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 3mug_1_G DATA FIRST_RESID 2 DATA SEQUENCE SALTQPASXV SGSPGQTITI ScNGTVGGFD SVSWYQQSPG KAPKVMVFDV DATA SEQUENCE SHRPSGISNR FSGSKSGNTA SLTISGLHIE DEGDYFcSSL TDRHRIFGGG DATA SEQUENCE TKVTLGQPKA APSVTLFPPS SEELQANKAT LVcLISDFYP GAVTVAWKAD DATA SEQUENCE SSPVKAGVET TTPSKQSXNN KYAASSYLSL TPEQWKSHKS YScQVTHEGX DATA SEQUENCE XSTVEKTVAP T 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.637 174.600 0.062 0.000 1.055 2 S CA 0.000 58.230 58.200 0.050 0.000 1.107 2 S CB 0.000 63.227 63.200 0.044 0.000 0.593 3 A N 4.002 126.861 122.820 0.066 0.000 2.340 3 A HA 0.868 5.188 4.320 -0.000 0.000 0.331 3 A C -0.233 177.396 177.584 0.075 0.000 1.140 3 A CA -0.682 51.406 52.037 0.084 0.000 0.801 3 A CB 0.789 19.846 19.000 0.095 0.000 1.234 3 A HN 0.731 nan 8.150 nan 0.000 0.469 4 L N 0.905 122.176 121.223 0.079 0.000 2.452 4 L HA 0.298 4.638 4.340 -0.000 0.000 0.267 4 L C 0.341 177.256 176.870 0.076 0.000 1.188 4 L CA -0.082 54.794 54.840 0.061 0.000 0.821 4 L CB 0.626 42.704 42.059 0.032 0.000 1.102 4 L HN 0.701 nan 8.230 nan 0.000 0.470 5 T N 2.009 116.603 114.554 0.067 0.000 2.749 5 T HA 0.419 4.769 4.350 -0.000 0.000 0.287 5 T C -0.300 174.451 174.700 0.085 0.000 0.970 5 T CA -0.616 61.528 62.100 0.072 0.000 0.980 5 T CB 1.149 70.052 68.868 0.058 0.000 0.924 5 T HN 0.478 nan 8.240 nan 0.000 0.456 6 Q N 2.472 122.328 119.800 0.093 0.000 2.413 6 Q HA 0.453 4.793 4.340 -0.000 0.000 0.276 6 Q C -2.475 173.570 176.000 0.075 0.000 1.099 6 Q CA -2.353 53.515 55.803 0.108 0.000 0.814 6 Q CB 2.090 30.907 28.738 0.133 0.000 1.379 6 Q HN 0.413 nan 8.270 nan 0.000 0.436 7 P HA 0.050 nan 4.420 nan 0.000 0.271 7 P C -0.428 176.884 177.300 0.020 0.000 1.216 7 P CA 0.134 63.251 63.100 0.029 0.000 0.776 7 P CB 1.011 32.718 31.700 0.013 0.000 0.881 8 A N 2.140 124.964 122.820 0.006 0.000 1.969 8 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 8 A C 1.322 178.895 177.584 -0.018 0.000 1.169 8 A CA 1.661 53.698 52.037 -0.000 0.000 0.635 8 A CB -0.457 18.541 19.000 -0.002 0.000 0.810 8 A HN 0.655 nan 8.150 nan 0.000 0.445 12 S N 2.272 117.916 115.700 -0.092 0.000 2.595 12 S HA 1.043 5.513 4.470 -0.000 0.000 0.281 12 S C -0.403 174.155 174.600 -0.071 0.000 1.117 12 S CA -0.106 58.042 58.200 -0.086 0.000 0.873 12 S CB 2.576 65.709 63.200 -0.113 0.000 1.108 12 S HN 2.046 nan 8.310 nan 0.000 0.477 13 G N 0.310 109.079 108.800 -0.052 0.000 2.576 13 G HA2 0.567 4.527 3.960 -0.000 0.000 0.290 13 G HA3 0.567 4.527 3.960 -0.000 0.000 0.290 13 G C -1.221 173.667 174.900 -0.019 0.000 1.442 13 G CA -0.722 44.353 45.100 -0.042 0.000 0.792 13 G HN 0.823 nan 8.290 nan 0.000 0.491 14 S N 0.897 116.588 115.700 -0.015 0.000 2.617 14 S HA 0.576 5.046 4.470 -0.000 0.000 0.269 14 S C -2.366 172.223 174.600 -0.019 0.000 1.292 14 S CA -0.750 57.448 58.200 -0.004 0.000 1.010 14 S CB 1.395 64.593 63.200 -0.003 0.000 0.944 14 S HN 0.416 nan 8.310 nan 0.000 0.536 15 P HA 0.163 nan 4.420 nan 0.000 0.262 15 P C 0.935 178.219 177.300 -0.027 0.000 1.182 15 P CA 1.066 64.145 63.100 -0.036 0.000 0.761 15 P CB 0.123 31.790 31.700 -0.055 0.000 0.795 16 G N 1.486 110.271 108.800 -0.024 0.000 2.268 16 G HA2 -0.247 3.712 3.960 -0.000 0.000 0.240 16 G HA3 -0.247 3.712 3.960 -0.000 0.000 0.240 16 G C 0.331 175.207 174.900 -0.041 0.000 1.010 16 G CA -0.299 44.787 45.100 -0.024 0.000 0.618 16 G HN 0.561 nan 8.290 nan 0.000 0.516 17 Q N 0.588 120.360 119.800 -0.047 0.000 2.535 17 Q HA 0.489 4.829 4.340 -0.000 0.000 0.228 17 Q C -0.249 175.700 176.000 -0.085 0.000 1.062 17 Q CA 0.849 56.617 55.803 -0.058 0.000 0.967 17 Q CB 0.447 29.154 28.738 -0.053 0.000 1.273 17 Q HN 0.282 nan 8.270 nan 0.000 0.554 18 T N 1.451 115.950 114.554 -0.092 0.000 2.786 18 T HA 0.528 4.878 4.350 -0.000 0.000 0.283 18 T C -0.805 173.820 174.700 -0.126 0.000 0.992 18 T CA -0.456 61.571 62.100 -0.122 0.000 0.954 18 T CB 0.625 69.424 68.868 -0.114 0.000 0.934 18 T HN 0.247 nan 8.240 nan 0.000 0.440 19 I N 2.338 122.811 120.570 -0.161 0.000 2.846 19 I HA 0.592 4.762 4.170 -0.000 0.000 0.307 19 I C -0.141 175.862 176.117 -0.191 0.000 1.053 19 I CA -0.279 60.926 61.300 -0.159 0.000 1.050 19 I CB 2.491 40.397 38.000 -0.157 0.000 1.239 19 I HN 0.584 nan 8.210 nan 0.000 0.439 20 T N 6.032 120.487 114.554 -0.165 0.000 2.886 20 T HA 0.658 5.008 4.350 -0.000 0.000 0.292 20 T C -0.592 174.017 174.700 -0.151 0.000 1.012 20 T CA -0.321 61.675 62.100 -0.174 0.000 0.982 20 T CB 1.137 69.927 68.868 -0.130 0.000 1.018 20 T HN 0.234 nan 8.240 nan 0.000 0.451 21 I N 2.913 123.369 120.570 -0.190 0.000 2.389 21 I HA 0.404 4.573 4.170 -0.000 0.000 0.288 21 I C 0.570 176.705 176.117 0.031 0.000 0.999 21 I CA -0.754 60.491 61.300 -0.092 0.000 1.129 21 I CB 1.763 39.683 38.000 -0.133 0.000 1.288 21 I HN 0.659 nan 8.210 nan 0.000 0.444 22 S N 4.389 120.160 115.700 0.119 0.000 2.654 22 S HA 0.575 5.045 4.470 -0.000 0.000 0.283 22 S C -0.517 174.252 174.600 0.282 0.000 1.180 22 S CA -0.702 57.606 58.200 0.181 0.000 1.021 22 S CB 1.927 65.185 63.200 0.097 0.000 1.018 22 S HN 0.762 nan 8.310 nan 0.000 0.532 23 c N 3.380 122.141 118.600 0.268 0.000 2.660 23 c HA 0.514 5.084 4.570 -0.000 0.000 0.336 23 c C -1.288 172.867 174.090 0.109 0.000 1.058 23 c CA -0.768 55.670 56.329 0.182 0.000 1.368 23 c CB -0.822 41.760 42.510 0.120 0.000 1.884 23 c HN 0.906 nan 8.230 nan 0.000 0.454 24 N N 3.376 122.126 118.700 0.082 0.000 2.419 24 N HA 0.584 5.324 4.740 -0.000 0.000 0.264 24 N C 0.372 175.911 175.510 0.048 0.000 1.031 24 N CA 0.283 53.370 53.050 0.061 0.000 0.951 24 N CB 2.037 40.556 38.487 0.054 0.000 1.101 24 N HN 0.934 nan 8.380 nan 0.000 0.488 25 G N -0.402 108.424 108.800 0.043 0.000 3.257 25 G HA2 0.410 4.370 3.960 -0.000 0.000 0.205 25 G HA3 0.410 4.370 3.960 -0.000 0.000 0.205 25 G C 0.369 175.290 174.900 0.034 0.000 1.234 25 G CA -0.170 44.952 45.100 0.037 0.000 0.918 25 G HN 0.436 nan 8.290 nan 0.000 0.602 26 T N -3.899 110.676 114.554 0.035 0.000 3.041 26 T HA 0.272 4.621 4.350 -0.000 0.000 0.276 26 T C 1.584 176.297 174.700 0.022 0.000 0.948 26 T CA 1.318 63.433 62.100 0.026 0.000 0.885 26 T CB 0.347 69.229 68.868 0.023 0.000 1.175 26 T HN 1.248 nan 8.240 nan 0.000 0.529 27 V N 1.166 121.146 119.914 0.110 0.000 0.514 27 V HA -0.370 3.750 4.120 -0.000 0.000 0.092 27 V C 2.470 178.609 176.094 0.074 0.000 2.257 27 V CA 2.296 64.648 62.300 0.087 0.000 3.579 27 V CB -2.001 29.855 31.823 0.054 0.000 0.869 27 V HN 0.704 nan 8.190 nan 0.000 0.908 28 G N -1.006 107.818 108.800 0.039 0.000 2.534 28 G HA2 0.184 4.144 3.960 -0.000 0.000 0.217 28 G HA3 0.184 4.144 3.960 -0.000 0.000 0.217 28 G C 1.196 176.055 174.900 -0.068 0.000 1.128 28 G CA 1.094 46.193 45.100 -0.003 0.000 0.784 28 G HN 1.018 nan 8.290 nan 0.000 0.542 29 G N -0.553 108.180 108.800 -0.111 0.000 2.539 29 G HA2 0.360 4.320 3.960 -0.000 0.000 0.215 29 G HA3 0.360 4.320 3.960 -0.000 0.000 0.215 29 G C 0.130 174.576 174.900 -0.757 0.000 1.141 29 G CA -0.045 44.787 45.100 -0.447 0.000 0.806 29 G HN 0.289 nan 8.290 nan 0.000 0.533 30 F N -0.920 119.038 119.950 0.013 0.000 2.629 30 F HA 0.422 4.949 4.527 -0.000 0.000 0.316 30 F C -0.953 174.865 175.800 0.030 0.000 1.081 30 F CA -1.303 56.709 58.000 0.020 0.000 0.954 30 F CB 1.685 40.695 39.000 0.017 0.000 1.337 30 F HN -0.286 nan 8.300 nan 0.000 0.474 31 D N 0.581 121.120 120.400 0.231 0.000 3.168 31 D HA 0.233 4.873 4.640 -0.000 0.000 0.255 31 D C -0.274 176.132 176.300 0.176 0.000 1.314 31 D CA 0.270 54.370 54.000 0.167 0.000 0.900 31 D CB 0.303 41.182 40.800 0.132 0.000 1.072 31 D HN 0.306 nan 8.370 nan 0.000 0.487 32 S N -0.068 115.738 115.700 0.176 0.000 2.558 32 S HA 0.191 4.661 4.470 -0.000 0.000 0.238 32 S C 0.051 174.694 174.600 0.072 0.000 1.183 32 S CA -0.461 57.809 58.200 0.117 0.000 1.185 32 S CB 0.864 64.089 63.200 0.042 0.000 1.003 32 S HN 0.001 nan 8.310 nan 0.000 0.478 33 V N 3.199 123.165 119.914 0.086 0.000 2.407 33 V HA 0.584 4.704 4.120 -0.000 0.000 0.278 33 V C 0.301 176.413 176.094 0.030 0.000 1.037 33 V CA -0.406 61.903 62.300 0.015 0.000 0.900 33 V CB 1.293 33.139 31.823 0.038 0.000 0.983 33 V HN 0.616 nan 8.190 nan 0.000 0.459 34 S N 3.321 118.972 115.700 -0.082 0.000 2.566 34 S HA 0.803 5.273 4.470 -0.000 0.000 0.298 34 S C -1.498 172.912 174.600 -0.316 0.000 1.083 34 S CA -0.858 57.298 58.200 -0.074 0.000 0.978 34 S CB 1.613 64.803 63.200 -0.017 0.000 1.073 34 S HN 0.534 nan 8.310 nan 0.000 0.491 35 W N 0.484 121.621 121.300 -0.271 0.000 2.702 35 W HA 0.652 5.312 4.660 -0.000 0.000 0.331 35 W C -1.508 174.744 176.519 -0.444 0.000 1.049 35 W CA -0.606 56.655 57.345 -0.140 0.000 1.230 35 W CB 1.344 30.836 29.460 0.053 0.000 1.408 35 W HN 0.657 nan 8.180 nan 0.000 0.492 36 Y N 1.362 121.950 120.300 0.481 0.000 2.425 36 Y HA 0.364 4.914 4.550 -0.000 0.000 0.344 36 Y C -0.005 176.023 175.900 0.213 0.000 0.969 36 Y CA -1.337 56.954 58.100 0.319 0.000 1.052 36 Y CB 2.005 40.657 38.460 0.321 0.000 1.215 36 Y HN 0.291 nan 8.280 nan 0.000 0.451 37 Q N 3.102 122.957 119.800 0.092 0.000 2.293 37 Q HA 0.364 4.704 4.340 -0.000 0.000 0.261 37 Q C -1.398 174.553 176.000 -0.081 0.000 0.960 37 Q CA -0.867 54.741 55.803 -0.325 0.000 0.882 37 Q CB 1.795 30.265 28.738 -0.446 0.000 1.275 37 Q HN 0.831 nan 8.270 nan 0.000 0.445 38 Q N 2.507 122.259 119.800 -0.081 0.000 2.347 38 Q HA 0.371 4.711 4.340 -0.000 0.000 0.265 38 Q C -1.474 174.533 176.000 0.011 0.000 1.024 38 Q CA -0.341 55.488 55.803 0.043 0.000 0.731 38 Q CB 1.676 30.532 28.738 0.197 0.000 1.245 38 Q HN 0.638 nan 8.270 nan 0.000 0.472 39 S N 4.590 120.298 115.700 0.014 0.000 2.585 39 S HA 0.484 4.954 4.470 -0.000 0.000 0.277 39 S C -2.409 172.222 174.600 0.051 0.000 1.241 39 S CA -1.052 57.170 58.200 0.037 0.000 1.041 39 S CB 0.962 64.186 63.200 0.040 0.000 0.987 39 S HN 0.579 nan 8.310 nan 0.000 0.512 40 P HA 0.145 nan 4.420 nan 0.000 0.263 40 P C 0.780 178.107 177.300 0.045 0.000 1.195 40 P CA 0.635 63.772 63.100 0.061 0.000 0.762 40 P CB 0.060 31.804 31.700 0.073 0.000 0.799 41 G N 1.983 110.805 108.800 0.037 0.000 2.162 41 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.260 41 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.260 41 G C 0.045 174.958 174.900 0.020 0.000 0.976 41 G CA 0.340 45.455 45.100 0.026 0.000 0.655 41 G HN 0.573 nan 8.290 nan 0.000 0.533 42 K N 0.173 120.586 120.400 0.023 0.000 2.259 42 K HA 0.790 5.110 4.320 -0.000 0.000 0.249 42 K C 0.564 177.171 176.600 0.012 0.000 0.942 42 K CA 0.123 56.421 56.287 0.018 0.000 0.816 42 K CB 1.762 34.276 32.500 0.023 0.000 1.155 42 K HN 0.600 nan 8.250 nan 0.000 0.428 43 A N 3.026 125.849 122.820 0.006 0.000 2.425 43 A HA 0.342 4.661 4.320 -0.000 0.000 0.242 43 A C -2.137 175.454 177.584 0.011 0.000 1.077 43 A CA -0.890 51.145 52.037 -0.004 0.000 0.781 43 A CB -0.578 18.420 19.000 -0.004 0.000 1.020 43 A HN 0.471 nan 8.150 nan 0.000 0.494 44 P HA 0.317 nan 4.420 nan 0.000 0.269 44 P C -0.840 176.528 177.300 0.114 0.000 1.215 44 P CA -0.037 63.101 63.100 0.064 0.000 0.780 44 P CB 0.405 32.118 31.700 0.021 0.000 0.898 45 K N -0.289 120.208 120.400 0.162 0.000 2.468 45 K HA 0.540 4.860 4.320 -0.000 0.000 0.252 45 K C -0.963 175.749 176.600 0.188 0.000 0.932 45 K CA -1.122 55.256 56.287 0.152 0.000 0.794 45 K CB 1.363 33.895 32.500 0.052 0.000 1.241 45 K HN 0.128 nan 8.250 nan 0.000 0.428 46 V N 1.896 121.909 119.914 0.165 0.000 2.585 46 V HA 0.049 4.169 4.120 -0.000 0.000 0.296 46 V C 0.758 176.828 176.094 -0.039 0.000 1.035 46 V CA -0.438 61.844 62.300 -0.030 0.000 1.084 46 V CB 0.231 32.059 31.823 0.009 0.000 0.953 46 V HN 0.900 nan 8.190 nan 0.000 0.483 47 M N 3.871 123.426 119.600 -0.075 0.000 2.800 47 M HA 0.365 4.845 4.480 -0.000 0.000 0.257 47 M C 0.176 176.486 176.300 0.017 0.000 1.309 47 M CA 0.842 56.084 55.300 -0.095 0.000 1.202 47 M CB 0.516 33.029 32.600 -0.146 0.000 1.273 47 M HN 0.544 nan 8.290 nan 0.000 0.528 48 V N 0.797 120.772 119.914 0.102 0.000 2.971 48 V HA 0.582 4.702 4.120 -0.000 0.000 0.309 48 V C -1.281 174.948 176.094 0.225 0.000 1.130 48 V CA -0.960 61.428 62.300 0.147 0.000 0.964 48 V CB 2.843 34.765 31.823 0.165 0.000 1.029 48 V HN 0.327 nan 8.190 nan 0.000 0.427 49 F N -0.159 119.862 119.950 0.118 0.000 2.626 49 F HA 0.754 5.281 4.527 -0.000 0.000 0.311 49 F C -0.173 175.733 175.800 0.177 0.000 1.088 49 F CA -1.080 56.979 58.000 0.099 0.000 0.949 49 F CB 1.487 40.519 39.000 0.054 0.000 1.322 49 F HN 0.482 nan 8.300 nan 0.000 0.461 50 D N 1.949 122.525 120.400 0.293 0.000 2.686 50 D HA -0.150 4.489 4.640 -0.000 0.000 0.235 50 D C 0.987 177.402 176.300 0.191 0.000 1.160 50 D CA 1.227 55.367 54.000 0.233 0.000 0.645 50 D CB -0.942 40.007 40.800 0.247 0.000 1.039 50 D HN 0.921 nan 8.370 nan 0.000 0.423 51 V N -1.835 118.169 119.914 0.150 0.000 0.550 51 V HA -0.460 3.660 4.120 -0.000 0.000 0.092 51 V C 1.813 177.938 176.094 0.052 0.000 2.065 51 V CA 2.957 65.334 62.300 0.129 0.000 3.496 51 V CB -1.581 30.304 31.823 0.104 0.000 0.788 51 V HN 0.656 nan 8.190 nan 0.000 0.820 52 S N -1.000 114.635 115.700 -0.108 0.000 2.666 52 S HA 0.335 4.805 4.470 -0.000 0.000 0.239 52 S C 0.051 174.363 174.600 -0.481 0.000 1.031 52 S CA 0.096 58.135 58.200 -0.269 0.000 1.015 52 S CB 0.084 63.108 63.200 -0.294 0.000 0.981 52 S HN 0.844 nan 8.310 nan 0.000 0.547 53 H N 1.728 120.569 119.070 -0.381 0.000 2.487 53 H HA 0.599 5.155 4.556 -0.000 0.000 0.333 53 H C 0.100 175.084 175.328 -0.573 0.000 1.114 53 H CA -0.361 55.317 56.048 -0.615 0.000 1.310 53 H CB 0.708 29.802 29.762 -1.113 0.000 1.462 53 H HN 0.101 nan 8.280 nan 0.000 0.516 54 R N 3.163 123.574 120.500 -0.148 0.000 2.393 54 R HA 0.314 4.653 4.340 -0.000 0.000 0.310 54 R C -2.366 174.082 176.300 0.247 0.000 0.968 54 R CA -1.900 54.227 56.100 0.045 0.000 0.867 54 R CB 1.093 31.424 30.300 0.052 0.000 1.124 54 R HN 0.513 nan 8.270 nan 0.000 0.450 55 P HA 0.061 nan 4.420 nan 0.000 0.273 55 P C -0.547 176.851 177.300 0.164 0.000 1.250 55 P CA -0.388 62.898 63.100 0.311 0.000 0.793 55 P CB 0.582 32.401 31.700 0.199 0.000 1.011 56 S N -0.162 115.609 115.700 0.118 0.000 2.549 56 S HA 0.375 4.845 4.470 -0.000 0.000 0.283 56 S C 1.374 176.008 174.600 0.057 0.000 1.320 56 S CA 1.089 59.335 58.200 0.078 0.000 1.058 56 S CB -0.583 62.653 63.200 0.059 0.000 0.882 56 S HN 0.879 nan 8.310 nan 0.000 0.498 57 G N 2.834 111.664 108.800 0.050 0.000 2.195 57 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 57 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 57 G C -0.018 174.903 174.900 0.036 0.000 0.984 57 G CA -0.229 44.894 45.100 0.037 0.000 0.633 57 G HN 0.597 nan 8.290 nan 0.000 0.525 58 I N 2.123 122.719 120.570 0.043 0.000 2.371 58 I HA 0.491 4.661 4.170 -0.000 0.000 0.290 58 I C 1.160 177.331 176.117 0.089 0.000 1.028 58 I CA -0.038 61.282 61.300 0.033 0.000 1.345 58 I CB 1.678 39.672 38.000 -0.009 0.000 1.407 58 I HN 0.156 nan 8.210 nan 0.000 0.501 59 S N 5.369 121.156 115.700 0.146 0.000 2.558 59 S HA -0.036 4.434 4.470 -0.000 0.000 0.291 59 S C 1.520 176.238 174.600 0.196 0.000 1.306 59 S CA -0.363 57.949 58.200 0.186 0.000 1.056 59 S CB 0.240 63.593 63.200 0.255 0.000 0.836 59 S HN 0.757 nan 8.310 nan 0.000 0.504 60 N N 4.965 123.724 118.700 0.099 0.000 2.585 60 N HA -0.122 4.618 4.740 -0.000 0.000 0.188 60 N C 1.158 176.677 175.510 0.016 0.000 1.102 60 N CA 0.546 53.626 53.050 0.051 0.000 0.920 60 N CB -0.195 38.304 38.487 0.019 0.000 0.963 60 N HN 0.609 nan 8.380 nan 0.000 0.447 61 R N -0.223 120.278 120.500 0.001 0.000 2.189 61 R HA 0.091 4.431 4.340 -0.000 0.000 0.218 61 R C -0.055 176.050 176.300 -0.324 0.000 1.074 61 R CA 0.476 56.476 56.100 -0.167 0.000 0.991 61 R CB -0.093 30.066 30.300 -0.234 0.000 0.883 61 R HN 0.140 nan 8.270 nan 0.000 0.457 62 F N 1.177 121.088 119.950 -0.064 0.000 2.404 62 F HA 0.168 4.695 4.527 -0.000 0.000 0.358 62 F C 0.421 176.151 175.800 -0.117 0.000 1.120 62 F CA -0.507 57.435 58.000 -0.097 0.000 1.144 62 F CB 1.334 40.303 39.000 -0.052 0.000 1.133 62 F HN -0.136 nan 8.300 nan 0.000 0.495 63 S N 1.518 117.187 115.700 -0.051 0.000 2.548 63 S HA 0.916 5.386 4.470 -0.000 0.000 0.286 63 S C -0.449 174.066 174.600 -0.142 0.000 1.098 63 S CA -0.956 57.191 58.200 -0.087 0.000 0.930 63 S CB 1.825 64.963 63.200 -0.103 0.000 1.070 63 S HN 0.809 nan 8.310 nan 0.000 0.480 64 G N -0.010 108.721 108.800 -0.115 0.000 2.448 64 G HA2 0.691 4.651 3.960 -0.000 0.000 0.324 64 G HA3 0.691 4.651 3.960 -0.000 0.000 0.324 64 G C -1.028 173.844 174.900 -0.045 0.000 1.203 64 G CA -0.748 44.300 45.100 -0.088 0.000 0.954 64 G HN 0.912 nan 8.290 nan 0.000 0.480 65 S N -0.216 115.489 115.700 0.008 0.000 2.607 65 S HA 0.764 5.234 4.470 -0.000 0.000 0.273 65 S C -1.284 173.363 174.600 0.077 0.000 1.148 65 S CA -0.805 57.406 58.200 0.018 0.000 0.833 65 S CB 2.060 65.251 63.200 -0.014 0.000 1.130 65 S HN 0.691 nan 8.310 nan 0.000 0.470 66 K N 1.108 121.543 120.400 0.060 0.000 2.525 66 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 66 K C -1.895 174.732 176.600 0.045 0.000 0.934 66 K CA -0.489 55.841 56.287 0.073 0.000 0.802 66 K CB 1.690 34.239 32.500 0.082 0.000 1.295 66 K HN 0.722 nan 8.250 nan 0.000 0.433 67 S N 1.938 117.665 115.700 0.044 0.000 2.737 67 S HA 0.604 5.073 4.470 -0.000 0.000 0.269 67 S C 0.421 175.038 174.600 0.028 0.000 1.150 67 S CA -0.068 58.149 58.200 0.028 0.000 1.077 67 S CB 1.182 64.394 63.200 0.021 0.000 1.075 67 S HN 1.119 nan 8.310 nan 0.000 0.476 68 G N 4.266 113.078 108.800 0.021 0.000 2.602 68 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.310 68 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.310 68 G C 0.405 175.319 174.900 0.023 0.000 1.183 68 G CA 0.564 45.673 45.100 0.016 0.000 0.979 68 G HN 0.725 nan 8.290 nan 0.000 0.545 69 N N 1.799 120.514 118.700 0.025 0.000 2.314 69 N HA 0.261 5.001 4.740 -0.000 0.000 0.200 69 N C 0.032 175.570 175.510 0.047 0.000 1.135 69 N CA 1.007 54.077 53.050 0.032 0.000 0.835 69 N CB 0.506 39.008 38.487 0.025 0.000 0.989 69 N HN 0.521 nan 8.380 nan 0.000 0.478 70 T N 0.204 114.791 114.554 0.055 0.000 2.807 70 T HA 0.714 5.064 4.350 -0.000 0.000 0.279 70 T C -0.327 174.435 174.700 0.104 0.000 0.993 70 T CA -0.698 61.448 62.100 0.076 0.000 0.970 70 T CB 2.192 71.099 68.868 0.064 0.000 0.950 70 T HN 0.074 nan 8.240 nan 0.000 0.441 71 A N 2.369 125.285 122.820 0.160 0.000 2.337 71 A HA 0.880 5.200 4.320 -0.000 0.000 0.331 71 A C -0.284 177.508 177.584 0.346 0.000 1.137 71 A CA -0.697 51.491 52.037 0.252 0.000 0.807 71 A CB 1.219 20.392 19.000 0.289 0.000 1.250 71 A HN 0.700 nan 8.150 nan 0.000 0.468 72 S N 0.010 115.879 115.700 0.281 0.000 2.541 72 S HA 0.608 5.078 4.470 -0.000 0.000 0.280 72 S C -1.309 173.169 174.600 -0.204 0.000 1.112 72 S CA -0.401 57.851 58.200 0.088 0.000 0.925 72 S CB 1.484 64.684 63.200 0.001 0.000 1.067 72 S HN 0.857 nan 8.310 nan 0.000 0.479 73 L N 2.849 123.686 121.223 -0.643 0.000 2.325 73 L HA 0.673 5.013 4.340 -0.000 0.000 0.281 73 L C -0.691 175.870 176.870 -0.515 0.000 1.004 73 L CA 0.292 54.586 54.840 -0.910 0.000 0.823 73 L CB 1.496 42.495 42.059 -1.766 0.000 1.236 73 L HN 0.631 nan 8.230 nan 0.000 0.415 74 T N 6.328 120.663 114.554 -0.365 0.000 2.797 74 T HA 0.621 4.971 4.350 -0.000 0.000 0.279 74 T C -0.245 174.250 174.700 -0.343 0.000 0.991 74 T CA -0.108 61.815 62.100 -0.295 0.000 0.979 74 T CB 0.972 69.713 68.868 -0.211 0.000 0.943 74 T HN 0.424 nan 8.240 nan 0.000 0.444 75 I N 3.198 123.535 120.570 -0.389 0.000 2.382 75 I HA 0.338 4.508 4.170 -0.000 0.000 0.285 75 I C 0.553 176.448 176.117 -0.370 0.000 1.007 75 I CA -0.696 60.278 61.300 -0.543 0.000 1.142 75 I CB 1.443 39.061 38.000 -0.636 0.000 1.289 75 I HN 0.626 nan 8.210 nan 0.000 0.453 76 S N 3.737 119.236 115.700 -0.336 0.000 2.617 76 S HA 0.667 5.136 4.470 -0.000 0.000 0.283 76 S C 0.826 175.314 174.600 -0.187 0.000 1.189 76 S CA -0.054 58.018 58.200 -0.213 0.000 1.036 76 S CB 1.633 64.737 63.200 -0.161 0.000 1.014 76 S HN 1.161 nan 8.310 nan 0.000 0.522 77 G N 1.687 110.416 108.800 -0.118 0.000 2.371 77 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.299 77 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.299 77 G C -0.049 174.818 174.900 -0.054 0.000 1.014 77 G CA -0.012 45.047 45.100 -0.069 0.000 1.097 77 G HN 0.927 nan 8.290 nan 0.000 0.512 78 L N 0.909 122.086 121.223 -0.075 0.000 2.678 78 L HA -0.011 4.329 4.340 -0.000 0.000 0.285 78 L C 0.994 177.886 176.870 0.036 0.000 1.233 78 L CA 0.706 55.516 54.840 -0.050 0.000 0.920 78 L CB 0.317 42.339 42.059 -0.061 0.000 1.176 78 L HN 0.534 nan 8.230 nan 0.000 0.495 79 H N 4.421 123.484 119.070 -0.012 0.000 2.622 79 H HA 0.187 4.742 4.556 -0.000 0.000 0.363 79 H C 0.726 176.092 175.328 0.063 0.000 1.151 79 H CA -0.734 55.332 56.048 0.030 0.000 1.184 79 H CB 1.765 31.555 29.762 0.046 0.000 1.643 79 H HN 0.581 nan 8.280 nan 0.000 0.531 80 I N 1.461 121.871 120.570 -0.266 0.000 2.530 80 I HA -0.216 3.954 4.170 -0.000 0.000 0.257 80 I C 1.938 178.159 176.117 0.172 0.000 1.179 80 I CA 1.466 62.753 61.300 -0.022 0.000 1.440 80 I CB -0.697 37.262 38.000 -0.068 0.000 1.087 80 I HN 0.641 nan 8.210 nan 0.000 0.440 81 E N 0.708 121.149 120.200 0.400 0.000 2.511 81 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 81 E C 0.565 177.340 176.600 0.291 0.000 1.066 81 E CA 0.723 57.317 56.400 0.323 0.000 0.871 81 E CB -0.387 29.492 29.700 0.299 0.000 0.863 81 E HN 0.523 nan 8.360 nan 0.000 0.520 82 D N 1.345 121.940 120.400 0.325 0.000 2.354 82 D HA 0.016 4.656 4.640 -0.000 0.000 0.209 82 D C 0.025 176.559 176.300 0.389 0.000 1.015 82 D CA 0.199 54.441 54.000 0.404 0.000 0.867 82 D CB 0.072 41.081 40.800 0.348 0.000 0.933 82 D HN 0.272 nan 8.370 nan 0.000 0.520 83 E N 0.729 121.086 120.200 0.262 0.000 2.465 83 E HA 0.351 4.701 4.350 -0.000 0.000 0.260 83 E C 0.632 177.360 176.600 0.213 0.000 0.980 83 E CA 0.359 56.893 56.400 0.224 0.000 0.927 83 E CB 0.828 30.627 29.700 0.166 0.000 0.934 83 E HN 0.213 nan 8.360 nan 0.000 0.459 84 G N 3.115 112.043 108.800 0.213 0.000 2.356 84 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.288 84 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.288 84 G C -1.679 173.285 174.900 0.107 0.000 1.302 84 G CA -0.926 44.239 45.100 0.107 0.000 0.887 84 G HN 0.430 nan 8.290 nan 0.000 0.521 85 D N 0.256 120.644 120.400 -0.020 0.000 2.198 85 D HA 0.551 5.191 4.640 -0.000 0.000 0.245 85 D C -0.976 175.150 176.300 -0.289 0.000 1.079 85 D CA 0.336 54.267 54.000 -0.115 0.000 0.854 85 D CB 1.355 42.079 40.800 -0.127 0.000 1.148 85 D HN 0.288 nan 8.370 nan 0.000 0.456 86 Y N 1.173 121.320 120.300 -0.255 0.000 2.335 86 Y HA 0.408 4.958 4.550 -0.000 0.000 0.338 86 Y C -0.330 175.486 175.900 -0.141 0.000 0.977 86 Y CA -0.861 57.231 58.100 -0.013 0.000 1.114 86 Y CB 1.135 39.694 38.460 0.164 0.000 1.182 86 Y HN 0.179 nan 8.280 nan 0.000 0.463 87 F N 2.551 122.791 119.950 0.484 0.000 2.493 87 F HA 0.500 5.027 4.527 -0.000 0.000 0.329 87 F C -0.010 175.956 175.800 0.277 0.000 1.126 87 F CA -1.264 56.966 58.000 0.383 0.000 0.937 87 F CB 1.008 40.213 39.000 0.343 0.000 1.146 87 F HN 0.491 nan 8.300 nan 0.000 0.442 88 c N 0.714 119.316 118.600 0.002 0.000 2.405 88 c HA 0.866 5.436 4.570 -0.000 0.000 0.365 88 c C 0.213 174.201 174.090 -0.171 0.000 1.233 88 c CA -0.685 55.251 56.329 -0.655 0.000 2.230 88 c CB 0.826 42.554 42.510 -1.303 0.000 2.443 88 c HN 0.851 nan 8.230 nan 0.000 0.556 89 S N 0.963 116.500 115.700 -0.272 0.000 2.569 89 S HA 0.798 5.268 4.470 -0.000 0.000 0.280 89 S C -0.881 173.563 174.600 -0.261 0.000 1.111 89 S CA -0.160 57.828 58.200 -0.354 0.000 0.887 89 S CB 1.850 64.712 63.200 -0.563 0.000 1.095 89 S HN 1.289 nan 8.310 nan 0.000 0.476 90 S N 2.014 117.570 115.700 -0.240 0.000 2.564 90 S HA 0.672 5.142 4.470 -0.000 0.000 0.274 90 S C -1.331 173.179 174.600 -0.149 0.000 1.124 90 S CA -0.642 57.478 58.200 -0.135 0.000 0.869 90 S CB 1.240 64.407 63.200 -0.054 0.000 1.105 90 S HN 0.804 nan 8.310 nan 0.000 0.472 91 L N 3.156 124.286 121.223 -0.156 0.000 2.417 91 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 91 L C 0.165 176.885 176.870 -0.249 0.000 1.158 91 L CA 0.765 55.442 54.840 -0.272 0.000 0.819 91 L CB 1.113 42.897 42.059 -0.459 0.000 1.112 91 L HN 0.691 nan 8.230 nan 0.000 0.458 92 T N 2.193 116.628 114.554 -0.199 0.000 2.945 92 T HA 0.229 4.579 4.350 -0.000 0.000 0.286 92 T C 0.522 175.198 174.700 -0.040 0.000 1.025 92 T CA 0.135 62.213 62.100 -0.036 0.000 1.039 92 T CB 1.213 70.076 68.868 -0.008 0.000 1.068 92 T HN 0.753 nan 8.240 nan 0.000 0.497 93 D N 0.849 121.382 120.400 0.222 0.000 2.378 93 D HA -0.091 4.549 4.640 -0.000 0.000 0.222 93 D C 1.436 177.788 176.300 0.087 0.000 0.980 93 D CA 0.922 55.101 54.000 0.298 0.000 0.907 93 D CB 0.239 41.185 40.800 0.244 0.000 0.899 93 D HN 0.339 nan 8.370 nan 0.000 0.527 94 R N -1.027 119.458 120.500 -0.026 0.000 2.064 94 R HA 0.205 4.545 4.340 -0.000 0.000 0.210 94 R C 0.151 176.461 176.300 0.017 0.000 1.221 94 R CA 0.400 56.445 56.100 -0.091 0.000 1.055 94 R CB 0.137 30.223 30.300 -0.356 0.000 0.946 94 R HN 0.197 nan 8.270 nan 0.000 0.459 95 H N -2.316 116.701 119.070 -0.087 0.000 2.922 95 H HA 0.155 4.711 4.556 -0.000 0.000 0.226 95 H C -1.312 173.948 175.328 -0.113 0.000 1.324 95 H CA -0.776 55.227 56.048 -0.075 0.000 1.170 95 H CB 0.130 29.865 29.762 -0.044 0.000 1.780 95 H HN -0.076 nan 8.280 nan 0.000 0.382 96 R N 1.075 121.577 120.500 0.003 0.000 2.599 96 R HA 0.586 4.926 4.340 -0.000 0.000 0.295 96 R C -0.691 175.561 176.300 -0.081 0.000 0.963 96 R CA -0.789 55.242 56.100 -0.114 0.000 0.883 96 R CB 1.617 31.797 30.300 -0.199 0.000 1.171 96 R HN 0.456 nan 8.270 nan 0.000 0.450 97 I N 3.451 123.939 120.570 -0.136 0.000 2.465 97 I HA 0.424 4.593 4.170 -0.000 0.000 0.291 97 I C -0.204 175.821 176.117 -0.153 0.000 1.014 97 I CA -0.843 60.425 61.300 -0.053 0.000 1.093 97 I CB 1.174 39.173 38.000 -0.002 0.000 1.267 97 I HN 0.376 nan 8.210 nan 0.000 0.431 98 F N 2.460 122.404 119.950 -0.011 0.000 2.483 98 F HA 0.686 5.213 4.527 -0.000 0.000 0.329 98 F C 1.169 176.997 175.800 0.046 0.000 1.064 98 F CA -0.216 57.786 58.000 0.002 0.000 0.986 98 F CB 1.703 40.677 39.000 -0.043 0.000 1.218 98 F HN 0.494 nan 8.300 nan 0.000 0.484 99 G N -0.040 108.947 108.800 0.311 0.000 2.588 99 G HA2 0.394 4.353 3.960 -0.000 0.000 0.281 99 G HA3 0.394 4.353 3.960 -0.000 0.000 0.281 99 G C 0.918 176.011 174.900 0.321 0.000 1.236 99 G CA -0.254 44.985 45.100 0.232 0.000 0.969 99 G HN 0.886 nan 8.290 nan 0.000 0.504 100 G N -1.425 107.514 108.800 0.232 0.000 2.448 100 G HA2 0.445 4.405 3.960 -0.000 0.000 0.218 100 G HA3 0.445 4.405 3.960 -0.000 0.000 0.218 100 G C 0.977 176.039 174.900 0.271 0.000 1.135 100 G CA 1.039 46.275 45.100 0.227 0.000 0.784 100 G HN 2.019 nan 8.290 nan 0.000 0.543 101 G N -2.209 106.675 108.800 0.139 0.000 2.650 101 G HA2 0.245 4.205 3.960 -0.000 0.000 0.686 101 G HA3 0.245 4.205 3.960 -0.000 0.000 0.686 101 G C -0.695 174.116 174.900 -0.149 0.000 1.205 101 G CA -0.361 44.554 45.100 -0.308 0.000 0.781 101 G HN 0.626 nan 8.290 nan 0.000 0.648 102 T N 1.417 115.869 114.554 -0.170 0.000 2.879 102 T HA 0.528 4.878 4.350 -0.000 0.000 0.290 102 T C 0.128 174.823 174.700 -0.008 0.000 0.993 102 T CA -0.634 61.451 62.100 -0.025 0.000 0.975 102 T CB 1.732 70.633 68.868 0.055 0.000 0.981 102 T HN 0.737 nan 8.240 nan 0.000 0.439 103 K N 3.118 123.513 120.400 -0.008 0.000 2.312 103 K HA 0.489 4.809 4.320 -0.000 0.000 0.287 103 K C -0.817 175.802 176.600 0.032 0.000 1.062 103 K CA -0.436 55.862 56.287 0.018 0.000 0.934 103 K CB 0.482 32.972 32.500 -0.016 0.000 1.027 103 K HN 0.320 nan 8.250 nan 0.000 0.478 104 V N 5.022 125.000 119.914 0.108 0.000 2.350 104 V HA 0.214 4.334 4.120 -0.000 0.000 0.276 104 V C 0.091 176.223 176.094 0.064 0.000 1.028 104 V CA -0.419 61.924 62.300 0.071 0.000 0.860 104 V CB 1.373 33.252 31.823 0.093 0.000 0.990 104 V HN 0.971 nan 8.190 nan 0.000 0.453 105 T N 5.472 120.022 114.554 -0.006 0.000 2.780 105 T HA 0.729 5.079 4.350 -0.000 0.000 0.263 105 T C -0.632 174.070 174.700 0.004 0.000 0.993 105 T CA -0.629 61.463 62.100 -0.014 0.000 1.010 105 T CB 1.072 69.856 68.868 -0.141 0.000 1.642 105 T HN 0.337 nan 8.240 nan 0.000 0.587 106 L N 0.613 121.900 121.223 0.107 0.000 2.446 106 L HA 0.600 4.940 4.340 -0.000 0.000 0.268 106 L C 0.709 177.689 176.870 0.184 0.000 0.975 106 L CA -0.720 54.252 54.840 0.220 0.000 0.848 106 L CB 1.777 43.933 42.059 0.162 0.000 1.225 106 L HN 0.905 nan 8.230 nan 0.000 0.410 107 G N 2.275 111.209 108.800 0.223 0.000 3.228 107 G HA2 0.278 4.238 3.960 -0.000 0.000 0.245 107 G HA3 0.278 4.238 3.960 -0.000 0.000 0.245 107 G C -0.011 174.867 174.900 -0.037 0.000 1.051 107 G CA 0.166 45.304 45.100 0.063 0.000 0.809 107 G HN 0.600 nan 8.290 nan 0.000 0.531 108 Q N -0.482 119.282 119.800 -0.061 0.000 2.633 108 Q HA 0.473 4.813 4.340 -0.000 0.000 0.289 108 Q C -3.229 172.761 176.000 -0.016 0.000 0.940 108 Q CA -1.808 53.907 55.803 -0.146 0.000 0.785 108 Q CB 1.369 29.892 28.738 -0.358 0.000 1.467 108 Q HN -0.057 nan 8.270 nan 0.000 0.401 109 P HA 0.087 nan 4.420 nan 0.000 0.271 109 P C -0.956 176.466 177.300 0.203 0.000 1.218 109 P CA -0.045 63.112 63.100 0.095 0.000 0.780 109 P CB 0.618 32.348 31.700 0.051 0.000 0.901 110 K N 1.148 121.709 120.400 0.267 0.000 2.436 110 K HA 0.424 4.744 4.320 -0.000 0.000 0.275 110 K C 0.140 176.896 176.600 0.260 0.000 0.999 110 K CA 0.039 56.526 56.287 0.334 0.000 0.980 110 K CB 0.326 32.950 32.500 0.207 0.000 0.919 110 K HN 0.547 nan 8.250 nan 0.000 0.484 111 A N 1.704 124.710 122.820 0.310 0.000 2.374 111 A HA 0.621 4.941 4.320 -0.000 0.000 0.305 111 A C -0.710 176.986 177.584 0.187 0.000 1.053 111 A CA -0.784 51.375 52.037 0.204 0.000 0.726 111 A CB 1.481 20.575 19.000 0.156 0.000 1.229 111 A HN 0.734 nan 8.150 nan 0.000 0.431 112 A N 3.556 126.455 122.820 0.132 0.000 2.351 112 A HA 0.737 5.056 4.320 -0.000 0.000 0.257 112 A C -2.213 175.355 177.584 -0.026 0.000 1.087 112 A CA -1.295 50.783 52.037 0.068 0.000 0.798 112 A CB -0.291 18.764 19.000 0.092 0.000 1.033 112 A HN 0.625 nan 8.150 nan 0.000 0.488 113 P HA 0.223 nan 4.420 nan 0.000 0.274 113 P C -0.556 176.734 177.300 -0.017 0.000 1.237 113 P CA -0.218 62.856 63.100 -0.043 0.000 0.793 113 P CB 0.958 32.519 31.700 -0.231 0.000 0.977 114 S N 0.515 116.230 115.700 0.025 0.000 2.438 114 S HA 0.357 4.827 4.470 -0.000 0.000 0.293 114 S C -0.103 174.487 174.600 -0.016 0.000 1.141 114 S CA -0.549 57.653 58.200 0.004 0.000 1.080 114 S CB 0.447 63.660 63.200 0.022 0.000 0.978 114 S HN 0.177 nan 8.310 nan 0.000 0.479 115 V N 4.144 124.025 119.914 -0.055 0.000 2.384 115 V HA 0.482 4.602 4.120 -0.000 0.000 0.287 115 V C -0.076 175.952 176.094 -0.110 0.000 1.020 115 V CA -0.563 61.685 62.300 -0.088 0.000 0.850 115 V CB 1.673 33.421 31.823 -0.124 0.000 0.987 115 V HN 0.869 nan 8.190 nan 0.000 0.436 116 T N 6.301 120.778 114.554 -0.128 0.000 2.809 116 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 116 T C -0.734 173.785 174.700 -0.302 0.000 0.992 116 T CA -0.307 61.645 62.100 -0.248 0.000 0.957 116 T CB 1.406 70.124 68.868 -0.250 0.000 0.942 116 T HN 0.398 nan 8.240 nan 0.000 0.439 117 L N 4.322 125.345 121.223 -0.334 0.000 2.287 117 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 117 L C -1.554 175.146 176.870 -0.283 0.000 1.022 117 L CA -0.663 54.059 54.840 -0.195 0.000 0.814 117 L CB 0.141 42.152 42.059 -0.080 0.000 1.217 117 L HN 0.536 nan 8.230 nan 0.000 0.420 118 F N 7.062 127.054 119.950 0.070 0.000 2.415 118 F HA 0.588 5.115 4.527 -0.000 0.000 0.348 118 F C -1.760 174.048 175.800 0.015 0.000 1.119 118 F CA -1.681 56.346 58.000 0.044 0.000 1.069 118 F CB 1.157 40.173 39.000 0.027 0.000 1.124 118 F HN 0.458 nan 8.300 nan 0.000 0.472 119 P HA 0.230 nan 4.420 nan 0.000 0.276 119 P C -2.732 174.425 177.300 -0.238 0.000 1.261 119 P CA -1.855 61.198 63.100 -0.078 0.000 0.800 119 P CB 0.007 31.764 31.700 0.095 0.000 1.066 120 P HA 0.024 nan 4.420 nan 0.000 0.265 120 P C 0.239 177.393 177.300 -0.243 0.000 1.193 120 P CA 0.315 63.140 63.100 -0.458 0.000 0.765 120 P CB -0.002 31.257 31.700 -0.736 0.000 0.823 121 S N 0.966 116.583 115.700 -0.139 0.000 2.585 121 S HA 0.090 4.560 4.470 -0.000 0.000 0.273 121 S C 1.437 176.004 174.600 -0.055 0.000 1.339 121 S CA 0.134 58.293 58.200 -0.067 0.000 1.028 121 S CB 0.361 63.523 63.200 -0.063 0.000 0.906 121 S HN 0.481 nan 8.310 nan 0.000 0.528 122 S N 0.720 116.414 115.700 -0.009 0.000 2.419 122 S HA -0.148 4.322 4.470 -0.000 0.000 0.233 122 S C 1.418 176.013 174.600 -0.007 0.000 1.016 122 S CA 0.990 59.195 58.200 0.009 0.000 0.974 122 S CB -0.714 62.505 63.200 0.031 0.000 0.786 122 S HN 0.821 nan 8.310 nan 0.000 0.492 123 E N 1.146 121.333 120.200 -0.020 0.000 2.077 123 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 123 E C 2.213 178.791 176.600 -0.037 0.000 0.989 123 E CA 1.234 57.619 56.400 -0.025 0.000 0.800 123 E CB -0.147 29.534 29.700 -0.031 0.000 0.746 123 E HN 0.739 nan 8.360 nan 0.000 0.452 124 E N 0.598 120.764 120.200 -0.057 0.000 2.072 124 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 124 E C 2.236 178.797 176.600 -0.064 0.000 0.985 124 E CA 0.484 56.841 56.400 -0.072 0.000 0.801 124 E CB 0.056 29.692 29.700 -0.106 0.000 0.750 124 E HN 0.180 nan 8.360 nan 0.000 0.452 125 L N 0.562 121.749 121.223 -0.060 0.000 2.079 125 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 125 L C 2.538 179.407 176.870 -0.002 0.000 1.081 125 L CA 1.291 56.115 54.840 -0.027 0.000 0.752 125 L CB -0.330 41.734 42.059 0.007 0.000 0.896 125 L HN 0.187 nan 8.230 nan 0.000 0.433 126 Q N -0.539 119.259 119.800 -0.004 0.000 2.369 126 Q HA -0.044 4.295 4.340 -0.000 0.000 0.206 126 Q C 1.852 177.848 176.000 -0.007 0.000 0.963 126 Q CA 0.949 56.753 55.803 0.001 0.000 0.894 126 Q CB 0.003 28.742 28.738 0.002 0.000 0.965 126 Q HN 0.525 nan 8.270 nan 0.000 0.475 127 A N 0.629 123.438 122.820 -0.018 0.000 2.379 127 A HA 0.031 4.351 4.320 -0.000 0.000 0.236 127 A C 0.367 177.938 177.584 -0.022 0.000 1.272 127 A CA -0.231 51.792 52.037 -0.023 0.000 0.886 127 A CB 0.099 19.079 19.000 -0.033 0.000 0.962 127 A HN 0.378 nan 8.150 nan 0.000 0.504 128 N N -0.643 118.049 118.700 -0.015 0.000 2.754 128 N HA -0.140 4.600 4.740 -0.000 0.000 0.248 128 N C -0.707 174.791 175.510 -0.021 0.000 1.093 128 N CA 1.390 54.435 53.050 -0.008 0.000 0.699 128 N CB -0.782 37.704 38.487 -0.002 0.000 1.016 128 N HN 0.707 nan 8.380 nan 0.000 0.552 129 K N -0.244 120.131 120.400 -0.040 0.000 2.482 129 K HA 0.853 5.173 4.320 -0.000 0.000 0.257 129 K C -0.978 175.562 176.600 -0.099 0.000 0.969 129 K CA -0.496 55.753 56.287 -0.064 0.000 0.842 129 K CB 2.126 34.583 32.500 -0.072 0.000 1.359 129 K HN 0.159 nan 8.250 nan 0.000 0.441 130 A N 0.956 123.696 122.820 -0.133 0.000 2.465 130 A HA 0.652 4.972 4.320 -0.000 0.000 0.292 130 A C -1.356 176.086 177.584 -0.238 0.000 1.041 130 A CA -0.632 51.267 52.037 -0.229 0.000 0.718 130 A CB 1.543 20.392 19.000 -0.252 0.000 1.266 130 A HN 0.475 nan 8.150 nan 0.000 0.403 131 T N 2.672 117.068 114.554 -0.264 0.000 2.928 131 T HA 0.513 4.863 4.350 -0.000 0.000 0.296 131 T C -0.716 173.859 174.700 -0.208 0.000 1.000 131 T CA -0.273 61.706 62.100 -0.202 0.000 0.989 131 T CB 0.943 69.746 68.868 -0.109 0.000 1.005 131 T HN 0.497 nan 8.240 nan 0.000 0.442 132 L N 3.069 124.157 121.223 -0.224 0.000 2.276 132 L HA 0.607 4.947 4.340 -0.000 0.000 0.286 132 L C -0.395 176.538 176.870 0.105 0.000 1.061 132 L CA -0.762 54.019 54.840 -0.097 0.000 0.807 132 L CB 1.179 43.157 42.059 -0.136 0.000 1.177 132 L HN 0.381 nan 8.230 nan 0.000 0.429 133 V N 2.905 122.963 119.914 0.239 0.000 2.357 133 V HA 0.228 4.347 4.120 -0.000 0.000 0.284 133 V C -0.394 175.864 176.094 0.272 0.000 1.018 133 V CA -0.586 61.861 62.300 0.246 0.000 0.841 133 V CB 1.606 33.597 31.823 0.280 0.000 0.991 133 V HN 0.846 nan 8.190 nan 0.000 0.437 134 c N 7.794 126.507 118.600 0.188 0.000 2.251 134 c HA 0.684 5.254 4.570 -0.000 0.000 0.323 134 c C -0.206 173.881 174.090 -0.007 0.000 1.241 134 c CA -0.617 55.753 56.329 0.068 0.000 1.601 134 c CB -0.865 41.617 42.510 -0.047 0.000 2.251 134 c HN 0.832 nan 8.230 nan 0.000 0.488 135 L N 7.477 128.714 121.223 0.024 0.000 2.287 135 L HA 0.597 4.937 4.340 -0.000 0.000 0.287 135 L C -0.412 176.473 176.870 0.025 0.000 1.022 135 L CA -0.322 54.547 54.840 0.049 0.000 0.814 135 L CB 1.186 43.327 42.059 0.137 0.000 1.217 135 L HN 0.512 nan 8.230 nan 0.000 0.420 136 I N 2.995 123.600 120.570 0.058 0.000 2.355 136 I HA 0.477 4.647 4.170 -0.000 0.000 0.288 136 I C 0.107 176.387 176.117 0.271 0.000 0.999 136 I CA 0.126 61.475 61.300 0.081 0.000 1.163 136 I CB 1.673 39.654 38.000 -0.033 0.000 1.316 136 I HN 0.695 nan 8.210 nan 0.000 0.454 137 S N 2.524 118.378 115.700 0.256 0.000 2.685 137 S HA 0.513 4.983 4.470 -0.000 0.000 0.282 137 S C -0.361 174.381 174.600 0.235 0.000 1.159 137 S CA -0.784 57.563 58.200 0.245 0.000 0.833 137 S CB 1.877 65.147 63.200 0.115 0.000 1.151 137 S HN 0.658 nan 8.310 nan 0.000 0.485 138 D N 0.195 120.645 120.400 0.083 0.000 2.811 138 D HA -0.139 4.501 4.640 -0.000 0.000 0.231 138 D C -0.314 176.050 176.300 0.107 0.000 1.157 138 D CA 1.355 55.382 54.000 0.045 0.000 0.716 138 D CB -1.584 39.243 40.800 0.045 0.000 1.077 138 D HN 0.577 nan 8.370 nan 0.000 0.428 139 F N -1.035 118.927 119.950 0.019 0.000 2.440 139 F HA 0.691 5.218 4.527 -0.000 0.000 0.328 139 F C -0.421 175.487 175.800 0.180 0.000 1.070 139 F CA -1.247 56.706 58.000 -0.079 0.000 1.011 139 F CB 1.188 39.958 39.000 -0.383 0.000 1.226 139 F HN -0.097 nan 8.300 nan 0.000 0.491 140 Y N 2.198 122.623 120.300 0.209 0.000 2.348 140 Y HA 0.455 5.005 4.550 -0.000 0.000 0.321 140 Y C -3.056 173.075 175.900 0.384 0.000 1.163 140 Y CA -2.588 55.671 58.100 0.265 0.000 1.070 140 Y CB 2.106 40.673 38.460 0.179 0.000 1.250 140 Y HN 0.432 nan 8.280 nan 0.000 0.425 141 P HA 0.211 nan 4.420 nan 0.000 0.272 141 P C 0.034 177.280 177.300 -0.089 0.000 1.240 141 P CA -0.014 62.804 63.100 -0.470 0.000 0.791 141 P CB 0.804 32.249 31.700 -0.425 0.000 0.978 142 G N 0.310 108.713 108.800 -0.662 0.000 3.284 142 G HA2 0.414 4.374 3.960 -0.000 0.000 0.251 142 G HA3 0.414 4.374 3.960 -0.000 0.000 0.251 142 G C -0.244 174.538 174.900 -0.196 0.000 0.913 142 G CA 0.101 44.642 45.100 -0.932 0.000 1.947 142 G HN 0.628 nan 8.290 nan 0.000 0.635 143 A N 0.281 123.182 122.820 0.136 0.000 2.429 143 A HA 0.726 5.046 4.320 -0.000 0.000 0.289 143 A C -0.604 177.028 177.584 0.080 0.000 1.043 143 A CA -0.425 51.659 52.037 0.077 0.000 0.722 143 A CB 1.521 20.508 19.000 -0.021 0.000 1.243 143 A HN 1.323 nan 8.150 nan 0.000 0.415 144 V N -0.871 119.023 119.914 -0.034 0.000 3.114 144 V HA 0.922 5.042 4.120 -0.000 0.000 0.308 144 V C -0.425 175.618 176.094 -0.086 0.000 1.168 144 V CA -0.631 61.586 62.300 -0.138 0.000 1.015 144 V CB 1.608 33.168 31.823 -0.438 0.000 1.050 144 V HN 0.741 nan 8.190 nan 0.000 0.433 145 T N 2.121 116.623 114.554 -0.087 0.000 2.779 145 T HA 0.695 5.045 4.350 -0.000 0.000 0.280 145 T C -0.604 174.045 174.700 -0.086 0.000 0.987 145 T CA -0.317 61.748 62.100 -0.057 0.000 0.966 145 T CB 1.410 70.255 68.868 -0.039 0.000 0.933 145 T HN 0.781 nan 8.240 nan 0.000 0.442 146 V N 2.755 122.632 119.914 -0.061 0.000 2.448 146 V HA 0.848 4.968 4.120 -0.000 0.000 0.295 146 V C -0.040 176.019 176.094 -0.058 0.000 1.025 146 V CA -0.867 61.371 62.300 -0.103 0.000 0.859 146 V CB 1.294 33.069 31.823 -0.080 0.000 0.988 146 V HN 1.050 nan 8.190 nan 0.000 0.431 147 A N 4.282 127.017 122.820 -0.143 0.000 2.371 147 A HA 0.871 5.191 4.320 -0.000 0.000 0.311 147 A C -1.651 175.841 177.584 -0.152 0.000 1.068 147 A CA -0.549 51.459 52.037 -0.048 0.000 0.744 147 A CB 1.077 20.061 19.000 -0.026 0.000 1.239 147 A HN 0.773 nan 8.150 nan 0.000 0.435 148 W N 1.228 122.543 121.300 0.025 0.000 2.627 148 W HA 0.669 5.329 4.660 -0.000 0.000 0.339 148 W C -0.026 176.517 176.519 0.040 0.000 1.058 148 W CA -0.245 57.128 57.345 0.046 0.000 1.223 148 W CB 1.993 31.494 29.460 0.069 0.000 1.389 148 W HN 0.556 nan 8.180 nan 0.000 0.541 149 K N 1.876 122.449 120.400 0.287 0.000 2.427 149 K HA 0.756 5.076 4.320 -0.000 0.000 0.252 149 K C -0.959 175.699 176.600 0.096 0.000 0.931 149 K CA -0.996 55.374 56.287 0.138 0.000 0.793 149 K CB 2.152 34.683 32.500 0.051 0.000 1.211 149 K HN 0.419 nan 8.250 nan 0.000 0.426 150 A N 3.446 126.212 122.820 -0.091 0.000 2.256 150 A HA 0.499 4.818 4.320 -0.000 0.000 0.317 150 A C -0.249 177.122 177.584 -0.354 0.000 1.318 150 A CA -0.204 51.521 52.037 -0.520 0.000 0.894 150 A CB 0.022 18.593 19.000 -0.713 0.000 1.165 150 A HN 0.891 nan 8.150 nan 0.000 0.525 151 D N 1.403 121.616 120.400 -0.313 0.000 4.370 151 D HA -0.261 4.379 4.640 -0.000 0.000 0.135 151 D C 1.384 177.641 176.300 -0.072 0.000 0.780 151 D CA 2.396 56.323 54.000 -0.122 0.000 1.097 151 D CB -1.359 39.428 40.800 -0.023 0.000 0.577 151 D HN 0.987 nan 8.370 nan 0.000 0.570 152 S N -0.825 114.852 115.700 -0.039 0.000 2.520 152 S HA 0.262 4.732 4.470 -0.000 0.000 0.219 152 S C 0.554 175.148 174.600 -0.011 0.000 1.028 152 S CA 0.485 58.673 58.200 -0.020 0.000 0.921 152 S CB 0.357 63.550 63.200 -0.013 0.000 0.844 152 S HN 0.483 nan 8.310 nan 0.000 0.495 153 S N 4.277 119.969 115.700 -0.013 0.000 2.545 153 S HA 0.504 4.974 4.470 -0.000 0.000 0.275 153 S C -2.647 171.960 174.600 0.010 0.000 1.299 153 S CA -1.241 56.960 58.200 0.002 0.000 1.048 153 S CB 0.366 63.572 63.200 0.011 0.000 0.938 153 S HN 0.300 nan 8.310 nan 0.000 0.496 154 P HA 0.308 nan 4.420 nan 0.000 0.277 154 P C -0.736 176.606 177.300 0.070 0.000 1.240 154 P CA -0.583 62.553 63.100 0.060 0.000 0.798 154 P CB 0.801 32.534 31.700 0.056 0.000 0.979 155 V N -0.383 119.601 119.914 0.116 0.000 2.443 155 V HA 0.427 4.547 4.120 -0.000 0.000 0.293 155 V C 0.690 176.853 176.094 0.115 0.000 1.021 155 V CA -0.483 61.880 62.300 0.104 0.000 0.848 155 V CB 1.627 33.510 31.823 0.100 0.000 0.998 155 V HN 0.398 nan 8.190 nan 0.000 0.424 156 K N 2.908 123.355 120.400 0.079 0.000 2.308 156 K HA 0.474 4.794 4.320 -0.000 0.000 0.197 156 K C 1.011 177.636 176.600 0.043 0.000 1.049 156 K CA 0.715 57.046 56.287 0.073 0.000 0.991 156 K CB 0.855 33.394 32.500 0.064 0.000 0.836 156 K HN 0.864 nan 8.250 nan 0.000 0.500 157 A N 0.781 123.618 122.820 0.028 0.000 2.401 157 A HA 0.460 4.780 4.320 -0.000 0.000 0.259 157 A C 1.010 178.579 177.584 -0.025 0.000 1.103 157 A CA 0.589 52.631 52.037 0.009 0.000 0.789 157 A CB -0.171 18.839 19.000 0.017 0.000 1.035 157 A HN 0.477 nan 8.150 nan 0.000 0.491 158 G N 0.745 109.523 108.800 -0.036 0.000 2.148 158 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.254 158 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.254 158 G C 0.112 174.940 174.900 -0.119 0.000 0.981 158 G CA 0.229 45.285 45.100 -0.074 0.000 0.670 158 G HN 1.357 nan 8.290 nan 0.000 0.528 159 V N 0.975 120.838 119.914 -0.085 0.000 2.439 159 V HA 0.631 4.751 4.120 -0.000 0.000 0.282 159 V C -0.139 175.973 176.094 0.031 0.000 1.039 159 V CA -0.518 61.735 62.300 -0.079 0.000 0.913 159 V CB 1.710 33.532 31.823 -0.002 0.000 0.983 159 V HN 0.293 nan 8.190 nan 0.000 0.460 160 E N 2.777 123.031 120.200 0.090 0.000 2.265 160 E HA 0.461 4.811 4.350 -0.000 0.000 0.262 160 E C -0.989 175.753 176.600 0.237 0.000 0.889 160 E CA -0.412 56.080 56.400 0.153 0.000 0.789 160 E CB 2.332 32.118 29.700 0.143 0.000 1.221 160 E HN 0.645 nan 8.360 nan 0.000 0.414 161 T N 1.341 116.009 114.554 0.190 0.000 2.863 161 T HA 0.439 4.789 4.350 -0.000 0.000 0.285 161 T C 0.321 175.114 174.700 0.156 0.000 1.009 161 T CA -0.747 61.456 62.100 0.172 0.000 0.989 161 T CB 1.558 70.516 68.868 0.150 0.000 1.004 161 T HN 0.477 nan 8.240 nan 0.000 0.455 162 T N 0.081 114.727 114.554 0.154 0.000 2.874 162 T HA 0.452 4.802 4.350 -0.000 0.000 0.281 162 T C 0.234 175.019 174.700 0.142 0.000 0.994 162 T CA -0.611 61.580 62.100 0.151 0.000 1.015 162 T CB 0.614 69.579 68.868 0.162 0.000 1.028 162 T HN 0.402 nan 8.240 nan 0.000 0.523 163 T N 3.816 118.453 114.554 0.138 0.000 2.856 163 T HA 0.420 4.770 4.350 -0.000 0.000 0.292 163 T C -2.279 172.532 174.700 0.186 0.000 0.980 163 T CA -0.683 61.504 62.100 0.145 0.000 1.091 163 T CB 0.597 69.539 68.868 0.123 0.000 0.936 163 T HN 0.545 nan 8.240 nan 0.000 0.503 164 P HA 0.136 nan 4.420 nan 0.000 0.265 164 P C -0.736 176.756 177.300 0.321 0.000 1.187 164 P CA -0.141 63.155 63.100 0.327 0.000 0.766 164 P CB 0.388 32.322 31.700 0.389 0.000 0.820 165 S N 1.212 117.063 115.700 0.252 0.000 2.570 165 S HA 0.492 4.962 4.470 -0.000 0.000 0.286 165 S C -0.578 173.961 174.600 -0.102 0.000 1.099 165 S CA -1.141 57.131 58.200 0.121 0.000 0.913 165 S CB 1.602 64.842 63.200 0.066 0.000 1.085 165 S HN 0.166 nan 8.310 nan 0.000 0.480 166 K N 1.337 121.550 120.400 -0.312 0.000 2.382 166 K HA 0.112 4.431 4.320 -0.000 0.000 0.275 166 K C 0.053 176.502 176.600 -0.252 0.000 1.009 166 K CA 0.014 56.006 56.287 -0.491 0.000 0.970 166 K CB 0.373 32.574 32.500 -0.499 0.000 0.934 166 K HN 0.775 nan 8.250 nan 0.000 0.479 167 Q N 1.274 120.931 119.800 -0.239 0.000 2.824 167 Q HA 0.179 4.518 4.340 -0.000 0.000 0.371 167 Q C -0.472 175.461 176.000 -0.112 0.000 1.071 167 Q CA -0.605 55.117 55.803 -0.134 0.000 1.064 167 Q CB 0.383 29.062 28.738 -0.097 0.000 1.332 167 Q HN 0.726 nan 8.270 nan 0.000 0.445 171 N N -0.593 118.007 118.700 -0.168 0.000 2.929 171 N HA -0.194 4.546 4.740 -0.000 0.000 0.234 171 N C -0.714 174.640 175.510 -0.260 0.000 0.908 171 N CA 1.430 54.350 53.050 -0.216 0.000 0.993 171 N CB -0.678 37.701 38.487 -0.180 0.000 1.075 171 N HN 0.636 nan 8.380 nan 0.000 0.603 172 K N -0.095 120.180 120.400 -0.209 0.000 2.102 172 K HA 0.338 4.657 4.320 -0.000 0.000 0.244 172 K C 0.082 176.514 176.600 -0.280 0.000 1.021 172 K CA -0.195 56.015 56.287 -0.129 0.000 0.913 172 K CB 0.506 32.962 32.500 -0.072 0.000 1.062 172 K HN 0.010 nan 8.250 nan 0.000 0.485 173 Y N -0.603 119.459 120.300 -0.396 0.000 2.519 173 Y HA 0.522 5.072 4.550 -0.000 0.000 0.324 173 Y C 0.126 175.510 175.900 -0.861 0.000 1.214 173 Y CA -0.638 57.067 58.100 -0.658 0.000 1.260 173 Y CB 1.922 39.829 38.460 -0.921 0.000 1.311 173 Y HN 0.618 nan 8.280 nan 0.000 0.505 174 A N 0.529 123.156 122.820 -0.321 0.000 2.594 174 A HA 0.931 5.251 4.320 -0.000 0.000 0.295 174 A C -1.647 176.092 177.584 0.259 0.000 1.071 174 A CA -0.175 51.894 52.037 0.053 0.000 0.685 174 A CB 1.298 20.328 19.000 0.050 0.000 1.285 174 A HN 1.000 nan 8.150 nan 0.000 0.405 175 A N 0.195 123.242 122.820 0.379 0.000 2.602 175 A HA 0.972 5.292 4.320 -0.000 0.000 0.290 175 A C -0.423 177.247 177.584 0.142 0.000 1.114 175 A CA 0.121 52.319 52.037 0.268 0.000 0.683 175 A CB 1.223 20.414 19.000 0.318 0.000 1.281 175 A HN 2.424 nan 8.150 nan 0.000 0.416 176 S N -0.433 115.308 115.700 0.069 0.000 2.546 176 S HA 0.847 5.317 4.470 -0.000 0.000 0.274 176 S C -0.709 173.808 174.600 -0.137 0.000 1.121 176 S CA -0.294 57.863 58.200 -0.072 0.000 0.887 176 S CB 1.614 64.738 63.200 -0.127 0.000 1.094 176 S HN 1.782 nan 8.310 nan 0.000 0.474 177 S N 0.735 116.308 115.700 -0.212 0.000 2.541 177 S HA 0.771 5.241 4.470 -0.000 0.000 0.280 177 S C -2.063 172.484 174.600 -0.088 0.000 1.112 177 S CA -0.560 57.642 58.200 0.003 0.000 0.925 177 S CB 0.711 64.097 63.200 0.310 0.000 1.067 177 S HN 0.639 nan 8.310 nan 0.000 0.479 178 Y N 2.478 122.887 120.300 0.183 0.000 2.425 178 Y HA 0.667 5.217 4.550 -0.000 0.000 0.344 178 Y C -0.508 175.149 175.900 -0.405 0.000 0.969 178 Y CA -0.983 57.084 58.100 -0.055 0.000 1.052 178 Y CB 1.696 40.125 38.460 -0.052 0.000 1.215 178 Y HN 0.523 nan 8.280 nan 0.000 0.451 179 L N 2.675 123.534 121.223 -0.605 0.000 2.318 179 L HA 0.583 4.922 4.340 -0.000 0.000 0.277 179 L C -0.724 175.896 176.870 -0.417 0.000 1.008 179 L CA -0.207 54.155 54.840 -0.797 0.000 0.846 179 L CB 1.039 42.226 42.059 -1.455 0.000 1.220 179 L HN 0.539 nan 8.230 nan 0.000 0.423 180 S N 5.793 121.337 115.700 -0.260 0.000 2.489 180 S HA 0.751 5.221 4.470 -0.000 0.000 0.277 180 S C -0.293 174.215 174.600 -0.154 0.000 1.230 180 S CA -0.320 57.772 58.200 -0.181 0.000 1.053 180 S CB 0.496 63.620 63.200 -0.128 0.000 0.955 180 S HN 0.551 nan 8.310 nan 0.000 0.488 181 L N 1.687 122.828 121.223 -0.137 0.000 2.341 181 L HA 0.597 4.936 4.340 -0.000 0.000 0.254 181 L C 0.433 177.284 176.870 -0.033 0.000 1.040 181 L CA -1.099 53.701 54.840 -0.067 0.000 0.837 181 L CB 2.137 44.156 42.059 -0.067 0.000 1.425 181 L HN 0.600 nan 8.230 nan 0.000 0.414 182 T N -3.471 111.099 114.554 0.026 0.000 2.899 182 T HA 0.315 4.664 4.350 -0.000 0.000 0.284 182 T C -2.143 172.607 174.700 0.082 0.000 1.004 182 T CA -1.731 60.391 62.100 0.038 0.000 1.043 182 T CB 1.445 70.342 68.868 0.049 0.000 1.013 182 T HN 0.316 nan 8.240 nan 0.000 0.518 183 P HA -0.044 nan 4.420 nan 0.000 0.219 183 P C 1.019 178.447 177.300 0.213 0.000 1.146 183 P CA 0.889 64.080 63.100 0.151 0.000 0.808 183 P CB 0.084 31.845 31.700 0.100 0.000 0.779 184 E N -0.371 119.916 120.200 0.145 0.000 2.046 184 E HA -0.156 4.193 4.350 -0.000 0.000 0.190 184 E C 2.170 178.865 176.600 0.159 0.000 0.982 184 E CA 1.114 57.588 56.400 0.123 0.000 0.800 184 E CB -0.840 28.909 29.700 0.081 0.000 0.756 184 E HN 0.365 nan 8.360 nan 0.000 0.449 185 Q N -0.288 119.631 119.800 0.199 0.000 2.084 185 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 185 Q C 1.989 178.258 176.000 0.449 0.000 0.978 185 Q CA 1.266 57.244 55.803 0.292 0.000 0.844 185 Q CB -0.403 28.492 28.738 0.262 0.000 0.898 185 Q HN 0.509 nan 8.270 nan 0.000 0.426 186 W N 1.977 123.376 121.300 0.164 0.000 2.338 186 W HA -0.222 4.438 4.660 -0.000 0.000 0.304 186 W C 1.019 177.690 176.519 0.253 0.000 1.212 186 W CA 1.274 58.700 57.345 0.134 0.000 1.264 186 W CB 0.072 29.512 29.460 -0.033 0.000 1.142 186 W HN 0.037 nan 8.180 nan 0.000 0.512 187 K N 0.155 120.565 120.400 0.016 0.000 2.365 187 K HA -0.007 4.313 4.320 -0.000 0.000 0.197 187 K C 2.073 178.628 176.600 -0.075 0.000 1.042 187 K CA 0.992 57.194 56.287 -0.142 0.000 0.987 187 K CB -0.025 32.462 32.500 -0.021 0.000 0.779 187 K HN -0.093 nan 8.250 nan 0.000 0.484 188 S N -0.017 115.687 115.700 0.007 0.000 2.461 188 S HA -0.000 4.470 4.470 -0.000 0.000 0.228 188 S C 0.395 174.828 174.600 -0.279 0.000 1.005 188 S CA 0.478 58.611 58.200 -0.111 0.000 0.942 188 S CB -0.070 63.063 63.200 -0.111 0.000 0.776 188 S HN 0.304 nan 8.310 nan 0.000 0.514 189 H N -0.250 118.789 119.070 -0.052 0.000 2.529 189 H HA 0.382 4.937 4.556 -0.000 0.000 0.348 189 H C 1.180 176.383 175.328 -0.209 0.000 1.152 189 H CA -0.101 55.845 56.048 -0.170 0.000 1.202 189 H CB 1.354 30.890 29.762 -0.376 0.000 1.562 189 H HN 0.112 nan 8.280 nan 0.000 0.515 190 K N 1.842 122.196 120.400 -0.076 0.000 2.155 190 K HA -0.005 4.315 4.320 -0.000 0.000 0.203 190 K C 1.047 177.590 176.600 -0.096 0.000 1.052 190 K CA 1.447 57.680 56.287 -0.091 0.000 0.948 190 K CB 0.007 32.467 32.500 -0.065 0.000 0.728 190 K HN 0.703 nan 8.250 nan 0.000 0.448 191 S N -2.704 112.917 115.700 -0.132 0.000 2.625 191 S HA 0.714 5.183 4.470 -0.000 0.000 0.271 191 S C -1.460 173.014 174.600 -0.210 0.000 1.161 191 S CA -0.932 57.229 58.200 -0.066 0.000 0.820 191 S CB 0.826 64.017 63.200 -0.016 0.000 1.137 191 S HN 0.306 nan 8.310 nan 0.000 0.470 192 Y N 0.087 120.470 120.300 0.138 0.000 2.492 192 Y HA 0.702 5.252 4.550 -0.000 0.000 0.346 192 Y C -0.210 175.810 175.900 0.200 0.000 0.997 192 Y CA -0.447 57.785 58.100 0.220 0.000 1.025 192 Y CB 2.839 41.529 38.460 0.382 0.000 1.263 192 Y HN 0.911 nan 8.280 nan 0.000 0.454 193 S N 0.980 116.865 115.700 0.308 0.000 2.536 193 S HA 0.502 4.972 4.470 -0.000 0.000 0.287 193 S C -1.501 173.044 174.600 -0.092 0.000 1.101 193 S CA -0.786 57.475 58.200 0.100 0.000 0.950 193 S CB 1.767 64.980 63.200 0.021 0.000 1.056 193 S HN 0.752 nan 8.310 nan 0.000 0.481 194 c N 3.039 121.410 118.600 -0.381 0.000 2.281 194 c HA 0.585 5.154 4.570 -0.000 0.000 0.323 194 c C -0.279 173.531 174.090 -0.467 0.000 1.270 194 c CA -0.193 55.623 56.329 -0.855 0.000 1.559 194 c CB -0.150 41.748 42.510 -1.020 0.000 2.239 194 c HN 0.940 nan 8.230 nan 0.000 0.488 195 Q N 4.787 124.340 119.800 -0.413 0.000 2.348 195 Q HA 0.625 4.964 4.340 -0.000 0.000 0.265 195 Q C -1.434 174.425 176.000 -0.235 0.000 0.998 195 Q CA -0.338 55.319 55.803 -0.244 0.000 0.831 195 Q CB 1.565 30.207 28.738 -0.160 0.000 1.251 195 Q HN 0.724 nan 8.270 nan 0.000 0.456 196 V N 3.479 123.274 119.914 -0.199 0.000 2.417 196 V HA 0.419 4.539 4.120 -0.000 0.000 0.291 196 V C -0.233 175.782 176.094 -0.132 0.000 1.024 196 V CA -0.560 61.628 62.300 -0.188 0.000 0.861 196 V CB 1.844 33.532 31.823 -0.225 0.000 0.985 196 V HN 0.766 nan 8.190 nan 0.000 0.436 197 T N 4.672 119.159 114.554 -0.111 0.000 2.771 197 T HA 0.470 4.820 4.350 -0.000 0.000 0.281 197 T C -0.702 173.977 174.700 -0.036 0.000 0.982 197 T CA -0.254 61.806 62.100 -0.067 0.000 0.978 197 T CB 0.329 69.160 68.868 -0.061 0.000 0.930 197 T HN 0.766 nan 8.240 nan 0.000 0.447 198 H N 2.960 121.953 119.070 -0.129 0.000 2.934 198 H HA 0.151 4.707 4.556 -0.000 0.000 0.340 198 H C -0.582 174.704 175.328 -0.071 0.000 1.008 198 H CA -0.420 55.555 56.048 -0.123 0.000 1.317 198 H CB 0.894 30.565 29.762 -0.151 0.000 1.670 198 H HN 0.645 nan 8.280 nan 0.000 0.516 199 E N 2.841 122.770 120.200 -0.452 0.000 2.320 199 E HA -0.188 4.162 4.350 -0.000 0.000 0.234 199 E C 0.680 177.188 176.600 -0.153 0.000 1.183 199 E CA 1.260 57.462 56.400 -0.330 0.000 0.713 199 E CB -1.730 27.744 29.700 -0.376 0.000 1.226 199 E HN 1.175 nan 8.360 nan 0.000 0.382 204 T N 1.840 116.379 114.554 -0.026 0.000 2.861 204 T HA 0.667 5.017 4.350 -0.000 0.000 0.287 204 T C -0.968 173.704 174.700 -0.047 0.000 1.003 204 T CA -0.571 61.504 62.100 -0.042 0.000 0.977 204 T CB 1.512 70.352 68.868 -0.048 0.000 0.996 204 T HN 0.398 nan 8.240 nan 0.000 0.448 205 V N 2.450 122.324 119.914 -0.067 0.000 2.495 205 V HA 0.616 4.736 4.120 -0.000 0.000 0.298 205 V C -0.146 175.888 176.094 -0.100 0.000 1.031 205 V CA -0.800 61.456 62.300 -0.074 0.000 0.871 205 V CB 1.709 33.485 31.823 -0.077 0.000 0.988 205 V HN 0.935 nan 8.190 nan 0.000 0.432 206 E N 3.847 123.994 120.200 -0.089 0.000 2.241 206 E HA 0.475 4.825 4.350 -0.000 0.000 0.263 206 E C -1.264 175.283 176.600 -0.089 0.000 0.882 206 E CA -0.839 55.499 56.400 -0.104 0.000 0.769 206 E CB 1.461 31.112 29.700 -0.082 0.000 1.185 206 E HN 0.510 nan 8.360 nan 0.000 0.415 207 K N 2.449 122.782 120.400 -0.110 0.000 2.156 207 K HA 0.481 4.801 4.320 -0.000 0.000 0.254 207 K C -0.831 175.743 176.600 -0.043 0.000 0.950 207 K CA -0.725 55.515 56.287 -0.079 0.000 0.849 207 K CB 2.085 34.525 32.500 -0.100 0.000 1.100 207 K HN 0.491 nan 8.250 nan 0.000 0.434 208 T N 0.937 115.492 114.554 0.001 0.000 2.861 208 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 208 T C -0.468 174.291 174.700 0.097 0.000 1.003 208 T CA -0.784 61.350 62.100 0.057 0.000 0.977 208 T CB 1.507 70.397 68.868 0.037 0.000 0.996 208 T HN 0.398 nan 8.240 nan 0.000 0.448 209 V N -0.116 119.912 119.914 0.190 0.000 2.769 209 V HA 1.055 5.175 4.120 -0.000 0.000 0.312 209 V C -0.496 175.764 176.094 0.276 0.000 1.061 209 V CA -1.262 61.189 62.300 0.250 0.000 0.931 209 V CB 1.426 33.449 31.823 0.334 0.000 1.010 209 V HN 1.109 nan 8.190 nan 0.000 0.433 210 A N 3.589 126.532 122.820 0.206 0.000 2.401 210 A HA 0.984 5.304 4.320 -0.000 0.000 0.310 210 A C -2.977 174.587 177.584 -0.033 0.000 1.075 210 A CA -2.017 50.054 52.037 0.056 0.000 0.746 210 A CB 1.557 20.569 19.000 0.020 0.000 1.277 210 A HN 0.786 nan 8.150 nan 0.000 0.425 211 P HA 0.201 nan 4.420 nan 0.000 0.265 211 P C 0.178 177.432 177.300 -0.076 0.000 1.222 211 P CA 0.486 63.327 63.100 -0.433 0.000 0.767 211 P CB 0.477 31.689 31.700 -0.814 0.000 0.801 212 T N 0.000 114.607 114.554 0.089 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.150 62.100 0.083 0.000 1.349 212 T CB 0.000 68.933 68.868 0.108 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658