.000 1.029 379 V CB 1.615 33.298 31.823 -0.232 0.000 1.119 379 V HN 1.188 nan 8.190 nan 0.000 0.452 380 G N 1.086 109.879 108.800 -0.012 0.000 2.608 380 G HA2 0.624 4.582 3.960 -0.003 0.000 0.285 380 G HA3 0.624 4.582 3.960 -0.003 0.000 0.285 380 G C -1.552 173.324 174.900 -0.041 0.000 1.407 380 G CA -0.388 44.663 45.100 -0.082 0.000 1.276 380 G HN 1.502 nan 8.290 nan 0.000 0.587 381 Y N 0.325 120.581 120.300 -0.073 0.000 2.485 381 Y HA 0.888 5.436 4.550 -0.004 0.000 0.345 381 Y C -0.277 175.537 175.900 -0.144 0.000 0.998 381 Y CA -2.031 55.942 58.100 -0.211 0.000 1.059 381 Y CB 2.356 40.704 38.460 -0.187 0.000 1.234 381 Y HN 0.599 nan 8.280 nan 0.000 0.461 382 M N 2.892 122.412 119.600 -0.133 0.000 2.373 382 M HA 0.433 4.911 4.480 -0.003 0.000 0.290 382 M C -1.822 174.521 176.300 0.073 0.000 1.143 382 M CA -0.329 54.968 55.300 -0.004 0.000 0.949 382 M CB 2.292 34.837 32.600 -0.092 0.000 1.756 382 M HN 0.889 nan 8.290 nan 0.000 0.494 383 S N 2.040 117.901 115.700 0.267 0.000 2.687 383 S HA 0.799 5.267 4.470 -0.003 0.000 0.283 383 S C 0.995 175.693 174.600 0.162 0.000 1.170 383 S CA 0.309 58.709 58.200 0.333 0.000 1.008 383 S CB 1.592 64.985 63.200 0.322 0.000 1.026 383 S HN 0.885 nan 8.310 nan 0.000 0.541 384 A N 2.570 125.484 122.820 0.156 0.000 1.908 384 A HA -0.156 4.162 4.320 -0.003 0.000 0.211 384 A C 1.686 179.317 177.584 0.079 0.000 1.225 384 A CA 1.939 54.037 52.037 0.102 0.000 0.689 384 A CB -1.569 17.498 19.000 0.112 0.000 0.843 384 A HN 0.820 nan 8.150 nan 0.000 0.472 385 Q N 0.113 119.960 119.800 0.078 0.000 2.561 385 Q HA -0.052 4.286 4.340 -0.003 0.000 0.217 385 Q C 1.300 177.337 176.000 0.062 0.000 0.980 385 Q CA 0.832 56.671 55.803 0.060 0.000 0.927 385 Q CB -0.362 28.408 28.738 0.053 0.000 0.980 385 Q HN 0.684 nan 8.270 nan 0.000 0.525 386 D N -0.266 120.182 120.400 0.080 0.000 2.149 386 D HA -0.149 4.489 4.640 -0.003 0.000 0.198 386 D C 1.496 177.828 176.300 0.054 0.000 0.990 386 D CA 1.501 55.551 54.000 0.083 0.000 0.839 386 D CB -0.207 40.664 40.800 0.117 0.000 0.948 386 D HN 0.416 nan 8.370 nan 0.000 0.460 387 G N 0.761 109.584 108.800 0.038 0.000 2.249 387 G HA2 -0.352 3.606 3.960 -0.003 0.000 0.269 387 G HA3 -0.352 3.606 3.960 -0.003 0.000 0.269 387 G C 0.308 175.213 174.900 0.009 0.000 0.979 387 G CA 1.334 46.446 45.100 0.020 0.000 0.644 387 G HN 0.616 nan 8.290 nan 0.000 0.546 388 K N -0.884 119.524 120.400 0.014 0.000 2.397 388 K HA 0.826 5.144 4.320 -0.003 0.000 0.253 388 K C -0.502 176.081 176.600 -0.029 0.000 0.932 388 K CA -0.418 55.867 56.287 -0.005 0.000 0.795 388 K CB 2.434 34.941 32.500 0.011 0.000 1.159 388 K HN 0.767 nan 8.250 nan 0.000 0.424 389 A N 3.592 126.371 122.820 -0.069 0.000 2.276 389 A HA 0.386 4.704 4.320 -0.003 0.000 0.316 389 A C -0.876 176.601 177.584 -0.178 0.000 1.229 389 A CA -0.830 51.131 52.037 -0.127 0.000 0.851 389 A CB 0.552 19.475 19.000 -0.128 0.000 1.165 389 A HN 0.747 nan 8.150 nan 0.000 0.513 390 K N 1.739 121.943 120.400 -0.327 0.000 2.206 390 K HA 0.538 4.855 4.320 -0.003 0.000 0.264 390 K C -0.171 176.155 176.600 -0.455 0.000 0.967 390 K CA -0.314 55.726 56.287 -0.411 0.000 0.844 390 K CB 1.718 33.865 32.500 -0.588 0.000 1.099 390 K HN 0.839 nan 8.250 nan 0.000 0.441 391 T N -0.521 113.905 114.554 -0.214 0.000 2.932 391 T HA 0.474 4.822 4.350 -0.003 0.000 0.289 391 T C -0.888 173.823 174.700 0.017 0.000 1.039 391 T CA -0.775 61.253 62.100 -0.121 0.000 1.024 391 T CB 1.608 70.434 68.868 -0.069 0.000 1.090 391 T HN 0.704 nan 8.240 nan 0.000 0.496 392 H N -0.042 118.952 119.070 -0.127 0.000 3.079 392 H HA 0.521 5.075 4.556 -0.004 0.000 0.356 392 H C -1.790 173.466 175.328 -0.120 0.000 1.221 392 H CA -1.243 54.747 56.048 -0.097 0.000 1.185 392 H CB 1.293 30.991 29.762 -0.106 0.000 1.882 392 H HN 0.620 nan 8.280 nan 0.000 0.543 393 I N 3.639 123.801 120.570 -0.680 0.000 2.460 393 I HA 0.164 4.332 4.170 -0.003 0.000 0.277 393 I C 0.434 176.149 176.117 -0.671 0.000 1.057 393 I CA -0.229 60.794 61.300 -0.462 0.000 1.179 393 I CB 0.247 38.172 38.000 -0.125 0.000 1.329 393 I HN 0.523 nan 8.210 nan 0.000 0.478 394 S N 5.960 121.350 115.700 -0.517 0.000 2.552 394 S HA 0.297 4.764 4.470 -0.003 0.000 0.289 394 S C 0.062 174.742 174.600 0.132 0.000 1.304 394 S CA 0.161 58.348 58.200 -0.021 0.000 1.063 394 S CB 0.582 64.014 63.200 0.387 0.000 0.848 394 S HN 0.600 nan 8.310 nan 0.000 0.499 395 R N 3.335 123.946 120.500 0.184 0.000 2.673 395 R HA 0.513 4.850 4.340 -0.003 0.000 0.281 395 R C -1.105 175.313 176.300 0.198 0.000 0.991 395 R CA -0.578 55.599 56.100 0.128 0.000 0.896 395 R CB 0.900 31.177 30.300 -0.039 0.000 1.201 395 R HN 0.708 nan 8.270 nan 0.000 0.457 396 L N 4.983 126.328 121.223 0.203 0.000 2.453 396 L HA 0.272 4.610 4.340 -0.003 0.000 0.272 396 L C -1.692 175.233 176.870 0.091 0.000 1.182 396 L CA -1.573 53.360 54.840 0.154 0.000 0.858 396 L CB 0.477 42.623 42.059 0.145 0.000 1.120 396 L HN 0.505 nan 8.230 nan 0.000 0.474 397 P HA -0.016 nan 4.420 nan 0.000 0.260 397 P C -2.362 174.966 177.300 0.046 0.000 1.172 397 P CA -0.566 62.568 63.100 0.057 0.000 0.760 397 P CB -0.171 31.558 31.700 0.048 0.000 0.773 398 P HA -0.071 nan 4.420 nan 0.000 0.261 398 P C 1.011 178.329 177.300 0.030 0.000 1.158 398 P CA 1.806 64.925 63.100 0.031 0.000 0.758 398 P CB 0.028 31.745 31.700 0.027 0.000 0.763 399 G N 2.088 110.905 108.800 0.029 0.000 2.153 399 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.252 399 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.252 399 G C 0.262 175.180 174.900 0.030 0.000 0.994 399 G CA -0.045 45.071 45.100 0.026 0.000 0.698 399 G HN 0.852 nan 8.290 nan 0.000 0.521 400 A N 0.203 123.046 122.820 0.037 0.000 2.256 400 A HA 0.761 5.079 4.320 -0.003 0.000 0.317 400 A C 0.553 178.166 177.584 0.048 0.000 1.318 400 A CA -0.155 51.906 52.037 0.041 0.000 0.894 400 A CB 1.303 20.331 19.000 0.047 0.000 1.165 400 A HN 1.240 nan 8.150 nan 0.000 0.525 401 V N 2.084 122.022 119.914 0.041 0.000 2.720 401 V HA 0.238 4.356 4.120 -0.003 0.000 0.307 401 V C 1.183 177.312 176.094 0.058 0.000 1.071 401 V CA 0.542 62.869 62.300 0.045 0.000 1.199 401 V CB 0.130 31.972 31.823 0.032 0.000 0.900 401 V HN 1.038 nan 8.190 nan 0.000 0.494 402 A N 3.978 126.840 122.820 0.071 0.000 2.340 402 A HA 0.612 4.930 4.320 -0.003 0.000 0.268 402 A C 1.431 179.055 177.584 0.066 0.000 1.100 402 A CA 0.244 52.334 52.037 0.088 0.000 0.803 402 A CB 0.233 19.300 19.000 0.112 0.000 1.043 402 A HN 2.240 nan 8.150 nan 0.000 0.488 403 G N -0.042 108.794 108.800 0.060 0.000 2.155 403 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.257 403 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.257 403 G C 0.530 175.419 174.900 -0.019 0.000 0.983 403 G CA 0.820 45.928 45.100 0.013 0.000 0.676 403 G HN 0.699 nan 8.290 nan 0.000 0.528 404 Q N -1.220 118.584 119.800 0.007 0.000 2.237 404 Q HA 0.238 4.576 4.340 -0.003 0.000 0.254 404 Q C 0.896 176.902 176.000 0.011 0.000 0.771 404 Q CA 0.978 56.779 55.803 -0.003 0.000 0.958 404 Q CB 0.771 29.513 28.738 0.005 0.000 1.202 404 Q HN 0.491 nan 8.270 nan 0.000 0.492 405 S N -0.347 115.373 115.700 0.034 0.000 2.704 405 S HA 0.730 5.198 4.470 -0.003 0.000 0.305 405 S C -0.422 174.212 174.600 0.056 0.000 1.107 405 S CA -0.586 57.638 58.200 0.041 0.000 0.993 405 S CB 2.403 65.631 63.200 0.048 0.000 1.110 405 S HN -0.063 nan 8.310 nan 0.000 0.534 406 V N 1.111 121.048 119.914 0.038 0.000 2.531 406 V HA 0.769 4.887 4.120 -0.003 0.000 0.301 406 V C -0.333 175.744 176.094 -0.028 0.000 1.034 406 V CA -0.692 61.619 62.300 0.020 0.000 0.865 406 V CB 1.348 33.179 31.823 0.013 0.000 0.995 406 V HN 1.002 nan 8.190 nan 0.000 0.424 407 A N 5.627 128.377 122.820 -0.117 0.000 2.330 407 A HA 0.965 5.282 4.320 -0.003 0.000 0.327 407 A C -0.851 176.613 177.584 -0.200 0.000 1.155 407 A CA -0.590 51.344 52.037 -0.171 0.000 0.803 407 A CB 1.148 19.965 19.000 -0.304 0.000 1.208 407 A HN 1.007 nan 8.150 nan 0.000 0.477 408 I N 0.948 121.448 120.570 -0.117 0.000 2.722 408 I HA 0.584 4.752 4.170 -0.003 0.000 0.292 408 I C -1.138 174.854 176.117 -0.209 0.000 1.267 408 I CA -0.180 61.003 61.300 -0.196 0.000 1.036 408 I CB 1.912 39.721 38.000 -0.320 0.000 1.281 408 I HN 0.868 nan 8.210 nan 0.000 0.423 409 E N 3.830 123.730 120.200 -0.501 0.000 2.460 409 E HA 0.856 5.204 4.350 -0.003 0.000 0.277 409 E C -1.174 174.793 176.600 -1.055 0.000 1.010 409 E CA -1.218 54.799 56.400 -0.637 0.000 0.838 409 E CB 2.525 31.943 29.700 -0.469 0.000 1.448 409 E HN 0.924 nan 8.360 nan 0.000 0.462 410 G N -0.592 107.633 108.800 -0.959 0.000 2.308 410 G HA2 0.442 4.400 3.960 -0.003 0.000 0.288 410 G HA3 0.442 4.400 3.960 -0.003 0.000 0.288 410 G C -0.867 173.518 174.900 -0.859 0.000 1.722 410 G CA -0.319 44.206 45.100 -0.958 0.000 0.924 410 G HN 0.620 nan 8.290 nan 0.000 0.732 411 G N -1.298 106.673 108.800 -1.382 0.000 2.887 411 G HA2 0.865 4.823 3.960 -0.003 0.000 0.277 411 G HA3 0.865 4.823 3.960 -0.003 0.000 0.277 411 G C -1.033 173.103 174.900 -1.274 0.000 1.346 411 G CA -0.672 43.780 45.100 -1.080 0.000 1.058 411 G HN 1.337 nan 8.290 nan 0.000 0.535 412 V N -0.829 118.703 119.914 -0.637 0.000 2.656 412 V HA 0.540 4.658 4.120 -0.003 0.000 0.307 412 V C -0.612 175.379 176.094 -0.172 0.000 1.051 412 V CA -0.812 61.243 62.300 -0.408 0.000 0.893 412 V CB 1.302 32.968 31.823 -0.262 0.000 0.999 412 V HN 0.896 nan 8.190 nan 0.000 0.426 413 C N 5.280 124.497 119.300 -0.139 0.000 2.561 413 C HA 0.792 5.250 4.460 -0.003 0.000 0.319 413 C C -0.285 174.663 174.990 -0.071 0.000 1.198 413 C CA -0.550 58.412 59.018 -0.094 0.000 1.665 413 C CB 1.570 29.140 27.740 -0.284 0.000 2.258 413 C HN 1.022 nan 8.230 nan 0.000 0.493 414 R N 3.844 124.333 120.500 -0.018 0.000 2.476 414 R HA 0.735 5.073 4.340 -0.003 0.000 0.305 414 R C -1.457 174.862 176.300 0.032 0.000 0.965 414 R CA -0.493 55.609 56.100 0.004 0.000 0.867 414 R CB 1.102 31.405 30.300 0.005 0.000 1.176 414 R HN 0.639 nan 8.270 nan 0.000 0.447 415 L N 1.716 122.966 121.223 0.046 0.000 2.299 415 L HA 0.542 4.880 4.340 -0.003 0.000 0.268 415 L C 0.369 177.276 176.870 0.061 0.000 1.012 415 L CA -0.210 54.672 54.840 0.070 0.000 0.816 415 L CB 0.855 42.975 42.059 0.102 0.000 1.355 415 L HN 0.805 nan 8.230 nan 0.000 0.457 416 E N 0.000 120.239 120.200 0.065 0.000 2.725 416 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 416 E CA 0.000 56.426 56.400 0.044 0.000 0.976 416 E CB 0.000 29.728 29.700 0.047 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440