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 3f0t_1_A DATA FIRST_RESID 45 DATA SEQUENCE KMPTLLRVYI DGPHGMGKTT TTQLLVALGS RDDIVYVPEP MTYWRVLGAS DATA SEQUENCE ETIANIYTTQ HRLDQGEISA GDAAVVMTSA QITMGMPYAV TDAVLAPHIG DATA SEQUENCE GEAXXXXXPP PALTLIFDRH PIAALLCYPA ARYLMGSMTP QAVLAFVALI DATA SEQUENCE PPTLPGTNIV LGALPEDRHI DRLAKRQRPG ERLDLAMLAA IRRVYGLLAN DATA SEQUENCE TVRYLQCGGS WREDWGQLSG XXXXXXXXXX XXXXXPRPHI GDTLFTLFRA DATA SEQUENCE PELLAPNGDL YNVFAWALDV LAKRLRSMHV FILDYDQSPA GCRDALLQLT DATA SEQUENCE SGMVQTHVTT PGSIPTICDL ARTFAREMG 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 45 K HA 0.000 nan 4.320 nan 0.000 0.191 45 K C 0.000 176.582 176.600 -0.030 0.000 0.988 45 K CA 0.000 56.230 56.287 -0.095 0.000 0.838 45 K CB 0.000 32.398 32.500 -0.171 0.000 1.064 46 M N 3.438 123.023 119.600 -0.026 0.000 2.245 46 M HA 0.132 4.612 4.480 0.000 0.000 0.312 46 M C -1.898 174.512 176.300 0.185 0.000 1.070 46 M CA -1.458 53.886 55.300 0.074 0.000 1.162 46 M CB -0.883 31.768 32.600 0.084 0.000 1.448 46 M HN 0.451 nan 8.290 nan 0.000 0.446 47 P HA 0.081 nan 4.420 nan 0.000 0.271 47 P C -0.438 176.935 177.300 0.122 0.000 1.233 47 P CA -0.080 63.088 63.100 0.112 0.000 0.789 47 P CB 0.013 31.748 31.700 0.059 0.000 0.951 48 T N -1.108 113.466 114.554 0.034 0.000 2.928 48 T HA 0.605 4.955 4.350 0.000 0.000 0.284 48 T C -0.328 174.355 174.700 -0.030 0.000 1.008 48 T CA -0.783 61.280 62.100 -0.062 0.000 1.057 48 T CB 1.063 69.844 68.868 -0.145 0.000 1.018 48 T HN 0.345 nan 8.240 nan 0.000 0.493 49 L N 1.941 123.145 121.223 -0.031 0.000 2.401 49 L HA 0.792 5.132 4.340 0.000 0.000 0.266 49 L C -1.698 175.170 176.870 -0.004 0.000 0.991 49 L CA -1.171 53.666 54.840 -0.005 0.000 0.818 49 L CB 1.999 44.076 42.059 0.031 0.000 1.321 49 L HN 0.775 nan 8.230 nan 0.000 0.413 50 L N 4.835 126.053 121.223 -0.009 0.000 2.316 50 L HA 0.610 4.950 4.340 0.000 0.000 0.280 50 L C -0.899 175.978 176.870 0.011 0.000 1.006 50 L CA -0.154 54.684 54.840 -0.004 0.000 0.836 50 L CB 0.956 42.994 42.059 -0.036 0.000 1.221 50 L HN 0.622 nan 8.230 nan 0.000 0.418 51 R N 4.373 124.914 120.500 0.069 0.000 2.346 51 R HA 0.738 5.078 4.340 0.000 0.000 0.311 51 R C -1.304 175.029 176.300 0.055 0.000 0.983 51 R CA -0.856 55.298 56.100 0.089 0.000 0.880 51 R CB 2.004 32.420 30.300 0.194 0.000 1.100 51 R HN 0.437 nan 8.270 nan 0.000 0.453 52 V N 4.293 124.196 119.914 -0.018 0.000 2.483 52 V HA 0.283 4.403 4.120 0.000 0.000 0.297 52 V C -1.198 174.906 176.094 0.017 0.000 1.027 52 V CA -0.919 61.401 62.300 0.032 0.000 0.855 52 V CB 1.297 33.123 31.823 0.006 0.000 0.995 52 V HN 0.627 nan 8.190 nan 0.000 0.424 53 Y N 4.565 125.007 120.300 0.237 0.000 2.417 53 Y HA 0.543 5.093 4.550 -0.000 0.000 0.336 53 Y C 0.434 176.446 175.900 0.186 0.000 0.961 53 Y CA -0.663 57.570 58.100 0.221 0.000 1.215 53 Y CB 1.162 39.718 38.460 0.161 0.000 1.120 53 Y HN 0.480 nan 8.280 nan 0.000 0.499 54 I N 4.468 125.214 120.570 0.294 0.000 2.363 54 I HA 0.087 4.257 4.170 0.000 0.000 0.292 54 I C 0.175 176.434 176.117 0.236 0.000 1.075 54 I CA 0.509 61.960 61.300 0.251 0.000 1.333 54 I CB 0.298 38.452 38.000 0.257 0.000 1.415 54 I HN 0.718 nan 8.210 nan 0.000 0.502 55 D N 3.708 124.223 120.400 0.192 0.000 2.961 55 D HA 0.689 5.329 4.640 0.000 0.000 0.257 55 D C -0.124 176.141 176.300 -0.059 0.000 1.211 55 D CA 0.270 54.342 54.000 0.121 0.000 1.066 55 D CB 2.304 43.209 40.800 0.174 0.000 1.291 55 D HN 0.608 nan 8.370 nan 0.000 0.629 56 G N 0.212 108.748 108.800 -0.440 0.000 2.592 56 G HA2 -0.085 3.875 3.960 0.000 0.000 0.684 56 G HA3 -0.085 3.875 3.960 0.000 0.000 0.684 56 G C -2.904 171.410 174.900 -0.976 0.000 1.291 56 G CA -0.918 43.547 45.100 -1.058 0.000 0.891 56 G HN 0.341 nan 8.290 nan 0.000 0.544 57 P HA 0.191 nan 4.420 nan 0.000 0.268 57 P C 0.306 177.617 177.300 0.018 0.000 1.204 57 P CA 0.066 63.101 63.100 -0.107 0.000 0.768 57 P CB 0.222 31.962 31.700 0.067 0.000 0.842 58 H N 1.516 120.729 119.070 0.238 0.000 2.679 58 H HA 0.282 4.838 4.556 0.000 0.000 0.369 58 H C 1.108 176.567 175.328 0.219 0.000 1.178 58 H CA 0.076 56.236 56.048 0.186 0.000 1.419 58 H CB -0.095 29.806 29.762 0.232 0.000 1.458 58 H HN 0.762 nan 8.280 nan 0.000 0.605 59 G N 1.574 110.435 108.800 0.101 0.000 2.157 59 G HA2 -0.268 3.692 3.960 0.000 0.000 0.239 59 G HA3 -0.268 3.692 3.960 0.000 0.000 0.239 59 G C 0.907 175.814 174.900 0.012 0.000 0.982 59 G CA 0.447 45.592 45.100 0.075 0.000 0.650 59 G HN 0.589 nan 8.290 nan 0.000 0.527 60 M N 0.231 119.659 119.600 -0.286 0.000 2.435 60 M HA 0.223 4.703 4.480 0.000 0.000 0.265 60 M C 1.974 177.983 176.300 -0.485 0.000 1.104 60 M CA 1.282 56.248 55.300 -0.557 0.000 1.140 60 M CB 0.109 32.129 32.600 -0.967 0.000 1.372 60 M HN 0.331 nan 8.290 nan 0.000 0.456 61 G N 0.726 109.267 108.800 -0.432 0.000 2.543 61 G HA2 0.348 4.308 3.960 0.000 0.000 0.267 61 G HA3 0.348 4.308 3.960 0.000 0.000 0.267 61 G C -0.791 174.102 174.900 -0.012 0.000 1.406 61 G CA -0.417 44.590 45.100 -0.156 0.000 1.048 61 G HN 0.145 nan 8.290 nan 0.000 0.548 62 K N -2.063 118.364 120.400 0.045 0.000 2.477 62 K HA 0.360 4.680 4.320 0.000 0.000 0.255 62 K C 1.018 177.646 176.600 0.047 0.000 0.952 62 K CA -0.448 55.865 56.287 0.044 0.000 0.826 62 K CB 1.595 34.123 32.500 0.046 0.000 1.331 62 K HN 0.332 nan 8.250 nan 0.000 0.437 63 T N 0.665 115.244 114.554 0.041 0.000 2.737 63 T HA -0.139 4.211 4.350 0.000 0.000 0.269 63 T C 1.390 176.105 174.700 0.025 0.000 1.040 63 T CA 2.235 64.359 62.100 0.039 0.000 1.142 63 T CB -0.159 68.730 68.868 0.034 0.000 0.861 63 T HN 0.706 nan 8.240 nan 0.000 0.456 64 T N 1.659 116.225 114.554 0.020 0.000 2.915 64 T HA -0.075 4.275 4.350 0.000 0.000 0.269 64 T C 2.249 176.949 174.700 -0.000 0.000 1.071 64 T CA 1.365 63.469 62.100 0.007 0.000 1.132 64 T CB -0.503 68.371 68.868 0.009 0.000 0.878 64 T HN 0.435 nan 8.240 nan 0.000 0.479 65 T N 1.740 116.305 114.554 0.019 0.000 2.777 65 T HA -0.091 4.259 4.350 0.000 0.000 0.266 65 T C 2.296 176.983 174.700 -0.022 0.000 1.040 65 T CA 1.480 63.593 62.100 0.021 0.000 1.141 65 T CB -0.579 68.342 68.868 0.088 0.000 0.868 65 T HN 0.378 nan 8.240 nan 0.000 0.444 66 T N 2.104 116.652 114.554 -0.011 0.000 2.777 66 T HA -0.087 4.263 4.350 0.000 0.000 0.266 66 T C 2.149 176.763 174.700 -0.144 0.000 1.040 66 T CA 0.816 62.877 62.100 -0.065 0.000 1.141 66 T CB -0.225 68.667 68.868 0.039 0.000 0.868 66 T HN 0.219 nan 8.240 nan 0.000 0.444 67 Q N 0.784 120.543 119.800 -0.069 0.000 2.170 67 Q HA 0.064 4.404 4.340 0.000 0.000 0.203 67 Q C 2.394 178.331 176.000 -0.105 0.000 0.976 67 Q CA 0.930 56.691 55.803 -0.069 0.000 0.858 67 Q CB -0.618 28.103 28.738 -0.029 0.000 0.907 67 Q HN 0.512 nan 8.270 nan 0.000 0.433 68 L N -0.183 120.977 121.223 -0.105 0.000 2.093 68 L HA -0.150 4.190 4.340 0.000 0.000 0.208 68 L C 2.309 179.075 176.870 -0.173 0.000 1.085 68 L CA 0.734 55.510 54.840 -0.107 0.000 0.755 68 L CB -0.456 41.556 42.059 -0.078 0.000 0.904 68 L HN 0.195 nan 8.230 nan 0.000 0.435 69 L N -1.068 119.983 121.223 -0.286 0.000 2.093 69 L HA -0.165 4.175 4.340 0.000 0.000 0.208 69 L C 2.509 179.060 176.870 -0.531 0.000 1.085 69 L CA 0.704 55.248 54.840 -0.493 0.000 0.755 69 L CB -0.537 40.999 42.059 -0.871 0.000 0.904 69 L HN 0.072 nan 8.230 nan 0.000 0.435 70 V N 0.199 119.854 119.914 -0.430 0.000 2.427 70 V HA -0.250 3.870 4.120 0.000 0.000 0.248 70 V C 2.758 178.795 176.094 -0.094 0.000 1.051 70 V CA 1.718 63.913 62.300 -0.174 0.000 1.048 70 V CB -0.788 31.001 31.823 -0.058 0.000 0.666 70 V HN 0.464 nan 8.190 nan 0.000 0.456 71 A N -0.275 122.482 122.820 -0.105 0.000 1.930 71 A HA -0.116 4.204 4.320 0.000 0.000 0.217 71 A C 2.190 179.734 177.584 -0.068 0.000 1.175 71 A CA 1.321 53.317 52.037 -0.068 0.000 0.627 71 A CB -0.469 18.493 19.000 -0.063 0.000 0.815 71 A HN 0.374 nan 8.150 nan 0.000 0.443 72 L N -0.282 120.884 121.223 -0.096 0.000 2.013 72 L HA -0.182 4.158 4.340 0.000 0.000 0.212 72 L C 2.539 179.377 176.870 -0.054 0.000 1.073 72 L CA 2.273 57.066 54.840 -0.080 0.000 0.753 72 L CB -1.782 40.215 42.059 -0.103 0.000 0.890 72 L HN 0.478 nan 8.230 nan 0.000 0.432 73 G N -2.177 106.599 108.800 -0.040 0.000 2.776 73 G HA2 -0.102 3.858 3.960 0.000 0.000 0.209 73 G HA3 -0.102 3.858 3.960 0.000 0.000 0.209 73 G C 1.649 176.541 174.900 -0.013 0.000 1.145 73 G CA 0.628 45.723 45.100 -0.008 0.000 0.791 73 G HN 0.366 nan 8.290 nan 0.000 0.530 74 S N 0.345 116.032 115.700 -0.021 0.000 2.382 74 S HA -0.054 4.416 4.470 0.000 0.000 0.228 74 S C 1.555 176.143 174.600 -0.020 0.000 1.027 74 S CA 0.519 58.708 58.200 -0.018 0.000 0.991 74 S CB -0.053 63.134 63.200 -0.021 0.000 0.823 74 S HN 0.711 nan 8.310 nan 0.000 0.469 75 R N 1.802 122.287 120.500 -0.025 0.000 2.539 75 R HA 0.225 4.565 4.340 0.000 0.000 0.275 75 R C -0.045 176.238 176.300 -0.028 0.000 1.077 75 R CA 0.166 56.251 56.100 -0.025 0.000 1.097 75 R CB 0.002 30.285 30.300 -0.027 0.000 1.018 75 R HN 0.121 nan 8.270 nan 0.000 0.483 76 D N 0.396 120.781 120.400 -0.026 0.000 2.392 76 D HA -0.167 4.473 4.640 0.000 0.000 0.228 76 D C 0.455 176.734 176.300 -0.035 0.000 1.003 76 D CA 0.645 54.627 54.000 -0.029 0.000 0.917 76 D CB -0.042 40.743 40.800 -0.024 0.000 0.890 76 D HN 0.712 nan 8.370 nan 0.000 0.532 77 D N 0.457 120.836 120.400 -0.035 0.000 2.339 77 D HA 0.008 4.648 4.640 0.000 0.000 0.217 77 D C 0.404 176.675 176.300 -0.049 0.000 1.050 77 D CA -0.092 53.886 54.000 -0.038 0.000 0.856 77 D CB 0.460 41.240 40.800 -0.033 0.000 0.922 77 D HN 0.306 nan 8.370 nan 0.000 0.518 78 I N 0.655 121.194 120.570 -0.052 0.000 2.607 78 I HA 0.281 4.451 4.170 0.000 0.000 0.290 78 I C -1.185 174.894 176.117 -0.063 0.000 1.129 78 I CA -1.135 60.128 61.300 -0.062 0.000 1.042 78 I CB 2.843 40.812 38.000 -0.052 0.000 1.242 78 I HN -0.320 nan 8.210 nan 0.000 0.421 79 V N 5.218 125.075 119.914 -0.096 0.000 2.656 79 V HA 0.336 4.456 4.120 0.000 0.000 0.307 79 V C -1.305 174.720 176.094 -0.114 0.000 1.051 79 V CA -0.802 61.436 62.300 -0.103 0.000 0.893 79 V CB 2.177 33.906 31.823 -0.157 0.000 0.999 79 V HN 0.549 nan 8.190 nan 0.000 0.426 80 Y N 4.365 124.553 120.300 -0.186 0.000 2.369 80 Y HA 0.611 5.162 4.550 0.000 0.000 0.337 80 Y C -0.260 175.519 175.900 -0.202 0.000 0.961 80 Y CA -0.855 57.132 58.100 -0.189 0.000 1.186 80 Y CB 1.590 39.988 38.460 -0.103 0.000 1.139 80 Y HN 0.402 nan 8.280 nan 0.000 0.494 81 V N 10.088 129.527 119.914 -0.792 0.000 2.322 81 V HA 0.242 4.362 4.120 0.000 0.000 0.258 81 V C -1.872 173.704 176.094 -0.863 0.000 1.074 81 V CA -1.613 60.230 62.300 -0.761 0.000 0.909 81 V CB -0.066 31.237 31.823 -0.866 0.000 1.090 81 V HN 0.685 nan 8.190 nan 0.000 0.486 82 P HA 0.101 nan 4.420 nan 0.000 0.274 82 P C -0.134 177.141 177.300 -0.042 0.000 1.260 82 P CA -0.465 62.418 63.100 -0.363 0.000 0.793 82 P CB 0.741 32.428 31.700 -0.022 0.000 1.048 83 E N 1.336 121.568 120.200 0.052 0.000 2.376 83 E HA 0.117 4.467 4.350 0.000 0.000 0.266 83 E C -1.830 174.663 176.600 -0.179 0.000 1.009 83 E CA -1.920 54.507 56.400 0.045 0.000 0.902 83 E CB -0.178 29.608 29.700 0.143 0.000 0.972 83 E HN 0.301 nan 8.360 nan 0.000 0.439 84 P HA -0.037 nan 4.420 nan 0.000 0.228 84 P C 0.356 177.052 177.300 -1.006 0.000 1.748 84 P CA -0.104 62.581 63.100 -0.690 0.000 0.909 84 P CB 0.110 31.345 31.700 -0.775 0.000 1.882 85 M N 1.512 120.744 119.600 -0.613 0.000 2.149 85 M HA -0.124 4.356 4.480 0.000 0.000 0.261 85 M C 1.531 177.742 176.300 -0.149 0.000 1.064 85 M CA 2.150 57.288 55.300 -0.271 0.000 1.102 85 M CB -1.525 31.067 32.600 -0.014 0.000 1.369 85 M HN -0.066 nan 8.290 nan 0.000 0.408 86 T N -0.806 113.645 114.554 -0.171 0.000 2.833 86 T HA -0.176 4.174 4.350 0.000 0.000 0.269 86 T C 1.493 176.119 174.700 -0.123 0.000 1.054 86 T CA 1.596 63.629 62.100 -0.112 0.000 1.135 86 T CB -0.600 68.203 68.868 -0.108 0.000 0.869 86 T HN 0.533 nan 8.240 nan 0.000 0.466 87 Y N 0.554 120.663 120.300 -0.318 0.000 2.163 87 Y HA -0.135 4.415 4.550 0.000 0.000 0.288 87 Y C 2.020 177.886 175.900 -0.058 0.000 1.136 87 Y CA 1.156 59.100 58.100 -0.260 0.000 1.147 87 Y CB -0.264 37.946 38.460 -0.417 0.000 0.987 87 Y HN 0.205 nan 8.280 nan 0.000 0.509 88 W N 0.519 121.802 121.300 -0.027 0.000 2.388 88 W HA -0.079 4.581 4.660 -0.000 0.000 0.294 88 W C 2.346 178.798 176.519 -0.112 0.000 1.212 88 W CA 1.233 58.537 57.345 -0.068 0.000 1.271 88 W CB -0.978 28.478 29.460 -0.008 0.000 1.126 88 W HN 0.137 nan 8.180 nan 0.000 0.535 89 R N -0.868 119.709 120.500 0.128 0.000 2.127 89 R HA 0.032 4.372 4.340 0.000 0.000 0.217 89 R C 1.701 177.984 176.300 -0.028 0.000 1.074 89 R CA 1.227 57.356 56.100 0.049 0.000 0.991 89 R CB -0.110 30.219 30.300 0.048 0.000 0.895 89 R HN 0.072 nan 8.270 nan 0.000 0.450 90 V N -0.465 119.398 119.914 -0.086 0.000 3.279 90 V HA -0.003 4.117 4.120 0.000 0.000 0.213 90 V C 1.906 177.887 176.094 -0.188 0.000 1.335 90 V CA 0.062 62.296 62.300 -0.111 0.000 1.317 90 V CB -0.258 31.519 31.823 -0.078 0.000 1.209 90 V HN 0.048 nan 8.190 nan 0.000 0.525 91 L N 1.287 122.353 121.223 -0.261 0.000 1.989 91 L HA -0.068 4.272 4.340 0.000 0.000 0.211 91 L C 2.561 179.105 176.870 -0.544 0.000 1.071 91 L CA 2.381 57.025 54.840 -0.326 0.000 0.749 91 L CB -1.129 40.802 42.059 -0.214 0.000 0.890 91 L HN 0.535 nan 8.230 nan 0.000 0.431 92 G N -1.112 106.984 108.800 -1.174 0.000 2.408 92 G HA2 0.314 4.274 3.960 0.000 0.000 0.215 92 G HA3 0.314 4.274 3.960 0.000 0.000 0.215 92 G C 0.438 175.128 174.900 -0.351 0.000 1.156 92 G CA 0.748 45.251 45.100 -0.995 0.000 0.793 92 G HN 0.528 nan 8.290 nan 0.000 0.535 93 A N -1.377 121.277 122.820 -0.277 0.000 2.483 93 A HA 0.641 4.961 4.320 0.000 0.000 0.294 93 A C -0.741 176.786 177.584 -0.095 0.000 1.077 93 A CA 0.059 52.022 52.037 -0.124 0.000 0.633 93 A CB 0.311 19.272 19.000 -0.065 0.000 1.318 93 A HN 0.563 nan 8.150 nan 0.000 0.455 94 S N 0.953 116.622 115.700 -0.052 0.000 2.452 94 S HA 0.469 4.939 4.470 0.000 0.000 0.284 94 S C -0.297 174.296 174.600 -0.011 0.000 1.171 94 S CA 0.090 58.270 58.200 -0.032 0.000 1.064 94 S CB -0.196 62.990 63.200 -0.024 0.000 0.967 94 S HN 0.740 nan 8.310 nan 0.000 0.484 95 E N 3.195 123.396 120.200 0.002 0.000 2.197 95 E HA -0.154 4.196 4.350 0.000 0.000 0.184 95 E C 0.886 177.500 176.600 0.023 0.000 1.439 95 E CA 0.948 57.362 56.400 0.023 0.000 0.688 95 E CB -2.303 27.408 29.700 0.017 0.000 1.090 95 E HN 0.787 nan 8.360 nan 0.000 0.341 96 T N -0.093 114.477 114.554 0.025 0.000 2.720 96 T HA -0.116 4.234 4.350 0.000 0.000 0.268 96 T C 2.048 176.732 174.700 -0.027 0.000 1.037 96 T CA 1.378 63.472 62.100 -0.009 0.000 1.144 96 T CB 0.008 68.859 68.868 -0.027 0.000 0.864 96 T HN 0.380 nan 8.240 nan 0.000 0.444 97 I N 1.291 121.857 120.570 -0.007 0.000 2.226 97 I HA -0.187 3.983 4.170 0.000 0.000 0.245 97 I C 2.952 179.157 176.117 0.145 0.000 1.100 97 I CA 1.086 62.410 61.300 0.039 0.000 1.374 97 I CB -0.527 37.497 38.000 0.041 0.000 1.057 97 I HN 0.202 nan 8.210 nan 0.000 0.413 98 A N 1.036 123.909 122.820 0.087 0.000 1.883 98 A HA -0.304 4.016 4.320 0.000 0.000 0.217 98 A C 2.066 179.703 177.584 0.089 0.000 1.186 98 A CA 2.494 54.582 52.037 0.086 0.000 0.624 98 A CB -0.934 18.091 19.000 0.041 0.000 0.822 98 A HN 0.496 nan 8.150 nan 0.000 0.444 99 N N 0.130 118.859 118.700 0.049 0.000 2.104 99 N HA -0.127 4.613 4.740 0.000 0.000 0.190 99 N C 1.486 177.007 175.510 0.018 0.000 1.024 99 N CA 1.971 55.038 53.050 0.029 0.000 0.853 99 N CB -0.405 38.087 38.487 0.009 0.000 1.008 99 N HN 0.541 nan 8.380 nan 0.000 0.424 100 I N -0.709 119.853 120.570 -0.012 0.000 2.127 100 I HA -0.316 3.854 4.170 0.000 0.000 0.241 100 I C 1.539 177.572 176.117 -0.140 0.000 1.075 100 I CA 1.298 62.531 61.300 -0.112 0.000 1.334 100 I CB -0.426 37.436 38.000 -0.229 0.000 1.040 100 I HN 0.193 nan 8.210 nan 0.000 0.405 101 Y N 0.597 120.895 120.300 -0.003 0.000 2.293 101 Y HA -0.195 4.355 4.550 0.000 0.000 0.291 101 Y C 2.829 178.758 175.900 0.048 0.000 1.137 101 Y CA 1.509 59.622 58.100 0.021 0.000 1.202 101 Y CB -0.812 37.651 38.460 0.005 0.000 0.990 101 Y HN 0.118 nan 8.280 nan 0.000 0.537 102 T N -1.114 113.538 114.554 0.164 0.000 2.777 102 T HA -0.154 4.196 4.350 0.000 0.000 0.266 102 T C 1.926 176.703 174.700 0.128 0.000 1.040 102 T CA 1.888 64.068 62.100 0.133 0.000 1.141 102 T CB -0.472 68.446 68.868 0.084 0.000 0.868 102 T HN 0.344 nan 8.240 nan 0.000 0.444 103 T N 1.717 116.313 114.554 0.070 0.000 2.708 103 T HA -0.159 4.191 4.350 0.000 0.000 0.266 103 T C 2.102 176.823 174.700 0.036 0.000 1.037 103 T CA 1.496 63.620 62.100 0.040 0.000 1.146 103 T CB -0.311 68.562 68.868 0.009 0.000 0.865 103 T HN 0.292 nan 8.240 nan 0.000 0.435 104 Q N 0.469 120.285 119.800 0.027 0.000 2.050 104 Q HA -0.159 4.182 4.340 0.000 0.000 0.202 104 Q C 1.998 178.033 176.000 0.058 0.000 0.980 104 Q CA 2.003 57.817 55.803 0.017 0.000 0.840 104 Q CB -0.513 28.217 28.738 -0.014 0.000 0.898 104 Q HN 0.736 nan 8.270 nan 0.000 0.424 105 H N -0.077 119.011 119.070 0.030 0.000 2.319 105 H HA -0.047 4.509 4.556 0.000 0.000 0.297 105 H C 1.733 177.073 175.328 0.020 0.000 1.097 105 H CA 2.194 58.264 56.048 0.037 0.000 1.285 105 H CB 0.128 29.923 29.762 0.054 0.000 1.368 105 H HN 0.185 nan 8.280 nan 0.000 0.495 106 R N -0.474 120.038 120.500 0.020 0.000 2.115 106 R HA -0.086 4.254 4.340 0.000 0.000 0.230 106 R C 2.260 178.519 176.300 -0.067 0.000 1.111 106 R CA 1.136 57.214 56.100 -0.038 0.000 0.976 106 R CB -0.378 29.943 30.300 0.034 0.000 0.870 106 R HN 0.335 nan 8.270 nan 0.000 0.445 107 L N 1.530 122.726 121.223 -0.046 0.000 2.072 107 L HA -0.104 4.236 4.340 0.000 0.000 0.205 107 L C 1.370 178.198 176.870 -0.070 0.000 1.079 107 L CA 1.897 56.709 54.840 -0.045 0.000 0.752 107 L CB -0.381 41.660 42.059 -0.030 0.000 0.906 107 L HN -0.014 nan 8.230 nan 0.000 0.436 108 D N -0.654 119.689 120.400 -0.094 0.000 2.144 108 D HA -0.170 4.470 4.640 0.000 0.000 0.199 108 D C 1.998 178.218 176.300 -0.133 0.000 0.984 108 D CA 0.991 54.928 54.000 -0.105 0.000 0.834 108 D CB -0.094 40.644 40.800 -0.105 0.000 0.955 108 D HN 0.457 nan 8.370 nan 0.000 0.465 109 Q N -0.432 119.248 119.800 -0.200 0.000 2.472 109 Q HA 0.101 4.441 4.340 0.000 0.000 0.208 109 Q C 1.320 177.264 176.000 -0.095 0.000 0.958 109 Q CA 0.751 56.452 55.803 -0.171 0.000 0.932 109 Q CB 0.443 29.038 28.738 -0.238 0.000 1.007 109 Q HN 0.387 nan 8.270 nan 0.000 0.508 110 G N 1.253 110.006 108.800 -0.078 0.000 2.136 110 G HA2 -0.310 3.650 3.960 0.000 0.000 0.242 110 G HA3 -0.310 3.650 3.960 0.000 0.000 0.242 110 G C 0.656 175.534 174.900 -0.037 0.000 0.989 110 G CA 0.598 45.669 45.100 -0.049 0.000 0.682 110 G HN 0.443 nan 8.290 nan 0.000 0.522 111 E N -0.561 119.615 120.200 -0.040 0.000 2.285 111 E HA 0.185 4.535 4.350 0.000 0.000 0.194 111 E C 1.511 178.104 176.600 -0.012 0.000 0.997 111 E CA 1.135 57.523 56.400 -0.021 0.000 0.845 111 E CB 0.142 29.834 29.700 -0.014 0.000 0.782 111 E HN 0.908 nan 8.360 nan 0.000 0.491 112 I N -2.704 117.858 120.570 -0.015 0.000 2.969 112 I HA 0.391 4.561 4.170 0.000 0.000 0.307 112 I C -0.028 176.082 176.117 -0.011 0.000 1.149 112 I CA -1.282 60.014 61.300 -0.008 0.000 1.008 112 I CB 2.065 40.064 38.000 -0.001 0.000 1.232 112 I HN -0.230 nan 8.210 nan 0.000 0.435 113 S N 2.660 118.356 115.700 -0.006 0.000 2.645 113 S HA 0.576 5.046 4.470 0.000 0.000 0.266 113 S C 1.164 175.761 174.600 -0.006 0.000 1.258 113 S CA -0.060 58.136 58.200 -0.007 0.000 0.990 113 S CB 1.569 64.767 63.200 -0.003 0.000 0.967 113 S HN 1.021 nan 8.310 nan 0.000 0.556 114 A N 1.325 124.142 122.820 -0.006 0.000 1.933 114 A HA 0.155 4.475 4.320 0.000 0.000 0.218 114 A C 2.147 179.734 177.584 0.005 0.000 1.175 114 A CA 1.612 53.646 52.037 -0.004 0.000 0.628 114 A CB -1.775 17.222 19.000 -0.006 0.000 0.814 114 A HN 1.123 nan 8.150 nan 0.000 0.444 115 G N -0.076 108.727 108.800 0.006 0.000 2.421 115 G HA2 -0.227 3.733 3.960 0.000 0.000 0.216 115 G HA3 -0.227 3.733 3.960 0.000 0.000 0.216 115 G C 1.161 176.067 174.900 0.010 0.000 1.171 115 G CA 1.117 46.223 45.100 0.009 0.000 0.775 115 G HN 0.491 nan 8.290 nan 0.000 0.543 116 D N 1.182 121.586 120.400 0.007 0.000 2.117 116 D HA -0.073 4.567 4.640 0.000 0.000 0.197 116 D C 2.836 179.143 176.300 0.011 0.000 0.987 116 D CA 1.234 55.239 54.000 0.009 0.000 0.829 116 D CB -0.335 40.469 40.800 0.007 0.000 0.961 116 D HN 0.320 nan 8.370 nan 0.000 0.460 117 A N 1.480 124.305 122.820 0.008 0.000 1.877 117 A HA -0.055 4.265 4.320 0.000 0.000 0.216 117 A C 2.397 179.991 177.584 0.017 0.000 1.186 117 A CA 2.252 54.294 52.037 0.008 0.000 0.620 117 A CB -0.764 18.236 19.000 0.000 0.000 0.822 117 A HN 0.239 nan 8.150 nan 0.000 0.443 118 A N -0.622 122.211 122.820 0.021 0.000 1.908 118 A HA -0.043 4.277 4.320 0.000 0.000 0.218 118 A C 2.238 179.844 177.584 0.036 0.000 1.181 118 A CA 1.890 53.947 52.037 0.034 0.000 0.627 118 A CB -0.967 18.052 19.000 0.032 0.000 0.818 118 A HN 0.407 nan 8.150 nan 0.000 0.445 119 V N -0.526 119.404 119.914 0.027 0.000 2.343 119 V HA -0.221 3.899 4.120 0.000 0.000 0.247 119 V C 2.575 178.691 176.094 0.037 0.000 1.051 119 V CA 1.982 64.299 62.300 0.028 0.000 1.036 119 V CB -0.590 31.245 31.823 0.020 0.000 0.654 119 V HN 0.391 nan 8.190 nan 0.000 0.451 120 V N -0.770 119.162 119.914 0.030 0.000 2.307 120 V HA -0.256 3.864 4.120 0.000 0.000 0.245 120 V C 2.497 178.612 176.094 0.035 0.000 1.045 120 V CA 1.786 64.103 62.300 0.028 0.000 1.024 120 V CB -0.561 31.272 31.823 0.016 0.000 0.651 120 V HN 0.392 nan 8.190 nan 0.000 0.449 121 M N -0.185 119.438 119.600 0.037 0.000 2.117 121 M HA -0.148 4.332 4.480 0.000 0.000 0.262 121 M C 2.272 178.639 176.300 0.112 0.000 1.065 121 M CA 2.008 57.336 55.300 0.047 0.000 1.114 121 M CB -1.750 30.878 32.600 0.047 0.000 1.361 121 M HN 0.405 nan 8.290 nan 0.000 0.408 122 T N 0.564 115.205 114.554 0.146 0.000 2.674 122 T HA -0.093 4.257 4.350 0.000 0.000 0.265 122 T C 2.123 176.983 174.700 0.266 0.000 1.039 122 T CA 1.888 64.143 62.100 0.259 0.000 1.150 122 T CB -0.238 68.702 68.868 0.120 0.000 0.864 122 T HN 0.353 nan 8.240 nan 0.000 0.427 123 S N 1.389 117.176 115.700 0.146 0.000 2.370 123 S HA -0.055 4.415 4.470 0.000 0.000 0.226 123 S C 2.562 177.216 174.600 0.090 0.000 1.033 123 S CA 1.007 59.277 58.200 0.116 0.000 1.011 123 S CB -0.570 62.672 63.200 0.070 0.000 0.852 123 S HN 0.588 nan 8.310 nan 0.000 0.457 124 A N 1.163 124.015 122.820 0.055 0.000 1.933 124 A HA -0.109 4.212 4.320 0.000 0.000 0.218 124 A C 2.121 179.686 177.584 -0.031 0.000 1.175 124 A CA 1.093 53.131 52.037 0.001 0.000 0.628 124 A CB -0.438 18.541 19.000 -0.034 0.000 0.814 124 A HN 0.330 nan 8.150 nan 0.000 0.444 125 Q N -0.429 119.365 119.800 -0.011 0.000 2.224 125 Q HA -0.013 4.327 4.340 0.000 0.000 0.203 125 Q C 2.008 177.916 176.000 -0.152 0.000 0.970 125 Q CA 0.940 56.669 55.803 -0.124 0.000 0.865 125 Q CB -0.325 28.305 28.738 -0.181 0.000 0.922 125 Q HN 0.790 nan 8.270 nan 0.000 0.445 126 I N 0.171 120.736 120.570 -0.008 0.000 2.252 126 I HA -0.245 3.925 4.170 0.000 0.000 0.245 126 I C 1.997 178.159 176.117 0.074 0.000 1.102 126 I CA 1.191 62.518 61.300 0.045 0.000 1.385 126 I CB -0.227 37.870 38.000 0.161 0.000 1.064 126 I HN 0.137 nan 8.210 nan 0.000 0.414 127 T N 0.742 115.356 114.554 0.099 0.000 2.737 127 T HA -0.137 4.213 4.350 0.000 0.000 0.265 127 T C 1.972 176.836 174.700 0.273 0.000 1.038 127 T CA 1.161 63.385 62.100 0.207 0.000 1.144 127 T CB -0.089 68.858 68.868 0.133 0.000 0.866 127 T HN 0.141 nan 8.240 nan 0.000 0.434 128 M N 1.091 120.720 119.600 0.048 0.000 2.108 128 M HA -0.006 4.474 4.480 0.000 0.000 0.261 128 M C 2.703 179.099 176.300 0.159 0.000 1.066 128 M CA 1.570 56.817 55.300 -0.088 0.000 1.107 128 M CB -1.600 30.757 32.600 -0.405 0.000 1.356 128 M HN 0.402 nan 8.290 nan 0.000 0.406 129 G N -0.836 108.000 108.800 0.060 0.000 2.712 129 G HA2 -0.087 3.873 3.960 0.000 0.000 0.212 129 G HA3 -0.087 3.873 3.960 0.000 0.000 0.212 129 G C 1.454 176.354 174.900 0.001 0.000 1.142 129 G CA 0.519 45.680 45.100 0.101 0.000 0.789 129 G HN 0.372 nan 8.290 nan 0.000 0.535 130 M N 2.060 121.641 119.600 -0.032 0.000 2.089 130 M HA -0.016 4.464 4.480 0.000 0.000 0.257 130 M C -0.459 175.683 176.300 -0.263 0.000 1.071 130 M CA 1.653 56.878 55.300 -0.124 0.000 1.096 130 M CB -1.148 31.365 32.600 -0.145 0.000 1.330 130 M HN 0.049 nan 8.290 nan 0.000 0.403 131 P HA -0.120 nan 4.420 nan 0.000 0.217 131 P C 0.884 178.191 177.300 0.011 0.000 1.150 131 P CA 1.429 64.304 63.100 -0.375 0.000 0.832 131 P CB -0.337 31.026 31.700 -0.563 0.000 0.787 132 Y N -0.174 120.191 120.300 0.108 0.000 2.220 132 Y HA 0.014 4.564 4.550 0.000 0.000 0.291 132 Y C 2.594 178.489 175.900 -0.009 0.000 1.129 132 Y CA 0.546 58.685 58.100 0.066 0.000 1.161 132 Y CB -1.828 36.657 38.460 0.043 0.000 0.997 132 Y HN -0.107 nan 8.280 nan 0.000 0.522 133 A N -0.451 122.450 122.820 0.135 0.000 1.898 133 A HA -0.119 4.201 4.320 0.000 0.000 0.216 133 A C 2.496 180.104 177.584 0.041 0.000 1.181 133 A CA 1.715 53.786 52.037 0.057 0.000 0.620 133 A CB -1.238 17.788 19.000 0.043 0.000 0.819 133 A HN 0.290 nan 8.150 nan 0.000 0.442 134 V N -0.388 119.544 119.914 0.029 0.000 2.427 134 V HA -0.171 3.949 4.120 0.000 0.000 0.248 134 V C 2.562 178.703 176.094 0.078 0.000 1.051 134 V CA 2.852 65.170 62.300 0.030 0.000 1.048 134 V CB -0.766 31.047 31.823 -0.018 0.000 0.666 134 V HN 0.620 nan 8.190 nan 0.000 0.456 135 T N -0.157 114.475 114.554 0.131 0.000 2.708 135 T HA -0.209 4.141 4.350 0.000 0.000 0.266 135 T C 1.786 176.556 174.700 0.116 0.000 1.037 135 T CA 1.800 64.004 62.100 0.173 0.000 1.146 135 T CB -0.449 68.559 68.868 0.234 0.000 0.865 135 T HN 0.697 nan 8.240 nan 0.000 0.435 136 D N 1.147 121.580 120.400 0.055 0.000 2.117 136 D HA -0.094 4.546 4.640 0.000 0.000 0.197 136 D C 2.337 178.660 176.300 0.040 0.000 0.987 136 D CA 1.310 55.313 54.000 0.006 0.000 0.829 136 D CB -0.113 40.639 40.800 -0.080 0.000 0.961 136 D HN 0.368 nan 8.370 nan 0.000 0.460 137 A N 0.791 123.636 122.820 0.042 0.000 1.902 137 A HA -0.142 4.178 4.320 0.000 0.000 0.217 137 A C 2.581 180.202 177.584 0.061 0.000 1.181 137 A CA 2.384 54.447 52.037 0.043 0.000 0.623 137 A CB -0.848 18.174 19.000 0.036 0.000 0.818 137 A HN 0.321 nan 8.150 nan 0.000 0.443 138 V N -2.871 117.095 119.914 0.087 0.000 2.649 138 V HA -0.024 4.096 4.120 0.000 0.000 0.248 138 V C 2.209 178.417 176.094 0.190 0.000 1.054 138 V CA 1.582 63.953 62.300 0.118 0.000 1.073 138 V CB -0.708 31.187 31.823 0.120 0.000 0.699 138 V HN 0.308 nan 8.190 nan 0.000 0.463 139 L N 1.622 122.955 121.223 0.184 0.000 2.131 139 L HA 0.300 4.640 4.340 0.000 0.000 0.206 139 L C 2.680 179.677 176.870 0.210 0.000 1.087 139 L CA 1.995 56.980 54.840 0.240 0.000 0.767 139 L CB -1.096 41.086 42.059 0.205 0.000 0.917 139 L HN 0.285 nan 8.230 nan 0.000 0.441 140 A N 0.577 123.470 122.820 0.123 0.000 1.929 140 A HA -0.232 4.088 4.320 0.000 0.000 0.221 140 A C 0.076 177.690 177.584 0.051 0.000 1.211 140 A CA 2.510 54.595 52.037 0.080 0.000 0.657 140 A CB -2.267 16.761 19.000 0.046 0.000 0.827 140 A HN 0.465 nan 8.150 nan 0.000 0.462 141 P HA -0.111 nan 4.420 nan 0.000 0.225 141 P C 0.877 178.073 177.300 -0.174 0.000 1.148 141 P CA 1.132 64.162 63.100 -0.116 0.000 0.779 141 P CB -0.149 31.432 31.700 -0.199 0.000 0.780 142 H N -1.650 117.453 119.070 0.055 0.000 2.551 142 H HA 0.108 4.664 4.556 0.000 0.000 0.266 142 H C 0.669 176.038 175.328 0.069 0.000 0.964 142 H CA 0.269 56.352 56.048 0.059 0.000 1.180 142 H CB 0.255 30.053 29.762 0.060 0.000 1.408 142 H HN 0.102 nan 8.280 nan 0.000 0.563 143 I N 1.686 122.352 120.570 0.160 0.000 2.352 143 I HA 0.179 4.349 4.170 0.000 0.000 0.290 143 I C 1.317 177.500 176.117 0.111 0.000 1.036 143 I CA -0.063 61.320 61.300 0.138 0.000 1.336 143 I CB 0.824 38.903 38.000 0.132 0.000 1.407 143 I HN 0.032 nan 8.210 nan 0.000 0.497 144 G N 4.404 113.278 108.800 0.125 0.000 2.736 144 G HA2 0.626 4.586 3.960 0.000 0.000 0.229 144 G HA3 0.626 4.586 3.960 0.000 0.000 0.229 144 G C 0.148 175.123 174.900 0.125 0.000 1.380 144 G CA -0.493 44.679 45.100 0.120 0.000 1.040 144 G HN 0.702 nan 8.290 nan 0.000 0.568 145 G N -1.217 107.665 108.800 0.137 0.000 2.616 145 G HA2 0.447 4.407 3.960 0.000 0.000 0.268 145 G HA3 0.447 4.407 3.960 0.000 0.000 0.268 145 G C -0.121 174.869 174.900 0.150 0.000 1.213 145 G CA -0.380 44.798 45.100 0.131 0.000 0.926 145 G HN 0.556 nan 8.290 nan 0.000 0.523 146 E N -0.660 119.610 120.200 0.117 0.000 2.437 146 E HA 0.330 4.680 4.350 0.000 0.000 0.263 146 E C 0.623 177.269 176.600 0.077 0.000 1.030 146 E CA 0.192 56.640 56.400 0.080 0.000 0.934 146 E CB 0.740 30.486 29.700 0.076 0.000 0.943 146 E HN 0.550 nan 8.360 nan 0.000 0.444 154 P HA 0.436 nan 4.420 nan 0.000 0.343 154 P C -3.090 174.195 177.300 -0.026 0.000 1.805 154 P CA -0.775 62.311 63.100 -0.023 0.000 1.464 154 P CB 2.058 33.746 31.700 -0.019 0.000 1.848 155 P HA 0.015 nan 4.420 nan 0.000 0.264 155 P C 0.741 178.025 177.300 -0.027 0.000 1.183 155 P CA -0.033 63.045 63.100 -0.036 0.000 0.763 155 P CB 0.877 32.551 31.700 -0.043 0.000 0.807 156 A N 3.437 126.246 122.820 -0.018 0.000 2.019 156 A HA -0.032 4.288 4.320 0.000 0.000 0.219 156 A C 0.965 178.536 177.584 -0.023 0.000 1.164 156 A CA 1.241 53.271 52.037 -0.012 0.000 0.644 156 A CB -0.491 18.509 19.000 0.001 0.000 0.805 156 A HN 0.580 nan 8.150 nan 0.000 0.449 157 L N -2.469 118.736 121.223 -0.029 0.000 2.505 157 L HA 0.556 4.896 4.340 0.000 0.000 0.259 157 L C -1.296 175.543 176.870 -0.051 0.000 0.952 157 L CA 0.072 54.886 54.840 -0.043 0.000 0.840 157 L CB 2.267 44.299 42.059 -0.045 0.000 1.358 157 L HN -0.090 nan 8.230 nan 0.000 0.409 158 T N 5.199 119.713 114.554 -0.068 0.000 2.840 158 T HA 0.614 4.964 4.350 0.000 0.000 0.287 158 T C -0.761 173.862 174.700 -0.129 0.000 0.991 158 T CA -0.247 61.805 62.100 -0.079 0.000 0.964 158 T CB 0.880 69.706 68.868 -0.070 0.000 0.954 158 T HN 0.445 nan 8.240 nan 0.000 0.438 159 L N 4.537 125.657 121.223 -0.171 0.000 2.280 159 L HA 0.585 4.925 4.340 0.000 0.000 0.287 159 L C -0.453 176.174 176.870 -0.405 0.000 1.023 159 L CA -0.761 53.855 54.840 -0.374 0.000 0.819 159 L CB 1.187 42.947 42.059 -0.497 0.000 1.212 159 L HN 0.530 nan 8.230 nan 0.000 0.420 160 I N 3.609 123.952 120.570 -0.378 0.000 2.328 160 I HA 0.321 4.491 4.170 0.000 0.000 0.287 160 I C -0.621 175.291 176.117 -0.341 0.000 1.012 160 I CA -0.311 60.880 61.300 -0.182 0.000 1.195 160 I CB 0.886 38.925 38.000 0.065 0.000 1.350 160 I HN 0.325 nan 8.210 nan 0.000 0.464 161 F N 3.566 123.355 119.950 -0.269 0.000 2.397 161 F HA 0.256 4.783 4.527 -0.000 0.000 0.331 161 F C 0.815 176.540 175.800 -0.125 0.000 1.090 161 F CA -0.756 57.068 58.000 -0.293 0.000 1.065 161 F CB 0.761 39.581 39.000 -0.299 0.000 1.184 161 F HN 0.371 nan 8.300 nan 0.000 0.499 162 D N 4.331 124.744 120.400 0.022 0.000 2.453 162 D HA 0.250 4.890 4.640 0.000 0.000 0.223 162 D C -0.068 176.352 176.300 0.200 0.000 1.183 162 D CA 0.231 54.309 54.000 0.130 0.000 0.933 162 D CB -0.070 40.771 40.800 0.069 0.000 1.038 162 D HN 0.564 nan 8.370 nan 0.000 0.513 163 R N 1.238 121.850 120.500 0.187 0.000 1.324 163 R HA -0.173 4.167 4.340 0.000 0.000 0.434 163 R C -0.428 175.843 176.300 -0.048 0.000 1.325 163 R CA -0.044 56.079 56.100 0.038 0.000 1.172 163 R CB -0.608 29.599 30.300 -0.156 0.000 3.276 163 R HN 0.633 nan 8.270 nan 0.000 0.517 164 H N 2.594 121.541 119.070 -0.205 0.000 2.567 164 H HA 0.280 4.836 4.556 0.000 0.000 0.345 164 H C -1.890 173.200 175.328 -0.396 0.000 1.169 164 H CA -2.160 53.678 56.048 -0.350 0.000 1.227 164 H CB 2.031 31.547 29.762 -0.411 0.000 1.607 164 H HN 0.206 nan 8.280 nan 0.000 0.534 165 P HA -0.129 nan 4.420 nan 0.000 0.219 165 P C 1.651 178.971 177.300 0.034 0.000 1.146 165 P CA 1.646 64.635 63.100 -0.186 0.000 0.808 165 P CB -0.106 31.445 31.700 -0.248 0.000 0.779 166 I N -4.036 116.673 120.570 0.231 0.000 2.700 166 I HA -0.144 4.026 4.170 0.000 0.000 0.261 166 I C 1.958 178.136 176.117 0.102 0.000 1.219 166 I CA 1.303 62.683 61.300 0.132 0.000 1.463 166 I CB -1.039 37.002 38.000 0.069 0.000 1.092 166 I HN -0.179 nan 8.210 nan 0.000 0.452 167 A N 1.762 124.667 122.820 0.141 0.000 1.883 167 A HA -0.019 4.301 4.320 0.000 0.000 0.217 167 A C 2.514 180.271 177.584 0.288 0.000 1.186 167 A CA 2.107 54.308 52.037 0.273 0.000 0.624 167 A CB -0.870 18.291 19.000 0.270 0.000 0.822 167 A HN 0.599 nan 8.150 nan 0.000 0.444 168 A N -1.448 121.485 122.820 0.188 0.000 2.081 168 A HA 0.402 4.723 4.320 0.000 0.000 0.214 168 A C 1.809 179.331 177.584 -0.104 0.000 1.158 168 A CA 0.668 52.764 52.037 0.098 0.000 0.724 168 A CB -0.191 18.921 19.000 0.186 0.000 0.826 168 A HN 0.407 nan 8.150 nan 0.000 0.463 169 L N -1.276 119.916 121.223 -0.051 0.000 2.640 169 L HA 0.245 4.585 4.340 0.000 0.000 0.230 169 L C 1.598 178.500 176.870 0.053 0.000 1.123 169 L CA 0.165 54.950 54.840 -0.091 0.000 0.900 169 L CB 0.628 42.690 42.059 0.004 0.000 1.146 169 L HN 0.471 nan 8.230 nan 0.000 0.484 170 L N -2.920 118.331 121.223 0.047 0.000 2.511 170 L HA 0.130 4.470 4.340 0.000 0.000 0.173 170 L C 1.958 178.822 176.870 -0.011 0.000 1.160 170 L CA 0.936 55.806 54.840 0.049 0.000 0.964 170 L CB -0.327 41.735 42.059 0.004 0.000 1.892 170 L HN -0.056 nan 8.230 nan 0.000 0.497 171 C N 0.073 119.310 119.300 -0.104 0.000 2.442 171 C HA -0.117 4.343 4.460 0.000 0.000 0.279 171 C C 2.513 177.352 174.990 -0.252 0.000 1.237 171 C CA 1.290 60.114 59.018 -0.323 0.000 1.722 171 C CB -1.216 26.146 27.740 -0.629 0.000 2.056 171 C HN 0.638 nan 8.230 nan 0.000 0.469 172 Y N 1.246 121.531 120.300 -0.025 0.000 2.242 172 Y HA -0.063 4.487 4.550 0.000 0.000 0.291 172 Y C -0.050 175.858 175.900 0.012 0.000 1.137 172 Y CA 1.715 59.820 58.100 0.009 0.000 1.181 172 Y CB -1.871 36.593 38.460 0.007 0.000 0.989 172 Y HN 0.328 nan 8.280 nan 0.000 0.527 173 P HA -0.186 nan 4.420 nan 0.000 0.216 173 P C 1.384 178.778 177.300 0.156 0.000 1.153 173 P CA 2.265 65.480 63.100 0.191 0.000 0.848 173 P CB -0.089 31.790 31.700 0.298 0.000 0.787 174 A N -0.103 122.769 122.820 0.086 0.000 1.933 174 A HA -0.095 4.225 4.320 0.000 0.000 0.218 174 A C 2.285 179.893 177.584 0.039 0.000 1.175 174 A CA 1.978 54.048 52.037 0.056 0.000 0.628 174 A CB -1.566 17.405 19.000 -0.048 0.000 0.814 174 A HN 0.184 nan 8.150 nan 0.000 0.444 175 A N -0.445 122.350 122.820 -0.041 0.000 1.902 175 A HA -0.133 4.187 4.320 0.000 0.000 0.217 175 A C 2.186 179.758 177.584 -0.020 0.000 1.181 175 A CA 1.397 53.395 52.037 -0.065 0.000 0.623 175 A CB -0.416 18.508 19.000 -0.128 0.000 0.818 175 A HN 0.360 nan 8.150 nan 0.000 0.443 176 R N -1.492 119.027 120.500 0.032 0.000 2.115 176 R HA -0.129 4.211 4.340 0.000 0.000 0.230 176 R C 1.970 178.286 176.300 0.028 0.000 1.111 176 R CA 1.530 57.647 56.100 0.028 0.000 0.976 176 R CB -1.144 29.192 30.300 0.060 0.000 0.870 176 R HN 0.768 nan 8.270 nan 0.000 0.445 177 Y N 1.568 121.852 120.300 -0.026 0.000 2.128 177 Y HA -0.148 4.402 4.550 0.000 0.000 0.284 177 Y C 1.979 177.839 175.900 -0.067 0.000 1.154 177 Y CA 1.379 59.452 58.100 -0.045 0.000 1.149 177 Y CB -0.564 37.856 38.460 -0.066 0.000 0.976 177 Y HN -0.075 nan 8.280 nan 0.000 0.505 178 L N -0.166 120.842 121.223 -0.359 0.000 2.265 178 L HA -0.189 4.151 4.340 0.000 0.000 0.215 178 L C 1.778 178.479 176.870 -0.282 0.000 1.117 178 L CA 0.732 55.326 54.840 -0.411 0.000 0.782 178 L CB -0.411 41.525 42.059 -0.206 0.000 0.914 178 L HN 0.326 nan 8.230 nan 0.000 0.441 179 M N -0.758 118.729 119.600 -0.188 0.000 2.494 179 M HA 0.201 4.681 4.480 0.000 0.000 0.232 179 M C 1.495 177.720 176.300 -0.125 0.000 1.137 179 M CA 0.577 55.803 55.300 -0.123 0.000 1.012 179 M CB -0.460 32.098 32.600 -0.069 0.000 1.567 179 M HN 0.339 nan 8.290 nan 0.000 0.486 180 G N 1.100 109.789 108.800 -0.184 0.000 2.155 180 G HA2 -0.276 3.684 3.960 0.000 0.000 0.257 180 G HA3 -0.276 3.684 3.960 0.000 0.000 0.257 180 G C 0.751 175.616 174.900 -0.057 0.000 0.983 180 G CA 0.785 45.803 45.100 -0.137 0.000 0.676 180 G HN 0.582 nan 8.290 nan 0.000 0.528 181 S N -1.636 114.043 115.700 -0.035 0.000 2.554 181 S HA 0.692 5.162 4.470 0.000 0.000 0.226 181 S C 0.376 174.999 174.600 0.039 0.000 0.980 181 S CA 0.606 58.804 58.200 -0.002 0.000 0.939 181 S CB 0.468 63.659 63.200 -0.015 0.000 0.832 181 S HN 0.809 nan 8.310 nan 0.000 0.486 182 M N 2.477 122.124 119.600 0.079 0.000 2.365 182 M HA 0.350 4.830 4.480 0.000 0.000 0.287 182 M C -0.960 175.449 176.300 0.181 0.000 1.154 182 M CA -0.270 55.104 55.300 0.122 0.000 0.941 182 M CB 2.223 34.916 32.600 0.155 0.000 1.704 182 M HN 0.268 nan 8.290 nan 0.000 0.479 183 T N 0.940 115.557 114.554 0.106 0.000 2.899 183 T HA 0.425 4.775 4.350 0.000 0.000 0.295 183 T C -1.985 172.715 174.700 0.001 0.000 1.033 183 T CA -1.203 60.945 62.100 0.080 0.000 1.084 183 T CB 0.667 69.545 68.868 0.015 0.000 0.979 183 T HN 0.578 nan 8.240 nan 0.000 0.532 184 P HA -0.059 nan 4.420 nan 0.000 0.223 184 P C 1.080 178.250 177.300 -0.217 0.000 1.151 184 P CA 0.872 63.757 63.100 -0.359 0.000 0.787 184 P CB 0.213 31.561 31.700 -0.586 0.000 0.788 185 Q N 0.428 120.107 119.800 -0.202 0.000 2.119 185 Q HA -0.033 4.307 4.340 0.000 0.000 0.201 185 Q C 2.494 178.450 176.000 -0.074 0.000 0.972 185 Q CA 1.942 57.668 55.803 -0.128 0.000 0.847 185 Q CB -1.121 27.611 28.738 -0.009 0.000 0.903 185 Q HN 0.208 nan 8.270 nan 0.000 0.433 186 A N 0.088 122.837 122.820 -0.119 0.000 1.898 186 A HA -0.135 4.185 4.320 0.000 0.000 0.216 186 A C 2.303 179.713 177.584 -0.290 0.000 1.181 186 A CA 1.385 53.267 52.037 -0.259 0.000 0.620 186 A CB -0.779 18.086 19.000 -0.224 0.000 0.819 186 A HN 0.219 nan 8.150 nan 0.000 0.442 187 V N 0.255 120.135 119.914 -0.056 0.000 2.287 187 V HA -0.271 3.849 4.120 0.000 0.000 0.248 187 V C 2.518 178.653 176.094 0.069 0.000 1.053 187 V CA 1.996 64.369 62.300 0.122 0.000 1.027 187 V CB -0.797 31.134 31.823 0.179 0.000 0.646 187 V HN 0.573 nan 8.190 nan 0.000 0.447 188 L N -0.152 121.054 121.223 -0.029 0.000 2.201 188 L HA -0.111 4.229 4.340 0.000 0.000 0.212 188 L C 2.645 179.503 176.870 -0.020 0.000 1.105 188 L CA 1.175 55.962 54.840 -0.088 0.000 0.775 188 L CB -0.705 41.297 42.059 -0.094 0.000 0.913 188 L HN 0.382 nan 8.230 nan 0.000 0.440 189 A N -0.044 122.741 122.820 -0.059 0.000 1.898 189 A HA -0.172 4.148 4.320 0.000 0.000 0.216 189 A C 1.956 179.538 177.584 -0.003 0.000 1.181 189 A CA 1.198 53.188 52.037 -0.079 0.000 0.620 189 A CB -0.576 18.302 19.000 -0.204 0.000 0.819 189 A HN 0.251 nan 8.150 nan 0.000 0.442 190 F N 0.070 120.039 119.950 0.032 0.000 2.134 190 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 190 F C 2.518 178.330 175.800 0.020 0.000 1.097 190 F CA 0.913 58.934 58.000 0.035 0.000 1.264 190 F CB -1.028 38.001 39.000 0.048 0.000 1.001 190 F HN 0.018 nan 8.300 nan 0.000 0.479 191 V N 0.105 120.131 119.914 0.187 0.000 2.332 191 V HA -0.318 3.802 4.120 0.000 0.000 0.248 191 V C 2.613 178.739 176.094 0.054 0.000 1.055 191 V CA 1.802 64.145 62.300 0.072 0.000 1.038 191 V CB -1.440 30.357 31.823 -0.043 0.000 0.651 191 V HN 0.353 nan 8.190 nan 0.000 0.450 192 A N -0.735 122.115 122.820 0.050 0.000 2.131 192 A HA -0.097 4.223 4.320 0.000 0.000 0.220 192 A C 2.014 179.633 177.584 0.059 0.000 1.158 192 A CA 1.479 53.544 52.037 0.047 0.000 0.665 192 A CB -0.436 18.590 19.000 0.043 0.000 0.795 192 A HN 0.569 nan 8.150 nan 0.000 0.460 193 L N -0.516 120.763 121.223 0.092 0.000 2.640 193 L HA 0.277 4.617 4.340 0.000 0.000 0.230 193 L C 0.010 176.927 176.870 0.077 0.000 1.123 193 L CA -0.411 54.484 54.840 0.092 0.000 0.900 193 L CB -0.050 42.092 42.059 0.138 0.000 1.146 193 L HN 0.235 nan 8.230 nan 0.000 0.484 194 I N 2.078 122.690 120.570 0.070 0.000 2.668 194 I HA -0.003 4.167 4.170 0.000 0.000 0.285 194 I C -1.812 174.327 176.117 0.036 0.000 1.168 194 I CA -1.468 59.864 61.300 0.053 0.000 1.424 194 I CB 0.257 38.286 38.000 0.049 0.000 1.377 194 I HN -0.167 nan 8.210 nan 0.000 0.560 195 P HA 0.097 nan 4.420 nan 0.000 0.269 195 P C -2.420 174.889 177.300 0.016 0.000 1.209 195 P CA -0.839 62.266 63.100 0.009 0.000 0.776 195 P CB -0.130 31.558 31.700 -0.020 0.000 0.876 196 P HA 0.006 nan 4.420 nan 0.000 0.265 196 P C -0.386 176.927 177.300 0.021 0.000 1.187 196 P CA 0.529 63.641 63.100 0.019 0.000 0.766 196 P CB 0.044 31.754 31.700 0.018 0.000 0.820 197 T N 4.401 118.966 114.554 0.019 0.000 2.752 197 T HA 0.234 4.584 4.350 0.000 0.000 0.295 197 T C 0.485 175.202 174.700 0.028 0.000 0.923 197 T CA -0.141 61.968 62.100 0.016 0.000 1.112 197 T CB -0.366 68.493 68.868 -0.016 0.000 0.884 197 T HN 0.153 nan 8.240 nan 0.000 0.525 198 L N 5.922 127.175 121.223 0.049 0.000 2.439 198 L HA 0.422 4.762 4.340 0.000 0.000 0.259 198 L C -1.592 175.333 176.870 0.092 0.000 1.129 198 L CA -2.429 52.453 54.840 0.070 0.000 0.803 198 L CB 0.187 42.297 42.059 0.086 0.000 1.161 198 L HN 0.344 nan 8.230 nan 0.000 0.462 199 P HA 0.017 nan 4.420 nan 0.000 0.269 199 P C 0.489 177.898 177.300 0.182 0.000 1.215 199 P CA 0.326 63.513 63.100 0.145 0.000 0.780 199 P CB 0.684 32.461 31.700 0.128 0.000 0.898 200 G N 1.105 110.059 108.800 0.256 0.000 2.160 200 G HA2 -0.200 3.760 3.960 0.000 0.000 0.251 200 G HA3 -0.200 3.760 3.960 0.000 0.000 0.251 200 G C 0.142 175.235 174.900 0.322 0.000 1.008 200 G CA 0.116 45.378 45.100 0.271 0.000 0.724 200 G HN 0.628 nan 8.290 nan 0.000 0.514 201 T N 2.012 116.747 114.554 0.301 0.000 2.992 201 T HA 0.313 4.663 4.350 0.000 0.000 0.299 201 T C 0.300 175.195 174.700 0.326 0.000 1.027 201 T CA -0.292 61.972 62.100 0.273 0.000 1.001 201 T CB 0.083 68.993 68.868 0.069 0.000 1.005 201 T HN 0.356 nan 8.240 nan 0.000 0.599 202 N N 4.153 123.123 118.700 0.449 0.000 2.439 202 N HA 0.334 5.074 4.740 0.000 0.000 0.249 202 N C -0.497 175.292 175.510 0.466 0.000 1.003 202 N CA -0.239 53.107 53.050 0.494 0.000 0.942 202 N CB 1.452 40.135 38.487 0.326 0.000 1.115 202 N HN 0.520 nan 8.380 nan 0.000 0.505 203 I N 2.015 122.826 120.570 0.403 0.000 2.362 203 I HA 0.266 4.436 4.170 0.000 0.000 0.289 203 I C -0.092 176.225 176.117 0.335 0.000 0.994 203 I CA -1.008 60.473 61.300 0.302 0.000 1.158 203 I CB 1.810 39.859 38.000 0.082 0.000 1.315 203 I HN -0.029 nan 8.210 nan 0.000 0.451 204 V N 7.486 127.573 119.914 0.290 0.000 2.407 204 V HA 0.405 4.525 4.120 0.000 0.000 0.278 204 V C 0.104 176.308 176.094 0.184 0.000 1.037 204 V CA -0.446 62.002 62.300 0.248 0.000 0.900 204 V CB 1.457 33.388 31.823 0.181 0.000 0.983 204 V HN 0.474 nan 8.190 nan 0.000 0.459 205 L N 4.148 125.463 121.223 0.153 0.000 2.329 205 L HA 0.691 5.031 4.340 0.000 0.000 0.279 205 L C 0.835 177.774 176.870 0.115 0.000 1.014 205 L CA -0.514 54.384 54.840 0.096 0.000 0.814 205 L CB 1.756 43.872 42.059 0.094 0.000 1.257 205 L HN 0.736 nan 8.230 nan 0.000 0.424 206 G N 1.542 110.425 108.800 0.139 0.000 2.415 206 G HA2 0.563 4.523 3.960 0.000 0.000 0.269 206 G HA3 0.563 4.523 3.960 0.000 0.000 0.269 206 G C -0.624 174.358 174.900 0.136 0.000 1.209 206 G CA -0.206 45.075 45.100 0.302 0.000 0.835 206 G HN 0.722 nan 8.290 nan 0.000 0.534 207 A N 1.103 124.020 122.820 0.162 0.000 2.343 207 A HA 0.796 5.116 4.320 0.000 0.000 0.316 207 A C -1.080 176.552 177.584 0.079 0.000 1.104 207 A CA -0.554 51.529 52.037 0.076 0.000 0.768 207 A CB 1.710 20.742 19.000 0.053 0.000 1.213 207 A HN 1.274 nan 8.150 nan 0.000 0.456 208 L N 3.087 124.322 121.223 0.021 0.000 2.643 208 L HA 0.562 4.902 4.340 0.000 0.000 0.257 208 L C -2.859 174.026 176.870 0.024 0.000 0.922 208 L CA -0.916 53.931 54.840 0.012 0.000 0.909 208 L CB 2.068 44.086 42.059 -0.069 0.000 1.424 208 L HN 0.474 nan 8.230 nan 0.000 0.422 209 P HA 0.141 nan 4.420 nan 0.000 0.266 209 P C 0.276 177.622 177.300 0.077 0.000 1.195 209 P CA 0.048 63.177 63.100 0.049 0.000 0.768 209 P CB 0.658 32.382 31.700 0.040 0.000 0.838 210 E N 2.220 122.466 120.200 0.077 0.000 2.097 210 E HA -0.297 4.053 4.350 0.000 0.000 0.196 210 E C 1.242 177.886 176.600 0.073 0.000 1.000 210 E CA 1.711 58.166 56.400 0.092 0.000 0.804 210 E CB -0.054 29.677 29.700 0.051 0.000 0.740 210 E HN 0.555 nan 8.360 nan 0.000 0.454 211 D N 0.137 120.567 120.400 0.049 0.000 2.117 211 D HA -0.216 4.424 4.640 0.000 0.000 0.198 211 D C 1.861 178.190 176.300 0.047 0.000 0.982 211 D CA 0.937 54.958 54.000 0.035 0.000 0.828 211 D CB -0.559 40.255 40.800 0.025 0.000 0.967 211 D HN 0.125 nan 8.370 nan 0.000 0.464 212 R N -0.377 120.160 120.500 0.061 0.000 2.092 212 R HA -0.100 4.240 4.340 0.000 0.000 0.231 212 R C 2.481 178.842 176.300 0.102 0.000 1.119 212 R CA 1.101 57.239 56.100 0.063 0.000 0.970 212 R CB -0.815 29.517 30.300 0.054 0.000 0.864 212 R HN 0.572 nan 8.270 nan 0.000 0.440 213 H N 0.352 119.413 119.070 -0.015 0.000 2.357 213 H HA -0.012 4.544 4.556 0.000 0.000 0.301 213 H C 2.150 177.452 175.328 -0.042 0.000 1.082 213 H CA 1.177 57.201 56.048 -0.040 0.000 1.342 213 H CB 0.135 29.869 29.762 -0.047 0.000 1.389 213 H HN 0.071 nan 8.280 nan 0.000 0.511 214 I N 0.824 121.407 120.570 0.023 0.000 2.226 214 I HA -0.271 3.899 4.170 0.000 0.000 0.245 214 I C 1.968 178.079 176.117 -0.011 0.000 1.100 214 I CA 1.159 62.425 61.300 -0.056 0.000 1.374 214 I CB -0.239 37.737 38.000 -0.041 0.000 1.057 214 I HN 0.340 nan 8.210 nan 0.000 0.413 215 D N 0.853 121.265 120.400 0.020 0.000 2.104 215 D HA -0.165 4.475 4.640 0.000 0.000 0.194 215 D C 2.372 178.688 176.300 0.026 0.000 0.994 215 D CA 1.347 55.360 54.000 0.021 0.000 0.830 215 D CB -0.226 40.590 40.800 0.027 0.000 0.959 215 D HN 0.298 nan 8.370 nan 0.000 0.452 216 R N -0.186 120.342 120.500 0.047 0.000 2.075 216 R HA -0.055 4.285 4.340 0.000 0.000 0.232 216 R C 2.275 178.601 176.300 0.043 0.000 1.126 216 R CA 0.337 56.465 56.100 0.046 0.000 0.963 216 R CB -0.419 29.911 30.300 0.051 0.000 0.858 216 R HN 0.133 nan 8.270 nan 0.000 0.435 217 L N 1.050 122.299 121.223 0.043 0.000 2.046 217 L HA -0.095 4.245 4.340 0.000 0.000 0.208 217 L C 2.247 179.115 176.870 -0.003 0.000 1.077 217 L CA 1.860 56.703 54.840 0.005 0.000 0.747 217 L CB -0.698 41.300 42.059 -0.102 0.000 0.896 217 L HN 0.122 nan 8.230 nan 0.000 0.432 218 A N -0.718 122.095 122.820 -0.011 0.000 1.908 218 A HA -0.233 4.087 4.320 0.000 0.000 0.218 218 A C 2.276 179.858 177.584 -0.003 0.000 1.181 218 A CA 1.965 53.995 52.037 -0.013 0.000 0.627 218 A CB -0.489 18.504 19.000 -0.011 0.000 0.818 218 A HN 0.528 nan 8.150 nan 0.000 0.445 219 K N -0.799 119.606 120.400 0.007 0.000 2.418 219 K HA -0.016 4.304 4.320 0.000 0.000 0.195 219 K C 0.572 177.182 176.600 0.017 0.000 1.035 219 K CA 0.897 57.191 56.287 0.011 0.000 1.003 219 K CB 0.094 32.603 32.500 0.015 0.000 0.793 219 K HN 0.680 nan 8.250 nan 0.000 0.494 220 R N 0.548 121.063 120.500 0.024 0.000 2.701 220 R HA 0.199 4.539 4.340 0.000 0.000 0.281 220 R C -0.781 175.545 176.300 0.043 0.000 1.367 220 R CA -0.517 55.605 56.100 0.037 0.000 1.510 220 R CB 0.334 30.664 30.300 0.050 0.000 1.306 220 R HN -0.167 nan 8.270 nan 0.000 0.682 221 Q N 1.969 121.778 119.800 0.015 0.000 2.314 221 Q HA 0.217 4.557 4.340 0.000 0.000 0.258 221 Q C -0.200 175.797 176.000 -0.005 0.000 0.954 221 Q CA 0.123 55.920 55.803 -0.009 0.000 0.890 221 Q CB 1.630 30.337 28.738 -0.051 0.000 1.210 221 Q HN 0.379 nan 8.270 nan 0.000 0.410 222 R N 2.147 122.638 120.500 -0.016 0.000 2.543 222 R HA 0.336 4.676 4.340 0.000 0.000 0.268 222 R C -2.126 174.158 176.300 -0.027 0.000 1.067 222 R CA -1.799 54.304 56.100 0.005 0.000 1.142 222 R CB -0.211 30.108 30.300 0.031 0.000 1.110 222 R HN 0.320 nan 8.270 nan 0.000 0.549 223 P HA -0.045 nan 4.420 nan 0.000 0.258 223 P C 0.350 177.642 177.300 -0.012 0.000 1.187 223 P CA 1.238 64.339 63.100 0.002 0.000 0.767 223 P CB 0.413 32.131 31.700 0.030 0.000 0.770 224 G N 2.165 110.944 108.800 -0.036 0.000 2.225 224 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 224 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 224 G C 0.277 175.114 174.900 -0.105 0.000 0.988 224 G CA 0.099 45.181 45.100 -0.031 0.000 0.625 224 G HN 0.625 nan 8.290 nan 0.000 0.527 225 E N 0.745 120.795 120.200 -0.251 0.000 2.383 225 E HA 0.513 4.863 4.350 0.000 0.000 0.264 225 E C 0.386 176.668 176.600 -0.531 0.000 1.050 225 E CA -0.430 55.549 56.400 -0.701 0.000 0.896 225 E CB 0.327 29.669 29.700 -0.597 0.000 0.982 225 E HN 0.457 nan 8.360 nan 0.000 0.424 226 R N 3.220 123.302 120.500 -0.696 0.000 2.534 226 R HA 0.276 4.616 4.340 0.000 0.000 0.301 226 R C -0.976 175.231 176.300 -0.156 0.000 0.961 226 R CA -1.194 54.763 56.100 -0.239 0.000 0.871 226 R CB 1.151 31.429 30.300 -0.037 0.000 1.170 226 R HN 0.452 nan 8.270 nan 0.000 0.446 227 L N 3.349 124.523 121.223 -0.081 0.000 2.600 227 L HA 0.053 4.393 4.340 0.000 0.000 0.278 227 L C -0.479 176.411 176.870 0.033 0.000 1.139 227 L CA 0.705 55.527 54.840 -0.029 0.000 0.933 227 L CB -0.242 41.797 42.059 -0.033 0.000 1.266 227 L HN 0.477 nan 8.230 nan 0.000 0.471 228 D N 4.288 124.741 120.400 0.088 0.000 2.453 228 D HA 0.147 4.787 4.640 0.000 0.000 0.238 228 D C 0.993 177.329 176.300 0.061 0.000 1.088 228 D CA -0.335 53.732 54.000 0.111 0.000 0.854 228 D CB 0.930 41.853 40.800 0.204 0.000 1.076 228 D HN 0.509 nan 8.370 nan 0.000 0.533 229 L N 2.677 123.914 121.223 0.024 0.000 2.201 229 L HA -0.087 4.253 4.340 0.000 0.000 0.212 229 L C 2.364 179.231 176.870 -0.004 0.000 1.105 229 L CA 1.059 55.895 54.840 -0.007 0.000 0.775 229 L CB -0.238 41.814 42.059 -0.011 0.000 0.913 229 L HN 0.418 nan 8.230 nan 0.000 0.440 230 A N -0.242 122.584 122.820 0.010 0.000 1.898 230 A HA -0.240 4.080 4.320 0.000 0.000 0.216 230 A C 2.232 179.818 177.584 0.003 0.000 1.181 230 A CA 1.727 53.763 52.037 -0.002 0.000 0.620 230 A CB -0.402 18.596 19.000 -0.003 0.000 0.819 230 A HN 0.333 nan 8.150 nan 0.000 0.442 231 M N -0.666 118.956 119.600 0.037 0.000 2.175 231 M HA -0.026 4.454 4.480 0.000 0.000 0.264 231 M C 1.790 178.119 176.300 0.050 0.000 1.063 231 M CA 1.375 56.710 55.300 0.059 0.000 1.119 231 M CB -0.670 32.013 32.600 0.137 0.000 1.377 231 M HN 0.317 nan 8.290 nan 0.000 0.415 232 L N 0.451 121.685 121.223 0.018 0.000 2.046 232 L HA -0.022 4.318 4.340 0.000 0.000 0.208 232 L C 2.299 179.147 176.870 -0.035 0.000 1.077 232 L CA 2.303 57.108 54.840 -0.058 0.000 0.747 232 L CB -1.398 40.567 42.059 -0.158 0.000 0.896 232 L HN 0.344 nan 8.230 nan 0.000 0.432 233 A N -0.609 122.195 122.820 -0.025 0.000 1.902 233 A HA -0.075 4.245 4.320 0.000 0.000 0.217 233 A C 2.450 180.024 177.584 -0.016 0.000 1.181 233 A CA 1.824 53.851 52.037 -0.017 0.000 0.623 233 A CB -1.149 17.837 19.000 -0.022 0.000 0.818 233 A HN 0.574 nan 8.150 nan 0.000 0.443 234 A N -0.387 122.418 122.820 -0.025 0.000 1.877 234 A HA -0.084 4.236 4.320 0.000 0.000 0.216 234 A C 2.106 179.660 177.584 -0.050 0.000 1.186 234 A CA 1.763 53.773 52.037 -0.046 0.000 0.620 234 A CB -0.579 18.389 19.000 -0.054 0.000 0.822 234 A HN 0.577 nan 8.150 nan 0.000 0.443 235 I N -0.418 120.133 120.570 -0.031 0.000 2.315 235 I HA -0.138 4.032 4.170 0.000 0.000 0.248 235 I C 2.395 178.565 176.117 0.088 0.000 1.117 235 I CA 1.214 62.488 61.300 -0.044 0.000 1.404 235 I CB -0.335 37.637 38.000 -0.046 0.000 1.071 235 I HN 0.236 nan 8.210 nan 0.000 0.419 236 R N -0.271 120.285 120.500 0.092 0.000 2.081 236 R HA -0.155 4.186 4.340 0.000 0.000 0.235 236 R C 2.503 178.857 176.300 0.089 0.000 1.131 236 R CA 1.515 57.692 56.100 0.128 0.000 0.960 236 R CB -0.435 29.931 30.300 0.110 0.000 0.856 236 R HN 0.332 nan 8.270 nan 0.000 0.436 237 R N 0.705 121.222 120.500 0.027 0.000 2.073 237 R HA -0.120 4.220 4.340 0.000 0.000 0.234 237 R C 2.091 178.373 176.300 -0.031 0.000 1.134 237 R CA 1.528 57.625 56.100 -0.005 0.000 0.952 237 R CB -0.261 30.019 30.300 -0.034 0.000 0.850 237 R HN 0.050 nan 8.270 nan 0.000 0.433 238 V N 0.432 120.298 119.914 -0.080 0.000 2.282 238 V HA -0.286 3.834 4.120 0.000 0.000 0.249 238 V C 2.015 177.991 176.094 -0.196 0.000 1.057 238 V CA 1.896 64.089 62.300 -0.179 0.000 1.032 238 V CB -0.682 30.966 31.823 -0.291 0.000 0.645 238 V HN 0.368 nan 8.190 nan 0.000 0.447 239 Y N 1.133 121.394 120.300 -0.065 0.000 2.293 239 Y HA -0.027 4.523 4.550 -0.000 0.000 0.291 239 Y C 2.454 178.341 175.900 -0.021 0.000 1.137 239 Y CA 1.290 59.367 58.100 -0.038 0.000 1.202 239 Y CB -0.975 37.473 38.460 -0.020 0.000 0.990 239 Y HN 0.261 nan 8.280 nan 0.000 0.537 240 G N -0.260 108.609 108.800 0.115 0.000 2.404 240 G HA2 -0.202 3.758 3.960 0.000 0.000 0.215 240 G HA3 -0.202 3.758 3.960 0.000 0.000 0.215 240 G C 1.661 176.578 174.900 0.029 0.000 1.174 240 G CA 0.883 46.025 45.100 0.069 0.000 0.780 240 G HN 0.346 nan 8.290 nan 0.000 0.537 241 L N -0.197 121.019 121.223 -0.012 0.000 2.083 241 L HA -0.025 4.315 4.340 0.000 0.000 0.209 241 L C 2.694 179.534 176.870 -0.051 0.000 1.083 241 L CA 0.512 55.327 54.840 -0.043 0.000 0.752 241 L CB -0.424 41.583 42.059 -0.087 0.000 0.899 241 L HN 0.246 nan 8.230 nan 0.000 0.433 242 L N 0.313 121.498 121.223 -0.064 0.000 2.017 242 L HA -0.160 4.180 4.340 0.000 0.000 0.208 242 L C 2.661 179.529 176.870 -0.004 0.000 1.073 242 L CA 2.041 56.842 54.840 -0.065 0.000 0.745 242 L CB -0.660 41.348 42.059 -0.086 0.000 0.894 242 L HN 0.131 nan 8.230 nan 0.000 0.432 243 A N -0.242 122.600 122.820 0.037 0.000 1.883 243 A HA -0.235 4.085 4.320 0.000 0.000 0.217 243 A C 2.081 179.692 177.584 0.045 0.000 1.186 243 A CA 1.980 54.044 52.037 0.045 0.000 0.624 243 A CB -0.892 18.144 19.000 0.060 0.000 0.822 243 A HN 0.626 nan 8.150 nan 0.000 0.444 244 N N -0.202 118.526 118.700 0.048 0.000 2.166 244 N HA -0.097 4.643 4.740 0.000 0.000 0.186 244 N C 1.711 177.291 175.510 0.115 0.000 1.019 244 N CA 1.867 54.961 53.050 0.073 0.000 0.856 244 N CB -0.877 37.644 38.487 0.058 0.000 0.993 244 N HN 0.526 nan 8.380 nan 0.000 0.426 245 T N 0.800 115.397 114.554 0.072 0.000 2.708 245 T HA -0.044 4.306 4.350 0.000 0.000 0.266 245 T C 2.177 176.993 174.700 0.192 0.000 1.037 245 T CA 0.854 63.023 62.100 0.116 0.000 1.146 245 T CB -0.379 68.458 68.868 -0.052 0.000 0.865 245 T HN -0.028 nan 8.240 nan 0.000 0.435 246 V N 1.275 121.245 119.914 0.095 0.000 2.343 246 V HA -0.184 3.936 4.120 0.000 0.000 0.247 246 V C 2.628 178.780 176.094 0.096 0.000 1.051 246 V CA 1.798 64.142 62.300 0.072 0.000 1.036 246 V CB -0.573 31.254 31.823 0.007 0.000 0.654 246 V HN 0.306 nan 8.190 nan 0.000 0.451 247 R N -1.136 119.425 120.500 0.101 0.000 2.081 247 R HA -0.204 4.136 4.340 0.000 0.000 0.235 247 R C 2.360 178.744 176.300 0.140 0.000 1.131 247 R CA 1.899 58.055 56.100 0.094 0.000 0.960 247 R CB -0.536 29.814 30.300 0.084 0.000 0.856 247 R HN 0.628 nan 8.270 nan 0.000 0.436 248 Y N 0.918 121.267 120.300 0.083 0.000 2.097 248 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 248 Y C 1.668 177.637 175.900 0.116 0.000 1.152 248 Y CA 1.942 60.108 58.100 0.111 0.000 1.136 248 Y CB -0.310 38.253 38.460 0.171 0.000 0.975 248 Y HN 0.035 nan 8.280 nan 0.000 0.498 249 L N 0.019 121.351 121.223 0.180 0.000 2.056 249 L HA -0.244 4.096 4.340 0.000 0.000 0.207 249 L C 2.552 179.416 176.870 -0.011 0.000 1.078 249 L CA 1.636 56.516 54.840 0.067 0.000 0.749 249 L CB -0.706 41.482 42.059 0.215 0.000 0.901 249 L HN 0.298 nan 8.230 nan 0.000 0.433 250 Q N -0.921 118.890 119.800 0.019 0.000 2.224 250 Q HA -0.156 4.184 4.340 0.000 0.000 0.203 250 Q C 1.978 177.966 176.000 -0.021 0.000 0.970 250 Q CA 1.187 56.992 55.803 0.005 0.000 0.865 250 Q CB -0.152 28.596 28.738 0.017 0.000 0.922 250 Q HN 0.548 nan 8.270 nan 0.000 0.445 251 C N 0.190 119.463 119.300 -0.045 0.000 2.578 251 C HA 0.263 4.723 4.460 0.000 0.000 0.285 251 C C 1.470 176.395 174.990 -0.109 0.000 1.297 251 C CA 0.388 59.371 59.018 -0.058 0.000 1.690 251 C CB -1.055 26.663 27.740 -0.037 0.000 1.773 251 C HN 0.789 nan 8.230 nan 0.000 0.594 252 G N 0.427 109.147 108.800 -0.134 0.000 2.157 252 G HA2 -0.116 3.844 3.960 0.000 0.000 0.248 252 G HA3 -0.116 3.844 3.960 0.000 0.000 0.248 252 G C 0.376 175.119 174.900 -0.261 0.000 0.979 252 G CA -0.044 44.966 45.100 -0.149 0.000 0.650 252 G HN 0.808 nan 8.290 nan 0.000 0.529 253 G N -0.007 108.477 108.800 -0.528 0.000 2.380 253 G HA2 0.477 4.437 3.960 0.000 0.000 0.242 253 G HA3 0.477 4.437 3.960 0.000 0.000 0.242 253 G C 0.292 174.912 174.900 -0.465 0.000 1.298 253 G CA 1.061 45.584 45.100 -0.962 0.000 0.878 253 G HN 1.326 nan 8.290 nan 0.000 0.542 254 S N 3.254 118.847 115.700 -0.179 0.000 2.594 254 S HA 0.271 4.741 4.470 0.000 0.000 0.322 254 S C 1.161 175.782 174.600 0.034 0.000 1.085 254 S CA -0.881 57.278 58.200 -0.068 0.000 1.116 254 S CB 0.121 63.242 63.200 -0.131 0.000 0.979 254 S HN 0.747 nan 8.310 nan 0.000 0.465 255 W N 6.072 127.313 121.300 -0.099 0.000 2.342 255 W HA -0.189 4.471 4.660 0.000 0.000 0.297 255 W C 1.059 177.523 176.519 -0.092 0.000 1.213 255 W CA 0.843 58.000 57.345 -0.313 0.000 1.251 255 W CB -0.662 28.086 29.460 -1.187 0.000 1.136 255 W HN 0.655 nan 8.180 nan 0.000 0.526 256 R N 0.958 120.834 120.500 -1.040 0.000 2.096 256 R HA -0.177 4.163 4.340 0.000 0.000 0.235 256 R C 2.396 178.500 176.300 -0.326 0.000 1.127 256 R CA 2.091 57.589 56.100 -1.002 0.000 0.968 256 R CB -0.521 29.102 30.300 -1.128 0.000 0.861 256 R HN 0.373 nan 8.270 nan 0.000 0.440 257 E N 0.508 120.582 120.200 -0.210 0.000 2.152 257 E HA -0.152 4.198 4.350 0.000 0.000 0.192 257 E C 0.630 177.238 176.600 0.014 0.000 0.983 257 E CA 1.131 57.482 56.400 -0.082 0.000 0.818 257 E CB 0.247 29.900 29.700 -0.078 0.000 0.758 257 E HN 0.226 nan 8.360 nan 0.000 0.467 258 D N -0.175 120.269 120.400 0.074 0.000 2.349 258 D HA -0.073 4.567 4.640 0.000 0.000 0.214 258 D C 1.170 177.558 176.300 0.147 0.000 1.063 258 D CA -0.122 53.933 54.000 0.091 0.000 0.847 258 D CB -0.389 40.475 40.800 0.106 0.000 0.933 258 D HN 0.371 nan 8.370 nan 0.000 0.513 259 W N 2.241 123.558 121.300 0.028 0.000 2.304 259 W HA -0.237 4.423 4.660 0.000 0.000 0.315 259 W C 1.890 178.446 176.519 0.061 0.000 1.233 259 W CA 1.989 59.393 57.345 0.098 0.000 1.261 259 W CB -0.411 29.136 29.460 0.144 0.000 1.150 259 W HN 0.066 nan 8.180 nan 0.000 0.494 260 G N 0.249 109.147 108.800 0.162 0.000 2.499 260 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 260 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 260 G C 1.372 176.253 174.900 -0.032 0.000 1.109 260 G CA 0.971 46.096 45.100 0.043 0.000 0.749 260 G HN 0.476 nan 8.290 nan 0.000 0.568 261 Q N -0.582 119.200 119.800 -0.030 0.000 2.297 261 Q HA 0.185 4.525 4.340 0.000 0.000 0.204 261 Q C 2.368 178.365 176.000 -0.004 0.000 0.962 261 Q CA 0.256 56.057 55.803 -0.004 0.000 0.879 261 Q CB -0.099 28.616 28.738 -0.039 0.000 0.947 261 Q HN 0.464 nan 8.270 nan 0.000 0.462 262 L N -0.463 120.675 121.223 -0.142 0.000 2.456 262 L HA -0.051 4.289 4.340 0.000 0.000 0.224 262 L C 1.843 178.605 176.870 -0.180 0.000 1.148 262 L CA 0.601 55.325 54.840 -0.194 0.000 0.825 262 L CB 0.058 41.844 42.059 -0.454 0.000 0.937 262 L HN 0.040 nan 8.230 nan 0.000 0.450 263 S N -0.895 114.710 115.700 -0.158 0.000 2.846 263 S HA 0.355 4.825 4.470 0.000 0.000 0.249 263 S C 0.343 174.911 174.600 -0.052 0.000 1.028 263 S CA -0.155 57.981 58.200 -0.106 0.000 1.043 263 S CB 0.225 63.357 63.200 -0.113 0.000 0.990 263 S HN 0.315 nan 8.310 nan 0.000 0.564 281 R N 1.028 121.570 120.500 0.070 0.000 2.734 281 R HA 0.834 5.174 4.340 0.000 0.000 0.271 281 R C -2.883 173.525 176.300 0.179 0.000 1.021 281 R CA -1.837 54.331 56.100 0.113 0.000 0.893 281 R CB 0.223 30.573 30.300 0.082 0.000 1.244 281 R HN 0.028 nan 8.270 nan 0.000 0.464 282 P HA -0.052 nan 4.420 nan 0.000 0.269 282 P C -0.928 176.519 177.300 0.245 0.000 1.211 282 P CA -0.075 63.151 63.100 0.210 0.000 0.781 282 P CB 0.310 32.124 31.700 0.190 0.000 0.877 283 H N 1.988 121.115 119.070 0.096 0.000 2.652 283 H HA 0.091 4.647 4.556 0.000 0.000 0.349 283 H C 1.265 176.588 175.328 -0.008 0.000 1.099 283 H CA -0.065 56.024 56.048 0.068 0.000 1.417 283 H CB 0.737 30.518 29.762 0.032 0.000 1.457 283 H HN 0.426 nan 8.280 nan 0.000 0.568 284 I N 3.554 123.978 120.570 -0.243 0.000 2.423 284 I HA -0.185 3.985 4.170 0.000 0.000 0.254 284 I C 2.011 178.153 176.117 0.041 0.000 1.151 284 I CA 1.589 62.757 61.300 -0.220 0.000 1.421 284 I CB -0.309 37.561 38.000 -0.215 0.000 1.079 284 I HN 0.786 nan 8.210 nan 0.000 0.431 285 G N -0.337 108.682 108.800 0.365 0.000 2.559 285 G HA2 -0.179 3.781 3.960 0.000 0.000 0.216 285 G HA3 -0.179 3.781 3.960 0.000 0.000 0.216 285 G C 0.910 175.854 174.900 0.073 0.000 1.126 285 G CA 0.616 45.833 45.100 0.194 0.000 0.778 285 G HN 0.408 nan 8.290 nan 0.000 0.543 286 D N 0.273 120.727 120.400 0.090 0.000 2.463 286 D HA 0.122 4.762 4.640 0.000 0.000 0.224 286 D C 1.032 177.336 176.300 0.006 0.000 1.174 286 D CA 0.273 54.294 54.000 0.035 0.000 0.829 286 D CB 0.631 41.464 40.800 0.055 0.000 0.993 286 D HN 0.402 nan 8.370 nan 0.000 0.497 287 T N -3.431 111.112 114.554 -0.018 0.000 2.910 287 T HA 0.409 4.759 4.350 0.000 0.000 0.287 287 T C 1.396 176.039 174.700 -0.095 0.000 1.050 287 T CA -0.703 61.364 62.100 -0.054 0.000 1.011 287 T CB 1.230 70.057 68.868 -0.069 0.000 1.195 287 T HN -0.167 nan 8.240 nan 0.000 0.540 288 L N -0.353 120.747 121.223 -0.206 0.000 2.265 288 L HA 0.028 4.368 4.340 0.000 0.000 0.215 288 L C 2.147 178.910 176.870 -0.178 0.000 1.117 288 L CA 1.119 55.814 54.840 -0.243 0.000 0.782 288 L CB -0.714 41.186 42.059 -0.265 0.000 0.914 288 L HN 0.596 nan 8.230 nan 0.000 0.441 289 F N -0.575 119.415 119.950 0.068 0.000 2.202 289 F HA -0.248 4.279 4.527 0.000 0.000 0.301 289 F C 2.796 178.661 175.800 0.108 0.000 1.082 289 F CA 1.678 59.786 58.000 0.181 0.000 1.313 289 F CB -1.210 37.875 39.000 0.141 0.000 1.024 289 F HN 0.010 nan 8.300 nan 0.000 0.495 290 T N 0.010 114.625 114.554 0.103 0.000 2.881 290 T HA -0.110 4.240 4.350 0.000 0.000 0.270 290 T C 2.020 176.654 174.700 -0.110 0.000 1.068 290 T CA 0.969 63.049 62.100 -0.034 0.000 1.131 290 T CB -0.310 68.529 68.868 -0.050 0.000 0.871 290 T HN 0.212 nan 8.240 nan 0.000 0.479 291 L N -0.484 120.589 121.223 -0.249 0.000 2.275 291 L HA 0.087 4.427 4.340 0.000 0.000 0.215 291 L C 1.232 177.754 176.870 -0.580 0.000 1.119 291 L CA 0.848 55.423 54.840 -0.442 0.000 0.790 291 L CB -0.368 41.252 42.059 -0.730 0.000 0.919 291 L HN 0.282 nan 8.230 nan 0.000 0.443 292 F N -1.022 118.925 119.950 -0.004 0.000 2.663 292 F HA 0.159 4.686 4.527 0.000 0.000 0.299 292 F C 1.928 177.847 175.800 0.198 0.000 1.143 292 F CA -0.003 58.002 58.000 0.007 0.000 1.387 292 F CB -0.373 38.627 39.000 0.000 0.000 1.019 292 F HN -0.130 nan 8.300 nan 0.000 0.523 293 R N 1.014 121.618 120.500 0.174 0.000 2.356 293 R HA 0.331 4.671 4.340 0.000 0.000 0.234 293 R C 0.455 176.809 176.300 0.089 0.000 0.929 293 R CA -0.119 56.048 56.100 0.112 0.000 1.084 293 R CB -0.236 29.961 30.300 -0.171 0.000 1.105 293 R HN 0.200 nan 8.270 nan 0.000 0.515 294 A N 2.329 125.190 122.820 0.067 0.000 2.546 294 A HA 0.096 4.416 4.320 0.000 0.000 0.243 294 A C -1.253 176.361 177.584 0.050 0.000 1.063 294 A CA -0.933 51.133 52.037 0.049 0.000 0.757 294 A CB 0.250 19.223 19.000 -0.045 0.000 0.991 294 A HN 0.125 nan 8.150 nan 0.000 0.503 295 P HA -0.209 nan 4.420 nan 0.000 0.217 295 P C 0.628 177.964 177.300 0.060 0.000 1.148 295 P CA 1.572 64.706 63.100 0.057 0.000 0.828 295 P CB 0.195 31.925 31.700 0.049 0.000 0.783 296 E N -0.149 120.070 120.200 0.033 0.000 2.265 296 E HA -0.063 4.287 4.350 0.000 0.000 0.196 296 E C 1.914 178.520 176.600 0.010 0.000 0.996 296 E CA 0.751 57.165 56.400 0.024 0.000 0.832 296 E CB -0.691 28.998 29.700 -0.019 0.000 0.756 296 E HN 0.335 nan 8.360 nan 0.000 0.491 297 L N 0.224 121.403 121.223 -0.073 0.000 2.592 297 L HA 0.195 4.535 4.340 0.000 0.000 0.227 297 L C 0.207 177.213 176.870 0.227 0.000 1.127 297 L CA -0.093 54.662 54.840 -0.141 0.000 0.884 297 L CB -0.067 41.777 42.059 -0.358 0.000 1.065 297 L HN 0.038 nan 8.230 nan 0.000 0.457 298 L N -0.234 121.076 121.223 0.144 0.000 2.331 298 L HA 0.649 4.989 4.340 0.000 0.000 0.275 298 L C 0.464 177.237 176.870 -0.162 0.000 1.022 298 L CA -0.630 54.200 54.840 -0.017 0.000 0.812 298 L CB 1.568 43.655 42.059 0.046 0.000 1.257 298 L HN -0.086 nan 8.230 nan 0.000 0.435 299 A N 2.904 125.385 122.820 -0.566 0.000 2.280 299 A HA 0.426 4.746 4.320 0.000 0.000 0.268 299 A C -1.699 175.820 177.584 -0.108 0.000 1.111 299 A CA -1.058 50.698 52.037 -0.469 0.000 0.814 299 A CB -0.248 18.387 19.000 -0.608 0.000 1.093 299 A HN 0.647 nan 8.150 nan 0.000 0.498 300 P HA -0.163 nan 4.420 nan 0.000 0.217 300 P C 0.601 177.898 177.300 -0.005 0.000 1.148 300 P CA 1.780 64.888 63.100 0.014 0.000 0.828 300 P CB -0.084 31.636 31.700 0.033 0.000 0.783 301 N N -1.704 116.980 118.700 -0.027 0.000 2.383 301 N HA 0.099 4.839 4.740 0.000 0.000 0.192 301 N C 1.206 176.709 175.510 -0.011 0.000 1.141 301 N CA 0.739 53.779 53.050 -0.017 0.000 0.851 301 N CB -0.891 37.583 38.487 -0.021 0.000 0.976 301 N HN 0.172 nan 8.380 nan 0.000 0.465 302 G N -0.778 108.011 108.800 -0.018 0.000 2.225 302 G HA2 -0.268 3.692 3.960 0.000 0.000 0.254 302 G HA3 -0.268 3.692 3.960 0.000 0.000 0.254 302 G C -0.550 174.375 174.900 0.042 0.000 0.988 302 G CA 0.207 45.320 45.100 0.021 0.000 0.625 302 G HN 0.460 nan 8.290 nan 0.000 0.527 303 D N 0.448 120.829 120.400 -0.033 0.000 2.372 303 D HA 0.397 5.037 4.640 0.000 0.000 0.243 303 D C 0.671 176.891 176.300 -0.133 0.000 1.121 303 D CA -0.328 53.643 54.000 -0.048 0.000 0.898 303 D CB 1.485 42.219 40.800 -0.109 0.000 1.202 303 D HN 0.248 nan 8.370 nan 0.000 0.428 304 L N 3.202 124.375 121.223 -0.083 0.000 2.410 304 L HA 0.089 4.429 4.340 0.000 0.000 0.273 304 L C -0.631 176.151 176.870 -0.147 0.000 1.152 304 L CA -0.170 54.620 54.840 -0.083 0.000 0.855 304 L CB -0.052 41.892 42.059 -0.191 0.000 1.129 304 L HN 0.194 nan 8.230 nan 0.000 0.463 305 Y N 4.578 124.921 120.300 0.071 0.000 2.578 305 Y HA -0.024 4.526 4.550 0.000 0.000 0.339 305 Y C 1.824 177.543 175.900 -0.302 0.000 1.231 305 Y CA 0.411 58.457 58.100 -0.090 0.000 1.461 305 Y CB 0.182 38.597 38.460 -0.075 0.000 1.323 305 Y HN 0.663 nan 8.280 nan 0.000 0.590 306 N N 1.111 119.614 118.700 -0.329 0.000 2.149 306 N HA -0.195 4.545 4.740 0.000 0.000 0.188 306 N C 2.024 176.830 175.510 -1.173 0.000 1.019 306 N CA 1.396 53.941 53.050 -0.841 0.000 0.857 306 N CB -0.266 37.606 38.487 -1.025 0.000 0.997 306 N HN 0.576 nan 8.380 nan 0.000 0.426 307 V N 0.750 120.161 119.914 -0.838 0.000 2.392 307 V HA -0.209 3.911 4.120 0.000 0.000 0.249 307 V C 1.625 177.489 176.094 -0.383 0.000 1.059 307 V CA 1.608 63.582 62.300 -0.544 0.000 1.051 307 V CB -0.504 30.978 31.823 -0.569 0.000 0.658 307 V HN 0.057 nan 8.190 nan 0.000 0.455 308 F N 0.766 120.625 119.950 -0.152 0.000 2.293 308 F HA 0.226 4.753 4.527 0.000 0.000 0.297 308 F C 2.434 178.108 175.800 -0.211 0.000 1.089 308 F CA 0.848 58.757 58.000 -0.150 0.000 1.377 308 F CB -1.362 37.576 39.000 -0.104 0.000 1.051 308 F HN 0.220 nan 8.300 nan 0.000 0.511 309 A N -0.213 122.556 122.820 -0.084 0.000 1.930 309 A HA -0.151 4.169 4.320 0.000 0.000 0.217 309 A C 2.003 179.695 177.584 0.180 0.000 1.175 309 A CA 1.191 53.238 52.037 0.017 0.000 0.627 309 A CB -1.125 17.869 19.000 -0.011 0.000 0.815 309 A HN 0.440 nan 8.150 nan 0.000 0.443 310 W N -0.291 121.054 121.300 0.076 0.000 2.388 310 W HA -0.010 4.650 4.660 0.000 0.000 0.294 310 W C 2.752 179.284 176.519 0.021 0.000 1.212 310 W CA 0.682 58.061 57.345 0.057 0.000 1.271 310 W CB -1.211 28.251 29.460 0.003 0.000 1.126 310 W HN 0.449 nan 8.180 nan 0.000 0.535 311 A N 0.201 123.127 122.820 0.177 0.000 1.933 311 A HA -0.149 4.171 4.320 0.000 0.000 0.218 311 A C 2.155 179.694 177.584 -0.075 0.000 1.175 311 A CA 1.417 53.475 52.037 0.035 0.000 0.628 311 A CB -0.969 18.021 19.000 -0.016 0.000 0.814 311 A HN 0.238 nan 8.150 nan 0.000 0.444 312 L N -0.689 120.433 121.223 -0.168 0.000 2.156 312 L HA -0.135 4.205 4.340 0.000 0.000 0.208 312 L C 1.862 178.745 176.870 0.022 0.000 1.095 312 L CA 1.073 55.717 54.840 -0.326 0.000 0.770 312 L CB -0.580 40.881 42.059 -0.997 0.000 0.914 312 L HN 0.309 nan 8.230 nan 0.000 0.439 313 D N -0.180 120.392 120.400 0.288 0.000 2.144 313 D HA -0.138 4.502 4.640 0.000 0.000 0.200 313 D C 2.325 178.763 176.300 0.231 0.000 0.978 313 D CA 1.056 55.306 54.000 0.417 0.000 0.833 313 D CB -0.047 40.990 40.800 0.395 0.000 0.961 313 D HN 0.101 nan 8.370 nan 0.000 0.470 314 V N 1.244 121.245 119.914 0.146 0.000 2.295 314 V HA -0.214 3.906 4.120 0.000 0.000 0.246 314 V C 2.505 178.638 176.094 0.065 0.000 1.049 314 V CA 1.012 63.364 62.300 0.086 0.000 1.024 314 V CB -0.474 31.381 31.823 0.053 0.000 0.648 314 V HN 0.130 nan 8.190 nan 0.000 0.447 315 L N 1.066 122.305 121.223 0.028 0.000 2.012 315 L HA -0.157 4.183 4.340 0.000 0.000 0.210 315 L C 2.477 179.392 176.870 0.075 0.000 1.073 315 L CA 2.501 57.334 54.840 -0.012 0.000 0.748 315 L CB -1.039 40.936 42.059 -0.140 0.000 0.891 315 L HN 0.234 nan 8.230 nan 0.000 0.431 316 A N -0.699 122.254 122.820 0.221 0.000 1.908 316 A HA -0.291 4.029 4.320 0.000 0.000 0.218 316 A C 2.372 180.069 177.584 0.189 0.000 1.181 316 A CA 2.123 54.359 52.037 0.332 0.000 0.627 316 A CB -0.664 18.634 19.000 0.496 0.000 0.818 316 A HN 0.466 nan 8.150 nan 0.000 0.445 317 K N -0.261 120.226 120.400 0.145 0.000 2.002 317 K HA -0.124 4.196 4.320 0.000 0.000 0.209 317 K C 2.171 178.802 176.600 0.051 0.000 1.048 317 K CA 1.526 57.867 56.287 0.090 0.000 0.930 317 K CB -0.191 32.355 32.500 0.077 0.000 0.714 317 K HN 0.327 nan 8.250 nan 0.000 0.438 318 R N 0.312 120.836 120.500 0.039 0.000 2.081 318 R HA -0.044 4.296 4.340 0.000 0.000 0.235 318 R C 2.362 178.648 176.300 -0.022 0.000 1.131 318 R CA 1.354 57.458 56.100 0.007 0.000 0.960 318 R CB -0.743 29.560 30.300 0.006 0.000 0.856 318 R HN 0.313 nan 8.270 nan 0.000 0.436 319 L N -0.103 121.116 121.223 -0.008 0.000 2.179 319 L HA 0.037 4.377 4.340 0.000 0.000 0.208 319 L C 2.765 179.623 176.870 -0.020 0.000 1.096 319 L CA 0.641 55.463 54.840 -0.030 0.000 0.779 319 L CB -0.394 41.655 42.059 -0.016 0.000 0.922 319 L HN 0.123 nan 8.230 nan 0.000 0.443 320 R N 0.791 121.305 120.500 0.024 0.000 2.091 320 R HA -0.166 4.174 4.340 0.000 0.000 0.238 320 R C 2.245 178.519 176.300 -0.044 0.000 1.136 320 R CA 1.879 57.991 56.100 0.020 0.000 0.959 320 R CB -0.082 30.250 30.300 0.053 0.000 0.856 320 R HN 0.405 nan 8.270 nan 0.000 0.437 321 S N -0.501 115.155 115.700 -0.073 0.000 2.603 321 S HA 0.110 4.580 4.470 0.000 0.000 0.220 321 S C 0.763 175.146 174.600 -0.362 0.000 0.967 321 S CA -0.140 57.969 58.200 -0.151 0.000 0.920 321 S CB -0.026 63.129 63.200 -0.076 0.000 0.773 321 S HN 0.167 nan 8.310 nan 0.000 0.529 322 M N 2.859 122.282 119.600 -0.295 0.000 2.250 322 M HA 0.247 4.727 4.480 0.000 0.000 0.344 322 M C -0.326 175.735 176.300 -0.399 0.000 1.150 322 M CA -0.053 55.043 55.300 -0.340 0.000 1.147 322 M CB 0.477 32.948 32.600 -0.215 0.000 1.498 322 M HN 0.199 nan 8.290 nan 0.000 0.461 323 H N 2.360 121.442 119.070 0.020 0.000 2.623 323 H HA 0.364 4.920 4.556 0.000 0.000 0.299 323 H C -0.866 174.383 175.328 -0.132 0.000 1.052 323 H CA -0.437 55.581 56.048 -0.049 0.000 1.231 323 H CB 0.504 30.358 29.762 0.152 0.000 1.389 323 H HN 0.335 nan 8.280 nan 0.000 0.469 324 V N 5.065 124.836 119.914 -0.239 0.000 2.509 324 V HA 0.261 4.381 4.120 0.000 0.000 0.284 324 V C -0.215 175.555 176.094 -0.541 0.000 1.047 324 V CA -0.244 61.938 62.300 -0.197 0.000 0.952 324 V CB 0.549 32.315 31.823 -0.094 0.000 0.988 324 V HN 0.468 nan 8.190 nan 0.000 0.469 325 F N 4.270 124.265 119.950 0.074 0.000 2.547 325 F HA 0.583 5.110 4.527 -0.000 0.000 0.316 325 F C -0.273 175.551 175.800 0.040 0.000 1.121 325 F CA -0.844 57.188 58.000 0.053 0.000 0.911 325 F CB 1.691 40.721 39.000 0.051 0.000 1.179 325 F HN 0.146 nan 8.300 nan 0.000 0.443 326 I N 4.382 125.049 120.570 0.162 0.000 2.336 326 I HA 0.314 4.484 4.170 0.000 0.000 0.292 326 I C -0.664 175.487 176.117 0.057 0.000 0.991 326 I CA -0.768 60.589 61.300 0.095 0.000 1.227 326 I CB 1.312 39.348 38.000 0.059 0.000 1.366 326 I HN 0.396 nan 8.210 nan 0.000 0.466 327 L N 6.616 127.841 121.223 0.003 0.000 2.287 327 L HA 0.421 4.761 4.340 0.000 0.000 0.287 327 L C -0.351 176.405 176.870 -0.192 0.000 1.022 327 L CA -0.263 54.492 54.840 -0.142 0.000 0.814 327 L CB 1.173 43.060 42.059 -0.287 0.000 1.217 327 L HN 0.479 nan 8.230 nan 0.000 0.420 328 D N 3.160 123.469 120.400 -0.152 0.000 2.339 328 D HA 0.047 4.687 4.640 0.000 0.000 0.256 328 D C 0.067 176.277 176.300 -0.150 0.000 1.214 328 D CA 0.429 54.379 54.000 -0.084 0.000 0.877 328 D CB 0.516 41.292 40.800 -0.040 0.000 1.111 328 D HN 0.513 nan 8.370 nan 0.000 0.478 329 Y N 1.524 121.806 120.300 -0.031 0.000 2.466 329 Y HA 0.084 4.634 4.550 0.000 0.000 0.272 329 Y C 1.007 176.891 175.900 -0.026 0.000 1.169 329 Y CA -0.088 57.991 58.100 -0.035 0.000 1.285 329 Y CB 0.263 38.685 38.460 -0.064 0.000 1.078 329 Y HN 0.403 nan 8.280 nan 0.000 0.523 330 D N 1.776 122.236 120.400 0.101 0.000 2.885 330 D HA 0.050 4.690 4.640 0.000 0.000 0.234 330 D C -0.107 176.216 176.300 0.039 0.000 1.129 330 D CA 0.156 54.193 54.000 0.063 0.000 0.991 330 D CB -0.570 40.257 40.800 0.044 0.000 1.137 330 D HN 0.516 nan 8.370 nan 0.000 0.459 331 Q N -1.661 118.165 119.800 0.045 0.000 2.841 331 Q HA 0.293 4.633 4.340 0.000 0.000 0.309 331 Q C -0.883 175.136 176.000 0.032 0.000 0.868 331 Q CA -1.109 54.708 55.803 0.024 0.000 0.760 331 Q CB 0.076 28.814 28.738 -0.000 0.000 1.454 331 Q HN 0.087 nan 8.270 nan 0.000 0.449 332 S N -0.680 115.030 115.700 0.017 0.000 2.584 332 S HA 0.225 4.695 4.470 0.000 0.000 0.270 332 S C -1.924 172.688 174.600 0.019 0.000 1.346 332 S CA -0.430 57.782 58.200 0.019 0.000 1.018 332 S CB 0.558 63.763 63.200 0.008 0.000 0.899 332 S HN 0.546 nan 8.310 nan 0.000 0.542 333 P HA -0.072 nan 4.420 nan 0.000 0.216 333 P C 1.483 178.782 177.300 -0.002 0.000 1.150 333 P CA 1.910 65.023 63.100 0.023 0.000 0.843 333 P CB -0.201 31.511 31.700 0.019 0.000 0.787 334 A N -0.477 122.338 122.820 -0.009 0.000 1.929 334 A HA 0.007 4.327 4.320 0.000 0.000 0.216 334 A C 2.443 180.011 177.584 -0.027 0.000 1.176 334 A CA 1.796 53.821 52.037 -0.020 0.000 0.628 334 A CB -1.738 17.253 19.000 -0.017 0.000 0.816 334 A HN 0.270 nan 8.150 nan 0.000 0.444 335 G N -0.780 108.007 108.800 -0.023 0.000 2.402 335 G HA2 -0.231 3.729 3.960 0.000 0.000 0.216 335 G HA3 -0.231 3.729 3.960 0.000 0.000 0.216 335 G C 1.558 176.424 174.900 -0.057 0.000 1.162 335 G CA 1.320 46.401 45.100 -0.032 0.000 0.777 335 G HN 0.511 nan 8.290 nan 0.000 0.539 336 C N 0.080 119.343 119.300 -0.061 0.000 2.425 336 C HA 0.082 4.542 4.460 0.000 0.000 0.277 336 C C 2.812 177.735 174.990 -0.112 0.000 1.280 336 C CA 0.717 59.661 59.018 -0.124 0.000 1.744 336 C CB -0.646 27.036 27.740 -0.097 0.000 1.989 336 C HN 0.421 nan 8.230 nan 0.000 0.491 337 R N 1.427 121.885 120.500 -0.069 0.000 2.092 337 R HA -0.110 4.230 4.340 0.000 0.000 0.231 337 R C 1.533 177.791 176.300 -0.069 0.000 1.119 337 R CA 1.789 57.849 56.100 -0.068 0.000 0.970 337 R CB -0.824 29.441 30.300 -0.058 0.000 0.864 337 R HN 0.530 nan 8.270 nan 0.000 0.440 338 D N 0.311 120.674 120.400 -0.061 0.000 2.117 338 D HA -0.080 4.560 4.640 0.000 0.000 0.198 338 D C 1.755 178.017 176.300 -0.063 0.000 0.982 338 D CA 1.398 55.365 54.000 -0.055 0.000 0.828 338 D CB -0.205 40.569 40.800 -0.043 0.000 0.967 338 D HN 0.291 nan 8.370 nan 0.000 0.464 339 A N 1.182 123.956 122.820 -0.075 0.000 1.908 339 A HA -0.169 4.151 4.320 0.000 0.000 0.218 339 A C 2.191 179.723 177.584 -0.088 0.000 1.181 339 A CA 1.040 53.028 52.037 -0.082 0.000 0.627 339 A CB -0.721 18.212 19.000 -0.112 0.000 0.818 339 A HN 0.222 nan 8.150 nan 0.000 0.445 340 L N -0.166 120.996 121.223 -0.102 0.000 2.017 340 L HA -0.117 4.223 4.340 0.000 0.000 0.208 340 L C 2.290 179.104 176.870 -0.093 0.000 1.073 340 L CA 1.749 56.532 54.840 -0.096 0.000 0.745 340 L CB -0.489 41.520 42.059 -0.085 0.000 0.894 340 L HN 0.414 nan 8.230 nan 0.000 0.432 341 L N -0.971 120.204 121.223 -0.080 0.000 2.131 341 L HA -0.197 4.143 4.340 0.000 0.000 0.210 341 L C 2.670 179.495 176.870 -0.075 0.000 1.092 341 L CA 0.774 55.568 54.840 -0.076 0.000 0.759 341 L CB -0.732 41.289 42.059 -0.062 0.000 0.903 341 L HN 0.366 nan 8.230 nan 0.000 0.435 342 Q N 0.104 119.865 119.800 -0.065 0.000 2.124 342 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 342 Q C 2.343 178.307 176.000 -0.060 0.000 0.977 342 Q CA 1.382 57.154 55.803 -0.051 0.000 0.850 342 Q CB -0.307 28.408 28.738 -0.038 0.000 0.901 342 Q HN 0.546 nan 8.270 nan 0.000 0.429 343 L N 0.868 122.041 121.223 -0.084 0.000 2.275 343 L HA -0.115 4.225 4.340 0.000 0.000 0.215 343 L C 2.441 179.146 176.870 -0.275 0.000 1.119 343 L CA 1.441 56.205 54.840 -0.127 0.000 0.790 343 L CB -0.856 41.129 42.059 -0.123 0.000 0.919 343 L HN 0.303 nan 8.230 nan 0.000 0.443 344 T N -4.434 109.987 114.554 -0.221 0.000 2.881 344 T HA -0.138 4.212 4.350 0.000 0.000 0.270 344 T C 1.981 176.574 174.700 -0.179 0.000 1.068 344 T CA 1.344 63.304 62.100 -0.233 0.000 1.131 344 T CB -0.304 68.475 68.868 -0.149 0.000 0.871 344 T HN 0.186 nan 8.240 nan 0.000 0.479 345 S N 1.434 117.065 115.700 -0.115 0.000 2.400 345 S HA 0.045 4.515 4.470 0.000 0.000 0.232 345 S C 2.127 176.699 174.600 -0.046 0.000 1.025 345 S CA 1.137 59.298 58.200 -0.065 0.000 0.993 345 S CB -0.742 62.437 63.200 -0.035 0.000 0.808 345 S HN 0.802 nan 8.310 nan 0.000 0.478 346 G N 0.184 108.962 108.800 -0.038 0.000 3.189 346 G HA2 0.314 4.274 3.960 0.000 0.000 0.225 346 G HA3 0.314 4.274 3.960 0.000 0.000 0.225 346 G C 0.241 175.192 174.900 0.084 0.000 1.159 346 G CA -0.327 44.819 45.100 0.076 0.000 0.763 346 G HN 0.313 nan 8.290 nan 0.000 0.549 347 M N 0.821 120.322 119.600 -0.165 0.000 2.255 347 M HA 0.270 4.750 4.480 0.000 0.000 0.336 347 M C -0.281 175.994 176.300 -0.041 0.000 1.135 347 M CA -0.278 54.922 55.300 -0.167 0.000 1.145 347 M CB 2.049 34.434 32.600 -0.359 0.000 1.473 347 M HN -0.250 nan 8.290 nan 0.000 0.462 348 V N 2.894 122.808 119.914 -0.001 0.000 2.432 348 V HA 0.182 4.302 4.120 0.000 0.000 0.275 348 V C -0.001 176.105 176.094 0.019 0.000 1.043 348 V CA -0.524 61.760 62.300 -0.026 0.000 0.925 348 V CB 0.960 32.721 31.823 -0.102 0.000 0.985 348 V HN 0.797 nan 8.190 nan 0.000 0.466 349 Q N 2.421 122.211 119.800 -0.016 0.000 2.215 349 Q HA 0.720 5.060 4.340 0.000 0.000 0.256 349 Q C 0.004 175.979 176.000 -0.042 0.000 0.972 349 Q CA -0.635 55.150 55.803 -0.030 0.000 0.889 349 Q CB 2.182 30.876 28.738 -0.073 0.000 1.281 349 Q HN 0.915 nan 8.270 nan 0.000 0.456 350 T N -2.952 111.571 114.554 -0.051 0.000 2.865 350 T HA 0.398 4.748 4.350 0.000 0.000 0.294 350 T C -0.618 174.010 174.700 -0.121 0.000 1.119 350 T CA -0.901 61.170 62.100 -0.048 0.000 1.007 350 T CB 1.272 70.177 68.868 0.061 0.000 1.225 350 T HN 0.435 nan 8.240 nan 0.000 0.515 351 H N -0.181 118.922 119.070 0.056 0.000 2.488 351 H HA 0.589 5.145 4.556 0.000 0.000 0.347 351 H C 0.518 175.884 175.328 0.062 0.000 1.174 351 H CA -0.240 55.838 56.048 0.050 0.000 1.307 351 H CB 1.792 31.579 29.762 0.042 0.000 1.517 351 H HN 0.718 nan 8.280 nan 0.000 0.554 352 V N -0.321 119.710 119.914 0.195 0.000 3.262 352 V HA 0.238 4.358 4.120 0.000 0.000 0.313 352 V C 1.347 177.528 176.094 0.144 0.000 1.070 352 V CA -0.160 62.234 62.300 0.157 0.000 1.049 352 V CB 1.089 32.993 31.823 0.134 0.000 1.157 352 V HN 0.960 nan 8.190 nan 0.000 0.454 353 T N -1.945 112.690 114.554 0.134 0.000 3.067 353 T HA 0.207 4.557 4.350 0.000 0.000 0.257 353 T C 0.693 175.438 174.700 0.075 0.000 1.105 353 T CA 0.755 62.907 62.100 0.085 0.000 1.104 353 T CB -0.499 68.396 68.868 0.044 0.000 0.925 353 T HN 1.320 nan 8.240 nan 0.000 0.498 354 T N -2.207 112.413 114.554 0.109 0.000 2.868 354 T HA 0.538 4.888 4.350 0.000 0.000 0.306 354 T C -2.752 171.998 174.700 0.084 0.000 1.224 354 T CA -1.593 60.559 62.100 0.087 0.000 1.012 354 T CB 1.822 70.748 68.868 0.096 0.000 1.221 354 T HN -0.324 nan 8.240 nan 0.000 0.499 355 P HA 0.094 nan 4.420 nan 0.000 0.218 355 P C 1.535 178.861 177.300 0.044 0.000 1.149 355 P CA 1.048 64.176 63.100 0.046 0.000 0.817 355 P CB -0.209 31.510 31.700 0.033 0.000 0.785 356 G N -1.410 107.423 108.800 0.056 0.000 2.985 356 G HA2 -0.068 3.892 3.960 0.000 0.000 0.209 356 G HA3 -0.068 3.892 3.960 0.000 0.000 0.209 356 G C 1.429 176.350 174.900 0.036 0.000 1.165 356 G CA 0.097 45.224 45.100 0.045 0.000 0.776 356 G HN 0.136 nan 8.290 nan 0.000 0.541 357 S N 0.826 116.571 115.700 0.074 0.000 2.359 357 S HA -0.109 4.361 4.470 0.000 0.000 0.224 357 S C 2.327 176.859 174.600 -0.113 0.000 1.035 357 S CA 0.662 58.871 58.200 0.015 0.000 1.018 357 S CB -0.117 63.197 63.200 0.189 0.000 0.876 357 S HN 0.251 nan 8.310 nan 0.000 0.448 358 I N 2.023 122.572 120.570 -0.035 0.000 2.091 358 I HA -0.121 4.049 4.170 0.000 0.000 0.239 358 I C -0.722 175.354 176.117 -0.067 0.000 1.061 358 I CA 1.533 62.805 61.300 -0.046 0.000 1.317 358 I CB -2.826 35.164 38.000 -0.016 0.000 1.031 358 I HN 0.189 nan 8.210 nan 0.000 0.401 359 P HA -0.104 nan 4.420 nan 0.000 0.215 359 P C 1.810 179.068 177.300 -0.069 0.000 1.153 359 P CA 1.740 64.813 63.100 -0.046 0.000 0.853 359 P CB -0.141 31.544 31.700 -0.025 0.000 0.788 360 T N -0.425 114.067 114.554 -0.102 0.000 2.708 360 T HA -0.117 4.233 4.350 0.000 0.000 0.266 360 T C 1.777 176.375 174.700 -0.169 0.000 1.037 360 T CA 1.139 63.157 62.100 -0.137 0.000 1.146 360 T CB -0.937 67.802 68.868 -0.215 0.000 0.865 360 T HN 0.069 nan 8.240 nan 0.000 0.435 361 I N 0.481 120.915 120.570 -0.226 0.000 2.226 361 I HA -0.202 3.968 4.170 0.000 0.000 0.245 361 I C 2.812 178.862 176.117 -0.112 0.000 1.100 361 I CA 0.708 61.907 61.300 -0.167 0.000 1.374 361 I CB -0.436 37.479 38.000 -0.143 0.000 1.057 361 I HN 0.349 nan 8.210 nan 0.000 0.413 362 C N 0.658 119.899 119.300 -0.099 0.000 2.429 362 C HA -0.213 4.247 4.460 0.000 0.000 0.277 362 C C 2.705 177.658 174.990 -0.063 0.000 1.262 362 C CA 1.526 60.495 59.018 -0.082 0.000 1.733 362 C CB -0.921 26.781 27.740 -0.064 0.000 2.010 362 C HN 0.545 nan 8.230 nan 0.000 0.483 363 D N -0.024 120.346 120.400 -0.050 0.000 2.117 363 D HA -0.110 4.530 4.640 0.000 0.000 0.197 363 D C 2.135 178.427 176.300 -0.013 0.000 0.987 363 D CA 0.866 54.850 54.000 -0.027 0.000 0.829 363 D CB -0.457 40.331 40.800 -0.021 0.000 0.961 363 D HN 0.324 nan 8.370 nan 0.000 0.460 364 L N 1.134 122.346 121.223 -0.018 0.000 1.989 364 L HA -0.162 4.178 4.340 0.000 0.000 0.211 364 L C 2.397 179.285 176.870 0.029 0.000 1.071 364 L CA 2.175 57.027 54.840 0.019 0.000 0.749 364 L CB -1.468 40.600 42.059 0.015 0.000 0.890 364 L HN 0.036 nan 8.230 nan 0.000 0.431 365 A N 0.039 122.830 122.820 -0.049 0.000 1.883 365 A HA -0.250 4.070 4.320 0.000 0.000 0.217 365 A C 2.305 179.861 177.584 -0.047 0.000 1.186 365 A CA 1.883 53.848 52.037 -0.121 0.000 0.624 365 A CB -0.531 18.333 19.000 -0.227 0.000 0.822 365 A HN 0.531 nan 8.150 nan 0.000 0.444 366 R N -1.141 119.341 120.500 -0.030 0.000 2.075 366 R HA -0.067 4.273 4.340 0.000 0.000 0.232 366 R C 2.259 178.580 176.300 0.034 0.000 1.126 366 R CA 1.712 57.810 56.100 -0.003 0.000 0.963 366 R CB -0.794 29.499 30.300 -0.013 0.000 0.858 366 R HN 0.511 nan 8.270 nan 0.000 0.435 367 T N 1.179 115.758 114.554 0.043 0.000 2.746 367 T HA -0.154 4.196 4.350 0.000 0.000 0.267 367 T C 1.349 176.095 174.700 0.076 0.000 1.039 367 T CA 1.232 63.359 62.100 0.044 0.000 1.142 367 T CB -0.302 68.587 68.868 0.034 0.000 0.866 367 T HN 0.149 nan 8.240 nan 0.000 0.444 368 F N 2.442 122.357 119.950 -0.059 0.000 2.069 368 F HA -0.050 4.477 4.527 0.000 0.000 0.298 368 F C 2.482 178.231 175.800 -0.086 0.000 1.113 368 F CA 1.072 59.029 58.000 -0.073 0.000 1.214 368 F CB -0.968 37.989 39.000 -0.072 0.000 0.978 368 F HN 0.145 nan 8.300 nan 0.000 0.474 369 A N 0.558 123.575 122.820 0.328 0.000 1.892 369 A HA -0.268 4.052 4.320 0.000 0.000 0.218 369 A C 2.449 180.075 177.584 0.069 0.000 1.188 369 A CA 2.063 54.207 52.037 0.179 0.000 0.631 369 A CB -1.010 18.035 19.000 0.074 0.000 0.822 369 A HN 0.496 nan 8.150 nan 0.000 0.447 370 R N -0.469 120.055 120.500 0.040 0.000 2.081 370 R HA -0.167 4.173 4.340 0.000 0.000 0.235 370 R C 2.240 178.526 176.300 -0.025 0.000 1.131 370 R CA 1.846 57.950 56.100 0.007 0.000 0.960 370 R CB -0.224 30.079 30.300 0.005 0.000 0.856 370 R HN 0.755 nan 8.270 nan 0.000 0.436 371 E N -0.383 119.784 120.200 -0.054 0.000 2.122 371 E HA -0.084 4.266 4.350 0.000 0.000 0.190 371 E C 1.205 177.718 176.600 -0.145 0.000 0.977 371 E CA 0.757 57.101 56.400 -0.094 0.000 0.820 371 E CB 0.218 29.852 29.700 -0.109 0.000 0.770 371 E HN 0.332 nan 8.360 nan 0.000 0.462 372 M N 0.687 120.150 119.600 -0.228 0.000 2.475 372 M HA 0.252 4.732 4.480 0.000 0.000 0.283 372 M C 0.593 176.783 176.300 -0.184 0.000 1.165 372 M CA 0.168 55.296 55.300 -0.288 0.000 0.976 372 M CB 1.372 33.609 32.600 -0.606 0.000 1.428 372 M HN 0.193 nan 8.290 nan 0.000 0.495 373 G N 0.000 108.750 108.800 -0.083 0.000 5.446 373 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 373 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 373 G CA 0.000 45.085 45.100 -0.025 0.000 0.502 373 G HN 0.000 nan 8.290 nan 0.000 0.925