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_C 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 0.000 174.627 174.600 0.046 0.000 1.055 2 S CA 0.000 58.222 58.200 0.036 0.000 1.107 2 S CB 0.000 63.215 63.200 0.025 0.000 0.593 3 A N 2.440 125.295 122.820 0.058 0.000 2.433 3 A HA 0.622 4.942 4.320 -0.000 0.000 0.250 3 A C 0.298 177.920 177.584 0.065 0.000 1.113 3 A CA -0.026 52.056 52.037 0.074 0.000 0.794 3 A CB 0.117 19.172 19.000 0.092 0.000 1.067 3 A HN 0.801 nan 8.150 nan 0.000 0.510 4 L N -0.306 120.961 121.223 0.073 0.000 2.357 4 L HA 0.428 4.768 4.340 -0.000 0.000 0.273 4 L C 0.734 177.646 176.870 0.069 0.000 1.080 4 L CA -0.331 54.541 54.840 0.054 0.000 0.803 4 L CB 1.359 43.431 42.059 0.022 0.000 1.174 4 L HN 0.700 nan 8.230 nan 0.000 0.443 5 T N 2.176 116.766 114.554 0.061 0.000 2.749 5 T HA 0.358 4.707 4.350 -0.000 0.000 0.287 5 T C -0.484 174.263 174.700 0.078 0.000 0.970 5 T CA -0.326 61.814 62.100 0.066 0.000 0.980 5 T CB 0.385 69.285 68.868 0.054 0.000 0.924 5 T HN 0.562 nan 8.240 nan 0.000 0.456 6 Q N 4.380 124.231 119.800 0.086 0.000 2.394 6 Q HA 0.501 4.841 4.340 -0.000 0.000 0.273 6 Q C -2.362 173.679 176.000 0.067 0.000 1.089 6 Q CA -2.249 53.614 55.803 0.101 0.000 0.812 6 Q CB 2.113 30.924 28.738 0.122 0.000 1.353 6 Q HN 0.520 nan 8.270 nan 0.000 0.438 7 P HA 0.047 nan 4.420 nan 0.000 0.271 7 P C -0.428 176.879 177.300 0.012 0.000 1.216 7 P CA 0.137 63.249 63.100 0.021 0.000 0.776 7 P CB 1.033 32.736 31.700 0.005 0.000 0.881 8 A N 2.173 124.992 122.820 -0.002 0.000 1.969 8 A HA 0.001 4.321 4.320 -0.000 0.000 0.218 8 A C 1.324 178.894 177.584 -0.024 0.000 1.169 8 A CA 1.644 53.677 52.037 -0.007 0.000 0.635 8 A CB -0.453 18.541 19.000 -0.009 0.000 0.810 8 A HN 0.653 nan 8.150 nan 0.000 0.445 12 S N 2.409 118.051 115.700 -0.095 0.000 2.627 12 S HA 1.050 5.519 4.470 -0.000 0.000 0.283 12 S C -0.381 174.177 174.600 -0.071 0.000 1.127 12 S CA -0.125 58.022 58.200 -0.088 0.000 0.863 12 S CB 2.615 65.748 63.200 -0.113 0.000 1.121 12 S HN 2.072 nan 8.310 nan 0.000 0.479 13 G N 0.231 109.000 108.800 -0.051 0.000 2.576 13 G HA2 0.555 4.515 3.960 -0.000 0.000 0.290 13 G HA3 0.555 4.515 3.960 -0.000 0.000 0.290 13 G C -1.240 173.650 174.900 -0.017 0.000 1.442 13 G CA -0.717 44.359 45.100 -0.040 0.000 0.792 13 G HN 0.826 nan 8.290 nan 0.000 0.491 14 S N 0.915 116.607 115.700 -0.013 0.000 2.617 14 S HA 0.591 5.061 4.470 -0.000 0.000 0.269 14 S C -2.369 172.220 174.600 -0.018 0.000 1.292 14 S CA -0.766 57.432 58.200 -0.002 0.000 1.010 14 S CB 1.395 64.595 63.200 -0.001 0.000 0.944 14 S HN 0.432 nan 8.310 nan 0.000 0.536 15 P HA 0.175 nan 4.420 nan 0.000 0.262 15 P C 0.932 178.215 177.300 -0.028 0.000 1.182 15 P CA 1.010 64.088 63.100 -0.036 0.000 0.761 15 P CB 0.118 31.785 31.700 -0.056 0.000 0.795 16 G N 1.257 110.041 108.800 -0.026 0.000 2.268 16 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.240 16 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.240 16 G C 0.392 175.267 174.900 -0.040 0.000 1.010 16 G CA -0.079 45.007 45.100 -0.024 0.000 0.618 16 G HN 0.640 nan 8.290 nan 0.000 0.516 17 Q N 0.744 120.516 119.800 -0.046 0.000 2.535 17 Q HA 0.516 4.856 4.340 -0.000 0.000 0.228 17 Q C -0.362 175.588 176.000 -0.083 0.000 1.062 17 Q CA 0.761 56.530 55.803 -0.057 0.000 0.967 17 Q CB 0.372 29.079 28.738 -0.051 0.000 1.273 17 Q HN 0.280 nan 8.270 nan 0.000 0.554 18 T N 2.984 117.484 114.554 -0.090 0.000 2.779 18 T HA 0.539 4.889 4.350 -0.000 0.000 0.280 18 T C -0.388 174.238 174.700 -0.123 0.000 0.987 18 T CA -0.557 61.471 62.100 -0.120 0.000 0.966 18 T CB 0.350 69.151 68.868 -0.112 0.000 0.933 18 T HN 0.519 nan 8.240 nan 0.000 0.442 19 I N -0.274 120.201 120.570 -0.158 0.000 2.846 19 I HA 0.874 5.044 4.170 -0.000 0.000 0.307 19 I C -0.598 175.406 176.117 -0.189 0.000 1.053 19 I CA -0.778 60.428 61.300 -0.157 0.000 1.050 19 I CB 2.524 40.431 38.000 -0.155 0.000 1.239 19 I HN 0.358 nan 8.210 nan 0.000 0.439 20 T N 5.033 119.489 114.554 -0.163 0.000 2.886 20 T HA 0.636 4.986 4.350 -0.000 0.000 0.292 20 T C -0.455 174.153 174.700 -0.153 0.000 1.012 20 T CA -0.314 61.682 62.100 -0.173 0.000 0.982 20 T CB 1.574 70.364 68.868 -0.130 0.000 1.018 20 T HN 0.443 nan 8.240 nan 0.000 0.451 21 I N 2.954 123.409 120.570 -0.192 0.000 2.389 21 I HA 0.385 4.555 4.170 -0.000 0.000 0.288 21 I C 0.575 176.709 176.117 0.029 0.000 0.999 21 I CA -0.738 60.504 61.300 -0.097 0.000 1.129 21 I CB 1.702 39.617 38.000 -0.142 0.000 1.288 21 I HN 0.660 nan 8.210 nan 0.000 0.444 22 S N 4.385 120.153 115.700 0.113 0.000 2.616 22 S HA 0.551 5.021 4.470 -0.000 0.000 0.277 22 S C -0.476 174.289 174.600 0.275 0.000 1.234 22 S CA -0.692 57.612 58.200 0.174 0.000 1.028 22 S CB 1.898 65.153 63.200 0.091 0.000 0.988 22 S HN 0.761 nan 8.310 nan 0.000 0.522 23 c N 3.538 122.294 118.600 0.261 0.000 2.789 23 c HA 0.502 5.071 4.570 -0.000 0.000 0.324 23 c C -1.272 172.880 174.090 0.104 0.000 1.042 23 c CA -0.789 55.645 56.329 0.175 0.000 1.396 23 c CB -1.027 41.549 42.510 0.111 0.000 1.870 23 c HN 0.902 nan 8.230 nan 0.000 0.470 24 N N 3.186 121.933 118.700 0.078 0.000 2.434 24 N HA 0.591 5.331 4.740 -0.000 0.000 0.272 24 N C 0.374 175.910 175.510 0.044 0.000 1.040 24 N CA 0.226 53.310 53.050 0.058 0.000 0.956 24 N CB 2.032 40.550 38.487 0.051 0.000 1.108 24 N HN 0.903 nan 8.380 nan 0.000 0.481 25 G N -0.487 108.336 108.800 0.039 0.000 3.217 25 G HA2 0.412 4.372 3.960 -0.000 0.000 0.213 25 G HA3 0.412 4.372 3.960 -0.000 0.000 0.213 25 G C 0.416 175.335 174.900 0.032 0.000 1.294 25 G CA -0.234 44.886 45.100 0.033 0.000 0.987 25 G HN 0.449 nan 8.290 nan 0.000 0.584 26 T N -3.993 110.580 114.554 0.032 0.000 2.986 26 T HA 0.277 4.626 4.350 -0.000 0.000 0.264 26 T C 1.600 176.316 174.700 0.026 0.000 0.964 26 T CA 1.253 63.368 62.100 0.026 0.000 0.895 26 T CB 0.393 69.274 68.868 0.022 0.000 1.163 26 T HN 1.214 nan 8.240 nan 0.000 0.517 27 V N 1.130 121.097 119.914 0.088 0.000 0.506 27 V HA -0.374 3.746 4.120 -0.000 0.000 0.092 27 V C 2.503 178.644 176.094 0.078 0.000 2.295 27 V CA 2.258 64.602 62.300 0.073 0.000 3.596 27 V CB -2.014 29.837 31.823 0.046 0.000 0.884 27 V HN 0.688 nan 8.190 nan 0.000 0.925 28 G N -0.911 107.922 108.800 0.055 0.000 2.403 28 G HA2 0.106 4.065 3.960 -0.000 0.000 0.216 28 G HA3 0.106 4.065 3.960 -0.000 0.000 0.216 28 G C 1.296 176.199 174.900 0.005 0.000 1.154 28 G CA 1.292 46.410 45.100 0.030 0.000 0.784 28 G HN 1.048 nan 8.290 nan 0.000 0.538 29 G N 0.558 109.355 108.800 -0.005 0.000 2.575 29 G HA2 0.117 4.077 3.960 -0.000 0.000 0.215 29 G HA3 0.117 4.077 3.960 -0.000 0.000 0.215 29 G C 0.778 175.555 174.900 -0.204 0.000 1.262 29 G CA 0.319 45.336 45.100 -0.138 0.000 0.807 29 G HN 0.292 nan 8.290 nan 0.000 0.567 30 F N -0.620 119.336 119.950 0.009 0.000 2.123 30 F HA 0.397 4.924 4.527 0.000 0.000 0.257 30 F C 1.248 177.062 175.800 0.023 0.000 0.967 30 F CA 0.058 58.067 58.000 0.016 0.000 1.152 30 F CB 0.519 39.527 39.000 0.013 0.000 1.869 30 F HN 0.029 nan 8.300 nan 0.000 0.562 31 D N -1.248 119.308 120.400 0.259 0.000 2.783 31 D HA 0.088 4.728 4.640 -0.000 0.000 0.306 31 D C -0.923 175.467 176.300 0.151 0.000 1.633 31 D CA 0.275 54.370 54.000 0.159 0.000 0.796 31 D CB 0.462 41.337 40.800 0.125 0.000 1.230 31 D HN 0.248 nan 8.370 nan 0.000 0.441 32 S N 0.775 116.559 115.700 0.140 0.000 2.514 32 S HA 0.271 4.741 4.470 -0.000 0.000 0.179 32 S C 0.126 174.753 174.600 0.045 0.000 1.409 32 S CA -0.350 57.905 58.200 0.091 0.000 1.138 32 S CB 1.282 64.503 63.200 0.035 0.000 1.217 32 S HN -0.003 nan 8.310 nan 0.000 0.493 33 V N 3.245 123.195 119.914 0.060 0.000 2.407 33 V HA 0.550 4.670 4.120 -0.000 0.000 0.278 33 V C 0.352 176.450 176.094 0.007 0.000 1.037 33 V CA -0.442 61.852 62.300 -0.010 0.000 0.900 33 V CB 1.252 33.085 31.823 0.017 0.000 0.983 33 V HN 0.716 nan 8.190 nan 0.000 0.459 34 S N 3.359 118.995 115.700 -0.108 0.000 2.566 34 S HA 0.796 5.266 4.470 -0.000 0.000 0.298 34 S C -1.494 172.897 174.600 -0.348 0.000 1.083 34 S CA -0.856 57.283 58.200 -0.103 0.000 0.978 34 S CB 1.571 64.744 63.200 -0.045 0.000 1.073 34 S HN 0.531 nan 8.310 nan 0.000 0.491 35 W N 0.586 121.714 121.300 -0.287 0.000 2.702 35 W HA 0.649 5.309 4.660 -0.000 0.000 0.331 35 W C -1.474 174.778 176.519 -0.445 0.000 1.049 35 W CA -0.611 56.642 57.345 -0.153 0.000 1.230 35 W CB 1.300 30.789 29.460 0.048 0.000 1.408 35 W HN 0.656 nan 8.180 nan 0.000 0.492 36 Y N 1.394 121.981 120.300 0.479 0.000 2.425 36 Y HA 0.351 4.901 4.550 -0.001 0.000 0.344 36 Y C 0.016 176.046 175.900 0.216 0.000 0.969 36 Y CA -1.334 56.958 58.100 0.319 0.000 1.052 36 Y CB 1.976 40.627 38.460 0.318 0.000 1.215 36 Y HN 0.293 nan 8.280 nan 0.000 0.451 37 Q N 3.196 123.050 119.800 0.089 0.000 2.293 37 Q HA 0.360 4.700 4.340 -0.000 0.000 0.261 37 Q C -1.379 174.569 176.000 -0.087 0.000 0.960 37 Q CA -0.842 54.764 55.803 -0.328 0.000 0.882 37 Q CB 1.745 30.213 28.738 -0.451 0.000 1.275 37 Q HN 0.830 nan 8.270 nan 0.000 0.445 38 Q N 2.503 122.250 119.800 -0.088 0.000 2.347 38 Q HA 0.364 4.704 4.340 -0.000 0.000 0.265 38 Q C -1.457 174.549 176.000 0.010 0.000 1.024 38 Q CA -0.353 55.476 55.803 0.042 0.000 0.731 38 Q CB 1.695 30.553 28.738 0.199 0.000 1.245 38 Q HN 0.650 nan 8.270 nan 0.000 0.472 39 S N 4.569 120.276 115.700 0.012 0.000 2.586 39 S HA 0.454 4.924 4.470 -0.000 0.000 0.274 39 S C -2.390 172.240 174.600 0.050 0.000 1.281 39 S CA -1.013 57.208 58.200 0.036 0.000 1.035 39 S CB 0.887 64.109 63.200 0.038 0.000 0.962 39 S HN 0.576 nan 8.310 nan 0.000 0.512 40 P HA 0.135 nan 4.420 nan 0.000 0.263 40 P C 0.783 178.112 177.300 0.048 0.000 1.195 40 P CA 0.658 63.796 63.100 0.064 0.000 0.762 40 P CB -0.004 31.742 31.700 0.078 0.000 0.799 41 G N 0.774 109.597 108.800 0.040 0.000 2.162 41 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.260 41 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.260 41 G C 0.315 175.226 174.900 0.019 0.000 0.976 41 G CA 0.587 45.703 45.100 0.027 0.000 0.655 41 G HN 0.930 nan 8.290 nan 0.000 0.533 42 K N -0.532 119.881 120.400 0.022 0.000 2.208 42 K HA 1.013 5.333 4.320 -0.000 0.000 0.247 42 K C 0.423 177.027 176.600 0.007 0.000 0.953 42 K CA 0.423 56.719 56.287 0.015 0.000 0.837 42 K CB 1.391 33.903 32.500 0.021 0.000 1.131 42 K HN 1.879 nan 8.250 nan 0.000 0.431 43 A N 2.495 125.314 122.820 -0.000 0.000 2.425 43 A HA 0.571 4.891 4.320 -0.000 0.000 0.242 43 A C -2.009 175.577 177.584 0.003 0.000 1.077 43 A CA -0.867 51.163 52.037 -0.012 0.000 0.781 43 A CB -0.601 18.391 19.000 -0.013 0.000 1.020 43 A HN 0.656 nan 8.150 nan 0.000 0.494 44 P HA 0.500 nan 4.420 nan 0.000 0.272 44 P C -0.305 177.059 177.300 0.107 0.000 1.230 44 P CA 0.048 63.181 63.100 0.055 0.000 0.788 44 P CB 0.474 32.178 31.700 0.007 0.000 0.949 45 K N 0.783 121.282 120.400 0.163 0.000 2.468 45 K HA 0.554 4.874 4.320 -0.000 0.000 0.252 45 K C -0.423 176.295 176.600 0.197 0.000 0.932 45 K CA -0.807 55.571 56.287 0.153 0.000 0.794 45 K CB 0.835 33.367 32.500 0.053 0.000 1.241 45 K HN 0.402 nan 8.250 nan 0.000 0.428 46 V N 1.033 121.055 119.914 0.179 0.000 2.585 46 V HA 0.218 4.338 4.120 -0.000 0.000 0.296 46 V C 0.976 177.056 176.094 -0.023 0.000 1.035 46 V CA -0.467 61.829 62.300 -0.007 0.000 1.084 46 V CB 0.471 32.304 31.823 0.016 0.000 0.953 46 V HN 0.935 nan 8.190 nan 0.000 0.483 47 M N 3.950 123.517 119.600 -0.054 0.000 2.800 47 M HA 0.365 4.845 4.480 -0.000 0.000 0.257 47 M C 0.186 176.508 176.300 0.036 0.000 1.309 47 M CA 0.849 56.105 55.300 -0.072 0.000 1.202 47 M CB 0.486 33.022 32.600 -0.108 0.000 1.273 47 M HN 0.545 nan 8.290 nan 0.000 0.528 48 V N 0.749 120.735 119.914 0.120 0.000 2.971 48 V HA 0.587 4.707 4.120 -0.000 0.000 0.309 48 V C -1.298 174.943 176.094 0.245 0.000 1.130 48 V CA -0.963 61.438 62.300 0.168 0.000 0.964 48 V CB 2.859 34.788 31.823 0.178 0.000 1.029 48 V HN 0.332 nan 8.190 nan 0.000 0.427 49 F N -0.495 119.523 119.950 0.114 0.000 2.645 49 F HA 0.757 5.284 4.527 -0.001 0.000 0.310 49 F C -0.134 175.766 175.800 0.167 0.000 1.102 49 F CA -1.141 56.912 58.000 0.088 0.000 0.952 49 F CB 1.403 40.427 39.000 0.040 0.000 1.326 49 F HN 0.526 nan 8.300 nan 0.000 0.456 50 D N 1.782 122.343 120.400 0.268 0.000 2.686 50 D HA -0.091 4.549 4.640 -0.000 0.000 0.235 50 D C 0.653 177.056 176.300 0.171 0.000 1.160 50 D CA 1.610 55.736 54.000 0.209 0.000 0.645 50 D CB -0.568 40.365 40.800 0.221 0.000 1.039 50 D HN 0.919 nan 8.370 nan 0.000 0.423 51 V N -2.398 117.596 119.914 0.133 0.000 0.582 51 V HA -0.467 3.653 4.120 -0.000 0.000 0.092 51 V C 1.870 177.991 176.094 0.046 0.000 1.874 51 V CA 2.362 64.732 62.300 0.116 0.000 3.418 51 V CB -1.360 30.517 31.823 0.090 0.000 0.707 51 V HN 0.418 nan 8.190 nan 0.000 0.732 52 S N -1.448 114.188 115.700 -0.106 0.000 2.540 52 S HA 0.258 4.727 4.470 -0.000 0.000 0.222 52 S C 0.241 174.610 174.600 -0.384 0.000 1.008 52 S CA 0.130 58.187 58.200 -0.237 0.000 0.939 52 S CB 0.169 63.202 63.200 -0.278 0.000 0.865 52 S HN 0.848 nan 8.310 nan 0.000 0.499 53 H N 1.857 120.701 119.070 -0.376 0.000 2.683 53 H HA 0.396 4.952 4.556 -0.001 0.000 0.339 53 H C 0.393 175.396 175.328 -0.543 0.000 1.081 53 H CA 0.162 55.846 56.048 -0.608 0.000 1.432 53 H CB 0.510 29.597 29.762 -1.125 0.000 1.462 53 H HN 0.007 nan 8.280 nan 0.000 0.557 54 R N 3.681 124.109 120.500 -0.121 0.000 2.346 54 R HA 0.292 4.632 4.340 -0.000 0.000 0.311 54 R C -2.315 174.134 176.300 0.248 0.000 0.983 54 R CA -1.911 54.224 56.100 0.059 0.000 0.880 54 R CB 0.995 31.330 30.300 0.058 0.000 1.100 54 R HN 0.520 nan 8.270 nan 0.000 0.453 55 P HA 0.063 nan 4.420 nan 0.000 0.273 55 P C -0.581 176.816 177.300 0.162 0.000 1.250 55 P CA -0.372 62.914 63.100 0.311 0.000 0.793 55 P CB 0.588 32.403 31.700 0.193 0.000 1.011 56 S N -0.073 115.697 115.700 0.116 0.000 2.549 56 S HA 0.376 4.845 4.470 -0.000 0.000 0.283 56 S C 1.384 176.018 174.600 0.056 0.000 1.320 56 S CA 1.072 59.319 58.200 0.077 0.000 1.058 56 S CB -0.507 62.727 63.200 0.058 0.000 0.882 56 S HN 0.887 nan 8.310 nan 0.000 0.498 57 G N 2.718 111.547 108.800 0.048 0.000 2.217 57 G HA2 -0.226 3.733 3.960 -0.000 0.000 0.246 57 G HA3 -0.226 3.733 3.960 -0.000 0.000 0.246 57 G C -0.020 174.901 174.900 0.034 0.000 0.990 57 G CA -0.294 44.827 45.100 0.036 0.000 0.627 57 G HN 0.595 nan 8.290 nan 0.000 0.522 58 I N 2.251 122.846 120.570 0.042 0.000 2.371 58 I HA 0.486 4.656 4.170 -0.000 0.000 0.290 58 I C 1.188 177.356 176.117 0.085 0.000 1.028 58 I CA 0.012 61.332 61.300 0.032 0.000 1.345 58 I CB 1.643 39.639 38.000 -0.007 0.000 1.407 58 I HN 0.166 nan 8.210 nan 0.000 0.501 59 S N 4.201 119.985 115.700 0.140 0.000 2.558 59 S HA -0.049 4.421 4.470 -0.000 0.000 0.291 59 S C 1.219 175.937 174.600 0.197 0.000 1.306 59 S CA -0.214 58.096 58.200 0.184 0.000 1.056 59 S CB 0.106 63.461 63.200 0.257 0.000 0.836 59 S HN 0.688 nan 8.310 nan 0.000 0.504 60 N N 3.676 122.436 118.700 0.101 0.000 2.520 60 N HA -0.020 4.719 4.740 -0.000 0.000 0.185 60 N C 1.412 176.934 175.510 0.020 0.000 1.068 60 N CA 0.635 53.717 53.050 0.054 0.000 0.911 60 N CB -0.084 38.415 38.487 0.021 0.000 0.961 60 N HN 0.547 nan 8.380 nan 0.000 0.446 61 R N -0.215 120.288 120.500 0.005 0.000 2.189 61 R HA 0.048 4.388 4.340 -0.000 0.000 0.218 61 R C -0.310 175.801 176.300 -0.315 0.000 1.074 61 R CA 0.478 56.481 56.100 -0.163 0.000 0.991 61 R CB -0.137 30.024 30.300 -0.232 0.000 0.883 61 R HN 0.204 nan 8.270 nan 0.000 0.457 62 F N 1.124 121.036 119.950 -0.063 0.000 2.390 62 F HA 0.186 4.713 4.527 -0.001 0.000 0.361 62 F C 0.273 176.005 175.800 -0.114 0.000 1.124 62 F CA -0.381 57.561 58.000 -0.097 0.000 1.149 62 F CB 1.253 40.223 39.000 -0.050 0.000 1.160 62 F HN -0.205 nan 8.300 nan 0.000 0.501 63 S N 1.599 117.264 115.700 -0.057 0.000 2.593 63 S HA 0.844 5.314 4.470 -0.000 0.000 0.297 63 S C 0.060 174.583 174.600 -0.128 0.000 1.112 63 S CA -0.961 57.185 58.200 -0.089 0.000 1.043 63 S CB 1.878 65.009 63.200 -0.115 0.000 1.054 63 S HN 0.776 nan 8.310 nan 0.000 0.516 64 G N 0.259 108.997 108.800 -0.104 0.000 2.609 64 G HA2 0.592 4.552 3.960 -0.000 0.000 0.308 64 G HA3 0.592 4.552 3.960 -0.000 0.000 0.308 64 G C -1.006 173.870 174.900 -0.040 0.000 1.369 64 G CA -0.463 44.591 45.100 -0.076 0.000 0.958 64 G HN 0.635 nan 8.290 nan 0.000 0.499 65 S N 0.923 116.626 115.700 0.004 0.000 2.588 65 S HA 0.817 5.286 4.470 -0.000 0.000 0.275 65 S C -1.111 173.534 174.600 0.075 0.000 1.130 65 S CA -0.802 57.408 58.200 0.016 0.000 0.855 65 S CB 2.118 65.309 63.200 -0.016 0.000 1.116 65 S HN 0.666 nan 8.310 nan 0.000 0.472 66 K N 1.091 121.525 120.400 0.057 0.000 2.525 66 K HA 0.571 4.891 4.320 -0.000 0.000 0.254 66 K C -1.902 174.724 176.600 0.044 0.000 0.934 66 K CA -0.490 55.839 56.287 0.070 0.000 0.802 66 K CB 1.680 34.228 32.500 0.079 0.000 1.295 66 K HN 0.718 nan 8.250 nan 0.000 0.433 67 S N 1.937 117.663 115.700 0.044 0.000 2.737 67 S HA 0.595 5.065 4.470 -0.000 0.000 0.269 67 S C 0.426 175.044 174.600 0.031 0.000 1.150 67 S CA -0.064 58.153 58.200 0.029 0.000 1.077 67 S CB 1.154 64.366 63.200 0.021 0.000 1.075 67 S HN 1.123 nan 8.310 nan 0.000 0.476 68 G N 4.315 113.130 108.800 0.025 0.000 2.602 68 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.310 68 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.310 68 G C 0.433 175.351 174.900 0.030 0.000 1.183 68 G CA 0.582 45.695 45.100 0.022 0.000 0.979 68 G HN 0.720 nan 8.290 nan 0.000 0.545 69 N N 1.757 120.475 118.700 0.031 0.000 2.322 69 N HA 0.252 4.992 4.740 -0.000 0.000 0.194 69 N C 0.078 175.617 175.510 0.048 0.000 1.126 69 N CA 1.028 54.100 53.050 0.036 0.000 0.845 69 N CB 0.499 39.003 38.487 0.029 0.000 0.976 69 N HN 0.517 nan 8.380 nan 0.000 0.475 70 T N 0.269 114.856 114.554 0.055 0.000 2.807 70 T HA 0.704 5.054 4.350 -0.000 0.000 0.279 70 T C -0.307 174.454 174.700 0.102 0.000 0.993 70 T CA -0.697 61.447 62.100 0.074 0.000 0.970 70 T CB 2.127 71.033 68.868 0.062 0.000 0.950 70 T HN 0.074 nan 8.240 nan 0.000 0.441 71 A N 2.471 125.384 122.820 0.155 0.000 2.340 71 A HA 0.871 5.191 4.320 -0.000 0.000 0.331 71 A C -0.239 177.550 177.584 0.342 0.000 1.140 71 A CA -0.688 51.497 52.037 0.246 0.000 0.801 71 A CB 1.169 20.338 19.000 0.282 0.000 1.234 71 A HN 0.699 nan 8.150 nan 0.000 0.469 72 S N 0.064 115.930 115.700 0.276 0.000 2.536 72 S HA 0.605 5.075 4.470 -0.000 0.000 0.287 72 S C -1.281 173.198 174.600 -0.202 0.000 1.101 72 S CA -0.402 57.850 58.200 0.087 0.000 0.950 72 S CB 1.475 64.675 63.200 -0.001 0.000 1.056 72 S HN 0.843 nan 8.310 nan 0.000 0.481 73 L N 2.905 123.745 121.223 -0.637 0.000 2.325 73 L HA 0.657 4.997 4.340 -0.000 0.000 0.281 73 L C -0.675 175.887 176.870 -0.514 0.000 1.004 73 L CA 0.284 54.578 54.840 -0.909 0.000 0.823 73 L CB 1.446 42.442 42.059 -1.772 0.000 1.236 73 L HN 0.623 nan 8.230 nan 0.000 0.415 74 T N 6.386 120.723 114.554 -0.363 0.000 2.794 74 T HA 0.612 4.962 4.350 -0.000 0.000 0.280 74 T C -0.213 174.282 174.700 -0.342 0.000 0.987 74 T CA -0.090 61.834 62.100 -0.293 0.000 0.993 74 T CB 0.906 69.649 68.868 -0.208 0.000 0.939 74 T HN 0.422 nan 8.240 nan 0.000 0.449 75 I N 3.266 123.604 120.570 -0.387 0.000 2.382 75 I HA 0.331 4.501 4.170 -0.000 0.000 0.285 75 I C 0.572 176.470 176.117 -0.364 0.000 1.007 75 I CA -0.691 60.288 61.300 -0.534 0.000 1.142 75 I CB 1.391 39.012 38.000 -0.631 0.000 1.289 75 I HN 0.622 nan 8.210 nan 0.000 0.453 76 S N 3.695 119.197 115.700 -0.330 0.000 2.617 76 S HA 0.664 5.134 4.470 -0.000 0.000 0.283 76 S C 0.840 175.331 174.600 -0.182 0.000 1.189 76 S CA -0.074 58.001 58.200 -0.209 0.000 1.036 76 S CB 1.631 64.737 63.200 -0.158 0.000 1.014 76 S HN 1.150 nan 8.310 nan 0.000 0.522 77 G N 1.578 110.309 108.800 -0.114 0.000 2.371 77 G HA2 -0.209 3.750 3.960 -0.000 0.000 0.299 77 G HA3 -0.209 3.750 3.960 -0.000 0.000 0.299 77 G C -0.054 174.816 174.900 -0.050 0.000 1.014 77 G CA -0.007 45.053 45.100 -0.066 0.000 1.097 77 G HN 0.920 nan 8.290 nan 0.000 0.512 78 L N 0.959 122.139 121.223 -0.071 0.000 2.678 78 L HA -0.006 4.334 4.340 -0.000 0.000 0.285 78 L C 0.974 177.864 176.870 0.033 0.000 1.233 78 L CA 0.671 55.481 54.840 -0.048 0.000 0.920 78 L CB 0.316 42.339 42.059 -0.060 0.000 1.176 78 L HN 0.529 nan 8.230 nan 0.000 0.495 79 H N 4.486 123.548 119.070 -0.014 0.000 2.622 79 H HA 0.187 4.743 4.556 -0.000 0.000 0.363 79 H C 0.717 176.081 175.328 0.061 0.000 1.151 79 H CA -0.730 55.335 56.048 0.028 0.000 1.184 79 H CB 1.768 31.557 29.762 0.044 0.000 1.643 79 H HN 0.586 nan 8.280 nan 0.000 0.531 80 I N 1.528 121.971 120.570 -0.213 0.000 2.530 80 I HA -0.210 3.960 4.170 -0.000 0.000 0.257 80 I C 1.927 178.157 176.117 0.188 0.000 1.179 80 I CA 1.445 62.747 61.300 0.003 0.000 1.440 80 I CB -0.675 37.294 38.000 -0.051 0.000 1.087 80 I HN 0.638 nan 8.210 nan 0.000 0.440 81 E N 0.701 121.153 120.200 0.419 0.000 2.511 81 E HA -0.144 4.205 4.350 -0.000 0.000 0.196 81 E C 0.583 177.355 176.600 0.288 0.000 1.066 81 E CA 0.685 57.278 56.400 0.321 0.000 0.871 81 E CB -0.370 29.499 29.700 0.283 0.000 0.863 81 E HN 0.517 nan 8.360 nan 0.000 0.520 82 D N 1.394 121.987 120.400 0.322 0.000 2.348 82 D HA 0.008 4.648 4.640 -0.000 0.000 0.211 82 D C 0.012 176.544 176.300 0.386 0.000 0.998 82 D CA 0.217 54.456 54.000 0.398 0.000 0.873 82 D CB 0.057 41.057 40.800 0.334 0.000 0.925 82 D HN 0.278 nan 8.370 nan 0.000 0.524 83 E N 0.744 121.100 120.200 0.260 0.000 2.465 83 E HA 0.340 4.690 4.350 -0.000 0.000 0.260 83 E C 0.620 177.346 176.600 0.210 0.000 0.980 83 E CA 0.366 56.898 56.400 0.221 0.000 0.927 83 E CB 0.758 30.556 29.700 0.164 0.000 0.934 83 E HN 0.211 nan 8.360 nan 0.000 0.459 84 G N 3.160 112.089 108.800 0.215 0.000 2.343 84 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.289 84 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.289 84 G C -1.690 173.279 174.900 0.116 0.000 1.295 84 G CA -0.926 44.240 45.100 0.110 0.000 0.869 84 G HN 0.422 nan 8.290 nan 0.000 0.522 85 D N 0.227 120.621 120.400 -0.009 0.000 2.198 85 D HA 0.551 5.190 4.640 -0.000 0.000 0.245 85 D C -0.991 175.159 176.300 -0.250 0.000 1.079 85 D CA 0.332 54.279 54.000 -0.088 0.000 0.854 85 D CB 1.386 42.128 40.800 -0.098 0.000 1.148 85 D HN 0.287 nan 8.370 nan 0.000 0.456 86 Y N 1.133 121.299 120.300 -0.223 0.000 2.335 86 Y HA 0.411 4.961 4.550 -0.001 0.000 0.338 86 Y C -0.344 175.476 175.900 -0.134 0.000 0.977 86 Y CA -0.871 57.233 58.100 0.007 0.000 1.114 86 Y CB 1.154 39.715 38.460 0.169 0.000 1.182 86 Y HN 0.178 nan 8.280 nan 0.000 0.463 87 F N 2.541 122.784 119.950 0.488 0.000 2.507 87 F HA 0.512 5.039 4.527 -0.001 0.000 0.325 87 F C -0.097 175.868 175.800 0.275 0.000 1.116 87 F CA -1.252 56.978 58.000 0.382 0.000 0.930 87 F CB 1.059 40.269 39.000 0.351 0.000 1.146 87 F HN 0.480 nan 8.300 nan 0.000 0.447 88 c N 0.685 119.286 118.600 0.002 0.000 2.370 88 c HA 0.874 5.444 4.570 -0.000 0.000 0.354 88 c C 0.158 174.129 174.090 -0.199 0.000 1.218 88 c CA -0.743 55.196 56.329 -0.651 0.000 2.154 88 c CB 0.769 42.459 42.510 -1.368 0.000 2.391 88 c HN 0.844 nan 8.230 nan 0.000 0.540 89 S N 1.170 116.693 115.700 -0.294 0.000 2.569 89 S HA 0.824 5.293 4.470 -0.000 0.000 0.280 89 S C -0.854 173.577 174.600 -0.281 0.000 1.111 89 S CA -0.150 57.821 58.200 -0.381 0.000 0.887 89 S CB 1.827 64.658 63.200 -0.615 0.000 1.095 89 S HN 1.288 nan 8.310 nan 0.000 0.476 90 S N 2.070 117.615 115.700 -0.258 0.000 2.556 90 S HA 0.651 5.121 4.470 -0.000 0.000 0.271 90 S C -1.497 173.003 174.600 -0.165 0.000 1.135 90 S CA -0.620 57.487 58.200 -0.155 0.000 0.858 90 S CB 1.223 64.376 63.200 -0.078 0.000 1.114 90 S HN 0.778 nan 8.310 nan 0.000 0.468 91 L N 3.204 124.317 121.223 -0.183 0.000 2.397 91 L HA 0.556 4.896 4.340 -0.000 0.000 0.271 91 L C 0.211 176.935 176.870 -0.242 0.000 1.148 91 L CA 0.825 55.477 54.840 -0.313 0.000 0.825 91 L CB 1.074 42.789 42.059 -0.572 0.000 1.117 91 L HN 0.718 nan 8.230 nan 0.000 0.456 92 T N 2.460 116.914 114.554 -0.167 0.000 2.943 92 T HA 0.219 4.569 4.350 -0.000 0.000 0.284 92 T C 0.600 175.389 174.700 0.149 0.000 1.015 92 T CA 0.070 62.186 62.100 0.027 0.000 1.042 92 T CB 1.181 70.058 68.868 0.016 0.000 1.055 92 T HN 0.734 nan 8.240 nan 0.000 0.500 93 D N 0.804 121.407 120.400 0.339 0.000 2.384 93 D HA -0.090 4.550 4.640 -0.000 0.000 0.222 93 D C 1.507 177.906 176.300 0.165 0.000 0.976 93 D CA 0.925 55.142 54.000 0.362 0.000 0.915 93 D CB 0.262 41.165 40.800 0.171 0.000 0.896 93 D HN 0.324 nan 8.370 nan 0.000 0.523 94 R N -1.148 119.385 120.500 0.055 0.000 2.084 94 R HA 0.156 4.496 4.340 -0.000 0.000 0.209 94 R C -0.037 176.334 176.300 0.118 0.000 1.173 94 R CA 0.459 56.562 56.100 0.005 0.000 1.053 94 R CB 0.361 30.525 30.300 -0.227 0.000 0.948 94 R HN 0.158 nan 8.270 nan 0.000 0.460 95 H N -2.720 116.308 119.070 -0.070 0.000 2.922 95 H HA 0.155 4.711 4.556 0.000 0.000 0.226 95 H C -1.479 173.787 175.328 -0.104 0.000 1.324 95 H CA -0.809 55.202 56.048 -0.063 0.000 1.170 95 H CB 0.089 29.832 29.762 -0.032 0.000 1.780 95 H HN -0.046 nan 8.280 nan 0.000 0.382 96 R N 1.135 121.648 120.500 0.021 0.000 2.534 96 R HA 0.568 4.908 4.340 -0.000 0.000 0.301 96 R C -0.714 175.549 176.300 -0.062 0.000 0.961 96 R CA -0.785 55.257 56.100 -0.097 0.000 0.871 96 R CB 1.558 31.755 30.300 -0.172 0.000 1.170 96 R HN 0.453 nan 8.270 nan 0.000 0.446 97 I N 3.569 124.066 120.570 -0.122 0.000 2.433 97 I HA 0.422 4.591 4.170 -0.000 0.000 0.292 97 I C -0.150 175.882 176.117 -0.142 0.000 1.001 97 I CA -0.869 60.405 61.300 -0.044 0.000 1.119 97 I CB 1.153 39.151 38.000 -0.003 0.000 1.289 97 I HN 0.374 nan 8.210 nan 0.000 0.438 98 F N 2.440 122.386 119.950 -0.007 0.000 2.483 98 F HA 0.670 5.197 4.527 -0.000 0.000 0.329 98 F C 1.165 176.994 175.800 0.048 0.000 1.064 98 F CA -0.217 57.787 58.000 0.008 0.000 0.986 98 F CB 1.719 40.701 39.000 -0.030 0.000 1.218 98 F HN 0.495 nan 8.300 nan 0.000 0.484 99 G N 0.069 109.052 108.800 0.306 0.000 2.580 99 G HA2 0.387 4.347 3.960 -0.000 0.000 0.278 99 G HA3 0.387 4.347 3.960 -0.000 0.000 0.278 99 G C 0.929 176.022 174.900 0.321 0.000 1.212 99 G CA -0.249 44.987 45.100 0.226 0.000 0.939 99 G HN 0.896 nan 8.290 nan 0.000 0.513 100 G N -1.309 107.626 108.800 0.226 0.000 2.448 100 G HA2 0.443 4.402 3.960 -0.000 0.000 0.218 100 G HA3 0.443 4.402 3.960 -0.000 0.000 0.218 100 G C 0.984 176.040 174.900 0.260 0.000 1.135 100 G CA 1.032 46.267 45.100 0.225 0.000 0.784 100 G HN 2.017 nan 8.290 nan 0.000 0.543 101 G N -2.222 106.644 108.800 0.110 0.000 2.650 101 G HA2 0.241 4.201 3.960 -0.000 0.000 0.686 101 G HA3 0.241 4.201 3.960 -0.000 0.000 0.686 101 G C -0.688 174.113 174.900 -0.164 0.000 1.205 101 G CA -0.367 44.521 45.100 -0.354 0.000 0.781 101 G HN 0.621 nan 8.290 nan 0.000 0.648 102 T N 1.361 115.811 114.554 -0.174 0.000 2.879 102 T HA 0.775 5.125 4.350 -0.000 0.000 0.290 102 T C 0.418 175.115 174.700 -0.004 0.000 0.993 102 T CA 0.192 62.275 62.100 -0.028 0.000 0.975 102 T CB 1.550 70.449 68.868 0.051 0.000 0.981 102 T HN 1.359 nan 8.240 nan 0.000 0.439 103 K N 2.202 122.598 120.400 -0.007 0.000 2.312 103 K HA 0.609 4.928 4.320 -0.000 0.000 0.287 103 K C -0.180 176.438 176.600 0.031 0.000 1.062 103 K CA -0.532 55.767 56.287 0.020 0.000 0.934 103 K CB 0.414 32.904 32.500 -0.015 0.000 1.027 103 K HN 0.574 nan 8.250 nan 0.000 0.478 104 V N 4.083 124.061 119.914 0.107 0.000 2.350 104 V HA 0.384 4.503 4.120 -0.000 0.000 0.276 104 V C 0.438 176.567 176.094 0.059 0.000 1.028 104 V CA -0.343 61.996 62.300 0.066 0.000 0.860 104 V CB 1.100 32.974 31.823 0.086 0.000 0.990 104 V HN 1.064 nan 8.190 nan 0.000 0.453 105 T N 5.517 120.065 114.554 -0.010 0.000 2.780 105 T HA 0.729 5.079 4.350 -0.000 0.000 0.263 105 T C -0.637 174.065 174.700 0.002 0.000 0.993 105 T CA -0.637 61.453 62.100 -0.017 0.000 1.010 105 T CB 1.090 69.871 68.868 -0.145 0.000 1.642 105 T HN 0.333 nan 8.240 nan 0.000 0.587 106 L N 0.588 121.877 121.223 0.109 0.000 2.441 106 L HA 0.605 4.945 4.340 -0.000 0.000 0.270 106 L C 0.750 177.732 176.870 0.187 0.000 0.973 106 L CA -0.729 54.245 54.840 0.223 0.000 0.842 106 L CB 1.794 43.956 42.059 0.171 0.000 1.239 106 L HN 0.905 nan 8.230 nan 0.000 0.406 107 G N 2.205 111.142 108.800 0.229 0.000 3.192 107 G HA2 0.260 4.220 3.960 -0.000 0.000 0.239 107 G HA3 0.260 4.220 3.960 -0.000 0.000 0.239 107 G C 0.018 174.898 174.900 -0.034 0.000 1.084 107 G CA 0.180 45.321 45.100 0.068 0.000 0.784 107 G HN 0.601 nan 8.290 nan 0.000 0.540 108 Q N -0.451 119.310 119.800 -0.064 0.000 2.687 108 Q HA 0.484 4.824 4.340 -0.000 0.000 0.295 108 Q C -3.212 172.778 176.000 -0.017 0.000 0.920 108 Q CA -1.838 53.876 55.803 -0.149 0.000 0.766 108 Q CB 1.384 29.905 28.738 -0.362 0.000 1.467 108 Q HN -0.057 nan 8.270 nan 0.000 0.415 109 P HA 0.095 nan 4.420 nan 0.000 0.271 109 P C -0.951 176.473 177.300 0.207 0.000 1.216 109 P CA -0.047 63.110 63.100 0.095 0.000 0.776 109 P CB 0.674 32.405 31.700 0.051 0.000 0.881 110 K N 1.147 121.709 120.400 0.269 0.000 2.436 110 K HA 0.448 4.768 4.320 -0.000 0.000 0.275 110 K C 0.120 176.874 176.600 0.256 0.000 0.999 110 K CA 0.001 56.490 56.287 0.336 0.000 0.980 110 K CB 0.378 33.006 32.500 0.213 0.000 0.919 110 K HN 0.565 nan 8.250 nan 0.000 0.484 111 A N 1.488 124.489 122.820 0.302 0.000 2.422 111 A HA 0.622 4.942 4.320 -0.000 0.000 0.302 111 A C -0.804 176.893 177.584 0.189 0.000 1.041 111 A CA -0.785 51.373 52.037 0.202 0.000 0.708 111 A CB 1.520 20.612 19.000 0.154 0.000 1.257 111 A HN 0.727 nan 8.150 nan 0.000 0.414 112 A N 3.311 126.218 122.820 0.144 0.000 2.351 112 A HA 0.737 5.057 4.320 -0.000 0.000 0.257 112 A C -2.246 175.344 177.584 0.011 0.000 1.087 112 A CA -1.257 50.836 52.037 0.093 0.000 0.798 112 A CB -0.315 18.745 19.000 0.100 0.000 1.033 112 A HN 0.613 nan 8.150 nan 0.000 0.488 113 P HA 0.243 nan 4.420 nan 0.000 0.277 113 P C -0.651 176.657 177.300 0.013 0.000 1.240 113 P CA -0.244 62.864 63.100 0.014 0.000 0.798 113 P CB 1.017 32.629 31.700 -0.147 0.000 0.979 114 S N 0.630 116.358 115.700 0.047 0.000 2.438 114 S HA 0.349 4.819 4.470 -0.000 0.000 0.293 114 S C -0.015 174.586 174.600 0.003 0.000 1.141 114 S CA -0.574 57.636 58.200 0.017 0.000 1.080 114 S CB 0.498 63.715 63.200 0.027 0.000 0.978 114 S HN 0.183 nan 8.310 nan 0.000 0.479 115 V N 4.035 123.927 119.914 -0.036 0.000 2.370 115 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 115 V C 0.002 176.043 176.094 -0.088 0.000 1.023 115 V CA -0.528 61.733 62.300 -0.066 0.000 0.857 115 V CB 1.617 33.378 31.823 -0.103 0.000 0.985 115 V HN 0.878 nan 8.190 nan 0.000 0.443 116 T N 6.354 120.848 114.554 -0.100 0.000 2.809 116 T HA 0.554 4.904 4.350 -0.000 0.000 0.284 116 T C -0.719 173.836 174.700 -0.242 0.000 0.992 116 T CA -0.303 61.672 62.100 -0.208 0.000 0.957 116 T CB 1.360 70.100 68.868 -0.214 0.000 0.942 116 T HN 0.392 nan 8.240 nan 0.000 0.439 117 L N 4.347 125.402 121.223 -0.281 0.000 2.287 117 L HA 0.675 5.015 4.340 -0.000 0.000 0.287 117 L C -1.569 175.163 176.870 -0.230 0.000 1.022 117 L CA -0.677 54.075 54.840 -0.145 0.000 0.814 117 L CB 0.164 42.192 42.059 -0.052 0.000 1.217 117 L HN 0.529 nan 8.230 nan 0.000 0.420 118 F N 7.016 127.010 119.950 0.074 0.000 2.415 118 F HA 0.597 5.124 4.527 -0.000 0.000 0.348 118 F C -1.777 174.032 175.800 0.016 0.000 1.119 118 F CA -1.685 56.343 58.000 0.046 0.000 1.069 118 F CB 1.170 40.187 39.000 0.028 0.000 1.124 118 F HN 0.455 nan 8.300 nan 0.000 0.472 119 P HA 0.232 nan 4.420 nan 0.000 0.276 119 P C -2.736 174.424 177.300 -0.234 0.000 1.261 119 P CA -1.833 61.219 63.100 -0.080 0.000 0.800 119 P CB 0.027 31.781 31.700 0.090 0.000 1.066 120 P HA 0.029 nan 4.420 nan 0.000 0.268 120 P C 0.232 177.383 177.300 -0.247 0.000 1.205 120 P CA 0.287 63.113 63.100 -0.457 0.000 0.771 120 P CB 0.015 31.273 31.700 -0.735 0.000 0.858 121 S N 0.917 116.532 115.700 -0.142 0.000 2.593 121 S HA 0.088 4.558 4.470 -0.000 0.000 0.269 121 S C 1.432 175.997 174.600 -0.059 0.000 1.334 121 S CA 0.141 58.300 58.200 -0.069 0.000 1.015 121 S CB 0.341 63.503 63.200 -0.063 0.000 0.912 121 S HN 0.480 nan 8.310 nan 0.000 0.541 122 S N 1.023 116.716 115.700 -0.012 0.000 2.419 122 S HA -0.163 4.306 4.470 -0.000 0.000 0.233 122 S C 1.392 175.987 174.600 -0.008 0.000 1.016 122 S CA 1.103 59.308 58.200 0.008 0.000 0.974 122 S CB -0.726 62.492 63.200 0.030 0.000 0.786 122 S HN 0.830 nan 8.310 nan 0.000 0.492 123 E N 1.341 121.529 120.200 -0.021 0.000 2.051 123 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 123 E C 2.202 178.780 176.600 -0.038 0.000 0.991 123 E CA 1.358 57.743 56.400 -0.026 0.000 0.799 123 E CB -0.158 29.523 29.700 -0.031 0.000 0.748 123 E HN 0.728 nan 8.360 nan 0.000 0.449 124 E N 0.363 120.528 120.200 -0.059 0.000 2.072 124 E HA -0.170 4.179 4.350 -0.000 0.000 0.191 124 E C 2.063 178.623 176.600 -0.067 0.000 0.985 124 E CA 0.635 56.990 56.400 -0.074 0.000 0.801 124 E CB 0.027 29.662 29.700 -0.108 0.000 0.750 124 E HN 0.209 nan 8.360 nan 0.000 0.452 125 L N 0.538 121.723 121.223 -0.063 0.000 2.079 125 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 125 L C 2.545 179.414 176.870 -0.002 0.000 1.081 125 L CA 1.270 56.092 54.840 -0.030 0.000 0.752 125 L CB -0.315 41.746 42.059 0.004 0.000 0.896 125 L HN 0.189 nan 8.230 nan 0.000 0.433 126 Q N -0.539 119.258 119.800 -0.003 0.000 2.369 126 Q HA -0.049 4.291 4.340 -0.000 0.000 0.206 126 Q C 1.870 177.866 176.000 -0.006 0.000 0.963 126 Q CA 0.976 56.780 55.803 0.002 0.000 0.894 126 Q CB -0.003 28.737 28.738 0.003 0.000 0.965 126 Q HN 0.522 nan 8.270 nan 0.000 0.475 127 A N 0.642 123.451 122.820 -0.018 0.000 2.307 127 A HA 0.027 4.347 4.320 -0.000 0.000 0.218 127 A C 0.361 177.932 177.584 -0.022 0.000 1.228 127 A CA -0.219 51.805 52.037 -0.023 0.000 0.857 127 A CB 0.095 19.075 19.000 -0.033 0.000 0.897 127 A HN 0.382 nan 8.150 nan 0.000 0.495 128 N N -0.650 118.042 118.700 -0.015 0.000 2.754 128 N HA -0.137 4.602 4.740 -0.000 0.000 0.248 128 N C -0.755 174.742 175.510 -0.022 0.000 1.093 128 N CA 1.377 54.422 53.050 -0.008 0.000 0.699 128 N CB -0.796 37.690 38.487 -0.002 0.000 1.016 128 N HN 0.707 nan 8.380 nan 0.000 0.552 129 K N -0.231 120.144 120.400 -0.041 0.000 2.482 129 K HA 0.849 5.169 4.320 -0.000 0.000 0.257 129 K C -1.008 175.532 176.600 -0.102 0.000 0.969 129 K CA -0.499 55.749 56.287 -0.066 0.000 0.842 129 K CB 2.134 34.590 32.500 -0.074 0.000 1.359 129 K HN 0.162 nan 8.250 nan 0.000 0.441 130 A N 0.984 123.721 122.820 -0.137 0.000 2.465 130 A HA 0.649 4.968 4.320 -0.000 0.000 0.292 130 A C -1.349 176.089 177.584 -0.244 0.000 1.041 130 A CA -0.639 51.257 52.037 -0.235 0.000 0.718 130 A CB 1.517 20.363 19.000 -0.256 0.000 1.266 130 A HN 0.475 nan 8.150 nan 0.000 0.403 131 T N 2.755 117.148 114.554 -0.268 0.000 2.937 131 T HA 0.517 4.867 4.350 -0.000 0.000 0.297 131 T C -0.682 173.892 174.700 -0.210 0.000 0.991 131 T CA -0.255 61.721 62.100 -0.206 0.000 0.990 131 T CB 0.902 69.700 68.868 -0.117 0.000 0.991 131 T HN 0.493 nan 8.240 nan 0.000 0.440 132 L N 3.124 124.212 121.223 -0.225 0.000 2.276 132 L HA 0.611 4.951 4.340 -0.000 0.000 0.286 132 L C -0.401 176.533 176.870 0.107 0.000 1.061 132 L CA -0.776 54.005 54.840 -0.099 0.000 0.807 132 L CB 1.203 43.175 42.059 -0.144 0.000 1.177 132 L HN 0.381 nan 8.230 nan 0.000 0.429 133 V N 2.848 122.910 119.914 0.246 0.000 2.357 133 V HA 0.224 4.344 4.120 -0.000 0.000 0.284 133 V C -0.393 175.878 176.094 0.296 0.000 1.018 133 V CA -0.593 61.862 62.300 0.258 0.000 0.841 133 V CB 1.605 33.590 31.823 0.269 0.000 0.991 133 V HN 0.843 nan 8.190 nan 0.000 0.437 134 c N 7.767 126.496 118.600 0.215 0.000 2.251 134 c HA 0.673 5.243 4.570 -0.000 0.000 0.323 134 c C -0.158 173.938 174.090 0.011 0.000 1.241 134 c CA -0.614 55.769 56.329 0.090 0.000 1.601 134 c CB -0.910 41.576 42.510 -0.040 0.000 2.251 134 c HN 0.830 nan 8.230 nan 0.000 0.488 135 L N 7.469 128.720 121.223 0.048 0.000 2.272 135 L HA 0.584 4.923 4.340 -0.000 0.000 0.289 135 L C -0.385 176.510 176.870 0.041 0.000 1.032 135 L CA -0.299 54.579 54.840 0.063 0.000 0.810 135 L CB 1.149 43.294 42.059 0.144 0.000 1.205 135 L HN 0.511 nan 8.230 nan 0.000 0.422 136 I N 3.052 123.665 120.570 0.073 0.000 2.355 136 I HA 0.439 4.609 4.170 -0.000 0.000 0.288 136 I C 0.117 176.396 176.117 0.270 0.000 0.999 136 I CA 0.111 61.479 61.300 0.113 0.000 1.163 136 I CB 1.592 39.615 38.000 0.037 0.000 1.316 136 I HN 0.678 nan 8.210 nan 0.000 0.454 137 S N 2.758 118.600 115.700 0.236 0.000 2.661 137 S HA 0.510 4.980 4.470 -0.000 0.000 0.285 137 S C -0.314 174.386 174.600 0.167 0.000 1.138 137 S CA -0.746 57.564 58.200 0.183 0.000 0.855 137 S CB 1.997 65.250 63.200 0.088 0.000 1.136 137 S HN 0.684 nan 8.310 nan 0.000 0.484 138 D N 0.193 120.610 120.400 0.029 0.000 2.837 138 D HA -0.139 4.501 4.640 -0.000 0.000 0.230 138 D C -0.324 176.016 176.300 0.068 0.000 1.152 138 D CA 1.343 55.349 54.000 0.009 0.000 0.736 138 D CB -1.580 39.236 40.800 0.027 0.000 1.084 138 D HN 0.585 nan 8.370 nan 0.000 0.429 139 F N -0.898 119.064 119.950 0.019 0.000 2.440 139 F HA 0.703 5.230 4.527 -0.000 0.000 0.328 139 F C -0.456 175.445 175.800 0.168 0.000 1.070 139 F CA -1.239 56.718 58.000 -0.072 0.000 1.011 139 F CB 1.171 39.921 39.000 -0.417 0.000 1.226 139 F HN -0.098 nan 8.300 nan 0.000 0.491 140 Y N 1.922 122.344 120.300 0.204 0.000 2.390 140 Y HA 0.459 5.009 4.550 -0.000 0.000 0.324 140 Y C -3.079 173.049 175.900 0.381 0.000 1.151 140 Y CA -2.615 55.638 58.100 0.255 0.000 1.053 140 Y CB 2.113 40.681 38.460 0.180 0.000 1.277 140 Y HN 0.435 nan 8.280 nan 0.000 0.432 141 P HA 0.199 nan 4.420 nan 0.000 0.272 141 P C 0.082 177.371 177.300 -0.019 0.000 1.230 141 P CA 0.033 62.863 63.100 -0.451 0.000 0.788 141 P CB 0.807 32.266 31.700 -0.403 0.000 0.949 142 G N 0.700 109.187 108.800 -0.521 0.000 3.180 142 G HA2 0.385 4.344 3.960 -0.000 0.000 0.252 142 G HA3 0.385 4.344 3.960 -0.000 0.000 0.252 142 G C -0.168 174.711 174.900 -0.034 0.000 0.871 142 G CA 0.150 44.885 45.100 -0.609 0.000 1.979 142 G HN 0.639 nan 8.290 nan 0.000 0.624 143 A N 0.211 123.163 122.820 0.220 0.000 2.437 143 A HA 0.744 5.064 4.320 -0.000 0.000 0.293 143 A C -0.585 177.030 177.584 0.051 0.000 1.038 143 A CA -0.418 51.677 52.037 0.097 0.000 0.708 143 A CB 1.632 20.633 19.000 0.002 0.000 1.251 143 A HN 1.318 nan 8.150 nan 0.000 0.409 144 V N -0.919 118.948 119.914 -0.079 0.000 3.114 144 V HA 0.919 5.039 4.120 -0.000 0.000 0.308 144 V C -0.434 175.599 176.094 -0.100 0.000 1.168 144 V CA -0.640 61.553 62.300 -0.179 0.000 1.015 144 V CB 1.584 33.114 31.823 -0.488 0.000 1.050 144 V HN 0.754 nan 8.190 nan 0.000 0.433 145 T N 2.060 116.556 114.554 -0.095 0.000 2.792 145 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 145 T C -0.590 174.059 174.700 -0.085 0.000 0.990 145 T CA -0.339 61.725 62.100 -0.060 0.000 0.960 145 T CB 1.438 70.281 68.868 -0.040 0.000 0.939 145 T HN 0.784 nan 8.240 nan 0.000 0.439 146 V N 2.671 122.550 119.914 -0.059 0.000 2.448 146 V HA 0.847 4.967 4.120 -0.000 0.000 0.295 146 V C -0.033 176.025 176.094 -0.060 0.000 1.025 146 V CA -0.867 61.372 62.300 -0.102 0.000 0.859 146 V CB 1.276 33.050 31.823 -0.081 0.000 0.988 146 V HN 1.058 nan 8.190 nan 0.000 0.431 147 A N 4.256 126.989 122.820 -0.146 0.000 2.386 147 A HA 0.879 5.199 4.320 -0.000 0.000 0.311 147 A C -1.647 175.849 177.584 -0.148 0.000 1.068 147 A CA -0.556 51.453 52.037 -0.046 0.000 0.743 147 A CB 1.099 20.087 19.000 -0.020 0.000 1.258 147 A HN 0.775 nan 8.150 nan 0.000 0.429 148 W N 1.124 122.442 121.300 0.031 0.000 2.627 148 W HA 0.675 5.335 4.660 -0.001 0.000 0.339 148 W C -0.044 176.502 176.519 0.046 0.000 1.058 148 W CA -0.258 57.118 57.345 0.052 0.000 1.223 148 W CB 2.022 31.526 29.460 0.073 0.000 1.389 148 W HN 0.557 nan 8.180 nan 0.000 0.541 149 K N 1.795 122.377 120.400 0.304 0.000 2.468 149 K HA 0.738 5.058 4.320 -0.000 0.000 0.252 149 K C -0.985 175.671 176.600 0.094 0.000 0.932 149 K CA -0.988 55.387 56.287 0.147 0.000 0.794 149 K CB 2.153 34.689 32.500 0.061 0.000 1.241 149 K HN 0.420 nan 8.250 nan 0.000 0.428 150 A N 3.339 126.104 122.820 -0.092 0.000 2.256 150 A HA 0.461 4.781 4.320 -0.000 0.000 0.317 150 A C -0.154 177.228 177.584 -0.337 0.000 1.318 150 A CA -0.164 51.549 52.037 -0.541 0.000 0.894 150 A CB 0.007 18.580 19.000 -0.711 0.000 1.165 150 A HN 0.893 nan 8.150 nan 0.000 0.525 151 D N 1.466 121.676 120.400 -0.316 0.000 4.352 151 D HA -0.206 4.434 4.640 -0.000 0.000 0.135 151 D C 1.215 177.478 176.300 -0.061 0.000 0.758 151 D CA 2.059 55.992 54.000 -0.112 0.000 1.133 151 D CB -1.087 39.711 40.800 -0.003 0.000 0.571 151 D HN 0.521 nan 8.370 nan 0.000 0.555 152 S N -0.541 115.144 115.700 -0.026 0.000 2.520 152 S HA 0.173 4.643 4.470 -0.000 0.000 0.219 152 S C 0.091 174.691 174.600 0.000 0.000 1.028 152 S CA 0.514 58.708 58.200 -0.011 0.000 0.921 152 S CB 0.367 63.563 63.200 -0.006 0.000 0.844 152 S HN 0.446 nan 8.310 nan 0.000 0.495 153 S N 3.848 119.550 115.700 0.004 0.000 2.548 153 S HA 0.414 4.883 4.470 -0.000 0.000 0.277 153 S C -2.711 171.905 174.600 0.027 0.000 1.315 153 S CA -1.217 56.994 58.200 0.019 0.000 1.050 153 S CB 0.557 63.775 63.200 0.031 0.000 0.918 153 S HN 0.197 nan 8.310 nan 0.000 0.497 154 P HA 0.324 nan 4.420 nan 0.000 0.277 154 P C -0.758 176.591 177.300 0.082 0.000 1.240 154 P CA -0.606 62.536 63.100 0.071 0.000 0.798 154 P CB 0.801 32.540 31.700 0.065 0.000 0.979 155 V N -0.458 119.531 119.914 0.125 0.000 2.409 155 V HA 0.428 4.548 4.120 -0.000 0.000 0.290 155 V C 0.670 176.836 176.094 0.121 0.000 1.017 155 V CA -0.462 61.905 62.300 0.112 0.000 0.841 155 V CB 1.654 33.541 31.823 0.106 0.000 1.003 155 V HN 0.398 nan 8.190 nan 0.000 0.426 156 K N 2.729 123.180 120.400 0.085 0.000 2.348 156 K HA 0.473 4.793 4.320 -0.000 0.000 0.194 156 K C 0.990 177.619 176.600 0.048 0.000 1.052 156 K CA 0.700 57.035 56.287 0.080 0.000 1.004 156 K CB 0.985 33.529 32.500 0.073 0.000 0.873 156 K HN 0.876 nan 8.250 nan 0.000 0.523 157 A N 0.583 123.422 122.820 0.032 0.000 2.388 157 A HA 0.471 4.791 4.320 -0.000 0.000 0.257 157 A C 0.980 178.551 177.584 -0.022 0.000 1.095 157 A CA 0.566 52.610 52.037 0.012 0.000 0.791 157 A CB -0.064 18.947 19.000 0.018 0.000 1.029 157 A HN 0.456 nan 8.150 nan 0.000 0.489 158 G N 0.499 109.279 108.800 -0.033 0.000 2.148 158 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.254 158 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.254 158 G C 0.103 174.936 174.900 -0.113 0.000 0.981 158 G CA 0.247 45.304 45.100 -0.071 0.000 0.670 158 G HN 1.353 nan 8.290 nan 0.000 0.528 159 V N 0.972 120.841 119.914 -0.075 0.000 2.439 159 V HA 0.628 4.748 4.120 -0.000 0.000 0.282 159 V C -0.147 175.973 176.094 0.042 0.000 1.039 159 V CA -0.546 61.717 62.300 -0.062 0.000 0.913 159 V CB 1.719 33.552 31.823 0.017 0.000 0.983 159 V HN 0.290 nan 8.190 nan 0.000 0.460 160 E N 2.757 123.019 120.200 0.104 0.000 2.260 160 E HA 0.474 4.824 4.350 -0.000 0.000 0.266 160 E C -0.986 175.760 176.600 0.244 0.000 0.887 160 E CA -0.416 56.082 56.400 0.163 0.000 0.777 160 E CB 2.357 32.149 29.700 0.153 0.000 1.205 160 E HN 0.643 nan 8.360 nan 0.000 0.414 161 T N 1.361 116.032 114.554 0.193 0.000 2.841 161 T HA 0.415 4.764 4.350 -0.000 0.000 0.283 161 T C 0.335 175.127 174.700 0.153 0.000 1.000 161 T CA -0.751 61.451 62.100 0.170 0.000 0.977 161 T CB 1.539 70.496 68.868 0.149 0.000 0.979 161 T HN 0.485 nan 8.240 nan 0.000 0.446 162 T N 0.240 114.884 114.554 0.150 0.000 2.849 162 T HA 0.435 4.785 4.350 -0.000 0.000 0.284 162 T C 0.242 175.025 174.700 0.138 0.000 1.004 162 T CA -0.582 61.606 62.100 0.147 0.000 1.021 162 T CB 0.560 69.522 68.868 0.157 0.000 1.013 162 T HN 0.403 nan 8.240 nan 0.000 0.527 163 T N 3.693 118.328 114.554 0.134 0.000 2.817 163 T HA 0.426 4.776 4.350 -0.000 0.000 0.293 163 T C -2.304 172.501 174.700 0.175 0.000 0.964 163 T CA -0.699 61.484 62.100 0.139 0.000 1.085 163 T CB 0.637 69.576 68.868 0.119 0.000 0.921 163 T HN 0.543 nan 8.240 nan 0.000 0.502 164 P HA 0.134 nan 4.420 nan 0.000 0.264 164 P C -0.716 176.771 177.300 0.312 0.000 1.183 164 P CA -0.128 63.149 63.100 0.295 0.000 0.763 164 P CB 0.374 32.270 31.700 0.327 0.000 0.807 165 S N 1.529 117.393 115.700 0.274 0.000 2.568 165 S HA 0.498 4.968 4.470 -0.000 0.000 0.293 165 S C -0.529 174.051 174.600 -0.035 0.000 1.089 165 S CA -1.126 57.174 58.200 0.167 0.000 0.945 165 S CB 1.580 64.832 63.200 0.086 0.000 1.077 165 S HN 0.165 nan 8.310 nan 0.000 0.485 166 K N 1.493 121.734 120.400 -0.265 0.000 2.382 166 K HA 0.099 4.419 4.320 -0.000 0.000 0.275 166 K C 0.523 176.975 176.600 -0.247 0.000 1.009 166 K CA -0.050 55.948 56.287 -0.482 0.000 0.970 166 K CB 0.403 32.612 32.500 -0.485 0.000 0.934 166 K HN 0.787 nan 8.250 nan 0.000 0.479 167 Q N 1.512 121.168 119.800 -0.240 0.000 2.526 167 Q HA 0.131 4.471 4.340 -0.000 0.000 0.353 167 Q C -0.532 175.400 176.000 -0.113 0.000 0.977 167 Q CA -0.447 55.275 55.803 -0.136 0.000 1.027 167 Q CB 0.057 28.731 28.738 -0.107 0.000 1.272 167 Q HN 0.730 nan 8.270 nan 0.000 0.420 171 N N -0.717 117.874 118.700 -0.181 0.000 2.922 171 N HA -0.282 4.458 4.740 -0.000 0.000 0.224 171 N C -0.658 174.660 175.510 -0.320 0.000 0.833 171 N CA 2.143 55.051 53.050 -0.237 0.000 1.103 171 N CB -0.476 37.892 38.487 -0.198 0.000 1.000 171 N HN 0.538 nan 8.380 nan 0.000 0.621 172 K N -0.478 119.770 120.400 -0.254 0.000 2.120 172 K HA 0.290 4.609 4.320 -0.000 0.000 0.245 172 K C -0.407 176.005 176.600 -0.314 0.000 1.024 172 K CA -0.051 56.131 56.287 -0.175 0.000 0.906 172 K CB 0.372 32.812 32.500 -0.100 0.000 1.051 172 K HN 0.071 nan 8.250 nan 0.000 0.491 173 Y N -0.525 119.552 120.300 -0.371 0.000 2.496 173 Y HA 0.558 5.108 4.550 -0.000 0.000 0.331 173 Y C 0.035 175.433 175.900 -0.838 0.000 1.140 173 Y CA -0.808 56.916 58.100 -0.627 0.000 1.166 173 Y CB 1.997 39.980 38.460 -0.796 0.000 1.249 173 Y HN 0.545 nan 8.280 nan 0.000 0.479 174 A N 0.847 123.495 122.820 -0.287 0.000 2.539 174 A HA 0.954 5.274 4.320 -0.000 0.000 0.296 174 A C -1.515 176.193 177.584 0.207 0.000 1.073 174 A CA -0.249 51.782 52.037 -0.010 0.000 0.700 174 A CB 1.369 20.378 19.000 0.016 0.000 1.296 174 A HN 0.956 nan 8.150 nan 0.000 0.405 175 A N 0.280 123.298 122.820 0.330 0.000 2.593 175 A HA 0.964 5.284 4.320 -0.000 0.000 0.290 175 A C -0.408 177.258 177.584 0.136 0.000 1.126 175 A CA 0.104 52.290 52.037 0.248 0.000 0.695 175 A CB 1.245 20.428 19.000 0.305 0.000 1.290 175 A HN 2.370 nan 8.150 nan 0.000 0.414 176 S N -0.457 115.282 115.700 0.064 0.000 2.546 176 S HA 0.838 5.308 4.470 -0.000 0.000 0.274 176 S C -0.711 173.803 174.600 -0.143 0.000 1.121 176 S CA -0.324 57.830 58.200 -0.076 0.000 0.887 176 S CB 1.606 64.720 63.200 -0.144 0.000 1.094 176 S HN 1.734 nan 8.310 nan 0.000 0.474 177 S N 0.765 116.339 115.700 -0.210 0.000 2.536 177 S HA 0.769 5.239 4.470 -0.000 0.000 0.287 177 S C -2.041 172.515 174.600 -0.073 0.000 1.101 177 S CA -0.556 57.645 58.200 0.002 0.000 0.950 177 S CB 0.672 64.051 63.200 0.298 0.000 1.056 177 S HN 0.634 nan 8.310 nan 0.000 0.481 178 Y N 2.546 122.965 120.300 0.197 0.000 2.409 178 Y HA 0.664 5.214 4.550 -0.001 0.000 0.343 178 Y C -0.496 175.176 175.900 -0.380 0.000 0.973 178 Y CA -0.996 57.083 58.100 -0.036 0.000 1.064 178 Y CB 1.675 40.108 38.460 -0.045 0.000 1.207 178 Y HN 0.521 nan 8.280 nan 0.000 0.452 179 L N 2.682 123.560 121.223 -0.574 0.000 2.318 179 L HA 0.579 4.919 4.340 -0.000 0.000 0.277 179 L C -0.712 175.911 176.870 -0.412 0.000 1.008 179 L CA -0.221 54.150 54.840 -0.782 0.000 0.846 179 L CB 1.018 42.198 42.059 -1.465 0.000 1.220 179 L HN 0.539 nan 8.230 nan 0.000 0.423 180 S N 5.827 121.372 115.700 -0.257 0.000 2.489 180 S HA 0.742 5.212 4.470 -0.000 0.000 0.277 180 S C -0.272 174.233 174.600 -0.157 0.000 1.230 180 S CA -0.325 57.766 58.200 -0.182 0.000 1.053 180 S CB 0.474 63.597 63.200 -0.129 0.000 0.955 180 S HN 0.550 nan 8.310 nan 0.000 0.488 181 L N 1.729 122.866 121.223 -0.142 0.000 2.303 181 L HA 0.604 4.944 4.340 -0.000 0.000 0.256 181 L C 0.467 177.315 176.870 -0.037 0.000 1.034 181 L CA -1.100 53.696 54.840 -0.073 0.000 0.832 181 L CB 2.103 44.115 42.059 -0.079 0.000 1.403 181 L HN 0.594 nan 8.230 nan 0.000 0.419 182 T N -3.494 111.074 114.554 0.022 0.000 2.899 182 T HA 0.316 4.666 4.350 -0.000 0.000 0.284 182 T C -2.149 172.600 174.700 0.081 0.000 1.004 182 T CA -1.743 60.379 62.100 0.036 0.000 1.043 182 T CB 1.462 70.359 68.868 0.048 0.000 1.013 182 T HN 0.312 nan 8.240 nan 0.000 0.518 183 P HA -0.036 nan 4.420 nan 0.000 0.219 183 P C 1.015 178.445 177.300 0.216 0.000 1.146 183 P CA 0.859 64.050 63.100 0.152 0.000 0.808 183 P CB 0.087 31.849 31.700 0.103 0.000 0.779 184 E N -0.330 119.958 120.200 0.148 0.000 2.047 184 E HA -0.161 4.189 4.350 -0.000 0.000 0.191 184 E C 2.171 178.872 176.600 0.169 0.000 0.987 184 E CA 1.135 57.612 56.400 0.129 0.000 0.799 184 E CB -0.853 28.898 29.700 0.086 0.000 0.752 184 E HN 0.363 nan 8.360 nan 0.000 0.449 185 Q N -0.300 119.623 119.800 0.206 0.000 2.084 185 Q HA -0.167 4.173 4.340 -0.000 0.000 0.202 185 Q C 1.997 178.270 176.000 0.455 0.000 0.978 185 Q CA 1.290 57.272 55.803 0.300 0.000 0.844 185 Q CB -0.410 28.482 28.738 0.256 0.000 0.898 185 Q HN 0.510 nan 8.270 nan 0.000 0.426 186 W N 1.942 123.340 121.300 0.163 0.000 2.338 186 W HA -0.223 4.436 4.660 -0.001 0.000 0.304 186 W C 1.034 177.710 176.519 0.262 0.000 1.212 186 W CA 1.276 58.700 57.345 0.131 0.000 1.264 186 W CB 0.072 29.510 29.460 -0.036 0.000 1.142 186 W HN 0.040 nan 8.180 nan 0.000 0.512 187 K N 0.176 120.592 120.400 0.026 0.000 2.365 187 K HA -0.011 4.309 4.320 -0.000 0.000 0.197 187 K C 2.117 178.683 176.600 -0.056 0.000 1.042 187 K CA 0.977 57.186 56.287 -0.130 0.000 0.987 187 K CB -0.029 32.465 32.500 -0.011 0.000 0.779 187 K HN -0.089 nan 8.250 nan 0.000 0.484 188 S N 0.131 115.858 115.700 0.045 0.000 2.428 188 S HA -0.034 4.435 4.470 -0.000 0.000 0.230 188 S C 0.211 174.684 174.600 -0.212 0.000 1.014 188 S CA 0.893 59.057 58.200 -0.059 0.000 0.957 188 S CB -0.089 63.080 63.200 -0.051 0.000 0.784 188 S HN 0.339 nan 8.310 nan 0.000 0.499 189 H N -0.662 118.370 119.070 -0.062 0.000 2.533 189 H HA 0.581 5.137 4.556 -0.001 0.000 0.343 189 H C 1.091 176.299 175.328 -0.199 0.000 1.160 189 H CA 0.087 56.034 56.048 -0.167 0.000 1.218 189 H CB 0.773 30.317 29.762 -0.363 0.000 1.566 189 H HN -0.012 nan 8.280 nan 0.000 0.522 190 K N 1.006 121.369 120.400 -0.062 0.000 2.155 190 K HA 0.121 4.441 4.320 -0.000 0.000 0.203 190 K C 0.740 177.285 176.600 -0.092 0.000 1.052 190 K CA 1.438 57.674 56.287 -0.085 0.000 0.948 190 K CB -0.160 32.303 32.500 -0.062 0.000 0.728 190 K HN 0.726 nan 8.250 nan 0.000 0.448 191 S N -2.624 113.002 115.700 -0.124 0.000 2.615 191 S HA 0.709 5.179 4.470 -0.000 0.000 0.269 191 S C -1.506 172.960 174.600 -0.222 0.000 1.161 191 S CA -0.917 57.244 58.200 -0.066 0.000 0.817 191 S CB 0.802 63.993 63.200 -0.015 0.000 1.131 191 S HN 0.302 nan 8.310 nan 0.000 0.467 192 Y N -0.121 120.257 120.300 0.130 0.000 2.457 192 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 192 Y C -0.048 175.973 175.900 0.201 0.000 0.994 192 Y CA -0.472 57.754 58.100 0.210 0.000 1.031 192 Y CB 2.824 41.503 38.460 0.366 0.000 1.246 192 Y HN 0.844 nan 8.280 nan 0.000 0.449 193 S N 1.310 117.195 115.700 0.309 0.000 2.542 193 S HA 0.508 4.978 4.470 -0.000 0.000 0.293 193 S C -1.527 173.044 174.600 -0.048 0.000 1.089 193 S CA -0.674 57.597 58.200 0.118 0.000 0.961 193 S CB 1.778 64.997 63.200 0.030 0.000 1.062 193 S HN 0.733 nan 8.310 nan 0.000 0.483 194 c N 3.453 121.849 118.600 -0.340 0.000 2.301 194 c HA 0.572 5.141 4.570 -0.000 0.000 0.323 194 c C -0.329 173.494 174.090 -0.446 0.000 1.265 194 c CA -0.307 55.536 56.329 -0.811 0.000 1.503 194 c CB -0.208 41.717 42.510 -0.976 0.000 2.195 194 c HN 0.912 nan 8.230 nan 0.000 0.477 195 Q N 4.743 124.305 119.800 -0.395 0.000 2.348 195 Q HA 0.628 4.968 4.340 -0.000 0.000 0.265 195 Q C -1.391 174.474 176.000 -0.226 0.000 0.998 195 Q CA -0.327 55.336 55.803 -0.233 0.000 0.831 195 Q CB 1.542 30.190 28.738 -0.149 0.000 1.251 195 Q HN 0.723 nan 8.270 nan 0.000 0.456 196 V N 3.492 123.292 119.914 -0.189 0.000 2.417 196 V HA 0.418 4.538 4.120 -0.000 0.000 0.291 196 V C -0.229 175.789 176.094 -0.126 0.000 1.024 196 V CA -0.570 61.623 62.300 -0.178 0.000 0.861 196 V CB 1.832 33.531 31.823 -0.206 0.000 0.985 196 V HN 0.764 nan 8.190 nan 0.000 0.436 197 T N 4.030 118.518 114.554 -0.110 0.000 2.771 197 T HA 0.549 4.899 4.350 -0.000 0.000 0.281 197 T C -0.934 173.737 174.700 -0.049 0.000 0.982 197 T CA -0.278 61.779 62.100 -0.071 0.000 0.978 197 T CB 0.596 69.426 68.868 -0.064 0.000 0.930 197 T HN 0.832 nan 8.240 nan 0.000 0.447 198 H N 2.155 121.141 119.070 -0.140 0.000 2.934 198 H HA 0.320 4.875 4.556 -0.000 0.000 0.340 198 H C -0.396 174.883 175.328 -0.082 0.000 1.008 198 H CA -0.369 55.594 56.048 -0.142 0.000 1.317 198 H CB 0.639 30.292 29.762 -0.182 0.000 1.670 198 H HN 0.533 nan 8.280 nan 0.000 0.516 199 E N 3.190 123.096 120.200 -0.491 0.000 2.320 199 E HA -0.192 4.157 4.350 -0.000 0.000 0.234 199 E C 0.691 177.196 176.600 -0.159 0.000 1.183 199 E CA 1.377 57.569 56.400 -0.346 0.000 0.713 199 E CB -1.775 27.698 29.700 -0.377 0.000 1.226 199 E HN 1.279 nan 8.360 nan 0.000 0.382 204 T N 1.878 116.416 114.554 -0.026 0.000 2.876 204 T HA 0.703 5.052 4.350 -0.000 0.000 0.289 204 T C -0.991 173.684 174.700 -0.043 0.000 1.014 204 T CA -0.598 61.478 62.100 -0.040 0.000 0.986 204 T CB 1.552 70.392 68.868 -0.045 0.000 1.021 204 T HN 0.403 nan 8.240 nan 0.000 0.458 205 V N 2.229 122.106 119.914 -0.062 0.000 2.540 205 V HA 0.610 4.729 4.120 -0.000 0.000 0.302 205 V C -0.259 175.781 176.094 -0.090 0.000 1.035 205 V CA -0.821 61.439 62.300 -0.066 0.000 0.873 205 V CB 1.786 33.567 31.823 -0.069 0.000 0.992 205 V HN 0.937 nan 8.190 nan 0.000 0.428 206 E N 3.800 123.952 120.200 -0.080 0.000 2.218 206 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 206 E C -1.265 175.288 176.600 -0.079 0.000 0.879 206 E CA -0.835 55.509 56.400 -0.093 0.000 0.762 206 E CB 1.433 31.090 29.700 -0.073 0.000 1.166 206 E HN 0.499 nan 8.360 nan 0.000 0.415 207 K N 2.443 122.784 120.400 -0.097 0.000 2.203 207 K HA 0.485 4.805 4.320 -0.000 0.000 0.251 207 K C -0.846 175.734 176.600 -0.032 0.000 0.944 207 K CA -0.722 55.525 56.287 -0.067 0.000 0.829 207 K CB 2.096 34.543 32.500 -0.087 0.000 1.125 207 K HN 0.490 nan 8.250 nan 0.000 0.430 208 T N 0.907 115.467 114.554 0.010 0.000 2.861 208 T HA 0.479 4.828 4.350 -0.000 0.000 0.287 208 T C -0.456 174.305 174.700 0.102 0.000 1.003 208 T CA -0.786 61.353 62.100 0.064 0.000 0.977 208 T CB 1.519 70.412 68.868 0.042 0.000 0.996 208 T HN 0.393 nan 8.240 nan 0.000 0.448 209 V N -0.212 119.818 119.914 0.193 0.000 2.769 209 V HA 1.054 5.174 4.120 -0.000 0.000 0.312 209 V C -0.530 175.730 176.094 0.277 0.000 1.061 209 V CA -1.278 61.173 62.300 0.252 0.000 0.931 209 V CB 1.438 33.462 31.823 0.336 0.000 1.010 209 V HN 1.117 nan 8.190 nan 0.000 0.433 210 A N 3.584 126.529 122.820 0.208 0.000 2.401 210 A HA 0.988 5.308 4.320 -0.000 0.000 0.310 210 A C -2.972 174.596 177.584 -0.026 0.000 1.075 210 A CA -1.954 50.117 52.037 0.057 0.000 0.746 210 A CB 1.524 20.537 19.000 0.022 0.000 1.277 210 A HN 0.792 nan 8.150 nan 0.000 0.425 211 P HA 0.269 nan 4.420 nan 0.000 0.266 211 P C 0.077 177.333 177.300 -0.073 0.000 1.215 211 P CA 0.430 63.284 63.100 -0.409 0.000 0.763 211 P CB 0.714 31.923 31.700 -0.819 0.000 0.806 212 T N 0.000 114.605 114.554 0.085 0.000 3.816 212 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 212 T CA 0.000 62.146 62.100 0.076 0.000 1.349 212 T CB 0.000 68.924 68.868 0.093 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658