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 2a8l_1_B 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 XXXAVGAVVV 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 3.960 3.960 0.000 0.000 0.244 41 G C 0.000 175.010 174.900 0.183 0.000 0.946 41 G CA 0.000 45.203 45.100 0.172 0.000 0.502 42 G N -0.960 107.936 108.800 0.159 0.000 2.350 42 G HA2 0.599 4.559 3.960 0.000 0.000 0.305 42 G HA3 0.599 4.559 3.960 0.000 0.000 0.305 42 G C -1.967 173.065 174.900 0.220 0.000 1.479 42 G CA -0.240 44.948 45.100 0.147 0.000 0.949 42 G HN 1.780 nan 8.290 nan 0.000 0.651 43 F N -0.001 119.961 119.950 0.019 0.000 2.641 43 F HA 0.787 5.314 4.527 0.000 0.000 0.308 43 F C -1.075 174.728 175.800 0.006 0.000 1.105 43 F CA -0.727 57.277 58.000 0.007 0.000 0.964 43 F CB 2.230 41.235 39.000 0.008 0.000 1.294 43 F HN 0.872 nan 8.300 nan 0.000 0.442 44 V N 6.166 125.574 119.914 -0.845 0.000 2.971 44 V HA 0.862 4.982 4.120 0.000 0.000 0.309 44 V C -2.343 173.378 176.094 -0.621 0.000 1.130 44 V CA -0.656 61.356 62.300 -0.481 0.000 0.964 44 V CB 2.086 33.743 31.823 -0.278 0.000 1.029 44 V HN 0.864 nan 8.190 nan 0.000 0.427 45 L N 6.994 128.113 121.223 -0.174 0.000 2.470 45 L HA 0.902 5.242 4.340 0.000 0.000 0.268 45 L C -0.889 176.013 176.870 0.053 0.000 0.964 45 L CA -0.147 54.702 54.840 0.015 0.000 0.839 45 L CB 1.940 44.163 42.059 0.273 0.000 1.276 45 L HN 0.855 nan 8.230 nan 0.000 0.403 46 V N 1.358 121.291 119.914 0.032 0.000 3.126 46 V HA 0.923 5.043 4.120 0.000 0.000 0.314 46 V C -1.201 174.915 176.094 0.038 0.000 1.138 46 V CA -0.264 62.031 62.300 -0.007 0.000 1.034 46 V CB 1.926 33.702 31.823 -0.079 0.000 1.075 46 V HN 1.208 nan 8.190 nan 0.000 0.442 47 H N 0.107 119.165 119.070 -0.020 0.000 3.037 47 H HA 0.962 5.518 4.556 0.000 0.000 0.355 47 H C -0.880 174.411 175.328 -0.062 0.000 1.263 47 H CA -0.233 55.780 56.048 -0.058 0.000 1.129 47 H CB 1.606 31.343 29.762 -0.041 0.000 1.861 47 H HN 1.489 nan 8.280 nan 0.000 0.546 48 A N 0.547 123.386 122.820 0.031 0.000 2.574 48 A HA 0.622 4.943 4.320 0.000 0.000 0.297 48 A C 0.623 178.063 177.584 -0.240 0.000 1.062 48 A CA -0.554 51.450 52.037 -0.055 0.000 0.686 48 A CB 0.768 19.760 19.000 -0.014 0.000 1.285 48 A HN 2.090 nan 8.150 nan 0.000 0.403 49 G N 0.174 108.807 108.800 -0.278 0.000 2.366 49 G HA2 0.205 4.165 3.960 0.000 0.000 0.299 49 G HA3 0.205 4.165 3.960 0.000 0.000 0.299 49 G C 0.583 175.302 174.900 -0.303 0.000 1.020 49 G CA 0.639 45.469 45.100 -0.450 0.000 1.026 49 G HN 2.276 nan 8.290 nan 0.000 0.512 50 A N 0.036 122.769 122.820 -0.145 0.000 2.438 50 A HA 0.771 5.091 4.320 0.000 0.000 0.280 50 A C 1.237 178.766 177.584 -0.092 0.000 1.160 50 A CA 1.223 53.164 52.037 -0.160 0.000 0.821 50 A CB 0.371 19.278 19.000 -0.155 0.000 1.101 50 A HN 2.222 nan 8.150 nan 0.000 0.515 51 G N 1.351 110.094 108.800 -0.095 0.000 2.593 51 G HA2 0.353 4.314 3.960 0.000 0.000 0.103 51 G HA3 0.353 4.314 3.960 0.000 0.000 0.103 51 G C -1.006 173.875 174.900 -0.032 0.000 1.103 51 G CA -0.654 44.423 45.100 -0.039 0.000 1.109 51 G HN 0.437 nan 8.290 nan 0.000 0.516 52 Y N 1.225 121.540 120.300 0.026 0.000 2.480 52 Y HA 0.454 5.004 4.550 0.000 0.000 0.338 52 Y C 0.854 176.797 175.900 0.072 0.000 1.220 52 Y CA 0.494 58.629 58.100 0.057 0.000 1.430 52 Y CB 0.509 39.000 38.460 0.051 0.000 1.311 52 Y HN 0.619 nan 8.280 nan 0.000 0.575 53 H N 1.396 120.558 119.070 0.153 0.000 2.742 53 H HA 0.339 4.895 4.556 0.000 0.000 0.302 53 H C -0.726 174.670 175.328 0.113 0.000 1.069 53 H CA -0.228 55.876 56.048 0.094 0.000 1.446 53 H CB 0.779 30.578 29.762 0.061 0.000 1.462 53 H HN 0.462 nan 8.280 nan 0.000 0.499 54 S N 4.116 119.557 115.700 -0.431 0.000 2.745 54 S HA 0.113 4.583 4.470 0.000 0.000 0.283 54 S C 0.952 175.312 174.600 -0.401 0.000 1.170 54 S CA -0.447 57.565 58.200 -0.313 0.000 1.119 54 S CB 0.185 63.347 63.200 -0.062 0.000 1.035 54 S HN 0.906 nan 8.310 nan 0.000 0.483 55 E N 3.060 122.995 120.200 -0.442 0.000 2.118 55 E HA -0.169 4.181 4.350 0.000 0.000 0.195 55 E C 1.710 178.232 176.600 -0.130 0.000 0.992 55 E CA 1.764 58.035 56.400 -0.215 0.000 0.804 55 E CB -0.464 29.202 29.700 -0.057 0.000 0.741 55 E HN 0.719 nan 8.360 nan 0.000 0.458 56 S N 1.199 116.826 115.700 -0.122 0.000 2.419 56 S HA -0.116 4.354 4.470 0.000 0.000 0.233 56 S C 1.796 176.291 174.600 -0.176 0.000 1.016 56 S CA 1.078 59.210 58.200 -0.113 0.000 0.974 56 S CB -0.126 63.025 63.200 -0.082 0.000 0.786 56 S HN 0.250 nan 8.310 nan 0.000 0.492 57 K N 0.679 120.965 120.400 -0.190 0.000 2.354 57 K HA 0.431 4.751 4.320 0.000 0.000 0.194 57 K C 2.296 178.706 176.600 -0.317 0.000 1.038 57 K CA 0.449 56.531 56.287 -0.341 0.000 1.052 57 K CB -0.083 32.263 32.500 -0.256 0.000 0.861 57 K HN 0.393 nan 8.250 nan 0.000 0.535 58 A N 2.342 125.100 122.820 -0.103 0.000 1.873 58 A HA -0.291 4.029 4.320 0.000 0.000 0.218 58 A C 2.090 179.647 177.584 -0.045 0.000 1.193 58 A CA 2.085 54.135 52.037 0.022 0.000 0.629 58 A CB -0.400 18.610 19.000 0.018 0.000 0.826 58 A HN 0.130 nan 8.150 nan 0.000 0.447 59 K N -0.192 120.138 120.400 -0.118 0.000 2.074 59 K HA -0.183 4.137 4.320 0.000 0.000 0.209 59 K C 1.871 178.365 176.600 -0.176 0.000 1.048 59 K CA 1.907 58.122 56.287 -0.119 0.000 0.926 59 K CB -0.164 32.257 32.500 -0.131 0.000 0.713 59 K HN 0.509 nan 8.250 nan 0.000 0.444 60 E N -0.550 119.414 120.200 -0.395 0.000 2.077 60 E HA -0.181 4.170 4.350 0.000 0.000 0.193 60 E C 2.146 178.559 176.600 -0.312 0.000 0.989 60 E CA 1.277 57.342 56.400 -0.557 0.000 0.800 60 E CB -0.485 28.402 29.700 -1.355 0.000 0.746 60 E HN 0.414 nan 8.360 nan 0.000 0.452 61 Y N 1.546 121.758 120.300 -0.147 0.000 2.181 61 Y HA -0.118 4.432 4.550 0.000 0.000 0.288 61 Y C 2.368 178.240 175.900 -0.047 0.000 1.146 61 Y CA 0.919 58.981 58.100 -0.063 0.000 1.164 61 Y CB -0.387 38.036 38.460 -0.061 0.000 0.982 61 Y HN -0.008 nan 8.280 nan 0.000 0.515 62 K N -0.931 119.525 120.400 0.094 0.000 2.032 62 K HA -0.265 4.056 4.320 0.000 0.000 0.209 62 K C 1.975 178.589 176.600 0.024 0.000 1.048 62 K CA 1.878 58.187 56.287 0.037 0.000 0.927 62 K CB -0.475 32.038 32.500 0.021 0.000 0.712 62 K HN 0.363 nan 8.250 nan 0.000 0.441 63 H N 0.613 119.655 119.070 -0.048 0.000 2.319 63 H HA -0.112 4.444 4.556 0.000 0.000 0.299 63 H C 1.908 177.223 175.328 -0.022 0.000 1.092 63 H CA 1.769 57.791 56.048 -0.044 0.000 1.302 63 H CB -0.259 29.469 29.762 -0.058 0.000 1.373 63 H HN 0.001 nan 8.280 nan 0.000 0.497 64 V N -0.600 119.328 119.914 0.023 0.000 2.515 64 V HA -0.223 3.897 4.120 0.000 0.000 0.250 64 V C 2.353 178.410 176.094 -0.060 0.000 1.058 64 V CA 1.962 64.256 62.300 -0.010 0.000 1.064 64 V CB -0.831 31.053 31.823 0.101 0.000 0.675 64 V HN 0.757 nan 8.190 nan 0.000 0.461 65 C N -0.061 119.215 119.300 -0.041 0.000 2.440 65 C HA -0.095 4.365 4.460 0.000 0.000 0.278 65 C C 2.615 177.532 174.990 -0.123 0.000 1.295 65 C CA 1.547 60.522 59.018 -0.070 0.000 1.738 65 C CB -1.022 26.684 27.740 -0.057 0.000 1.987 65 C HN 0.681 nan 8.230 nan 0.000 0.492 66 K N 1.305 121.612 120.400 -0.155 0.000 2.026 66 K HA -0.189 4.131 4.320 0.000 0.000 0.208 66 K C 2.382 178.866 176.600 -0.193 0.000 1.048 66 K CA 1.524 57.700 56.287 -0.185 0.000 0.929 66 K CB -0.222 32.156 32.500 -0.202 0.000 0.713 66 K HN 0.592 nan 8.250 nan 0.000 0.439 67 R N -0.080 120.276 120.500 -0.239 0.000 2.115 67 R HA 0.022 4.362 4.340 0.000 0.000 0.226 67 R C 2.193 178.420 176.300 -0.122 0.000 1.100 67 R CA 1.029 57.017 56.100 -0.186 0.000 0.980 67 R CB -0.474 29.701 30.300 -0.209 0.000 0.875 67 R HN 0.129 nan 8.270 nan 0.000 0.445 68 A N 1.585 124.338 122.820 -0.112 0.000 1.877 68 A HA -0.125 4.195 4.320 0.000 0.000 0.216 68 A C 2.420 179.945 177.584 -0.098 0.000 1.186 68 A CA 1.441 53.426 52.037 -0.087 0.000 0.620 68 A CB -0.869 18.084 19.000 -0.080 0.000 0.822 68 A HN 0.531 nan 8.150 nan 0.000 0.443 69 C N -0.620 118.607 119.300 -0.121 0.000 2.425 69 C HA -0.135 4.325 4.460 0.000 0.000 0.277 69 C C 2.939 177.855 174.990 -0.123 0.000 1.280 69 C CA 1.222 60.156 59.018 -0.141 0.000 1.744 69 C CB -1.408 26.225 27.740 -0.178 0.000 1.989 69 C HN 0.675 nan 8.230 nan 0.000 0.491 70 Q N 0.507 120.241 119.800 -0.110 0.000 2.079 70 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 70 Q C 2.280 178.241 176.000 -0.066 0.000 0.974 70 Q CA 0.986 56.737 55.803 -0.086 0.000 0.840 70 Q CB -0.202 28.486 28.738 -0.084 0.000 0.898 70 Q HN 0.595 nan 8.270 nan 0.000 0.430 71 K N 0.872 121.233 120.400 -0.064 0.000 2.057 71 K HA -0.105 4.215 4.320 0.000 0.000 0.207 71 K C 2.075 178.649 176.600 -0.044 0.000 1.049 71 K CA 1.301 57.559 56.287 -0.047 0.000 0.931 71 K CB -0.454 32.020 32.500 -0.044 0.000 0.714 71 K HN 0.192 nan 8.250 nan 0.000 0.440 72 A N 1.736 124.522 122.820 -0.058 0.000 1.877 72 A HA -0.135 4.185 4.320 0.000 0.000 0.216 72 A C 2.176 179.732 177.584 -0.047 0.000 1.186 72 A CA 1.190 53.194 52.037 -0.055 0.000 0.620 72 A CB -0.394 18.562 19.000 -0.075 0.000 0.822 72 A HN 0.103 nan 8.150 nan 0.000 0.443 73 I N 0.339 120.874 120.570 -0.058 0.000 2.226 73 I HA -0.218 3.952 4.170 0.000 0.000 0.245 73 I C 2.314 178.422 176.117 -0.016 0.000 1.100 73 I CA 1.538 62.814 61.300 -0.040 0.000 1.374 73 I CB -1.665 36.304 38.000 -0.051 0.000 1.057 73 I HN 0.483 nan 8.210 nan 0.000 0.413 74 E N 0.552 120.739 120.200 -0.021 0.000 2.085 74 E HA -0.222 4.128 4.350 0.000 0.000 0.194 74 E C 2.162 178.762 176.600 -0.000 0.000 0.994 74 E CA 1.012 57.407 56.400 -0.010 0.000 0.801 74 E CB -0.006 29.685 29.700 -0.015 0.000 0.743 74 E HN 0.380 nan 8.360 nan 0.000 0.453 75 K N 0.804 121.201 120.400 -0.005 0.000 1.985 75 K HA -0.137 4.183 4.320 0.000 0.000 0.210 75 K C 2.346 178.956 176.600 0.015 0.000 1.047 75 K CA 1.000 57.288 56.287 0.002 0.000 0.932 75 K CB -0.695 31.801 32.500 -0.007 0.000 0.716 75 K HN 0.173 nan 8.250 nan 0.000 0.439 76 L N 1.481 122.713 121.223 0.014 0.000 2.043 76 L HA -0.261 4.079 4.340 0.000 0.000 0.212 76 L C 2.683 179.599 176.870 0.077 0.000 1.075 76 L CA 1.487 56.349 54.840 0.037 0.000 0.752 76 L CB -0.555 41.522 42.059 0.029 0.000 0.891 76 L HN 0.292 nan 8.230 nan 0.000 0.432 77 Q N -0.286 119.547 119.800 0.056 0.000 2.170 77 Q HA -0.137 4.203 4.340 0.000 0.000 0.203 77 Q C 1.888 177.918 176.000 0.051 0.000 0.976 77 Q CA 1.351 57.188 55.803 0.057 0.000 0.858 77 Q CB -0.210 28.548 28.738 0.033 0.000 0.907 77 Q HN 0.564 nan 8.270 nan 0.000 0.433 78 A N 0.271 123.116 122.820 0.041 0.000 2.310 78 A HA 0.346 4.666 4.320 0.000 0.000 0.230 78 A C 1.269 178.883 177.584 0.049 0.000 1.294 78 A CA 0.527 52.584 52.037 0.034 0.000 0.898 78 A CB -0.643 18.370 19.000 0.022 0.000 0.917 78 A HN 0.430 nan 8.150 nan 0.000 0.491 79 G N -1.427 107.423 108.800 0.083 0.000 2.203 79 G HA2 -0.010 3.950 3.960 0.000 0.000 0.263 79 G HA3 -0.010 3.950 3.960 0.000 0.000 0.263 79 G C 0.576 175.528 174.900 0.086 0.000 1.012 79 G CA 0.595 45.770 45.100 0.124 0.000 0.749 79 G HN 1.609 nan 8.290 nan 0.000 0.512 80 A N -0.832 122.018 122.820 0.049 0.000 2.366 80 A HA 0.700 5.020 4.320 0.000 0.000 0.250 80 A C 0.912 178.498 177.584 0.003 0.000 1.099 80 A CA -0.095 51.956 52.037 0.023 0.000 0.794 80 A CB 0.362 19.370 19.000 0.012 0.000 1.056 80 A HN 0.872 nan 8.150 nan 0.000 0.499 81 L N 0.456 121.677 121.223 -0.003 0.000 2.417 81 L HA 0.258 4.598 4.340 0.000 0.000 0.268 81 L C 1.829 178.683 176.870 -0.025 0.000 1.158 81 L CA 0.063 54.893 54.840 -0.017 0.000 0.819 81 L CB 0.745 42.800 42.059 -0.007 0.000 1.112 81 L HN 0.912 nan 8.230 nan 0.000 0.458 82 A N 1.467 124.264 122.820 -0.037 0.000 1.948 82 A HA -0.209 4.111 4.320 0.000 0.000 0.220 82 A C 2.191 179.765 177.584 -0.017 0.000 1.177 82 A CA 2.343 54.363 52.037 -0.029 0.000 0.636 82 A CB -0.937 18.048 19.000 -0.026 0.000 0.815 82 A HN 0.936 nan 8.150 nan 0.000 0.449 83 T N -2.574 111.971 114.554 -0.016 0.000 2.867 83 T HA -0.118 4.232 4.350 0.000 0.000 0.268 83 T C 1.366 176.058 174.700 -0.015 0.000 1.057 83 T CA 1.361 63.452 62.100 -0.016 0.000 1.136 83 T CB -0.369 68.489 68.868 -0.018 0.000 0.874 83 T HN 0.433 nan 8.240 nan 0.000 0.466 84 D N 1.792 122.186 120.400 -0.011 0.000 2.149 84 D HA 0.087 4.728 4.640 0.000 0.000 0.201 84 D C 2.462 178.755 176.300 -0.012 0.000 0.972 84 D CA 1.274 55.269 54.000 -0.008 0.000 0.835 84 D CB -0.307 40.491 40.800 -0.003 0.000 0.966 84 D HN 0.569 nan 8.370 nan 0.000 0.476 85 A N 0.857 123.669 122.820 -0.014 0.000 1.930 85 A HA -0.093 4.227 4.320 0.000 0.000 0.217 85 A C 2.373 179.942 177.584 -0.024 0.000 1.175 85 A CA 0.861 52.887 52.037 -0.019 0.000 0.627 85 A CB -0.695 18.293 19.000 -0.020 0.000 0.815 85 A HN 0.167 nan 8.150 nan 0.000 0.443 86 V N -0.349 119.553 119.914 -0.020 0.000 2.548 86 V HA -0.151 3.969 4.120 0.000 0.000 0.249 86 V C 2.493 178.573 176.094 -0.024 0.000 1.055 86 V CA 2.759 65.047 62.300 -0.020 0.000 1.065 86 V CB -0.696 31.122 31.823 -0.008 0.000 0.681 86 V HN 0.610 nan 8.190 nan 0.000 0.462 87 T N 0.439 114.981 114.554 -0.021 0.000 2.777 87 T HA -0.078 4.272 4.350 0.000 0.000 0.266 87 T C 2.001 176.689 174.700 -0.020 0.000 1.040 87 T CA 1.499 63.587 62.100 -0.020 0.000 1.141 87 T CB -0.437 68.422 68.868 -0.015 0.000 0.868 87 T HN 0.642 nan 8.240 nan 0.000 0.444 88 A N 1.499 124.307 122.820 -0.020 0.000 1.908 88 A HA 0.096 4.416 4.320 0.000 0.000 0.218 88 A C 2.629 180.195 177.584 -0.029 0.000 1.181 88 A CA 1.916 53.941 52.037 -0.021 0.000 0.627 88 A CB -1.102 17.885 19.000 -0.021 0.000 0.818 88 A HN 0.506 nan 8.150 nan 0.000 0.445 89 A N -0.531 122.267 122.820 -0.038 0.000 1.877 89 A HA -0.027 4.294 4.320 0.000 0.000 0.216 89 A C 2.056 179.612 177.584 -0.047 0.000 1.186 89 A CA 1.551 53.558 52.037 -0.049 0.000 0.620 89 A CB -0.482 18.483 19.000 -0.059 0.000 0.822 89 A HN 0.392 nan 8.150 nan 0.000 0.443 90 L N -0.173 121.025 121.223 -0.041 0.000 2.083 90 L HA -0.121 4.219 4.340 0.000 0.000 0.209 90 L C 2.631 179.487 176.870 -0.023 0.000 1.083 90 L CA 1.354 56.171 54.840 -0.039 0.000 0.752 90 L CB -1.207 40.831 42.059 -0.034 0.000 0.899 90 L HN 0.258 nan 8.230 nan 0.000 0.433 91 V N -0.112 119.792 119.914 -0.017 0.000 2.287 91 V HA -0.275 3.845 4.120 0.000 0.000 0.248 91 V C 2.608 178.699 176.094 -0.005 0.000 1.053 91 V CA 1.804 64.099 62.300 -0.007 0.000 1.027 91 V CB -0.372 31.447 31.823 -0.006 0.000 0.646 91 V HN 0.359 nan 8.190 nan 0.000 0.447 92 E N 0.341 120.533 120.200 -0.013 0.000 2.051 92 E HA -0.185 4.165 4.350 0.000 0.000 0.192 92 E C 2.042 178.644 176.600 0.002 0.000 0.991 92 E CA 1.509 57.904 56.400 -0.010 0.000 0.799 92 E CB -0.411 29.273 29.700 -0.028 0.000 0.748 92 E HN 0.552 nan 8.360 nan 0.000 0.449 93 L N 0.375 121.592 121.223 -0.010 0.000 2.046 93 L HA -0.177 4.163 4.340 0.000 0.000 0.208 93 L C 2.428 179.313 176.870 0.025 0.000 1.077 93 L CA 1.650 56.492 54.840 0.003 0.000 0.747 93 L CB -0.450 41.586 42.059 -0.040 0.000 0.896 93 L HN 0.196 nan 8.230 nan 0.000 0.432 94 E N -0.105 120.102 120.200 0.012 0.000 2.106 94 E HA -0.208 4.143 4.350 0.000 0.000 0.192 94 E C 1.587 178.202 176.600 0.025 0.000 0.984 94 E CA 1.120 57.532 56.400 0.020 0.000 0.806 94 E CB -0.093 29.615 29.700 0.013 0.000 0.750 94 E HN 0.450 nan 8.360 nan 0.000 0.458 95 D N 0.761 121.174 120.400 0.021 0.000 2.310 95 D HA -0.065 4.575 4.640 0.000 0.000 0.212 95 D C 0.760 177.075 176.300 0.026 0.000 0.965 95 D CA 0.483 54.494 54.000 0.019 0.000 0.879 95 D CB -0.148 40.663 40.800 0.017 0.000 0.921 95 D HN -0.062 nan 8.370 nan 0.000 0.510 96 S N 1.374 117.108 115.700 0.056 0.000 2.516 96 S HA 0.072 4.542 4.470 0.000 0.000 0.282 96 S C -1.459 173.154 174.600 0.022 0.000 1.286 96 S CA -1.267 56.988 58.200 0.093 0.000 1.066 96 S CB 1.244 64.553 63.200 0.183 0.000 0.884 96 S HN -0.060 nan 8.310 nan 0.000 0.491 97 P HA -0.029 nan 4.420 nan 0.000 0.230 97 P C 0.598 177.673 177.300 -0.375 0.000 1.158 97 P CA 0.894 63.817 63.100 -0.295 0.000 0.769 97 P CB -0.080 31.343 31.700 -0.461 0.000 0.807 98 F N 0.496 120.438 119.950 -0.013 0.000 2.743 98 F HA 0.059 4.587 4.527 0.000 0.000 0.297 98 F C 1.557 177.438 175.800 0.134 0.000 1.131 98 F CA 0.441 58.427 58.000 -0.024 0.000 1.426 98 F CB -0.927 37.939 39.000 -0.224 0.000 1.116 98 F HN -0.129 nan 8.300 nan 0.000 0.583 99 T N -2.096 112.620 114.554 0.270 0.000 2.837 99 T HA 0.140 4.490 4.350 0.000 0.000 0.285 99 T C 0.148 174.931 174.700 0.138 0.000 0.984 99 T CA -0.846 61.405 62.100 0.250 0.000 1.049 99 T CB 1.150 70.133 68.868 0.191 0.000 0.947 99 T HN 0.240 nan 8.240 nan 0.000 0.472 100 N N 2.099 120.875 118.700 0.126 0.000 2.971 100 N HA 0.399 5.139 4.740 0.000 0.000 0.294 100 N C -0.600 174.950 175.510 0.066 0.000 1.210 100 N CA -0.472 52.629 53.050 0.084 0.000 1.157 100 N CB -0.498 38.039 38.487 0.083 0.000 1.450 100 N HN 0.887 nan 8.380 nan 0.000 0.527 101 A N 1.217 124.070 122.820 0.055 0.000 2.573 101 A HA 0.561 4.881 4.320 0.000 0.000 0.299 101 A C 0.465 178.069 177.584 0.034 0.000 1.060 101 A CA -0.167 51.896 52.037 0.043 0.000 0.736 101 A CB 0.660 19.682 19.000 0.037 0.000 1.280 101 A HN 0.694 nan 8.150 nan 0.000 0.401 102 G N 1.346 110.165 108.800 0.032 0.000 2.596 102 G HA2 -0.160 3.800 3.960 0.000 0.000 0.295 102 G HA3 -0.160 3.800 3.960 0.000 0.000 0.295 102 G C 0.508 175.419 174.900 0.019 0.000 1.240 102 G CA 0.547 45.663 45.100 0.027 0.000 0.985 102 G HN 1.506 nan 8.290 nan 0.000 0.555 103 M N 1.901 121.507 119.600 0.010 0.000 2.246 103 M HA 0.367 4.847 4.480 0.000 0.000 0.350 103 M C 1.474 177.764 176.300 -0.017 0.000 1.406 103 M CA 1.689 56.986 55.300 -0.006 0.000 1.089 103 M CB 0.289 32.881 32.600 -0.014 0.000 1.782 103 M HN 2.215 nan 8.290 nan 0.000 0.457 104 G N 1.945 110.730 108.800 -0.025 0.000 2.179 104 G HA2 -0.185 3.775 3.960 0.000 0.000 0.220 104 G HA3 -0.185 3.775 3.960 0.000 0.000 0.220 104 G C 0.100 174.998 174.900 -0.003 0.000 0.990 104 G CA -0.150 44.928 45.100 -0.036 0.000 0.646 104 G HN 0.632 nan 8.290 nan 0.000 0.517 105 S N 1.153 116.859 115.700 0.010 0.000 2.573 105 S HA 0.342 4.812 4.470 0.000 0.000 0.277 105 S C 0.783 175.394 174.600 0.019 0.000 1.346 105 S CA -0.401 57.813 58.200 0.025 0.000 1.034 105 S CB 0.491 63.708 63.200 0.028 0.000 0.879 105 S HN 0.460 nan 8.310 nan 0.000 0.528 106 N N 0.896 119.612 118.700 0.027 0.000 2.416 106 N HA 0.127 4.867 4.740 0.000 0.000 0.246 106 N C -0.676 174.843 175.510 0.015 0.000 1.260 106 N CA -0.051 53.012 53.050 0.022 0.000 0.897 106 N CB -0.024 38.481 38.487 0.030 0.000 1.110 106 N HN 0.260 nan 8.380 nan 0.000 0.439 107 L N 1.906 123.133 121.223 0.007 0.000 2.334 107 L HA 0.248 4.588 4.340 0.000 0.000 0.277 107 L C 0.906 177.777 176.870 0.002 0.000 1.075 107 L CA -0.693 54.148 54.840 0.001 0.000 0.804 107 L CB 0.358 42.413 42.059 -0.007 0.000 1.174 107 L HN 0.580 nan 8.230 nan 0.000 0.438 108 N N 1.644 120.343 118.700 -0.003 0.000 2.364 108 N HA 0.083 4.823 4.740 0.000 0.000 0.264 108 N C 0.872 176.369 175.510 -0.023 0.000 1.263 108 N CA -0.598 52.449 53.050 -0.005 0.000 0.959 108 N CB 0.106 38.590 38.487 -0.006 0.000 1.204 108 N HN 0.483 nan 8.380 nan 0.000 0.550 109 L N -0.654 120.547 121.223 -0.036 0.000 2.151 109 L HA -0.068 4.272 4.340 0.000 0.000 0.215 109 L C 1.482 178.316 176.870 -0.061 0.000 1.084 109 L CA 1.714 56.522 54.840 -0.053 0.000 0.764 109 L CB -0.553 41.451 42.059 -0.091 0.000 0.891 109 L HN 0.645 nan 8.230 nan 0.000 0.435 110 L N -1.118 120.063 121.223 -0.070 0.000 2.611 110 L HA 0.269 4.609 4.340 0.000 0.000 0.229 110 L C 1.512 178.358 176.870 -0.041 0.000 1.137 110 L CA 0.450 55.254 54.840 -0.060 0.000 0.901 110 L CB -0.669 41.348 42.059 -0.071 0.000 1.098 110 L HN 0.504 nan 8.230 nan 0.000 0.456 111 G N -0.199 108.581 108.800 -0.033 0.000 2.162 111 G HA2 -0.220 3.740 3.960 0.000 0.000 0.260 111 G HA3 -0.220 3.740 3.960 0.000 0.000 0.260 111 G C 0.170 175.057 174.900 -0.023 0.000 0.976 111 G CA -0.037 45.048 45.100 -0.025 0.000 0.655 111 G HN 0.335 nan 8.290 nan 0.000 0.533 112 E N -0.427 119.758 120.200 -0.025 0.000 2.250 112 E HA 0.605 4.955 4.350 0.000 0.000 0.269 112 E C 0.504 177.097 176.600 -0.011 0.000 1.018 112 E CA -0.742 55.645 56.400 -0.022 0.000 0.873 112 E CB 1.468 31.150 29.700 -0.029 0.000 1.134 112 E HN 0.335 nan 8.360 nan 0.000 0.403 113 I N 1.731 122.297 120.570 -0.007 0.000 2.353 113 I HA 0.140 4.310 4.170 0.000 0.000 0.293 113 I C 0.175 176.299 176.117 0.013 0.000 0.992 113 I CA -0.032 61.271 61.300 0.005 0.000 1.268 113 I CB 0.737 38.741 38.000 0.007 0.000 1.387 113 I HN 0.188 nan 8.210 nan 0.000 0.478 114 E N 5.866 126.081 120.200 0.025 0.000 2.265 114 E HA 0.367 4.717 4.350 0.000 0.000 0.262 114 E C -1.508 175.122 176.600 0.050 0.000 0.889 114 E CA -0.623 55.800 56.400 0.038 0.000 0.789 114 E CB 1.922 31.645 29.700 0.039 0.000 1.221 114 E HN 0.512 nan 8.360 nan 0.000 0.414 115 C N 1.954 121.289 119.300 0.058 0.000 2.397 115 C HA 0.542 5.002 4.460 0.000 0.000 0.343 115 C C -0.210 174.829 174.990 0.080 0.000 1.188 115 C CA -0.817 58.240 59.018 0.064 0.000 1.992 115 C CB 0.705 28.480 27.740 0.058 0.000 2.358 115 C HN 0.667 nan 8.230 nan 0.000 0.518 116 D N 0.653 121.101 120.400 0.080 0.000 2.646 116 D HA 0.749 5.389 4.640 0.000 0.000 0.245 116 D C -0.573 175.770 176.300 0.072 0.000 1.099 116 D CA 0.195 54.253 54.000 0.098 0.000 0.849 116 D CB 2.013 42.875 40.800 0.104 0.000 1.448 116 D HN 0.877 nan 8.370 nan 0.000 0.489 117 A N 0.858 123.716 122.820 0.064 0.000 2.605 117 A HA 0.748 5.068 4.320 0.000 0.000 0.294 117 A C -1.049 176.520 177.584 -0.025 0.000 1.062 117 A CA -0.616 51.435 52.037 0.024 0.000 0.682 117 A CB 1.534 20.541 19.000 0.012 0.000 1.278 117 A HN 0.599 nan 8.150 nan 0.000 0.410 118 S N 0.159 115.826 115.700 -0.056 0.000 2.588 118 S HA 0.849 5.319 4.470 0.000 0.000 0.269 118 S C -1.004 173.508 174.600 -0.146 0.000 1.157 118 S CA -0.403 57.682 58.200 -0.190 0.000 0.824 118 S CB 1.311 64.469 63.200 -0.070 0.000 1.126 118 S HN 2.116 nan 8.310 nan 0.000 0.464 119 I N 0.828 121.232 120.570 -0.277 0.000 2.841 119 I HA 0.689 4.859 4.170 0.000 0.000 0.298 119 I C -1.934 174.127 176.117 -0.093 0.000 1.304 119 I CA -1.010 60.215 61.300 -0.125 0.000 1.019 119 I CB 2.118 40.046 38.000 -0.119 0.000 1.282 119 I HN 0.994 nan 8.210 nan 0.000 0.432 120 M N 5.507 125.119 119.600 0.020 0.000 2.518 120 M HA 0.434 4.914 4.480 0.000 0.000 0.300 120 M C -2.094 174.191 176.300 -0.025 0.000 1.175 120 M CA -0.467 54.863 55.300 0.049 0.000 0.890 120 M CB 1.975 34.595 32.600 0.033 0.000 1.710 120 M HN 0.608 nan 8.290 nan 0.000 0.453 121 D N 2.077 122.455 120.400 -0.036 0.000 2.349 121 D HA 0.443 5.084 4.640 0.000 0.000 0.232 121 D C 1.001 177.264 176.300 -0.062 0.000 1.071 121 D CA 0.018 53.994 54.000 -0.039 0.000 0.832 121 D CB 1.609 42.395 40.800 -0.023 0.000 1.086 121 D HN 0.721 nan 8.370 nan 0.000 0.504 122 G N 3.784 112.554 108.800 -0.050 0.000 2.448 122 G HA2 -0.259 3.702 3.960 0.000 0.000 0.219 122 G HA3 -0.259 3.702 3.960 0.000 0.000 0.219 122 G C 1.321 176.208 174.900 -0.020 0.000 1.127 122 G CA 0.454 45.528 45.100 -0.043 0.000 0.766 122 G HN 0.485 nan 8.290 nan 0.000 0.552 123 K N 0.961 121.353 120.400 -0.013 0.000 2.007 123 K HA -0.079 4.241 4.320 0.000 0.000 0.206 123 K C 2.658 179.255 176.600 -0.004 0.000 1.047 123 K CA 1.750 58.035 56.287 -0.004 0.000 0.937 123 K CB -0.204 32.294 32.500 -0.003 0.000 0.718 123 K HN 0.412 nan 8.250 nan 0.000 0.438 124 S N 0.188 115.883 115.700 -0.009 0.000 2.503 124 S HA 0.108 4.578 4.470 0.000 0.000 0.217 124 S C 1.106 175.698 174.600 -0.013 0.000 0.999 124 S CA 0.233 58.430 58.200 -0.005 0.000 0.914 124 S CB -0.137 63.062 63.200 -0.001 0.000 0.782 124 S HN 0.463 nan 8.310 nan 0.000 0.520 125 L N 0.241 121.443 121.223 -0.034 0.000 4.291 125 L HA -0.167 4.173 4.340 0.000 0.000 0.413 125 L C -0.075 176.776 176.870 -0.032 0.000 1.162 125 L CA 0.072 54.871 54.840 -0.068 0.000 0.961 125 L CB -2.311 39.721 42.059 -0.046 0.000 2.095 125 L HN 0.403 nan 8.230 nan 0.000 0.838 126 N N 0.014 118.713 118.700 -0.001 0.000 2.445 126 N HA 0.616 5.356 4.740 0.000 0.000 0.264 126 N C -0.665 174.919 175.510 0.123 0.000 1.227 126 N CA 0.103 53.178 53.050 0.042 0.000 0.963 126 N CB 1.323 39.822 38.487 0.019 0.000 1.188 126 N HN 0.129 nan 8.380 nan 0.000 0.491 127 F N -1.009 118.911 119.950 -0.050 0.000 2.619 127 F HA 0.596 5.123 4.527 0.000 0.000 0.308 127 F C -0.505 175.269 175.800 -0.043 0.000 1.097 127 F CA -0.529 57.456 58.000 -0.024 0.000 0.953 127 F CB 1.727 40.769 39.000 0.070 0.000 1.287 127 F HN 0.386 nan 8.300 nan 0.000 0.446 128 G N 2.376 110.656 108.800 -0.868 0.000 2.682 128 G HA2 0.833 4.793 3.960 0.000 0.000 0.300 128 G HA3 0.833 4.793 3.960 0.000 0.000 0.300 128 G C -2.222 172.101 174.900 -0.962 0.000 1.391 128 G CA -0.443 44.252 45.100 -0.676 0.000 0.990 128 G HN 1.215 nan 8.290 nan 0.000 0.501 129 A N 0.229 122.733 122.820 -0.527 0.000 2.604 129 A HA 0.896 5.216 4.320 0.000 0.000 0.295 129 A C -0.833 176.820 177.584 0.114 0.000 1.067 129 A CA -0.249 51.625 52.037 -0.272 0.000 0.683 129 A CB 1.676 20.502 19.000 -0.291 0.000 1.281 129 A HN 2.232 nan 8.150 nan 0.000 0.407 130 V N -1.132 118.872 119.914 0.150 0.000 2.789 130 V HA 1.021 5.141 4.120 0.000 0.000 0.311 130 V C 0.008 176.280 176.094 0.296 0.000 1.073 130 V CA 0.019 62.437 62.300 0.197 0.000 0.921 130 V CB 1.443 33.303 31.823 0.062 0.000 1.009 130 V HN 1.936 nan 8.190 nan 0.000 0.426 131 G N 1.279 110.245 108.800 0.276 0.000 2.620 131 G HA2 0.757 4.717 3.960 0.000 0.000 0.301 131 G HA3 0.757 4.717 3.960 0.000 0.000 0.301 131 G C 0.300 175.268 174.900 0.112 0.000 1.347 131 G CA -0.266 44.984 45.100 0.250 0.000 0.971 131 G HN 2.347 nan 8.290 nan 0.000 0.488 132 A N -0.462 122.421 122.820 0.105 0.000 2.704 132 A HA -0.146 4.174 4.320 0.000 0.000 0.299 132 A C 0.236 177.856 177.584 0.060 0.000 1.507 132 A CA 1.075 53.155 52.037 0.071 0.000 0.776 132 A CB -1.827 17.207 19.000 0.057 0.000 1.027 132 A HN 1.892 nan 8.150 nan 0.000 0.475 133 L N 0.994 122.262 121.223 0.074 0.000 2.292 133 L HA 0.741 5.081 4.340 0.000 0.000 0.284 133 L C 0.435 177.352 176.870 0.080 0.000 1.065 133 L CA 0.847 55.739 54.840 0.087 0.000 0.806 133 L CB 1.531 43.650 42.059 0.101 0.000 1.175 133 L HN 1.022 nan 8.230 nan 0.000 0.431 134 S N 2.282 118.029 115.700 0.078 0.000 2.632 134 S HA 0.828 5.298 4.470 0.000 0.000 0.289 134 S C 0.481 175.125 174.600 0.073 0.000 1.115 134 S CA -0.145 58.081 58.200 0.043 0.000 0.889 134 S CB 1.583 64.771 63.200 -0.019 0.000 1.116 134 S HN 1.743 nan 8.310 nan 0.000 0.486 135 G N 0.175 109.010 108.800 0.058 0.000 2.159 135 G HA2 -0.166 3.794 3.960 0.000 0.000 0.256 135 G HA3 -0.166 3.794 3.960 0.000 0.000 0.256 135 G C -0.181 174.883 174.900 0.273 0.000 0.977 135 G CA 0.372 45.547 45.100 0.125 0.000 0.652 135 G HN 0.788 nan 8.290 nan 0.000 0.531 136 I N 0.371 121.060 120.570 0.197 0.000 2.436 136 I HA 0.336 4.506 4.170 0.000 0.000 0.289 136 I C 1.185 177.354 176.117 0.087 0.000 1.010 136 I CA -0.877 60.510 61.300 0.145 0.000 1.098 136 I CB 1.462 39.545 38.000 0.137 0.000 1.266 136 I HN 0.108 nan 8.210 nan 0.000 0.434 137 K N 4.819 125.257 120.400 0.064 0.000 2.002 137 K HA -0.060 4.260 4.320 0.000 0.000 0.209 137 K C 0.102 176.723 176.600 0.036 0.000 1.048 137 K CA 1.550 57.863 56.287 0.042 0.000 0.930 137 K CB 0.215 32.733 32.500 0.031 0.000 0.714 137 K HN 0.571 nan 8.250 nan 0.000 0.438 138 N N 0.738 119.459 118.700 0.036 0.000 2.800 138 N HA 0.160 4.900 4.740 0.000 0.000 0.240 138 N C -2.381 173.149 175.510 0.034 0.000 1.096 138 N CA -1.364 51.703 53.050 0.029 0.000 0.877 138 N CB 1.841 40.340 38.487 0.020 0.000 1.138 138 N HN -0.016 nan 8.380 nan 0.000 0.509 139 P HA -0.251 nan 4.420 nan 0.000 0.216 139 P C 1.568 178.882 177.300 0.022 0.000 1.154 139 P CA 0.735 63.860 63.100 0.041 0.000 0.865 139 P CB 0.402 32.129 31.700 0.045 0.000 0.789 140 V N -0.776 119.144 119.914 0.010 0.000 2.490 140 V HA -0.238 3.882 4.120 0.000 0.000 0.250 140 V C 2.099 178.188 176.094 -0.007 0.000 1.061 140 V CA 2.387 64.681 62.300 -0.009 0.000 1.064 140 V CB -1.119 30.696 31.823 -0.013 0.000 0.670 140 V HN 0.104 nan 8.190 nan 0.000 0.461 141 S N -0.546 115.161 115.700 0.011 0.000 2.402 141 S HA -0.129 4.341 4.470 0.000 0.000 0.229 141 S C 1.795 176.422 174.600 0.045 0.000 1.021 141 S CA 1.510 59.724 58.200 0.023 0.000 0.974 141 S CB -0.016 63.200 63.200 0.028 0.000 0.800 141 S HN 0.539 nan 8.310 nan 0.000 0.484 142 V N 1.661 121.607 119.914 0.053 0.000 2.379 142 V HA -0.102 4.018 4.120 0.000 0.000 0.245 142 V C 2.577 178.674 176.094 0.004 0.000 1.044 142 V CA 1.542 63.898 62.300 0.094 0.000 1.036 142 V CB -1.101 30.778 31.823 0.093 0.000 0.664 142 V HN 0.516 nan 8.190 nan 0.000 0.453 143 A N 0.688 123.474 122.820 -0.056 0.000 1.898 143 A HA -0.249 4.071 4.320 0.000 0.000 0.216 143 A C 2.078 179.581 177.584 -0.135 0.000 1.181 143 A CA 2.152 54.100 52.037 -0.148 0.000 0.620 143 A CB -0.793 18.107 19.000 -0.167 0.000 0.819 143 A HN 0.597 nan 8.150 nan 0.000 0.442 144 N N -0.468 118.192 118.700 -0.067 0.000 2.188 144 N HA -0.189 4.551 4.740 0.000 0.000 0.184 144 N C 1.810 177.320 175.510 -0.001 0.000 1.018 144 N CA 1.656 54.680 53.050 -0.043 0.000 0.858 144 N CB -0.240 38.236 38.487 -0.018 0.000 0.989 144 N HN 0.316 nan 8.380 nan 0.000 0.426 145 R N 0.404 120.939 120.500 0.058 0.000 2.092 145 R HA 0.119 4.460 4.340 0.000 0.000 0.231 145 R C 2.054 178.466 176.300 0.187 0.000 1.119 145 R CA 1.073 57.269 56.100 0.159 0.000 0.970 145 R CB -0.795 29.664 30.300 0.265 0.000 0.864 145 R HN 0.340 nan 8.270 nan 0.000 0.440 146 L N 0.014 121.226 121.223 -0.017 0.000 2.046 146 L HA -0.168 4.172 4.340 0.000 0.000 0.208 146 L C 2.404 179.203 176.870 -0.118 0.000 1.077 146 L CA 1.381 56.056 54.840 -0.276 0.000 0.747 146 L CB -0.457 41.283 42.059 -0.532 0.000 0.896 146 L HN 0.276 nan 8.230 nan 0.000 0.432 147 L N -0.988 120.173 121.223 -0.103 0.000 2.017 147 L HA -0.276 4.064 4.340 0.000 0.000 0.208 147 L C 2.679 179.544 176.870 -0.009 0.000 1.073 147 L CA 1.575 56.374 54.840 -0.069 0.000 0.745 147 L CB -0.211 41.795 42.059 -0.087 0.000 0.894 147 L HN 0.335 nan 8.230 nan 0.000 0.432 148 C N 0.200 119.511 119.300 0.019 0.000 2.413 148 C HA -0.133 4.327 4.460 0.000 0.000 0.276 148 C C 2.690 177.720 174.990 0.066 0.000 1.236 148 C CA 0.685 59.729 59.018 0.042 0.000 1.735 148 C CB -0.948 26.824 27.740 0.054 0.000 2.031 148 C HN 0.575 nan 8.230 nan 0.000 0.474 149 E N 0.558 120.825 120.200 0.112 0.000 2.051 149 E HA -0.113 4.237 4.350 0.000 0.000 0.192 149 E C 2.409 179.066 176.600 0.095 0.000 0.991 149 E CA 1.701 58.188 56.400 0.145 0.000 0.799 149 E CB -0.938 28.928 29.700 0.277 0.000 0.748 149 E HN 0.716 nan 8.360 nan 0.000 0.449 150 G N 1.133 109.968 108.800 0.058 0.000 2.422 150 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 150 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 150 G C 1.496 176.414 174.900 0.029 0.000 1.146 150 G CA 0.637 45.756 45.100 0.032 0.000 0.769 150 G HN 0.288 nan 8.290 nan 0.000 0.547 151 Q N 0.014 119.830 119.800 0.027 0.000 2.291 151 Q HA -0.036 4.304 4.340 0.000 0.000 0.206 151 Q C 2.355 178.371 176.000 0.027 0.000 0.976 151 Q CA 0.920 56.736 55.803 0.022 0.000 0.875 151 Q CB -0.083 28.666 28.738 0.019 0.000 0.927 151 Q HN 0.436 nan 8.270 nan 0.000 0.450 152 K N 0.054 120.476 120.400 0.037 0.000 2.362 152 K HA -0.012 4.308 4.320 0.000 0.000 0.200 152 K C 0.814 177.433 176.600 0.033 0.000 1.046 152 K CA 0.466 56.775 56.287 0.037 0.000 0.952 152 K CB -0.073 32.457 32.500 0.049 0.000 0.753 152 K HN 0.300 nan 8.250 nan 0.000 0.466 153 G N 1.317 110.136 108.800 0.032 0.000 2.828 153 G HA2 -0.311 3.649 3.960 0.000 0.000 0.463 153 G HA3 -0.311 3.649 3.960 0.000 0.000 0.463 153 G C 0.051 174.970 174.900 0.030 0.000 1.394 153 G CA -0.060 45.056 45.100 0.027 0.000 0.862 153 G HN 0.174 nan 8.290 nan 0.000 0.540 154 K N -0.540 119.875 120.400 0.025 0.000 2.057 154 K HA 0.063 4.383 4.320 0.000 0.000 0.206 154 K C 1.930 178.545 176.600 0.025 0.000 1.050 154 K CA 1.092 57.395 56.287 0.026 0.000 0.935 154 K CB -0.097 32.414 32.500 0.020 0.000 0.715 154 K HN 0.449 nan 8.250 nan 0.000 0.439 159 R N -0.177 120.344 120.500 0.035 0.000 2.765 159 R HA 0.379 4.719 4.340 0.000 0.000 0.277 159 R C -1.038 175.281 176.300 0.032 0.000 1.028 159 R CA -0.972 55.147 56.100 0.032 0.000 0.860 159 R CB 0.755 31.076 30.300 0.035 0.000 1.270 159 R HN 0.031 nan 8.270 nan 0.000 0.484 160 I N 3.800 124.384 120.570 0.024 0.000 2.742 160 I HA 0.059 4.229 4.170 0.000 0.000 0.287 160 I C -1.786 174.345 176.117 0.022 0.000 1.186 160 I CA -1.103 60.208 61.300 0.019 0.000 1.417 160 I CB 0.297 38.302 38.000 0.010 0.000 1.377 160 I HN 0.384 nan 8.210 nan 0.000 0.556 161 P HA 0.198 nan 4.420 nan 0.000 0.271 161 P C -2.406 174.887 177.300 -0.011 0.000 1.218 161 P CA -0.856 62.258 63.100 0.024 0.000 0.780 161 P CB -0.097 31.621 31.700 0.031 0.000 0.901 162 P HA 0.130 nan 4.420 nan 0.000 0.278 162 P C 0.211 177.442 177.300 -0.114 0.000 1.238 162 P CA -0.328 62.719 63.100 -0.087 0.000 0.794 162 P CB 0.487 32.092 31.700 -0.158 0.000 0.955 163 C N -0.163 119.116 119.300 -0.034 0.000 3.403 163 C HA 0.527 4.987 4.460 0.000 0.000 0.317 163 C C -0.047 175.010 174.990 0.111 0.000 1.346 163 C CA -0.373 58.651 59.018 0.011 0.000 1.743 163 C CB -1.029 26.783 27.740 0.120 0.000 2.308 163 C HN 0.438 nan 8.230 nan 0.000 0.675 164 F N 2.387 122.280 119.950 -0.096 0.000 2.730 164 F HA 0.771 5.298 4.527 0.000 0.000 0.335 164 F C -1.391 174.346 175.800 -0.106 0.000 1.212 164 F CA -2.203 55.759 58.000 -0.062 0.000 1.016 164 F CB 0.900 39.937 39.000 0.061 0.000 1.290 164 F HN 0.065 nan 8.300 nan 0.000 0.495 165 L N 6.690 127.772 121.223 -0.235 0.000 2.346 165 L HA 0.881 5.221 4.340 0.000 0.000 0.274 165 L C -0.589 176.052 176.870 -0.382 0.000 1.007 165 L CA -1.344 53.280 54.840 -0.359 0.000 0.818 165 L CB 2.021 43.906 42.059 -0.290 0.000 1.284 165 L HN 0.480 nan 8.230 nan 0.000 0.424 166 V N -1.179 118.530 119.914 -0.342 0.000 3.102 166 V HA 0.980 5.100 4.120 0.000 0.000 0.312 166 V C 0.511 176.557 176.094 -0.079 0.000 1.135 166 V CA 0.116 62.285 62.300 -0.217 0.000 1.022 166 V CB 1.083 32.736 31.823 -0.284 0.000 1.056 166 V HN 0.966 nan 8.190 nan 0.000 0.436 167 G N 1.388 110.177 108.800 -0.018 0.000 2.602 167 G HA2 -0.384 3.577 3.960 0.000 0.000 0.306 167 G HA3 -0.384 3.577 3.960 0.000 0.000 0.306 167 G C 0.730 175.667 174.900 0.061 0.000 1.301 167 G CA 1.451 46.562 45.100 0.018 0.000 0.974 167 G HN 1.598 nan 8.290 nan 0.000 0.547 168 E N 0.587 120.818 120.200 0.052 0.000 2.097 168 E HA -0.047 4.303 4.350 0.000 0.000 0.196 168 E C 2.728 179.420 176.600 0.152 0.000 1.000 168 E CA 2.856 59.312 56.400 0.093 0.000 0.804 168 E CB -1.145 28.585 29.700 0.051 0.000 0.740 168 E HN 0.916 nan 8.360 nan 0.000 0.454 169 G N 0.058 108.913 108.800 0.092 0.000 2.418 169 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 169 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 169 G C 1.716 176.697 174.900 0.136 0.000 1.158 169 G CA 1.282 46.441 45.100 0.099 0.000 0.771 169 G HN 0.470 nan 8.290 nan 0.000 0.545 170 A N 0.047 122.923 122.820 0.093 0.000 1.902 170 A HA -0.071 4.249 4.320 0.000 0.000 0.217 170 A C 2.209 179.912 177.584 0.199 0.000 1.181 170 A CA 1.796 53.893 52.037 0.101 0.000 0.623 170 A CB -0.747 18.280 19.000 0.046 0.000 0.818 170 A HN 0.502 nan 8.150 nan 0.000 0.443 171 Y N 0.765 121.118 120.300 0.088 0.000 2.097 171 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 171 Y C 2.522 178.491 175.900 0.115 0.000 1.152 171 Y CA 2.230 60.384 58.100 0.090 0.000 1.136 171 Y CB -0.318 38.175 38.460 0.055 0.000 0.975 171 Y HN 0.267 nan 8.280 nan 0.000 0.498 172 R N -1.298 119.294 120.500 0.153 0.000 2.091 172 R HA -0.246 4.094 4.340 0.000 0.000 0.238 172 R C 2.146 178.481 176.300 0.059 0.000 1.136 172 R CA 1.812 57.948 56.100 0.060 0.000 0.959 172 R CB -1.084 29.304 30.300 0.148 0.000 0.856 172 R HN 0.555 nan 8.270 nan 0.000 0.437 173 W N 1.442 122.735 121.300 -0.012 0.000 2.355 173 W HA -0.183 4.477 4.660 0.000 0.000 0.309 173 W C 2.390 178.932 176.519 0.040 0.000 1.206 173 W CA 1.968 59.331 57.345 0.029 0.000 1.284 173 W CB -0.265 29.160 29.460 -0.058 0.000 1.145 173 W HN 0.123 nan 8.180 nan 0.000 0.502 174 A N -0.256 122.702 122.820 0.230 0.000 1.865 174 A HA -0.237 4.083 4.320 0.000 0.000 0.217 174 A C 2.001 179.524 177.584 -0.103 0.000 1.191 174 A CA 2.652 54.742 52.037 0.088 0.000 0.623 174 A CB -1.362 17.663 19.000 0.042 0.000 0.826 174 A HN 0.163 nan 8.150 nan 0.000 0.444 175 V N 0.850 120.620 119.914 -0.241 0.000 2.332 175 V HA -0.260 3.861 4.120 0.000 0.000 0.248 175 V C 2.025 178.004 176.094 -0.192 0.000 1.055 175 V CA 2.328 64.474 62.300 -0.257 0.000 1.038 175 V CB -0.880 30.721 31.823 -0.370 0.000 0.651 175 V HN 0.515 nan 8.190 nan 0.000 0.450 176 D N -0.940 119.346 120.400 -0.190 0.000 2.310 176 D HA -0.111 4.529 4.640 0.000 0.000 0.212 176 D C 1.379 177.409 176.300 -0.451 0.000 0.965 176 D CA 1.095 54.934 54.000 -0.268 0.000 0.879 176 D CB -0.212 40.431 40.800 -0.262 0.000 0.921 176 D HN 0.595 nan 8.370 nan 0.000 0.510 177 H N -1.221 117.575 119.070 -0.456 0.000 2.487 177 H HA 0.382 4.938 4.556 0.000 0.000 0.290 177 H C 1.333 176.508 175.328 -0.256 0.000 1.081 177 H CA 0.220 55.994 56.048 -0.456 0.000 1.116 177 H CB 0.478 29.759 29.762 -0.802 0.000 1.560 177 H HN 0.059 nan 8.280 nan 0.000 0.548 178 G N 0.876 109.596 108.800 -0.134 0.000 2.153 178 G HA2 -0.312 3.648 3.960 0.000 0.000 0.252 178 G HA3 -0.312 3.648 3.960 0.000 0.000 0.252 178 G C 0.170 175.037 174.900 -0.054 0.000 0.994 178 G CA 0.134 45.180 45.100 -0.090 0.000 0.698 178 G HN 0.414 nan 8.290 nan 0.000 0.521 179 I N 1.729 122.270 120.570 -0.047 0.000 2.379 179 I HA 0.225 4.395 4.170 0.000 0.000 0.290 179 I C -1.622 174.476 176.117 -0.030 0.000 1.063 179 I CA -2.033 59.257 61.300 -0.018 0.000 1.351 179 I CB 0.874 38.885 38.000 0.017 0.000 1.410 179 I HN -0.129 nan 8.210 nan 0.000 0.505 180 P HA -0.052 nan 4.420 nan 0.000 0.260 180 P C -0.322 176.985 177.300 0.011 0.000 1.172 180 P CA 0.328 63.426 63.100 -0.004 0.000 0.760 180 P CB 0.380 32.082 31.700 0.004 0.000 0.773 181 S N 2.492 118.204 115.700 0.020 0.000 2.748 181 S HA 0.589 5.059 4.470 0.000 0.000 0.299 181 S C -0.309 174.341 174.600 0.083 0.000 1.119 181 S CA -0.638 57.609 58.200 0.078 0.000 0.997 181 S CB 0.595 63.862 63.200 0.112 0.000 1.223 181 S HN 0.421 nan 8.310 nan 0.000 0.541 182 C N 1.944 121.314 119.300 0.116 0.000 2.391 182 C HA 0.729 5.189 4.460 0.000 0.000 0.339 182 C C -1.524 173.504 174.990 0.064 0.000 1.205 182 C CA -0.781 58.280 59.018 0.072 0.000 1.937 182 C CB 0.195 27.971 27.740 0.060 0.000 2.341 182 C HN 0.833 nan 8.230 nan 0.000 0.516 235 V N -1.500 118.412 119.914 -0.003 0.000 2.914 235 V HA 1.069 5.189 4.120 0.000 0.000 0.314 235 V C 0.127 176.000 176.094 -0.368 0.000 1.084 235 V CA 0.135 62.294 62.300 -0.235 0.000 0.963 235 V CB 1.391 33.139 31.823 -0.126 0.000 1.025 235 V HN 2.436 nan 8.190 nan 0.000 0.432 236 G N 0.652 108.987 108.800 -0.775 0.000 2.649 236 G HA2 0.988 4.948 3.960 0.000 0.000 0.290 236 G HA3 0.988 4.948 3.960 0.000 0.000 0.290 236 G C -1.139 173.618 174.900 -0.237 0.000 1.426 236 G CA -0.276 44.602 45.100 -0.369 0.000 0.794 236 G HN 1.909 nan 8.290 nan 0.000 0.483 237 A N -1.138 121.653 122.820 -0.047 0.000 2.604 237 A HA 0.919 5.239 4.320 0.000 0.000 0.295 237 A C -0.939 176.677 177.584 0.053 0.000 1.067 237 A CA -0.071 51.965 52.037 -0.001 0.000 0.683 237 A CB 1.578 20.555 19.000 -0.039 0.000 1.281 237 A HN 2.277 nan 8.150 nan 0.000 0.407 238 V N -1.178 118.782 119.914 0.077 0.000 2.841 238 V HA 0.952 5.072 4.120 0.000 0.000 0.310 238 V C -0.781 175.366 176.094 0.088 0.000 1.090 238 V CA -0.745 61.616 62.300 0.101 0.000 0.930 238 V CB 1.128 33.045 31.823 0.157 0.000 1.014 238 V HN 1.108 nan 8.190 nan 0.000 0.425 239 V N 3.233 123.196 119.914 0.082 0.000 3.114 239 V HA 0.805 4.925 4.120 0.000 0.000 0.308 239 V C -0.872 175.279 176.094 0.095 0.000 1.168 239 V CA -0.604 61.740 62.300 0.074 0.000 1.015 239 V CB 2.286 34.121 31.823 0.021 0.000 1.050 239 V HN 1.065 nan 8.190 nan 0.000 0.433 240 V N 2.663 122.646 119.914 0.114 0.000 2.686 240 V HA 0.626 4.746 4.120 0.000 0.000 0.306 240 V C -1.178 174.950 176.094 0.056 0.000 1.065 240 V CA -0.422 61.935 62.300 0.095 0.000 0.894 240 V CB 2.092 33.999 31.823 0.140 0.000 1.004 240 V HN 1.131 nan 8.190 nan 0.000 0.424 241 D N 3.435 123.821 120.400 -0.023 0.000 2.506 241 D HA 0.224 4.864 4.640 0.000 0.000 0.272 241 D C 0.992 177.231 176.300 -0.102 0.000 1.214 241 D CA 0.467 54.390 54.000 -0.128 0.000 1.067 241 D CB 0.361 40.978 40.800 -0.305 0.000 1.117 241 D HN 0.801 nan 8.370 nan 0.000 0.578 242 H N -2.279 116.823 119.070 0.054 0.000 2.521 242 H HA 0.098 4.655 4.556 0.000 0.000 0.286 242 H C 0.735 176.089 175.328 0.043 0.000 1.034 242 H CA 1.206 57.284 56.048 0.049 0.000 1.278 242 H CB -0.386 29.400 29.762 0.040 0.000 1.386 242 H HN 0.528 nan 8.280 nan 0.000 0.567 243 E N -0.042 120.165 120.200 0.013 0.000 2.474 243 E HA 0.160 4.510 4.350 0.000 0.000 0.194 243 E C 1.031 177.656 176.600 0.042 0.000 1.041 243 E CA 0.236 56.689 56.400 0.088 0.000 0.874 243 E CB 0.463 30.194 29.700 0.052 0.000 0.914 243 E HN 0.733 nan 8.360 nan 0.000 0.498 244 G N 1.872 110.686 108.800 0.023 0.000 2.159 244 G HA2 -0.200 3.760 3.960 0.000 0.000 0.227 244 G HA3 -0.200 3.760 3.960 0.000 0.000 0.227 244 G C -0.113 174.803 174.900 0.028 0.000 0.986 244 G CA -0.429 44.694 45.100 0.038 0.000 0.651 244 G HN 0.129 nan 8.290 nan 0.000 0.523 245 N N 0.653 119.351 118.700 -0.002 0.000 2.488 245 N HA 0.476 5.216 4.740 0.000 0.000 0.274 245 N C 0.586 176.103 175.510 0.011 0.000 1.111 245 N CA 0.664 53.714 53.050 -0.001 0.000 0.974 245 N CB 2.190 40.661 38.487 -0.027 0.000 1.089 245 N HN 0.819 nan 8.380 nan 0.000 0.465 246 V N -1.133 118.797 119.914 0.027 0.000 2.994 246 V HA 1.025 5.145 4.120 0.000 0.000 0.318 246 V C -0.093 176.016 176.094 0.024 0.000 1.085 246 V CA -0.918 61.408 62.300 0.043 0.000 0.998 246 V CB 1.435 33.302 31.823 0.073 0.000 1.063 246 V HN 0.754 nan 8.190 nan 0.000 0.447 247 A N 1.306 124.145 122.820 0.033 0.000 2.612 247 A HA 1.058 5.379 4.320 0.000 0.000 0.293 247 A C -0.545 177.061 177.584 0.037 0.000 1.075 247 A CA -0.295 51.752 52.037 0.017 0.000 0.680 247 A CB 1.508 20.509 19.000 0.003 0.000 1.279 247 A HN 2.608 nan 8.150 nan 0.000 0.411 248 A N -0.447 122.392 122.820 0.032 0.000 2.594 248 A HA 1.050 5.370 4.320 0.000 0.000 0.295 248 A C -0.516 177.092 177.584 0.039 0.000 1.071 248 A CA 0.072 52.141 52.037 0.053 0.000 0.685 248 A CB 1.229 20.281 19.000 0.088 0.000 1.285 248 A HN 2.704 nan 8.150 nan 0.000 0.405 249 A N -0.180 122.663 122.820 0.039 0.000 2.606 249 A HA 0.910 5.230 4.320 0.000 0.000 0.293 249 A C -1.394 176.208 177.584 0.030 0.000 1.082 249 A CA -0.157 51.892 52.037 0.020 0.000 0.685 249 A CB 1.336 20.329 19.000 -0.012 0.000 1.284 249 A HN 2.350 nan 8.150 nan 0.000 0.408 250 V N -0.025 119.906 119.914 0.028 0.000 3.120 250 V HA 0.894 5.014 4.120 0.000 0.000 0.303 250 V C -0.955 175.153 176.094 0.024 0.000 1.238 250 V CA 0.366 62.689 62.300 0.038 0.000 1.008 250 V CB 2.242 34.117 31.823 0.087 0.000 1.064 250 V HN 1.844 nan 8.190 nan 0.000 0.434 251 S N 3.087 118.800 115.700 0.022 0.000 2.533 251 S HA 0.850 5.321 4.470 0.000 0.000 0.271 251 S C -1.201 173.423 174.600 0.040 0.000 1.143 251 S CA 0.270 58.486 58.200 0.026 0.000 0.891 251 S CB 1.793 64.999 63.200 0.010 0.000 1.105 251 S HN 1.705 nan 8.310 nan 0.000 0.468 252 S N 1.883 117.613 115.700 0.049 0.000 2.588 252 S HA 0.663 5.133 4.470 0.000 0.000 0.269 252 S C 0.472 175.105 174.600 0.055 0.000 1.157 252 S CA 0.066 58.299 58.200 0.056 0.000 0.824 252 S CB 1.040 64.278 63.200 0.064 0.000 1.126 252 S HN 1.135 nan 8.310 nan 0.000 0.464 253 G N 0.627 109.459 108.800 0.054 0.000 3.126 253 G HA2 0.518 4.478 3.960 0.000 0.000 0.224 253 G HA3 0.518 4.478 3.960 0.000 0.000 0.224 253 G C 1.015 175.945 174.900 0.051 0.000 1.142 253 G CA 0.451 45.581 45.100 0.049 0.000 0.759 253 G HN 1.694 nan 8.290 nan 0.000 0.550 254 G N -0.217 108.616 108.800 0.055 0.000 2.741 254 G HA2 -0.209 3.751 3.960 0.000 0.000 0.222 254 G HA3 -0.209 3.751 3.960 0.000 0.000 0.222 254 G C -0.154 174.775 174.900 0.048 0.000 1.364 254 G CA -0.484 44.648 45.100 0.053 0.000 0.866 254 G HN 0.552 nan 8.290 nan 0.000 0.555 255 L N 0.861 122.111 121.223 0.045 0.000 2.453 255 L HA 0.489 4.829 4.340 0.000 0.000 0.272 255 L C 1.546 178.439 176.870 0.038 0.000 1.182 255 L CA 0.061 54.925 54.840 0.040 0.000 0.858 255 L CB 0.769 42.850 42.059 0.037 0.000 1.120 255 L HN 1.153 nan 8.230 nan 0.000 0.474 256 A N 4.657 127.499 122.820 0.035 0.000 2.511 256 A HA 0.305 4.626 4.320 0.000 0.000 0.242 256 A C 0.911 178.510 177.584 0.024 0.000 1.069 256 A CA -0.203 51.850 52.037 0.027 0.000 0.763 256 A CB -0.125 18.889 19.000 0.024 0.000 1.001 256 A HN 0.931 nan 8.150 nan 0.000 0.498 257 L N -0.599 120.634 121.223 0.016 0.000 4.429 257 L HA -0.232 4.108 4.340 0.000 0.000 0.422 257 L C 1.020 177.903 176.870 0.022 0.000 1.149 257 L CA 1.088 55.935 54.840 0.011 0.000 0.972 257 L CB -2.050 40.015 42.059 0.010 0.000 2.059 257 L HN 1.007 nan 8.230 nan 0.000 0.870 258 K N 0.239 120.659 120.400 0.035 0.000 2.380 258 K HA 0.105 4.425 4.320 0.000 0.000 0.267 258 K C 0.624 177.267 176.600 0.072 0.000 0.990 258 K CA -0.458 55.867 56.287 0.062 0.000 0.946 258 K CB 0.732 33.272 32.500 0.066 0.000 0.937 258 K HN 0.097 nan 8.250 nan 0.000 0.491 259 H N 2.063 121.145 119.070 0.020 0.000 2.815 259 H HA 0.102 4.658 4.556 0.000 0.000 0.350 259 H C -2.164 173.175 175.328 0.018 0.000 1.080 259 H CA -1.560 54.498 56.048 0.017 0.000 1.433 259 H CB 0.563 30.337 29.762 0.019 0.000 1.432 259 H HN 0.440 nan 8.280 nan 0.000 0.592 260 P HA 0.003 nan 4.420 nan 0.000 0.261 260 P C 0.579 177.995 177.300 0.194 0.000 1.173 260 P CA 1.693 64.809 63.100 0.027 0.000 0.760 260 P CB 0.268 31.914 31.700 -0.090 0.000 0.783 261 G N 2.304 111.172 108.800 0.114 0.000 2.157 261 G HA2 -0.296 3.664 3.960 0.000 0.000 0.248 261 G HA3 -0.296 3.664 3.960 0.000 0.000 0.248 261 G C 0.306 175.269 174.900 0.106 0.000 0.979 261 G CA -0.275 44.888 45.100 0.104 0.000 0.650 261 G HN 0.688 nan 8.290 nan 0.000 0.529 262 R N 0.489 121.060 120.500 0.119 0.000 2.296 262 R HA 0.486 4.826 4.340 0.000 0.000 0.323 262 R C -0.100 176.257 176.300 0.095 0.000 1.067 262 R CA -0.270 55.890 56.100 0.099 0.000 0.946 262 R CB 0.530 30.891 30.300 0.103 0.000 0.991 262 R HN 0.061 nan 8.270 nan 0.000 0.448 263 V N 4.677 124.653 119.914 0.103 0.000 2.427 263 V HA 0.486 4.607 4.120 0.000 0.000 0.286 263 V C 0.935 177.094 176.094 0.110 0.000 1.034 263 V CA -0.361 62.015 62.300 0.127 0.000 0.893 263 V CB 1.528 33.465 31.823 0.190 0.000 0.982 263 V HN 0.997 nan 8.190 nan 0.000 0.452 264 G N 2.269 111.128 108.800 0.099 0.000 2.671 264 G HA2 0.346 4.306 3.960 0.000 0.000 0.275 264 G HA3 0.346 4.306 3.960 0.000 0.000 0.275 264 G C 0.651 175.594 174.900 0.070 0.000 1.368 264 G CA 0.020 45.166 45.100 0.076 0.000 1.044 264 G HN 0.579 nan 8.290 nan 0.000 0.543 265 Q N -0.723 119.111 119.800 0.057 0.000 2.291 265 Q HA -0.037 4.303 4.340 0.000 0.000 0.206 265 Q C 2.094 178.126 176.000 0.053 0.000 0.976 265 Q CA 1.912 57.742 55.803 0.046 0.000 0.875 265 Q CB -0.714 28.048 28.738 0.041 0.000 0.927 265 Q HN 0.477 nan 8.270 nan 0.000 0.450 266 A N 0.610 123.469 122.820 0.065 0.000 2.121 266 A HA 0.228 4.548 4.320 0.000 0.000 0.218 266 A C 2.087 179.713 177.584 0.072 0.000 1.154 266 A CA 1.357 53.437 52.037 0.071 0.000 0.679 266 A CB -0.361 18.681 19.000 0.070 0.000 0.795 266 A HN 0.551 nan 8.150 nan 0.000 0.458 267 A N -1.125 121.733 122.820 0.063 0.000 2.343 267 A HA 0.523 4.843 4.320 0.000 0.000 0.223 267 A C 0.554 178.046 177.584 -0.153 0.000 1.214 267 A CA -0.206 51.844 52.037 0.022 0.000 0.900 267 A CB 0.054 19.148 19.000 0.157 0.000 0.942 267 A HN 0.335 nan 8.150 nan 0.000 0.507 268 L N 0.505 121.695 121.223 -0.056 0.000 2.264 268 L HA 0.311 4.651 4.340 0.000 0.000 0.289 268 L C -0.113 176.744 176.870 -0.021 0.000 1.044 268 L CA -1.007 53.772 54.840 -0.102 0.000 0.807 268 L CB 0.687 42.719 42.059 -0.046 0.000 1.192 268 L HN 0.376 nan 8.230 nan 0.000 0.425 269 Y N 3.065 123.184 120.300 -0.302 0.000 2.895 269 Y HA 0.088 4.638 4.550 0.000 0.000 0.334 269 Y C 1.374 177.160 175.900 -0.190 0.000 1.261 269 Y CA 1.555 59.318 58.100 -0.562 0.000 1.560 269 Y CB 0.541 38.552 38.460 -0.748 0.000 1.253 269 Y HN 0.848 nan 8.280 nan 0.000 0.582 270 G N 2.243 110.785 108.800 -0.429 0.000 2.245 270 G HA2 -0.372 3.589 3.960 0.000 0.000 0.264 270 G HA3 -0.372 3.589 3.960 0.000 0.000 0.264 270 G C 0.949 175.724 174.900 -0.208 0.000 0.985 270 G CA 0.519 45.444 45.100 -0.292 0.000 0.625 270 G HN 0.789 nan 8.290 nan 0.000 0.536 271 C N -0.090 119.143 119.300 -0.111 0.000 2.480 271 C HA 0.521 4.981 4.460 0.000 0.000 0.304 271 C C 3.067 178.041 174.990 -0.026 0.000 1.399 271 C CA 1.498 60.470 59.018 -0.078 0.000 1.900 271 C CB -0.727 26.986 27.740 -0.044 0.000 2.194 271 C HN 0.726 nan 8.230 nan 0.000 0.550 272 G N -0.480 108.338 108.800 0.030 0.000 2.426 272 G HA2 0.165 4.125 3.960 0.000 0.000 0.214 272 G HA3 0.165 4.125 3.960 0.000 0.000 0.214 272 G C 0.515 175.470 174.900 0.092 0.000 1.156 272 G CA 1.502 46.642 45.100 0.066 0.000 0.802 272 G HN 0.743 nan 8.290 nan 0.000 0.534 273 C N -4.675 114.703 119.300 0.130 0.000 3.321 273 C HA 0.837 5.297 4.460 0.000 0.000 0.329 273 C C -1.663 173.477 174.990 0.250 0.000 1.394 273 C CA -1.714 57.401 59.018 0.162 0.000 1.291 273 C CB 1.104 28.935 27.740 0.150 0.000 1.606 273 C HN 0.355 nan 8.230 nan 0.000 0.463 274 W N 0.873 122.156 121.300 -0.028 0.000 3.571 274 W HA 0.604 5.264 4.660 0.000 0.000 0.294 274 W C -1.616 174.906 176.519 0.005 0.000 1.257 274 W CA 0.091 57.400 57.345 -0.060 0.000 1.206 274 W CB 2.027 31.412 29.460 -0.126 0.000 1.325 274 W HN 1.428 nan 8.180 nan 0.000 0.546 275 A N 3.375 126.001 122.820 -0.323 0.000 2.437 275 A HA 0.594 4.914 4.320 0.000 0.000 0.293 275 A C -1.661 175.774 177.584 -0.249 0.000 1.038 275 A CA -0.486 51.471 52.037 -0.133 0.000 0.708 275 A CB 2.086 21.040 19.000 -0.077 0.000 1.251 275 A HN 0.510 nan 8.150 nan 0.000 0.409 276 E N 2.553 122.745 120.200 -0.013 0.000 2.313 276 E HA 0.218 4.568 4.350 0.000 0.000 0.280 276 E C -1.033 175.617 176.600 0.084 0.000 0.898 276 E CA -0.417 56.002 56.400 0.030 0.000 0.803 276 E CB 1.040 30.859 29.700 0.199 0.000 1.286 276 E HN 0.854 nan 8.360 nan 0.000 0.401 277 N N 1.508 120.239 118.700 0.051 0.000 2.371 277 N HA 0.093 4.833 4.740 0.000 0.000 0.243 277 N C -0.280 175.273 175.510 0.072 0.000 1.287 277 N CA 0.109 53.194 53.050 0.059 0.000 0.911 277 N CB 0.667 39.176 38.487 0.036 0.000 1.142 277 N HN 0.407 nan 8.380 nan 0.000 0.451 278 T N 0.286 114.879 114.554 0.066 0.000 2.939 278 T HA 0.232 4.582 4.350 0.000 0.000 0.319 278 T C 0.637 175.362 174.700 0.042 0.000 1.082 278 T CA -0.192 61.938 62.100 0.050 0.000 1.133 278 T CB 0.716 69.593 68.868 0.016 0.000 1.019 278 T HN 0.668 nan 8.240 nan 0.000 0.548 279 G N -0.349 108.476 108.800 0.041 0.000 3.058 279 G HA2 0.606 4.566 3.960 0.000 0.000 0.282 279 G HA3 0.606 4.566 3.960 0.000 0.000 0.282 279 G C 0.679 175.610 174.900 0.051 0.000 1.248 279 G CA -0.129 45.003 45.100 0.053 0.000 0.822 279 G HN 0.709 nan 8.290 nan 0.000 0.579 280 A N -1.348 121.536 122.820 0.107 0.000 1.975 280 A HA 0.214 4.534 4.320 0.000 0.000 0.215 280 A C 1.463 179.079 177.584 0.054 0.000 1.170 280 A CA 1.455 53.556 52.037 0.106 0.000 0.656 280 A CB -0.319 18.806 19.000 0.208 0.000 0.821 280 A HN 0.512 nan 8.150 nan 0.000 0.449 281 H N -0.887 118.174 119.070 -0.015 0.000 2.486 281 H HA 0.331 4.887 4.556 0.000 0.000 0.284 281 H C -0.374 174.944 175.328 -0.017 0.000 1.103 281 H CA -0.308 55.728 56.048 -0.021 0.000 1.089 281 H CB 0.144 29.891 29.762 -0.025 0.000 1.603 281 H HN 0.347 nan 8.280 nan 0.000 0.557 282 N N 0.558 119.308 118.700 0.083 0.000 2.751 282 N HA 0.078 4.818 4.740 0.000 0.000 0.234 282 N C -2.546 172.982 175.510 0.029 0.000 1.403 282 N CA -1.064 52.031 53.050 0.075 0.000 0.747 282 N CB 1.291 39.838 38.487 0.100 0.000 1.326 282 N HN -0.026 nan 8.380 nan 0.000 0.532 283 P HA -0.052 nan 4.420 nan 0.000 0.224 283 P C -0.732 176.334 177.300 -0.390 0.000 1.142 283 P CA 1.339 64.282 63.100 -0.262 0.000 0.778 283 P CB -0.065 31.396 31.700 -0.399 0.000 0.764 284 Y N -2.426 117.891 120.300 0.028 0.000 2.536 284 Y HA 0.428 4.978 4.550 0.000 0.000 0.347 284 Y C 0.583 176.513 175.900 0.050 0.000 1.000 284 Y CA -1.055 57.064 58.100 0.033 0.000 1.051 284 Y CB 1.336 39.814 38.460 0.029 0.000 1.259 284 Y HN -0.453 nan 8.280 nan 0.000 0.468 285 S N 1.494 117.330 115.700 0.226 0.000 2.452 285 S HA 0.488 4.958 4.470 0.000 0.000 0.284 285 S C -0.240 174.458 174.600 0.164 0.000 1.171 285 S CA -0.721 57.573 58.200 0.156 0.000 1.064 285 S CB 0.227 63.495 63.200 0.113 0.000 0.967 285 S HN 0.642 nan 8.310 nan 0.000 0.484 286 T N 0.065 114.719 114.554 0.166 0.000 2.887 286 T HA 0.858 5.208 4.350 0.000 0.000 0.288 286 T C -0.710 174.092 174.700 0.170 0.000 1.021 286 T CA -0.999 61.197 62.100 0.160 0.000 1.000 286 T CB 1.818 70.786 68.868 0.167 0.000 1.034 286 T HN 0.589 nan 8.240 nan 0.000 0.467 287 A N 2.031 124.943 122.820 0.154 0.000 2.398 287 A HA 0.789 5.109 4.320 0.000 0.000 0.301 287 A C -1.009 176.668 177.584 0.155 0.000 1.041 287 A CA -0.753 51.375 52.037 0.153 0.000 0.711 287 A CB 1.693 20.770 19.000 0.129 0.000 1.240 287 A HN 0.997 nan 8.150 nan 0.000 0.420 288 V N 0.777 120.791 119.914 0.168 0.000 2.841 288 V HA 0.833 4.954 4.120 0.000 0.000 0.310 288 V C -0.081 176.093 176.094 0.135 0.000 1.090 288 V CA -0.529 61.851 62.300 0.135 0.000 0.930 288 V CB 2.135 34.015 31.823 0.096 0.000 1.014 288 V HN 0.984 nan 8.190 nan 0.000 0.425 289 S N 1.831 117.609 115.700 0.129 0.000 2.548 289 S HA 0.824 5.294 4.470 0.000 0.000 0.276 289 S C -0.393 174.278 174.600 0.118 0.000 1.129 289 S CA -0.032 58.261 58.200 0.155 0.000 0.931 289 S CB 1.873 65.201 63.200 0.213 0.000 1.068 289 S HN 1.157 nan 8.310 nan 0.000 0.480 290 T N 0.503 115.113 114.554 0.093 0.000 2.927 290 T HA 0.878 5.228 4.350 0.000 0.000 0.286 290 T C -0.258 174.457 174.700 0.025 0.000 1.040 290 T CA -0.729 61.364 62.100 -0.011 0.000 1.010 290 T CB 1.610 70.444 68.868 -0.057 0.000 1.177 290 T HN 0.677 nan 8.240 nan 0.000 0.546 291 S N -1.380 114.284 115.700 -0.060 0.000 2.578 291 S HA 0.743 5.214 4.470 0.000 0.000 0.272 291 S C -0.219 174.383 174.600 0.003 0.000 1.145 291 S CA 0.502 58.701 58.200 -0.002 0.000 0.835 291 S CB 0.888 64.061 63.200 -0.044 0.000 1.104 291 S HN 2.266 nan 8.310 nan 0.000 0.458 292 G N 0.894 109.717 108.800 0.039 0.000 2.255 292 G HA2 -0.004 3.956 3.960 0.000 0.000 0.216 292 G HA3 -0.004 3.956 3.960 0.000 0.000 0.216 292 G C -0.200 174.723 174.900 0.038 0.000 1.307 292 G CA -0.163 44.972 45.100 0.058 0.000 1.162 292 G HN 1.632 nan 8.290 nan 0.000 0.494 293 C N 2.491 121.796 119.300 0.009 0.000 2.619 293 C HA 0.544 5.004 4.460 0.000 0.000 0.389 293 C C 2.340 177.281 174.990 -0.082 0.000 1.314 293 C CA 1.095 60.023 59.018 -0.151 0.000 1.678 293 C CB -0.719 26.664 27.740 -0.596 0.000 2.398 293 C HN 1.756 nan 8.230 nan 0.000 0.582 294 G N 4.305 113.084 108.800 -0.036 0.000 2.574 294 G HA2 -0.228 3.732 3.960 0.000 0.000 0.220 294 G HA3 -0.228 3.732 3.960 0.000 0.000 0.220 294 G C 1.424 176.342 174.900 0.029 0.000 1.173 294 G CA 1.037 46.145 45.100 0.014 0.000 0.772 294 G HN 0.839 nan 8.290 nan 0.000 0.585 295 E N 0.535 120.731 120.200 -0.007 0.000 2.049 295 E HA -0.169 4.181 4.350 0.000 0.000 0.198 295 E C 2.108 178.815 176.600 0.178 0.000 1.007 295 E CA 1.465 57.903 56.400 0.063 0.000 0.809 295 E CB -0.767 28.966 29.700 0.055 0.000 0.749 295 E HN 0.766 nan 8.360 nan 0.000 0.450 296 H N 0.299 119.424 119.070 0.092 0.000 2.352 296 H HA -0.042 4.514 4.556 0.000 0.000 0.299 296 H C 2.420 177.897 175.328 0.250 0.000 1.097 296 H CA 0.821 56.947 56.048 0.130 0.000 1.311 296 H CB -0.069 29.745 29.762 0.088 0.000 1.377 296 H HN 0.056 nan 8.280 nan 0.000 0.504 297 L N 0.221 121.646 121.223 0.336 0.000 2.141 297 L HA -0.134 4.206 4.340 0.000 0.000 0.209 297 L C 2.415 179.333 176.870 0.080 0.000 1.094 297 L CA 0.444 55.395 54.840 0.186 0.000 0.763 297 L CB -0.181 41.931 42.059 0.087 0.000 0.908 297 L HN 0.137 nan 8.230 nan 0.000 0.437 298 V N -0.504 119.457 119.914 0.077 0.000 2.283 298 V HA -0.167 3.953 4.120 0.000 0.000 0.243 298 V C 2.615 178.709 176.094 0.001 0.000 1.039 298 V CA 1.320 63.636 62.300 0.027 0.000 1.016 298 V CB -0.577 31.270 31.823 0.040 0.000 0.650 298 V HN 0.394 nan 8.190 nan 0.000 0.449 299 R N 1.066 121.594 120.500 0.047 0.000 2.170 299 R HA -0.138 4.202 4.340 0.000 0.000 0.242 299 R C 2.122 178.351 176.300 -0.119 0.000 1.145 299 R CA 1.914 58.023 56.100 0.015 0.000 0.984 299 R CB -1.285 29.089 30.300 0.124 0.000 0.869 299 R HN 0.742 nan 8.270 nan 0.000 0.455 300 T N -2.179 112.349 114.554 -0.043 0.000 3.069 300 T HA 0.237 4.587 4.350 0.000 0.000 0.252 300 T C 1.003 175.601 174.700 -0.171 0.000 1.053 300 T CA -0.319 61.721 62.100 -0.100 0.000 0.964 300 T CB -0.253 68.676 68.868 0.103 0.000 1.005 300 T HN 0.215 nan 8.240 nan 0.000 0.532 301 I N 1.447 121.920 120.570 -0.162 0.000 6.313 301 I HA -0.259 3.911 4.170 0.000 0.000 0.126 301 I C 1.482 177.441 176.117 -0.263 0.000 1.598 301 I CA -0.059 61.112 61.300 -0.215 0.000 2.457 301 I CB -1.446 36.390 38.000 -0.273 0.000 3.027 301 I HN 0.380 nan 8.210 nan 0.000 0.280 302 L N 1.316 122.417 121.223 -0.204 0.000 1.990 302 L HA -0.303 4.038 4.340 0.000 0.000 0.213 302 L C 2.728 179.426 176.870 -0.287 0.000 1.072 302 L CA 2.369 57.056 54.840 -0.255 0.000 0.755 302 L CB -0.172 41.699 42.059 -0.313 0.000 0.889 302 L HN 0.720 nan 8.230 nan 0.000 0.432 303 A N -0.291 122.387 122.820 -0.236 0.000 1.892 303 A HA -0.308 4.013 4.320 0.000 0.000 0.218 303 A C 2.400 179.764 177.584 -0.367 0.000 1.188 303 A CA 2.147 54.070 52.037 -0.191 0.000 0.631 303 A CB -0.720 18.250 19.000 -0.050 0.000 0.822 303 A HN 0.463 nan 8.150 nan 0.000 0.447 304 R N -0.728 119.390 120.500 -0.636 0.000 2.075 304 R HA -0.126 4.214 4.340 0.000 0.000 0.232 304 R C 1.963 177.639 176.300 -1.041 0.000 1.126 304 R CA 1.423 56.770 56.100 -1.256 0.000 0.963 304 R CB -0.229 29.155 30.300 -1.527 0.000 0.858 304 R HN 0.518 nan 8.270 nan 0.000 0.435 305 E N 0.336 120.124 120.200 -0.686 0.000 2.085 305 E HA -0.217 4.133 4.350 0.000 0.000 0.194 305 E C 2.119 178.521 176.600 -0.330 0.000 0.994 305 E CA 1.300 57.410 56.400 -0.484 0.000 0.801 305 E CB -0.500 29.012 29.700 -0.314 0.000 0.743 305 E HN 0.422 nan 8.360 nan 0.000 0.453 306 C N 0.382 119.506 119.300 -0.293 0.000 2.432 306 C HA -0.092 4.368 4.460 0.000 0.000 0.277 306 C C 3.126 178.036 174.990 -0.134 0.000 1.249 306 C CA 1.198 60.103 59.018 -0.189 0.000 1.725 306 C CB -0.943 26.697 27.740 -0.166 0.000 2.028 306 C HN 0.448 nan 8.230 nan 0.000 0.477 307 S N -0.804 114.796 115.700 -0.167 0.000 2.368 307 S HA -0.181 4.289 4.470 0.000 0.000 0.225 307 S C 1.638 176.289 174.600 0.084 0.000 1.030 307 S CA 1.444 59.633 58.200 -0.018 0.000 0.999 307 S CB -0.557 62.640 63.200 -0.004 0.000 0.844 307 S HN 0.771 nan 8.310 nan 0.000 0.459 308 H N 0.076 119.039 119.070 -0.179 0.000 2.357 308 H HA 0.040 4.596 4.556 0.000 0.000 0.301 308 H C 2.512 177.799 175.328 -0.068 0.000 1.082 308 H CA 0.822 56.802 56.048 -0.113 0.000 1.342 308 H CB -0.163 29.503 29.762 -0.160 0.000 1.389 308 H HN 0.548 nan 8.280 nan 0.000 0.511 309 A N 1.285 124.128 122.820 0.038 0.000 1.933 309 A HA -0.116 4.205 4.320 0.000 0.000 0.218 309 A C 2.198 179.771 177.584 -0.019 0.000 1.175 309 A CA 0.914 52.946 52.037 -0.008 0.000 0.628 309 A CB -0.750 18.219 19.000 -0.052 0.000 0.814 309 A HN 0.285 nan 8.150 nan 0.000 0.444 310 L N 0.010 121.215 121.223 -0.029 0.000 2.633 310 L HA -0.117 4.223 4.340 0.000 0.000 0.235 310 L C 1.786 178.630 176.870 -0.044 0.000 1.163 310 L CA 0.238 55.036 54.840 -0.071 0.000 0.859 310 L CB -0.192 41.824 42.059 -0.071 0.000 0.973 310 L HN 0.364 nan 8.230 nan 0.000 0.451 311 Q N -0.214 119.620 119.800 0.056 0.000 2.403 311 Q HA 0.225 4.565 4.340 0.000 0.000 0.203 311 Q C 0.797 176.906 176.000 0.181 0.000 0.932 311 Q CA 0.168 56.078 55.803 0.179 0.000 0.945 311 Q CB 0.158 28.973 28.738 0.129 0.000 1.045 311 Q HN 0.407 nan 8.270 nan 0.000 0.511 312 A N 0.762 123.622 122.820 0.067 0.000 2.302 312 A HA 0.161 4.481 4.320 0.000 0.000 0.285 312 A C 1.259 178.873 177.584 0.050 0.000 1.105 312 A CA -0.373 51.699 52.037 0.058 0.000 0.816 312 A CB 0.728 19.733 19.000 0.008 0.000 1.067 312 A HN -0.025 nan 8.150 nan 0.000 0.489 313 E N 0.733 120.987 120.200 0.090 0.000 2.065 313 E HA -0.191 4.159 4.350 0.000 0.000 0.201 313 E C 0.106 176.688 176.600 -0.030 0.000 1.016 313 E CA 1.300 57.755 56.400 0.092 0.000 0.818 313 E CB -0.037 29.708 29.700 0.076 0.000 0.749 313 E HN 0.714 nan 8.360 nan 0.000 0.453 314 D N -0.490 119.888 120.400 -0.037 0.000 2.374 314 D HA 0.157 4.797 4.640 0.000 0.000 0.240 314 D C 0.580 176.827 176.300 -0.089 0.000 1.229 314 D CA 0.411 54.377 54.000 -0.057 0.000 0.895 314 D CB 1.112 41.897 40.800 -0.026 0.000 1.046 314 D HN 0.109 nan 8.370 nan 0.000 0.498 315 A N 4.711 127.447 122.820 -0.140 0.000 1.902 315 A HA -0.233 4.087 4.320 0.000 0.000 0.217 315 A C 2.070 179.581 177.584 -0.122 0.000 1.181 315 A CA 1.169 53.105 52.037 -0.169 0.000 0.623 315 A CB -0.650 18.220 19.000 -0.216 0.000 0.818 315 A HN 0.810 nan 8.150 nan 0.000 0.443 316 H N -0.628 118.336 119.070 -0.176 0.000 2.352 316 H HA -0.122 4.434 4.556 0.000 0.000 0.299 316 H C 1.911 177.159 175.328 -0.132 0.000 1.097 316 H CA 1.988 57.934 56.048 -0.170 0.000 1.311 316 H CB 0.001 29.658 29.762 -0.175 0.000 1.377 316 H HN 0.393 nan 8.280 nan 0.000 0.504 317 Q N 0.222 120.044 119.800 0.037 0.000 2.123 317 Q HA 0.021 4.361 4.340 0.000 0.000 0.199 317 Q C 2.525 178.478 176.000 -0.078 0.000 0.966 317 Q CA 1.017 56.819 55.803 -0.002 0.000 0.845 317 Q CB -0.500 28.253 28.738 0.025 0.000 0.907 317 Q HN 0.547 nan 8.270 nan 0.000 0.439 318 A N 0.867 123.635 122.820 -0.086 0.000 1.877 318 A HA -0.175 4.145 4.320 0.000 0.000 0.216 318 A C 2.109 179.623 177.584 -0.117 0.000 1.186 318 A CA 1.433 53.417 52.037 -0.089 0.000 0.620 318 A CB -0.651 18.294 19.000 -0.092 0.000 0.822 318 A HN 0.331 nan 8.150 nan 0.000 0.443 319 L N -0.916 120.209 121.223 -0.162 0.000 2.027 319 L HA -0.058 4.282 4.340 0.000 0.000 0.206 319 L C 2.232 178.991 176.870 -0.186 0.000 1.074 319 L CA 1.902 56.634 54.840 -0.180 0.000 0.745 319 L CB -0.700 41.229 42.059 -0.215 0.000 0.898 319 L HN 0.343 nan 8.230 nan 0.000 0.433 320 L N -0.153 120.925 121.223 -0.242 0.000 2.042 320 L HA -0.212 4.128 4.340 0.000 0.000 0.210 320 L C 2.386 179.191 176.870 -0.108 0.000 1.076 320 L CA 1.843 56.561 54.840 -0.203 0.000 0.749 320 L CB -0.809 41.101 42.059 -0.249 0.000 0.893 320 L HN 0.412 nan 8.230 nan 0.000 0.432 321 E N -1.353 118.794 120.200 -0.089 0.000 2.110 321 E HA -0.190 4.160 4.350 0.000 0.000 0.193 321 E C 1.891 178.466 176.600 -0.042 0.000 0.988 321 E CA 1.672 58.041 56.400 -0.052 0.000 0.804 321 E CB -0.124 29.550 29.700 -0.043 0.000 0.745 321 E HN 0.567 nan 8.360 nan 0.000 0.458 322 T N 0.925 115.443 114.554 -0.062 0.000 2.770 322 T HA -0.102 4.248 4.350 0.000 0.000 0.263 322 T C 1.795 176.484 174.700 -0.018 0.000 1.039 322 T CA 0.858 62.925 62.100 -0.056 0.000 1.142 322 T CB -0.015 68.793 68.868 -0.100 0.000 0.868 322 T HN 0.070 nan 8.240 nan 0.000 0.435 323 M N 1.232 120.813 119.600 -0.031 0.000 2.159 323 M HA -0.027 4.453 4.480 0.000 0.000 0.263 323 M C 2.299 178.680 176.300 0.134 0.000 1.063 323 M CA 1.392 56.724 55.300 0.055 0.000 1.110 323 M CB -1.044 31.555 32.600 -0.002 0.000 1.374 323 M HN 0.253 nan 8.290 nan 0.000 0.411 324 Q N 0.077 119.903 119.800 0.043 0.000 1.984 324 Q HA -0.046 4.294 4.340 0.000 0.000 0.196 324 Q C 1.873 177.891 176.000 0.029 0.000 0.975 324 Q CA 1.099 56.918 55.803 0.027 0.000 0.827 324 Q CB -0.277 28.458 28.738 -0.006 0.000 0.894 324 Q HN 0.549 nan 8.270 nan 0.000 0.438 325 N N 0.659 119.371 118.700 0.020 0.000 2.135 325 N HA -0.080 4.660 4.740 0.000 0.000 0.186 325 N C 1.352 176.886 175.510 0.041 0.000 1.027 325 N CA 0.922 53.983 53.050 0.019 0.000 0.849 325 N CB -0.018 38.472 38.487 0.006 0.000 1.002 325 N HN 0.074 nan 8.380 nan 0.000 0.425 326 K N -0.571 119.860 120.400 0.051 0.000 2.404 326 K HA 0.128 4.448 4.320 0.000 0.000 0.194 326 K C 0.622 177.320 176.600 0.164 0.000 1.023 326 K CA -0.023 56.303 56.287 0.065 0.000 1.094 326 K CB 0.222 32.723 32.500 0.002 0.000 0.841 326 K HN 0.139 nan 8.250 nan 0.000 0.523 327 F N -0.043 119.882 119.950 -0.042 0.000 2.009 327 F HA 0.246 4.773 4.527 0.000 0.000 0.228 327 F C 1.737 177.509 175.800 -0.048 0.000 1.168 327 F CA -0.454 57.521 58.000 -0.042 0.000 1.286 327 F CB -0.487 38.486 39.000 -0.045 0.000 1.725 327 F HN -0.282 nan 8.300 nan 0.000 0.418 328 I N 0.406 120.907 120.570 -0.115 0.000 2.151 328 I HA -0.316 3.854 4.170 0.000 0.000 0.243 328 I C 1.505 177.526 176.117 -0.160 0.000 1.080 328 I CA 1.991 63.148 61.300 -0.238 0.000 1.339 328 I CB -0.612 37.325 38.000 -0.104 0.000 1.039 328 I HN 0.153 nan 8.210 nan 0.000 0.409 329 S N -0.018 115.642 115.700 -0.067 0.000 2.597 329 S HA 0.078 4.548 4.470 0.000 0.000 0.224 329 S C 0.688 175.275 174.600 -0.021 0.000 0.955 329 S CA -0.210 57.961 58.200 -0.049 0.000 0.933 329 S CB -0.049 63.134 63.200 -0.028 0.000 0.788 329 S HN 0.365 nan 8.310 nan 0.000 0.488 330 S N 2.689 118.389 115.700 -0.000 0.000 2.549 330 S HA 0.137 4.607 4.470 0.000 0.000 0.286 330 S C -1.707 172.925 174.600 0.055 0.000 1.314 330 S CA -1.211 57.035 58.200 0.077 0.000 1.062 330 S CB 0.747 64.031 63.200 0.141 0.000 0.865 330 S HN 0.044 nan 8.310 nan 0.000 0.498 331 P HA -0.021 nan 4.420 nan 0.000 0.222 331 P C 0.502 177.695 177.300 -0.178 0.000 1.147 331 P CA 1.032 64.069 63.100 -0.105 0.000 0.790 331 P CB -0.001 31.584 31.700 -0.191 0.000 0.780 332 F N -1.605 118.323 119.950 -0.037 0.000 2.699 332 F HA 0.049 4.576 4.527 0.000 0.000 0.298 332 F C 1.628 177.399 175.800 -0.048 0.000 1.154 332 F CA 0.989 58.971 58.000 -0.029 0.000 1.457 332 F CB -0.391 38.602 39.000 -0.012 0.000 1.106 332 F HN -0.128 nan 8.300 nan 0.000 0.585 333 L N -1.471 119.776 121.223 0.042 0.000 3.184 333 L HA 0.352 4.692 4.340 0.000 0.000 0.283 333 L C 1.986 178.789 176.870 -0.113 0.000 1.218 333 L CA 0.018 54.814 54.840 -0.073 0.000 1.028 333 L CB -0.151 41.784 42.059 -0.207 0.000 1.400 333 L HN 0.004 nan 8.230 nan 0.000 0.591 334 A N 0.135 122.903 122.820 -0.086 0.000 1.986 334 A HA -0.197 4.124 4.320 0.000 0.000 0.220 334 A C 2.284 179.821 177.584 -0.078 0.000 1.171 334 A CA 2.300 54.285 52.037 -0.087 0.000 0.640 334 A CB -0.285 18.663 19.000 -0.086 0.000 0.811 334 A HN 0.372 nan 8.150 nan 0.000 0.451 335 S N -0.091 115.570 115.700 -0.065 0.000 2.522 335 S HA 0.032 4.502 4.470 0.000 0.000 0.227 335 S C 0.369 174.943 174.600 -0.044 0.000 0.986 335 S CA 0.113 58.285 58.200 -0.046 0.000 0.929 335 S CB -0.057 63.125 63.200 -0.030 0.000 0.769 335 S HN 0.537 nan 8.310 nan 0.000 0.529 336 E N 2.161 122.316 120.200 -0.074 0.000 2.313 336 E HA 0.161 4.511 4.350 0.000 0.000 0.276 336 E C -0.691 175.858 176.600 -0.086 0.000 1.031 336 E CA -0.249 56.105 56.400 -0.078 0.000 0.857 336 E CB 0.847 30.440 29.700 -0.178 0.000 1.040 336 E HN 0.073 nan 8.360 nan 0.000 0.408 337 D N 1.534 121.910 120.400 -0.039 0.000 2.522 337 D HA 0.380 5.020 4.640 0.000 0.000 0.218 337 D C -0.197 176.082 176.300 -0.035 0.000 1.149 337 D CA 0.147 54.126 54.000 -0.035 0.000 0.981 337 D CB -0.261 40.534 40.800 -0.008 0.000 1.041 337 D HN 0.590 nan 8.370 nan 0.000 0.518 338 G N 0.940 109.688 108.800 -0.086 0.000 3.067 338 G HA2 -0.013 3.947 3.960 0.000 0.000 0.686 338 G HA3 -0.013 3.947 3.960 0.000 0.000 0.686 338 G C -1.106 173.698 174.900 -0.160 0.000 1.119 338 G CA -0.609 44.438 45.100 -0.088 0.000 0.790 338 G HN 0.409 nan 8.290 nan 0.000 0.605 339 V N 3.433 123.198 119.914 -0.249 0.000 2.378 339 V HA 0.633 4.753 4.120 0.000 0.000 0.288 339 V C 0.492 176.512 176.094 -0.123 0.000 1.016 339 V CA -0.656 61.373 62.300 -0.451 0.000 0.840 339 V CB 1.508 32.822 31.823 -0.849 0.000 0.994 339 V HN 0.687 nan 8.190 nan 0.000 0.431 340 L N 5.199 126.571 121.223 0.248 0.000 2.294 340 L HA 0.929 5.269 4.340 0.000 0.000 0.283 340 L C 0.498 177.588 176.870 0.367 0.000 1.015 340 L CA -0.075 54.900 54.840 0.225 0.000 0.831 340 L CB 1.543 43.671 42.059 0.116 0.000 1.217 340 L HN 0.794 nan 8.230 nan 0.000 0.420 341 G N 1.419 110.482 108.800 0.438 0.000 2.601 341 G HA2 0.667 4.627 3.960 0.000 0.000 0.291 341 G HA3 0.667 4.627 3.960 0.000 0.000 0.291 341 G C -1.533 173.468 174.900 0.168 0.000 1.456 341 G CA -0.335 44.973 45.100 0.346 0.000 0.804 341 G HN 0.694 nan 8.290 nan 0.000 0.499 342 G N -1.504 107.294 108.800 -0.003 0.000 2.659 342 G HA2 0.910 4.870 3.960 0.000 0.000 0.296 342 G HA3 0.910 4.870 3.960 0.000 0.000 0.296 342 G C -0.945 173.862 174.900 -0.155 0.000 1.369 342 G CA 0.012 45.093 45.100 -0.031 0.000 0.937 342 G HN 1.921 nan 8.290 nan 0.000 0.485 343 V N -1.172 118.682 119.914 -0.099 0.000 3.049 343 V HA 0.869 4.989 4.120 0.000 0.000 0.309 343 V C -0.520 175.593 176.094 0.032 0.000 1.148 343 V CA -1.197 61.047 62.300 -0.094 0.000 0.990 343 V CB 1.537 33.294 31.823 -0.110 0.000 1.039 343 V HN 1.161 nan 8.190 nan 0.000 0.430 344 I N 1.309 121.933 120.570 0.090 0.000 2.569 344 I HA 0.982 5.152 4.170 0.000 0.000 0.296 344 I C -0.957 175.270 176.117 0.184 0.000 1.028 344 I CA -1.017 60.421 61.300 0.230 0.000 1.082 344 I CB 2.079 40.272 38.000 0.323 0.000 1.264 344 I HN 0.491 nan 8.210 nan 0.000 0.429 345 V N 5.776 125.808 119.914 0.197 0.000 3.049 345 V HA 0.582 4.702 4.120 0.000 0.000 0.309 345 V C -0.823 175.384 176.094 0.189 0.000 1.148 345 V CA -0.667 61.719 62.300 0.143 0.000 0.990 345 V CB 2.524 34.378 31.823 0.051 0.000 1.039 345 V HN 0.761 nan 8.190 nan 0.000 0.430 346 L N 3.402 124.725 121.223 0.166 0.000 2.464 346 L HA 0.774 5.115 4.340 0.000 0.000 0.266 346 L C -0.904 176.031 176.870 0.110 0.000 0.965 346 L CA -0.460 54.493 54.840 0.187 0.000 0.833 346 L CB 1.902 44.115 42.059 0.257 0.000 1.296 346 L HN 0.776 nan 8.230 nan 0.000 0.405 347 R N 2.921 123.458 120.500 0.061 0.000 2.514 347 R HA 0.595 4.935 4.340 0.000 0.000 0.296 347 R C -1.468 174.865 176.300 0.055 0.000 1.012 347 R CA -0.289 55.831 56.100 0.033 0.000 0.897 347 R CB 1.922 32.163 30.300 -0.098 0.000 1.184 347 R HN 0.783 nan 8.270 nan 0.000 0.440 348 S N 2.554 118.325 115.700 0.119 0.000 2.536 348 S HA 0.775 5.245 4.470 0.000 0.000 0.298 348 S C -0.031 174.682 174.600 0.188 0.000 1.083 348 S CA -0.690 57.583 58.200 0.123 0.000 0.995 348 S CB 1.486 64.742 63.200 0.094 0.000 1.058 348 S HN 0.814 nan 8.310 nan 0.000 0.488 365 L N 5.906 127.149 121.223 0.033 0.000 2.265 365 L HA 0.643 4.983 4.340 0.000 0.000 0.288 365 L C -1.025 175.850 176.870 0.008 0.000 1.058 365 L CA 0.074 54.925 54.840 0.018 0.000 0.809 365 L CB 1.580 43.656 42.059 0.029 0.000 1.179 365 L HN 0.294 nan 8.230 nan 0.000 0.429 366 V N 5.399 125.287 119.914 -0.044 0.000 2.350 366 V HA 0.414 4.534 4.120 0.000 0.000 0.285 366 V C -0.266 175.770 176.094 -0.097 0.000 1.014 366 V CA -0.670 61.575 62.300 -0.091 0.000 0.831 366 V CB 1.257 32.936 31.823 -0.240 0.000 1.000 366 V HN 0.745 nan 8.190 nan 0.000 0.433 367 E N 5.240 125.399 120.200 -0.068 0.000 2.174 367 E HA 0.584 4.934 4.350 0.000 0.000 0.282 367 E C -1.086 175.484 176.600 -0.049 0.000 0.992 367 E CA -0.404 55.918 56.400 -0.130 0.000 0.803 367 E CB 1.733 31.333 29.700 -0.167 0.000 1.090 367 E HN 0.641 nan 8.360 nan 0.000 0.396 368 F N 1.460 121.298 119.950 -0.187 0.000 2.540 368 F HA 0.737 5.264 4.527 0.000 0.000 0.317 368 F C -1.496 174.235 175.800 -0.115 0.000 1.104 368 F CA -1.248 56.716 58.000 -0.060 0.000 0.913 368 F CB 0.778 39.827 39.000 0.082 0.000 1.170 368 F HN 0.128 nan 8.300 nan 0.000 0.450 369 L N 2.522 123.745 121.223 -0.001 0.000 2.469 369 L HA 0.680 5.020 4.340 0.000 0.000 0.256 369 L C -1.499 175.422 176.870 0.085 0.000 1.006 369 L CA -0.760 53.940 54.840 -0.234 0.000 0.832 369 L CB 1.868 43.741 42.059 -0.310 0.000 1.421 369 L HN 0.916 nan 8.230 nan 0.000 0.410 370 W N -0.244 121.086 121.300 0.049 0.000 3.032 370 W HA 0.916 5.576 4.660 0.000 0.000 0.335 370 W C -0.792 175.749 176.519 0.037 0.000 1.154 370 W CA -1.033 56.357 57.345 0.075 0.000 1.204 370 W CB 1.601 31.155 29.460 0.158 0.000 1.416 370 W HN 0.574 nan 8.180 nan 0.000 0.521 371 S N 1.424 117.258 115.700 0.223 0.000 2.541 371 S HA 0.780 5.250 4.470 0.000 0.000 0.271 371 S C -1.521 173.171 174.600 0.154 0.000 1.133 371 S CA -0.617 57.624 58.200 0.068 0.000 0.876 371 S CB 0.804 63.956 63.200 -0.080 0.000 1.105 371 S HN 1.054 nan 8.310 nan 0.000 0.470 372 H N -1.044 118.062 119.070 0.059 0.000 3.037 372 H HA 0.536 5.092 4.556 0.000 0.000 0.336 372 H C 0.061 175.433 175.328 0.074 0.000 1.323 372 H CA -0.284 55.797 56.048 0.055 0.000 1.159 372 H CB 0.814 30.603 29.762 0.045 0.000 1.882 372 H HN 0.431 nan 8.280 nan 0.000 0.535 373 T N -1.648 113.039 114.554 0.222 0.000 3.044 373 T HA 0.184 4.534 4.350 0.000 0.000 0.260 373 T C 0.548 175.336 174.700 0.147 0.000 1.019 373 T CA 0.391 62.578 62.100 0.147 0.000 0.921 373 T CB -0.537 68.433 68.868 0.170 0.000 1.053 373 T HN 0.875 nan 8.240 nan 0.000 0.533 374 T N 0.053 114.743 114.554 0.227 0.000 2.816 374 T HA 0.368 4.719 4.350 0.000 0.000 0.282 374 T C 1.038 175.829 174.700 0.152 0.000 0.993 374 T CA -0.707 61.451 62.100 0.096 0.000 0.994 374 T CB 1.372 70.244 68.868 0.007 0.000 1.025 374 T HN 0.202 nan 8.240 nan 0.000 0.529 375 E N 0.603 120.807 120.200 0.006 0.000 2.085 375 E HA -0.033 4.318 4.350 0.000 0.000 0.194 375 E C 1.004 177.661 176.600 0.094 0.000 0.994 375 E CA 1.312 57.742 56.400 0.050 0.000 0.801 375 E CB -0.043 29.671 29.700 0.023 0.000 0.743 375 E HN 0.788 nan 8.360 nan 0.000 0.453 376 S N -0.752 114.926 115.700 -0.037 0.000 2.688 376 S HA 0.628 5.098 4.470 0.000 0.000 0.275 376 S C -0.824 173.477 174.600 -0.498 0.000 1.175 376 S CA -1.074 57.008 58.200 -0.197 0.000 0.818 376 S CB 2.354 65.564 63.200 0.017 0.000 1.157 376 S HN 0.123 nan 8.310 nan 0.000 0.482 377 M N 1.237 120.529 119.600 -0.513 0.000 2.323 377 M HA 0.456 4.936 4.480 0.000 0.000 0.278 377 M C -2.090 174.016 176.300 -0.323 0.000 1.069 377 M CA -0.464 54.569 55.300 -0.446 0.000 0.950 377 M CB 1.496 33.742 32.600 -0.590 0.000 1.879 377 M HN 1.056 nan 8.290 nan 0.000 0.491 378 C N 6.037 125.181 119.300 -0.259 0.000 2.369 378 C HA 0.885 5.345 4.460 0.000 0.000 0.358 378 C C -0.225 174.662 174.990 -0.172 0.000 1.274 378 C CA -0.040 58.855 59.018 -0.205 0.000 1.935 378 C CB 0.144 27.807 27.740 -0.128 0.000 2.431 378 C HN 0.720 nan 8.230 nan 0.000 0.545 379 V N 3.980 123.752 119.914 -0.236 0.000 3.074 379 V HA 1.062 5.182 4.120 0.000 0.000 0.314 379 V C -0.056 175.955 176.094 -0.138 0.000 1.117 379 V CA -0.133 62.040 62.300 -0.212 0.000 1.014 379 V CB 1.551 33.061 31.823 -0.521 0.000 1.057 379 V HN 1.216 nan 8.190 nan 0.000 0.438 380 G N 1.228 109.988 108.800 -0.067 0.000 2.731 380 G HA2 0.749 4.709 3.960 0.000 0.000 0.298 380 G HA3 0.749 4.709 3.960 0.000 0.000 0.298 380 G C -1.702 173.179 174.900 -0.032 0.000 1.424 380 G CA -0.509 44.527 45.100 -0.108 0.000 1.029 380 G HN 1.706 nan 8.290 nan 0.000 0.518 381 Y N -0.621 119.583 120.300 -0.161 0.000 2.588 381 Y HA 0.874 5.424 4.550 0.000 0.000 0.343 381 Y C -0.678 175.011 175.900 -0.352 0.000 1.065 381 Y CA -1.903 56.004 58.100 -0.322 0.000 1.038 381 Y CB 2.291 40.590 38.460 -0.268 0.000 1.297 381 Y HN 0.667 nan 8.280 nan 0.000 0.467 382 M N 2.636 121.957 119.600 -0.465 0.000 2.426 382 M HA 0.436 4.916 4.480 0.000 0.000 0.289 382 M C -1.720 174.380 176.300 -0.333 0.000 1.168 382 M CA -0.429 54.692 55.300 -0.299 0.000 0.933 382 M CB 2.383 34.840 32.600 -0.238 0.000 1.750 382 M HN 0.932 nan 8.290 nan 0.000 0.494 383 S N 1.681 117.398 115.700 0.029 0.000 2.617 383 S HA 0.727 5.198 4.470 0.000 0.000 0.283 383 S C 0.789 175.440 174.600 0.084 0.000 1.189 383 S CA 0.233 58.562 58.200 0.214 0.000 1.036 383 S CB 1.725 65.103 63.200 0.298 0.000 1.014 383 S HN 0.793 nan 8.310 nan 0.000 0.522 384 A N 2.672 125.553 122.820 0.102 0.000 2.167 384 A HA 0.087 4.407 4.320 0.000 0.000 0.214 384 A C 1.746 179.368 177.584 0.063 0.000 1.151 384 A CA 0.759 52.834 52.037 0.063 0.000 0.735 384 A CB -0.285 18.763 19.000 0.079 0.000 0.802 384 A HN 0.890 nan 8.150 nan 0.000 0.467 385 Q N -0.732 119.117 119.800 0.082 0.000 2.350 385 Q HA -0.033 4.307 4.340 0.000 0.000 0.225 385 Q C 0.946 176.984 176.000 0.062 0.000 0.878 385 Q CA 0.625 56.469 55.803 0.067 0.000 0.935 385 Q CB 0.251 29.033 28.738 0.073 0.000 1.099 385 Q HN 0.789 nan 8.270 nan 0.000 0.527 386 D N 0.056 120.502 120.400 0.075 0.000 2.271 386 D HA 0.052 4.692 4.640 0.000 0.000 0.206 386 D C 1.018 177.342 176.300 0.040 0.000 0.967 386 D CA 1.028 55.068 54.000 0.068 0.000 0.867 386 D CB -0.138 40.722 40.800 0.101 0.000 0.960 386 D HN 0.133 nan 8.370 nan 0.000 0.509 387 G N 0.910 109.725 108.800 0.025 0.000 2.915 387 G HA2 -0.183 3.777 3.960 0.000 0.000 0.337 387 G HA3 -0.183 3.777 3.960 0.000 0.000 0.337 387 G C -0.357 174.535 174.900 -0.013 0.000 1.477 387 G CA 0.110 45.211 45.100 0.001 0.000 0.916 387 G HN 0.582 nan 8.290 nan 0.000 0.550 388 K N -2.137 118.245 120.400 -0.030 0.000 6.691 388 K HA 0.213 4.533 4.320 0.000 0.000 0.741 388 K C 0.474 177.024 176.600 -0.083 0.000 2.096 388 K CA 1.724 57.984 56.287 -0.045 0.000 1.671 388 K CB -1.134 31.351 32.500 -0.025 0.000 1.891 388 K HN 2.348 nan 8.250 nan 0.000 0.314 389 A N 4.993 127.745 122.820 -0.113 0.000 2.407 389 A HA 0.430 4.750 4.320 0.000 0.000 0.248 389 A C -0.309 177.140 177.584 -0.225 0.000 1.082 389 A CA 0.166 52.095 52.037 -0.180 0.000 0.785 389 A CB 0.416 19.312 19.000 -0.172 0.000 1.020 389 A HN 0.512 nan 8.150 nan 0.000 0.489 390 K N 1.396 121.558 120.400 -0.396 0.000 2.358 390 K HA 0.510 4.830 4.320 0.000 0.000 0.260 390 K C -0.594 175.717 176.600 -0.482 0.000 0.956 390 K CA -0.366 55.634 56.287 -0.478 0.000 0.834 390 K CB 1.850 33.889 32.500 -0.769 0.000 1.102 390 K HN 0.819 nan 8.250 nan 0.000 0.431 391 T N -0.371 114.046 114.554 -0.227 0.000 2.885 391 T HA 0.474 4.824 4.350 0.000 0.000 0.285 391 T C -0.934 173.779 174.700 0.021 0.000 1.019 391 T CA -0.831 61.196 62.100 -0.122 0.000 1.010 391 T CB 1.449 70.270 68.868 -0.080 0.000 1.022 391 T HN 0.738 nan 8.240 nan 0.000 0.466 392 H N 1.083 120.088 119.070 -0.108 0.000 3.038 392 H HA 0.505 5.061 4.556 0.000 0.000 0.362 392 H C -1.649 173.631 175.328 -0.079 0.000 1.167 392 H CA -1.149 54.868 56.048 -0.051 0.000 1.197 392 H CB 1.139 30.908 29.762 0.012 0.000 1.840 392 H HN 0.618 nan 8.280 nan 0.000 0.540 393 I N 4.101 124.324 120.570 -0.577 0.000 2.287 393 I HA 0.157 4.327 4.170 0.000 0.000 0.290 393 I C 0.429 176.119 176.117 -0.711 0.000 1.069 393 I CA -0.021 61.005 61.300 -0.456 0.000 1.237 393 I CB 0.216 38.139 38.000 -0.128 0.000 1.418 393 I HN 0.535 nan 8.210 nan 0.000 0.481 394 S N 7.961 123.354 115.700 -0.511 0.000 2.528 394 S HA 0.443 4.913 4.470 0.000 0.000 0.277 394 S C 0.052 174.724 174.600 0.119 0.000 1.297 394 S CA -0.322 57.870 58.200 -0.015 0.000 1.052 394 S CB 0.527 63.977 63.200 0.415 0.000 0.917 394 S HN 0.528 nan 8.310 nan 0.000 0.492 395 R N 3.350 123.964 120.500 0.191 0.000 2.744 395 R HA 0.432 4.772 4.340 0.000 0.000 0.279 395 R C -0.725 175.681 176.300 0.177 0.000 0.977 395 R CA -0.904 55.283 56.100 0.145 0.000 0.906 395 R CB 1.290 31.552 30.300 -0.064 0.000 1.197 395 R HN 0.590 nan 8.270 nan 0.000 0.463 396 L N 3.057 124.377 121.223 0.161 0.000 2.485 396 L HA 0.149 4.490 4.340 0.000 0.000 0.275 396 L C -1.810 175.078 176.870 0.031 0.000 1.207 396 L CA -1.458 53.416 54.840 0.056 0.000 0.855 396 L CB 0.114 42.201 42.059 0.048 0.000 1.114 396 L HN 0.241 nan 8.230 nan 0.000 0.485 397 P HA 0.080 nan 4.420 nan 0.000 0.269 397 P C -2.462 174.844 177.300 0.011 0.000 1.217 397 P CA -0.758 62.351 63.100 0.015 0.000 0.783 397 P CB -0.145 31.558 31.700 0.005 0.000 0.898 398 P HA 0.137 nan 4.420 nan 0.000 0.268 398 P C 0.880 178.185 177.300 0.008 0.000 1.205 398 P CA 0.930 64.037 63.100 0.010 0.000 0.771 398 P CB 0.226 31.933 31.700 0.012 0.000 0.858 399 G N 1.323 110.128 108.800 0.009 0.000 2.176 399 G HA2 -0.159 3.801 3.960 0.000 0.000 0.253 399 G HA3 -0.159 3.801 3.960 0.000 0.000 0.253 399 G C 0.365 175.267 174.900 0.003 0.000 0.979 399 G CA 0.024 45.127 45.100 0.006 0.000 0.641 399 G HN 0.858 nan 8.290 nan 0.000 0.530 400 A N -0.191 122.630 122.820 0.003 0.000 2.310 400 A HA 0.781 5.101 4.320 0.000 0.000 0.299 400 A C 0.210 177.794 177.584 0.000 0.000 1.147 400 A CA -0.054 51.982 52.037 -0.002 0.000 0.818 400 A CB 1.563 20.559 19.000 -0.007 0.000 1.096 400 A HN 1.080 nan 8.150 nan 0.000 0.495 401 V N 2.111 122.023 119.914 -0.004 0.000 2.427 401 V HA 0.508 4.628 4.120 0.000 0.000 0.286 401 V C 0.928 177.016 176.094 -0.009 0.000 1.034 401 V CA -0.332 61.965 62.300 -0.004 0.000 0.893 401 V CB 1.089 32.907 31.823 -0.007 0.000 0.982 401 V HN 1.150 nan 8.190 nan 0.000 0.452 402 A N 3.880 126.693 122.820 -0.010 0.000 2.511 402 A HA 0.509 4.829 4.320 0.000 0.000 0.242 402 A C 1.551 179.119 177.584 -0.025 0.000 1.069 402 A CA 0.671 52.697 52.037 -0.019 0.000 0.763 402 A CB -0.382 18.583 19.000 -0.059 0.000 1.001 402 A HN 2.169 nan 8.150 nan 0.000 0.498 403 G N 0.839 109.629 108.800 -0.017 0.000 2.212 403 G HA2 -0.257 3.703 3.960 0.000 0.000 0.266 403 G HA3 -0.257 3.703 3.960 0.000 0.000 0.266 403 G C 0.571 175.432 174.900 -0.066 0.000 0.978 403 G CA 0.780 45.856 45.100 -0.040 0.000 0.632 403 G HN 0.831 nan 8.290 nan 0.000 0.537 404 Q N -0.525 119.249 119.800 -0.043 0.000 2.185 404 Q HA 0.273 4.613 4.340 0.000 0.000 0.234 404 Q C 0.919 176.898 176.000 -0.035 0.000 0.819 404 Q CA 1.059 56.834 55.803 -0.047 0.000 0.961 404 Q CB 1.260 29.976 28.738 -0.036 0.000 1.140 404 Q HN 1.007 nan 8.270 nan 0.000 0.492 405 S N -0.847 114.838 115.700 -0.025 0.000 2.685 405 S HA 0.774 5.244 4.470 0.000 0.000 0.282 405 S C -0.450 174.136 174.600 -0.024 0.000 1.159 405 S CA -0.707 57.479 58.200 -0.024 0.000 0.833 405 S CB 2.195 65.381 63.200 -0.023 0.000 1.151 405 S HN -0.099 nan 8.310 nan 0.000 0.485 406 V N 0.408 120.296 119.914 -0.043 0.000 2.735 406 V HA 0.894 5.014 4.120 0.000 0.000 0.310 406 V C -0.053 175.963 176.094 -0.130 0.000 1.061 406 V CA -0.503 61.752 62.300 -0.074 0.000 0.913 406 V CB 1.481 33.269 31.823 -0.058 0.000 1.005 406 V HN 1.323 nan 8.190 nan 0.000 0.428 407 A N 4.399 127.073 122.820 -0.243 0.000 2.365 407 A HA 0.973 5.293 4.320 0.000 0.000 0.318 407 A C -1.008 176.432 177.584 -0.240 0.000 1.091 407 A CA -0.628 51.244 52.037 -0.274 0.000 0.763 407 A CB 1.376 20.074 19.000 -0.503 0.000 1.248 407 A HN 0.995 nan 8.150 nan 0.000 0.442 408 I N 0.827 121.299 120.570 -0.163 0.000 2.722 408 I HA 0.589 4.759 4.170 0.000 0.000 0.292 408 I C -1.314 174.652 176.117 -0.252 0.000 1.267 408 I CA -0.147 61.020 61.300 -0.222 0.000 1.036 408 I CB 1.969 39.788 38.000 -0.302 0.000 1.281 408 I HN 0.877 nan 8.210 nan 0.000 0.423 409 E N 3.868 123.731 120.200 -0.561 0.000 2.458 409 E HA 0.895 5.245 4.350 0.000 0.000 0.278 409 E C -0.822 175.032 176.600 -1.244 0.000 1.004 409 E CA -0.830 55.140 56.400 -0.717 0.000 0.823 409 E CB 2.354 31.763 29.700 -0.485 0.000 1.396 409 E HN 0.941 nan 8.360 nan 0.000 0.463 410 G N -1.008 107.141 108.800 -1.086 0.000 2.333 410 G HA2 0.541 4.501 3.960 0.000 0.000 0.288 410 G HA3 0.541 4.501 3.960 0.000 0.000 0.288 410 G C -1.006 173.295 174.900 -0.997 0.000 1.286 410 G CA -0.083 44.303 45.100 -1.189 0.000 0.865 410 G HN 0.821 nan 8.290 nan 0.000 0.506 411 G N -2.155 105.741 108.800 -1.505 0.000 2.489 411 G HA2 0.808 4.768 3.960 0.000 0.000 0.305 411 G HA3 0.808 4.768 3.960 0.000 0.000 0.305 411 G C -1.142 173.170 174.900 -0.980 0.000 1.311 411 G CA 0.737 45.203 45.100 -1.057 0.000 0.813 411 G HN 2.050 nan 8.290 nan 0.000 0.480 412 V N -2.956 116.756 119.914 -0.337 0.000 2.680 412 V HA 0.817 4.937 4.120 0.000 0.000 0.309 412 V C -0.299 175.841 176.094 0.075 0.000 1.052 412 V CA -1.082 61.145 62.300 -0.122 0.000 0.908 412 V CB 0.924 32.680 31.823 -0.111 0.000 1.001 412 V HN 1.374 nan 8.190 nan 0.000 0.431 413 C N 5.109 124.421 119.300 0.020 0.000 2.498 413 C HA 0.804 5.264 4.460 0.000 0.000 0.316 413 C C -0.192 174.776 174.990 -0.036 0.000 1.209 413 C CA -0.485 58.519 59.018 -0.024 0.000 1.518 413 C CB 1.549 29.126 27.740 -0.271 0.000 2.147 413 C HN 1.244 nan 8.230 nan 0.000 0.483 414 R N 4.125 124.633 120.500 0.013 0.000 2.393 414 R HA 0.807 5.147 4.340 0.000 0.000 0.310 414 R C -1.617 174.709 176.300 0.042 0.000 0.968 414 R CA -0.457 55.656 56.100 0.022 0.000 0.867 414 R CB 0.851 31.168 30.300 0.028 0.000 1.124 414 R HN 0.692 nan 8.270 nan 0.000 0.450 415 L N 2.583 123.834 121.223 0.046 0.000 2.333 415 L HA 0.578 4.918 4.340 0.000 0.000 0.269 415 L C -0.266 176.639 176.870 0.058 0.000 1.010 415 L CA -0.359 54.521 54.840 0.067 0.000 0.818 415 L CB 2.043 44.154 42.059 0.086 0.000 1.306 415 L HN 0.771 nan 8.230 nan 0.000 0.430 416 E N 0.000 120.236 120.200 0.059 0.000 2.725 416 E HA 0.000 4.350 4.350 0.000 0.000 0.291 416 E CA 0.000 56.427 56.400 0.046 0.000 0.976 416 E CB 0.000 29.721 29.700 0.035 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440