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_A DATA FIRST_RESID 41 DATA SEQUENCE GGFVLVHAGA GYHSESKAKE YKHVCKRACQ KAIEKLQAGA LATDAVTAAL DATA SEQUENCE VELEDSPFTN AGMGSNLNLL GEIECDASIM DGKSLNFGAV GALSGIKNPV DATA SEQUENCE SVANRLLCEG QKGXXXXGRI PPCFLVGEGA YRWAVDHGIP SCXXXXXXXX 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 0.000 175.003 174.900 0.171 0.000 0.946 41 G CA 0.000 45.182 45.100 0.136 0.000 0.502 42 G N -0.151 108.743 108.800 0.155 0.000 2.352 42 G HA2 0.571 4.531 3.960 0.000 0.000 0.305 42 G HA3 0.571 4.531 3.960 0.000 0.000 0.305 42 G C -1.859 173.164 174.900 0.205 0.000 1.537 42 G CA -0.518 44.676 45.100 0.157 0.000 0.959 42 G HN 1.519 nan 8.290 nan 0.000 0.668 43 F N 0.641 120.604 119.950 0.023 0.000 2.601 43 F HA 0.830 5.357 4.527 0.000 0.000 0.309 43 F C -1.057 174.733 175.800 -0.017 0.000 1.089 43 F CA -0.939 57.059 58.000 -0.004 0.000 0.940 43 F CB 2.338 41.331 39.000 -0.010 0.000 1.273 43 F HN 0.816 nan 8.300 nan 0.000 0.450 44 V N 6.562 125.810 119.914 -1.109 0.000 2.971 44 V HA 0.816 4.936 4.120 0.000 0.000 0.309 44 V C -2.321 173.189 176.094 -0.973 0.000 1.130 44 V CA -0.662 61.188 62.300 -0.751 0.000 0.964 44 V CB 2.040 33.647 31.823 -0.360 0.000 1.029 44 V HN 0.886 nan 8.190 nan 0.000 0.427 45 L N 7.207 128.172 121.223 -0.430 0.000 2.410 45 L HA 0.932 5.272 4.340 0.000 0.000 0.270 45 L C -0.842 175.994 176.870 -0.056 0.000 0.983 45 L CA -0.188 54.552 54.840 -0.166 0.000 0.822 45 L CB 1.945 44.066 42.059 0.102 0.000 1.285 45 L HN 0.846 nan 8.230 nan 0.000 0.409 46 V N 1.331 121.220 119.914 -0.041 0.000 3.141 46 V HA 0.890 5.010 4.120 0.000 0.000 0.312 46 V C -1.326 174.765 176.094 -0.005 0.000 1.157 46 V CA -0.358 61.903 62.300 -0.066 0.000 1.041 46 V CB 1.916 33.665 31.823 -0.125 0.000 1.071 46 V HN 1.189 nan 8.190 nan 0.000 0.441 47 H N 0.640 119.680 119.070 -0.050 0.000 2.930 47 H HA 0.885 5.441 4.556 0.000 0.000 0.371 47 H C -0.249 175.033 175.328 -0.077 0.000 1.169 47 H CA -0.306 55.694 56.048 -0.079 0.000 1.157 47 H CB 1.912 31.637 29.762 -0.061 0.000 1.789 47 H HN 0.969 nan 8.280 nan 0.000 0.547 48 A N 2.086 124.935 122.820 0.049 0.000 2.500 48 A HA 0.693 5.014 4.320 0.000 0.000 0.267 48 A C 0.878 178.450 177.584 -0.019 0.000 1.290 48 A CA 0.198 52.230 52.037 -0.008 0.000 0.928 48 A CB -0.977 18.025 19.000 0.003 0.000 1.066 48 A HN 1.706 nan 8.150 nan 0.000 0.516 49 G N -1.827 107.090 108.800 0.195 0.000 2.525 49 G HA2 0.520 4.480 3.960 0.000 0.000 0.685 49 G HA3 0.520 4.480 3.960 0.000 0.000 0.685 49 G C -0.600 174.198 174.900 -0.169 0.000 1.285 49 G CA -0.366 44.738 45.100 0.006 0.000 0.849 49 G HN 1.552 nan 8.290 nan 0.000 0.653 50 A N 0.347 123.063 122.820 -0.173 0.000 2.304 50 A HA 1.155 5.475 4.320 0.000 0.000 0.314 50 A C 0.738 178.241 177.584 -0.136 0.000 1.187 50 A CA 0.660 52.589 52.037 -0.181 0.000 0.810 50 A CB 1.408 20.322 19.000 -0.143 0.000 1.183 50 A HN 2.725 nan 8.150 nan 0.000 0.487 51 G N 0.451 109.176 108.800 -0.125 0.000 2.435 51 G HA2 0.395 4.356 3.960 0.000 0.000 0.228 51 G HA3 0.395 4.356 3.960 0.000 0.000 0.228 51 G C -0.967 173.933 174.900 0.001 0.000 1.198 51 G CA -0.678 44.340 45.100 -0.136 0.000 0.948 51 G HN 0.584 nan 8.290 nan 0.000 0.487 52 Y N 0.764 121.079 120.300 0.026 0.000 2.578 52 Y HA 0.326 4.876 4.550 0.000 0.000 0.339 52 Y C 1.080 177.023 175.900 0.072 0.000 1.231 52 Y CA -0.021 58.115 58.100 0.059 0.000 1.461 52 Y CB 0.542 39.035 38.460 0.055 0.000 1.323 52 Y HN 0.638 nan 8.280 nan 0.000 0.590 53 H N 1.258 120.442 119.070 0.191 0.000 2.511 53 H HA 0.274 4.830 4.556 0.000 0.000 0.346 53 H C -0.889 174.512 175.328 0.122 0.000 1.128 53 H CA -0.360 55.753 56.048 0.109 0.000 1.342 53 H CB 1.313 31.120 29.762 0.075 0.000 1.470 53 H HN 0.451 nan 8.280 nan 0.000 0.546 54 S N 2.849 118.188 115.700 -0.602 0.000 2.774 54 S HA 0.109 4.579 4.470 0.000 0.000 0.297 54 S C 0.528 174.820 174.600 -0.513 0.000 1.143 54 S CA -0.534 57.464 58.200 -0.337 0.000 1.090 54 S CB 0.190 63.380 63.200 -0.017 0.000 1.019 54 S HN 0.881 nan 8.310 nan 0.000 0.482 55 E N 2.852 122.855 120.200 -0.328 0.000 2.516 55 E HA -0.045 4.305 4.350 0.000 0.000 0.199 55 E C 1.146 177.698 176.600 -0.079 0.000 1.069 55 E CA 1.076 57.413 56.400 -0.105 0.000 0.876 55 E CB -0.002 29.736 29.700 0.064 0.000 0.843 55 E HN 0.580 nan 8.360 nan 0.000 0.530 56 S N 0.595 116.231 115.700 -0.107 0.000 2.545 56 S HA 0.126 4.596 4.470 0.000 0.000 0.232 56 S C 1.731 176.223 174.600 -0.181 0.000 1.070 56 S CA -0.317 57.822 58.200 -0.101 0.000 0.923 56 S CB 0.075 63.237 63.200 -0.063 0.000 0.806 56 S HN 0.094 nan 8.310 nan 0.000 0.506 57 K N 1.422 121.690 120.400 -0.219 0.000 2.393 57 K HA 0.428 4.748 4.320 0.000 0.000 0.193 57 K C 2.063 178.378 176.600 -0.475 0.000 1.026 57 K CA 0.490 56.500 56.287 -0.462 0.000 1.064 57 K CB -0.054 32.173 32.500 -0.455 0.000 0.833 57 K HN 0.432 nan 8.250 nan 0.000 0.521 58 A N 1.968 124.691 122.820 -0.162 0.000 1.940 58 A HA -0.247 4.074 4.320 0.000 0.000 0.219 58 A C 2.074 179.619 177.584 -0.065 0.000 1.176 58 A CA 1.759 53.801 52.037 0.007 0.000 0.631 58 A CB -0.252 18.754 19.000 0.010 0.000 0.814 58 A HN 0.090 nan 8.150 nan 0.000 0.446 59 K N -0.131 120.178 120.400 -0.153 0.000 2.057 59 K HA -0.124 4.196 4.320 0.000 0.000 0.207 59 K C 1.899 178.381 176.600 -0.198 0.000 1.049 59 K CA 1.616 57.819 56.287 -0.141 0.000 0.931 59 K CB -0.116 32.292 32.500 -0.154 0.000 0.714 59 K HN 0.435 nan 8.250 nan 0.000 0.440 60 E N -0.580 119.361 120.200 -0.431 0.000 2.072 60 E HA -0.166 4.184 4.350 0.000 0.000 0.191 60 E C 2.092 178.502 176.600 -0.317 0.000 0.985 60 E CA 1.188 57.248 56.400 -0.567 0.000 0.801 60 E CB -0.390 28.469 29.700 -1.401 0.000 0.750 60 E HN 0.386 nan 8.360 nan 0.000 0.452 61 Y N 1.407 121.603 120.300 -0.174 0.000 2.200 61 Y HA -0.087 4.463 4.550 0.000 0.000 0.290 61 Y C 2.322 178.179 175.900 -0.071 0.000 1.137 61 Y CA 0.871 58.918 58.100 -0.089 0.000 1.163 61 Y CB -0.339 38.072 38.460 -0.082 0.000 0.988 61 Y HN -0.024 nan 8.280 nan 0.000 0.518 62 K N -1.021 119.428 120.400 0.082 0.000 2.148 62 K HA -0.216 4.104 4.320 0.000 0.000 0.204 62 K C 1.914 178.522 176.600 0.013 0.000 1.050 62 K CA 1.561 57.865 56.287 0.028 0.000 0.942 62 K CB -0.346 32.164 32.500 0.017 0.000 0.724 62 K HN 0.377 nan 8.250 nan 0.000 0.446 63 H N 0.672 119.705 119.070 -0.060 0.000 2.357 63 H HA -0.055 4.501 4.556 0.000 0.000 0.301 63 H C 1.868 177.172 175.328 -0.039 0.000 1.082 63 H CA 1.359 57.372 56.048 -0.059 0.000 1.342 63 H CB -0.221 29.494 29.762 -0.077 0.000 1.389 63 H HN -0.061 nan 8.280 nan 0.000 0.511 64 V N -0.515 119.343 119.914 -0.094 0.000 2.427 64 V HA -0.240 3.880 4.120 0.000 0.000 0.248 64 V C 2.387 178.402 176.094 -0.132 0.000 1.051 64 V CA 1.976 64.208 62.300 -0.114 0.000 1.048 64 V CB -0.879 30.962 31.823 0.031 0.000 0.666 64 V HN 0.745 nan 8.190 nan 0.000 0.456 65 C N -0.055 119.191 119.300 -0.091 0.000 2.429 65 C HA -0.117 4.343 4.460 0.000 0.000 0.277 65 C C 2.668 177.568 174.990 -0.149 0.000 1.262 65 C CA 1.597 60.553 59.018 -0.104 0.000 1.733 65 C CB -1.009 26.683 27.740 -0.080 0.000 2.010 65 C HN 0.634 nan 8.230 nan 0.000 0.483 66 K N 0.782 121.075 120.400 -0.178 0.000 2.026 66 K HA -0.146 4.174 4.320 0.000 0.000 0.208 66 K C 2.251 178.724 176.600 -0.212 0.000 1.048 66 K CA 1.422 57.594 56.287 -0.191 0.000 0.929 66 K CB -0.243 32.148 32.500 -0.181 0.000 0.713 66 K HN 0.489 nan 8.250 nan 0.000 0.439 67 R N -0.058 120.265 120.500 -0.294 0.000 2.075 67 R HA -0.073 4.267 4.340 0.000 0.000 0.232 67 R C 2.438 178.648 176.300 -0.151 0.000 1.126 67 R CA 1.154 57.113 56.100 -0.235 0.000 0.963 67 R CB -0.343 29.790 30.300 -0.279 0.000 0.858 67 R HN 0.234 nan 8.270 nan 0.000 0.435 68 A N 0.746 123.479 122.820 -0.144 0.000 1.902 68 A HA -0.179 4.141 4.320 0.000 0.000 0.217 68 A C 2.385 179.898 177.584 -0.119 0.000 1.181 68 A CA 1.408 53.376 52.037 -0.114 0.000 0.623 68 A CB -0.796 18.138 19.000 -0.110 0.000 0.818 68 A HN 0.436 nan 8.150 nan 0.000 0.443 69 C N -1.435 117.782 119.300 -0.138 0.000 2.429 69 C HA -0.084 4.376 4.460 0.000 0.000 0.277 69 C C 2.833 177.750 174.990 -0.121 0.000 1.262 69 C CA 1.368 60.296 59.018 -0.150 0.000 1.733 69 C CB -1.061 26.574 27.740 -0.176 0.000 2.010 69 C HN 0.768 nan 8.230 nan 0.000 0.483 70 Q N 1.469 121.204 119.800 -0.110 0.000 2.061 70 Q HA -0.180 4.161 4.340 0.000 0.000 0.204 70 Q C 2.225 178.185 176.000 -0.066 0.000 0.984 70 Q CA 1.879 57.633 55.803 -0.082 0.000 0.846 70 Q CB -0.151 28.540 28.738 -0.079 0.000 0.902 70 Q HN 0.462 nan 8.270 nan 0.000 0.421 71 K N 0.007 120.366 120.400 -0.069 0.000 2.032 71 K HA -0.096 4.224 4.320 0.000 0.000 0.209 71 K C 2.040 178.610 176.600 -0.050 0.000 1.048 71 K CA 1.366 57.621 56.287 -0.053 0.000 0.927 71 K CB -0.875 31.593 32.500 -0.053 0.000 0.712 71 K HN 0.333 nan 8.250 nan 0.000 0.441 72 A N 1.845 124.626 122.820 -0.065 0.000 1.877 72 A HA -0.145 4.176 4.320 0.000 0.000 0.216 72 A C 2.218 179.774 177.584 -0.047 0.000 1.186 72 A CA 1.323 53.323 52.037 -0.061 0.000 0.620 72 A CB -0.433 18.513 19.000 -0.089 0.000 0.822 72 A HN 0.118 nan 8.150 nan 0.000 0.443 73 I N 0.101 120.637 120.570 -0.056 0.000 2.226 73 I HA -0.207 3.964 4.170 0.000 0.000 0.245 73 I C 2.311 178.420 176.117 -0.014 0.000 1.100 73 I CA 1.569 62.849 61.300 -0.033 0.000 1.374 73 I CB -1.645 36.331 38.000 -0.040 0.000 1.057 73 I HN 0.470 nan 8.210 nan 0.000 0.413 74 E N 0.481 120.669 120.200 -0.021 0.000 2.118 74 E HA -0.216 4.134 4.350 0.000 0.000 0.195 74 E C 2.145 178.743 176.600 -0.003 0.000 0.992 74 E CA 0.945 57.338 56.400 -0.011 0.000 0.804 74 E CB 0.059 29.749 29.700 -0.017 0.000 0.741 74 E HN 0.290 nan 8.360 nan 0.000 0.458 75 K N 0.544 120.940 120.400 -0.006 0.000 2.057 75 K HA -0.093 4.228 4.320 0.000 0.000 0.206 75 K C 2.197 178.808 176.600 0.018 0.000 1.050 75 K CA 0.794 57.083 56.287 0.002 0.000 0.935 75 K CB -0.338 32.160 32.500 -0.005 0.000 0.715 75 K HN 0.207 nan 8.250 nan 0.000 0.439 76 L N 0.991 122.228 121.223 0.023 0.000 2.017 76 L HA -0.213 4.128 4.340 0.000 0.000 0.208 76 L C 2.456 179.365 176.870 0.066 0.000 1.073 76 L CA 1.351 56.225 54.840 0.056 0.000 0.745 76 L CB -0.460 41.635 42.059 0.061 0.000 0.894 76 L HN 0.241 nan 8.230 nan 0.000 0.432 77 Q N -0.329 119.493 119.800 0.037 0.000 2.364 77 Q HA -0.109 4.231 4.340 0.000 0.000 0.207 77 Q C 2.063 178.072 176.000 0.015 0.000 0.970 77 Q CA 1.136 56.952 55.803 0.021 0.000 0.888 77 Q CB -0.127 28.617 28.738 0.010 0.000 0.951 77 Q HN 0.535 nan 8.270 nan 0.000 0.469 78 A N 0.050 122.882 122.820 0.019 0.000 2.251 78 A HA 0.302 4.622 4.320 0.000 0.000 0.209 78 A C 1.449 179.049 177.584 0.027 0.000 1.187 78 A CA 0.667 52.714 52.037 0.016 0.000 0.823 78 A CB -0.196 18.811 19.000 0.012 0.000 0.846 78 A HN 0.417 nan 8.150 nan 0.000 0.486 79 G N -1.696 107.133 108.800 0.048 0.000 2.137 79 G HA2 0.084 4.044 3.960 0.000 0.000 0.237 79 G HA3 0.084 4.044 3.960 0.000 0.000 0.237 79 G C 0.436 175.378 174.900 0.070 0.000 1.002 79 G CA 0.409 45.556 45.100 0.078 0.000 0.702 79 G HN 1.504 nan 8.290 nan 0.000 0.515 80 A N -0.590 122.261 122.820 0.050 0.000 2.313 80 A HA 0.778 5.099 4.320 0.000 0.000 0.261 80 A C 0.930 178.531 177.584 0.028 0.000 1.090 80 A CA -0.246 51.810 52.037 0.032 0.000 0.807 80 A CB 0.420 19.431 19.000 0.019 0.000 1.055 80 A HN 0.906 nan 8.150 nan 0.000 0.492 81 L N 0.431 121.663 121.223 0.014 0.000 2.452 81 L HA 0.229 4.570 4.340 0.000 0.000 0.267 81 L C 1.880 178.748 176.870 -0.003 0.000 1.188 81 L CA 0.096 54.936 54.840 0.001 0.000 0.821 81 L CB 0.384 42.443 42.059 -0.001 0.000 1.102 81 L HN 0.900 nan 8.230 nan 0.000 0.470 82 A N 1.083 123.896 122.820 -0.012 0.000 1.940 82 A HA -0.192 4.128 4.320 0.000 0.000 0.219 82 A C 2.215 179.792 177.584 -0.011 0.000 1.176 82 A CA 2.212 54.243 52.037 -0.009 0.000 0.631 82 A CB -1.015 17.980 19.000 -0.010 0.000 0.814 82 A HN 0.952 nan 8.150 nan 0.000 0.446 83 T N -1.986 112.560 114.554 -0.014 0.000 2.788 83 T HA -0.159 4.191 4.350 0.000 0.000 0.268 83 T C 1.384 176.074 174.700 -0.017 0.000 1.044 83 T CA 1.468 63.557 62.100 -0.018 0.000 1.139 83 T CB -0.456 68.400 68.868 -0.020 0.000 0.867 83 T HN 0.439 nan 8.240 nan 0.000 0.454 84 D N 1.796 122.189 120.400 -0.011 0.000 2.149 84 D HA 0.079 4.719 4.640 0.000 0.000 0.201 84 D C 2.465 178.758 176.300 -0.013 0.000 0.972 84 D CA 1.277 55.272 54.000 -0.009 0.000 0.835 84 D CB -0.338 40.461 40.800 -0.001 0.000 0.966 84 D HN 0.570 nan 8.370 nan 0.000 0.476 85 A N 0.777 123.589 122.820 -0.013 0.000 1.929 85 A HA -0.085 4.236 4.320 0.000 0.000 0.216 85 A C 2.373 179.938 177.584 -0.032 0.000 1.176 85 A CA 0.789 52.815 52.037 -0.019 0.000 0.628 85 A CB -0.635 18.357 19.000 -0.013 0.000 0.816 85 A HN 0.164 nan 8.150 nan 0.000 0.444 86 V N -0.400 119.496 119.914 -0.030 0.000 2.548 86 V HA -0.150 3.970 4.120 0.000 0.000 0.249 86 V C 2.540 178.609 176.094 -0.042 0.000 1.055 86 V CA 2.721 64.998 62.300 -0.039 0.000 1.065 86 V CB -0.680 31.126 31.823 -0.028 0.000 0.681 86 V HN 0.611 nan 8.190 nan 0.000 0.462 87 T N 0.515 115.049 114.554 -0.034 0.000 2.746 87 T HA -0.127 4.223 4.350 0.000 0.000 0.267 87 T C 1.992 176.673 174.700 -0.032 0.000 1.039 87 T CA 1.617 63.698 62.100 -0.032 0.000 1.142 87 T CB -0.476 68.378 68.868 -0.023 0.000 0.866 87 T HN 0.635 nan 8.240 nan 0.000 0.444 88 A N 1.427 124.229 122.820 -0.030 0.000 1.933 88 A HA 0.116 4.436 4.320 0.000 0.000 0.218 88 A C 2.632 180.190 177.584 -0.042 0.000 1.175 88 A CA 1.893 53.912 52.037 -0.031 0.000 0.628 88 A CB -1.096 17.887 19.000 -0.028 0.000 0.814 88 A HN 0.509 nan 8.150 nan 0.000 0.444 89 A N -0.324 122.464 122.820 -0.054 0.000 1.877 89 A HA -0.063 4.257 4.320 0.000 0.000 0.216 89 A C 2.067 179.609 177.584 -0.070 0.000 1.186 89 A CA 1.616 53.610 52.037 -0.071 0.000 0.620 89 A CB -0.533 18.415 19.000 -0.086 0.000 0.822 89 A HN 0.395 nan 8.150 nan 0.000 0.443 90 L N -0.204 120.980 121.223 -0.064 0.000 2.083 90 L HA -0.135 4.206 4.340 0.000 0.000 0.209 90 L C 2.657 179.503 176.870 -0.041 0.000 1.083 90 L CA 1.417 56.220 54.840 -0.062 0.000 0.752 90 L CB -1.280 40.745 42.059 -0.056 0.000 0.899 90 L HN 0.260 nan 8.230 nan 0.000 0.433 91 V N -0.026 119.869 119.914 -0.031 0.000 2.287 91 V HA -0.280 3.840 4.120 0.000 0.000 0.248 91 V C 2.625 178.709 176.094 -0.016 0.000 1.053 91 V CA 1.862 64.151 62.300 -0.018 0.000 1.027 91 V CB -0.397 31.418 31.823 -0.014 0.000 0.646 91 V HN 0.374 nan 8.190 nan 0.000 0.447 92 E N 0.304 120.488 120.200 -0.027 0.000 2.051 92 E HA -0.192 4.158 4.350 0.000 0.000 0.192 92 E C 2.024 178.613 176.600 -0.017 0.000 0.991 92 E CA 1.526 57.911 56.400 -0.026 0.000 0.799 92 E CB -0.408 29.264 29.700 -0.047 0.000 0.748 92 E HN 0.556 nan 8.360 nan 0.000 0.449 93 L N 0.311 121.516 121.223 -0.030 0.000 2.046 93 L HA -0.163 4.177 4.340 0.000 0.000 0.208 93 L C 2.482 179.357 176.870 0.009 0.000 1.077 93 L CA 1.628 56.457 54.840 -0.018 0.000 0.747 93 L CB -0.405 41.618 42.059 -0.060 0.000 0.896 93 L HN 0.189 nan 8.230 nan 0.000 0.432 94 E N -0.012 120.187 120.200 -0.002 0.000 2.051 94 E HA -0.236 4.115 4.350 0.000 0.000 0.192 94 E C 1.710 178.322 176.600 0.020 0.000 0.991 94 E CA 1.391 57.797 56.400 0.011 0.000 0.799 94 E CB -0.123 29.580 29.700 0.004 0.000 0.748 94 E HN 0.440 nan 8.360 nan 0.000 0.449 95 D N 0.674 121.084 120.400 0.017 0.000 2.265 95 D HA -0.087 4.554 4.640 0.000 0.000 0.208 95 D C 0.775 177.093 176.300 0.031 0.000 0.977 95 D CA 0.560 54.571 54.000 0.019 0.000 0.871 95 D CB -0.247 40.562 40.800 0.015 0.000 0.925 95 D HN -0.064 nan 8.370 nan 0.000 0.485 96 S N 1.222 116.957 115.700 0.057 0.000 2.498 96 S HA 0.067 4.537 4.470 0.000 0.000 0.281 96 S C -1.512 173.123 174.600 0.058 0.000 1.265 96 S CA -1.294 56.968 58.200 0.102 0.000 1.071 96 S CB 1.101 64.404 63.200 0.172 0.000 0.894 96 S HN -0.038 nan 8.310 nan 0.000 0.491 97 P HA -0.032 nan 4.420 nan 0.000 0.234 97 P C 0.570 177.706 177.300 -0.273 0.000 1.167 97 P CA 0.788 63.774 63.100 -0.190 0.000 0.763 97 P CB -0.077 31.438 31.700 -0.308 0.000 0.835 98 F N 0.509 120.464 119.950 0.007 0.000 2.754 98 F HA 0.059 4.586 4.527 0.000 0.000 0.297 98 F C 1.608 177.509 175.800 0.169 0.000 1.122 98 F CA 0.513 58.519 58.000 0.009 0.000 1.400 98 F CB -0.659 38.244 39.000 -0.161 0.000 1.117 98 F HN -0.119 nan 8.300 nan 0.000 0.587 99 T N -2.385 112.337 114.554 0.280 0.000 2.907 99 T HA 0.156 4.506 4.350 0.000 0.000 0.284 99 T C 0.163 174.940 174.700 0.128 0.000 1.004 99 T CA -0.857 61.384 62.100 0.235 0.000 1.063 99 T CB 1.278 70.246 68.868 0.166 0.000 0.992 99 T HN 0.208 nan 8.240 nan 0.000 0.483 100 N N 1.765 120.527 118.700 0.103 0.000 3.178 100 N HA 0.412 5.153 4.740 0.000 0.000 0.300 100 N C -0.615 174.922 175.510 0.045 0.000 1.242 100 N CA -0.469 52.618 53.050 0.061 0.000 1.192 100 N CB -0.470 38.044 38.487 0.046 0.000 1.463 100 N HN 0.871 nan 8.380 nan 0.000 0.539 101 A N 0.857 123.702 122.820 0.041 0.000 2.594 101 A HA 0.587 4.907 4.320 0.000 0.000 0.296 101 A C 0.518 178.117 177.584 0.025 0.000 1.056 101 A CA -0.144 51.911 52.037 0.029 0.000 0.693 101 A CB 0.737 19.750 19.000 0.021 0.000 1.278 101 A HN 0.628 nan 8.150 nan 0.000 0.408 102 G N 1.211 110.025 108.800 0.022 0.000 2.634 102 G HA2 -0.202 3.758 3.960 0.000 0.000 0.309 102 G HA3 -0.202 3.758 3.960 0.000 0.000 0.309 102 G C 0.560 175.469 174.900 0.016 0.000 1.265 102 G CA 0.750 45.862 45.100 0.020 0.000 0.998 102 G HN 1.414 nan 8.290 nan 0.000 0.551 103 M N 1.878 121.484 119.600 0.010 0.000 2.238 103 M HA 0.375 4.855 4.480 0.000 0.000 0.350 103 M C 1.489 177.782 176.300 -0.011 0.000 1.321 103 M CA 1.559 56.858 55.300 -0.002 0.000 1.097 103 M CB 0.488 33.084 32.600 -0.007 0.000 1.713 103 M HN 2.205 nan 8.290 nan 0.000 0.455 104 G N 2.016 110.803 108.800 -0.022 0.000 2.157 104 G HA2 -0.198 3.762 3.960 0.000 0.000 0.239 104 G HA3 -0.198 3.762 3.960 0.000 0.000 0.239 104 G C 0.135 175.031 174.900 -0.006 0.000 0.982 104 G CA -0.010 45.070 45.100 -0.034 0.000 0.650 104 G HN 0.648 nan 8.290 nan 0.000 0.527 105 S N 0.939 116.642 115.700 0.005 0.000 2.573 105 S HA 0.309 4.779 4.470 0.000 0.000 0.277 105 S C 0.724 175.331 174.600 0.011 0.000 1.346 105 S CA -0.401 57.808 58.200 0.015 0.000 1.034 105 S CB 0.393 63.603 63.200 0.017 0.000 0.879 105 S HN 0.444 nan 8.310 nan 0.000 0.528 106 N N 1.680 120.390 118.700 0.017 0.000 2.454 106 N HA 0.077 4.818 4.740 0.000 0.000 0.260 106 N C -0.579 174.936 175.510 0.008 0.000 1.218 106 N CA -0.063 52.995 53.050 0.014 0.000 0.904 106 N CB -0.070 38.428 38.487 0.018 0.000 1.065 106 N HN 0.284 nan 8.380 nan 0.000 0.462 107 L N 2.562 123.787 121.223 0.003 0.000 2.439 107 L HA 0.093 4.433 4.340 0.000 0.000 0.269 107 L C 1.247 178.116 176.870 -0.002 0.000 1.179 107 L CA -0.250 54.589 54.840 -0.003 0.000 0.828 107 L CB 0.016 42.071 42.059 -0.008 0.000 1.106 107 L HN 0.597 nan 8.230 nan 0.000 0.467 108 N N 1.595 120.290 118.700 -0.008 0.000 2.374 108 N HA 0.058 4.798 4.740 0.000 0.000 0.284 108 N C 0.761 176.255 175.510 -0.026 0.000 1.280 108 N CA -0.500 52.543 53.050 -0.012 0.000 0.963 108 N CB -0.089 38.389 38.487 -0.016 0.000 1.141 108 N HN 0.431 nan 8.380 nan 0.000 0.565 109 L N -1.142 120.056 121.223 -0.043 0.000 2.261 109 L HA 0.102 4.442 4.340 0.000 0.000 0.216 109 L C 1.358 178.188 176.870 -0.067 0.000 1.114 109 L CA 1.463 56.269 54.840 -0.057 0.000 0.777 109 L CB -0.532 41.470 42.059 -0.094 0.000 0.910 109 L HN 0.591 nan 8.230 nan 0.000 0.440 110 L N -1.172 120.007 121.223 -0.073 0.000 2.700 110 L HA 0.326 4.666 4.340 0.000 0.000 0.234 110 L C 1.291 178.135 176.870 -0.043 0.000 1.156 110 L CA 0.360 55.162 54.840 -0.063 0.000 0.946 110 L CB -0.457 41.557 42.059 -0.075 0.000 1.216 110 L HN 0.377 nan 8.230 nan 0.000 0.493 111 G N 0.399 109.178 108.800 -0.034 0.000 2.221 111 G HA2 -0.216 3.744 3.960 0.000 0.000 0.265 111 G HA3 -0.216 3.744 3.960 0.000 0.000 0.265 111 G C 0.014 174.898 174.900 -0.026 0.000 1.041 111 G CA 0.092 45.177 45.100 -0.025 0.000 0.807 111 G HN 0.338 nan 8.290 nan 0.000 0.502 112 E N -0.809 119.375 120.200 -0.028 0.000 2.263 112 E HA 0.616 4.966 4.350 0.000 0.000 0.264 112 E C 0.367 176.957 176.600 -0.017 0.000 0.923 112 E CA -0.970 55.414 56.400 -0.026 0.000 0.802 112 E CB 1.664 31.344 29.700 -0.034 0.000 1.228 112 E HN 0.263 nan 8.360 nan 0.000 0.417 113 I N 1.383 121.945 120.570 -0.013 0.000 2.331 113 I HA 0.195 4.365 4.170 0.000 0.000 0.292 113 I C 0.145 176.264 176.117 0.005 0.000 0.998 113 I CA -0.096 61.203 61.300 -0.002 0.000 1.267 113 I CB 0.813 38.813 38.000 0.001 0.000 1.386 113 I HN 0.219 nan 8.210 nan 0.000 0.476 114 E N 5.401 125.610 120.200 0.015 0.000 2.244 114 E HA 0.400 4.750 4.350 0.000 0.000 0.260 114 E C -1.536 175.086 176.600 0.038 0.000 0.884 114 E CA -0.559 55.856 56.400 0.026 0.000 0.777 114 E CB 1.839 31.555 29.700 0.027 0.000 1.197 114 E HN 0.572 nan 8.360 nan 0.000 0.416 115 C N 2.615 121.943 119.300 0.046 0.000 2.391 115 C HA 0.546 5.006 4.460 0.000 0.000 0.339 115 C C -0.425 174.604 174.990 0.065 0.000 1.205 115 C CA -0.904 58.144 59.018 0.050 0.000 1.937 115 C CB 0.807 28.575 27.740 0.046 0.000 2.341 115 C HN 0.662 nan 8.230 nan 0.000 0.516 116 D N 0.792 121.230 120.400 0.063 0.000 2.481 116 D HA 0.780 5.420 4.640 0.000 0.000 0.244 116 D C -0.531 175.799 176.300 0.051 0.000 1.057 116 D CA 0.212 54.258 54.000 0.078 0.000 0.848 116 D CB 1.973 42.821 40.800 0.080 0.000 1.388 116 D HN 0.891 nan 8.370 nan 0.000 0.475 117 A N 0.797 123.642 122.820 0.041 0.000 2.594 117 A HA 0.700 5.020 4.320 0.000 0.000 0.296 117 A C -1.046 176.506 177.584 -0.052 0.000 1.056 117 A CA -0.638 51.400 52.037 0.001 0.000 0.693 117 A CB 1.325 20.321 19.000 -0.006 0.000 1.278 117 A HN 0.588 nan 8.150 nan 0.000 0.408 118 S N 0.412 116.062 115.700 -0.083 0.000 2.596 118 S HA 0.873 5.344 4.470 0.000 0.000 0.270 118 S C -0.937 173.552 174.600 -0.185 0.000 1.155 118 S CA -0.435 57.627 58.200 -0.230 0.000 0.827 118 S CB 1.436 64.548 63.200 -0.148 0.000 1.130 118 S HN 2.110 nan 8.310 nan 0.000 0.467 119 I N 0.716 121.093 120.570 -0.322 0.000 2.841 119 I HA 0.686 4.856 4.170 0.000 0.000 0.298 119 I C -2.014 174.036 176.117 -0.112 0.000 1.304 119 I CA -1.036 60.172 61.300 -0.153 0.000 1.019 119 I CB 2.118 40.035 38.000 -0.138 0.000 1.282 119 I HN 0.987 nan 8.210 nan 0.000 0.432 120 M N 5.653 125.260 119.600 0.012 0.000 2.446 120 M HA 0.418 4.898 4.480 0.000 0.000 0.294 120 M C -2.140 174.141 176.300 -0.032 0.000 1.158 120 M CA -0.468 54.862 55.300 0.051 0.000 0.899 120 M CB 1.929 34.559 32.600 0.048 0.000 1.687 120 M HN 0.608 nan 8.290 nan 0.000 0.455 121 D N 2.351 122.727 120.400 -0.040 0.000 2.303 121 D HA 0.457 5.097 4.640 0.000 0.000 0.236 121 D C 1.039 177.295 176.300 -0.074 0.000 1.068 121 D CA 0.128 54.100 54.000 -0.047 0.000 0.830 121 D CB 1.690 42.474 40.800 -0.028 0.000 1.109 121 D HN 0.719 nan 8.370 nan 0.000 0.496 122 G N 3.788 112.549 108.800 -0.066 0.000 2.432 122 G HA2 -0.276 3.684 3.960 0.000 0.000 0.219 122 G HA3 -0.276 3.684 3.960 0.000 0.000 0.219 122 G C 1.349 176.226 174.900 -0.039 0.000 1.135 122 G CA 0.726 45.788 45.100 -0.064 0.000 0.767 122 G HN 0.522 nan 8.290 nan 0.000 0.550 123 K N 0.845 121.229 120.400 -0.027 0.000 2.001 123 K HA -0.100 4.221 4.320 0.000 0.000 0.208 123 K C 2.711 179.302 176.600 -0.016 0.000 1.048 123 K CA 1.858 58.134 56.287 -0.018 0.000 0.932 123 K CB -0.185 32.304 32.500 -0.018 0.000 0.715 123 K HN 0.409 nan 8.250 nan 0.000 0.437 124 S N -0.049 115.640 115.700 -0.018 0.000 2.503 124 S HA 0.101 4.571 4.470 0.000 0.000 0.217 124 S C 1.083 175.673 174.600 -0.016 0.000 0.999 124 S CA 0.372 58.566 58.200 -0.011 0.000 0.914 124 S CB -0.138 63.059 63.200 -0.005 0.000 0.782 124 S HN 0.463 nan 8.310 nan 0.000 0.520 125 L N -0.327 120.872 121.223 -0.040 0.000 4.937 125 L HA -0.178 4.162 4.340 0.000 0.000 0.422 125 L C 0.227 177.081 176.870 -0.026 0.000 1.059 125 L CA 0.332 55.130 54.840 -0.070 0.000 1.111 125 L CB -2.433 39.599 42.059 -0.044 0.000 2.033 125 L HN 0.399 nan 8.230 nan 0.000 0.708 126 N N 0.254 118.956 118.700 0.004 0.000 2.424 126 N HA 0.536 5.276 4.740 0.000 0.000 0.257 126 N C -0.647 174.941 175.510 0.131 0.000 1.250 126 N CA 0.184 53.264 53.050 0.050 0.000 0.946 126 N CB 0.941 39.444 38.487 0.026 0.000 1.175 126 N HN 0.120 nan 8.380 nan 0.000 0.477 127 F N -0.969 118.954 119.950 -0.046 0.000 2.613 127 F HA 0.629 5.156 4.527 0.000 0.000 0.310 127 F C -0.359 175.417 175.800 -0.040 0.000 1.085 127 F CA -0.520 57.465 58.000 -0.024 0.000 0.945 127 F CB 1.789 40.824 39.000 0.059 0.000 1.298 127 F HN 0.393 nan 8.300 nan 0.000 0.455 128 G N 2.206 110.530 108.800 -0.794 0.000 2.701 128 G HA2 0.823 4.783 3.960 0.000 0.000 0.300 128 G HA3 0.823 4.783 3.960 0.000 0.000 0.300 128 G C -2.232 172.149 174.900 -0.865 0.000 1.410 128 G CA -0.407 44.325 45.100 -0.612 0.000 1.014 128 G HN 1.205 nan 8.290 nan 0.000 0.509 129 A N 0.269 122.802 122.820 -0.478 0.000 2.604 129 A HA 0.915 5.235 4.320 0.000 0.000 0.295 129 A C -0.849 176.792 177.584 0.096 0.000 1.067 129 A CA -0.208 51.675 52.037 -0.256 0.000 0.683 129 A CB 1.678 20.502 19.000 -0.292 0.000 1.281 129 A HN 2.272 nan 8.150 nan 0.000 0.407 130 V N -1.257 118.737 119.914 0.134 0.000 2.925 130 V HA 1.022 5.142 4.120 0.000 0.000 0.311 130 V C -0.058 176.203 176.094 0.277 0.000 1.104 130 V CA 0.040 62.448 62.300 0.179 0.000 0.954 130 V CB 1.490 33.340 31.823 0.044 0.000 1.022 130 V HN 1.988 nan 8.190 nan 0.000 0.427 131 G N 1.323 110.289 108.800 0.275 0.000 2.571 131 G HA2 0.765 4.725 3.960 0.000 0.000 0.304 131 G HA3 0.765 4.725 3.960 0.000 0.000 0.304 131 G C 0.281 175.249 174.900 0.113 0.000 1.314 131 G CA -0.270 44.981 45.100 0.252 0.000 0.975 131 G HN 2.383 nan 8.290 nan 0.000 0.485 132 A N -0.322 122.557 122.820 0.099 0.000 2.640 132 A HA -0.138 4.182 4.320 0.000 0.000 0.300 132 A C 0.118 177.734 177.584 0.054 0.000 1.499 132 A CA 1.012 53.088 52.037 0.065 0.000 0.759 132 A CB -1.740 17.293 19.000 0.054 0.000 1.048 132 A HN 1.888 nan 8.150 nan 0.000 0.450 133 L N 1.293 122.556 121.223 0.065 0.000 2.264 133 L HA 0.731 5.071 4.340 0.000 0.000 0.289 133 L C 0.431 177.343 176.870 0.070 0.000 1.044 133 L CA 0.767 55.654 54.840 0.078 0.000 0.807 133 L CB 1.502 43.615 42.059 0.091 0.000 1.192 133 L HN 0.885 nan 8.230 nan 0.000 0.425 134 S N 2.293 118.029 115.700 0.061 0.000 2.638 134 S HA 0.844 5.314 4.470 0.000 0.000 0.302 134 S C 0.662 175.289 174.600 0.045 0.000 1.096 134 S CA -0.198 58.018 58.200 0.025 0.000 0.953 134 S CB 1.589 64.771 63.200 -0.031 0.000 1.107 134 S HN 1.611 nan 8.310 nan 0.000 0.503 135 G N -0.010 108.808 108.800 0.029 0.000 2.184 135 G HA2 -0.178 3.782 3.960 0.000 0.000 0.264 135 G HA3 -0.178 3.782 3.960 0.000 0.000 0.264 135 G C -0.164 174.870 174.900 0.224 0.000 0.975 135 G CA 0.323 45.469 45.100 0.077 0.000 0.642 135 G HN 0.719 nan 8.290 nan 0.000 0.536 136 I N 0.615 121.292 120.570 0.178 0.000 2.389 136 I HA 0.315 4.485 4.170 0.000 0.000 0.288 136 I C 1.233 177.400 176.117 0.084 0.000 0.999 136 I CA -0.839 60.548 61.300 0.145 0.000 1.129 136 I CB 1.353 39.440 38.000 0.144 0.000 1.288 136 I HN 0.157 nan 8.210 nan 0.000 0.444 137 K N 5.313 125.752 120.400 0.065 0.000 2.032 137 K HA -0.109 4.211 4.320 0.000 0.000 0.209 137 K C 0.077 176.698 176.600 0.035 0.000 1.048 137 K CA 1.704 58.017 56.287 0.042 0.000 0.927 137 K CB 0.195 32.715 32.500 0.032 0.000 0.712 137 K HN 0.581 nan 8.250 nan 0.000 0.441 138 N N 0.429 119.151 118.700 0.036 0.000 2.776 138 N HA 0.171 4.911 4.740 0.000 0.000 0.245 138 N C -2.400 173.129 175.510 0.031 0.000 1.121 138 N CA -1.406 51.660 53.050 0.027 0.000 0.852 138 N CB 1.927 40.424 38.487 0.017 0.000 1.142 138 N HN -0.038 nan 8.380 nan 0.000 0.514 139 P HA -0.242 nan 4.420 nan 0.000 0.216 139 P C 1.547 178.855 177.300 0.013 0.000 1.154 139 P CA 0.730 63.850 63.100 0.033 0.000 0.865 139 P CB 0.417 32.137 31.700 0.033 0.000 0.789 140 V N -0.724 119.190 119.914 -0.000 0.000 2.594 140 V HA -0.233 3.888 4.120 0.000 0.000 0.253 140 V C 2.039 178.124 176.094 -0.015 0.000 1.069 140 V CA 2.395 64.683 62.300 -0.021 0.000 1.082 140 V CB -1.092 30.715 31.823 -0.027 0.000 0.680 140 V HN 0.109 nan 8.190 nan 0.000 0.469 141 S N -0.383 115.321 115.700 0.006 0.000 2.383 141 S HA -0.143 4.327 4.470 0.000 0.000 0.227 141 S C 1.844 176.471 174.600 0.045 0.000 1.026 141 S CA 1.528 59.740 58.200 0.020 0.000 0.981 141 S CB -0.099 63.117 63.200 0.028 0.000 0.818 141 S HN 0.532 nan 8.310 nan 0.000 0.472 142 V N 2.093 122.040 119.914 0.054 0.000 2.307 142 V HA -0.178 3.942 4.120 0.000 0.000 0.245 142 V C 2.680 178.770 176.094 -0.006 0.000 1.045 142 V CA 1.644 64.002 62.300 0.096 0.000 1.024 142 V CB -1.308 30.569 31.823 0.089 0.000 0.651 142 V HN 0.530 nan 8.190 nan 0.000 0.449 143 A N 0.720 123.500 122.820 -0.067 0.000 1.883 143 A HA -0.312 4.008 4.320 0.000 0.000 0.217 143 A C 2.096 179.595 177.584 -0.141 0.000 1.186 143 A CA 2.446 54.389 52.037 -0.156 0.000 0.624 143 A CB -0.921 17.977 19.000 -0.170 0.000 0.822 143 A HN 0.612 nan 8.150 nan 0.000 0.444 144 N N -0.605 118.051 118.700 -0.074 0.000 2.104 144 N HA -0.207 4.533 4.740 0.000 0.000 0.190 144 N C 1.830 177.337 175.510 -0.004 0.000 1.024 144 N CA 1.825 54.847 53.050 -0.047 0.000 0.853 144 N CB -0.254 38.221 38.487 -0.021 0.000 1.008 144 N HN 0.334 nan 8.380 nan 0.000 0.424 145 R N 0.298 120.832 120.500 0.057 0.000 2.092 145 R HA 0.117 4.457 4.340 0.000 0.000 0.231 145 R C 2.076 178.489 176.300 0.188 0.000 1.119 145 R CA 1.024 57.221 56.100 0.162 0.000 0.970 145 R CB -0.700 29.766 30.300 0.276 0.000 0.864 145 R HN 0.343 nan 8.270 nan 0.000 0.440 146 L N -0.097 121.110 121.223 -0.026 0.000 2.046 146 L HA -0.159 4.181 4.340 0.000 0.000 0.208 146 L C 2.389 179.191 176.870 -0.114 0.000 1.077 146 L CA 1.356 56.035 54.840 -0.268 0.000 0.747 146 L CB -0.468 41.280 42.059 -0.519 0.000 0.896 146 L HN 0.271 nan 8.230 nan 0.000 0.432 147 L N -0.943 120.218 121.223 -0.104 0.000 2.017 147 L HA -0.275 4.065 4.340 0.000 0.000 0.208 147 L C 2.664 179.529 176.870 -0.008 0.000 1.073 147 L CA 1.531 56.331 54.840 -0.066 0.000 0.745 147 L CB -0.195 41.813 42.059 -0.085 0.000 0.894 147 L HN 0.347 nan 8.230 nan 0.000 0.432 148 C N 0.225 119.535 119.300 0.018 0.000 2.413 148 C HA -0.126 4.334 4.460 0.000 0.000 0.276 148 C C 2.618 177.648 174.990 0.066 0.000 1.236 148 C CA 0.626 59.669 59.018 0.042 0.000 1.735 148 C CB -0.947 26.826 27.740 0.054 0.000 2.031 148 C HN 0.557 nan 8.230 nan 0.000 0.474 149 E N 0.528 120.794 120.200 0.110 0.000 2.265 149 E HA -0.089 4.261 4.350 0.000 0.000 0.196 149 E C 2.281 178.935 176.600 0.090 0.000 0.996 149 E CA 1.326 57.809 56.400 0.139 0.000 0.832 149 E CB -0.645 29.213 29.700 0.264 0.000 0.756 149 E HN 0.765 nan 8.360 nan 0.000 0.491 150 G N 1.201 110.032 108.800 0.052 0.000 2.408 150 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 150 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 150 G C 1.502 176.421 174.900 0.031 0.000 1.150 150 G CA 0.292 45.409 45.100 0.030 0.000 0.776 150 G HN 0.147 nan 8.290 nan 0.000 0.542 151 Q N 0.867 120.686 119.800 0.031 0.000 2.061 151 Q HA -0.067 4.274 4.340 0.000 0.000 0.204 151 Q C 2.500 178.518 176.000 0.030 0.000 0.984 151 Q CA 1.211 57.029 55.803 0.026 0.000 0.846 151 Q CB -0.482 28.270 28.738 0.023 0.000 0.902 151 Q HN 0.491 nan 8.270 nan 0.000 0.421 152 K N 0.016 120.440 120.400 0.040 0.000 2.127 152 K HA -0.081 4.239 4.320 0.000 0.000 0.208 152 K C 1.033 177.655 176.600 0.036 0.000 1.047 152 K CA 0.912 57.223 56.287 0.040 0.000 0.927 152 K CB -0.261 32.271 32.500 0.054 0.000 0.716 152 K HN 0.360 nan 8.250 nan 0.000 0.450 159 R N 1.218 121.730 120.500 0.021 0.000 2.736 159 R HA 0.311 4.651 4.340 0.000 0.000 0.250 159 R C -1.482 174.832 176.300 0.024 0.000 1.098 159 R CA -0.857 55.257 56.100 0.022 0.000 0.978 159 R CB 1.193 31.509 30.300 0.027 0.000 1.263 159 R HN 0.507 nan 8.270 nan 0.000 0.460 160 I N 5.457 126.038 120.570 0.019 0.000 2.396 160 I HA 0.252 4.422 4.170 0.000 0.000 0.289 160 I C -1.730 174.399 176.117 0.021 0.000 1.056 160 I CA -1.948 59.363 61.300 0.017 0.000 1.365 160 I CB 1.187 39.191 38.000 0.007 0.000 1.407 160 I HN 0.432 nan 8.210 nan 0.000 0.509 161 P HA 0.104 nan 4.420 nan 0.000 0.270 161 P C -2.453 174.844 177.300 -0.005 0.000 1.227 161 P CA -0.686 62.436 63.100 0.037 0.000 0.788 161 P CB -0.238 31.499 31.700 0.061 0.000 0.926 162 P HA 0.026 nan 4.420 nan 0.000 0.271 162 P C 0.432 177.655 177.300 -0.129 0.000 1.216 162 P CA -0.040 63.002 63.100 -0.097 0.000 0.771 162 P CB 0.201 31.795 31.700 -0.177 0.000 0.864 163 C N 1.823 121.099 119.300 -0.040 0.000 3.065 163 C HA 0.486 4.946 4.460 0.000 0.000 0.285 163 C C 0.082 175.122 174.990 0.084 0.000 1.257 163 C CA -0.330 58.688 59.018 -0.001 0.000 1.691 163 C CB -1.062 26.742 27.740 0.108 0.000 2.089 163 C HN 0.433 nan 8.230 nan 0.000 0.630 164 F N 2.293 122.179 119.950 -0.108 0.000 2.671 164 F HA 0.778 5.305 4.527 0.000 0.000 0.332 164 F C -1.381 174.350 175.800 -0.116 0.000 1.189 164 F CA -2.235 55.719 58.000 -0.077 0.000 0.988 164 F CB 0.877 39.905 39.000 0.047 0.000 1.258 164 F HN 0.067 nan 8.300 nan 0.000 0.471 165 L N 6.692 127.752 121.223 -0.272 0.000 2.354 165 L HA 0.869 5.210 4.340 0.000 0.000 0.269 165 L C -0.608 176.022 176.870 -0.401 0.000 1.005 165 L CA -1.366 53.234 54.840 -0.399 0.000 0.819 165 L CB 2.089 43.960 42.059 -0.313 0.000 1.311 165 L HN 0.493 nan 8.230 nan 0.000 0.423 166 V N -1.225 118.473 119.914 -0.360 0.000 3.074 166 V HA 0.984 5.105 4.120 0.000 0.000 0.314 166 V C 0.546 176.592 176.094 -0.079 0.000 1.117 166 V CA 0.180 62.352 62.300 -0.213 0.000 1.014 166 V CB 1.113 32.780 31.823 -0.260 0.000 1.057 166 V HN 0.971 nan 8.190 nan 0.000 0.438 167 G N 1.437 110.226 108.800 -0.018 0.000 2.627 167 G HA2 -0.397 3.563 3.960 0.000 0.000 0.312 167 G HA3 -0.397 3.563 3.960 0.000 0.000 0.312 167 G C 0.754 175.693 174.900 0.066 0.000 1.299 167 G CA 1.510 46.622 45.100 0.019 0.000 0.989 167 G HN 1.634 nan 8.290 nan 0.000 0.547 168 E N 0.743 120.980 120.200 0.063 0.000 2.097 168 E HA -0.018 4.333 4.350 0.000 0.000 0.196 168 E C 2.726 179.424 176.600 0.164 0.000 1.000 168 E CA 2.812 59.284 56.400 0.119 0.000 0.804 168 E CB -1.170 28.573 29.700 0.072 0.000 0.740 168 E HN 0.943 nan 8.360 nan 0.000 0.454 169 G N 0.212 109.067 108.800 0.091 0.000 2.446 169 G HA2 -0.278 3.682 3.960 0.000 0.000 0.217 169 G HA3 -0.278 3.682 3.960 0.000 0.000 0.217 169 G C 1.734 176.707 174.900 0.123 0.000 1.168 169 G CA 1.429 46.583 45.100 0.089 0.000 0.771 169 G HN 0.481 nan 8.290 nan 0.000 0.551 170 A N -0.177 122.691 122.820 0.079 0.000 1.933 170 A HA -0.029 4.291 4.320 0.000 0.000 0.218 170 A C 2.213 179.908 177.584 0.186 0.000 1.175 170 A CA 1.767 53.854 52.037 0.083 0.000 0.628 170 A CB -0.641 18.374 19.000 0.025 0.000 0.814 170 A HN 0.519 nan 8.150 nan 0.000 0.444 171 Y N 0.669 121.021 120.300 0.086 0.000 2.163 171 Y HA -0.192 4.358 4.550 0.000 0.000 0.288 171 Y C 2.477 178.448 175.900 0.119 0.000 1.136 171 Y CA 2.013 60.168 58.100 0.090 0.000 1.147 171 Y CB -0.345 38.148 38.460 0.054 0.000 0.987 171 Y HN 0.257 nan 8.280 nan 0.000 0.509 172 R N -1.120 119.433 120.500 0.089 0.000 2.083 172 R HA -0.258 4.083 4.340 0.000 0.000 0.237 172 R C 2.159 178.477 176.300 0.031 0.000 1.137 172 R CA 1.994 58.101 56.100 0.012 0.000 0.951 172 R CB -1.170 29.203 30.300 0.122 0.000 0.851 172 R HN 0.565 nan 8.270 nan 0.000 0.434 173 W N 1.329 122.606 121.300 -0.037 0.000 2.338 173 W HA -0.210 4.450 4.660 0.000 0.000 0.304 173 W C 2.379 178.916 176.519 0.030 0.000 1.212 173 W CA 1.999 59.352 57.345 0.015 0.000 1.264 173 W CB -0.242 29.186 29.460 -0.054 0.000 1.142 173 W HN 0.145 nan 8.180 nan 0.000 0.512 174 A N -0.329 122.644 122.820 0.255 0.000 1.865 174 A HA -0.225 4.095 4.320 0.000 0.000 0.217 174 A C 1.969 179.496 177.584 -0.096 0.000 1.191 174 A CA 2.563 54.665 52.037 0.109 0.000 0.623 174 A CB -1.310 17.731 19.000 0.068 0.000 0.826 174 A HN 0.172 nan 8.150 nan 0.000 0.444 175 V N 0.681 120.451 119.914 -0.241 0.000 2.407 175 V HA -0.240 3.880 4.120 0.000 0.000 0.248 175 V C 1.968 177.944 176.094 -0.197 0.000 1.055 175 V CA 2.285 64.431 62.300 -0.257 0.000 1.049 175 V CB -0.966 30.626 31.823 -0.385 0.000 0.662 175 V HN 0.482 nan 8.190 nan 0.000 0.455 176 D N -0.803 119.477 120.400 -0.200 0.000 2.309 176 D HA -0.104 4.536 4.640 0.000 0.000 0.212 176 D C 1.432 177.447 176.300 -0.475 0.000 0.968 176 D CA 1.061 54.892 54.000 -0.281 0.000 0.882 176 D CB -0.252 40.384 40.800 -0.273 0.000 0.918 176 D HN 0.599 nan 8.370 nan 0.000 0.503 177 H N -1.478 117.324 119.070 -0.447 0.000 2.487 177 H HA 0.408 4.964 4.556 0.000 0.000 0.290 177 H C 1.308 176.488 175.328 -0.246 0.000 1.081 177 H CA 0.169 55.957 56.048 -0.433 0.000 1.116 177 H CB 0.446 29.773 29.762 -0.724 0.000 1.560 177 H HN 0.036 nan 8.280 nan 0.000 0.548 178 G N 1.006 109.725 108.800 -0.135 0.000 2.203 178 G HA2 -0.315 3.645 3.960 0.000 0.000 0.263 178 G HA3 -0.315 3.645 3.960 0.000 0.000 0.263 178 G C 0.166 175.036 174.900 -0.050 0.000 1.012 178 G CA 0.165 45.212 45.100 -0.089 0.000 0.749 178 G HN 0.433 nan 8.290 nan 0.000 0.512 179 I N 1.490 122.036 120.570 -0.040 0.000 2.379 179 I HA 0.199 4.369 4.170 0.000 0.000 0.290 179 I C -1.605 174.504 176.117 -0.014 0.000 1.063 179 I CA -2.043 59.253 61.300 -0.007 0.000 1.351 179 I CB 0.912 38.929 38.000 0.029 0.000 1.410 179 I HN -0.117 nan 8.210 nan 0.000 0.505 180 P HA -0.050 nan 4.420 nan 0.000 0.260 180 P C -0.539 176.780 177.300 0.032 0.000 1.172 180 P CA 0.185 63.291 63.100 0.010 0.000 0.760 180 P CB 0.266 31.974 31.700 0.012 0.000 0.773 181 S N 2.566 118.294 115.700 0.047 0.000 2.578 181 S HA 0.541 5.011 4.470 0.000 0.000 0.283 181 S C 0.489 175.141 174.600 0.087 0.000 1.195 181 S CA -0.813 57.452 58.200 0.108 0.000 1.050 181 S CB 0.416 63.725 63.200 0.183 0.000 1.012 181 S HN 0.666 nan 8.310 nan 0.000 0.511 235 V N -1.537 118.391 119.914 0.023 0.000 2.914 235 V HA 0.972 5.092 4.120 0.000 0.000 0.314 235 V C -0.057 175.780 176.094 -0.428 0.000 1.084 235 V CA 0.127 62.293 62.300 -0.223 0.000 0.963 235 V CB 1.201 32.944 31.823 -0.134 0.000 1.025 235 V HN 1.966 nan 8.190 nan 0.000 0.432 236 G N 0.605 108.852 108.800 -0.922 0.000 2.623 236 G HA2 0.977 4.937 3.960 0.000 0.000 0.290 236 G HA3 0.977 4.937 3.960 0.000 0.000 0.290 236 G C -1.153 173.547 174.900 -0.333 0.000 1.437 236 G CA -0.258 44.538 45.100 -0.507 0.000 0.798 236 G HN 1.920 nan 8.290 nan 0.000 0.488 237 A N -1.011 121.742 122.820 -0.113 0.000 2.604 237 A HA 0.915 5.235 4.320 0.000 0.000 0.295 237 A C -0.907 176.679 177.584 0.003 0.000 1.067 237 A CA -0.093 51.907 52.037 -0.061 0.000 0.683 237 A CB 1.607 20.553 19.000 -0.090 0.000 1.281 237 A HN 2.271 nan 8.150 nan 0.000 0.407 238 V N -1.007 118.921 119.914 0.022 0.000 2.789 238 V HA 0.949 5.069 4.120 0.000 0.000 0.311 238 V C -0.740 175.375 176.094 0.035 0.000 1.073 238 V CA -0.742 61.594 62.300 0.060 0.000 0.921 238 V CB 1.107 33.005 31.823 0.127 0.000 1.009 238 V HN 1.056 nan 8.190 nan 0.000 0.426 239 V N 3.415 123.358 119.914 0.048 0.000 3.078 239 V HA 0.782 4.903 4.120 0.000 0.000 0.311 239 V C -0.848 175.301 176.094 0.092 0.000 1.138 239 V CA -0.573 61.753 62.300 0.044 0.000 1.007 239 V CB 2.343 34.166 31.823 -0.002 0.000 1.045 239 V HN 1.079 nan 8.190 nan 0.000 0.432 240 V N 3.004 122.992 119.914 0.125 0.000 2.623 240 V HA 0.629 4.749 4.120 0.000 0.000 0.304 240 V C -1.024 175.124 176.094 0.091 0.000 1.054 240 V CA -0.434 61.935 62.300 0.116 0.000 0.882 240 V CB 1.936 33.857 31.823 0.163 0.000 1.002 240 V HN 1.111 nan 8.190 nan 0.000 0.424 241 D N 3.685 124.105 120.400 0.033 0.000 2.478 241 D HA 0.176 4.816 4.640 0.000 0.000 0.269 241 D C 1.010 177.312 176.300 0.003 0.000 1.232 241 D CA 0.512 54.514 54.000 0.004 0.000 1.059 241 D CB 0.379 41.130 40.800 -0.082 0.000 1.104 241 D HN 0.855 nan 8.370 nan 0.000 0.566 242 H N -2.522 116.577 119.070 0.048 0.000 2.561 242 H HA 0.109 4.665 4.556 0.000 0.000 0.278 242 H C 0.492 175.843 175.328 0.039 0.000 1.014 242 H CA 1.133 57.208 56.048 0.045 0.000 1.211 242 H CB -0.189 29.595 29.762 0.036 0.000 1.365 242 H HN 0.519 nan 8.280 nan 0.000 0.594 243 E N -0.325 119.701 120.200 -0.290 0.000 2.498 243 E HA 0.200 4.550 4.350 0.000 0.000 0.203 243 E C 1.062 177.629 176.600 -0.056 0.000 1.013 243 E CA 0.156 56.463 56.400 -0.154 0.000 0.927 243 E CB 0.841 30.394 29.700 -0.245 0.000 1.012 243 E HN 0.691 nan 8.360 nan 0.000 0.482 244 G N 1.840 110.622 108.800 -0.029 0.000 2.175 244 G HA2 -0.212 3.748 3.960 0.000 0.000 0.244 244 G HA3 -0.212 3.748 3.960 0.000 0.000 0.244 244 G C 0.018 174.924 174.900 0.010 0.000 0.982 244 G CA -0.381 44.726 45.100 0.012 0.000 0.641 244 G HN 0.140 nan 8.290 nan 0.000 0.527 245 N N 0.541 119.228 118.700 -0.021 0.000 2.518 245 N HA 0.469 5.209 4.740 0.000 0.000 0.266 245 N C 0.507 176.023 175.510 0.010 0.000 1.196 245 N CA 0.760 53.802 53.050 -0.014 0.000 0.947 245 N CB 2.036 40.499 38.487 -0.040 0.000 1.098 245 N HN 0.911 nan 8.380 nan 0.000 0.450 246 V N -1.547 118.379 119.914 0.020 0.000 2.815 246 V HA 1.005 5.125 4.120 0.000 0.000 0.314 246 V C -0.262 175.840 176.094 0.013 0.000 1.064 246 V CA -0.968 61.353 62.300 0.036 0.000 0.952 246 V CB 1.413 33.274 31.823 0.064 0.000 1.020 246 V HN 0.746 nan 8.190 nan 0.000 0.439 247 A N 2.152 124.983 122.820 0.019 0.000 2.587 247 A HA 1.081 5.401 4.320 0.000 0.000 0.293 247 A C -0.422 177.172 177.584 0.016 0.000 1.087 247 A CA -0.299 51.739 52.037 0.002 0.000 0.692 247 A CB 1.779 20.774 19.000 -0.007 0.000 1.291 247 A HN 2.559 nan 8.150 nan 0.000 0.407 248 A N -0.349 122.477 122.820 0.011 0.000 2.572 248 A HA 1.045 5.365 4.320 0.000 0.000 0.295 248 A C -0.488 177.107 177.584 0.018 0.000 1.072 248 A CA 0.022 52.077 52.037 0.030 0.000 0.691 248 A CB 1.347 20.386 19.000 0.064 0.000 1.291 248 A HN 2.701 nan 8.150 nan 0.000 0.404 249 A N -0.339 122.490 122.820 0.015 0.000 2.610 249 A HA 0.886 5.206 4.320 0.000 0.000 0.291 249 A C -1.500 176.086 177.584 0.003 0.000 1.086 249 A CA -0.124 51.911 52.037 -0.003 0.000 0.677 249 A CB 1.256 20.236 19.000 -0.034 0.000 1.278 249 A HN 2.339 nan 8.150 nan 0.000 0.414 250 V N 0.004 119.919 119.914 0.002 0.000 2.969 250 V HA 0.840 4.960 4.120 0.000 0.000 0.304 250 V C -0.989 175.106 176.094 0.002 0.000 1.192 250 V CA 0.308 62.617 62.300 0.014 0.000 0.962 250 V CB 2.164 34.031 31.823 0.072 0.000 1.045 250 V HN 1.738 nan 8.190 nan 0.000 0.428 251 S N 3.573 119.272 115.700 -0.001 0.000 2.540 251 S HA 0.883 5.353 4.470 0.000 0.000 0.275 251 S C -1.107 173.506 174.600 0.022 0.000 1.123 251 S CA 0.178 58.381 58.200 0.005 0.000 0.907 251 S CB 1.843 65.037 63.200 -0.009 0.000 1.081 251 S HN 1.534 nan 8.310 nan 0.000 0.476 252 S N 1.860 117.578 115.700 0.031 0.000 2.570 252 S HA 0.644 5.114 4.470 0.000 0.000 0.270 252 S C 0.507 175.128 174.600 0.035 0.000 1.149 252 S CA 0.029 58.250 58.200 0.035 0.000 0.837 252 S CB 1.134 64.358 63.200 0.041 0.000 1.124 252 S HN 1.012 nan 8.310 nan 0.000 0.465 253 G N 0.861 109.680 108.800 0.031 0.000 3.088 253 G HA2 0.508 4.468 3.960 0.000 0.000 0.217 253 G HA3 0.508 4.468 3.960 0.000 0.000 0.217 253 G C 0.989 175.906 174.900 0.028 0.000 1.159 253 G CA 0.423 45.540 45.100 0.029 0.000 0.760 253 G HN 1.665 nan 8.290 nan 0.000 0.550 254 G N -0.208 108.608 108.800 0.026 0.000 2.782 254 G HA2 -0.206 3.754 3.960 0.000 0.000 0.228 254 G HA3 -0.206 3.754 3.960 0.000 0.000 0.228 254 G C -0.063 174.843 174.900 0.011 0.000 1.372 254 G CA -0.531 44.583 45.100 0.023 0.000 0.862 254 G HN 0.550 nan 8.290 nan 0.000 0.547 255 L N 0.666 121.893 121.223 0.007 0.000 2.490 255 L HA 0.440 4.781 4.340 0.000 0.000 0.274 255 L C 1.599 178.475 176.870 0.009 0.000 1.201 255 L CA -0.021 54.818 54.840 -0.002 0.000 0.869 255 L CB 0.474 42.530 42.059 -0.005 0.000 1.123 255 L HN 1.161 nan 8.230 nan 0.000 0.484 256 A N 4.393 127.218 122.820 0.008 0.000 2.540 256 A HA 0.247 4.567 4.320 0.000 0.000 0.239 256 A C 1.025 178.620 177.584 0.018 0.000 1.061 256 A CA -0.256 51.791 52.037 0.016 0.000 0.758 256 A CB -0.118 18.895 19.000 0.022 0.000 0.991 256 A HN 0.933 nan 8.150 nan 0.000 0.502 257 L N -0.558 120.674 121.223 0.015 0.000 4.179 257 L HA -0.240 4.100 4.340 0.000 0.000 0.418 257 L C 1.036 177.919 176.870 0.021 0.000 1.168 257 L CA 1.142 55.990 54.840 0.012 0.000 0.972 257 L CB -1.990 40.079 42.059 0.016 0.000 2.005 257 L HN 1.011 nan 8.230 nan 0.000 0.935 258 K N 0.263 120.679 120.400 0.028 0.000 2.380 258 K HA 0.092 4.412 4.320 0.000 0.000 0.267 258 K C 0.659 177.298 176.600 0.066 0.000 0.990 258 K CA -0.467 55.852 56.287 0.054 0.000 0.946 258 K CB 0.808 33.340 32.500 0.052 0.000 0.937 258 K HN 0.110 nan 8.250 nan 0.000 0.491 259 H N 3.012 122.090 119.070 0.014 0.000 2.897 259 H HA 0.077 4.633 4.556 0.000 0.000 0.347 259 H C -2.059 173.278 175.328 0.014 0.000 1.068 259 H CA -1.431 54.626 56.048 0.013 0.000 1.426 259 H CB 0.730 30.501 29.762 0.015 0.000 1.410 259 H HN 0.548 nan 8.280 nan 0.000 0.597 260 P HA 0.019 nan 4.420 nan 0.000 0.265 260 P C 0.651 178.058 177.300 0.178 0.000 1.193 260 P CA 1.135 64.230 63.100 -0.008 0.000 0.765 260 P CB 0.556 32.186 31.700 -0.116 0.000 0.823 261 G N 2.372 111.239 108.800 0.111 0.000 2.176 261 G HA2 -0.276 3.684 3.960 0.000 0.000 0.253 261 G HA3 -0.276 3.684 3.960 0.000 0.000 0.253 261 G C 0.385 175.352 174.900 0.111 0.000 0.979 261 G CA 0.013 45.179 45.100 0.110 0.000 0.641 261 G HN 0.763 nan 8.290 nan 0.000 0.530 262 R N 0.585 121.161 120.500 0.125 0.000 2.370 262 R HA 0.464 4.805 4.340 0.000 0.000 0.309 262 R C -0.162 176.191 176.300 0.088 0.000 1.059 262 R CA -0.071 56.089 56.100 0.098 0.000 0.981 262 R CB 0.450 30.809 30.300 0.099 0.000 0.972 262 R HN 0.091 nan 8.270 nan 0.000 0.437 263 V N 4.615 124.585 119.914 0.093 0.000 2.483 263 V HA 0.543 4.664 4.120 0.000 0.000 0.295 263 V C 0.889 177.035 176.094 0.087 0.000 1.035 263 V CA -0.407 61.959 62.300 0.109 0.000 0.896 263 V CB 1.610 33.533 31.823 0.166 0.000 0.986 263 V HN 1.011 nan 8.190 nan 0.000 0.447 264 G N 1.967 110.812 108.800 0.075 0.000 2.828 264 G HA2 0.366 4.326 3.960 0.000 0.000 0.244 264 G HA3 0.366 4.326 3.960 0.000 0.000 0.244 264 G C 0.604 175.534 174.900 0.049 0.000 1.365 264 G CA 0.076 45.208 45.100 0.054 0.000 1.041 264 G HN 0.573 nan 8.290 nan 0.000 0.560 265 Q N -0.678 119.145 119.800 0.039 0.000 2.291 265 Q HA 0.002 4.342 4.340 0.000 0.000 0.205 265 Q C 2.099 178.122 176.000 0.039 0.000 0.970 265 Q CA 1.851 57.673 55.803 0.032 0.000 0.876 265 Q CB -0.755 28.000 28.738 0.028 0.000 0.935 265 Q HN 0.476 nan 8.270 nan 0.000 0.455 266 A N 0.653 123.501 122.820 0.047 0.000 2.172 266 A HA 0.213 4.533 4.320 0.000 0.000 0.216 266 A C 2.073 179.687 177.584 0.049 0.000 1.154 266 A CA 1.405 53.474 52.037 0.053 0.000 0.701 266 A CB -0.378 18.652 19.000 0.049 0.000 0.789 266 A HN 0.553 nan 8.150 nan 0.000 0.465 267 A N -1.176 121.665 122.820 0.035 0.000 2.343 267 A HA 0.533 4.853 4.320 0.000 0.000 0.223 267 A C 0.556 178.023 177.584 -0.196 0.000 1.214 267 A CA -0.210 51.814 52.037 -0.022 0.000 0.900 267 A CB 0.081 19.144 19.000 0.105 0.000 0.942 267 A HN 0.338 nan 8.150 nan 0.000 0.507 268 L N 0.223 121.402 121.223 -0.074 0.000 2.289 268 L HA 0.342 4.682 4.340 0.000 0.000 0.285 268 L C -0.071 176.808 176.870 0.015 0.000 1.049 268 L CA -1.021 53.760 54.840 -0.099 0.000 0.804 268 L CB 0.838 42.860 42.059 -0.060 0.000 1.195 268 L HN 0.374 nan 8.230 nan 0.000 0.428 269 Y N 2.466 122.606 120.300 -0.267 0.000 2.712 269 Y HA 0.169 4.720 4.550 0.000 0.000 0.333 269 Y C 1.356 177.142 175.900 -0.189 0.000 1.225 269 Y CA 1.355 59.133 58.100 -0.536 0.000 1.499 269 Y CB 0.748 38.790 38.460 -0.697 0.000 1.288 269 Y HN 0.833 nan 8.280 nan 0.000 0.575 270 G N 2.230 110.751 108.800 -0.465 0.000 2.220 270 G HA2 -0.373 3.588 3.960 0.000 0.000 0.269 270 G HA3 -0.373 3.588 3.960 0.000 0.000 0.269 270 G C 0.848 175.603 174.900 -0.242 0.000 0.977 270 G CA 0.636 45.515 45.100 -0.368 0.000 0.634 270 G HN 0.795 nan 8.290 nan 0.000 0.539 271 C N -0.531 118.695 119.300 -0.122 0.000 2.393 271 C HA 0.530 4.990 4.460 0.000 0.000 0.332 271 C C 3.055 178.027 174.990 -0.030 0.000 1.423 271 C CA 1.428 60.396 59.018 -0.083 0.000 2.097 271 C CB -0.615 27.096 27.740 -0.049 0.000 2.274 271 C HN 0.695 nan 8.230 nan 0.000 0.570 272 G N -0.360 108.457 108.800 0.028 0.000 2.408 272 G HA2 0.155 4.115 3.960 0.000 0.000 0.215 272 G HA3 0.155 4.115 3.960 0.000 0.000 0.215 272 G C 0.522 175.474 174.900 0.086 0.000 1.156 272 G CA 1.539 46.675 45.100 0.060 0.000 0.793 272 G HN 0.749 nan 8.290 nan 0.000 0.535 273 C N -4.617 114.761 119.300 0.130 0.000 3.318 273 C HA 0.829 5.289 4.460 0.000 0.000 0.322 273 C C -1.556 173.579 174.990 0.241 0.000 1.398 273 C CA -1.756 57.355 59.018 0.156 0.000 1.339 273 C CB 1.099 28.922 27.740 0.138 0.000 1.668 273 C HN 0.341 nan 8.230 nan 0.000 0.462 274 W N 0.969 122.244 121.300 -0.042 0.000 3.372 274 W HA 0.619 5.280 4.660 0.000 0.000 0.315 274 W C -1.503 175.007 176.519 -0.015 0.000 1.223 274 W CA -0.066 57.229 57.345 -0.082 0.000 1.202 274 W CB 2.240 31.607 29.460 -0.154 0.000 1.367 274 W HN 1.361 nan 8.180 nan 0.000 0.531 275 A N 3.478 126.043 122.820 -0.425 0.000 2.429 275 A HA 0.558 4.878 4.320 0.000 0.000 0.289 275 A C -1.633 175.739 177.584 -0.353 0.000 1.043 275 A CA -0.463 51.442 52.037 -0.220 0.000 0.722 275 A CB 1.937 20.861 19.000 -0.126 0.000 1.243 275 A HN 0.526 nan 8.150 nan 0.000 0.415 276 E N 2.725 122.864 120.200 -0.101 0.000 2.313 276 E HA 0.212 4.562 4.350 0.000 0.000 0.280 276 E C -0.994 175.641 176.600 0.058 0.000 0.898 276 E CA -0.408 55.974 56.400 -0.029 0.000 0.803 276 E CB 1.036 30.816 29.700 0.133 0.000 1.286 276 E HN 0.859 nan 8.360 nan 0.000 0.401 277 N N 1.413 120.131 118.700 0.031 0.000 2.371 277 N HA 0.098 4.838 4.740 0.000 0.000 0.243 277 N C -0.294 175.252 175.510 0.060 0.000 1.287 277 N CA 0.087 53.163 53.050 0.044 0.000 0.911 277 N CB 0.680 39.179 38.487 0.019 0.000 1.142 277 N HN 0.386 nan 8.380 nan 0.000 0.451 278 T N 0.376 114.961 114.554 0.052 0.000 2.946 278 T HA 0.283 4.633 4.350 0.000 0.000 0.311 278 T C 0.493 175.204 174.700 0.018 0.000 1.063 278 T CA -0.152 61.968 62.100 0.034 0.000 1.139 278 T CB 0.639 69.505 68.868 -0.003 0.000 0.994 278 T HN 0.657 nan 8.240 nan 0.000 0.547 279 G N -0.251 108.556 108.800 0.012 0.000 2.645 279 G HA2 0.586 4.546 3.960 0.000 0.000 0.292 279 G HA3 0.586 4.546 3.960 0.000 0.000 0.292 279 G C 0.768 175.635 174.900 -0.054 0.000 1.415 279 G CA -0.165 44.931 45.100 -0.007 0.000 0.785 279 G HN 0.707 nan 8.290 nan 0.000 0.483 280 A N -0.551 122.200 122.820 -0.115 0.000 1.915 280 A HA -0.145 4.175 4.320 0.000 0.000 0.220 280 A C 1.419 178.775 177.584 -0.379 0.000 1.198 280 A CA 2.124 53.991 52.037 -0.283 0.000 0.647 280 A CB -0.662 18.099 19.000 -0.397 0.000 0.825 280 A HN 0.607 nan 8.150 nan 0.000 0.456 281 H N -1.700 117.377 119.070 0.012 0.000 2.475 281 H HA 0.268 4.824 4.556 0.000 0.000 0.276 281 H C -0.397 174.946 175.328 0.025 0.000 1.126 281 H CA -0.149 55.904 56.048 0.008 0.000 1.023 281 H CB -0.219 29.545 29.762 0.004 0.000 1.669 281 H HN 0.538 nan 8.280 nan 0.000 0.573 282 N N 1.396 120.154 118.700 0.096 0.000 2.722 282 N HA 0.099 4.839 4.740 0.000 0.000 0.242 282 N C -2.463 173.078 175.510 0.052 0.000 1.398 282 N CA -1.390 51.725 53.050 0.109 0.000 0.755 282 N CB 1.537 40.107 38.487 0.139 0.000 1.268 282 N HN -0.098 nan 8.380 nan 0.000 0.522 283 P HA -0.125 nan 4.420 nan 0.000 0.216 283 P C -0.622 176.523 177.300 -0.258 0.000 1.154 283 P CA 1.537 64.546 63.100 -0.152 0.000 0.865 283 P CB 0.072 31.665 31.700 -0.179 0.000 0.789 284 Y N -2.119 118.207 120.300 0.043 0.000 2.468 284 Y HA 0.384 4.934 4.550 0.000 0.000 0.342 284 Y C 0.694 176.629 175.900 0.059 0.000 1.021 284 Y CA -0.945 57.181 58.100 0.043 0.000 1.079 284 Y CB 1.204 39.688 38.460 0.040 0.000 1.226 284 Y HN -0.394 nan 8.280 nan 0.000 0.460 285 S N 1.719 117.554 115.700 0.226 0.000 2.474 285 S HA 0.361 4.831 4.470 0.000 0.000 0.276 285 S C -0.077 174.625 174.600 0.170 0.000 1.227 285 S CA -0.651 57.643 58.200 0.156 0.000 1.050 285 S CB -0.072 63.193 63.200 0.109 0.000 0.939 285 S HN 0.650 nan 8.310 nan 0.000 0.490 286 T N 0.106 114.762 114.554 0.170 0.000 2.908 286 T HA 0.855 5.206 4.350 0.000 0.000 0.290 286 T C -0.640 174.158 174.700 0.163 0.000 1.034 286 T CA -1.023 61.176 62.100 0.165 0.000 1.010 286 T CB 1.826 70.802 68.868 0.180 0.000 1.068 286 T HN 0.591 nan 8.240 nan 0.000 0.481 287 A N 1.826 124.736 122.820 0.150 0.000 2.398 287 A HA 0.773 5.093 4.320 0.000 0.000 0.301 287 A C -1.044 176.629 177.584 0.149 0.000 1.041 287 A CA -0.751 51.371 52.037 0.141 0.000 0.711 287 A CB 1.709 20.778 19.000 0.116 0.000 1.240 287 A HN 0.972 nan 8.150 nan 0.000 0.420 288 V N 0.776 120.785 119.914 0.158 0.000 2.841 288 V HA 0.841 4.961 4.120 0.000 0.000 0.310 288 V C -0.059 176.110 176.094 0.126 0.000 1.090 288 V CA -0.514 61.863 62.300 0.129 0.000 0.930 288 V CB 2.129 34.010 31.823 0.097 0.000 1.014 288 V HN 0.998 nan 8.190 nan 0.000 0.425 289 S N 1.803 117.576 115.700 0.122 0.000 2.540 289 S HA 0.855 5.326 4.470 0.000 0.000 0.275 289 S C -0.431 174.241 174.600 0.119 0.000 1.123 289 S CA -0.010 58.277 58.200 0.144 0.000 0.907 289 S CB 1.968 65.280 63.200 0.186 0.000 1.081 289 S HN 1.156 nan 8.310 nan 0.000 0.476 290 T N 0.231 114.842 114.554 0.095 0.000 2.910 290 T HA 0.877 5.227 4.350 0.000 0.000 0.287 290 T C -0.348 174.343 174.700 -0.015 0.000 1.050 290 T CA -0.737 61.352 62.100 -0.018 0.000 1.011 290 T CB 1.600 70.431 68.868 -0.062 0.000 1.195 290 T HN 0.664 nan 8.240 nan 0.000 0.540 291 S N -1.394 114.238 115.700 -0.113 0.000 2.567 291 S HA 0.773 5.243 4.470 0.000 0.000 0.270 291 S C -0.224 174.347 174.600 -0.047 0.000 1.152 291 S CA 0.527 58.680 58.200 -0.078 0.000 0.835 291 S CB 0.917 63.994 63.200 -0.205 0.000 1.115 291 S HN 2.301 nan 8.310 nan 0.000 0.459 292 G N 0.795 109.582 108.800 -0.023 0.000 2.297 292 G HA2 -0.016 3.944 3.960 0.000 0.000 0.209 292 G HA3 -0.016 3.944 3.960 0.000 0.000 0.209 292 G C -0.107 174.774 174.900 -0.032 0.000 1.267 292 G CA -0.223 44.872 45.100 -0.009 0.000 1.127 292 G HN 1.657 nan 8.290 nan 0.000 0.498 293 C N 2.292 121.549 119.300 -0.071 0.000 2.663 293 C HA 0.518 4.978 4.460 0.000 0.000 0.398 293 C C 2.314 177.239 174.990 -0.108 0.000 1.356 293 C CA 1.204 60.088 59.018 -0.224 0.000 1.629 293 C CB -0.666 26.641 27.740 -0.721 0.000 2.402 293 C HN 1.805 nan 8.230 nan 0.000 0.598 294 G N 4.322 113.085 108.800 -0.062 0.000 2.469 294 G HA2 -0.195 3.765 3.960 0.000 0.000 0.219 294 G HA3 -0.195 3.765 3.960 0.000 0.000 0.219 294 G C 1.398 176.318 174.900 0.033 0.000 1.150 294 G CA 0.922 46.023 45.100 0.002 0.000 0.763 294 G HN 0.876 nan 8.290 nan 0.000 0.561 295 E N 0.594 120.799 120.200 0.007 0.000 2.118 295 E HA -0.149 4.201 4.350 0.000 0.000 0.195 295 E C 2.032 178.755 176.600 0.206 0.000 0.992 295 E CA 1.197 57.647 56.400 0.083 0.000 0.804 295 E CB -0.632 29.114 29.700 0.077 0.000 0.741 295 E HN 0.738 nan 8.360 nan 0.000 0.458 296 H N 0.398 119.519 119.070 0.085 0.000 2.357 296 H HA 0.025 4.581 4.556 0.000 0.000 0.301 296 H C 2.381 177.867 175.328 0.263 0.000 1.082 296 H CA 0.633 56.756 56.048 0.125 0.000 1.342 296 H CB 0.070 29.883 29.762 0.084 0.000 1.389 296 H HN 0.041 nan 8.280 nan 0.000 0.511 297 L N 0.115 121.541 121.223 0.338 0.000 2.156 297 L HA -0.117 4.223 4.340 0.000 0.000 0.208 297 L C 2.409 179.331 176.870 0.087 0.000 1.095 297 L CA 0.336 55.290 54.840 0.191 0.000 0.770 297 L CB -0.114 41.995 42.059 0.083 0.000 0.914 297 L HN 0.115 nan 8.230 nan 0.000 0.439 298 V N -0.032 119.930 119.914 0.081 0.000 2.283 298 V HA -0.223 3.898 4.120 0.000 0.000 0.243 298 V C 2.520 178.619 176.094 0.008 0.000 1.039 298 V CA 1.634 63.952 62.300 0.030 0.000 1.016 298 V CB -0.550 31.297 31.823 0.040 0.000 0.650 298 V HN 0.394 nan 8.190 nan 0.000 0.449 299 R N 0.600 121.132 120.500 0.055 0.000 2.200 299 R HA -0.124 4.216 4.340 0.000 0.000 0.234 299 R C 1.982 178.237 176.300 -0.075 0.000 1.127 299 R CA 1.764 57.882 56.100 0.029 0.000 0.989 299 R CB -0.507 29.869 30.300 0.128 0.000 0.869 299 R HN 0.735 nan 8.270 nan 0.000 0.459 300 T N -2.186 112.363 114.554 -0.008 0.000 3.069 300 T HA 0.246 4.596 4.350 0.000 0.000 0.252 300 T C 0.833 175.451 174.700 -0.137 0.000 1.053 300 T CA -0.391 61.681 62.100 -0.048 0.000 0.964 300 T CB -0.130 68.847 68.868 0.182 0.000 1.005 300 T HN 0.183 nan 8.240 nan 0.000 0.532 301 I N 1.558 122.040 120.570 -0.147 0.000 5.158 301 I HA -0.261 3.909 4.170 0.000 0.000 0.126 301 I C 1.499 177.473 176.117 -0.239 0.000 1.344 301 I CA -0.064 61.114 61.300 -0.203 0.000 2.637 301 I CB -1.478 36.362 38.000 -0.265 0.000 2.338 301 I HN 0.384 nan 8.210 nan 0.000 0.320 302 L N 1.104 122.216 121.223 -0.185 0.000 2.013 302 L HA -0.298 4.042 4.340 0.000 0.000 0.212 302 L C 2.749 179.461 176.870 -0.262 0.000 1.073 302 L CA 2.445 57.142 54.840 -0.238 0.000 0.753 302 L CB -0.244 41.626 42.059 -0.314 0.000 0.890 302 L HN 0.740 nan 8.230 nan 0.000 0.432 303 A N -0.128 122.558 122.820 -0.223 0.000 1.865 303 A HA -0.295 4.026 4.320 0.000 0.000 0.217 303 A C 2.377 179.749 177.584 -0.354 0.000 1.191 303 A CA 2.054 53.981 52.037 -0.184 0.000 0.623 303 A CB -0.653 18.316 19.000 -0.051 0.000 0.826 303 A HN 0.445 nan 8.150 nan 0.000 0.444 304 R N -0.672 119.456 120.500 -0.620 0.000 2.092 304 R HA -0.171 4.169 4.340 0.000 0.000 0.231 304 R C 2.081 177.824 176.300 -0.928 0.000 1.119 304 R CA 1.748 57.131 56.100 -1.196 0.000 0.970 304 R CB -0.223 29.197 30.300 -1.466 0.000 0.864 304 R HN 0.489 nan 8.270 nan 0.000 0.440 305 E N 0.238 120.087 120.200 -0.585 0.000 2.077 305 E HA -0.163 4.187 4.350 0.000 0.000 0.193 305 E C 1.809 178.255 176.600 -0.257 0.000 0.989 305 E CA 1.742 57.917 56.400 -0.375 0.000 0.800 305 E CB -0.407 29.147 29.700 -0.243 0.000 0.746 305 E HN 0.397 nan 8.360 nan 0.000 0.452 306 C N -0.521 118.632 119.300 -0.246 0.000 2.429 306 C HA -0.070 4.390 4.460 0.000 0.000 0.277 306 C C 2.957 177.875 174.990 -0.121 0.000 1.262 306 C CA 1.199 60.121 59.018 -0.159 0.000 1.733 306 C CB -1.115 26.540 27.740 -0.141 0.000 2.010 306 C HN 0.504 nan 8.230 nan 0.000 0.483 307 S N -0.877 114.714 115.700 -0.182 0.000 2.368 307 S HA -0.170 4.300 4.470 0.000 0.000 0.225 307 S C 1.604 176.213 174.600 0.016 0.000 1.030 307 S CA 1.375 59.532 58.200 -0.073 0.000 0.999 307 S CB -0.504 62.625 63.200 -0.119 0.000 0.844 307 S HN 0.769 nan 8.310 nan 0.000 0.459 308 H N 0.306 119.279 119.070 -0.162 0.000 2.293 308 H HA -0.026 4.530 4.556 0.000 0.000 0.300 308 H C 2.561 177.852 175.328 -0.061 0.000 1.082 308 H CA 0.970 56.954 56.048 -0.107 0.000 1.308 308 H CB -0.277 29.395 29.762 -0.150 0.000 1.375 308 H HN 0.539 nan 8.280 nan 0.000 0.495 309 A N 1.147 124.005 122.820 0.062 0.000 1.948 309 A HA -0.180 4.140 4.320 0.000 0.000 0.220 309 A C 2.243 179.829 177.584 0.003 0.000 1.177 309 A CA 1.359 53.402 52.037 0.011 0.000 0.636 309 A CB -0.892 18.091 19.000 -0.028 0.000 0.815 309 A HN 0.325 nan 8.150 nan 0.000 0.449 310 L N -0.292 120.931 121.223 0.000 0.000 2.633 310 L HA -0.129 4.211 4.340 0.000 0.000 0.235 310 L C 1.880 178.767 176.870 0.028 0.000 1.163 310 L CA 0.334 55.162 54.840 -0.020 0.000 0.859 310 L CB -0.263 41.781 42.059 -0.024 0.000 0.973 310 L HN 0.363 nan 8.230 nan 0.000 0.451 311 Q N -0.160 119.695 119.800 0.092 0.000 2.425 311 Q HA 0.235 4.575 4.340 0.000 0.000 0.204 311 Q C 0.919 177.010 176.000 0.152 0.000 0.933 311 Q CA 0.224 56.132 55.803 0.176 0.000 0.939 311 Q CB 0.053 28.873 28.738 0.136 0.000 1.044 311 Q HN 0.415 nan 8.270 nan 0.000 0.513 312 A N 0.845 123.709 122.820 0.075 0.000 2.313 312 A HA 0.106 4.427 4.320 0.000 0.000 0.261 312 A C 1.283 178.907 177.584 0.067 0.000 1.090 312 A CA -0.322 51.748 52.037 0.055 0.000 0.807 312 A CB 0.596 19.607 19.000 0.017 0.000 1.055 312 A HN -0.019 nan 8.150 nan 0.000 0.492 313 E N 0.170 120.408 120.200 0.064 0.000 2.058 313 E HA -0.159 4.191 4.350 0.000 0.000 0.194 313 E C -0.116 176.489 176.600 0.008 0.000 0.997 313 E CA 1.190 57.630 56.400 0.067 0.000 0.801 313 E CB 0.050 29.779 29.700 0.048 0.000 0.746 313 E HN 0.666 nan 8.360 nan 0.000 0.450 314 D N -0.732 119.660 120.400 -0.012 0.000 2.443 314 D HA 0.247 4.887 4.640 0.000 0.000 0.221 314 D C 0.493 176.763 176.300 -0.050 0.000 1.097 314 D CA 0.131 54.111 54.000 -0.032 0.000 0.865 314 D CB 1.289 42.079 40.800 -0.015 0.000 1.034 314 D HN 0.008 nan 8.370 nan 0.000 0.511 315 A N 4.383 127.146 122.820 -0.095 0.000 1.902 315 A HA -0.231 4.089 4.320 0.000 0.000 0.217 315 A C 2.005 179.537 177.584 -0.086 0.000 1.181 315 A CA 1.188 53.153 52.037 -0.119 0.000 0.623 315 A CB -0.597 18.291 19.000 -0.185 0.000 0.818 315 A HN 0.783 nan 8.150 nan 0.000 0.443 316 H N -1.056 117.925 119.070 -0.149 0.000 2.326 316 H HA -0.097 4.459 4.556 0.000 0.000 0.301 316 H C 2.158 177.420 175.328 -0.110 0.000 1.081 316 H CA 1.919 57.879 56.048 -0.147 0.000 1.334 316 H CB -0.058 29.608 29.762 -0.161 0.000 1.385 316 H HN 0.375 nan 8.280 nan 0.000 0.504 317 Q N 0.746 120.607 119.800 0.101 0.000 2.079 317 Q HA -0.023 4.317 4.340 0.000 0.000 0.200 317 Q C 2.455 178.437 176.000 -0.029 0.000 0.974 317 Q CA 1.456 57.291 55.803 0.053 0.000 0.840 317 Q CB -0.680 28.079 28.738 0.035 0.000 0.898 317 Q HN 0.554 nan 8.270 nan 0.000 0.430 318 A N 0.451 123.246 122.820 -0.042 0.000 1.883 318 A HA -0.191 4.129 4.320 0.000 0.000 0.217 318 A C 2.096 179.632 177.584 -0.080 0.000 1.186 318 A CA 1.647 53.653 52.037 -0.052 0.000 0.624 318 A CB -0.804 18.166 19.000 -0.050 0.000 0.822 318 A HN 0.395 nan 8.150 nan 0.000 0.444 319 L N -0.944 120.204 121.223 -0.125 0.000 2.056 319 L HA -0.063 4.277 4.340 0.000 0.000 0.207 319 L C 2.228 179.007 176.870 -0.153 0.000 1.078 319 L CA 1.883 56.633 54.840 -0.149 0.000 0.749 319 L CB -0.593 41.349 42.059 -0.196 0.000 0.901 319 L HN 0.365 nan 8.230 nan 0.000 0.433 320 L N -0.234 120.875 121.223 -0.191 0.000 2.017 320 L HA -0.195 4.145 4.340 0.000 0.000 0.208 320 L C 2.350 179.179 176.870 -0.069 0.000 1.073 320 L CA 1.835 56.586 54.840 -0.148 0.000 0.745 320 L CB -0.768 41.202 42.059 -0.149 0.000 0.894 320 L HN 0.404 nan 8.230 nan 0.000 0.432 321 E N -1.250 118.919 120.200 -0.052 0.000 2.153 321 E HA -0.182 4.168 4.350 0.000 0.000 0.194 321 E C 1.892 178.483 176.600 -0.015 0.000 0.988 321 E CA 1.611 57.996 56.400 -0.024 0.000 0.811 321 E CB -0.200 29.488 29.700 -0.019 0.000 0.746 321 E HN 0.563 nan 8.360 nan 0.000 0.466 322 T N 1.082 115.617 114.554 -0.031 0.000 2.737 322 T HA -0.099 4.252 4.350 0.000 0.000 0.265 322 T C 1.797 176.503 174.700 0.011 0.000 1.038 322 T CA 0.880 62.966 62.100 -0.024 0.000 1.144 322 T CB -0.015 68.815 68.868 -0.063 0.000 0.866 322 T HN 0.070 nan 8.240 nan 0.000 0.434 323 M N 1.228 120.825 119.600 -0.004 0.000 2.229 323 M HA -0.011 4.469 4.480 0.000 0.000 0.264 323 M C 2.164 178.544 176.300 0.132 0.000 1.063 323 M CA 1.366 56.709 55.300 0.071 0.000 1.114 323 M CB -1.031 31.578 32.600 0.014 0.000 1.387 323 M HN 0.363 nan 8.290 nan 0.000 0.420 324 Q N -0.220 119.614 119.800 0.055 0.000 2.013 324 Q HA -0.044 4.296 4.340 0.000 0.000 0.195 324 Q C 1.872 177.897 176.000 0.042 0.000 0.974 324 Q CA 1.009 56.836 55.803 0.039 0.000 0.826 324 Q CB 0.051 28.796 28.738 0.010 0.000 0.895 324 Q HN 0.517 nan 8.270 nan 0.000 0.448 325 N N 0.154 118.876 118.700 0.036 0.000 2.333 325 N HA -0.048 4.693 4.740 0.000 0.000 0.178 325 N C 0.997 176.543 175.510 0.061 0.000 1.018 325 N CA 0.843 53.914 53.050 0.035 0.000 0.882 325 N CB 0.221 38.721 38.487 0.022 0.000 0.984 325 N HN 0.054 nan 8.380 nan 0.000 0.434 326 K N -0.644 119.804 120.400 0.081 0.000 2.372 326 K HA 0.158 4.478 4.320 0.000 0.000 0.200 326 K C 0.351 177.075 176.600 0.208 0.000 1.022 326 K CA -0.103 56.246 56.287 0.104 0.000 1.125 326 K CB 0.443 32.971 32.500 0.046 0.000 0.855 326 K HN 0.107 nan 8.250 nan 0.000 0.524 327 F N -0.301 119.641 119.950 -0.014 0.000 1.885 327 F HA 0.252 4.780 4.527 0.000 0.000 0.228 327 F C 1.610 177.394 175.800 -0.026 0.000 1.217 327 F CA -0.389 57.600 58.000 -0.018 0.000 1.307 327 F CB -0.301 38.685 39.000 -0.023 0.000 1.822 327 F HN -0.269 nan 8.300 nan 0.000 0.336 328 I N 0.359 120.897 120.570 -0.054 0.000 2.151 328 I HA -0.280 3.890 4.170 0.000 0.000 0.243 328 I C 1.302 177.343 176.117 -0.127 0.000 1.080 328 I CA 1.929 63.126 61.300 -0.171 0.000 1.339 328 I CB -0.515 37.453 38.000 -0.054 0.000 1.039 328 I HN 0.145 nan 8.210 nan 0.000 0.409 329 S N -0.016 115.655 115.700 -0.048 0.000 2.582 329 S HA 0.084 4.554 4.470 0.000 0.000 0.234 329 S C 0.643 175.232 174.600 -0.018 0.000 0.961 329 S CA -0.216 57.960 58.200 -0.039 0.000 0.953 329 S CB 0.012 63.201 63.200 -0.018 0.000 0.800 329 S HN 0.325 nan 8.310 nan 0.000 0.471 330 S N 2.761 118.460 115.700 -0.001 0.000 2.537 330 S HA 0.148 4.618 4.470 0.000 0.000 0.286 330 S C -1.714 172.901 174.600 0.024 0.000 1.299 330 S CA -1.214 57.029 58.200 0.072 0.000 1.067 330 S CB 0.748 64.038 63.200 0.150 0.000 0.864 330 S HN 0.060 nan 8.310 nan 0.000 0.494 331 P HA 0.008 nan 4.420 nan 0.000 0.222 331 P C 0.542 177.689 177.300 -0.255 0.000 1.147 331 P CA 0.947 63.944 63.100 -0.171 0.000 0.790 331 P CB 0.016 31.555 31.700 -0.269 0.000 0.780 332 F N -1.363 118.565 119.950 -0.037 0.000 2.604 332 F HA 0.019 4.546 4.527 0.000 0.000 0.298 332 F C 1.638 177.405 175.800 -0.054 0.000 1.131 332 F CA 0.961 58.943 58.000 -0.031 0.000 1.457 332 F CB -0.486 38.507 39.000 -0.011 0.000 1.095 332 F HN -0.141 nan 8.300 nan 0.000 0.574 333 L N -0.890 120.348 121.223 0.025 0.000 3.014 333 L HA 0.350 4.690 4.340 0.000 0.000 0.263 333 L C 1.931 178.724 176.870 -0.129 0.000 1.207 333 L CA -0.085 54.698 54.840 -0.096 0.000 1.017 333 L CB -0.250 41.664 42.059 -0.241 0.000 1.360 333 L HN 0.030 nan 8.230 nan 0.000 0.560 334 A N 0.439 123.200 122.820 -0.099 0.000 2.131 334 A HA -0.174 4.146 4.320 0.000 0.000 0.220 334 A C 2.305 179.841 177.584 -0.080 0.000 1.158 334 A CA 1.856 53.836 52.037 -0.096 0.000 0.665 334 A CB -0.279 18.662 19.000 -0.098 0.000 0.795 334 A HN 0.516 nan 8.150 nan 0.000 0.460 335 S N -0.519 115.140 115.700 -0.067 0.000 2.603 335 S HA 0.076 4.546 4.470 0.000 0.000 0.220 335 S C 0.232 174.809 174.600 -0.039 0.000 0.967 335 S CA -0.087 58.088 58.200 -0.041 0.000 0.920 335 S CB -0.006 63.185 63.200 -0.016 0.000 0.773 335 S HN 0.463 nan 8.310 nan 0.000 0.529 336 E N 1.909 122.057 120.200 -0.087 0.000 2.214 336 E HA 0.365 4.715 4.350 0.000 0.000 0.274 336 E C -1.276 175.276 176.600 -0.080 0.000 0.977 336 E CA -0.588 55.756 56.400 -0.092 0.000 0.827 336 E CB 1.132 30.664 29.700 -0.280 0.000 1.130 336 E HN 0.169 nan 8.360 nan 0.000 0.394 337 D N 0.833 121.214 120.400 -0.031 0.000 2.540 337 D HA 0.384 5.024 4.640 0.000 0.000 0.251 337 D C -0.341 175.951 176.300 -0.014 0.000 1.159 337 D CA -0.166 53.822 54.000 -0.020 0.000 0.974 337 D CB -0.286 40.518 40.800 0.005 0.000 0.996 337 D HN 0.626 nan 8.370 nan 0.000 0.512 338 G N 0.744 109.508 108.800 -0.060 0.000 3.225 338 G HA2 -0.031 3.930 3.960 0.000 0.000 0.686 338 G HA3 -0.031 3.930 3.960 0.000 0.000 0.686 338 G C -1.026 173.810 174.900 -0.108 0.000 1.105 338 G CA -0.575 44.494 45.100 -0.053 0.000 0.831 338 G HN 0.324 nan 8.290 nan 0.000 0.578 339 V N 3.413 123.206 119.914 -0.203 0.000 2.398 339 V HA 0.659 4.779 4.120 0.000 0.000 0.286 339 V C 0.634 176.673 176.094 -0.091 0.000 1.026 339 V CA -0.614 61.455 62.300 -0.384 0.000 0.868 339 V CB 1.516 32.877 31.823 -0.770 0.000 0.982 339 V HN 0.665 nan 8.190 nan 0.000 0.443 340 L N 5.296 126.664 121.223 0.240 0.000 2.316 340 L HA 0.901 5.241 4.340 0.000 0.000 0.280 340 L C 0.445 177.538 176.870 0.373 0.000 1.006 340 L CA -0.045 54.943 54.840 0.247 0.000 0.836 340 L CB 1.480 43.622 42.059 0.139 0.000 1.221 340 L HN 0.810 nan 8.230 nan 0.000 0.418 341 G N 1.362 110.434 108.800 0.455 0.000 2.601 341 G HA2 0.683 4.643 3.960 0.000 0.000 0.291 341 G HA3 0.683 4.643 3.960 0.000 0.000 0.291 341 G C -1.521 173.486 174.900 0.179 0.000 1.456 341 G CA -0.356 44.961 45.100 0.361 0.000 0.804 341 G HN 0.670 nan 8.290 nan 0.000 0.499 342 G N -1.468 107.331 108.800 -0.002 0.000 2.659 342 G HA2 0.904 4.864 3.960 0.000 0.000 0.296 342 G HA3 0.904 4.864 3.960 0.000 0.000 0.296 342 G C -0.946 173.871 174.900 -0.138 0.000 1.369 342 G CA 0.019 45.105 45.100 -0.023 0.000 0.937 342 G HN 1.877 nan 8.290 nan 0.000 0.485 343 V N -1.336 118.535 119.914 -0.071 0.000 3.049 343 V HA 0.860 4.980 4.120 0.000 0.000 0.309 343 V C -0.452 175.686 176.094 0.072 0.000 1.148 343 V CA -1.218 61.047 62.300 -0.058 0.000 0.990 343 V CB 1.540 33.312 31.823 -0.084 0.000 1.039 343 V HN 1.151 nan 8.190 nan 0.000 0.430 344 I N 0.889 121.534 120.570 0.125 0.000 2.509 344 I HA 0.968 5.138 4.170 0.000 0.000 0.293 344 I C -0.970 175.263 176.117 0.193 0.000 1.020 344 I CA -0.999 60.448 61.300 0.244 0.000 1.088 344 I CB 2.032 40.215 38.000 0.305 0.000 1.267 344 I HN 0.468 nan 8.210 nan 0.000 0.430 345 V N 6.017 126.058 119.914 0.211 0.000 3.007 345 V HA 0.590 4.710 4.120 0.000 0.000 0.311 345 V C -0.780 175.441 176.094 0.212 0.000 1.120 345 V CA -0.679 61.715 62.300 0.156 0.000 0.980 345 V CB 2.590 34.454 31.823 0.068 0.000 1.033 345 V HN 0.753 nan 8.190 nan 0.000 0.429 346 L N 3.772 125.103 121.223 0.181 0.000 2.431 346 L HA 0.790 5.130 4.340 0.000 0.000 0.266 346 L C -0.910 176.031 176.870 0.118 0.000 0.978 346 L CA -0.486 54.476 54.840 0.204 0.000 0.822 346 L CB 1.896 44.111 42.059 0.260 0.000 1.310 346 L HN 0.770 nan 8.230 nan 0.000 0.409 347 R N 2.959 123.499 120.500 0.067 0.000 2.515 347 R HA 0.654 4.994 4.340 0.000 0.000 0.291 347 R C -1.583 174.743 176.300 0.044 0.000 1.046 347 R CA -0.209 55.902 56.100 0.019 0.000 0.914 347 R CB 1.931 32.142 30.300 -0.148 0.000 1.191 347 R HN 0.824 nan 8.270 nan 0.000 0.435 348 S N 2.287 118.072 115.700 0.141 0.000 2.599 348 S HA 0.827 5.297 4.470 0.000 0.000 0.287 348 S C -0.344 174.399 174.600 0.239 0.000 1.105 348 S CA -0.631 57.664 58.200 0.158 0.000 0.899 348 S CB 1.651 64.916 63.200 0.109 0.000 1.100 348 S HN 0.898 nan 8.310 nan 0.000 0.482 365 L N 4.649 125.899 121.223 0.044 0.000 2.262 365 L HA 0.646 4.986 4.340 0.000 0.000 0.288 365 L C -0.755 176.127 176.870 0.020 0.000 1.035 365 L CA -0.144 54.714 54.840 0.029 0.000 0.820 365 L CB 1.560 43.645 42.059 0.042 0.000 1.204 365 L HN 0.286 nan 8.230 nan 0.000 0.424 366 V N 5.109 125.006 119.914 -0.028 0.000 2.357 366 V HA 0.438 4.558 4.120 0.000 0.000 0.284 366 V C -0.196 175.854 176.094 -0.074 0.000 1.018 366 V CA -0.716 61.548 62.300 -0.060 0.000 0.841 366 V CB 1.371 33.091 31.823 -0.172 0.000 0.991 366 V HN 0.699 nan 8.190 nan 0.000 0.437 367 E N 5.237 125.395 120.200 -0.070 0.000 2.156 367 E HA 0.630 4.980 4.350 0.000 0.000 0.279 367 E C -1.152 175.415 176.600 -0.056 0.000 0.965 367 E CA -0.414 55.892 56.400 -0.157 0.000 0.789 367 E CB 1.885 31.463 29.700 -0.202 0.000 1.098 367 E HN 0.641 nan 8.360 nan 0.000 0.397 368 F N 1.051 120.896 119.950 -0.175 0.000 2.565 368 F HA 0.754 5.281 4.527 0.000 0.000 0.313 368 F C -1.469 174.271 175.800 -0.100 0.000 1.091 368 F CA -1.264 56.702 58.000 -0.056 0.000 0.915 368 F CB 0.827 39.880 39.000 0.087 0.000 1.208 368 F HN 0.149 nan 8.300 nan 0.000 0.453 369 L N 1.879 123.145 121.223 0.071 0.000 2.479 369 L HA 0.699 5.039 4.340 0.000 0.000 0.255 369 L C -1.556 175.410 176.870 0.160 0.000 1.026 369 L CA -0.639 54.114 54.840 -0.145 0.000 0.842 369 L CB 2.081 43.993 42.059 -0.244 0.000 1.444 369 L HN 0.921 nan 8.230 nan 0.000 0.409 370 W N -0.239 121.105 121.300 0.073 0.000 3.138 370 W HA 0.887 5.547 4.660 0.000 0.000 0.331 370 W C -0.963 175.599 176.519 0.072 0.000 1.166 370 W CA -1.026 56.377 57.345 0.096 0.000 1.212 370 W CB 1.511 31.072 29.460 0.167 0.000 1.399 370 W HN 0.549 nan 8.180 nan 0.000 0.514 371 S N 1.783 117.643 115.700 0.266 0.000 2.537 371 S HA 0.763 5.233 4.470 0.000 0.000 0.270 371 S C -1.469 173.252 174.600 0.201 0.000 1.142 371 S CA -0.602 57.679 58.200 0.135 0.000 0.870 371 S CB 0.731 63.904 63.200 -0.044 0.000 1.112 371 S HN 1.067 nan 8.310 nan 0.000 0.466 372 H N -0.747 118.376 119.070 0.088 0.000 3.037 372 H HA 0.608 5.164 4.556 0.000 0.000 0.355 372 H C 0.201 175.595 175.328 0.110 0.000 1.263 372 H CA -0.319 55.779 56.048 0.084 0.000 1.129 372 H CB 1.035 30.840 29.762 0.072 0.000 1.861 372 H HN 0.438 nan 8.280 nan 0.000 0.546 373 T N -1.917 112.760 114.554 0.206 0.000 3.010 373 T HA 0.163 4.514 4.350 0.000 0.000 0.257 373 T C 0.617 175.432 174.700 0.192 0.000 1.020 373 T CA 0.383 62.571 62.100 0.146 0.000 0.938 373 T CB -0.516 68.464 68.868 0.188 0.000 1.049 373 T HN 0.874 nan 8.240 nan 0.000 0.522 374 T N 0.137 114.874 114.554 0.305 0.000 2.849 374 T HA 0.353 4.703 4.350 0.000 0.000 0.284 374 T C 1.057 175.948 174.700 0.319 0.000 1.004 374 T CA -0.627 61.621 62.100 0.246 0.000 1.021 374 T CB 1.313 70.265 68.868 0.140 0.000 1.013 374 T HN 0.213 nan 8.240 nan 0.000 0.527 375 E N 0.673 121.009 120.200 0.226 0.000 2.097 375 E HA -0.071 4.279 4.350 0.000 0.000 0.196 375 E C 1.018 177.747 176.600 0.215 0.000 1.000 375 E CA 1.483 58.011 56.400 0.215 0.000 0.804 375 E CB -0.061 29.774 29.700 0.225 0.000 0.740 375 E HN 0.808 nan 8.360 nan 0.000 0.454 376 S N -0.943 114.812 115.700 0.092 0.000 2.656 376 S HA 0.604 5.074 4.470 0.000 0.000 0.273 376 S C -0.882 173.452 174.600 -0.444 0.000 1.168 376 S CA -1.073 57.050 58.200 -0.130 0.000 0.817 376 S CB 2.260 65.497 63.200 0.061 0.000 1.146 376 S HN 0.119 nan 8.310 nan 0.000 0.475 377 M N 1.547 120.818 119.600 -0.549 0.000 2.296 377 M HA 0.462 4.943 4.480 0.000 0.000 0.268 377 M C -1.979 174.115 176.300 -0.344 0.000 1.048 377 M CA -0.436 54.583 55.300 -0.469 0.000 0.966 377 M CB 1.515 33.757 32.600 -0.596 0.000 1.912 377 M HN 1.037 nan 8.290 nan 0.000 0.484 378 C N 6.329 125.469 119.300 -0.266 0.000 2.347 378 C HA 0.862 5.322 4.460 0.000 0.000 0.353 378 C C -0.164 174.720 174.990 -0.176 0.000 1.273 378 C CA -0.080 58.812 59.018 -0.210 0.000 1.861 378 C CB -0.041 27.616 27.740 -0.138 0.000 2.420 378 C HN 0.720 nan 8.230 nan 0.000 0.542 379 V N 4.168 123.936 119.914 -0.243 0.000 3.074 379 V HA 1.071 5.191 4.120 0.000 0.000 0.314 379 V C -0.053 175.946 176.094 -0.158 0.000 1.117 379 V CA -0.088 62.079 62.300 -0.221 0.000 1.014 379 V CB 1.571 33.096 31.823 -0.495 0.000 1.057 379 V HN 1.212 nan 8.190 nan 0.000 0.438 380 G N 1.144 109.892 108.800 -0.087 0.000 2.746 380 G HA2 0.745 4.705 3.960 0.000 0.000 0.297 380 G HA3 0.745 4.705 3.960 0.000 0.000 0.297 380 G C -1.736 173.143 174.900 -0.034 0.000 1.426 380 G CA -0.458 44.577 45.100 -0.109 0.000 0.989 380 G HN 1.744 nan 8.290 nan 0.000 0.520 381 Y N -0.785 119.419 120.300 -0.161 0.000 2.588 381 Y HA 0.874 5.424 4.550 0.000 0.000 0.343 381 Y C -0.636 175.116 175.900 -0.248 0.000 1.065 381 Y CA -1.931 55.991 58.100 -0.297 0.000 1.038 381 Y CB 2.307 40.604 38.460 -0.272 0.000 1.297 381 Y HN 0.714 nan 8.280 nan 0.000 0.467 382 M N 2.557 121.997 119.600 -0.267 0.000 2.414 382 M HA 0.516 4.996 4.480 0.000 0.000 0.287 382 M C -1.884 174.372 176.300 -0.074 0.000 1.181 382 M CA -0.427 54.794 55.300 -0.132 0.000 0.933 382 M CB 2.287 34.796 32.600 -0.152 0.000 1.732 382 M HN 0.872 nan 8.290 nan 0.000 0.486 383 S N 2.423 118.216 115.700 0.155 0.000 2.475 383 S HA 0.757 5.227 4.470 0.000 0.000 0.298 383 S C 0.773 175.447 174.600 0.124 0.000 1.119 383 S CA 0.177 58.533 58.200 0.260 0.000 1.085 383 S CB 1.658 65.043 63.200 0.309 0.000 1.028 383 S HN 0.867 nan 8.310 nan 0.000 0.489 384 A N 4.224 127.112 122.820 0.114 0.000 1.834 384 A HA -0.067 4.253 4.320 0.000 0.000 0.216 384 A C 1.224 178.847 177.584 0.064 0.000 1.203 384 A CA 1.207 53.286 52.037 0.071 0.000 0.621 384 A CB -0.875 18.172 19.000 0.077 0.000 0.841 384 A HN 0.885 nan 8.150 nan 0.000 0.446 385 Q N -0.487 119.359 119.800 0.076 0.000 3.004 385 Q HA 0.236 4.577 4.340 0.000 0.000 0.256 385 Q C -0.361 175.679 176.000 0.066 0.000 1.387 385 Q CA 0.716 56.555 55.803 0.060 0.000 0.962 385 Q CB 0.027 28.800 28.738 0.058 0.000 1.676 385 Q HN 0.753 nan 8.270 nan 0.000 0.568 386 D N -0.564 119.872 120.400 0.059 0.000 1.502 386 D HA -0.015 4.625 4.640 0.000 0.000 0.842 386 D C 0.599 176.927 176.300 0.046 0.000 0.381 386 D CA 0.828 54.864 54.000 0.061 0.000 1.367 386 D CB -0.466 40.387 40.800 0.089 0.000 0.980 386 D HN 0.492 nan 8.370 nan 0.000 0.382 387 G N 1.751 110.575 108.800 0.040 0.000 2.641 387 G HA2 -0.204 3.756 3.960 0.000 0.000 0.254 387 G HA3 -0.204 3.756 3.960 0.000 0.000 0.254 387 G C -0.414 174.492 174.900 0.010 0.000 1.315 387 G CA 0.453 45.563 45.100 0.017 0.000 0.907 387 G HN 0.779 nan 8.290 nan 0.000 0.572 388 K N -2.074 118.320 120.400 -0.009 0.000 6.536 388 K HA 0.128 4.448 4.320 0.000 0.000 0.703 388 K C 0.202 176.768 176.600 -0.057 0.000 1.892 388 K CA 0.845 57.118 56.287 -0.023 0.000 1.651 388 K CB -1.278 31.220 32.500 -0.003 0.000 1.852 388 K HN 2.319 nan 8.250 nan 0.000 0.324 389 A N 5.271 128.037 122.820 -0.090 0.000 2.366 389 A HA 0.370 4.690 4.320 0.000 0.000 0.272 389 A C -0.299 177.158 177.584 -0.212 0.000 1.135 389 A CA -0.216 51.726 52.037 -0.159 0.000 0.804 389 A CB 0.528 19.438 19.000 -0.150 0.000 1.064 389 A HN 0.524 nan 8.150 nan 0.000 0.499 390 K N 1.494 121.655 120.400 -0.397 0.000 2.182 390 K HA 0.573 4.893 4.320 0.000 0.000 0.262 390 K C -0.223 176.101 176.600 -0.459 0.000 0.957 390 K CA -0.395 55.614 56.287 -0.464 0.000 0.842 390 K CB 1.769 33.832 32.500 -0.729 0.000 1.099 390 K HN 0.819 nan 8.250 nan 0.000 0.438 391 T N -0.781 113.644 114.554 -0.215 0.000 2.916 391 T HA 0.482 4.832 4.350 0.000 0.000 0.292 391 T C -1.127 173.592 174.700 0.031 0.000 1.055 391 T CA -0.860 61.170 62.100 -0.117 0.000 1.009 391 T CB 1.548 70.371 68.868 -0.075 0.000 1.118 391 T HN 0.771 nan 8.240 nan 0.000 0.497 392 H N 0.474 119.477 119.070 -0.112 0.000 3.129 392 H HA 0.457 5.013 4.556 0.000 0.000 0.342 392 H C -1.766 173.514 175.328 -0.081 0.000 1.092 392 H CA -1.002 55.013 56.048 -0.055 0.000 1.310 392 H CB 0.930 30.690 29.762 -0.003 0.000 1.932 392 H HN 0.676 nan 8.280 nan 0.000 0.507 393 I N 4.179 124.461 120.570 -0.479 0.000 2.291 393 I HA 0.170 4.340 4.170 0.000 0.000 0.290 393 I C 0.506 176.222 176.117 -0.668 0.000 1.050 393 I CA -0.040 61.024 61.300 -0.393 0.000 1.245 393 I CB 0.467 38.417 38.000 -0.084 0.000 1.405 393 I HN 0.535 nan 8.210 nan 0.000 0.478 394 S N 7.834 123.226 115.700 -0.513 0.000 2.523 394 S HA 0.449 4.920 4.470 0.000 0.000 0.275 394 S C -0.027 174.614 174.600 0.068 0.000 1.281 394 S CA -0.447 57.691 58.200 -0.102 0.000 1.050 394 S CB 0.483 63.858 63.200 0.291 0.000 0.937 394 S HN 0.455 nan 8.310 nan 0.000 0.492 395 R N 3.269 123.885 120.500 0.194 0.000 2.795 395 R HA 0.429 4.769 4.340 0.000 0.000 0.275 395 R C -0.757 175.667 176.300 0.207 0.000 0.981 395 R CA -0.826 55.375 56.100 0.169 0.000 0.917 395 R CB 1.118 31.408 30.300 -0.016 0.000 1.202 395 R HN 0.617 nan 8.270 nan 0.000 0.469 396 L N 2.968 124.293 121.223 0.171 0.000 2.456 396 L HA 0.191 4.531 4.340 0.000 0.000 0.272 396 L C -1.675 175.226 176.870 0.052 0.000 1.189 396 L CA -1.460 53.424 54.840 0.073 0.000 0.846 396 L CB -0.009 42.088 42.059 0.063 0.000 1.111 396 L HN 0.204 nan 8.230 nan 0.000 0.475 397 P HA -0.000 nan 4.420 nan 0.000 0.270 397 P C -2.435 174.881 177.300 0.027 0.000 1.216 397 P CA -0.660 62.460 63.100 0.033 0.000 0.788 397 P CB -0.274 31.439 31.700 0.022 0.000 0.883 398 P HA -0.008 nan 4.420 nan 0.000 0.260 398 P C 0.812 178.122 177.300 0.017 0.000 1.172 398 P CA 1.562 64.674 63.100 0.020 0.000 0.760 398 P CB -0.183 31.528 31.700 0.019 0.000 0.773 399 G N 2.331 111.140 108.800 0.016 0.000 2.258 399 G HA2 -0.174 3.786 3.960 0.000 0.000 0.274 399 G HA3 -0.174 3.786 3.960 0.000 0.000 0.274 399 G C 0.549 175.459 174.900 0.016 0.000 1.021 399 G CA 0.112 45.221 45.100 0.015 0.000 0.798 399 G HN 0.833 nan 8.290 nan 0.000 0.507 400 A N -1.310 121.521 122.820 0.019 0.000 2.280 400 A HA 0.752 5.072 4.320 0.000 0.000 0.268 400 A C 0.445 178.043 177.584 0.023 0.000 1.111 400 A CA 0.271 52.319 52.037 0.017 0.000 0.814 400 A CB 1.066 20.076 19.000 0.017 0.000 1.093 400 A HN 1.166 nan 8.150 nan 0.000 0.498 401 V N 0.930 120.856 119.914 0.020 0.000 2.334 401 V HA 0.520 4.640 4.120 0.000 0.000 0.281 401 V C 0.675 176.790 176.094 0.035 0.000 1.016 401 V CA -0.405 61.910 62.300 0.025 0.000 0.832 401 V CB 0.545 32.377 31.823 0.015 0.000 0.999 401 V HN 1.128 nan 8.190 nan 0.000 0.439 402 A N 3.749 126.603 122.820 0.056 0.000 2.520 402 A HA 0.526 4.846 4.320 0.000 0.000 0.245 402 A C 1.555 179.176 177.584 0.062 0.000 1.072 402 A CA 0.794 52.878 52.037 0.079 0.000 0.761 402 A CB -0.307 18.762 19.000 0.116 0.000 1.004 402 A HN 2.202 nan 8.150 nan 0.000 0.499 403 G N 1.006 109.840 108.800 0.057 0.000 2.205 403 G HA2 -0.242 3.718 3.960 0.000 0.000 0.261 403 G HA3 -0.242 3.718 3.960 0.000 0.000 0.261 403 G C 0.667 175.555 174.900 -0.021 0.000 0.980 403 G CA 0.761 45.873 45.100 0.020 0.000 0.632 403 G HN 0.721 nan 8.290 nan 0.000 0.533 404 Q N -0.529 119.269 119.800 -0.004 0.000 2.342 404 Q HA 0.252 4.592 4.340 0.000 0.000 0.261 404 Q C 1.353 177.347 176.000 -0.011 0.000 0.841 404 Q CA 1.197 56.989 55.803 -0.018 0.000 0.969 404 Q CB 0.960 29.692 28.738 -0.010 0.000 1.136 404 Q HN 0.916 nan 8.270 nan 0.000 0.528 405 S N -0.656 115.044 115.700 -0.001 0.000 2.726 405 S HA 0.777 5.247 4.470 0.000 0.000 0.308 405 S C -0.158 174.434 174.600 -0.013 0.000 1.115 405 S CA -0.730 57.466 58.200 -0.006 0.000 0.965 405 S CB 2.190 65.386 63.200 -0.007 0.000 1.145 405 S HN -0.117 nan 8.310 nan 0.000 0.532 406 V N 0.714 120.608 119.914 -0.032 0.000 2.588 406 V HA 0.795 4.915 4.120 0.000 0.000 0.304 406 V C 0.033 176.058 176.094 -0.115 0.000 1.042 406 V CA -0.664 61.596 62.300 -0.066 0.000 0.877 406 V CB 1.221 33.020 31.823 -0.040 0.000 0.996 406 V HN 1.225 nan 8.190 nan 0.000 0.425 407 A N 5.433 128.112 122.820 -0.235 0.000 2.305 407 A HA 0.936 5.256 4.320 0.000 0.000 0.322 407 A C -0.768 176.725 177.584 -0.152 0.000 1.187 407 A CA -0.529 51.378 52.037 -0.217 0.000 0.825 407 A CB 0.929 19.683 19.000 -0.410 0.000 1.164 407 A HN 0.949 nan 8.150 nan 0.000 0.498 408 I N 1.110 121.629 120.570 -0.084 0.000 2.692 408 I HA 0.530 4.700 4.170 0.000 0.000 0.293 408 I C -1.237 174.768 176.117 -0.186 0.000 1.200 408 I CA -0.198 61.005 61.300 -0.161 0.000 1.036 408 I CB 1.879 39.710 38.000 -0.282 0.000 1.258 408 I HN 0.880 nan 8.210 nan 0.000 0.421 409 E N 4.443 124.351 120.200 -0.487 0.000 2.433 409 E HA 0.790 5.140 4.350 0.000 0.000 0.278 409 E C -1.003 174.954 176.600 -1.071 0.000 0.976 409 E CA -1.134 54.864 56.400 -0.670 0.000 0.793 409 E CB 2.582 31.909 29.700 -0.622 0.000 1.311 409 E HN 0.785 nan 8.360 nan 0.000 0.460 410 G N -0.692 107.580 108.800 -0.880 0.000 2.550 410 G HA2 0.714 4.674 3.960 0.000 0.000 0.293 410 G HA3 0.714 4.674 3.960 0.000 0.000 0.293 410 G C -1.131 173.256 174.900 -0.854 0.000 1.402 410 G CA -0.085 44.469 45.100 -0.910 0.000 0.784 410 G HN 0.673 nan 8.290 nan 0.000 0.482 411 G N -2.079 105.950 108.800 -1.285 0.000 2.606 411 G HA2 0.825 4.785 3.960 0.000 0.000 0.300 411 G HA3 0.825 4.785 3.960 0.000 0.000 0.300 411 G C -1.262 172.913 174.900 -1.208 0.000 1.360 411 G CA 0.343 44.765 45.100 -1.131 0.000 0.783 411 G HN 1.932 nan 8.290 nan 0.000 0.484 412 V N -3.309 116.306 119.914 -0.498 0.000 2.925 412 V HA 0.821 4.941 4.120 0.000 0.000 0.311 412 V C -0.643 175.489 176.094 0.064 0.000 1.104 412 V CA -1.129 61.048 62.300 -0.205 0.000 0.954 412 V CB 1.101 32.830 31.823 -0.157 0.000 1.022 412 V HN 1.382 nan 8.190 nan 0.000 0.427 413 C N 4.626 123.934 119.300 0.013 0.000 2.441 413 C HA 0.750 5.210 4.460 0.000 0.000 0.318 413 C C -0.173 174.800 174.990 -0.028 0.000 1.222 413 C CA -0.418 58.585 59.018 -0.025 0.000 1.474 413 C CB 1.349 28.915 27.740 -0.291 0.000 2.125 413 C HN 1.186 nan 8.230 nan 0.000 0.479 414 R N 4.519 125.030 120.500 0.019 0.000 2.229 414 R HA 0.656 4.996 4.340 0.000 0.000 0.332 414 R C -1.517 174.810 176.300 0.045 0.000 0.989 414 R CA -0.552 55.563 56.100 0.026 0.000 0.842 414 R CB 0.640 30.958 30.300 0.030 0.000 1.119 414 R HN 0.689 nan 8.270 nan 0.000 0.456 415 L N 4.873 126.125 121.223 0.048 0.000 2.264 415 L HA 0.299 4.639 4.340 0.000 0.000 0.287 415 L C 0.203 177.109 176.870 0.060 0.000 1.039 415 L CA -0.066 54.815 54.840 0.068 0.000 0.829 415 L CB 1.135 43.246 42.059 0.087 0.000 1.211 415 L HN 0.521 nan 8.230 nan 0.000 0.427 416 E N 0.000 120.233 120.200 0.055 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 0.045 0.000 0.976 416 E CB 0.000 29.722 29.700 0.037 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440