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 1n4p_1_D DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.921 176.870 0.085 0.000 1.165 18 L CA 0.000 54.873 54.840 0.055 0.000 0.813 18 L CB 0.000 42.084 42.059 0.042 0.000 0.961 19 D N -0.426 120.023 120.400 0.082 0.000 2.228 19 D HA 0.311 4.950 4.640 -0.001 0.000 0.247 19 D C -0.488 175.923 176.300 0.185 0.000 0.995 19 D CA -0.345 53.728 54.000 0.122 0.000 0.903 19 D CB 1.754 42.599 40.800 0.076 0.000 1.205 19 D HN 0.211 nan 8.370 nan 0.000 0.459 20 F N 1.410 121.406 119.950 0.075 0.000 2.434 20 F HA 0.178 4.705 4.527 -0.001 0.000 0.358 20 F C -0.156 175.693 175.800 0.081 0.000 1.136 20 F CA -1.060 57.019 58.000 0.131 0.000 1.157 20 F CB 0.213 39.304 39.000 0.151 0.000 1.167 20 F HN 0.121 nan 8.300 nan 0.000 0.539 21 L N 7.747 128.731 121.223 -0.399 0.000 2.544 21 L HA 0.107 4.446 4.340 -0.001 0.000 0.240 21 L C 1.965 178.358 176.870 -0.796 0.000 1.421 21 L CA 0.527 55.043 54.840 -0.540 0.000 1.206 21 L CB -1.480 40.243 42.059 -0.561 0.000 1.463 21 L HN 0.680 nan 8.230 nan 0.000 0.437 22 R N 0.329 120.392 120.500 -0.728 0.000 2.133 22 R HA -0.230 4.109 4.340 -0.001 0.000 0.245 22 R C 1.306 177.459 176.300 -0.245 0.000 1.137 22 R CA 2.197 58.008 56.100 -0.482 0.000 0.947 22 R CB 0.160 30.421 30.300 -0.065 0.000 0.865 22 R HN 0.441 nan 8.270 nan 0.000 0.437 23 D N -0.349 119.930 120.400 -0.203 0.000 2.117 23 D HA -0.166 4.474 4.640 -0.001 0.000 0.197 23 D C 1.989 178.179 176.300 -0.183 0.000 0.987 23 D CA 1.149 55.067 54.000 -0.135 0.000 0.829 23 D CB -0.242 40.494 40.800 -0.107 0.000 0.961 23 D HN 0.277 nan 8.370 nan 0.000 0.460 24 R N -0.310 119.994 120.500 -0.326 0.000 2.120 24 R HA -0.129 4.211 4.340 -0.001 0.000 0.234 24 R C 2.104 178.185 176.300 -0.365 0.000 1.123 24 R CA 1.076 56.958 56.100 -0.364 0.000 0.975 24 R CB 0.018 30.022 30.300 -0.494 0.000 0.866 24 R HN 0.319 nan 8.270 nan 0.000 0.446 25 H N -0.942 117.965 119.070 -0.272 0.000 2.428 25 H HA -0.026 4.530 4.556 -0.001 0.000 0.296 25 H C 2.114 177.355 175.328 -0.144 0.000 1.062 25 H CA 1.304 57.167 56.048 -0.309 0.000 1.350 25 H CB -0.050 29.527 29.762 -0.308 0.000 1.403 25 H HN 0.056 nan 8.280 nan 0.000 0.533 26 V N 0.898 120.861 119.914 0.082 0.000 2.343 26 V HA -0.238 3.881 4.120 -0.001 0.000 0.247 26 V C 2.654 178.819 176.094 0.118 0.000 1.051 26 V CA 1.708 64.109 62.300 0.168 0.000 1.036 26 V CB -0.375 31.508 31.823 0.100 0.000 0.654 26 V HN 0.191 nan 8.190 nan 0.000 0.451 27 R N -0.734 119.783 120.500 0.029 0.000 2.073 27 R HA -0.159 4.180 4.340 -0.001 0.000 0.234 27 R C 2.131 178.439 176.300 0.014 0.000 1.134 27 R CA 1.914 58.016 56.100 0.004 0.000 0.952 27 R CB -0.605 29.672 30.300 -0.038 0.000 0.850 27 R HN 0.517 nan 8.270 nan 0.000 0.433 28 F N -0.017 119.839 119.950 -0.157 0.000 2.065 28 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 28 F C 1.604 177.330 175.800 -0.123 0.000 1.112 28 F CA 1.717 59.597 58.000 -0.200 0.000 1.212 28 F CB -0.351 38.454 39.000 -0.326 0.000 0.975 28 F HN 0.006 nan 8.300 nan 0.000 0.476 29 F N 0.355 120.431 119.950 0.209 0.000 2.171 29 F HA -0.234 4.293 4.527 -0.001 0.000 0.300 29 F C 2.537 178.292 175.800 -0.075 0.000 1.090 29 F CA 1.147 59.188 58.000 0.070 0.000 1.293 29 F CB -0.560 38.508 39.000 0.113 0.000 1.013 29 F HN 0.056 nan 8.300 nan 0.000 0.486 30 Q N 0.071 119.940 119.800 0.115 0.000 2.084 30 Q HA -0.195 4.144 4.340 -0.001 0.000 0.202 30 Q C 2.176 178.129 176.000 -0.079 0.000 0.978 30 Q CA 1.301 57.108 55.803 0.007 0.000 0.844 30 Q CB -0.237 28.500 28.738 -0.001 0.000 0.898 30 Q HN 0.400 nan 8.270 nan 0.000 0.426 31 R N -0.364 120.053 120.500 -0.140 0.000 2.148 31 R HA -0.070 4.269 4.340 -0.001 0.000 0.227 31 R C 2.333 178.478 176.300 -0.257 0.000 1.103 31 R CA 1.025 57.000 56.100 -0.209 0.000 0.983 31 R CB -0.226 29.914 30.300 -0.267 0.000 0.874 31 R HN 0.266 nan 8.270 nan 0.000 0.451 32 C N 0.181 119.318 119.300 -0.272 0.000 2.440 32 C HA -0.001 4.459 4.460 -0.001 0.000 0.278 32 C C 2.005 176.887 174.990 -0.181 0.000 1.295 32 C CA 0.347 59.219 59.018 -0.243 0.000 1.738 32 C CB -0.553 27.113 27.740 -0.123 0.000 1.987 32 C HN 0.390 nan 8.230 nan 0.000 0.492 33 L N 0.591 121.722 121.223 -0.153 0.000 2.478 33 L HA 0.037 4.377 4.340 -0.001 0.000 0.223 33 L C 1.947 178.691 176.870 -0.210 0.000 1.140 33 L CA 1.364 56.092 54.840 -0.187 0.000 0.842 33 L CB -1.444 40.520 42.059 -0.158 0.000 0.953 33 L HN 0.564 nan 8.230 nan 0.000 0.452 34 Q N -1.081 118.610 119.800 -0.181 0.000 2.790 34 Q HA 0.219 4.558 4.340 -0.001 0.000 0.390 34 Q C -0.245 175.659 176.000 -0.160 0.000 1.110 34 Q CA 0.031 55.735 55.803 -0.164 0.000 0.493 34 Q CB 0.293 28.950 28.738 -0.135 0.000 4.965 34 Q HN 0.036 nan 8.270 nan 0.000 0.328 35 V N 1.584 121.417 119.914 -0.135 0.000 2.540 35 V HA 0.385 4.505 4.120 -0.001 0.000 0.302 35 V C -0.723 175.304 176.094 -0.112 0.000 1.035 35 V CA -0.540 61.695 62.300 -0.108 0.000 0.873 35 V CB 1.541 33.319 31.823 -0.076 0.000 0.992 35 V HN 0.304 nan 8.190 nan 0.000 0.428 36 L N 5.162 126.331 121.223 -0.090 0.000 2.334 36 L HA 0.615 4.954 4.340 -0.001 0.000 0.273 36 L C -2.273 174.641 176.870 0.073 0.000 1.013 36 L CA -1.795 52.999 54.840 -0.078 0.000 0.816 36 L CB 1.632 43.592 42.059 -0.165 0.000 1.278 36 L HN 0.429 nan 8.230 nan 0.000 0.431 37 P HA 0.036 nan 4.420 nan 0.000 0.272 37 P C 0.386 177.798 177.300 0.187 0.000 1.240 37 P CA -0.413 62.790 63.100 0.172 0.000 0.791 37 P CB 0.658 32.471 31.700 0.187 0.000 0.978 38 E N 1.216 121.468 120.200 0.086 0.000 2.333 38 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 38 E C 1.472 178.077 176.600 0.010 0.000 1.007 38 E CA 0.444 56.878 56.400 0.056 0.000 0.845 38 E CB 0.120 29.837 29.700 0.029 0.000 0.766 38 E HN 0.246 nan 8.360 nan 0.000 0.507 39 R N -0.075 120.381 120.500 -0.073 0.000 2.328 39 R HA -0.150 4.189 4.340 -0.001 0.000 0.207 39 R C 0.384 176.453 176.300 -0.385 0.000 1.056 39 R CA 0.866 56.818 56.100 -0.248 0.000 1.016 39 R CB -0.906 29.179 30.300 -0.359 0.000 0.872 39 R HN 0.352 nan 8.270 nan 0.000 0.471 40 Y N 1.713 122.026 120.300 0.021 0.000 2.524 40 Y HA 0.113 4.663 4.550 -0.001 0.000 0.266 40 Y C 2.122 178.038 175.900 0.026 0.000 1.180 40 Y CA 0.261 58.377 58.100 0.028 0.000 1.244 40 Y CB 0.384 38.857 38.460 0.022 0.000 1.125 40 Y HN 0.163 nan 8.280 nan 0.000 0.524 41 S N -0.601 115.157 115.700 0.096 0.000 2.420 41 S HA -0.265 4.204 4.470 -0.001 0.000 0.237 41 S C 2.004 176.635 174.600 0.052 0.000 1.023 41 S CA 1.559 59.801 58.200 0.069 0.000 0.991 41 S CB -0.814 62.409 63.200 0.038 0.000 0.792 41 S HN 0.505 nan 8.310 nan 0.000 0.488 42 S N 1.296 117.026 115.700 0.050 0.000 2.555 42 S HA 0.215 4.685 4.470 -0.001 0.000 0.230 42 S C 1.402 176.031 174.600 0.048 0.000 0.978 42 S CA 0.349 58.572 58.200 0.038 0.000 0.934 42 S CB -0.657 62.568 63.200 0.042 0.000 0.766 42 S HN 0.586 nan 8.310 nan 0.000 0.533 43 L N 0.526 121.799 121.223 0.083 0.000 2.607 43 L HA 0.288 4.627 4.340 -0.001 0.000 0.228 43 L C 2.413 179.308 176.870 0.042 0.000 1.123 43 L CA 0.200 55.090 54.840 0.083 0.000 0.890 43 L CB -0.263 41.881 42.059 0.142 0.000 1.103 43 L HN 0.229 nan 8.230 nan 0.000 0.468 44 E N 1.457 121.670 120.200 0.020 0.000 2.065 44 E HA -0.269 4.081 4.350 -0.001 0.000 0.201 44 E C 1.970 178.531 176.600 -0.065 0.000 1.016 44 E CA 2.447 58.849 56.400 0.004 0.000 0.818 44 E CB -0.223 29.469 29.700 -0.012 0.000 0.749 44 E HN 0.420 nan 8.360 nan 0.000 0.453 45 T N -2.299 112.124 114.554 -0.218 0.000 3.163 45 T HA 0.029 4.379 4.350 -0.001 0.000 0.260 45 T C 0.863 175.465 174.700 -0.164 0.000 1.156 45 T CA 0.632 62.527 62.100 -0.341 0.000 1.072 45 T CB -0.339 68.209 68.868 -0.534 0.000 0.937 45 T HN 0.143 nan 8.240 nan 0.000 0.528 46 S N -0.734 114.920 115.700 -0.077 0.000 2.941 46 S HA 0.402 4.872 4.470 -0.001 0.000 0.248 46 S C 1.003 175.609 174.600 0.010 0.000 0.962 46 S CA -0.962 57.200 58.200 -0.063 0.000 1.092 46 S CB 0.170 63.332 63.200 -0.064 0.000 1.113 46 S HN 0.309 nan 8.310 nan 0.000 0.512 47 R N 0.258 120.804 120.500 0.076 0.000 2.115 47 R HA 0.093 4.433 4.340 -0.001 0.000 0.230 47 R C 1.936 178.356 176.300 0.201 0.000 1.111 47 R CA 1.031 57.220 56.100 0.149 0.000 0.976 47 R CB -0.386 30.062 30.300 0.247 0.000 0.870 47 R HN 0.386 nan 8.270 nan 0.000 0.445 48 L N 0.939 122.266 121.223 0.173 0.000 2.083 48 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 48 L C 2.286 179.136 176.870 -0.033 0.000 1.083 48 L CA 2.281 57.194 54.840 0.123 0.000 0.752 48 L CB -0.825 41.197 42.059 -0.062 0.000 0.899 48 L HN 0.275 nan 8.230 nan 0.000 0.433 49 T N -3.608 110.864 114.554 -0.136 0.000 3.023 49 T HA -0.057 4.292 4.350 -0.001 0.000 0.266 49 T C 1.934 176.368 174.700 -0.444 0.000 1.093 49 T CA 0.766 62.660 62.100 -0.344 0.000 1.129 49 T CB -0.369 68.280 68.868 -0.366 0.000 0.899 49 T HN 0.185 nan 8.240 nan 0.000 0.491 50 I N 2.241 122.720 120.570 -0.151 0.000 2.315 50 I HA 0.052 4.222 4.170 -0.001 0.000 0.248 50 I C 3.099 179.186 176.117 -0.051 0.000 1.117 50 I CA 1.055 62.346 61.300 -0.014 0.000 1.404 50 I CB -1.722 36.310 38.000 0.054 0.000 1.071 50 I HN 0.393 nan 8.210 nan 0.000 0.419 51 A N 0.825 123.619 122.820 -0.043 0.000 1.902 51 A HA -0.268 4.051 4.320 -0.001 0.000 0.217 51 A C 2.306 179.803 177.584 -0.144 0.000 1.181 51 A CA 1.483 53.488 52.037 -0.052 0.000 0.623 51 A CB -1.101 17.964 19.000 0.108 0.000 0.818 51 A HN 0.393 nan 8.150 nan 0.000 0.443 52 F N -0.035 119.707 119.950 -0.348 0.000 2.069 52 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 52 F C 1.994 177.461 175.800 -0.555 0.000 1.113 52 F CA 1.799 59.508 58.000 -0.485 0.000 1.214 52 F CB -0.559 38.057 39.000 -0.639 0.000 0.978 52 F HN 0.255 nan 8.300 nan 0.000 0.474 53 F N 0.412 120.007 119.950 -0.592 0.000 2.091 53 F HA -0.264 4.262 4.527 -0.001 0.000 0.299 53 F C 2.653 177.917 175.800 -0.893 0.000 1.103 53 F CA 0.769 58.236 58.000 -0.889 0.000 1.228 53 F CB -0.962 37.853 39.000 -0.307 0.000 0.984 53 F HN 0.154 nan 8.300 nan 0.000 0.477 54 A N 0.355 122.962 122.820 -0.354 0.000 1.873 54 A HA -0.102 4.218 4.320 -0.001 0.000 0.215 54 A C 2.154 179.380 177.584 -0.597 0.000 1.186 54 A CA 1.195 52.964 52.037 -0.448 0.000 0.616 54 A CB -0.967 17.990 19.000 -0.071 0.000 0.823 54 A HN 0.359 nan 8.150 nan 0.000 0.442 55 L N -1.007 119.936 121.223 -0.465 0.000 2.027 55 L HA -0.121 4.218 4.340 -0.001 0.000 0.206 55 L C 2.883 179.464 176.870 -0.482 0.000 1.074 55 L CA 1.546 56.157 54.840 -0.383 0.000 0.745 55 L CB -0.463 41.429 42.059 -0.279 0.000 0.898 55 L HN 0.461 nan 8.230 nan 0.000 0.433 56 S N -0.173 115.077 115.700 -0.751 0.000 2.423 56 S HA -0.094 4.376 4.470 -0.001 0.000 0.231 56 S C 1.931 176.261 174.600 -0.450 0.000 1.014 56 S CA 1.160 58.940 58.200 -0.700 0.000 0.965 56 S CB -0.271 62.129 63.200 -1.334 0.000 0.785 56 S HN 0.526 nan 8.310 nan 0.000 0.495 57 G N 1.229 109.606 108.800 -0.706 0.000 2.394 57 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.215 57 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.215 57 G C 1.364 176.000 174.900 -0.440 0.000 1.165 57 G CA 0.560 45.231 45.100 -0.716 0.000 0.784 57 G HN 0.505 nan 8.290 nan 0.000 0.535 58 L N 0.299 121.259 121.223 -0.439 0.000 2.093 58 L HA -0.020 4.319 4.340 -0.001 0.000 0.208 58 L C 2.516 179.347 176.870 -0.064 0.000 1.085 58 L CA 1.116 55.893 54.840 -0.106 0.000 0.755 58 L CB -0.248 41.760 42.059 -0.086 0.000 0.904 58 L HN 0.159 nan 8.230 nan 0.000 0.435 59 D N 0.145 120.470 120.400 -0.126 0.000 2.097 59 D HA -0.242 4.397 4.640 -0.001 0.000 0.195 59 D C 2.138 178.416 176.300 -0.037 0.000 0.989 59 D CA 1.327 55.280 54.000 -0.077 0.000 0.827 59 D CB 0.072 40.807 40.800 -0.109 0.000 0.966 59 D HN 0.010 nan 8.370 nan 0.000 0.456 60 M N -0.289 119.284 119.600 -0.046 0.000 2.267 60 M HA 0.016 4.495 4.480 -0.001 0.000 0.263 60 M C 1.504 177.826 176.300 0.035 0.000 1.063 60 M CA 1.122 56.411 55.300 -0.019 0.000 1.090 60 M CB -0.073 32.495 32.600 -0.053 0.000 1.392 60 M HN 0.086 nan 8.290 nan 0.000 0.422 61 L N -1.335 119.937 121.223 0.081 0.000 2.628 61 L HA 0.115 4.455 4.340 -0.001 0.000 0.229 61 L C 0.131 177.059 176.870 0.097 0.000 1.137 61 L CA -0.146 54.781 54.840 0.144 0.000 0.909 61 L CB -0.365 41.836 42.059 0.236 0.000 1.137 61 L HN 0.246 nan 8.230 nan 0.000 0.470 62 D N 0.551 120.982 120.400 0.053 0.000 2.705 62 D HA -0.197 4.443 4.640 -0.001 0.000 0.240 62 D C 0.161 176.485 176.300 0.039 0.000 1.137 62 D CA 0.705 54.726 54.000 0.036 0.000 0.677 62 D CB -0.713 40.111 40.800 0.039 0.000 1.049 62 D HN 0.209 nan 8.370 nan 0.000 0.427 63 S N -0.102 115.620 115.700 0.036 0.000 3.021 63 S HA 0.193 4.662 4.470 -0.001 0.000 0.252 63 S C 1.508 176.117 174.600 0.016 0.000 0.996 63 S CA -0.604 57.618 58.200 0.036 0.000 1.084 63 S CB 0.242 63.482 63.200 0.066 0.000 1.021 63 S HN 0.396 nan 8.310 nan 0.000 0.566 64 L N 2.167 123.388 121.223 -0.003 0.000 2.450 64 L HA -0.112 4.227 4.340 -0.001 0.000 0.224 64 L C 2.035 178.900 176.870 -0.009 0.000 1.149 64 L CA 1.125 55.954 54.840 -0.018 0.000 0.816 64 L CB -0.258 41.784 42.059 -0.029 0.000 0.932 64 L HN 0.490 nan 8.230 nan 0.000 0.449 65 D N -0.066 120.334 120.400 -0.000 0.000 2.348 65 D HA -0.124 4.516 4.640 -0.001 0.000 0.216 65 D C 1.725 178.024 176.300 -0.000 0.000 0.970 65 D CA 1.124 55.125 54.000 0.001 0.000 0.889 65 D CB -0.203 40.600 40.800 0.005 0.000 0.912 65 D HN 0.394 nan 8.370 nan 0.000 0.524 66 V N -0.733 119.182 119.914 0.001 0.000 3.630 66 V HA 0.116 4.235 4.120 -0.001 0.000 0.273 66 V C 0.759 176.846 176.094 -0.011 0.000 1.248 66 V CA 0.067 62.367 62.300 -0.001 0.000 1.170 66 V CB -0.952 30.876 31.823 0.008 0.000 0.899 66 V HN 0.172 nan 8.190 nan 0.000 0.457 67 V N -2.436 117.470 119.914 -0.014 0.000 3.040 67 V HA 0.602 4.721 4.120 -0.001 0.000 0.312 67 V C -0.321 175.765 176.094 -0.014 0.000 1.115 67 V CA -0.962 61.324 62.300 -0.023 0.000 0.998 67 V CB 1.911 33.713 31.823 -0.035 0.000 1.042 67 V HN 0.231 nan 8.190 nan 0.000 0.433 68 N N 2.028 120.720 118.700 -0.013 0.000 2.555 68 N HA 0.231 4.971 4.740 -0.001 0.000 0.244 68 N C 0.846 176.366 175.510 0.016 0.000 1.114 68 N CA -0.041 53.011 53.050 0.002 0.000 0.963 68 N CB 0.903 39.391 38.487 0.003 0.000 1.276 68 N HN 0.802 nan 8.380 nan 0.000 0.510 69 K N 1.412 121.822 120.400 0.018 0.000 2.113 69 K HA -0.166 4.153 4.320 -0.001 0.000 0.208 69 K C 0.776 177.411 176.600 0.059 0.000 1.047 69 K CA 1.346 57.651 56.287 0.029 0.000 0.928 69 K CB 0.274 32.788 32.500 0.023 0.000 0.716 69 K HN 0.502 nan 8.250 nan 0.000 0.446 70 D N 0.932 121.368 120.400 0.060 0.000 2.097 70 D HA -0.133 4.506 4.640 -0.001 0.000 0.197 70 D C 1.551 177.918 176.300 0.112 0.000 0.984 70 D CA 1.107 55.158 54.000 0.084 0.000 0.826 70 D CB -0.172 40.668 40.800 0.067 0.000 0.973 70 D HN 0.163 nan 8.370 nan 0.000 0.460 71 D N 0.805 121.259 120.400 0.091 0.000 2.084 71 D HA -0.095 4.545 4.640 -0.001 0.000 0.194 71 D C 2.358 178.763 176.300 0.175 0.000 0.990 71 D CA 0.499 54.566 54.000 0.113 0.000 0.826 71 D CB -0.304 40.529 40.800 0.054 0.000 0.971 71 D HN 0.275 nan 8.370 nan 0.000 0.453 72 I N 0.844 121.495 120.570 0.135 0.000 2.286 72 I HA -0.221 3.948 4.170 -0.001 0.000 0.248 72 I C 2.437 178.711 176.117 0.261 0.000 1.115 72 I CA 0.680 62.098 61.300 0.196 0.000 1.392 72 I CB -0.204 37.853 38.000 0.095 0.000 1.065 72 I HN -0.028 nan 8.210 nan 0.000 0.418 73 I N 0.511 121.192 120.570 0.185 0.000 2.286 73 I HA -0.247 3.922 4.170 -0.001 0.000 0.248 73 I C 2.524 178.807 176.117 0.276 0.000 1.115 73 I CA 1.207 62.615 61.300 0.181 0.000 1.392 73 I CB -0.393 37.721 38.000 0.189 0.000 1.065 73 I HN 0.258 nan 8.210 nan 0.000 0.418 74 E N -0.117 120.265 120.200 0.303 0.000 2.107 74 E HA -0.243 4.106 4.350 -0.001 0.000 0.191 74 E C 1.735 178.541 176.600 0.344 0.000 0.982 74 E CA 1.086 57.684 56.400 0.330 0.000 0.809 74 E CB -0.388 29.509 29.700 0.328 0.000 0.756 74 E HN 0.606 nan 8.360 nan 0.000 0.459 75 W N 1.896 123.327 121.300 0.218 0.000 2.355 75 W HA -0.131 4.529 4.660 -0.001 0.000 0.309 75 W C 1.980 178.561 176.519 0.103 0.000 1.206 75 W CA 1.406 58.881 57.345 0.216 0.000 1.284 75 W CB -0.467 29.091 29.460 0.163 0.000 1.145 75 W HN -0.072 nan 8.180 nan 0.000 0.502 76 I N -0.560 120.006 120.570 -0.008 0.000 2.163 76 I HA -0.373 3.797 4.170 -0.001 0.000 0.243 76 I C 2.126 178.136 176.117 -0.179 0.000 1.085 76 I CA 1.489 62.625 61.300 -0.273 0.000 1.347 76 I CB -0.894 36.998 38.000 -0.181 0.000 1.044 76 I HN -0.060 nan 8.210 nan 0.000 0.408 77 Y N 1.105 121.392 120.300 -0.021 0.000 2.403 77 Y HA -0.209 4.340 4.550 -0.001 0.000 0.291 77 Y C 2.926 178.675 175.900 -0.252 0.000 1.143 77 Y CA 1.338 59.405 58.100 -0.055 0.000 1.257 77 Y CB -0.610 37.827 38.460 -0.037 0.000 0.984 77 Y HN 0.275 nan 8.280 nan 0.000 0.550 78 S N -0.989 114.570 115.700 -0.235 0.000 2.515 78 S HA -0.062 4.408 4.470 -0.001 0.000 0.231 78 S C 1.525 175.889 174.600 -0.393 0.000 0.987 78 S CA 0.656 58.568 58.200 -0.480 0.000 0.936 78 S CB -0.634 62.047 63.200 -0.865 0.000 0.766 78 S HN 0.485 nan 8.310 nan 0.000 0.528 79 L N 0.484 121.489 121.223 -0.364 0.000 2.567 79 L HA 0.274 4.613 4.340 -0.001 0.000 0.225 79 L C 1.315 177.951 176.870 -0.390 0.000 1.119 79 L CA -0.022 54.625 54.840 -0.321 0.000 0.871 79 L CB -0.208 41.663 42.059 -0.314 0.000 1.036 79 L HN 0.404 nan 8.230 nan 0.000 0.459 80 Q N 1.373 120.814 119.800 -0.599 0.000 2.304 80 Q HA 0.183 4.522 4.340 -0.001 0.000 0.260 80 Q C -0.705 174.969 176.000 -0.544 0.000 0.965 80 Q CA -0.239 54.948 55.803 -1.026 0.000 0.898 80 Q CB 1.441 29.560 28.738 -1.031 0.000 1.196 80 Q HN -0.017 nan 8.270 nan 0.000 0.402 81 V N 6.956 126.588 119.914 -0.470 0.000 2.339 81 V HA 0.171 4.291 4.120 -0.001 0.000 0.261 81 V C 0.193 176.143 176.094 -0.240 0.000 1.058 81 V CA -0.161 61.973 62.300 -0.276 0.000 0.897 81 V CB 0.087 31.793 31.823 -0.196 0.000 1.052 81 V HN 0.723 nan 8.190 nan 0.000 0.480 82 L N 7.856 128.956 121.223 -0.205 0.000 2.399 82 L HA 0.476 4.816 4.340 -0.001 0.000 0.266 82 L C -1.810 174.990 176.870 -0.117 0.000 1.114 82 L CA -1.796 52.949 54.840 -0.159 0.000 0.804 82 L CB 1.300 43.270 42.059 -0.148 0.000 1.146 82 L HN 0.379 nan 8.230 nan 0.000 0.451 83 P HA 0.071 nan 4.420 nan 0.000 0.271 83 P C -0.516 176.742 177.300 -0.070 0.000 1.218 83 P CA -0.361 62.693 63.100 -0.077 0.000 0.780 83 P CB 0.653 32.312 31.700 -0.069 0.000 0.901 84 T N -2.057 112.461 114.554 -0.061 0.000 2.754 84 T HA 0.273 4.623 4.350 -0.001 0.000 0.286 84 T C 1.742 176.412 174.700 -0.049 0.000 0.997 84 T CA 0.277 62.345 62.100 -0.053 0.000 0.982 84 T CB -0.304 68.536 68.868 -0.047 0.000 1.027 84 T HN 0.451 nan 8.240 nan 0.000 0.529 85 E N 1.051 121.225 120.200 -0.044 0.000 2.086 85 E HA -0.242 4.107 4.350 -0.001 0.000 0.200 85 E C 1.544 178.121 176.600 -0.038 0.000 1.012 85 E CA 1.926 58.302 56.400 -0.040 0.000 0.812 85 E CB -1.407 28.272 29.700 -0.035 0.000 0.743 85 E HN 0.969 nan 8.360 nan 0.000 0.453 86 D N -0.547 119.831 120.400 -0.037 0.000 2.363 86 D HA -0.037 4.603 4.640 -0.001 0.000 0.226 86 D C 0.307 176.585 176.300 -0.037 0.000 1.020 86 D CA 0.324 54.303 54.000 -0.035 0.000 0.892 86 D CB -0.547 40.233 40.800 -0.033 0.000 0.900 86 D HN 0.500 nan 8.370 nan 0.000 0.531 87 R N 0.063 120.539 120.500 -0.041 0.000 3.301 87 R HA -0.168 4.171 4.340 -0.001 0.000 0.249 87 R C 0.460 176.735 176.300 -0.041 0.000 0.964 87 R CA 0.873 56.947 56.100 -0.043 0.000 0.653 87 R CB -2.691 27.584 30.300 -0.042 0.000 1.043 87 R HN 0.451 nan 8.270 nan 0.000 0.454 88 S N -0.404 115.271 115.700 -0.041 0.000 2.577 88 S HA 0.008 4.477 4.470 -0.001 0.000 0.219 88 S C 0.865 175.439 174.600 -0.044 0.000 0.962 88 S CA 0.038 58.214 58.200 -0.040 0.000 0.921 88 S CB 0.196 63.372 63.200 -0.039 0.000 0.789 88 S HN 0.542 nan 8.310 nan 0.000 0.497 89 N N 1.112 119.784 118.700 -0.047 0.000 2.351 89 N HA 0.226 4.965 4.740 -0.001 0.000 0.254 89 N C 0.780 176.260 175.510 -0.051 0.000 1.241 89 N CA -0.421 52.599 53.050 -0.050 0.000 0.883 89 N CB -0.505 37.950 38.487 -0.054 0.000 1.202 89 N HN 0.313 nan 8.380 nan 0.000 0.512 90 L N 0.197 121.392 121.223 -0.046 0.000 2.042 90 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 90 L C 0.790 177.636 176.870 -0.040 0.000 1.076 90 L CA 1.438 56.251 54.840 -0.045 0.000 0.749 90 L CB -0.253 41.782 42.059 -0.040 0.000 0.893 90 L HN 0.062 nan 8.230 nan 0.000 0.432 91 D N -0.013 120.365 120.400 -0.036 0.000 2.403 91 D HA -0.099 4.540 4.640 -0.001 0.000 0.227 91 D C 1.450 177.730 176.300 -0.033 0.000 0.995 91 D CA 0.805 54.787 54.000 -0.031 0.000 0.928 91 D CB 0.013 40.794 40.800 -0.030 0.000 0.887 91 D HN 0.344 nan 8.370 nan 0.000 0.529 92 R N -0.915 119.560 120.500 -0.041 0.000 2.572 92 R HA 0.232 4.571 4.340 -0.001 0.000 0.370 92 R C -0.127 176.141 176.300 -0.053 0.000 1.005 92 R CA -0.245 55.829 56.100 -0.043 0.000 1.146 92 R CB 0.409 30.681 30.300 -0.046 0.000 1.390 92 R HN 0.052 nan 8.270 nan 0.000 0.553 93 C N 0.694 119.960 119.300 -0.056 0.000 2.520 93 C HA 0.792 5.252 4.460 -0.001 0.000 0.376 93 C C 1.407 176.365 174.990 -0.055 0.000 1.268 93 C CA 0.315 59.286 59.018 -0.077 0.000 2.414 93 C CB 1.001 28.692 27.740 -0.081 0.000 2.521 93 C HN 0.788 nan 8.230 nan 0.000 0.618 94 G N 0.586 109.333 108.800 -0.088 0.000 2.384 94 G HA2 0.266 4.226 3.960 -0.001 0.000 0.150 94 G HA3 0.266 4.226 3.960 -0.001 0.000 0.150 94 G C -1.634 173.217 174.900 -0.082 0.000 1.269 94 G CA -0.489 44.629 45.100 0.030 0.000 1.094 94 G HN 0.429 nan 8.290 nan 0.000 0.467 95 F N 1.283 121.189 119.950 -0.074 0.000 2.577 95 F HA 0.765 5.291 4.527 -0.001 0.000 0.318 95 F C 0.802 176.558 175.800 -0.073 0.000 1.065 95 F CA -0.738 57.200 58.000 -0.103 0.000 0.929 95 F CB 2.146 41.059 39.000 -0.146 0.000 1.237 95 F HN 0.413 nan 8.300 nan 0.000 0.468 96 R N 0.143 120.673 120.500 0.049 0.000 2.532 96 R HA 0.490 4.829 4.340 -0.001 0.000 0.272 96 R C 0.985 177.307 176.300 0.037 0.000 1.032 96 R CA -0.342 55.784 56.100 0.044 0.000 1.089 96 R CB 0.668 30.955 30.300 -0.022 0.000 1.098 96 R HN 0.908 nan 8.270 nan 0.000 0.526 97 G N -0.107 108.733 108.800 0.068 0.000 2.511 97 G HA2 -0.092 3.867 3.960 -0.001 0.000 0.217 97 G HA3 -0.092 3.867 3.960 -0.001 0.000 0.217 97 G C 0.309 175.247 174.900 0.063 0.000 1.133 97 G CA 0.863 45.968 45.100 0.010 0.000 0.792 97 G HN 0.638 nan 8.290 nan 0.000 0.539 98 S N -1.872 113.915 115.700 0.145 0.000 2.714 98 S HA 0.356 4.826 4.470 -0.001 0.000 0.280 98 S C 0.254 174.963 174.600 0.181 0.000 1.200 98 S CA 0.482 58.801 58.200 0.197 0.000 0.900 98 S CB 0.722 64.095 63.200 0.289 0.000 1.235 98 S HN 0.514 nan 8.310 nan 0.000 0.512 99 S N 0.205 116.024 115.700 0.199 0.000 2.583 99 S HA 0.167 4.636 4.470 -0.001 0.000 0.239 99 S C 1.176 175.813 174.600 0.061 0.000 0.966 99 S CA 0.094 58.344 58.200 0.083 0.000 0.973 99 S CB -1.245 62.034 63.200 0.132 0.000 0.794 99 S HN 1.021 nan 8.310 nan 0.000 0.463 100 Y N 0.547 120.872 120.300 0.041 0.000 2.556 100 Y HA 0.137 4.687 4.550 -0.001 0.000 0.290 100 Y C 1.323 177.235 175.900 0.021 0.000 1.149 100 Y CA 0.116 58.239 58.100 0.038 0.000 1.329 100 Y CB -0.732 37.749 38.460 0.035 0.000 0.975 100 Y HN 0.330 nan 8.280 nan 0.000 0.561 101 L N 0.385 121.249 121.223 -0.597 0.000 2.492 101 L HA 0.190 4.530 4.340 -0.001 0.000 0.223 101 L C 1.845 178.624 176.870 -0.152 0.000 1.132 101 L CA 0.893 55.464 54.840 -0.448 0.000 0.850 101 L CB -0.547 41.130 42.059 -0.638 0.000 0.966 101 L HN 0.641 nan 8.230 nan 0.000 0.454 102 G N 0.805 109.555 108.800 -0.084 0.000 2.141 102 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.242 102 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.242 102 G C 0.286 175.195 174.900 0.016 0.000 0.982 102 G CA -0.245 44.858 45.100 0.004 0.000 0.662 102 G HN 0.278 nan 8.290 nan 0.000 0.527 103 I N 2.946 123.498 120.570 -0.030 0.000 2.556 103 I HA 0.189 4.359 4.170 -0.001 0.000 0.284 103 I C -0.727 175.401 176.117 0.020 0.000 1.114 103 I CA -1.546 59.749 61.300 -0.009 0.000 1.418 103 I CB 0.539 38.493 38.000 -0.076 0.000 1.394 103 I HN 0.031 nan 8.210 nan 0.000 0.552 104 P HA -0.085 nan 4.420 nan 0.000 0.265 104 P C -0.448 176.909 177.300 0.096 0.000 1.193 104 P CA -0.096 63.051 63.100 0.078 0.000 0.765 104 P CB 0.368 32.104 31.700 0.059 0.000 0.823 105 F N 3.476 123.430 119.950 0.007 0.000 2.612 105 F HA 0.019 4.545 4.527 -0.001 0.000 0.389 105 F C 0.611 176.412 175.800 0.002 0.000 1.055 105 F CA 0.975 58.982 58.000 0.013 0.000 1.232 105 F CB -0.017 39.006 39.000 0.038 0.000 1.044 105 F HN 0.371 nan 8.300 nan 0.000 0.560 106 N N 7.280 125.671 118.700 -0.515 0.000 2.793 106 N HA 0.240 4.980 4.740 -0.001 0.000 0.251 106 N C -2.929 172.312 175.510 -0.448 0.000 1.308 106 N CA -1.636 51.213 53.050 -0.334 0.000 0.781 106 N CB 1.174 39.560 38.487 -0.169 0.000 1.439 106 N HN 0.149 nan 8.380 nan 0.000 0.562 107 P HA 0.074 nan 4.420 nan 0.000 0.235 107 P C -0.666 176.536 177.300 -0.163 0.000 1.720 107 P CA 0.233 63.175 63.100 -0.263 0.000 1.003 107 P CB -0.595 31.049 31.700 -0.093 0.000 1.968 108 S N -0.919 114.676 115.700 -0.175 0.000 3.559 108 S HA -0.224 4.245 4.470 -0.001 0.000 0.369 108 S C 1.286 175.778 174.600 -0.180 0.000 0.987 108 S CA 1.583 59.679 58.200 -0.173 0.000 1.187 108 S CB -1.550 61.549 63.200 -0.168 0.000 0.914 108 S HN 0.767 nan 8.310 nan 0.000 0.480 109 K N 1.147 121.462 120.400 -0.141 0.000 2.218 109 K HA 0.270 4.590 4.320 -0.001 0.000 0.222 109 K C 0.603 177.148 176.600 -0.091 0.000 1.030 109 K CA 0.903 57.126 56.287 -0.107 0.000 0.946 109 K CB -0.514 31.942 32.500 -0.072 0.000 1.000 109 K HN 0.526 nan 8.250 nan 0.000 0.461 110 N N 1.548 120.204 118.700 -0.075 0.000 2.288 110 N HA 0.164 4.903 4.740 -0.001 0.000 0.237 110 N C -2.181 173.283 175.510 -0.076 0.000 1.311 110 N CA -1.083 51.929 53.050 -0.063 0.000 0.909 110 N CB -0.070 38.389 38.487 -0.048 0.000 1.167 110 N HN 0.358 nan 8.380 nan 0.000 0.476 111 P HA 0.107 nan 4.420 nan 0.000 0.286 111 P C 0.103 177.358 177.300 -0.075 0.000 1.293 111 P CA -0.342 62.716 63.100 -0.071 0.000 0.770 111 P CB 0.102 31.767 31.700 -0.058 0.000 1.206 112 G N -0.333 108.421 108.800 -0.077 0.000 2.406 112 G HA2 0.398 4.358 3.960 -0.001 0.000 0.251 112 G HA3 0.398 4.358 3.960 -0.001 0.000 0.251 112 G C -0.018 174.848 174.900 -0.056 0.000 1.271 112 G CA -0.232 44.822 45.100 -0.077 0.000 0.859 112 G HN 0.589 nan 8.290 nan 0.000 0.540 113 T N -0.014 114.512 114.554 -0.048 0.000 2.781 113 T HA 0.610 4.960 4.350 -0.001 0.000 0.305 113 T C 0.632 175.329 174.700 -0.004 0.000 1.001 113 T CA -0.081 62.004 62.100 -0.025 0.000 0.950 113 T CB 1.096 69.955 68.868 -0.016 0.000 0.955 113 T HN 1.085 nan 8.240 nan 0.000 0.471 114 A N 3.465 126.278 122.820 -0.011 0.000 2.603 114 A HA 0.250 4.569 4.320 -0.001 0.000 0.235 114 A C 0.340 177.951 177.584 0.045 0.000 1.035 114 A CA 0.299 52.334 52.037 -0.002 0.000 0.755 114 A CB -0.259 18.724 19.000 -0.028 0.000 0.954 114 A HN 1.062 nan 8.150 nan 0.000 0.511 115 H N 3.095 122.127 119.070 -0.063 0.000 3.099 115 H HA 0.308 4.863 4.556 -0.001 0.000 0.342 115 H C -2.429 172.849 175.328 -0.084 0.000 1.054 115 H CA -1.344 54.674 56.048 -0.049 0.000 1.328 115 H CB 1.793 31.531 29.762 -0.039 0.000 1.876 115 H HN 0.360 nan 8.280 nan 0.000 0.495 116 P HA -0.134 nan 4.420 nan 0.000 0.217 116 P C 0.086 177.142 177.300 -0.406 0.000 1.151 116 P CA 1.558 64.509 63.100 -0.249 0.000 0.849 116 P CB 0.093 31.610 31.700 -0.305 0.000 0.787 117 Y N -2.574 117.949 120.300 0.372 0.000 2.682 117 Y HA 0.276 4.826 4.550 -0.001 0.000 0.251 117 Y C 0.224 176.110 175.900 -0.022 0.000 1.172 117 Y CA -0.957 57.233 58.100 0.150 0.000 1.186 117 Y CB 0.006 38.553 38.460 0.146 0.000 1.216 117 Y HN -0.149 nan 8.280 nan 0.000 0.540 118 D N 1.439 121.837 120.400 -0.004 0.000 2.249 118 D HA 0.463 5.103 4.640 -0.001 0.000 0.246 118 D C -0.179 176.076 176.300 -0.074 0.000 1.114 118 D CA 0.164 54.064 54.000 -0.167 0.000 0.854 118 D CB 0.801 41.432 40.800 -0.282 0.000 1.132 118 D HN 0.157 nan 8.370 nan 0.000 0.461 119 S N 1.574 117.240 115.700 -0.057 0.000 2.611 119 S HA 0.746 5.216 4.470 -0.001 0.000 0.268 119 S C 0.095 174.686 174.600 -0.015 0.000 1.156 119 S CA -0.798 57.380 58.200 -0.037 0.000 0.817 119 S CB 0.821 64.014 63.200 -0.012 0.000 1.122 119 S HN 0.467 nan 8.310 nan 0.000 0.466 120 G N -0.012 108.780 108.800 -0.014 0.000 2.580 120 G HA2 0.515 4.474 3.960 -0.001 0.000 0.278 120 G HA3 0.515 4.474 3.960 -0.001 0.000 0.278 120 G C -0.858 174.082 174.900 0.066 0.000 1.212 120 G CA -0.304 44.813 45.100 0.028 0.000 0.939 120 G HN 0.876 nan 8.290 nan 0.000 0.513 121 H N 0.610 119.676 119.070 -0.007 0.000 2.744 121 H HA 0.231 4.787 4.556 -0.001 0.000 0.339 121 H C 1.041 176.327 175.328 -0.069 0.000 1.004 121 H CA -0.707 55.311 56.048 -0.050 0.000 1.257 121 H CB 1.812 31.561 29.762 -0.022 0.000 1.552 121 H HN 0.380 nan 8.280 nan 0.000 0.522 122 I N 4.011 124.434 120.570 -0.245 0.000 2.185 122 I HA -0.340 3.829 4.170 -0.001 0.000 0.246 122 I C 1.953 178.114 176.117 0.073 0.000 1.088 122 I CA 1.950 63.167 61.300 -0.138 0.000 1.347 122 I CB -0.062 37.747 38.000 -0.319 0.000 1.041 122 I HN 0.712 nan 8.210 nan 0.000 0.415 123 A N -0.164 122.824 122.820 0.281 0.000 2.066 123 A HA -0.144 4.175 4.320 -0.001 0.000 0.218 123 A C 2.111 179.789 177.584 0.156 0.000 1.157 123 A CA 1.182 53.422 52.037 0.337 0.000 0.670 123 A CB -0.284 18.977 19.000 0.434 0.000 0.804 123 A HN 0.431 nan 8.150 nan 0.000 0.453 124 M N -0.950 118.738 119.600 0.146 0.000 2.287 124 M HA -0.003 4.476 4.480 -0.001 0.000 0.266 124 M C 2.037 178.292 176.300 -0.075 0.000 1.079 124 M CA 1.534 56.825 55.300 -0.015 0.000 1.146 124 M CB -1.909 30.709 32.600 0.031 0.000 1.374 124 M HN 0.323 nan 8.290 nan 0.000 0.435 125 T N 0.527 115.100 114.554 0.031 0.000 2.746 125 T HA -0.173 4.177 4.350 -0.001 0.000 0.267 125 T C 1.702 176.292 174.700 -0.182 0.000 1.039 125 T CA 1.504 63.594 62.100 -0.017 0.000 1.142 125 T CB -0.472 68.453 68.868 0.096 0.000 0.866 125 T HN 0.352 nan 8.240 nan 0.000 0.444 126 Y N 2.996 123.174 120.300 -0.203 0.000 2.089 126 Y HA -0.214 4.335 4.550 -0.001 0.000 0.282 126 Y C 2.721 178.421 175.900 -0.334 0.000 1.139 126 Y CA 1.974 59.925 58.100 -0.249 0.000 1.123 126 Y CB -1.277 37.059 38.460 -0.207 0.000 0.980 126 Y HN 0.302 nan 8.280 nan 0.000 0.493 127 T N -2.003 112.007 114.554 -0.907 0.000 2.833 127 T HA -0.054 4.296 4.350 -0.001 0.000 0.269 127 T C 2.206 176.541 174.700 -0.608 0.000 1.054 127 T CA 1.142 62.625 62.100 -1.029 0.000 1.135 127 T CB -1.380 67.009 68.868 -0.798 0.000 0.869 127 T HN 0.447 nan 8.240 nan 0.000 0.466 128 G N 1.915 110.359 108.800 -0.593 0.000 2.453 128 G HA2 -0.044 3.916 3.960 -0.001 0.000 0.215 128 G HA3 -0.044 3.916 3.960 -0.001 0.000 0.215 128 G C 1.506 175.971 174.900 -0.725 0.000 1.201 128 G CA 0.739 45.394 45.100 -0.741 0.000 0.784 128 G HN 0.505 nan 8.290 nan 0.000 0.545 129 L N 0.588 121.387 121.223 -0.707 0.000 2.012 129 L HA -0.127 4.213 4.340 -0.001 0.000 0.210 129 L C 3.116 179.829 176.870 -0.261 0.000 1.073 129 L CA 1.405 55.993 54.840 -0.420 0.000 0.748 129 L CB -0.538 41.371 42.059 -0.249 0.000 0.891 129 L HN 0.356 nan 8.230 nan 0.000 0.431 130 S N -0.890 114.637 115.700 -0.288 0.000 2.370 130 S HA -0.236 4.233 4.470 -0.001 0.000 0.226 130 S C 2.177 176.722 174.600 -0.092 0.000 1.033 130 S CA 1.693 59.792 58.200 -0.168 0.000 1.011 130 S CB -0.334 62.670 63.200 -0.328 0.000 0.852 130 S HN 0.508 nan 8.310 nan 0.000 0.457 131 C N 1.019 120.237 119.300 -0.137 0.000 2.429 131 C HA 0.059 4.518 4.460 -0.001 0.000 0.277 131 C C 2.535 177.458 174.990 -0.112 0.000 1.262 131 C CA 0.617 59.576 59.018 -0.099 0.000 1.733 131 C CB -1.580 26.096 27.740 -0.106 0.000 2.010 131 C HN 0.591 nan 8.230 nan 0.000 0.483 132 L N 0.407 121.527 121.223 -0.171 0.000 2.012 132 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 132 L C 2.404 179.242 176.870 -0.052 0.000 1.073 132 L CA 1.711 56.471 54.840 -0.133 0.000 0.748 132 L CB -0.578 41.360 42.059 -0.201 0.000 0.891 132 L HN 0.360 nan 8.230 nan 0.000 0.431 133 I N -0.222 120.318 120.570 -0.050 0.000 2.179 133 I HA -0.328 3.841 4.170 -0.001 0.000 0.242 133 I C 2.442 178.541 176.117 -0.029 0.000 1.088 133 I CA 1.515 62.800 61.300 -0.025 0.000 1.357 133 I CB -0.274 37.711 38.000 -0.025 0.000 1.051 133 I HN 0.193 nan 8.210 nan 0.000 0.409 134 I N 0.562 121.108 120.570 -0.040 0.000 2.264 134 I HA -0.295 3.874 4.170 -0.001 0.000 0.248 134 I C 2.185 178.276 176.117 -0.043 0.000 1.111 134 I CA 1.518 62.788 61.300 -0.050 0.000 1.382 134 I CB -0.290 37.658 38.000 -0.087 0.000 1.060 134 I HN 0.230 nan 8.210 nan 0.000 0.418 135 L N 0.293 121.495 121.223 -0.036 0.000 2.610 135 L HA 0.082 4.422 4.340 -0.001 0.000 0.232 135 L C 1.658 178.532 176.870 0.006 0.000 1.149 135 L CA 0.729 55.560 54.840 -0.015 0.000 0.872 135 L CB -0.393 41.663 42.059 -0.004 0.000 0.992 135 L HN 0.549 nan 8.230 nan 0.000 0.447 136 G N -0.741 108.062 108.800 0.004 0.000 2.194 136 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.236 136 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.236 136 G C 0.240 175.164 174.900 0.041 0.000 0.987 136 G CA 0.083 45.192 45.100 0.016 0.000 0.635 136 G HN 0.386 nan 8.290 nan 0.000 0.520 137 D N 1.122 121.560 120.400 0.062 0.000 2.378 137 D HA 0.166 4.806 4.640 -0.001 0.000 0.238 137 D C 0.924 177.296 176.300 0.120 0.000 1.180 137 D CA 0.693 54.762 54.000 0.116 0.000 0.895 137 D CB 0.507 41.407 40.800 0.166 0.000 1.192 137 D HN 0.343 nan 8.370 nan 0.000 0.438 138 D N 1.826 122.325 120.400 0.165 0.000 2.369 138 D HA -0.039 4.600 4.640 -0.001 0.000 0.211 138 D C 1.171 177.667 176.300 0.327 0.000 1.077 138 D CA -0.269 53.850 54.000 0.199 0.000 0.842 138 D CB 0.214 41.124 40.800 0.183 0.000 0.947 138 D HN 0.248 nan 8.370 nan 0.000 0.509 139 L N 0.948 122.358 121.223 0.312 0.000 4.696 139 L HA -0.282 4.057 4.340 -0.001 0.000 0.425 139 L C 1.846 178.868 176.870 0.253 0.000 1.115 139 L CA 1.013 56.060 54.840 0.344 0.000 0.996 139 L CB -2.944 39.354 42.059 0.399 0.000 2.077 139 L HN 0.259 nan 8.230 nan 0.000 0.792 140 S N -1.352 114.464 115.700 0.193 0.000 2.419 140 S HA -0.118 4.351 4.470 -0.001 0.000 0.233 140 S C 1.691 176.287 174.600 -0.005 0.000 1.016 140 S CA 1.252 59.492 58.200 0.068 0.000 0.974 140 S CB -0.222 63.011 63.200 0.054 0.000 0.786 140 S HN 0.641 nan 8.310 nan 0.000 0.492 141 R N 0.676 121.156 120.500 -0.033 0.000 2.310 141 R HA 0.301 4.641 4.340 -0.001 0.000 0.202 141 R C -0.573 175.745 176.300 0.030 0.000 0.933 141 R CA -0.055 55.924 56.100 -0.201 0.000 1.054 141 R CB 0.151 29.973 30.300 -0.797 0.000 0.985 141 R HN 0.261 nan 8.270 nan 0.000 0.489 142 V N 1.746 121.775 119.914 0.193 0.000 2.406 142 V HA 0.015 4.135 4.120 -0.001 0.000 0.272 142 V C 0.210 176.333 176.094 0.049 0.000 1.043 142 V CA -0.630 61.805 62.300 0.224 0.000 0.915 142 V CB 1.419 33.400 31.823 0.263 0.000 0.988 142 V HN 0.098 nan 8.190 nan 0.000 0.466 143 D N 4.932 125.337 120.400 0.009 0.000 2.498 143 D HA 0.088 4.728 4.640 -0.001 0.000 0.229 143 D C 1.251 177.526 176.300 -0.042 0.000 1.188 143 D CA -0.020 53.952 54.000 -0.046 0.000 1.028 143 D CB 0.504 41.264 40.800 -0.067 0.000 1.087 143 D HN 0.523 nan 8.370 nan 0.000 0.510 144 K N 1.532 121.889 120.400 -0.071 0.000 2.044 144 K HA -0.182 4.137 4.320 -0.001 0.000 0.210 144 K C 1.523 178.076 176.600 -0.078 0.000 1.049 144 K CA 0.946 57.181 56.287 -0.087 0.000 0.927 144 K CB 0.248 32.640 32.500 -0.180 0.000 0.713 144 K HN 0.329 nan 8.250 nan 0.000 0.443 145 E N 0.466 120.615 120.200 -0.085 0.000 2.153 145 E HA -0.148 4.201 4.350 -0.001 0.000 0.194 145 E C 2.020 178.589 176.600 -0.052 0.000 0.988 145 E CA 1.123 57.482 56.400 -0.068 0.000 0.811 145 E CB -0.157 29.502 29.700 -0.069 0.000 0.746 145 E HN 0.350 nan 8.360 nan 0.000 0.466 146 A N 0.663 123.451 122.820 -0.053 0.000 1.873 146 A HA -0.162 4.157 4.320 -0.001 0.000 0.215 146 A C 2.632 180.195 177.584 -0.036 0.000 1.186 146 A CA 1.293 53.300 52.037 -0.049 0.000 0.616 146 A CB -0.867 18.096 19.000 -0.062 0.000 0.823 146 A HN 0.339 nan 8.150 nan 0.000 0.442 147 C N -0.566 118.721 119.300 -0.023 0.000 2.429 147 C HA -0.073 4.386 4.460 -0.001 0.000 0.277 147 C C 2.639 177.622 174.990 -0.011 0.000 1.262 147 C CA 1.052 60.071 59.018 0.002 0.000 1.733 147 C CB -1.527 26.238 27.740 0.041 0.000 2.010 147 C HN 0.618 nan 8.230 nan 0.000 0.483 148 L N 0.974 122.181 121.223 -0.027 0.000 2.093 148 L HA -0.130 4.209 4.340 -0.001 0.000 0.208 148 L C 2.869 179.735 176.870 -0.006 0.000 1.085 148 L CA 1.471 56.295 54.840 -0.026 0.000 0.755 148 L CB -0.790 41.244 42.059 -0.041 0.000 0.904 148 L HN 0.342 nan 8.230 nan 0.000 0.435 149 A N 0.476 123.287 122.820 -0.015 0.000 1.902 149 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 149 A C 2.424 180.005 177.584 -0.004 0.000 1.181 149 A CA 1.684 53.714 52.037 -0.011 0.000 0.623 149 A CB -1.206 17.780 19.000 -0.023 0.000 0.818 149 A HN 0.422 nan 8.150 nan 0.000 0.443 150 G N -0.413 108.382 108.800 -0.009 0.000 2.418 150 G HA2 -0.171 3.788 3.960 -0.001 0.000 0.217 150 G HA3 -0.171 3.788 3.960 -0.001 0.000 0.217 150 G C 1.588 176.499 174.900 0.018 0.000 1.158 150 G CA 0.926 46.022 45.100 -0.006 0.000 0.771 150 G HN 0.405 nan 8.290 nan 0.000 0.545 151 L N -0.221 121.021 121.223 0.031 0.000 1.989 151 L HA -0.085 4.254 4.340 -0.001 0.000 0.211 151 L C 3.229 180.204 176.870 0.175 0.000 1.071 151 L CA 1.351 56.241 54.840 0.084 0.000 0.749 151 L CB -0.300 41.782 42.059 0.038 0.000 0.890 151 L HN 0.199 nan 8.230 nan 0.000 0.431 152 R N -0.565 120.004 120.500 0.115 0.000 2.119 152 R HA -0.231 4.108 4.340 -0.001 0.000 0.246 152 R C 2.186 178.504 176.300 0.030 0.000 1.146 152 R CA 1.557 57.710 56.100 0.089 0.000 0.962 152 R CB -0.517 29.808 30.300 0.043 0.000 0.863 152 R HN 0.464 nan 8.270 nan 0.000 0.442 153 A N 0.737 123.568 122.820 0.019 0.000 2.070 153 A HA -0.108 4.211 4.320 -0.001 0.000 0.220 153 A C 2.020 179.591 177.584 -0.022 0.000 1.159 153 A CA 1.107 53.137 52.037 -0.012 0.000 0.656 153 A CB -0.341 18.651 19.000 -0.013 0.000 0.800 153 A HN 0.218 nan 8.150 nan 0.000 0.453 154 L N -1.028 120.209 121.223 0.024 0.000 2.418 154 L HA 0.022 4.361 4.340 -0.001 0.000 0.218 154 L C 1.428 178.226 176.870 -0.122 0.000 1.125 154 L CA 0.053 54.911 54.840 0.029 0.000 0.835 154 L CB -0.236 41.916 42.059 0.156 0.000 0.953 154 L HN 0.508 nan 8.230 nan 0.000 0.454 155 Q N 1.391 120.978 119.800 -0.355 0.000 2.304 155 Q HA 0.303 4.643 4.340 -0.001 0.000 0.260 155 Q C -0.535 175.206 176.000 -0.431 0.000 0.965 155 Q CA -0.102 55.188 55.803 -0.855 0.000 0.898 155 Q CB 0.898 29.021 28.738 -1.026 0.000 1.196 155 Q HN 0.237 nan 8.270 nan 0.000 0.402 156 L N 2.504 123.487 121.223 -0.400 0.000 2.448 156 L HA 0.311 4.650 4.340 -0.001 0.000 0.258 156 L C 1.845 178.608 176.870 -0.177 0.000 1.104 156 L CA 0.048 54.757 54.840 -0.218 0.000 0.800 156 L CB 0.317 42.279 42.059 -0.161 0.000 1.241 156 L HN 0.897 nan 8.230 nan 0.000 0.472 157 E N 0.839 120.978 120.200 -0.101 0.000 2.085 157 E HA -0.266 4.083 4.350 -0.001 0.000 0.194 157 E C 1.329 177.902 176.600 -0.044 0.000 0.994 157 E CA 1.727 58.089 56.400 -0.064 0.000 0.801 157 E CB -0.920 28.760 29.700 -0.033 0.000 0.743 157 E HN 0.892 nan 8.360 nan 0.000 0.453 158 D N -1.774 118.613 120.400 -0.023 0.000 2.378 158 D HA 0.211 4.851 4.640 -0.001 0.000 0.227 158 D C 1.500 177.837 176.300 0.062 0.000 1.012 158 D CA 1.279 55.312 54.000 0.054 0.000 0.905 158 D CB -0.087 40.798 40.800 0.142 0.000 0.895 158 D HN 0.938 nan 8.370 nan 0.000 0.532 159 G N -0.265 108.482 108.800 -0.088 0.000 2.234 159 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.235 159 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.235 159 G C 0.533 175.252 174.900 -0.302 0.000 0.997 159 G CA 0.412 45.441 45.100 -0.117 0.000 0.623 159 G HN 0.828 nan 8.290 nan 0.000 0.514 160 S N -0.140 115.225 115.700 -0.558 0.000 2.661 160 S HA 0.814 5.284 4.470 -0.001 0.000 0.265 160 S C -0.147 174.215 174.600 -0.396 0.000 1.225 160 S CA -0.314 57.488 58.200 -0.663 0.000 0.986 160 S CB 1.247 63.702 63.200 -1.241 0.000 1.008 160 S HN 0.543 nan 8.310 nan 0.000 0.565 161 F N -1.281 118.585 119.950 -0.141 0.000 2.593 161 F HA 0.603 5.130 4.527 -0.001 0.000 0.320 161 F C 0.372 176.233 175.800 0.101 0.000 1.060 161 F CA -1.046 56.947 58.000 -0.011 0.000 0.940 161 F CB 1.449 40.465 39.000 0.027 0.000 1.268 161 F HN 0.664 nan 8.300 nan 0.000 0.475 162 C N 0.417 119.824 119.300 0.178 0.000 2.345 162 C HA 0.702 5.161 4.460 -0.001 0.000 0.370 162 C C 1.452 176.255 174.990 -0.311 0.000 1.209 162 C CA -0.051 58.995 59.018 0.046 0.000 2.133 162 C CB 1.364 29.093 27.740 -0.017 0.000 2.293 162 C HN 0.972 nan 8.230 nan 0.000 0.544 163 A N 0.356 122.793 122.820 -0.639 0.000 1.997 163 A HA 0.386 4.705 4.320 -0.001 0.000 0.212 163 A C 0.580 177.757 177.584 -0.678 0.000 1.178 163 A CA 1.144 52.509 52.037 -1.120 0.000 0.698 163 A CB -0.164 17.946 19.000 -1.483 0.000 0.842 163 A HN 1.280 nan 8.150 nan 0.000 0.458 164 V N -4.779 114.921 119.914 -0.357 0.000 2.925 164 V HA 0.504 4.623 4.120 -0.001 0.000 0.311 164 V C -2.335 173.707 176.094 -0.086 0.000 1.104 164 V CA -1.618 60.576 62.300 -0.177 0.000 0.954 164 V CB 1.854 33.630 31.823 -0.079 0.000 1.022 164 V HN 0.070 nan 8.190 nan 0.000 0.427 165 P HA -0.132 nan 4.420 nan 0.000 0.219 165 P C 0.955 178.248 177.300 -0.011 0.000 1.146 165 P CA 1.459 64.540 63.100 -0.031 0.000 0.808 165 P CB 0.413 32.096 31.700 -0.027 0.000 0.779 166 E N -0.238 119.968 120.200 0.010 0.000 2.409 166 E HA 0.210 4.559 4.350 -0.001 0.000 0.198 166 E C 1.097 177.717 176.600 0.033 0.000 1.024 166 E CA 0.902 57.324 56.400 0.037 0.000 0.861 166 E CB -0.669 29.082 29.700 0.085 0.000 0.788 166 E HN 0.381 nan 8.360 nan 0.000 0.521 167 G N -0.495 108.313 108.800 0.013 0.000 2.674 167 G HA2 0.193 4.152 3.960 -0.001 0.000 0.686 167 G HA3 0.193 4.152 3.960 -0.001 0.000 0.686 167 G C -0.244 174.674 174.900 0.029 0.000 1.195 167 G CA -0.465 44.646 45.100 0.018 0.000 0.776 167 G HN 0.606 nan 8.290 nan 0.000 0.654 168 S N -0.478 115.247 115.700 0.041 0.000 2.671 168 S HA 0.747 5.216 4.470 -0.001 0.000 0.270 168 S C -0.466 174.202 174.600 0.114 0.000 1.166 168 S CA 0.109 58.356 58.200 0.077 0.000 0.868 168 S CB 1.329 64.566 63.200 0.062 0.000 1.190 168 S HN 2.068 nan 8.310 nan 0.000 0.494 169 E N 1.536 121.838 120.200 0.170 0.000 2.392 169 E HA 0.320 4.669 4.350 -0.001 0.000 0.259 169 E C -0.877 175.874 176.600 0.253 0.000 1.108 169 E CA -0.417 56.086 56.400 0.171 0.000 0.916 169 E CB 0.104 29.895 29.700 0.152 0.000 0.989 169 E HN 0.732 nan 8.360 nan 0.000 0.432 170 N N 0.926 119.725 118.700 0.166 0.000 2.295 170 N HA 0.396 5.135 4.740 -0.001 0.000 0.293 170 N C -1.403 174.142 175.510 0.060 0.000 1.040 170 N CA -0.553 52.602 53.050 0.175 0.000 0.840 170 N CB 2.051 40.587 38.487 0.083 0.000 1.468 170 N HN 0.636 nan 8.380 nan 0.000 0.478 171 D N -0.275 120.116 120.400 -0.016 0.000 2.792 171 D HA 0.133 4.772 4.640 -0.001 0.000 0.335 171 D C 0.679 176.965 176.300 -0.024 0.000 1.353 171 D CA -0.696 53.294 54.000 -0.016 0.000 0.839 171 D CB 0.553 41.300 40.800 -0.088 0.000 1.396 171 D HN 0.194 nan 8.370 nan 0.000 0.479 172 M N 0.163 119.831 119.600 0.114 0.000 2.144 172 M HA -0.032 4.447 4.480 -0.001 0.000 0.260 172 M C 1.824 178.139 176.300 0.025 0.000 1.067 172 M CA 1.867 57.250 55.300 0.139 0.000 1.095 172 M CB -0.393 32.273 32.600 0.109 0.000 1.365 172 M HN 0.480 nan 8.290 nan 0.000 0.406 173 R N -1.312 119.101 120.500 -0.144 0.000 2.096 173 R HA -0.181 4.159 4.340 -0.001 0.000 0.240 173 R C 2.097 178.425 176.300 0.046 0.000 1.139 173 R CA 2.109 58.127 56.100 -0.136 0.000 0.952 173 R CB -0.763 29.307 30.300 -0.384 0.000 0.854 173 R HN 0.441 nan 8.270 nan 0.000 0.436 174 F N -0.335 119.663 119.950 0.081 0.000 2.456 174 F HA -0.093 4.434 4.527 -0.001 0.000 0.298 174 F C 2.246 177.987 175.800 -0.099 0.000 1.104 174 F CA -0.096 57.912 58.000 0.014 0.000 1.435 174 F CB 0.011 39.044 39.000 0.054 0.000 1.078 174 F HN -0.161 nan 8.300 nan 0.000 0.546 175 V N -0.440 119.565 119.914 0.153 0.000 2.427 175 V HA -0.318 3.801 4.120 -0.001 0.000 0.248 175 V C 2.014 178.104 176.094 -0.007 0.000 1.051 175 V CA 1.720 64.066 62.300 0.076 0.000 1.048 175 V CB -0.751 31.197 31.823 0.208 0.000 0.666 175 V HN 0.384 nan 8.190 nan 0.000 0.456 176 Y N 0.194 120.462 120.300 -0.054 0.000 2.200 176 Y HA -0.247 4.302 4.550 -0.001 0.000 0.290 176 Y C 2.522 178.291 175.900 -0.220 0.000 1.137 176 Y CA 1.572 59.614 58.100 -0.098 0.000 1.163 176 Y CB -0.708 37.727 38.460 -0.042 0.000 0.988 176 Y HN 0.232 nan 8.280 nan 0.000 0.518 177 C N 0.336 119.459 119.300 -0.295 0.000 2.432 177 C HA -0.134 4.325 4.460 -0.001 0.000 0.277 177 C C 3.082 177.790 174.990 -0.470 0.000 1.249 177 C CA 1.286 60.021 59.018 -0.472 0.000 1.725 177 C CB -1.732 25.954 27.740 -0.091 0.000 2.028 177 C HN 0.737 nan 8.230 nan 0.000 0.477 178 A N 0.311 122.831 122.820 -0.501 0.000 1.883 178 A HA -0.179 4.140 4.320 -0.001 0.000 0.217 178 A C 2.265 179.595 177.584 -0.423 0.000 1.186 178 A CA 2.407 54.069 52.037 -0.627 0.000 0.624 178 A CB -0.883 17.271 19.000 -1.410 0.000 0.822 178 A HN 0.561 nan 8.150 nan 0.000 0.444 179 S N -0.919 114.597 115.700 -0.308 0.000 2.359 179 S HA -0.215 4.254 4.470 -0.001 0.000 0.224 179 S C 1.957 176.389 174.600 -0.280 0.000 1.035 179 S CA 1.493 59.632 58.200 -0.101 0.000 1.018 179 S CB -0.739 62.504 63.200 0.071 0.000 0.876 179 S HN 0.717 nan 8.310 nan 0.000 0.448 180 C N 1.220 120.238 119.300 -0.470 0.000 2.425 180 C HA 0.012 4.472 4.460 -0.001 0.000 0.277 180 C C 2.434 177.309 174.990 -0.192 0.000 1.280 180 C CA 0.256 59.042 59.018 -0.386 0.000 1.744 180 C CB -1.381 25.928 27.740 -0.718 0.000 1.989 180 C HN 0.546 nan 8.230 nan 0.000 0.491 181 I N 0.003 120.425 120.570 -0.248 0.000 2.142 181 I HA -0.236 3.934 4.170 -0.001 0.000 0.240 181 I C 2.588 178.543 176.117 -0.271 0.000 1.078 181 I CA 1.492 62.687 61.300 -0.176 0.000 1.343 181 I CB -0.562 37.335 38.000 -0.171 0.000 1.046 181 I HN 0.348 nan 8.210 nan 0.000 0.405 182 C N -0.200 118.804 119.300 -0.493 0.000 2.413 182 C HA -0.235 4.225 4.460 -0.001 0.000 0.277 182 C C 2.797 177.242 174.990 -0.909 0.000 1.265 182 C CA 0.764 59.281 59.018 -0.834 0.000 1.752 182 C CB -1.073 25.829 27.740 -1.396 0.000 1.998 182 C HN 0.508 nan 8.230 nan 0.000 0.489 183 Y N 1.024 120.848 120.300 -0.794 0.000 2.163 183 Y HA -0.177 4.373 4.550 -0.001 0.000 0.288 183 Y C 2.495 178.370 175.900 -0.042 0.000 1.136 183 Y CA 1.774 59.696 58.100 -0.298 0.000 1.147 183 Y CB -0.372 38.065 38.460 -0.039 0.000 0.987 183 Y HN 0.236 nan 8.280 nan 0.000 0.509 184 M N -0.590 119.088 119.600 0.130 0.000 2.132 184 M HA -0.195 4.285 4.480 -0.001 0.000 0.263 184 M C 1.763 178.211 176.300 0.247 0.000 1.065 184 M CA 1.490 56.917 55.300 0.211 0.000 1.122 184 M CB -0.348 32.342 32.600 0.150 0.000 1.365 184 M HN 0.240 nan 8.290 nan 0.000 0.411 185 L N 0.241 121.499 121.223 0.060 0.000 2.599 185 L HA 0.001 4.340 4.340 -0.001 0.000 0.230 185 L C 0.424 177.275 176.870 -0.031 0.000 1.141 185 L CA -0.174 54.715 54.840 0.081 0.000 0.877 185 L CB -0.965 41.060 42.059 -0.058 0.000 1.009 185 L HN 0.448 nan 8.230 nan 0.000 0.447 186 N N 2.187 120.743 118.700 -0.240 0.000 2.699 186 N HA -0.271 4.469 4.740 -0.001 0.000 0.256 186 N C -0.532 174.833 175.510 -0.241 0.000 0.993 186 N CA 0.475 53.263 53.050 -0.438 0.000 0.759 186 N CB -0.905 37.044 38.487 -0.898 0.000 0.906 186 N HN 0.492 nan 8.380 nan 0.000 0.541 187 N N 0.053 118.569 118.700 -0.307 0.000 2.648 187 N HA 0.148 4.887 4.740 -0.001 0.000 0.272 187 N C -0.834 174.520 175.510 -0.260 0.000 1.118 187 N CA -0.526 52.426 53.050 -0.164 0.000 0.973 187 N CB 0.003 38.416 38.487 -0.123 0.000 1.565 187 N HN 0.267 nan 8.380 nan 0.000 0.542 188 W N 2.055 123.351 121.300 -0.007 0.000 3.400 188 W HA 0.164 4.823 4.660 -0.001 0.000 0.347 188 W C 1.844 178.375 176.519 0.021 0.000 1.218 188 W CA -0.123 57.231 57.345 0.014 0.000 1.837 188 W CB 0.112 29.587 29.460 0.024 0.000 1.067 188 W HN 0.652 nan 8.180 nan 0.000 0.701 189 S N -1.336 114.440 115.700 0.126 0.000 2.515 189 S HA -0.017 4.453 4.470 -0.001 0.000 0.231 189 S C 1.972 176.619 174.600 0.079 0.000 0.987 189 S CA 0.887 59.143 58.200 0.093 0.000 0.936 189 S CB -0.458 62.767 63.200 0.043 0.000 0.766 189 S HN 0.275 nan 8.310 nan 0.000 0.528 190 G N 1.413 110.247 108.800 0.055 0.000 2.679 190 G HA2 0.287 4.246 3.960 -0.001 0.000 0.212 190 G HA3 0.287 4.246 3.960 -0.001 0.000 0.212 190 G C 0.373 175.371 174.900 0.164 0.000 1.137 190 G CA 0.619 45.752 45.100 0.055 0.000 0.787 190 G HN 0.755 nan 8.290 nan 0.000 0.534 191 M N -2.323 117.410 119.600 0.222 0.000 2.644 191 M HA 0.476 4.955 4.480 -0.001 0.000 0.273 191 M C -2.175 174.260 176.300 0.226 0.000 1.253 191 M CA -1.046 54.444 55.300 0.317 0.000 0.852 191 M CB 2.133 35.035 32.600 0.502 0.000 1.708 191 M HN -0.176 nan 8.290 nan 0.000 0.471 192 D N 2.212 122.711 120.400 0.164 0.000 2.468 192 D HA 0.254 4.894 4.640 -0.001 0.000 0.218 192 D C 0.577 176.947 176.300 0.117 0.000 1.155 192 D CA -0.151 53.907 54.000 0.096 0.000 0.924 192 D CB 0.940 41.758 40.800 0.030 0.000 1.029 192 D HN 0.861 nan 8.370 nan 0.000 0.515 193 M N 2.867 122.542 119.600 0.125 0.000 2.106 193 M HA -0.261 4.218 4.480 -0.001 0.000 0.259 193 M C 2.055 178.377 176.300 0.038 0.000 1.068 193 M CA 1.498 56.850 55.300 0.088 0.000 1.100 193 M CB 0.163 32.765 32.600 0.004 0.000 1.351 193 M HN 0.210 nan 8.290 nan 0.000 0.404 194 K N 0.465 120.876 120.400 0.019 0.000 2.032 194 K HA -0.181 4.138 4.320 -0.001 0.000 0.209 194 K C 1.759 178.369 176.600 0.017 0.000 1.048 194 K CA 1.997 58.285 56.287 0.001 0.000 0.927 194 K CB -0.434 32.064 32.500 -0.004 0.000 0.712 194 K HN 0.591 nan 8.250 nan 0.000 0.441 195 K N -0.538 119.879 120.400 0.029 0.000 2.148 195 K HA 0.063 4.382 4.320 -0.001 0.000 0.204 195 K C 2.393 179.040 176.600 0.079 0.000 1.050 195 K CA 1.057 57.364 56.287 0.035 0.000 0.942 195 K CB -0.300 32.201 32.500 0.002 0.000 0.724 195 K HN 0.376 nan 8.250 nan 0.000 0.446 196 A N 1.586 124.471 122.820 0.108 0.000 1.898 196 A HA -0.132 4.188 4.320 -0.001 0.000 0.216 196 A C 2.084 179.766 177.584 0.163 0.000 1.181 196 A CA 1.175 53.323 52.037 0.185 0.000 0.620 196 A CB -0.535 18.623 19.000 0.263 0.000 0.819 196 A HN 0.153 nan 8.150 nan 0.000 0.442 197 I N -0.555 120.061 120.570 0.076 0.000 2.208 197 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 197 I C 2.842 178.958 176.117 -0.002 0.000 1.097 197 I CA 1.530 62.831 61.300 0.002 0.000 1.363 197 I CB -0.268 37.695 38.000 -0.062 0.000 1.051 197 I HN 0.432 nan 8.210 nan 0.000 0.413 198 S N 0.153 115.869 115.700 0.027 0.000 2.370 198 S HA -0.279 4.191 4.470 -0.001 0.000 0.226 198 S C 2.175 176.807 174.600 0.054 0.000 1.033 198 S CA 1.440 59.653 58.200 0.021 0.000 1.011 198 S CB -0.453 62.767 63.200 0.033 0.000 0.852 198 S HN 0.495 nan 8.310 nan 0.000 0.457 199 Y N 1.779 122.080 120.300 0.002 0.000 2.181 199 Y HA -0.054 4.496 4.550 -0.001 0.000 0.288 199 Y C 1.936 177.849 175.900 0.021 0.000 1.146 199 Y CA 1.823 59.934 58.100 0.017 0.000 1.164 199 Y CB -0.380 38.104 38.460 0.040 0.000 0.982 199 Y HN 0.304 nan 8.280 nan 0.000 0.515 200 I N -0.260 120.376 120.570 0.110 0.000 2.226 200 I HA -0.327 3.842 4.170 -0.001 0.000 0.245 200 I C 2.547 178.664 176.117 0.000 0.000 1.100 200 I CA 1.421 62.750 61.300 0.048 0.000 1.374 200 I CB -0.439 37.612 38.000 0.084 0.000 1.057 200 I HN 0.174 nan 8.210 nan 0.000 0.413 201 R N 0.657 121.134 120.500 -0.039 0.000 2.073 201 R HA -0.100 4.239 4.340 -0.001 0.000 0.234 201 R C 2.318 178.614 176.300 -0.007 0.000 1.134 201 R CA 1.213 57.314 56.100 0.001 0.000 0.952 201 R CB -0.258 29.995 30.300 -0.078 0.000 0.850 201 R HN 0.323 nan 8.270 nan 0.000 0.433 202 R N 0.432 120.878 120.500 -0.090 0.000 2.328 202 R HA -0.042 4.297 4.340 -0.001 0.000 0.207 202 R C 1.954 178.143 176.300 -0.183 0.000 1.056 202 R CA 1.229 57.256 56.100 -0.122 0.000 1.016 202 R CB 0.026 30.247 30.300 -0.132 0.000 0.872 202 R HN 0.234 nan 8.270 nan 0.000 0.471 203 S N -0.395 115.168 115.700 -0.229 0.000 2.548 203 S HA 0.031 4.500 4.470 -0.001 0.000 0.215 203 S C 0.840 175.337 174.600 -0.171 0.000 0.976 203 S CA -0.365 57.688 58.200 -0.244 0.000 0.908 203 S CB 0.034 63.054 63.200 -0.300 0.000 0.781 203 S HN 0.186 nan 8.310 nan 0.000 0.519 204 M N 3.256 122.787 119.600 -0.116 0.000 2.268 204 M HA 0.263 4.743 4.480 -0.001 0.000 0.349 204 M C 0.336 176.541 176.300 -0.159 0.000 1.485 204 M CA -0.019 55.190 55.300 -0.152 0.000 1.094 204 M CB 0.765 33.316 32.600 -0.082 0.000 1.843 204 M HN 0.315 nan 8.290 nan 0.000 0.460 205 S N 3.764 119.314 115.700 -0.249 0.000 2.655 205 S HA 0.171 4.641 4.470 -0.001 0.000 0.265 205 S C 0.753 175.218 174.600 -0.225 0.000 1.240 205 S CA -0.366 57.690 58.200 -0.240 0.000 0.986 205 S CB 0.478 63.442 63.200 -0.394 0.000 0.985 205 S HN 0.763 nan 8.310 nan 0.000 0.562 206 Y N 0.619 120.879 120.300 -0.066 0.000 2.421 206 Y HA 0.084 4.633 4.550 -0.001 0.000 0.292 206 Y C 1.458 177.345 175.900 -0.022 0.000 1.136 206 Y CA 1.193 59.271 58.100 -0.037 0.000 1.255 206 Y CB -0.725 37.724 38.460 -0.019 0.000 0.991 206 Y HN 0.641 nan 8.280 nan 0.000 0.552 207 D N -1.077 118.835 120.400 -0.814 0.000 2.328 207 D HA -0.044 4.595 4.640 -0.001 0.000 0.226 207 D C 0.183 176.372 176.300 -0.186 0.000 1.066 207 D CA 0.421 54.188 54.000 -0.389 0.000 0.861 207 D CB -0.637 39.935 40.800 -0.381 0.000 0.912 207 D HN 0.430 nan 8.370 nan 0.000 0.521 208 N N -1.128 117.395 118.700 -0.295 0.000 2.965 208 N HA -0.098 4.642 4.740 -0.001 0.000 0.232 208 N C 0.688 175.880 175.510 -0.529 0.000 0.913 208 N CA 1.198 54.075 53.050 -0.289 0.000 0.981 208 N CB -1.551 36.870 38.487 -0.109 0.000 1.077 208 N HN 0.496 nan 8.380 nan 0.000 0.589 209 G N -0.093 108.090 108.800 -1.028 0.000 2.557 209 G HA2 0.613 4.573 3.960 -0.001 0.000 0.292 209 G HA3 0.613 4.573 3.960 -0.001 0.000 0.292 209 G C -0.312 174.072 174.900 -0.860 0.000 1.237 209 G CA -0.360 43.822 45.100 -1.530 0.000 0.978 209 G HN 0.032 nan 8.290 nan 0.000 0.498 210 L N 0.205 120.997 121.223 -0.719 0.000 2.317 210 L HA 0.703 5.043 4.340 -0.001 0.000 0.281 210 L C 0.758 177.436 176.870 -0.321 0.000 1.024 210 L CA -0.561 54.043 54.840 -0.393 0.000 0.810 210 L CB 1.229 43.142 42.059 -0.243 0.000 1.240 210 L HN 0.717 nan 8.230 nan 0.000 0.427 211 A N 2.018 124.702 122.820 -0.226 0.000 2.352 211 A HA 0.512 4.831 4.320 -0.001 0.000 0.299 211 A C 0.744 178.269 177.584 -0.099 0.000 1.160 211 A CA -0.319 51.630 52.037 -0.147 0.000 0.933 211 A CB 0.638 19.561 19.000 -0.129 0.000 1.387 211 A HN 0.685 nan 8.150 nan 0.000 0.487 212 Q N -0.680 119.080 119.800 -0.067 0.000 2.224 212 Q HA 0.100 4.440 4.340 -0.001 0.000 0.203 212 Q C 0.728 176.752 176.000 0.040 0.000 0.970 212 Q CA 1.370 57.157 55.803 -0.027 0.000 0.865 212 Q CB 0.035 28.744 28.738 -0.048 0.000 0.922 212 Q HN 0.906 nan 8.270 nan 0.000 0.445 213 G N -1.400 107.373 108.800 -0.045 0.000 2.576 213 G HA2 0.502 4.462 3.960 -0.001 0.000 0.290 213 G HA3 0.502 4.462 3.960 -0.001 0.000 0.290 213 G C -1.542 173.259 174.900 -0.164 0.000 1.442 213 G CA -0.397 44.633 45.100 -0.117 0.000 0.792 213 G HN 0.138 nan 8.290 nan 0.000 0.491 214 A N -0.792 121.901 122.820 -0.212 0.000 2.587 214 A HA 0.507 4.827 4.320 -0.001 0.000 0.235 214 A C 1.817 179.366 177.584 -0.057 0.000 1.044 214 A CA 1.884 53.841 52.037 -0.133 0.000 0.754 214 A CB -0.383 18.552 19.000 -0.109 0.000 0.968 214 A HN 2.862 nan 8.150 nan 0.000 0.509 215 G N 0.791 109.568 108.800 -0.037 0.000 2.304 215 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.252 215 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.252 215 G C 0.201 175.109 174.900 0.013 0.000 1.014 215 G CA 0.484 45.586 45.100 0.003 0.000 0.619 215 G HN 0.793 nan 8.290 nan 0.000 0.525 216 L N 1.194 122.409 121.223 -0.012 0.000 2.475 216 L HA 0.478 4.818 4.340 -0.001 0.000 0.253 216 L C 1.058 177.922 176.870 -0.011 0.000 1.198 216 L CA -0.594 54.243 54.840 -0.004 0.000 0.814 216 L CB 0.582 42.631 42.059 -0.016 0.000 1.134 216 L HN 0.466 nan 8.230 nan 0.000 0.478 217 E N 0.305 120.511 120.200 0.009 0.000 2.366 217 E HA 0.112 4.462 4.350 -0.001 0.000 0.266 217 E C -0.348 176.235 176.600 -0.027 0.000 1.015 217 E CA -0.410 55.997 56.400 0.013 0.000 0.906 217 E CB 0.663 30.397 29.700 0.057 0.000 0.979 217 E HN 0.632 nan 8.360 nan 0.000 0.443 218 S N 4.494 120.124 115.700 -0.117 0.000 2.568 218 S HA 0.056 4.525 4.470 -0.001 0.000 0.282 218 S C -0.189 174.391 174.600 -0.033 0.000 1.338 218 S CA -0.449 57.598 58.200 -0.256 0.000 1.045 218 S CB 0.874 63.678 63.200 -0.660 0.000 0.873 218 S HN 0.657 nan 8.310 nan 0.000 0.516 219 H N 0.494 119.457 119.070 -0.178 0.000 2.930 219 H HA 0.364 4.920 4.556 -0.001 0.000 0.371 219 H C 1.171 176.545 175.328 0.076 0.000 1.169 219 H CA -0.031 56.031 56.048 0.023 0.000 1.157 219 H CB 1.674 31.413 29.762 -0.038 0.000 1.789 219 H HN 0.735 nan 8.280 nan 0.000 0.547 220 G N 1.764 110.514 108.800 -0.084 0.000 2.442 220 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.219 220 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.219 220 G C 1.454 176.459 174.900 0.174 0.000 1.141 220 G CA 0.874 46.041 45.100 0.113 0.000 0.763 220 G HN 0.652 nan 8.290 nan 0.000 0.554 221 G N 0.897 109.848 108.800 0.253 0.000 2.404 221 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 221 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 221 G C 2.196 177.031 174.900 -0.109 0.000 1.174 221 G CA 1.721 46.714 45.100 -0.178 0.000 0.780 221 G HN 0.598 nan 8.290 nan 0.000 0.537 222 S N 0.104 115.798 115.700 -0.010 0.000 2.428 222 S HA -0.071 4.399 4.470 -0.001 0.000 0.230 222 S C 2.212 176.784 174.600 -0.046 0.000 1.014 222 S CA 1.681 59.848 58.200 -0.054 0.000 0.957 222 S CB -0.508 62.654 63.200 -0.062 0.000 0.784 222 S HN 0.271 nan 8.310 nan 0.000 0.499 223 T N 2.108 116.639 114.554 -0.038 0.000 2.777 223 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 223 T C 1.274 175.971 174.700 -0.005 0.000 1.040 223 T CA 1.312 63.369 62.100 -0.072 0.000 1.141 223 T CB -0.497 68.312 68.868 -0.098 0.000 0.868 223 T HN 0.495 nan 8.240 nan 0.000 0.444 224 F N 1.484 121.406 119.950 -0.046 0.000 2.102 224 F HA -0.154 4.373 4.527 -0.001 0.000 0.298 224 F C 2.414 178.155 175.800 -0.098 0.000 1.105 224 F CA 0.705 58.679 58.000 -0.044 0.000 1.239 224 F CB -0.882 38.145 39.000 0.045 0.000 0.991 224 F HN 0.148 nan 8.300 nan 0.000 0.474 225 C N 1.014 120.169 119.300 -0.242 0.000 2.413 225 C HA -0.121 4.339 4.460 -0.001 0.000 0.276 225 C C 3.102 177.997 174.990 -0.158 0.000 1.248 225 C CA 1.330 60.163 59.018 -0.307 0.000 1.742 225 C CB -1.968 25.731 27.740 -0.069 0.000 2.017 225 C HN 0.750 nan 8.230 nan 0.000 0.481 226 G N 0.502 109.254 108.800 -0.080 0.000 2.414 226 G HA2 -0.103 3.857 3.960 -0.001 0.000 0.215 226 G HA3 -0.103 3.857 3.960 -0.001 0.000 0.215 226 G C 1.383 176.280 174.900 -0.006 0.000 1.188 226 G CA 0.706 45.811 45.100 0.008 0.000 0.783 226 G HN 0.357 nan 8.290 nan 0.000 0.537 227 I N 2.048 122.582 120.570 -0.061 0.000 2.179 227 I HA -0.136 4.033 4.170 -0.001 0.000 0.242 227 I C 3.264 179.317 176.117 -0.107 0.000 1.088 227 I CA 1.268 62.546 61.300 -0.036 0.000 1.357 227 I CB -1.360 36.611 38.000 -0.047 0.000 1.051 227 I HN 0.260 nan 8.210 nan 0.000 0.409 228 A N 0.220 122.842 122.820 -0.330 0.000 1.933 228 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 228 A C 2.600 180.176 177.584 -0.014 0.000 1.175 228 A CA 2.002 53.867 52.037 -0.287 0.000 0.628 228 A CB -0.725 17.784 19.000 -0.819 0.000 0.814 228 A HN 0.412 nan 8.150 nan 0.000 0.444 229 S N -0.083 115.646 115.700 0.047 0.000 2.359 229 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 229 S C 1.827 176.474 174.600 0.078 0.000 1.035 229 S CA 1.538 59.814 58.200 0.127 0.000 1.018 229 S CB -0.476 62.809 63.200 0.142 0.000 0.876 229 S HN 0.525 nan 8.310 nan 0.000 0.448 230 L N 0.597 121.842 121.223 0.037 0.000 2.083 230 L HA -0.166 4.174 4.340 -0.001 0.000 0.209 230 L C 2.568 179.442 176.870 0.007 0.000 1.083 230 L CA 0.818 55.660 54.840 0.003 0.000 0.752 230 L CB -0.723 41.342 42.059 0.009 0.000 0.899 230 L HN 0.430 nan 8.230 nan 0.000 0.433 231 C N -0.619 118.699 119.300 0.030 0.000 2.446 231 C HA -0.134 4.326 4.460 -0.001 0.000 0.277 231 C C 2.643 177.673 174.990 0.068 0.000 1.275 231 C CA 0.122 59.168 59.018 0.047 0.000 1.727 231 C CB -0.697 27.075 27.740 0.053 0.000 2.010 231 C HN 0.390 nan 8.230 nan 0.000 0.486 232 L N 0.333 121.601 121.223 0.075 0.000 2.127 232 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 232 L C 2.346 179.379 176.870 0.272 0.000 1.089 232 L CA 1.842 56.764 54.840 0.137 0.000 0.757 232 L CB -0.718 41.431 42.059 0.150 0.000 0.899 232 L HN 0.379 nan 8.230 nan 0.000 0.434 233 M N -1.687 117.914 119.600 0.002 0.000 2.506 233 M HA 0.175 4.654 4.480 -0.001 0.000 0.260 233 M C 1.227 177.399 176.300 -0.214 0.000 1.104 233 M CA 0.767 55.831 55.300 -0.394 0.000 1.112 233 M CB -0.152 32.181 32.600 -0.447 0.000 1.401 233 M HN 0.342 nan 8.290 nan 0.000 0.473 234 G N 2.238 111.009 108.800 -0.049 0.000 2.256 234 G HA2 -0.254 3.705 3.960 -0.001 0.000 0.272 234 G HA3 -0.254 3.705 3.960 -0.001 0.000 0.272 234 G C 0.184 175.052 174.900 -0.053 0.000 1.076 234 G CA 0.239 45.330 45.100 -0.015 0.000 0.882 234 G HN 0.562 nan 8.290 nan 0.000 0.497 235 K N -0.669 119.692 120.400 -0.065 0.000 2.644 235 K HA 0.342 4.662 4.320 -0.001 0.000 0.198 235 K C 1.878 178.443 176.600 -0.059 0.000 1.113 235 K CA -0.532 55.709 56.287 -0.077 0.000 1.073 235 K CB 0.489 32.915 32.500 -0.123 0.000 0.811 235 K HN 0.317 nan 8.250 nan 0.000 0.508 236 L N 1.609 122.826 121.223 -0.010 0.000 1.970 236 L HA -0.231 4.109 4.340 -0.001 0.000 0.212 236 L C 1.893 178.793 176.870 0.051 0.000 1.071 236 L CA 1.847 56.712 54.840 0.042 0.000 0.751 236 L CB 0.015 42.120 42.059 0.077 0.000 0.889 236 L HN 0.324 nan 8.230 nan 0.000 0.432 237 E N -0.284 119.941 120.200 0.042 0.000 2.118 237 E HA -0.320 4.030 4.350 -0.001 0.000 0.195 237 E C 1.880 178.489 176.600 0.015 0.000 0.992 237 E CA 1.596 58.022 56.400 0.043 0.000 0.804 237 E CB -0.276 29.443 29.700 0.032 0.000 0.741 237 E HN 0.615 nan 8.360 nan 0.000 0.458 238 E N 0.754 120.940 120.200 -0.023 0.000 2.152 238 E HA -0.108 4.241 4.350 -0.001 0.000 0.192 238 E C 2.040 178.585 176.600 -0.092 0.000 0.983 238 E CA 0.776 57.147 56.400 -0.048 0.000 0.818 238 E CB 0.327 29.990 29.700 -0.061 0.000 0.758 238 E HN 0.029 nan 8.360 nan 0.000 0.467 239 V N 0.280 120.096 119.914 -0.163 0.000 2.446 239 V HA 0.003 4.122 4.120 -0.001 0.000 0.244 239 V C 0.718 176.568 176.094 -0.408 0.000 1.039 239 V CA 0.970 63.061 62.300 -0.348 0.000 1.045 239 V CB -0.167 31.324 31.823 -0.553 0.000 0.681 239 V HN 0.106 nan 8.190 nan 0.000 0.459 240 F N 0.435 120.375 119.950 -0.015 0.000 2.469 240 F HA 0.484 5.010 4.527 -0.001 0.000 0.332 240 F C 0.869 176.665 175.800 -0.007 0.000 1.103 240 F CA -0.755 57.237 58.000 -0.014 0.000 0.979 240 F CB 1.582 40.572 39.000 -0.017 0.000 1.137 240 F HN -0.018 nan 8.300 nan 0.000 0.463 241 S N 1.051 116.874 115.700 0.205 0.000 2.617 241 S HA 0.060 4.530 4.470 -0.001 0.000 0.259 241 S C 1.101 175.759 174.600 0.097 0.000 1.301 241 S CA -0.442 57.825 58.200 0.110 0.000 0.984 241 S CB 1.172 64.419 63.200 0.080 0.000 0.954 241 S HN 0.872 nan 8.310 nan 0.000 0.572 242 E N 0.704 120.942 120.200 0.063 0.000 2.077 242 E HA -0.216 4.133 4.350 -0.001 0.000 0.193 242 E C 1.963 178.585 176.600 0.036 0.000 0.989 242 E CA 1.183 57.613 56.400 0.050 0.000 0.800 242 E CB -0.191 29.532 29.700 0.038 0.000 0.746 242 E HN 0.746 nan 8.360 nan 0.000 0.452 243 K N 0.586 121.006 120.400 0.033 0.000 2.057 243 K HA -0.215 4.105 4.320 -0.001 0.000 0.207 243 K C 1.964 178.568 176.600 0.007 0.000 1.049 243 K CA 1.732 58.031 56.287 0.020 0.000 0.931 243 K CB -0.025 32.489 32.500 0.022 0.000 0.714 243 K HN 0.148 nan 8.250 nan 0.000 0.440 244 E N 0.587 120.796 120.200 0.016 0.000 2.051 244 E HA -0.165 4.185 4.350 -0.001 0.000 0.192 244 E C 2.119 178.650 176.600 -0.116 0.000 0.991 244 E CA 1.221 57.598 56.400 -0.038 0.000 0.799 244 E CB -0.052 29.674 29.700 0.044 0.000 0.748 244 E HN 0.277 nan 8.360 nan 0.000 0.449 245 L N 0.869 122.062 121.223 -0.051 0.000 2.131 245 L HA -0.204 4.135 4.340 -0.001 0.000 0.210 245 L C 1.936 178.786 176.870 -0.033 0.000 1.092 245 L CA 1.069 55.873 54.840 -0.059 0.000 0.759 245 L CB -0.393 41.682 42.059 0.028 0.000 0.903 245 L HN 0.200 nan 8.230 nan 0.000 0.435 246 N N -0.405 118.290 118.700 -0.009 0.000 2.188 246 N HA -0.139 4.601 4.740 -0.001 0.000 0.184 246 N C 1.897 177.409 175.510 0.002 0.000 1.018 246 N CA 0.716 53.770 53.050 0.006 0.000 0.858 246 N CB 0.030 38.523 38.487 0.010 0.000 0.989 246 N HN 0.278 nan 8.380 nan 0.000 0.426 247 R N 0.663 121.150 120.500 -0.021 0.000 2.092 247 R HA 0.011 4.351 4.340 -0.001 0.000 0.231 247 R C 2.084 178.382 176.300 -0.003 0.000 1.119 247 R CA 0.873 56.965 56.100 -0.013 0.000 0.970 247 R CB -0.231 30.045 30.300 -0.040 0.000 0.864 247 R HN 0.266 nan 8.270 nan 0.000 0.440 248 I N 1.012 121.537 120.570 -0.075 0.000 2.252 248 I HA -0.269 3.901 4.170 -0.001 0.000 0.245 248 I C 2.086 178.246 176.117 0.071 0.000 1.102 248 I CA 1.397 62.656 61.300 -0.069 0.000 1.385 248 I CB -0.235 37.627 38.000 -0.230 0.000 1.064 248 I HN 0.109 nan 8.210 nan 0.000 0.414 249 K N 0.449 120.878 120.400 0.049 0.000 2.063 249 K HA -0.253 4.066 4.320 -0.001 0.000 0.208 249 K C 2.253 178.919 176.600 0.110 0.000 1.048 249 K CA 1.522 57.864 56.287 0.091 0.000 0.928 249 K CB -0.225 32.322 32.500 0.077 0.000 0.713 249 K HN 0.061 nan 8.250 nan 0.000 0.442 250 R N 0.407 120.961 120.500 0.089 0.000 2.081 250 R HA -0.181 4.159 4.340 -0.001 0.000 0.235 250 R C 1.847 178.204 176.300 0.095 0.000 1.131 250 R CA 1.664 57.807 56.100 0.072 0.000 0.960 250 R CB -0.745 29.587 30.300 0.054 0.000 0.856 250 R HN 0.401 nan 8.270 nan 0.000 0.436 251 W N -0.227 121.051 121.300 -0.037 0.000 2.355 251 W HA -0.202 4.457 4.660 -0.001 0.000 0.309 251 W C 2.029 178.543 176.519 -0.009 0.000 1.206 251 W CA 1.677 58.996 57.345 -0.043 0.000 1.284 251 W CB -0.538 28.871 29.460 -0.085 0.000 1.145 251 W HN 0.145 nan 8.180 nan 0.000 0.502 252 C N -0.133 119.368 119.300 0.336 0.000 2.432 252 C HA -0.200 4.260 4.460 -0.001 0.000 0.277 252 C C 2.667 177.702 174.990 0.074 0.000 1.249 252 C CA 1.207 60.359 59.018 0.224 0.000 1.725 252 C CB -1.535 26.366 27.740 0.268 0.000 2.028 252 C HN 0.449 nan 8.230 nan 0.000 0.477 253 I N 0.451 121.074 120.570 0.087 0.000 2.756 253 I HA -0.142 4.027 4.170 -0.001 0.000 0.262 253 I C 2.015 178.110 176.117 -0.037 0.000 1.225 253 I CA 1.098 62.447 61.300 0.082 0.000 1.472 253 I CB -0.072 37.981 38.000 0.090 0.000 1.094 253 I HN 0.266 nan 8.210 nan 0.000 0.454 254 M N -0.254 119.268 119.600 -0.130 0.000 2.619 254 M HA -0.012 4.467 4.480 -0.001 0.000 0.251 254 M C 1.705 177.839 176.300 -0.275 0.000 1.106 254 M CA 0.853 56.030 55.300 -0.205 0.000 1.086 254 M CB -0.850 31.605 32.600 -0.242 0.000 1.465 254 M HN 0.152 nan 8.290 nan 0.000 0.506 255 R N 0.313 120.655 120.500 -0.263 0.000 2.235 255 R HA 0.039 4.378 4.340 -0.001 0.000 0.213 255 R C 0.891 176.911 176.300 -0.467 0.000 1.059 255 R CA 0.188 56.135 56.100 -0.255 0.000 0.997 255 R CB -0.602 29.665 30.300 -0.055 0.000 0.884 255 R HN 0.541 nan 8.270 nan 0.000 0.462 256 Q N 0.988 120.495 119.800 -0.488 0.000 2.288 256 Q HA 0.004 4.343 4.340 -0.001 0.000 0.258 256 Q C 0.171 175.820 176.000 -0.586 0.000 0.957 256 Q CA 0.017 55.310 55.803 -0.851 0.000 0.919 256 Q CB 0.923 29.107 28.738 -0.923 0.000 1.185 256 Q HN -0.024 nan 8.270 nan 0.000 0.408 257 Q N 2.578 122.035 119.800 -0.572 0.000 2.511 257 Q HA 0.113 4.452 4.340 -0.001 0.000 0.236 257 Q C 0.185 176.010 176.000 -0.291 0.000 0.893 257 Q CA 1.307 56.873 55.803 -0.393 0.000 0.947 257 Q CB 0.621 29.127 28.738 -0.388 0.000 1.110 257 Q HN 0.857 nan 8.270 nan 0.000 0.591 258 N N -1.001 117.508 118.700 -0.319 0.000 2.529 258 N HA 0.061 4.800 4.740 -0.001 0.000 0.328 258 N C 0.730 176.118 175.510 -0.204 0.000 0.606 258 N CA 0.462 53.406 53.050 -0.178 0.000 1.182 258 N CB -0.244 38.202 38.487 -0.070 0.000 1.946 258 N HN 0.105 nan 8.380 nan 0.000 1.584 259 G N -1.016 107.596 108.800 -0.313 0.000 2.606 259 G HA2 0.581 4.541 3.960 -0.001 0.000 0.262 259 G HA3 0.581 4.541 3.960 -0.001 0.000 0.262 259 G C -1.449 173.250 174.900 -0.336 0.000 1.394 259 G CA -0.323 44.629 45.100 -0.247 0.000 1.044 259 G HN 0.108 nan 8.290 nan 0.000 0.553 260 Y N -0.683 119.549 120.300 -0.113 0.000 2.485 260 Y HA 0.453 5.003 4.550 -0.001 0.000 0.345 260 Y C 0.666 176.604 175.900 0.063 0.000 0.998 260 Y CA -0.844 57.221 58.100 -0.057 0.000 1.059 260 Y CB 1.757 40.258 38.460 0.068 0.000 1.234 260 Y HN 0.720 nan 8.280 nan 0.000 0.461 261 H N -1.554 117.521 119.070 0.007 0.000 2.676 261 H HA 0.603 5.159 4.556 -0.001 0.000 0.352 261 H C 0.508 175.453 175.328 -0.639 0.000 1.193 261 H CA -0.878 55.089 56.048 -0.136 0.000 1.243 261 H CB 1.952 31.634 29.762 -0.134 0.000 1.751 261 H HN 0.814 nan 8.280 nan 0.000 0.567 262 G N 0.195 108.369 108.800 -1.043 0.000 2.551 262 G HA2 0.063 4.023 3.960 -0.001 0.000 0.216 262 G HA3 0.063 4.023 3.960 -0.001 0.000 0.216 262 G C 0.227 174.566 174.900 -0.934 0.000 1.137 262 G CA -0.186 43.977 45.100 -1.562 0.000 0.798 262 G HN 0.762 nan 8.290 nan 0.000 0.536 263 R N -1.417 118.617 120.500 -0.777 0.000 2.664 263 R HA 0.376 4.715 4.340 -0.001 0.000 0.266 263 R C -3.499 172.294 176.300 -0.845 0.000 1.046 263 R CA -2.007 53.767 56.100 -0.544 0.000 0.885 263 R CB 0.258 30.442 30.300 -0.193 0.000 1.254 263 R HN -0.243 nan 8.270 nan 0.000 0.465 264 P HA -0.090 nan 4.420 nan 0.000 0.263 264 P C -0.515 176.635 177.300 -0.249 0.000 1.168 264 P CA 0.470 63.359 63.100 -0.352 0.000 0.759 264 P CB 0.220 31.839 31.700 -0.136 0.000 0.782 265 N N -0.617 118.016 118.700 -0.112 0.000 2.741 265 N HA -0.174 4.566 4.740 -0.001 0.000 0.250 265 N C -0.359 175.125 175.510 -0.043 0.000 1.115 265 N CA 1.306 54.334 53.050 -0.037 0.000 0.724 265 N CB -0.743 37.730 38.487 -0.024 0.000 1.090 265 N HN 0.501 nan 8.380 nan 0.000 0.558 266 K N 0.427 120.769 120.400 -0.096 0.000 2.267 266 K HA 0.483 4.802 4.320 -0.001 0.000 0.246 266 K C -2.229 174.432 176.600 0.102 0.000 0.954 266 K CA -1.453 54.820 56.287 -0.023 0.000 0.824 266 K CB 2.062 34.513 32.500 -0.083 0.000 1.167 266 K HN -0.102 nan 8.250 nan 0.000 0.431 267 P HA -0.003 nan 4.420 nan 0.000 0.269 267 P C 0.189 177.643 177.300 0.257 0.000 1.215 267 P CA -0.412 62.757 63.100 0.116 0.000 0.780 267 P CB 0.529 32.220 31.700 -0.016 0.000 0.898 268 V N -0.750 119.255 119.914 0.152 0.000 3.051 268 V HA 0.421 4.540 4.120 -0.001 0.000 0.306 268 V C -0.085 176.264 176.094 0.426 0.000 1.083 268 V CA -0.052 62.339 62.300 0.151 0.000 1.104 268 V CB 0.707 32.356 31.823 -0.291 0.000 1.027 268 V HN 0.629 nan 8.190 nan 0.000 0.483 269 D N 1.745 122.442 120.400 0.495 0.000 2.970 269 D HA 0.322 4.962 4.640 -0.001 0.000 0.230 269 D C 0.786 177.342 176.300 0.427 0.000 1.276 269 D CA 0.026 54.337 54.000 0.518 0.000 0.910 269 D CB 2.185 43.264 40.800 0.465 0.000 1.590 269 D HN 0.639 nan 8.370 nan 0.000 0.551 270 T N 1.895 116.758 114.554 0.515 0.000 2.653 270 T HA -0.247 4.102 4.350 -0.001 0.000 0.267 270 T C 2.013 176.799 174.700 0.143 0.000 1.037 270 T CA 2.397 64.734 62.100 0.396 0.000 1.159 270 T CB -0.653 68.399 68.868 0.306 0.000 0.859 270 T HN 0.783 nan 8.240 nan 0.000 0.449 271 C N 0.446 119.763 119.300 0.029 0.000 2.410 271 C HA -0.068 4.392 4.460 -0.001 0.000 0.281 271 C C 2.216 176.988 174.990 -0.362 0.000 1.318 271 C CA -0.123 58.712 59.018 -0.305 0.000 1.776 271 C CB -2.062 25.381 27.740 -0.496 0.000 1.942 271 C HN 0.508 nan 8.230 nan 0.000 0.508 272 Y N 1.999 122.386 120.300 0.146 0.000 2.509 272 Y HA 0.014 4.563 4.550 -0.001 0.000 0.293 272 Y C 2.844 178.675 175.900 -0.115 0.000 1.133 272 Y CA 1.211 59.392 58.100 0.135 0.000 1.283 272 Y CB -0.854 37.739 38.460 0.222 0.000 1.001 272 Y HN 0.348 nan 8.280 nan 0.000 0.555 273 S N -0.361 115.340 115.700 0.001 0.000 2.419 273 S HA -0.171 4.298 4.470 -0.001 0.000 0.233 273 S C 1.709 176.098 174.600 -0.352 0.000 1.016 273 S CA 1.254 59.348 58.200 -0.176 0.000 0.974 273 S CB -0.404 62.800 63.200 0.007 0.000 0.786 273 S HN 0.546 nan 8.310 nan 0.000 0.492 274 F N 0.114 119.776 119.950 -0.481 0.000 2.243 274 F HA 0.191 4.718 4.527 -0.001 0.000 0.287 274 F C 1.629 177.070 175.800 -0.599 0.000 1.067 274 F CA 0.147 57.778 58.000 -0.615 0.000 1.304 274 F CB -0.676 37.879 39.000 -0.743 0.000 1.087 274 F HN 0.164 nan 8.300 nan 0.000 0.513 275 W N 0.437 121.371 121.300 -0.609 0.000 2.301 275 W HA -0.242 4.418 4.660 -0.001 0.000 0.325 275 W C 2.359 178.649 176.519 -0.381 0.000 1.250 275 W CA 1.638 58.620 57.345 -0.604 0.000 1.261 275 W CB -0.959 28.395 29.460 -0.176 0.000 1.157 275 W HN -0.169 nan 8.180 nan 0.000 0.473 276 V N 0.241 120.152 119.914 -0.004 0.000 2.407 276 V HA -0.087 4.032 4.120 -0.001 0.000 0.245 276 V C 2.359 178.287 176.094 -0.276 0.000 1.041 276 V CA 1.904 64.169 62.300 -0.058 0.000 1.040 276 V CB -1.527 30.293 31.823 -0.005 0.000 0.671 276 V HN 0.385 nan 8.190 nan 0.000 0.455 277 G N 0.092 108.541 108.800 -0.585 0.000 2.440 277 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.218 277 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.218 277 G C 1.748 176.231 174.900 -0.695 0.000 1.154 277 G CA 1.135 45.825 45.100 -0.684 0.000 0.767 277 G HN 0.593 nan 8.290 nan 0.000 0.552 278 A N 0.134 122.506 122.820 -0.746 0.000 1.969 278 A HA 0.024 4.344 4.320 -0.001 0.000 0.218 278 A C 2.527 179.993 177.584 -0.197 0.000 1.169 278 A CA 2.361 54.033 52.037 -0.609 0.000 0.635 278 A CB -0.770 17.552 19.000 -1.130 0.000 0.810 278 A HN 0.309 nan 8.150 nan 0.000 0.445 279 T N 0.539 115.053 114.554 -0.066 0.000 2.777 279 T HA -0.069 4.281 4.350 -0.001 0.000 0.266 279 T C 1.794 176.516 174.700 0.037 0.000 1.040 279 T CA 1.418 63.553 62.100 0.058 0.000 1.141 279 T CB -0.375 68.566 68.868 0.121 0.000 0.868 279 T HN 0.371 nan 8.240 nan 0.000 0.444 280 L N 0.599 121.844 121.223 0.036 0.000 2.083 280 L HA -0.095 4.244 4.340 -0.001 0.000 0.209 280 L C 2.621 179.568 176.870 0.127 0.000 1.083 280 L CA 1.161 56.082 54.840 0.136 0.000 0.752 280 L CB -0.410 41.818 42.059 0.281 0.000 0.899 280 L HN 0.171 nan 8.230 nan 0.000 0.433 281 K N 0.779 121.186 120.400 0.012 0.000 2.057 281 K HA -0.133 4.187 4.320 -0.001 0.000 0.206 281 K C 1.965 178.581 176.600 0.027 0.000 1.050 281 K CA 1.383 57.677 56.287 0.012 0.000 0.935 281 K CB -0.235 32.174 32.500 -0.152 0.000 0.715 281 K HN 0.169 nan 8.250 nan 0.000 0.439 282 L N 0.310 121.544 121.223 0.018 0.000 2.201 282 L HA -0.079 4.261 4.340 -0.001 0.000 0.212 282 L C 1.704 178.604 176.870 0.051 0.000 1.105 282 L CA 0.781 55.643 54.840 0.036 0.000 0.775 282 L CB -0.213 41.867 42.059 0.035 0.000 0.913 282 L HN 0.181 nan 8.230 nan 0.000 0.440 283 L N -0.693 120.569 121.223 0.064 0.000 2.611 283 L HA 0.033 4.373 4.340 -0.001 0.000 0.229 283 L C 0.621 177.545 176.870 0.090 0.000 1.137 283 L CA 0.025 54.910 54.840 0.076 0.000 0.901 283 L CB -0.170 41.938 42.059 0.082 0.000 1.098 283 L HN 0.169 nan 8.230 nan 0.000 0.456 284 K N 0.471 120.921 120.400 0.083 0.000 3.129 284 K HA -0.198 4.121 4.320 -0.001 0.000 0.273 284 K C 0.610 177.256 176.600 0.077 0.000 1.123 284 K CA 1.002 57.333 56.287 0.073 0.000 0.800 284 K CB -1.322 31.216 32.500 0.063 0.000 1.238 284 K HN 0.618 nan 8.250 nan 0.000 0.492 285 I N -4.461 116.184 120.570 0.125 0.000 4.160 285 I HA 0.197 4.366 4.170 -0.001 0.000 0.325 285 I C 1.223 177.427 176.117 0.145 0.000 1.455 285 I CA -0.684 60.708 61.300 0.153 0.000 1.142 285 I CB 0.107 38.293 38.000 0.310 0.000 1.262 285 I HN -0.007 nan 8.210 nan 0.000 0.483 286 F N 3.410 123.373 119.950 0.022 0.000 2.216 286 F HA -0.182 4.344 4.527 -0.001 0.000 0.300 286 F C 2.539 178.424 175.800 0.141 0.000 1.085 286 F CA 2.344 60.394 58.000 0.082 0.000 1.326 286 F CB -0.108 38.913 39.000 0.036 0.000 1.027 286 F HN 0.372 nan 8.300 nan 0.000 0.497 287 Q N -1.252 118.483 119.800 -0.109 0.000 2.297 287 Q HA -0.262 4.078 4.340 -0.001 0.000 0.208 287 Q C 1.283 177.024 176.000 -0.432 0.000 0.981 287 Q CA 2.065 57.677 55.803 -0.319 0.000 0.876 287 Q CB -1.156 27.294 28.738 -0.480 0.000 0.921 287 Q HN 0.619 nan 8.270 nan 0.000 0.446 288 Y N 2.193 122.444 120.300 -0.082 0.000 2.466 288 Y HA 0.104 4.653 4.550 -0.001 0.000 0.272 288 Y C 1.218 177.058 175.900 -0.100 0.000 1.169 288 Y CA -0.046 57.997 58.100 -0.095 0.000 1.285 288 Y CB 0.408 38.844 38.460 -0.040 0.000 1.078 288 Y HN 0.183 nan 8.280 nan 0.000 0.523 289 T N -1.782 112.763 114.554 -0.015 0.000 2.788 289 T HA 0.062 4.411 4.350 -0.001 0.000 0.280 289 T C 0.076 174.784 174.700 0.014 0.000 0.984 289 T CA -0.961 61.142 62.100 0.004 0.000 0.972 289 T CB 1.152 70.014 68.868 -0.010 0.000 1.039 289 T HN 0.088 nan 8.240 nan 0.000 0.530 290 N N 0.626 119.353 118.700 0.044 0.000 2.437 290 N HA 0.155 4.894 4.740 -0.001 0.000 0.243 290 N C 0.382 176.023 175.510 0.218 0.000 1.041 290 N CA -0.454 52.633 53.050 0.061 0.000 0.940 290 N CB -0.033 38.455 38.487 0.001 0.000 1.133 290 N HN 0.711 nan 8.380 nan 0.000 0.506 291 F N 1.154 121.049 119.950 -0.092 0.000 2.113 291 F HA -0.118 4.408 4.527 -0.001 0.000 0.297 291 F C 2.371 178.177 175.800 0.010 0.000 1.103 291 F CA 0.370 58.342 58.000 -0.046 0.000 1.248 291 F CB 0.217 39.183 39.000 -0.056 0.000 0.999 291 F HN 0.514 nan 8.300 nan 0.000 0.475 292 E N 1.493 121.818 120.200 0.209 0.000 2.058 292 E HA -0.226 4.124 4.350 -0.001 0.000 0.194 292 E C 1.914 178.577 176.600 0.105 0.000 0.997 292 E CA 1.453 57.930 56.400 0.128 0.000 0.801 292 E CB -0.126 29.623 29.700 0.082 0.000 0.746 292 E HN 0.390 nan 8.360 nan 0.000 0.450 293 K N 0.345 120.798 120.400 0.087 0.000 2.097 293 K HA -0.140 4.180 4.320 -0.001 0.000 0.205 293 K C 2.095 178.764 176.600 0.114 0.000 1.050 293 K CA 1.226 57.557 56.287 0.074 0.000 0.938 293 K CB -0.170 32.342 32.500 0.019 0.000 0.718 293 K HN 0.029 nan 8.250 nan 0.000 0.442 294 N N 1.648 120.423 118.700 0.126 0.000 2.080 294 N HA -0.180 4.559 4.740 -0.001 0.000 0.189 294 N C 1.733 177.358 175.510 0.190 0.000 1.036 294 N CA 1.403 54.568 53.050 0.191 0.000 0.846 294 N CB -0.053 38.587 38.487 0.256 0.000 1.015 294 N HN 0.058 nan 8.380 nan 0.000 0.423 295 R N 0.193 120.769 120.500 0.125 0.000 2.083 295 R HA -0.152 4.188 4.340 -0.001 0.000 0.237 295 R C 2.007 178.374 176.300 0.111 0.000 1.137 295 R CA 1.923 58.075 56.100 0.088 0.000 0.951 295 R CB -0.537 29.803 30.300 0.067 0.000 0.851 295 R HN 0.339 nan 8.270 nan 0.000 0.434 296 N N -0.605 118.166 118.700 0.120 0.000 2.104 296 N HA -0.263 4.477 4.740 -0.001 0.000 0.190 296 N C 1.689 177.268 175.510 0.114 0.000 1.024 296 N CA 1.715 54.831 53.050 0.109 0.000 0.853 296 N CB -0.339 38.209 38.487 0.101 0.000 1.008 296 N HN 0.371 nan 8.380 nan 0.000 0.424 297 Y N 0.852 121.203 120.300 0.084 0.000 2.114 297 Y HA -0.068 4.481 4.550 -0.001 0.000 0.284 297 Y C 1.979 177.960 175.900 0.135 0.000 1.143 297 Y CA 1.633 59.794 58.100 0.103 0.000 1.135 297 Y CB -0.386 38.134 38.460 0.099 0.000 0.980 297 Y HN 0.123 nan 8.280 nan 0.000 0.499 298 I N -0.029 120.606 120.570 0.107 0.000 2.118 298 I HA -0.386 3.784 4.170 -0.001 0.000 0.241 298 I C 2.335 178.520 176.117 0.113 0.000 1.070 298 I CA 1.746 63.077 61.300 0.051 0.000 1.327 298 I CB -0.628 37.376 38.000 0.008 0.000 1.034 298 I HN 0.271 nan 8.210 nan 0.000 0.405 299 L N 0.548 121.861 121.223 0.149 0.000 2.191 299 L HA -0.168 4.172 4.340 -0.001 0.000 0.212 299 L C 2.676 179.597 176.870 0.086 0.000 1.103 299 L CA 1.438 56.413 54.840 0.224 0.000 0.769 299 L CB -0.639 41.526 42.059 0.178 0.000 0.908 299 L HN 0.400 nan 8.230 nan 0.000 0.438 300 S N -1.539 114.137 115.700 -0.039 0.000 2.515 300 S HA -0.112 4.358 4.470 -0.001 0.000 0.231 300 S C 1.684 176.220 174.600 -0.107 0.000 0.987 300 S CA 1.035 59.180 58.200 -0.092 0.000 0.936 300 S CB -0.584 62.529 63.200 -0.145 0.000 0.766 300 S HN 0.552 nan 8.310 nan 0.000 0.528 301 T N -1.726 112.776 114.554 -0.087 0.000 3.105 301 T HA 0.252 4.602 4.350 -0.001 0.000 0.253 301 T C 0.316 175.031 174.700 0.025 0.000 1.047 301 T CA -0.522 61.570 62.100 -0.013 0.000 0.944 301 T CB -0.212 68.665 68.868 0.015 0.000 1.016 301 T HN 0.458 nan 8.240 nan 0.000 0.544 302 Q N 1.756 121.525 119.800 -0.052 0.000 2.304 302 Q HA 0.097 4.436 4.340 -0.001 0.000 0.260 302 Q C -0.847 174.984 176.000 -0.281 0.000 0.965 302 Q CA -0.303 55.258 55.803 -0.404 0.000 0.898 302 Q CB 0.594 29.128 28.738 -0.339 0.000 1.196 302 Q HN 0.299 nan 8.270 nan 0.000 0.402 303 D N 4.071 124.268 120.400 -0.339 0.000 2.411 303 D HA 0.079 4.718 4.640 -0.001 0.000 0.225 303 D C 0.403 176.558 176.300 -0.243 0.000 1.156 303 D CA -0.028 53.844 54.000 -0.214 0.000 0.874 303 D CB 0.578 41.272 40.800 -0.177 0.000 1.034 303 D HN 0.595 nan 8.370 nan 0.000 0.502 304 R N 2.555 122.943 120.500 -0.186 0.000 2.237 304 R HA -0.050 4.290 4.340 -0.001 0.000 0.219 304 R C 1.617 177.817 176.300 -0.166 0.000 1.080 304 R CA 0.223 56.208 56.100 -0.191 0.000 0.995 304 R CB 0.384 30.605 30.300 -0.132 0.000 0.875 304 R HN 0.458 nan 8.270 nan 0.000 0.462 305 L N 0.479 121.626 121.223 -0.126 0.000 2.185 305 L HA -0.005 4.334 4.340 -0.001 0.000 0.198 305 L C 2.049 178.862 176.870 -0.095 0.000 1.079 305 L CA 1.460 56.243 54.840 -0.095 0.000 0.780 305 L CB -0.371 41.653 42.059 -0.059 0.000 0.955 305 L HN 0.089 nan 8.230 nan 0.000 0.462 306 V N -1.585 118.283 119.914 -0.077 0.000 3.471 306 V HA 0.476 4.596 4.120 -0.001 0.000 0.258 306 V C 0.883 176.976 176.094 -0.002 0.000 1.192 306 V CA 0.618 62.906 62.300 -0.019 0.000 1.116 306 V CB -0.242 31.607 31.823 0.044 0.000 0.792 306 V HN 0.625 nan 8.190 nan 0.000 0.459 307 G N -0.783 107.909 108.800 -0.180 0.000 2.655 307 G HA2 0.404 4.364 3.960 -0.001 0.000 0.680 307 G HA3 0.404 4.364 3.960 -0.001 0.000 0.680 307 G C 0.530 175.075 174.900 -0.592 0.000 1.302 307 G CA -0.291 44.594 45.100 -0.358 0.000 0.872 307 G HN 2.418 nan 8.290 nan 0.000 0.540 308 G N -2.026 106.367 108.800 -0.680 0.000 2.855 308 G HA2 0.341 4.301 3.960 -0.001 0.000 0.352 308 G HA3 0.341 4.301 3.960 -0.001 0.000 0.352 308 G C -0.365 174.056 174.900 -0.798 0.000 1.415 308 G CA 0.374 44.750 45.100 -1.208 0.000 0.871 308 G HN 1.812 nan 8.290 nan 0.000 0.543 309 F N -0.072 119.616 119.950 -0.436 0.000 2.593 309 F HA 0.836 5.363 4.527 -0.001 0.000 0.320 309 F C 0.841 176.573 175.800 -0.113 0.000 1.060 309 F CA 0.048 57.931 58.000 -0.196 0.000 0.940 309 F CB 2.066 40.981 39.000 -0.142 0.000 1.268 309 F HN 0.994 nan 8.300 nan 0.000 0.475 310 A N 1.039 123.925 122.820 0.109 0.000 2.344 310 A HA 0.540 4.860 4.320 -0.001 0.000 0.307 310 A C 0.783 178.299 177.584 -0.113 0.000 1.151 310 A CA -0.617 51.401 52.037 -0.032 0.000 0.842 310 A CB 1.348 20.332 19.000 -0.026 0.000 1.350 310 A HN 0.861 nan 8.150 nan 0.000 0.459 311 K N -0.944 119.150 120.400 -0.509 0.000 2.103 311 K HA -0.011 4.309 4.320 -0.001 0.000 0.204 311 K C -0.436 176.102 176.600 -0.103 0.000 1.052 311 K CA 0.688 56.649 56.287 -0.543 0.000 0.945 311 K CB 0.004 31.806 32.500 -1.163 0.000 0.722 311 K HN 0.594 nan 8.250 nan 0.000 0.443 312 W N 1.769 123.113 121.300 0.073 0.000 2.902 312 W HA 0.409 5.068 4.660 -0.001 0.000 0.346 312 W C -2.624 173.910 176.519 0.025 0.000 1.139 312 W CA -3.143 54.279 57.345 0.128 0.000 1.139 312 W CB 0.128 29.660 29.460 0.120 0.000 1.439 312 W HN -0.186 nan 8.180 nan 0.000 0.558 313 P HA 0.012 nan 4.420 nan 0.000 0.271 313 P C 0.062 177.428 177.300 0.111 0.000 1.218 313 P CA 0.554 63.708 63.100 0.090 0.000 0.780 313 P CB 0.681 32.401 31.700 0.033 0.000 0.901 314 D N -2.010 118.428 120.400 0.064 0.000 2.870 314 D HA -0.135 4.504 4.640 -0.001 0.000 0.228 314 D C 0.325 176.664 176.300 0.064 0.000 1.147 314 D CA 1.540 55.575 54.000 0.057 0.000 0.757 314 D CB -1.705 39.123 40.800 0.046 0.000 1.091 314 D HN 0.635 nan 8.370 nan 0.000 0.429 315 S N -2.116 113.633 115.700 0.082 0.000 2.648 315 S HA 0.545 5.014 4.470 -0.001 0.000 0.305 315 S C -0.522 174.128 174.600 0.084 0.000 1.094 315 S CA -0.660 57.570 58.200 0.049 0.000 0.983 315 S CB 1.305 64.571 63.200 0.110 0.000 1.101 315 S HN 0.476 nan 8.310 nan 0.000 0.514 316 H N 2.401 121.491 119.070 0.033 0.000 2.683 316 H HA 0.276 4.831 4.556 -0.001 0.000 0.339 316 H C -1.887 173.456 175.328 0.025 0.000 1.081 316 H CA -1.538 54.533 56.048 0.039 0.000 1.432 316 H CB 0.666 30.468 29.762 0.067 0.000 1.462 316 H HN 0.443 nan 8.280 nan 0.000 0.557 317 P HA 0.058 nan 4.420 nan 0.000 0.276 317 P C -1.030 176.407 177.300 0.229 0.000 1.244 317 P CA -0.342 62.809 63.100 0.085 0.000 0.801 317 P CB 1.421 33.073 31.700 -0.079 0.000 1.006 318 D N -1.556 118.995 120.400 0.250 0.000 2.599 318 D HA 0.447 5.086 4.640 -0.001 0.000 0.252 318 D C 0.797 177.343 176.300 0.410 0.000 1.232 318 D CA -0.965 53.265 54.000 0.383 0.000 0.819 318 D CB 0.439 41.424 40.800 0.309 0.000 1.401 318 D HN 0.165 nan 8.370 nan 0.000 0.429 319 A N 0.486 123.573 122.820 0.445 0.000 1.908 319 A HA -0.142 4.178 4.320 -0.001 0.000 0.218 319 A C 1.984 179.608 177.584 0.066 0.000 1.181 319 A CA 1.656 53.967 52.037 0.456 0.000 0.627 319 A CB -0.966 18.303 19.000 0.449 0.000 0.818 319 A HN 0.648 nan 8.150 nan 0.000 0.445 320 L N -1.592 119.530 121.223 -0.168 0.000 2.027 320 L HA -0.181 4.159 4.340 -0.001 0.000 0.206 320 L C 2.441 179.052 176.870 -0.431 0.000 1.074 320 L CA 2.135 56.511 54.840 -0.773 0.000 0.745 320 L CB -0.358 41.490 42.059 -0.351 0.000 0.898 320 L HN 0.529 nan 8.230 nan 0.000 0.433 321 H N -0.660 118.368 119.070 -0.070 0.000 2.495 321 H HA 0.051 4.607 4.556 -0.001 0.000 0.287 321 H C 2.122 177.424 175.328 -0.043 0.000 1.033 321 H CA 0.994 57.029 56.048 -0.022 0.000 1.307 321 H CB -0.078 29.689 29.762 0.008 0.000 1.401 321 H HN 0.512 nan 8.280 nan 0.000 0.555 322 A N 0.168 123.031 122.820 0.073 0.000 1.872 322 A HA -0.198 4.122 4.320 -0.001 0.000 0.214 322 A C 2.051 179.681 177.584 0.075 0.000 1.187 322 A CA 1.358 53.446 52.037 0.086 0.000 0.614 322 A CB -0.853 18.039 19.000 -0.179 0.000 0.826 322 A HN 0.514 nan 8.150 nan 0.000 0.442 323 Y N -0.498 119.734 120.300 -0.114 0.000 2.163 323 Y HA -0.160 4.389 4.550 -0.001 0.000 0.288 323 Y C 1.888 177.440 175.900 -0.580 0.000 1.136 323 Y CA 1.667 59.558 58.100 -0.347 0.000 1.147 323 Y CB -0.534 37.502 38.460 -0.705 0.000 0.987 323 Y HN 0.286 nan 8.280 nan 0.000 0.509 324 F N -0.414 119.187 119.950 -0.583 0.000 2.325 324 F HA 0.001 4.527 4.527 -0.001 0.000 0.299 324 F C 2.530 177.959 175.800 -0.619 0.000 1.090 324 F CA 0.668 58.206 58.000 -0.769 0.000 1.392 324 F CB -0.576 37.985 39.000 -0.731 0.000 1.053 324 F HN 0.147 nan 8.300 nan 0.000 0.521 325 G N 0.440 108.978 108.800 -0.436 0.000 2.402 325 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.216 325 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.216 325 G C 1.671 176.109 174.900 -0.770 0.000 1.162 325 G CA 0.656 45.342 45.100 -0.691 0.000 0.777 325 G HN 0.319 nan 8.290 nan 0.000 0.539 326 I N 0.275 120.437 120.570 -0.680 0.000 2.252 326 I HA -0.166 4.004 4.170 -0.001 0.000 0.245 326 I C 2.671 178.507 176.117 -0.469 0.000 1.102 326 I CA 0.539 61.547 61.300 -0.486 0.000 1.385 326 I CB -0.174 37.705 38.000 -0.202 0.000 1.064 326 I HN 0.180 nan 8.210 nan 0.000 0.414 327 C N 0.766 119.714 119.300 -0.587 0.000 2.435 327 C HA -0.057 4.402 4.460 -0.001 0.000 0.279 327 C C 2.914 177.745 174.990 -0.266 0.000 1.321 327 C CA 0.929 59.645 59.018 -0.503 0.000 1.752 327 C CB -1.649 25.573 27.740 -0.864 0.000 1.959 327 C HN 0.664 nan 8.230 nan 0.000 0.500 328 G N 0.297 108.932 108.800 -0.276 0.000 2.402 328 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.216 328 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.216 328 G C 1.414 176.165 174.900 -0.248 0.000 1.162 328 G CA 0.549 45.513 45.100 -0.227 0.000 0.777 328 G HN 0.337 nan 8.290 nan 0.000 0.539 329 L N 1.306 122.345 121.223 -0.305 0.000 2.046 329 L HA -0.016 4.323 4.340 -0.001 0.000 0.208 329 L C 3.069 179.784 176.870 -0.259 0.000 1.077 329 L CA 1.909 56.570 54.840 -0.298 0.000 0.747 329 L CB -1.050 40.749 42.059 -0.434 0.000 0.896 329 L HN 0.343 nan 8.230 nan 0.000 0.432 330 S N -0.894 114.650 115.700 -0.259 0.000 2.383 330 S HA -0.168 4.302 4.470 -0.001 0.000 0.229 330 S C 2.015 176.524 174.600 -0.151 0.000 1.030 330 S CA 0.801 58.887 58.200 -0.190 0.000 1.002 330 S CB -0.165 62.928 63.200 -0.178 0.000 0.829 330 S HN 0.253 nan 8.310 nan 0.000 0.467 331 L N 1.065 122.166 121.223 -0.204 0.000 2.187 331 L HA 0.125 4.465 4.340 -0.001 0.000 0.213 331 L C 2.215 179.032 176.870 -0.090 0.000 1.100 331 L CA 1.749 56.429 54.840 -0.266 0.000 0.765 331 L CB -0.839 40.842 42.059 -0.630 0.000 0.904 331 L HN 0.488 nan 8.230 nan 0.000 0.437 332 M N -1.659 117.858 119.600 -0.138 0.000 2.465 332 M HA 0.114 4.594 4.480 -0.001 0.000 0.249 332 M C -0.545 175.747 176.300 -0.014 0.000 1.130 332 M CA 0.070 55.222 55.300 -0.246 0.000 1.067 332 M CB 0.427 32.679 32.600 -0.581 0.000 1.394 332 M HN 0.073 nan 8.290 nan 0.000 0.483 333 E N 1.353 121.527 120.200 -0.043 0.000 7.552 333 E HA -0.126 4.224 4.350 -0.001 0.000 0.415 333 E C -0.589 175.982 176.600 -0.048 0.000 0.495 333 E CA 0.152 56.539 56.400 -0.022 0.000 0.933 333 E CB -0.423 29.303 29.700 0.043 0.000 0.951 333 E HN 0.245 nan 8.360 nan 0.000 0.262 334 E N 1.615 121.761 120.200 -0.090 0.000 2.290 334 E HA 0.326 4.675 4.350 -0.001 0.000 0.274 334 E C -1.344 175.211 176.600 -0.076 0.000 0.889 334 E CA -0.493 55.836 56.400 -0.118 0.000 0.760 334 E CB 1.801 31.332 29.700 -0.281 0.000 1.206 334 E HN 0.305 nan 8.360 nan 0.000 0.419 335 S N 2.650 118.343 115.700 -0.011 0.000 2.575 335 S HA 0.383 4.853 4.470 -0.001 0.000 0.295 335 S C 1.133 175.779 174.600 0.076 0.000 1.267 335 S CA 1.165 59.387 58.200 0.037 0.000 1.074 335 S CB 0.382 63.620 63.200 0.063 0.000 0.829 335 S HN 0.980 nan 8.310 nan 0.000 0.497 336 G N 2.786 111.635 108.800 0.083 0.000 2.213 336 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.226 336 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.226 336 G C 0.023 175.005 174.900 0.136 0.000 0.992 336 G CA -0.251 44.938 45.100 0.147 0.000 0.632 336 G HN 0.627 nan 8.290 nan 0.000 0.511 337 I N 0.954 121.542 120.570 0.030 0.000 2.493 337 I HA 0.455 4.624 4.170 -0.001 0.000 0.298 337 I C 0.887 176.991 176.117 -0.023 0.000 0.998 337 I CA -1.130 60.160 61.300 -0.016 0.000 1.137 337 I CB 1.775 39.673 38.000 -0.170 0.000 1.310 337 I HN 0.126 nan 8.210 nan 0.000 0.445 338 C N 3.121 122.411 119.300 -0.016 0.000 2.403 338 C HA 0.223 4.682 4.460 -0.001 0.000 0.361 338 C C 0.679 175.651 174.990 -0.029 0.000 1.274 338 C CA -0.663 58.348 59.018 -0.012 0.000 2.433 338 C CB 0.689 28.430 27.740 0.000 0.000 2.323 338 C HN 0.686 nan 8.230 nan 0.000 0.614 339 K N 1.084 121.478 120.400 -0.010 0.000 2.312 339 K HA 0.395 4.714 4.320 -0.001 0.000 0.287 339 K C -0.503 176.105 176.600 0.012 0.000 1.062 339 K CA -0.118 56.164 56.287 -0.007 0.000 0.934 339 K CB 0.573 33.076 32.500 0.005 0.000 1.027 339 K HN 0.558 nan 8.250 nan 0.000 0.478 340 V N 5.004 124.921 119.914 0.005 0.000 2.732 340 V HA 0.081 4.200 4.120 -0.001 0.000 0.297 340 V C -0.450 175.731 176.094 0.145 0.000 1.060 340 V CA -0.487 61.848 62.300 0.058 0.000 1.038 340 V CB 1.109 32.940 31.823 0.013 0.000 1.003 340 V HN 0.846 nan 8.190 nan 0.000 0.481 341 H N 8.601 127.731 119.070 0.100 0.000 2.761 341 H HA 0.400 4.956 4.556 -0.001 0.000 0.284 341 H C -1.800 173.650 175.328 0.203 0.000 1.105 341 H CA -2.223 53.898 56.048 0.122 0.000 1.352 341 H CB 1.521 31.354 29.762 0.118 0.000 1.423 341 H HN 0.522 nan 8.280 nan 0.000 0.464 342 P HA -0.254 nan 4.420 nan 0.000 0.217 342 P C 1.090 178.727 177.300 0.562 0.000 1.162 342 P CA 2.258 65.588 63.100 0.383 0.000 0.901 342 P CB 0.181 31.960 31.700 0.131 0.000 0.793 343 A N -1.016 122.131 122.820 0.544 0.000 1.930 343 A HA -0.056 4.264 4.320 -0.001 0.000 0.215 343 A C 2.220 180.021 177.584 0.362 0.000 1.176 343 A CA 1.040 53.312 52.037 0.392 0.000 0.632 343 A CB -1.350 17.797 19.000 0.245 0.000 0.819 343 A HN 0.156 nan 8.150 nan 0.000 0.445 344 L N -0.619 120.630 121.223 0.043 0.000 2.418 344 L HA 0.103 4.443 4.340 -0.001 0.000 0.218 344 L C 0.721 177.774 176.870 0.305 0.000 1.125 344 L CA 1.281 56.089 54.840 -0.054 0.000 0.835 344 L CB -0.851 40.886 42.059 -0.537 0.000 0.953 344 L HN 0.624 nan 8.230 nan 0.000 0.454 345 N N -0.568 118.402 118.700 0.451 0.000 2.758 345 N HA -0.172 4.567 4.740 -0.001 0.000 0.248 345 N C -0.803 174.952 175.510 0.408 0.000 1.076 345 N CA 0.936 54.291 53.050 0.509 0.000 0.696 345 N CB -1.293 37.627 38.487 0.721 0.000 0.979 345 N HN 0.253 nan 8.380 nan 0.000 0.550 346 V N -3.281 116.794 119.914 0.268 0.000 3.188 346 V HA 0.835 4.954 4.120 -0.001 0.000 0.305 346 V C 0.539 176.719 176.094 0.143 0.000 1.232 346 V CA -0.461 61.953 62.300 0.190 0.000 1.043 346 V CB 1.416 33.327 31.823 0.147 0.000 1.068 346 V HN 0.536 nan 8.190 nan 0.000 0.439 347 S N 0.381 116.129 115.700 0.081 0.000 2.572 347 S HA 0.162 4.631 4.470 -0.001 0.000 0.279 347 S C 1.404 176.063 174.600 0.099 0.000 1.341 347 S CA 0.441 58.680 58.200 0.065 0.000 1.043 347 S CB 0.897 64.110 63.200 0.021 0.000 0.887 347 S HN 1.880 nan 8.310 nan 0.000 0.516 348 T N 0.209 114.825 114.554 0.103 0.000 2.803 348 T HA -0.219 4.130 4.350 -0.001 0.000 0.269 348 T C 1.777 176.522 174.700 0.076 0.000 1.052 348 T CA 1.210 63.379 62.100 0.115 0.000 1.136 348 T CB -0.511 68.400 68.868 0.073 0.000 0.864 348 T HN 0.731 nan 8.240 nan 0.000 0.467 349 R N 1.106 121.634 120.500 0.045 0.000 2.096 349 R HA -0.146 4.193 4.340 -0.001 0.000 0.240 349 R C 2.344 178.656 176.300 0.019 0.000 1.139 349 R CA 2.126 58.242 56.100 0.025 0.000 0.952 349 R CB -0.940 29.368 30.300 0.014 0.000 0.854 349 R HN 0.453 nan 8.270 nan 0.000 0.436 350 T N 0.255 114.823 114.554 0.023 0.000 2.821 350 T HA -0.112 4.237 4.350 -0.001 0.000 0.267 350 T C 1.838 176.547 174.700 0.015 0.000 1.046 350 T CA 1.554 63.660 62.100 0.010 0.000 1.139 350 T CB -0.192 68.683 68.868 0.012 0.000 0.871 350 T HN 0.529 nan 8.240 nan 0.000 0.454 351 S N 1.499 117.236 115.700 0.063 0.000 2.423 351 S HA -0.055 4.415 4.470 -0.001 0.000 0.231 351 S C 1.801 176.433 174.600 0.052 0.000 1.014 351 S CA 0.878 59.132 58.200 0.089 0.000 0.965 351 S CB -0.298 63.051 63.200 0.247 0.000 0.785 351 S HN 0.550 nan 8.310 nan 0.000 0.495 352 E N 0.546 120.768 120.200 0.036 0.000 2.170 352 E HA 0.096 4.446 4.350 -0.001 0.000 0.191 352 E C 2.319 178.889 176.600 -0.050 0.000 0.981 352 E CA 0.041 56.443 56.400 0.004 0.000 0.830 352 E CB -0.045 29.665 29.700 0.017 0.000 0.775 352 E HN 0.207 nan 8.360 nan 0.000 0.470 353 R N 1.072 121.542 120.500 -0.051 0.000 2.096 353 R HA -0.133 4.206 4.340 -0.001 0.000 0.235 353 R C 2.212 178.419 176.300 -0.154 0.000 1.127 353 R CA 0.910 56.964 56.100 -0.078 0.000 0.968 353 R CB -0.511 29.757 30.300 -0.054 0.000 0.861 353 R HN 0.221 nan 8.270 nan 0.000 0.440 354 L N 0.777 121.891 121.223 -0.182 0.000 2.156 354 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 354 L C 2.617 179.148 176.870 -0.565 0.000 1.095 354 L CA 1.671 56.295 54.840 -0.361 0.000 0.770 354 L CB -0.573 41.319 42.059 -0.278 0.000 0.914 354 L HN -0.084 nan 8.230 nan 0.000 0.439 355 R N -0.420 119.890 120.500 -0.316 0.000 2.092 355 R HA -0.122 4.217 4.340 -0.001 0.000 0.231 355 R C 1.942 178.114 176.300 -0.214 0.000 1.119 355 R CA 1.702 57.659 56.100 -0.239 0.000 0.970 355 R CB -1.145 29.114 30.300 -0.068 0.000 0.864 355 R HN 0.640 nan 8.270 nan 0.000 0.440 356 D N 0.451 120.736 120.400 -0.192 0.000 2.097 356 D HA -0.082 4.557 4.640 -0.001 0.000 0.195 356 D C 2.093 178.243 176.300 -0.249 0.000 0.989 356 D CA 1.553 55.458 54.000 -0.159 0.000 0.827 356 D CB -0.433 40.296 40.800 -0.117 0.000 0.966 356 D HN 0.296 nan 8.370 nan 0.000 0.456 357 L N 0.325 121.318 121.223 -0.383 0.000 2.043 357 L HA -0.239 4.100 4.340 -0.001 0.000 0.212 357 L C 2.384 178.692 176.870 -0.937 0.000 1.075 357 L CA 1.450 55.902 54.840 -0.647 0.000 0.752 357 L CB -0.325 41.313 42.059 -0.702 0.000 0.891 357 L HN 0.252 nan 8.230 nan 0.000 0.432 358 H N -1.792 116.841 119.070 -0.727 0.000 2.389 358 H HA -0.165 4.390 4.556 -0.001 0.000 0.299 358 H C 2.489 177.686 175.328 -0.218 0.000 1.081 358 H CA 0.942 56.687 56.048 -0.505 0.000 1.345 358 H CB 0.143 29.738 29.762 -0.280 0.000 1.393 358 H HN 0.480 nan 8.280 nan 0.000 0.520 359 Q N 1.107 120.875 119.800 -0.052 0.000 2.079 359 Q HA -0.165 4.175 4.340 -0.001 0.000 0.200 359 Q C 2.462 178.468 176.000 0.009 0.000 0.974 359 Q CA 1.747 57.547 55.803 -0.005 0.000 0.840 359 Q CB -0.992 27.736 28.738 -0.017 0.000 0.898 359 Q HN 0.620 nan 8.270 nan 0.000 0.430 360 S N -1.163 114.508 115.700 -0.048 0.000 2.419 360 S HA -0.145 4.324 4.470 -0.001 0.000 0.233 360 S C 1.796 176.503 174.600 0.179 0.000 1.016 360 S CA 1.250 59.465 58.200 0.025 0.000 0.974 360 S CB -0.515 62.676 63.200 -0.015 0.000 0.786 360 S HN 0.764 nan 8.310 nan 0.000 0.492 361 W N 2.289 123.614 121.300 0.041 0.000 2.453 361 W HA 0.233 4.892 4.660 -0.001 0.000 0.289 361 W C 3.101 179.627 176.519 0.011 0.000 1.215 361 W CA 0.588 57.947 57.345 0.023 0.000 1.297 361 W CB -1.194 28.277 29.460 0.018 0.000 1.113 361 W HN 0.565 nan 8.180 nan 0.000 0.551 362 K N 0.585 121.129 120.400 0.239 0.000 2.281 362 K HA -0.089 4.230 4.320 -0.001 0.000 0.203 362 K C 1.181 177.840 176.600 0.099 0.000 1.046 362 K CA 1.790 58.159 56.287 0.137 0.000 0.938 362 K CB -1.392 31.166 32.500 0.096 0.000 0.737 362 K HN 0.347 nan 8.250 nan 0.000 0.458 363 T N 0.000 114.615 114.554 0.102 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.144 62.100 0.073 0.000 1.349 363 T CB 0.000 68.903 68.868 0.058 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658