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 1n4q_1_H 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 0.000 176.911 176.870 0.069 0.000 1.165 18 L CA 0.000 54.864 54.840 0.040 0.000 0.813 18 L CB 0.000 42.075 42.059 0.026 0.000 0.961 19 D N -0.536 119.905 120.400 0.069 0.000 2.442 19 D HA 0.402 5.042 4.640 -0.000 0.000 0.254 19 D C -0.442 175.968 176.300 0.184 0.000 1.069 19 D CA -0.434 53.637 54.000 0.119 0.000 1.017 19 D CB 1.043 41.897 40.800 0.089 0.000 1.172 19 D HN 0.200 nan 8.370 nan 0.000 0.561 20 F N 0.631 120.621 119.950 0.066 0.000 2.434 20 F HA 0.232 4.759 4.527 -0.000 0.000 0.358 20 F C -0.350 175.483 175.800 0.055 0.000 1.136 20 F CA -1.180 56.891 58.000 0.117 0.000 1.157 20 F CB 0.144 39.229 39.000 0.142 0.000 1.167 20 F HN 0.083 nan 8.300 nan 0.000 0.539 21 L N 7.801 128.770 121.223 -0.423 0.000 2.416 21 L HA 0.154 4.494 4.340 -0.000 0.000 0.243 21 L C 1.911 178.243 176.870 -0.898 0.000 1.373 21 L CA 0.434 54.922 54.840 -0.585 0.000 1.227 21 L CB -1.413 40.304 42.059 -0.570 0.000 1.428 21 L HN 0.688 nan 8.230 nan 0.000 0.425 22 R N 0.677 120.666 120.500 -0.851 0.000 2.133 22 R HA -0.222 4.118 4.340 -0.000 0.000 0.245 22 R C 1.308 177.411 176.300 -0.328 0.000 1.137 22 R CA 2.298 58.028 56.100 -0.617 0.000 0.947 22 R CB 0.147 30.338 30.300 -0.182 0.000 0.865 22 R HN 0.511 nan 8.270 nan 0.000 0.437 23 D N -0.143 120.105 120.400 -0.255 0.000 2.104 23 D HA -0.183 4.457 4.640 -0.000 0.000 0.194 23 D C 2.091 178.263 176.300 -0.213 0.000 0.994 23 D CA 1.302 55.200 54.000 -0.169 0.000 0.830 23 D CB -0.301 40.420 40.800 -0.132 0.000 0.959 23 D HN 0.375 nan 8.370 nan 0.000 0.452 24 R N -0.071 120.217 120.500 -0.354 0.000 2.105 24 R HA -0.136 4.204 4.340 -0.000 0.000 0.239 24 R C 2.246 178.340 176.300 -0.343 0.000 1.135 24 R CA 1.005 56.882 56.100 -0.372 0.000 0.967 24 R CB -0.303 29.693 30.300 -0.506 0.000 0.861 24 R HN 0.419 nan 8.270 nan 0.000 0.442 25 H N -0.423 118.482 119.070 -0.274 0.000 2.428 25 H HA -0.011 4.545 4.556 -0.000 0.000 0.296 25 H C 2.254 177.479 175.328 -0.172 0.000 1.062 25 H CA 0.958 56.818 56.048 -0.314 0.000 1.350 25 H CB -0.217 29.357 29.762 -0.314 0.000 1.403 25 H HN -0.009 nan 8.280 nan 0.000 0.533 26 V N 0.785 120.728 119.914 0.049 0.000 2.343 26 V HA -0.257 3.862 4.120 -0.000 0.000 0.247 26 V C 2.755 178.912 176.094 0.105 0.000 1.051 26 V CA 1.790 64.172 62.300 0.136 0.000 1.036 26 V CB -0.460 31.410 31.823 0.077 0.000 0.654 26 V HN 0.235 nan 8.190 nan 0.000 0.451 27 R N -1.104 119.410 120.500 0.023 0.000 2.075 27 R HA -0.085 4.255 4.340 -0.000 0.000 0.232 27 R C 2.037 178.346 176.300 0.015 0.000 1.126 27 R CA 1.610 57.712 56.100 0.003 0.000 0.963 27 R CB -1.245 29.032 30.300 -0.040 0.000 0.858 27 R HN 0.728 nan 8.270 nan 0.000 0.435 28 F N 0.458 120.319 119.950 -0.149 0.000 2.091 28 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 28 F C 1.897 177.634 175.800 -0.105 0.000 1.103 28 F CA 1.805 59.694 58.000 -0.185 0.000 1.228 28 F CB -0.388 38.432 39.000 -0.301 0.000 0.984 28 F HN 0.149 nan 8.300 nan 0.000 0.477 29 F N 0.225 120.316 119.950 0.234 0.000 2.234 29 F HA -0.211 4.316 4.527 -0.000 0.000 0.299 29 F C 2.516 178.285 175.800 -0.050 0.000 1.087 29 F CA 0.945 59.005 58.000 0.101 0.000 1.340 29 F CB -0.479 38.597 39.000 0.126 0.000 1.031 29 F HN 0.045 nan 8.300 nan 0.000 0.500 30 Q N 0.130 120.007 119.800 0.128 0.000 2.084 30 Q HA -0.204 4.136 4.340 -0.000 0.000 0.202 30 Q C 2.212 178.171 176.000 -0.069 0.000 0.978 30 Q CA 1.322 57.135 55.803 0.016 0.000 0.844 30 Q CB -0.283 28.455 28.738 -0.000 0.000 0.898 30 Q HN 0.381 nan 8.270 nan 0.000 0.426 31 R N 0.012 120.436 120.500 -0.127 0.000 2.091 31 R HA -0.140 4.200 4.340 -0.000 0.000 0.238 31 R C 2.499 178.657 176.300 -0.237 0.000 1.136 31 R CA 1.691 57.669 56.100 -0.204 0.000 0.959 31 R CB -0.451 29.678 30.300 -0.284 0.000 0.856 31 R HN 0.299 nan 8.270 nan 0.000 0.437 32 C N 0.174 119.319 119.300 -0.258 0.000 2.413 32 C HA -0.065 4.395 4.460 -0.000 0.000 0.276 32 C C 2.244 177.139 174.990 -0.158 0.000 1.248 32 C CA 0.340 59.228 59.018 -0.216 0.000 1.742 32 C CB -0.792 26.892 27.740 -0.093 0.000 2.017 32 C HN 0.406 nan 8.230 nan 0.000 0.481 33 L N 0.739 121.885 121.223 -0.129 0.000 2.362 33 L HA -0.072 4.268 4.340 -0.000 0.000 0.219 33 L C 2.311 179.061 176.870 -0.201 0.000 1.134 33 L CA 1.579 56.318 54.840 -0.168 0.000 0.807 33 L CB -1.463 40.511 42.059 -0.141 0.000 0.927 33 L HN 0.578 nan 8.230 nan 0.000 0.447 34 Q N -1.381 118.315 119.800 -0.172 0.000 1.962 34 Q HA 0.128 4.468 4.340 -0.000 0.000 0.204 34 Q C -0.067 175.835 176.000 -0.164 0.000 0.979 34 Q CA 0.577 56.282 55.803 -0.164 0.000 0.847 34 Q CB 0.339 28.996 28.738 -0.135 0.000 0.906 34 Q HN 0.147 nan 8.270 nan 0.000 0.458 35 V N 1.012 120.831 119.914 -0.158 0.000 2.841 35 V HA 0.385 4.505 4.120 -0.000 0.000 0.310 35 V C -1.131 174.860 176.094 -0.172 0.000 1.090 35 V CA -0.631 61.585 62.300 -0.140 0.000 0.930 35 V CB 2.172 33.931 31.823 -0.107 0.000 1.014 35 V HN 0.218 nan 8.190 nan 0.000 0.425 36 L N 4.618 125.749 121.223 -0.153 0.000 2.346 36 L HA 0.623 4.963 4.340 -0.000 0.000 0.274 36 L C -2.362 174.456 176.870 -0.085 0.000 1.007 36 L CA -1.753 52.956 54.840 -0.218 0.000 0.818 36 L CB 2.047 43.981 42.059 -0.208 0.000 1.284 36 L HN 0.446 nan 8.230 nan 0.000 0.424 37 P HA 0.173 nan 4.420 nan 0.000 0.272 37 P C 0.686 178.134 177.300 0.246 0.000 1.223 37 P CA -0.214 62.968 63.100 0.137 0.000 0.784 37 P CB 0.651 32.493 31.700 0.237 0.000 0.923 38 E N 1.200 121.486 120.200 0.144 0.000 2.333 38 E HA -0.265 4.085 4.350 -0.000 0.000 0.200 38 E C 2.005 178.674 176.600 0.115 0.000 1.010 38 E CA 2.088 58.556 56.400 0.112 0.000 0.841 38 E CB -1.257 28.483 29.700 0.067 0.000 0.757 38 E HN 0.541 nan 8.360 nan 0.000 0.508 39 R N -0.522 120.060 120.500 0.138 0.000 2.339 39 R HA 0.135 4.474 4.340 -0.000 0.000 0.199 39 R C 1.231 177.369 176.300 -0.271 0.000 1.018 39 R CA 1.101 57.161 56.100 -0.068 0.000 1.036 39 R CB -0.899 29.305 30.300 -0.160 0.000 0.899 39 R HN 0.697 nan 8.270 nan 0.000 0.473 40 Y N -0.168 120.153 120.300 0.034 0.000 2.696 40 Y HA 0.143 4.693 4.550 -0.000 0.000 0.260 40 Y C 2.199 178.121 175.900 0.038 0.000 1.165 40 Y CA -0.320 57.806 58.100 0.043 0.000 1.189 40 Y CB 0.209 38.694 38.460 0.043 0.000 1.180 40 Y HN 0.309 nan 8.280 nan 0.000 0.538 41 S N -0.918 114.854 115.700 0.120 0.000 2.419 41 S HA -0.211 4.258 4.470 -0.000 0.000 0.233 41 S C 1.995 176.627 174.600 0.054 0.000 1.016 41 S CA 1.291 59.540 58.200 0.082 0.000 0.974 41 S CB -0.693 62.541 63.200 0.056 0.000 0.786 41 S HN 0.472 nan 8.310 nan 0.000 0.492 42 S N 1.309 117.035 115.700 0.043 0.000 2.595 42 S HA 0.178 4.648 4.470 -0.000 0.000 0.235 42 S C 1.311 175.935 174.600 0.040 0.000 0.974 42 S CA 0.407 58.625 58.200 0.029 0.000 0.942 42 S CB -0.682 62.532 63.200 0.024 0.000 0.766 42 S HN 0.583 nan 8.310 nan 0.000 0.536 43 L N 0.307 121.573 121.223 0.072 0.000 2.693 43 L HA 0.335 4.675 4.340 -0.000 0.000 0.235 43 L C 2.292 179.186 176.870 0.040 0.000 1.127 43 L CA 0.095 54.982 54.840 0.079 0.000 0.914 43 L CB -0.121 42.029 42.059 0.151 0.000 1.193 43 L HN 0.192 nan 8.230 nan 0.000 0.502 44 E N 1.437 121.648 120.200 0.018 0.000 2.065 44 E HA -0.279 4.071 4.350 -0.000 0.000 0.201 44 E C 2.027 178.584 176.600 -0.072 0.000 1.016 44 E CA 2.507 58.908 56.400 0.001 0.000 0.818 44 E CB -0.224 29.468 29.700 -0.013 0.000 0.749 44 E HN 0.417 nan 8.360 nan 0.000 0.453 45 T N -2.347 112.068 114.554 -0.232 0.000 3.163 45 T HA -0.002 4.348 4.350 -0.000 0.000 0.260 45 T C 1.107 175.696 174.700 -0.185 0.000 1.156 45 T CA 0.796 62.678 62.100 -0.364 0.000 1.072 45 T CB -0.368 68.162 68.868 -0.563 0.000 0.937 45 T HN 0.154 nan 8.240 nan 0.000 0.528 46 S N -0.731 114.910 115.700 -0.099 0.000 2.902 46 S HA 0.391 4.861 4.470 -0.000 0.000 0.250 46 S C 1.188 175.781 174.600 -0.011 0.000 1.046 46 S CA -0.939 57.208 58.200 -0.088 0.000 1.069 46 S CB 0.096 63.245 63.200 -0.084 0.000 0.967 46 S HN 0.346 nan 8.310 nan 0.000 0.530 47 R N 0.193 120.728 120.500 0.058 0.000 2.127 47 R HA 0.031 4.371 4.340 -0.000 0.000 0.238 47 R C 1.917 178.321 176.300 0.174 0.000 1.134 47 R CA 1.268 57.451 56.100 0.138 0.000 0.975 47 R CB -0.452 29.991 30.300 0.238 0.000 0.865 47 R HN 0.400 nan 8.270 nan 0.000 0.447 48 L N 0.917 122.217 121.223 0.128 0.000 2.131 48 L HA -0.155 4.185 4.340 -0.000 0.000 0.210 48 L C 2.307 179.136 176.870 -0.068 0.000 1.092 48 L CA 2.257 57.143 54.840 0.076 0.000 0.759 48 L CB -0.806 41.198 42.059 -0.091 0.000 0.903 48 L HN 0.286 nan 8.230 nan 0.000 0.435 49 T N -3.664 110.788 114.554 -0.170 0.000 2.985 49 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 49 T C 1.919 176.310 174.700 -0.515 0.000 1.076 49 T CA 0.865 62.731 62.100 -0.390 0.000 1.135 49 T CB -0.377 68.254 68.868 -0.396 0.000 0.890 49 T HN 0.183 nan 8.240 nan 0.000 0.480 50 I N 2.233 122.691 120.570 -0.187 0.000 2.353 50 I HA 0.080 4.250 4.170 -0.000 0.000 0.248 50 I C 3.095 179.186 176.117 -0.043 0.000 1.119 50 I CA 0.977 62.266 61.300 -0.018 0.000 1.417 50 I CB -1.747 36.306 38.000 0.088 0.000 1.078 50 I HN 0.386 nan 8.210 nan 0.000 0.421 51 A N 0.906 123.704 122.820 -0.037 0.000 1.902 51 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 51 A C 2.308 179.802 177.584 -0.149 0.000 1.181 51 A CA 1.437 53.446 52.037 -0.048 0.000 0.623 51 A CB -1.121 17.947 19.000 0.113 0.000 0.818 51 A HN 0.383 nan 8.150 nan 0.000 0.443 52 F N 0.045 119.789 119.950 -0.343 0.000 2.069 52 F HA -0.221 4.306 4.527 -0.000 0.000 0.298 52 F C 2.000 177.462 175.800 -0.562 0.000 1.113 52 F CA 1.862 59.574 58.000 -0.480 0.000 1.214 52 F CB -0.590 38.033 39.000 -0.627 0.000 0.978 52 F HN 0.259 nan 8.300 nan 0.000 0.474 53 F N 0.269 119.839 119.950 -0.633 0.000 2.120 53 F HA -0.265 4.262 4.527 -0.000 0.000 0.300 53 F C 2.604 177.825 175.800 -0.964 0.000 1.095 53 F CA 0.666 58.102 58.000 -0.940 0.000 1.249 53 F CB -0.856 37.944 39.000 -0.333 0.000 0.995 53 F HN 0.172 nan 8.300 nan 0.000 0.480 54 A N 0.382 122.939 122.820 -0.439 0.000 1.872 54 A HA -0.068 4.252 4.320 -0.000 0.000 0.214 54 A C 2.137 179.326 177.584 -0.657 0.000 1.187 54 A CA 1.012 52.712 52.037 -0.561 0.000 0.614 54 A CB -0.939 17.989 19.000 -0.120 0.000 0.826 54 A HN 0.323 nan 8.150 nan 0.000 0.442 55 L N -0.850 120.086 121.223 -0.478 0.000 1.994 55 L HA -0.146 4.194 4.340 -0.000 0.000 0.208 55 L C 2.895 179.483 176.870 -0.469 0.000 1.071 55 L CA 1.619 56.231 54.840 -0.380 0.000 0.745 55 L CB -0.568 41.328 42.059 -0.272 0.000 0.892 55 L HN 0.462 nan 8.230 nan 0.000 0.431 56 S N -0.105 115.161 115.700 -0.724 0.000 2.399 56 S HA -0.126 4.344 4.470 -0.000 0.000 0.231 56 S C 1.946 176.306 174.600 -0.400 0.000 1.022 56 S CA 1.295 59.094 58.200 -0.668 0.000 0.983 56 S CB -0.374 62.034 63.200 -1.321 0.000 0.803 56 S HN 0.541 nan 8.310 nan 0.000 0.480 57 G N 1.233 109.655 108.800 -0.631 0.000 2.402 57 G HA2 -0.063 3.897 3.960 -0.000 0.000 0.216 57 G HA3 -0.063 3.897 3.960 -0.000 0.000 0.216 57 G C 1.391 176.131 174.900 -0.266 0.000 1.162 57 G CA 0.658 45.445 45.100 -0.521 0.000 0.777 57 G HN 0.508 nan 8.290 nan 0.000 0.539 58 L N 0.383 121.404 121.223 -0.337 0.000 2.093 58 L HA -0.047 4.293 4.340 -0.000 0.000 0.208 58 L C 2.563 179.416 176.870 -0.028 0.000 1.085 58 L CA 1.233 56.048 54.840 -0.040 0.000 0.755 58 L CB -0.280 41.748 42.059 -0.052 0.000 0.904 58 L HN 0.178 nan 8.230 nan 0.000 0.435 59 D N 0.121 120.463 120.400 -0.096 0.000 2.117 59 D HA -0.244 4.396 4.640 -0.000 0.000 0.197 59 D C 2.134 178.423 176.300 -0.018 0.000 0.987 59 D CA 1.372 55.337 54.000 -0.058 0.000 0.829 59 D CB 0.077 40.822 40.800 -0.091 0.000 0.961 59 D HN 0.029 nan 8.370 nan 0.000 0.460 60 M N -0.298 119.290 119.600 -0.021 0.000 2.279 60 M HA 0.040 4.519 4.480 -0.000 0.000 0.264 60 M C 1.609 177.940 176.300 0.051 0.000 1.062 60 M CA 1.015 56.315 55.300 0.000 0.000 1.099 60 M CB -0.075 32.503 32.600 -0.036 0.000 1.394 60 M HN 0.075 nan 8.290 nan 0.000 0.426 61 L N -1.363 119.919 121.223 0.098 0.000 2.607 61 L HA 0.099 4.439 4.340 -0.000 0.000 0.228 61 L C 0.166 177.098 176.870 0.102 0.000 1.123 61 L CA -0.122 54.809 54.840 0.151 0.000 0.890 61 L CB -0.304 41.895 42.059 0.234 0.000 1.103 61 L HN 0.248 nan 8.230 nan 0.000 0.468 62 D N 0.284 120.721 120.400 0.062 0.000 2.705 62 D HA -0.192 4.448 4.640 -0.000 0.000 0.240 62 D C 0.235 176.561 176.300 0.044 0.000 1.137 62 D CA 0.737 54.763 54.000 0.043 0.000 0.677 62 D CB -0.795 40.032 40.800 0.045 0.000 1.049 62 D HN 0.205 nan 8.370 nan 0.000 0.427 63 S N -0.384 115.342 115.700 0.044 0.000 2.952 63 S HA 0.205 4.675 4.470 -0.000 0.000 0.251 63 S C 1.583 176.197 174.600 0.023 0.000 1.021 63 S CA -0.584 57.641 58.200 0.042 0.000 1.067 63 S CB 0.239 63.481 63.200 0.070 0.000 1.002 63 S HN 0.386 nan 8.310 nan 0.000 0.574 64 L N 2.348 123.575 121.223 0.005 0.000 2.353 64 L HA -0.154 4.186 4.340 -0.000 0.000 0.220 64 L C 2.442 179.309 176.870 -0.004 0.000 1.133 64 L CA 1.279 56.112 54.840 -0.011 0.000 0.798 64 L CB -0.351 41.695 42.059 -0.020 0.000 0.922 64 L HN 0.526 nan 8.230 nan 0.000 0.445 65 D N 0.249 120.651 120.400 0.004 0.000 2.144 65 D HA -0.176 4.463 4.640 -0.000 0.000 0.199 65 D C 1.782 178.083 176.300 0.001 0.000 0.984 65 D CA 1.617 55.619 54.000 0.004 0.000 0.834 65 D CB -0.573 40.231 40.800 0.007 0.000 0.955 65 D HN 0.375 nan 8.370 nan 0.000 0.465 66 V N -0.266 119.650 119.914 0.003 0.000 3.488 66 V HA 0.059 4.179 4.120 -0.000 0.000 0.273 66 V C 0.814 176.902 176.094 -0.009 0.000 1.209 66 V CA 0.438 62.738 62.300 -0.000 0.000 1.179 66 V CB -1.473 30.355 31.823 0.008 0.000 0.842 66 V HN 0.264 nan 8.190 nan 0.000 0.515 67 V N -2.476 117.430 119.914 -0.012 0.000 3.040 67 V HA 0.596 4.716 4.120 -0.000 0.000 0.312 67 V C -0.247 175.839 176.094 -0.013 0.000 1.115 67 V CA -0.966 61.321 62.300 -0.021 0.000 0.998 67 V CB 1.910 33.714 31.823 -0.031 0.000 1.042 67 V HN 0.251 nan 8.190 nan 0.000 0.433 68 N N 2.353 121.045 118.700 -0.014 0.000 2.555 68 N HA 0.224 4.964 4.740 -0.000 0.000 0.244 68 N C 0.909 176.428 175.510 0.015 0.000 1.114 68 N CA -0.019 53.031 53.050 0.001 0.000 0.963 68 N CB 0.753 39.241 38.487 0.000 0.000 1.276 68 N HN 0.824 nan 8.380 nan 0.000 0.510 69 K N 1.281 121.692 120.400 0.018 0.000 2.127 69 K HA -0.171 4.149 4.320 -0.000 0.000 0.208 69 K C 0.680 177.316 176.600 0.060 0.000 1.047 69 K CA 1.313 57.618 56.287 0.030 0.000 0.927 69 K CB 0.268 32.783 32.500 0.025 0.000 0.716 69 K HN 0.488 nan 8.250 nan 0.000 0.450 70 D N 0.902 121.339 120.400 0.062 0.000 2.149 70 D HA -0.113 4.527 4.640 -0.000 0.000 0.201 70 D C 1.523 177.892 176.300 0.115 0.000 0.972 70 D CA 1.014 55.066 54.000 0.087 0.000 0.835 70 D CB -0.093 40.750 40.800 0.070 0.000 0.966 70 D HN 0.168 nan 8.370 nan 0.000 0.476 71 D N 0.820 121.276 120.400 0.093 0.000 2.084 71 D HA -0.082 4.558 4.640 -0.000 0.000 0.194 71 D C 2.355 178.761 176.300 0.177 0.000 0.990 71 D CA 0.452 54.520 54.000 0.114 0.000 0.826 71 D CB -0.254 40.576 40.800 0.051 0.000 0.971 71 D HN 0.272 nan 8.370 nan 0.000 0.453 72 I N 0.920 121.570 120.570 0.133 0.000 2.286 72 I HA -0.224 3.945 4.170 -0.000 0.000 0.248 72 I C 2.436 178.716 176.117 0.272 0.000 1.115 72 I CA 0.699 62.114 61.300 0.191 0.000 1.392 72 I CB -0.177 37.876 38.000 0.088 0.000 1.065 72 I HN -0.029 nan 8.210 nan 0.000 0.418 73 I N 0.475 121.162 120.570 0.196 0.000 2.286 73 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 73 I C 2.507 178.798 176.117 0.289 0.000 1.115 73 I CA 1.158 62.574 61.300 0.193 0.000 1.392 73 I CB -0.370 37.746 38.000 0.193 0.000 1.065 73 I HN 0.242 nan 8.210 nan 0.000 0.418 74 E N -0.093 120.295 120.200 0.313 0.000 2.106 74 E HA -0.251 4.099 4.350 -0.000 0.000 0.192 74 E C 1.715 178.529 176.600 0.357 0.000 0.984 74 E CA 1.105 57.706 56.400 0.336 0.000 0.806 74 E CB -0.468 29.438 29.700 0.343 0.000 0.750 74 E HN 0.607 nan 8.360 nan 0.000 0.458 75 W N 1.867 123.312 121.300 0.241 0.000 2.355 75 W HA -0.120 4.540 4.660 -0.000 0.000 0.309 75 W C 1.989 178.583 176.519 0.126 0.000 1.206 75 W CA 1.396 58.892 57.345 0.252 0.000 1.284 75 W CB -0.443 29.128 29.460 0.185 0.000 1.145 75 W HN -0.066 nan 8.180 nan 0.000 0.502 76 I N -0.592 120.003 120.570 0.041 0.000 2.179 76 I HA -0.364 3.806 4.170 -0.000 0.000 0.242 76 I C 2.083 178.119 176.117 -0.136 0.000 1.088 76 I CA 1.440 62.600 61.300 -0.234 0.000 1.357 76 I CB -0.881 37.025 38.000 -0.157 0.000 1.051 76 I HN -0.068 nan 8.210 nan 0.000 0.409 77 Y N 1.103 121.401 120.300 -0.003 0.000 2.421 77 Y HA -0.196 4.354 4.550 -0.000 0.000 0.292 77 Y C 2.902 178.658 175.900 -0.239 0.000 1.136 77 Y CA 1.287 59.362 58.100 -0.041 0.000 1.255 77 Y CB -0.576 37.866 38.460 -0.030 0.000 0.991 77 Y HN 0.269 nan 8.280 nan 0.000 0.552 78 S N -1.078 114.491 115.700 -0.218 0.000 2.522 78 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 78 S C 1.521 175.905 174.600 -0.361 0.000 0.986 78 S CA 0.606 58.535 58.200 -0.451 0.000 0.929 78 S CB -0.607 62.092 63.200 -0.836 0.000 0.769 78 S HN 0.482 nan 8.310 nan 0.000 0.529 79 L N 0.524 121.548 121.223 -0.331 0.000 2.567 79 L HA 0.271 4.611 4.340 -0.000 0.000 0.225 79 L C 1.300 177.952 176.870 -0.363 0.000 1.119 79 L CA -0.013 54.651 54.840 -0.293 0.000 0.871 79 L CB -0.186 41.702 42.059 -0.284 0.000 1.036 79 L HN 0.403 nan 8.230 nan 0.000 0.459 80 Q N 1.354 120.809 119.800 -0.575 0.000 2.296 80 Q HA 0.187 4.527 4.340 -0.000 0.000 0.262 80 Q C -0.732 174.947 176.000 -0.535 0.000 0.981 80 Q CA -0.240 54.958 55.803 -1.009 0.000 0.905 80 Q CB 1.404 29.516 28.738 -1.042 0.000 1.186 80 Q HN -0.020 nan 8.270 nan 0.000 0.399 81 V N 6.958 126.594 119.914 -0.463 0.000 2.339 81 V HA 0.183 4.303 4.120 -0.000 0.000 0.261 81 V C 0.170 176.121 176.094 -0.239 0.000 1.058 81 V CA -0.186 61.950 62.300 -0.272 0.000 0.897 81 V CB 0.156 31.864 31.823 -0.192 0.000 1.052 81 V HN 0.727 nan 8.190 nan 0.000 0.480 82 L N 7.859 128.961 121.223 -0.202 0.000 2.379 82 L HA 0.498 4.838 4.340 -0.000 0.000 0.269 82 L C -1.842 174.959 176.870 -0.116 0.000 1.084 82 L CA -1.845 52.900 54.840 -0.158 0.000 0.802 82 L CB 1.412 43.382 42.059 -0.147 0.000 1.175 82 L HN 0.382 nan 8.230 nan 0.000 0.448 83 P HA 0.066 nan 4.420 nan 0.000 0.271 83 P C -0.526 176.732 177.300 -0.070 0.000 1.218 83 P CA -0.336 62.718 63.100 -0.077 0.000 0.780 83 P CB 0.656 32.315 31.700 -0.068 0.000 0.901 84 T N -2.132 112.385 114.554 -0.061 0.000 2.754 84 T HA 0.302 4.652 4.350 -0.000 0.000 0.286 84 T C 1.728 176.398 174.700 -0.049 0.000 0.997 84 T CA 0.249 62.316 62.100 -0.054 0.000 0.982 84 T CB -0.238 68.601 68.868 -0.048 0.000 1.027 84 T HN 0.446 nan 8.240 nan 0.000 0.529 85 E N 1.166 121.339 120.200 -0.045 0.000 2.086 85 E HA -0.260 4.090 4.350 -0.000 0.000 0.205 85 E C 1.509 178.086 176.600 -0.038 0.000 1.027 85 E CA 1.989 58.365 56.400 -0.040 0.000 0.830 85 E CB -1.502 28.176 29.700 -0.036 0.000 0.751 85 E HN 0.978 nan 8.360 nan 0.000 0.456 86 D N -0.228 120.150 120.400 -0.037 0.000 2.338 86 D HA -0.054 4.586 4.640 -0.000 0.000 0.239 86 D C 0.258 176.536 176.300 -0.037 0.000 1.095 86 D CA 0.371 54.350 54.000 -0.035 0.000 0.888 86 D CB -0.637 40.143 40.800 -0.033 0.000 0.899 86 D HN 0.533 nan 8.370 nan 0.000 0.525 87 R N 0.026 120.501 120.500 -0.041 0.000 3.484 87 R HA -0.190 4.150 4.340 -0.000 0.000 0.260 87 R C 0.719 176.995 176.300 -0.041 0.000 1.053 87 R CA 0.907 56.982 56.100 -0.043 0.000 0.703 87 R CB -2.875 27.401 30.300 -0.041 0.000 1.089 87 R HN 0.465 nan 8.270 nan 0.000 0.459 88 S N -0.021 115.654 115.700 -0.041 0.000 2.548 88 S HA -0.040 4.430 4.470 -0.000 0.000 0.215 88 S C 1.046 175.620 174.600 -0.043 0.000 0.976 88 S CA 0.277 58.453 58.200 -0.040 0.000 0.908 88 S CB 0.114 63.291 63.200 -0.040 0.000 0.781 88 S HN 0.568 nan 8.310 nan 0.000 0.519 89 N N 1.312 119.984 118.700 -0.047 0.000 2.389 89 N HA 0.223 4.963 4.740 -0.000 0.000 0.260 89 N C 0.839 176.319 175.510 -0.050 0.000 1.191 89 N CA -0.365 52.655 53.050 -0.050 0.000 0.885 89 N CB -0.364 38.090 38.487 -0.054 0.000 1.162 89 N HN 0.323 nan 8.380 nan 0.000 0.512 90 L N 0.173 121.369 121.223 -0.046 0.000 2.042 90 L HA -0.142 4.198 4.340 -0.000 0.000 0.210 90 L C 0.864 177.711 176.870 -0.039 0.000 1.076 90 L CA 1.446 56.259 54.840 -0.044 0.000 0.749 90 L CB -0.239 41.796 42.059 -0.039 0.000 0.893 90 L HN 0.069 nan 8.230 nan 0.000 0.432 91 D N -0.263 120.116 120.400 -0.035 0.000 2.403 91 D HA -0.107 4.533 4.640 -0.000 0.000 0.227 91 D C 1.646 177.927 176.300 -0.032 0.000 0.995 91 D CA 0.836 54.819 54.000 -0.029 0.000 0.928 91 D CB -0.010 40.773 40.800 -0.028 0.000 0.887 91 D HN 0.243 nan 8.370 nan 0.000 0.529 92 R N -0.766 119.710 120.500 -0.040 0.000 2.508 92 R HA 0.220 4.560 4.340 -0.000 0.000 0.300 92 R C -0.187 176.081 176.300 -0.053 0.000 0.970 92 R CA -0.220 55.855 56.100 -0.042 0.000 1.102 92 R CB 0.527 30.800 30.300 -0.044 0.000 1.246 92 R HN 0.090 nan 8.270 nan 0.000 0.539 93 C N 0.408 119.674 119.300 -0.056 0.000 2.520 93 C HA 0.782 5.242 4.460 -0.000 0.000 0.376 93 C C 1.337 176.293 174.990 -0.056 0.000 1.268 93 C CA 0.078 59.050 59.018 -0.077 0.000 2.414 93 C CB 0.973 28.664 27.740 -0.082 0.000 2.521 93 C HN 0.764 nan 8.230 nan 0.000 0.618 94 G N 0.666 109.412 108.800 -0.090 0.000 2.366 94 G HA2 0.282 4.242 3.960 -0.000 0.000 0.190 94 G HA3 0.282 4.242 3.960 -0.000 0.000 0.190 94 G C -1.657 173.190 174.900 -0.089 0.000 1.299 94 G CA -0.510 44.603 45.100 0.022 0.000 1.056 94 G HN 0.422 nan 8.290 nan 0.000 0.468 95 F N 1.249 121.154 119.950 -0.075 0.000 2.561 95 F HA 0.769 5.296 4.527 -0.000 0.000 0.321 95 F C 0.874 176.629 175.800 -0.076 0.000 1.065 95 F CA -0.715 57.222 58.000 -0.104 0.000 0.934 95 F CB 2.114 41.026 39.000 -0.147 0.000 1.215 95 F HN 0.399 nan 8.300 nan 0.000 0.471 96 R N 0.097 120.626 120.500 0.048 0.000 2.532 96 R HA 0.472 4.812 4.340 -0.000 0.000 0.272 96 R C 1.040 177.361 176.300 0.036 0.000 1.032 96 R CA -0.258 55.867 56.100 0.041 0.000 1.089 96 R CB 0.567 30.848 30.300 -0.032 0.000 1.098 96 R HN 0.912 nan 8.270 nan 0.000 0.526 97 G N -0.234 108.608 108.800 0.071 0.000 2.511 97 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.217 97 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.217 97 G C 0.251 175.181 174.900 0.051 0.000 1.133 97 G CA 0.851 45.952 45.100 0.003 0.000 0.792 97 G HN 0.631 nan 8.290 nan 0.000 0.539 98 S N -1.914 113.869 115.700 0.138 0.000 2.671 98 S HA 0.322 4.792 4.470 -0.000 0.000 0.270 98 S C 0.401 175.100 174.600 0.165 0.000 1.166 98 S CA 0.509 58.816 58.200 0.179 0.000 0.868 98 S CB 0.627 63.995 63.200 0.280 0.000 1.190 98 S HN 0.514 nan 8.310 nan 0.000 0.494 99 S N 0.212 116.020 115.700 0.181 0.000 2.614 99 S HA 0.129 4.599 4.470 -0.000 0.000 0.230 99 S C 1.333 175.964 174.600 0.051 0.000 0.952 99 S CA 0.222 58.468 58.200 0.077 0.000 0.949 99 S CB -1.292 61.992 63.200 0.141 0.000 0.786 99 S HN 1.077 nan 8.310 nan 0.000 0.478 100 Y N 0.783 121.107 120.300 0.040 0.000 2.446 100 Y HA 0.056 4.606 4.550 -0.000 0.000 0.287 100 Y C 1.394 177.306 175.900 0.019 0.000 1.159 100 Y CA 0.338 58.459 58.100 0.035 0.000 1.297 100 Y CB -0.734 37.745 38.460 0.032 0.000 0.974 100 Y HN 0.317 nan 8.280 nan 0.000 0.557 101 L N 0.329 121.182 121.223 -0.616 0.000 2.418 101 L HA 0.175 4.515 4.340 -0.000 0.000 0.218 101 L C 1.855 178.632 176.870 -0.156 0.000 1.125 101 L CA 0.936 55.499 54.840 -0.462 0.000 0.835 101 L CB -0.566 41.100 42.059 -0.654 0.000 0.953 101 L HN 0.648 nan 8.230 nan 0.000 0.454 102 G N 0.783 109.529 108.800 -0.089 0.000 2.132 102 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 102 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 102 G C 0.220 175.128 174.900 0.014 0.000 0.989 102 G CA -0.302 44.799 45.100 0.002 0.000 0.676 102 G HN 0.261 nan 8.290 nan 0.000 0.522 103 I N 2.815 123.364 120.570 -0.033 0.000 2.556 103 I HA 0.212 4.382 4.170 -0.000 0.000 0.284 103 I C -0.888 175.239 176.117 0.018 0.000 1.114 103 I CA -1.696 59.596 61.300 -0.012 0.000 1.418 103 I CB 0.641 38.593 38.000 -0.079 0.000 1.394 103 I HN 0.004 nan 8.210 nan 0.000 0.552 104 P HA -0.097 nan 4.420 nan 0.000 0.262 104 P C -0.409 176.947 177.300 0.094 0.000 1.182 104 P CA -0.082 63.064 63.100 0.077 0.000 0.761 104 P CB 0.275 32.010 31.700 0.058 0.000 0.795 105 F N 3.846 123.801 119.950 0.008 0.000 2.549 105 F HA -0.027 4.500 4.527 -0.000 0.000 0.400 105 F C 0.513 176.316 175.800 0.005 0.000 1.011 105 F CA 0.778 58.787 58.000 0.015 0.000 1.148 105 F CB -0.150 38.876 39.000 0.044 0.000 0.993 105 F HN 0.325 nan 8.300 nan 0.000 0.540 106 N N 7.903 126.310 118.700 -0.489 0.000 2.621 106 N HA 0.285 5.025 4.740 -0.000 0.000 0.271 106 N C -2.931 172.303 175.510 -0.460 0.000 1.181 106 N CA -2.007 50.835 53.050 -0.346 0.000 0.805 106 N CB 1.323 39.706 38.487 -0.172 0.000 1.351 106 N HN 0.161 nan 8.380 nan 0.000 0.539 107 P HA 0.063 nan 4.420 nan 0.000 0.238 107 P C -0.682 176.511 177.300 -0.179 0.000 1.729 107 P CA 0.201 63.126 63.100 -0.292 0.000 1.055 107 P CB -0.574 31.044 31.700 -0.137 0.000 1.980 108 S N -0.694 114.897 115.700 -0.181 0.000 3.477 108 S HA -0.220 4.250 4.470 -0.000 0.000 0.371 108 S C 1.236 175.723 174.600 -0.188 0.000 0.965 108 S CA 1.548 59.641 58.200 -0.180 0.000 1.239 108 S CB -1.439 61.652 63.200 -0.182 0.000 0.918 108 S HN 0.789 nan 8.310 nan 0.000 0.498 109 K N 0.384 120.694 120.400 -0.150 0.000 2.786 109 K HA 0.567 4.887 4.320 -0.000 0.000 0.224 109 K C 0.803 177.345 176.600 -0.097 0.000 1.089 109 K CA 0.932 57.150 56.287 -0.115 0.000 1.162 109 K CB -1.291 31.159 32.500 -0.083 0.000 1.585 109 K HN 0.899 nan 8.250 nan 0.000 0.466 110 N N 1.172 119.824 118.700 -0.080 0.000 2.235 110 N HA 0.460 5.200 4.740 -0.000 0.000 0.231 110 N C -0.467 174.996 175.510 -0.078 0.000 1.330 110 N CA -0.253 52.757 53.050 -0.067 0.000 0.898 110 N CB -1.256 37.200 38.487 -0.052 0.000 1.151 110 N HN 0.753 nan 8.380 nan 0.000 0.472 111 P HA 0.510 nan 4.420 nan 0.000 0.300 111 P C 0.607 177.861 177.300 -0.077 0.000 1.294 111 P CA 1.081 64.138 63.100 -0.071 0.000 0.757 111 P CB -0.268 31.397 31.700 -0.058 0.000 1.377 112 G N -1.586 107.170 108.800 -0.074 0.000 2.322 112 G HA2 0.563 4.523 3.960 -0.000 0.000 0.309 112 G HA3 0.563 4.523 3.960 -0.000 0.000 0.309 112 G C 0.229 175.096 174.900 -0.054 0.000 1.121 112 G CA 0.920 45.975 45.100 -0.076 0.000 0.886 112 G HN 0.788 nan 8.290 nan 0.000 0.447 113 T N 1.165 115.691 114.554 -0.047 0.000 2.775 113 T HA 0.611 4.961 4.350 -0.000 0.000 0.287 113 T C 0.928 175.626 174.700 -0.004 0.000 0.909 113 T CA 0.232 62.317 62.100 -0.024 0.000 1.081 113 T CB -0.040 68.820 68.868 -0.014 0.000 0.891 113 T HN 1.265 nan 8.240 nan 0.000 0.544 114 A N 3.725 126.538 122.820 -0.011 0.000 2.598 114 A HA 0.400 4.720 4.320 -0.000 0.000 0.239 114 A C 0.320 177.930 177.584 0.042 0.000 1.032 114 A CA 0.329 52.365 52.037 -0.003 0.000 0.760 114 A CB -0.183 18.800 19.000 -0.029 0.000 0.946 114 A HN 0.988 nan 8.150 nan 0.000 0.512 115 H N 3.279 122.310 119.070 -0.066 0.000 3.042 115 H HA 0.335 4.891 4.556 -0.000 0.000 0.345 115 H C -2.393 172.880 175.328 -0.091 0.000 1.052 115 H CA -1.507 54.508 56.048 -0.054 0.000 1.311 115 H CB 1.920 31.657 29.762 -0.041 0.000 1.810 115 H HN 0.355 nan 8.280 nan 0.000 0.505 116 P HA -0.128 nan 4.420 nan 0.000 0.217 116 P C -0.064 176.990 177.300 -0.410 0.000 1.148 116 P CA 1.517 64.461 63.100 -0.260 0.000 0.834 116 P CB 0.088 31.574 31.700 -0.357 0.000 0.783 117 Y N -2.554 117.976 120.300 0.384 0.000 2.719 117 Y HA 0.278 4.828 4.550 -0.000 0.000 0.251 117 Y C 0.064 175.942 175.900 -0.038 0.000 1.159 117 Y CA -1.005 57.184 58.100 0.149 0.000 1.166 117 Y CB 0.012 38.562 38.460 0.150 0.000 1.219 117 Y HN -0.166 nan 8.280 nan 0.000 0.551 118 D N 1.522 121.913 120.400 -0.015 0.000 2.317 118 D HA 0.455 5.095 4.640 -0.000 0.000 0.234 118 D C -0.236 176.017 176.300 -0.078 0.000 1.112 118 D CA 0.074 53.970 54.000 -0.173 0.000 0.840 118 D CB 0.739 41.368 40.800 -0.286 0.000 1.078 118 D HN 0.159 nan 8.370 nan 0.000 0.486 119 S N 1.662 117.330 115.700 -0.053 0.000 2.625 119 S HA 0.814 5.284 4.470 -0.000 0.000 0.271 119 S C 0.247 174.839 174.600 -0.012 0.000 1.161 119 S CA -0.839 57.341 58.200 -0.033 0.000 0.820 119 S CB 1.070 64.265 63.200 -0.009 0.000 1.137 119 S HN 0.407 nan 8.310 nan 0.000 0.470 120 G N -0.024 108.768 108.800 -0.013 0.000 2.580 120 G HA2 0.490 4.450 3.960 -0.000 0.000 0.278 120 G HA3 0.490 4.450 3.960 -0.000 0.000 0.278 120 G C -0.836 174.106 174.900 0.070 0.000 1.212 120 G CA -0.306 44.812 45.100 0.029 0.000 0.939 120 G HN 0.866 nan 8.290 nan 0.000 0.513 121 H N 0.543 119.608 119.070 -0.009 0.000 2.744 121 H HA 0.232 4.788 4.556 -0.000 0.000 0.339 121 H C 1.046 176.332 175.328 -0.069 0.000 1.004 121 H CA -0.714 55.302 56.048 -0.053 0.000 1.257 121 H CB 1.830 31.576 29.762 -0.027 0.000 1.552 121 H HN 0.381 nan 8.280 nan 0.000 0.522 122 I N 3.929 124.359 120.570 -0.234 0.000 2.185 122 I HA -0.340 3.830 4.170 -0.000 0.000 0.246 122 I C 1.932 178.101 176.117 0.086 0.000 1.088 122 I CA 1.948 63.172 61.300 -0.127 0.000 1.347 122 I CB -0.084 37.734 38.000 -0.303 0.000 1.041 122 I HN 0.712 nan 8.210 nan 0.000 0.415 123 A N -0.200 122.803 122.820 0.306 0.000 2.066 123 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 123 A C 2.084 179.751 177.584 0.137 0.000 1.157 123 A CA 1.112 53.354 52.037 0.341 0.000 0.670 123 A CB -0.260 18.996 19.000 0.427 0.000 0.804 123 A HN 0.430 nan 8.150 nan 0.000 0.453 124 M N -1.037 118.639 119.600 0.126 0.000 2.357 124 M HA 0.008 4.487 4.480 -0.000 0.000 0.266 124 M C 2.010 178.257 176.300 -0.089 0.000 1.095 124 M CA 1.490 56.769 55.300 -0.035 0.000 1.156 124 M CB -1.894 30.713 32.600 0.011 0.000 1.365 124 M HN 0.310 nan 8.290 nan 0.000 0.447 125 T N 0.561 115.129 114.554 0.023 0.000 2.746 125 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 125 T C 1.692 176.288 174.700 -0.174 0.000 1.039 125 T CA 1.467 63.556 62.100 -0.018 0.000 1.142 125 T CB -0.446 68.478 68.868 0.093 0.000 0.866 125 T HN 0.351 nan 8.240 nan 0.000 0.444 126 Y N 3.039 123.218 120.300 -0.201 0.000 2.070 126 Y HA -0.205 4.345 4.550 -0.000 0.000 0.279 126 Y C 2.718 178.416 175.900 -0.336 0.000 1.134 126 Y CA 1.957 59.906 58.100 -0.252 0.000 1.113 126 Y CB -1.309 37.023 38.460 -0.213 0.000 0.981 126 Y HN 0.293 nan 8.280 nan 0.000 0.487 127 T N -1.890 112.072 114.554 -0.987 0.000 2.833 127 T HA -0.060 4.290 4.350 -0.000 0.000 0.269 127 T C 2.209 176.537 174.700 -0.621 0.000 1.054 127 T CA 1.171 62.615 62.100 -1.093 0.000 1.135 127 T CB -1.401 66.956 68.868 -0.852 0.000 0.869 127 T HN 0.454 nan 8.240 nan 0.000 0.466 128 G N 1.930 110.376 108.800 -0.590 0.000 2.453 128 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.215 128 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.215 128 G C 1.504 175.976 174.900 -0.712 0.000 1.201 128 G CA 0.755 45.419 45.100 -0.727 0.000 0.784 128 G HN 0.509 nan 8.290 nan 0.000 0.545 129 L N 0.600 121.409 121.223 -0.690 0.000 2.042 129 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 129 L C 3.113 179.832 176.870 -0.252 0.000 1.076 129 L CA 1.384 55.975 54.840 -0.415 0.000 0.749 129 L CB -0.499 41.414 42.059 -0.243 0.000 0.893 129 L HN 0.355 nan 8.230 nan 0.000 0.432 130 S N -0.945 114.593 115.700 -0.269 0.000 2.370 130 S HA -0.226 4.244 4.470 -0.000 0.000 0.226 130 S C 2.181 176.739 174.600 -0.071 0.000 1.033 130 S CA 1.608 59.724 58.200 -0.141 0.000 1.011 130 S CB -0.321 62.711 63.200 -0.279 0.000 0.852 130 S HN 0.506 nan 8.310 nan 0.000 0.457 131 C N 1.021 120.247 119.300 -0.123 0.000 2.429 131 C HA 0.060 4.520 4.460 -0.000 0.000 0.277 131 C C 2.535 177.462 174.990 -0.105 0.000 1.262 131 C CA 0.629 59.594 59.018 -0.088 0.000 1.733 131 C CB -1.561 26.119 27.740 -0.100 0.000 2.010 131 C HN 0.592 nan 8.230 nan 0.000 0.483 132 L N 0.339 121.463 121.223 -0.165 0.000 2.042 132 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 132 L C 2.385 179.224 176.870 -0.051 0.000 1.076 132 L CA 1.641 56.402 54.840 -0.131 0.000 0.749 132 L CB -0.544 41.388 42.059 -0.211 0.000 0.893 132 L HN 0.368 nan 8.230 nan 0.000 0.432 133 I N -0.253 120.288 120.570 -0.048 0.000 2.226 133 I HA -0.310 3.859 4.170 -0.000 0.000 0.245 133 I C 2.400 178.502 176.117 -0.024 0.000 1.100 133 I CA 1.441 62.728 61.300 -0.022 0.000 1.374 133 I CB -0.214 37.774 38.000 -0.020 0.000 1.057 133 I HN 0.195 nan 8.210 nan 0.000 0.413 134 I N 0.506 121.056 120.570 -0.033 0.000 2.286 134 I HA -0.272 3.898 4.170 -0.000 0.000 0.248 134 I C 2.140 178.235 176.117 -0.036 0.000 1.115 134 I CA 1.393 62.669 61.300 -0.042 0.000 1.392 134 I CB -0.234 37.720 38.000 -0.078 0.000 1.065 134 I HN 0.222 nan 8.210 nan 0.000 0.418 135 L N 0.338 121.543 121.223 -0.030 0.000 2.610 135 L HA 0.105 4.445 4.340 -0.000 0.000 0.232 135 L C 1.660 178.535 176.870 0.009 0.000 1.149 135 L CA 0.712 55.545 54.840 -0.010 0.000 0.872 135 L CB -0.364 41.696 42.059 0.001 0.000 0.992 135 L HN 0.533 nan 8.230 nan 0.000 0.447 136 G N -0.619 108.185 108.800 0.008 0.000 2.194 136 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.236 136 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.236 136 G C 0.236 175.162 174.900 0.042 0.000 0.987 136 G CA 0.107 45.218 45.100 0.019 0.000 0.635 136 G HN 0.397 nan 8.290 nan 0.000 0.520 137 D N 0.993 121.430 120.400 0.061 0.000 2.378 137 D HA 0.242 4.882 4.640 -0.000 0.000 0.238 137 D C 1.160 177.530 176.300 0.118 0.000 1.180 137 D CA 0.829 54.896 54.000 0.113 0.000 0.895 137 D CB 0.513 41.409 40.800 0.159 0.000 1.192 137 D HN 0.447 nan 8.370 nan 0.000 0.438 138 D N 0.812 121.307 120.400 0.159 0.000 2.363 138 D HA 0.081 4.721 4.640 -0.000 0.000 0.214 138 D C 0.899 177.377 176.300 0.297 0.000 1.093 138 D CA -0.364 53.749 54.000 0.188 0.000 0.837 138 D CB 0.100 41.002 40.800 0.169 0.000 0.948 138 D HN 0.220 nan 8.370 nan 0.000 0.507 139 L N 0.373 121.772 121.223 0.293 0.000 4.429 139 L HA -0.307 4.033 4.340 -0.000 0.000 0.422 139 L C 1.773 178.796 176.870 0.256 0.000 1.149 139 L CA 1.062 56.099 54.840 0.328 0.000 0.972 139 L CB -2.887 39.390 42.059 0.364 0.000 2.059 139 L HN 0.376 nan 8.230 nan 0.000 0.870 140 S N -1.414 114.405 115.700 0.198 0.000 2.399 140 S HA -0.120 4.350 4.470 -0.000 0.000 0.231 140 S C 1.731 176.339 174.600 0.013 0.000 1.022 140 S CA 1.234 59.483 58.200 0.081 0.000 0.983 140 S CB -0.210 63.026 63.200 0.060 0.000 0.803 140 S HN 0.637 nan 8.310 nan 0.000 0.480 141 R N 0.673 121.167 120.500 -0.011 0.000 2.313 141 R HA 0.287 4.627 4.340 -0.000 0.000 0.199 141 R C -0.415 175.915 176.300 0.050 0.000 0.958 141 R CA -0.024 55.961 56.100 -0.191 0.000 1.047 141 R CB 0.034 29.836 30.300 -0.831 0.000 0.955 141 R HN 0.257 nan 8.270 nan 0.000 0.481 142 V N 2.066 122.125 119.914 0.242 0.000 2.488 142 V HA -0.015 4.105 4.120 -0.000 0.000 0.277 142 V C 0.245 176.380 176.094 0.067 0.000 1.046 142 V CA -0.448 62.006 62.300 0.257 0.000 0.986 142 V CB 1.272 33.262 31.823 0.278 0.000 0.989 142 V HN 0.107 nan 8.190 nan 0.000 0.475 143 D N 4.967 125.378 120.400 0.019 0.000 2.508 143 D HA 0.094 4.734 4.640 -0.000 0.000 0.224 143 D C 1.227 177.504 176.300 -0.038 0.000 1.171 143 D CA -0.063 53.913 54.000 -0.040 0.000 1.006 143 D CB 0.491 41.252 40.800 -0.066 0.000 1.073 143 D HN 0.531 nan 8.370 nan 0.000 0.513 144 K N 1.529 121.891 120.400 -0.063 0.000 2.059 144 K HA -0.188 4.132 4.320 -0.000 0.000 0.212 144 K C 1.565 178.118 176.600 -0.079 0.000 1.050 144 K CA 1.002 57.238 56.287 -0.085 0.000 0.927 144 K CB 0.230 32.622 32.500 -0.180 0.000 0.714 144 K HN 0.309 nan 8.250 nan 0.000 0.447 145 E N 0.515 120.664 120.200 -0.086 0.000 2.110 145 E HA -0.154 4.195 4.350 -0.000 0.000 0.193 145 E C 2.072 178.640 176.600 -0.054 0.000 0.988 145 E CA 1.221 57.579 56.400 -0.070 0.000 0.804 145 E CB -0.211 29.447 29.700 -0.069 0.000 0.745 145 E HN 0.362 nan 8.360 nan 0.000 0.458 146 A N 0.732 123.520 122.820 -0.054 0.000 1.873 146 A HA -0.179 4.141 4.320 -0.000 0.000 0.215 146 A C 2.652 180.213 177.584 -0.038 0.000 1.186 146 A CA 1.410 53.417 52.037 -0.051 0.000 0.616 146 A CB -0.926 18.036 19.000 -0.064 0.000 0.823 146 A HN 0.347 nan 8.150 nan 0.000 0.442 147 C N -0.650 118.634 119.300 -0.026 0.000 2.413 147 C HA -0.080 4.380 4.460 -0.000 0.000 0.276 147 C C 2.650 177.631 174.990 -0.015 0.000 1.236 147 C CA 1.073 60.090 59.018 -0.002 0.000 1.735 147 C CB -1.551 26.213 27.740 0.040 0.000 2.031 147 C HN 0.622 nan 8.230 nan 0.000 0.474 148 L N 0.966 122.170 121.223 -0.031 0.000 2.083 148 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 148 L C 2.860 179.723 176.870 -0.010 0.000 1.083 148 L CA 1.531 56.352 54.840 -0.031 0.000 0.752 148 L CB -0.743 41.287 42.059 -0.047 0.000 0.899 148 L HN 0.344 nan 8.230 nan 0.000 0.433 149 A N 0.300 123.110 122.820 -0.017 0.000 1.898 149 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 149 A C 2.412 179.993 177.584 -0.004 0.000 1.181 149 A CA 1.592 53.623 52.037 -0.011 0.000 0.620 149 A CB -1.147 17.839 19.000 -0.023 0.000 0.819 149 A HN 0.425 nan 8.150 nan 0.000 0.442 150 G N -0.384 108.410 108.800 -0.010 0.000 2.418 150 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 150 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 150 G C 1.584 176.494 174.900 0.017 0.000 1.158 150 G CA 0.913 46.008 45.100 -0.007 0.000 0.771 150 G HN 0.405 nan 8.290 nan 0.000 0.545 151 L N -0.169 121.070 121.223 0.026 0.000 1.994 151 L HA -0.066 4.274 4.340 -0.000 0.000 0.208 151 L C 3.234 180.208 176.870 0.175 0.000 1.071 151 L CA 1.223 56.107 54.840 0.074 0.000 0.745 151 L CB -0.275 41.796 42.059 0.020 0.000 0.892 151 L HN 0.197 nan 8.230 nan 0.000 0.431 152 R N -0.512 120.057 120.500 0.114 0.000 2.103 152 R HA -0.218 4.122 4.340 -0.000 0.000 0.242 152 R C 2.155 178.479 176.300 0.040 0.000 1.142 152 R CA 1.508 57.665 56.100 0.095 0.000 0.960 152 R CB -0.495 29.832 30.300 0.045 0.000 0.858 152 R HN 0.445 nan 8.270 nan 0.000 0.439 153 A N 0.748 123.583 122.820 0.025 0.000 2.070 153 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 153 A C 2.020 179.595 177.584 -0.015 0.000 1.159 153 A CA 0.985 53.018 52.037 -0.007 0.000 0.656 153 A CB -0.292 18.702 19.000 -0.011 0.000 0.800 153 A HN 0.201 nan 8.150 nan 0.000 0.453 154 L N -0.984 120.259 121.223 0.035 0.000 2.418 154 L HA 0.022 4.362 4.340 -0.000 0.000 0.218 154 L C 1.433 178.243 176.870 -0.100 0.000 1.125 154 L CA 0.077 54.943 54.840 0.044 0.000 0.835 154 L CB -0.231 41.930 42.059 0.170 0.000 0.953 154 L HN 0.508 nan 8.230 nan 0.000 0.454 155 Q N 1.383 120.977 119.800 -0.343 0.000 2.314 155 Q HA 0.305 4.645 4.340 -0.000 0.000 0.258 155 Q C -0.533 175.205 176.000 -0.437 0.000 0.954 155 Q CA -0.121 55.159 55.803 -0.871 0.000 0.890 155 Q CB 0.918 29.015 28.738 -1.068 0.000 1.210 155 Q HN 0.234 nan 8.270 nan 0.000 0.410 156 L N 1.819 122.800 121.223 -0.404 0.000 2.448 156 L HA 0.168 4.508 4.340 -0.000 0.000 0.258 156 L C 1.545 178.308 176.870 -0.179 0.000 1.104 156 L CA -0.463 54.246 54.840 -0.218 0.000 0.800 156 L CB 0.753 42.716 42.059 -0.160 0.000 1.241 156 L HN 0.672 nan 8.230 nan 0.000 0.472 157 E N 0.555 120.694 120.200 -0.101 0.000 2.118 157 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 157 E C 1.270 177.843 176.600 -0.044 0.000 0.992 157 E CA 1.645 58.006 56.400 -0.065 0.000 0.804 157 E CB -0.357 29.322 29.700 -0.035 0.000 0.741 157 E HN 0.875 nan 8.360 nan 0.000 0.458 158 D N -1.756 118.628 120.400 -0.026 0.000 2.363 158 D HA 0.109 4.749 4.640 -0.000 0.000 0.226 158 D C 1.455 177.792 176.300 0.062 0.000 1.020 158 D CA 1.122 55.153 54.000 0.052 0.000 0.892 158 D CB -0.152 40.729 40.800 0.135 0.000 0.900 158 D HN 0.517 nan 8.370 nan 0.000 0.531 159 G N -0.150 108.599 108.800 -0.085 0.000 2.234 159 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.235 159 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.235 159 G C 0.554 175.280 174.900 -0.290 0.000 0.997 159 G CA 0.473 45.506 45.100 -0.112 0.000 0.623 159 G HN 0.834 nan 8.290 nan 0.000 0.514 160 S N -0.182 115.202 115.700 -0.528 0.000 2.640 160 S HA 0.807 5.277 4.470 -0.000 0.000 0.262 160 S C -0.157 174.196 174.600 -0.412 0.000 1.232 160 S CA -0.267 57.544 58.200 -0.650 0.000 0.988 160 S CB 1.215 63.691 63.200 -1.206 0.000 1.034 160 S HN 0.575 nan 8.310 nan 0.000 0.569 161 F N -1.332 118.533 119.950 -0.141 0.000 2.593 161 F HA 0.587 5.113 4.527 -0.000 0.000 0.320 161 F C 0.353 176.210 175.800 0.096 0.000 1.060 161 F CA -1.019 56.973 58.000 -0.013 0.000 0.940 161 F CB 1.489 40.505 39.000 0.027 0.000 1.268 161 F HN 0.670 nan 8.300 nan 0.000 0.475 162 C N 0.505 119.912 119.300 0.178 0.000 2.345 162 C HA 0.696 5.156 4.460 -0.000 0.000 0.370 162 C C 1.472 176.284 174.990 -0.297 0.000 1.209 162 C CA -0.013 59.035 59.018 0.050 0.000 2.133 162 C CB 1.345 29.076 27.740 -0.015 0.000 2.293 162 C HN 0.974 nan 8.230 nan 0.000 0.544 163 A N 0.348 122.770 122.820 -0.663 0.000 1.997 163 A HA 0.394 4.714 4.320 -0.000 0.000 0.212 163 A C 0.566 177.739 177.584 -0.684 0.000 1.178 163 A CA 1.117 52.469 52.037 -1.142 0.000 0.698 163 A CB -0.145 17.874 19.000 -1.634 0.000 0.842 163 A HN 1.279 nan 8.150 nan 0.000 0.458 164 V N -4.844 114.850 119.914 -0.367 0.000 2.925 164 V HA 0.511 4.631 4.120 -0.000 0.000 0.311 164 V C -2.394 173.648 176.094 -0.088 0.000 1.104 164 V CA -1.604 60.587 62.300 -0.183 0.000 0.954 164 V CB 1.849 33.620 31.823 -0.088 0.000 1.022 164 V HN 0.060 nan 8.190 nan 0.000 0.427 165 P HA -0.115 nan 4.420 nan 0.000 0.219 165 P C 0.896 178.192 177.300 -0.007 0.000 1.146 165 P CA 1.398 64.482 63.100 -0.028 0.000 0.808 165 P CB 0.425 32.111 31.700 -0.024 0.000 0.779 166 E N -0.205 120.003 120.200 0.014 0.000 2.347 166 E HA 0.235 4.585 4.350 -0.000 0.000 0.196 166 E C 1.110 177.731 176.600 0.035 0.000 1.008 166 E CA 0.841 57.267 56.400 0.043 0.000 0.852 166 E CB -0.570 29.186 29.700 0.093 0.000 0.783 166 E HN 0.359 nan 8.360 nan 0.000 0.505 167 G N -0.426 108.382 108.800 0.014 0.000 2.697 167 G HA2 0.249 4.209 3.960 -0.000 0.000 0.684 167 G HA3 0.249 4.209 3.960 -0.000 0.000 0.684 167 G C -0.330 174.585 174.900 0.025 0.000 1.274 167 G CA -0.474 44.636 45.100 0.017 0.000 0.806 167 G HN 0.583 nan 8.290 nan 0.000 0.644 168 S N -0.283 115.438 115.700 0.036 0.000 2.669 168 S HA 0.759 5.229 4.470 -0.000 0.000 0.266 168 S C -0.403 174.263 174.600 0.110 0.000 1.149 168 S CA 0.065 58.308 58.200 0.072 0.000 0.842 168 S CB 1.493 64.724 63.200 0.052 0.000 1.160 168 S HN 2.008 nan 8.310 nan 0.000 0.487 169 E N 1.328 121.627 120.200 0.166 0.000 2.392 169 E HA 0.300 4.650 4.350 -0.000 0.000 0.256 169 E C -0.832 175.911 176.600 0.239 0.000 1.145 169 E CA -0.419 56.078 56.400 0.161 0.000 0.929 169 E CB 0.084 29.868 29.700 0.140 0.000 0.998 169 E HN 0.757 nan 8.360 nan 0.000 0.442 170 N N 0.601 119.394 118.700 0.155 0.000 2.295 170 N HA 0.384 5.124 4.740 -0.000 0.000 0.293 170 N C -1.394 174.144 175.510 0.046 0.000 1.040 170 N CA -0.535 52.611 53.050 0.161 0.000 0.840 170 N CB 2.102 40.632 38.487 0.071 0.000 1.468 170 N HN 0.623 nan 8.380 nan 0.000 0.478 171 D N -0.111 120.272 120.400 -0.029 0.000 2.865 171 D HA 0.124 4.764 4.640 -0.000 0.000 0.343 171 D C 0.621 176.897 176.300 -0.041 0.000 1.372 171 D CA -0.660 53.322 54.000 -0.029 0.000 0.862 171 D CB 0.457 41.211 40.800 -0.078 0.000 1.425 171 D HN 0.208 nan 8.370 nan 0.000 0.501 172 M N 0.074 119.730 119.600 0.094 0.000 2.195 172 M HA 0.037 4.517 4.480 -0.000 0.000 0.260 172 M C 1.835 178.145 176.300 0.016 0.000 1.066 172 M CA 1.796 57.171 55.300 0.124 0.000 1.089 172 M CB -0.399 32.267 32.600 0.110 0.000 1.377 172 M HN 0.462 nan 8.290 nan 0.000 0.411 173 R N -1.272 119.130 120.500 -0.163 0.000 2.096 173 R HA -0.180 4.160 4.340 -0.000 0.000 0.240 173 R C 2.063 178.380 176.300 0.028 0.000 1.139 173 R CA 2.111 58.111 56.100 -0.166 0.000 0.952 173 R CB -0.736 29.291 30.300 -0.455 0.000 0.854 173 R HN 0.436 nan 8.270 nan 0.000 0.436 174 F N -0.434 119.565 119.950 0.082 0.000 2.456 174 F HA -0.077 4.450 4.527 -0.000 0.000 0.298 174 F C 2.239 177.986 175.800 -0.088 0.000 1.104 174 F CA -0.156 57.855 58.000 0.018 0.000 1.435 174 F CB 0.021 39.051 39.000 0.051 0.000 1.078 174 F HN -0.165 nan 8.300 nan 0.000 0.546 175 V N -0.341 119.669 119.914 0.161 0.000 2.358 175 V HA -0.322 3.798 4.120 -0.000 0.000 0.246 175 V C 2.046 178.141 176.094 0.003 0.000 1.047 175 V CA 1.772 64.131 62.300 0.098 0.000 1.035 175 V CB -0.733 31.218 31.823 0.215 0.000 0.658 175 V HN 0.388 nan 8.190 nan 0.000 0.452 176 Y N 0.282 120.555 120.300 -0.046 0.000 2.181 176 Y HA -0.261 4.289 4.550 -0.000 0.000 0.288 176 Y C 2.533 178.302 175.900 -0.218 0.000 1.146 176 Y CA 1.654 59.698 58.100 -0.093 0.000 1.164 176 Y CB -0.714 37.727 38.460 -0.031 0.000 0.982 176 Y HN 0.244 nan 8.280 nan 0.000 0.515 177 C N 0.367 119.496 119.300 -0.286 0.000 2.432 177 C HA -0.138 4.322 4.460 -0.000 0.000 0.277 177 C C 3.080 177.790 174.990 -0.467 0.000 1.249 177 C CA 1.240 59.986 59.018 -0.455 0.000 1.725 177 C CB -1.765 25.938 27.740 -0.061 0.000 2.028 177 C HN 0.738 nan 8.230 nan 0.000 0.477 178 A N 0.444 122.964 122.820 -0.500 0.000 1.883 178 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 178 A C 2.264 179.582 177.584 -0.443 0.000 1.186 178 A CA 2.402 54.059 52.037 -0.634 0.000 0.624 178 A CB -0.864 17.302 19.000 -1.390 0.000 0.822 178 A HN 0.563 nan 8.150 nan 0.000 0.444 179 S N -0.908 114.595 115.700 -0.329 0.000 2.368 179 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 179 S C 1.961 176.377 174.600 -0.308 0.000 1.030 179 S CA 1.460 59.576 58.200 -0.139 0.000 0.999 179 S CB -0.735 62.500 63.200 0.058 0.000 0.844 179 S HN 0.718 nan 8.310 nan 0.000 0.459 180 C N 1.312 120.317 119.300 -0.491 0.000 2.429 180 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 180 C C 2.451 177.312 174.990 -0.215 0.000 1.262 180 C CA 0.263 59.031 59.018 -0.417 0.000 1.733 180 C CB -1.375 25.896 27.740 -0.781 0.000 2.010 180 C HN 0.548 nan 8.230 nan 0.000 0.483 181 I N 0.052 120.465 120.570 -0.262 0.000 2.142 181 I HA -0.258 3.912 4.170 -0.000 0.000 0.240 181 I C 2.623 178.580 176.117 -0.266 0.000 1.078 181 I CA 1.533 62.724 61.300 -0.182 0.000 1.343 181 I CB -0.597 37.295 38.000 -0.179 0.000 1.046 181 I HN 0.365 nan 8.210 nan 0.000 0.405 182 C N -0.208 118.800 119.300 -0.488 0.000 2.413 182 C HA -0.241 4.219 4.460 -0.000 0.000 0.276 182 C C 2.813 177.284 174.990 -0.864 0.000 1.248 182 C CA 0.852 59.376 59.018 -0.822 0.000 1.742 182 C CB -1.038 25.859 27.740 -1.406 0.000 2.017 182 C HN 0.510 nan 8.230 nan 0.000 0.481 183 Y N 0.861 120.701 120.300 -0.767 0.000 2.145 183 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 183 Y C 2.498 178.399 175.900 0.002 0.000 1.145 183 Y CA 1.793 59.740 58.100 -0.254 0.000 1.148 183 Y CB -0.367 38.087 38.460 -0.011 0.000 0.981 183 Y HN 0.235 nan 8.280 nan 0.000 0.507 184 M N -0.603 119.099 119.600 0.169 0.000 2.175 184 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 184 M C 1.636 178.127 176.300 0.319 0.000 1.063 184 M CA 1.420 56.865 55.300 0.241 0.000 1.119 184 M CB -0.234 32.459 32.600 0.156 0.000 1.377 184 M HN 0.260 nan 8.290 nan 0.000 0.415 185 L N -0.152 121.139 121.223 0.112 0.000 2.591 185 L HA 0.039 4.379 4.340 -0.000 0.000 0.228 185 L C 0.422 177.316 176.870 0.040 0.000 1.133 185 L CA -0.198 54.718 54.840 0.125 0.000 0.880 185 L CB -0.810 41.218 42.059 -0.051 0.000 1.033 185 L HN 0.424 nan 8.230 nan 0.000 0.450 186 N N 2.062 120.669 118.700 -0.155 0.000 2.707 186 N HA -0.271 4.469 4.740 -0.000 0.000 0.253 186 N C -0.424 174.971 175.510 -0.193 0.000 0.998 186 N CA 0.438 53.260 53.050 -0.380 0.000 0.751 186 N CB -0.821 37.180 38.487 -0.810 0.000 0.920 186 N HN 0.453 nan 8.380 nan 0.000 0.539 187 N N -0.096 118.444 118.700 -0.266 0.000 2.572 187 N HA 0.158 4.897 4.740 -0.000 0.000 0.287 187 N C -0.793 174.561 175.510 -0.259 0.000 1.136 187 N CA -0.543 52.416 53.050 -0.152 0.000 0.900 187 N CB 0.106 38.520 38.487 -0.123 0.000 1.484 187 N HN 0.267 nan 8.380 nan 0.000 0.526 188 W N 1.959 123.257 121.300 -0.004 0.000 3.400 188 W HA 0.155 4.815 4.660 -0.000 0.000 0.347 188 W C 1.851 178.384 176.519 0.023 0.000 1.218 188 W CA -0.134 57.221 57.345 0.017 0.000 1.837 188 W CB 0.089 29.565 29.460 0.027 0.000 1.067 188 W HN 0.643 nan 8.180 nan 0.000 0.701 189 S N -1.304 114.467 115.700 0.117 0.000 2.603 189 S HA 0.006 4.476 4.470 -0.000 0.000 0.229 189 S C 1.928 176.570 174.600 0.070 0.000 0.972 189 S CA 0.819 59.072 58.200 0.088 0.000 0.935 189 S CB -0.397 62.827 63.200 0.040 0.000 0.769 189 S HN 0.264 nan 8.310 nan 0.000 0.536 190 G N 1.332 110.159 108.800 0.046 0.000 2.650 190 G HA2 0.329 4.289 3.960 -0.000 0.000 0.214 190 G HA3 0.329 4.289 3.960 -0.000 0.000 0.214 190 G C 0.353 175.346 174.900 0.155 0.000 1.136 190 G CA 0.498 45.625 45.100 0.044 0.000 0.789 190 G HN 0.742 nan 8.290 nan 0.000 0.536 191 M N -2.222 117.507 119.600 0.214 0.000 2.644 191 M HA 0.485 4.965 4.480 -0.000 0.000 0.273 191 M C -2.169 174.266 176.300 0.225 0.000 1.253 191 M CA -1.048 54.441 55.300 0.314 0.000 0.852 191 M CB 2.133 35.033 32.600 0.501 0.000 1.708 191 M HN -0.178 nan 8.290 nan 0.000 0.471 192 D N 2.161 122.658 120.400 0.162 0.000 2.468 192 D HA 0.253 4.893 4.640 -0.000 0.000 0.218 192 D C 0.635 177.007 176.300 0.121 0.000 1.155 192 D CA -0.162 53.897 54.000 0.098 0.000 0.924 192 D CB 0.913 41.731 40.800 0.030 0.000 1.029 192 D HN 0.852 nan 8.370 nan 0.000 0.515 193 M N 3.380 123.062 119.600 0.137 0.000 2.106 193 M HA -0.230 4.250 4.480 -0.000 0.000 0.259 193 M C 1.874 178.205 176.300 0.051 0.000 1.068 193 M CA 1.583 56.947 55.300 0.107 0.000 1.100 193 M CB 0.130 32.750 32.600 0.033 0.000 1.351 193 M HN 0.272 nan 8.290 nan 0.000 0.404 194 K N 0.118 120.534 120.400 0.026 0.000 2.063 194 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 194 K C 1.766 178.377 176.600 0.019 0.000 1.048 194 K CA 1.649 57.940 56.287 0.005 0.000 0.928 194 K CB 0.009 32.508 32.500 -0.001 0.000 0.713 194 K HN 0.378 nan 8.250 nan 0.000 0.442 195 K N -0.240 120.180 120.400 0.032 0.000 2.103 195 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 195 K C 2.144 178.793 176.600 0.082 0.000 1.052 195 K CA 0.938 57.247 56.287 0.037 0.000 0.945 195 K CB -0.036 32.465 32.500 0.003 0.000 0.722 195 K HN 0.179 nan 8.250 nan 0.000 0.443 196 A N 1.659 124.546 122.820 0.112 0.000 1.902 196 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 196 A C 2.106 179.789 177.584 0.165 0.000 1.181 196 A CA 1.216 53.366 52.037 0.189 0.000 0.623 196 A CB -0.565 18.596 19.000 0.269 0.000 0.818 196 A HN 0.154 nan 8.150 nan 0.000 0.443 197 I N -0.576 120.041 120.570 0.078 0.000 2.226 197 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 197 I C 2.849 178.961 176.117 -0.007 0.000 1.100 197 I CA 1.531 62.832 61.300 0.002 0.000 1.374 197 I CB -0.227 37.737 38.000 -0.059 0.000 1.057 197 I HN 0.435 nan 8.210 nan 0.000 0.413 198 S N 0.083 115.797 115.700 0.022 0.000 2.368 198 S HA -0.272 4.197 4.470 -0.000 0.000 0.225 198 S C 2.179 176.805 174.600 0.043 0.000 1.030 198 S CA 1.344 59.553 58.200 0.014 0.000 0.999 198 S CB -0.441 62.775 63.200 0.027 0.000 0.844 198 S HN 0.497 nan 8.310 nan 0.000 0.459 199 Y N 1.800 122.100 120.300 -0.001 0.000 2.181 199 Y HA -0.040 4.510 4.550 -0.000 0.000 0.288 199 Y C 1.917 177.829 175.900 0.020 0.000 1.146 199 Y CA 1.819 59.928 58.100 0.015 0.000 1.164 199 Y CB -0.366 38.116 38.460 0.037 0.000 0.982 199 Y HN 0.303 nan 8.280 nan 0.000 0.515 200 I N -0.277 120.357 120.570 0.107 0.000 2.226 200 I HA -0.329 3.841 4.170 -0.000 0.000 0.245 200 I C 2.581 178.696 176.117 -0.004 0.000 1.100 200 I CA 1.436 62.766 61.300 0.049 0.000 1.374 200 I CB -0.468 37.582 38.000 0.083 0.000 1.057 200 I HN 0.157 nan 8.210 nan 0.000 0.413 201 R N 0.680 121.150 120.500 -0.050 0.000 2.073 201 R HA -0.124 4.216 4.340 -0.000 0.000 0.234 201 R C 2.402 178.694 176.300 -0.013 0.000 1.134 201 R CA 1.355 57.447 56.100 -0.014 0.000 0.952 201 R CB -0.282 29.963 30.300 -0.092 0.000 0.850 201 R HN 0.325 nan 8.270 nan 0.000 0.433 202 R N 0.330 120.772 120.500 -0.096 0.000 2.241 202 R HA -0.067 4.273 4.340 -0.000 0.000 0.224 202 R C 2.158 178.346 176.300 -0.186 0.000 1.101 202 R CA 1.395 57.416 56.100 -0.131 0.000 0.995 202 R CB -0.062 30.144 30.300 -0.157 0.000 0.870 202 R HN 0.251 nan 8.270 nan 0.000 0.463 203 S N -0.199 115.360 115.700 -0.235 0.000 2.562 203 S HA -0.016 4.454 4.470 -0.000 0.000 0.221 203 S C 0.918 175.419 174.600 -0.164 0.000 0.975 203 S CA -0.222 57.833 58.200 -0.241 0.000 0.918 203 S CB -0.022 63.010 63.200 -0.279 0.000 0.772 203 S HN 0.194 nan 8.310 nan 0.000 0.531 204 M N 3.146 122.682 119.600 -0.107 0.000 2.246 204 M HA 0.227 4.707 4.480 -0.000 0.000 0.350 204 M C 0.348 176.556 176.300 -0.154 0.000 1.406 204 M CA 0.002 55.218 55.300 -0.140 0.000 1.089 204 M CB 0.726 33.286 32.600 -0.066 0.000 1.782 204 M HN 0.332 nan 8.290 nan 0.000 0.457 205 S N 3.637 119.188 115.700 -0.248 0.000 2.681 205 S HA 0.201 4.671 4.470 -0.000 0.000 0.270 205 S C 0.737 175.205 174.600 -0.220 0.000 1.209 205 S CA -0.418 57.635 58.200 -0.245 0.000 0.988 205 S CB 0.503 63.454 63.200 -0.416 0.000 1.006 205 S HN 0.753 nan 8.310 nan 0.000 0.558 206 Y N 0.647 120.906 120.300 -0.067 0.000 2.421 206 Y HA 0.070 4.620 4.550 -0.000 0.000 0.292 206 Y C 1.495 177.381 175.900 -0.024 0.000 1.136 206 Y CA 1.262 59.339 58.100 -0.038 0.000 1.255 206 Y CB -0.766 37.683 38.460 -0.019 0.000 0.991 206 Y HN 0.640 nan 8.280 nan 0.000 0.552 207 D N -1.022 118.920 120.400 -0.764 0.000 2.328 207 D HA -0.056 4.584 4.640 -0.000 0.000 0.226 207 D C 0.240 176.426 176.300 -0.189 0.000 1.066 207 D CA 0.480 54.266 54.000 -0.358 0.000 0.861 207 D CB -0.639 39.949 40.800 -0.353 0.000 0.912 207 D HN 0.462 nan 8.370 nan 0.000 0.521 208 N N -1.106 117.416 118.700 -0.296 0.000 2.965 208 N HA -0.100 4.640 4.740 -0.000 0.000 0.232 208 N C 0.706 175.901 175.510 -0.525 0.000 0.913 208 N CA 1.196 54.072 53.050 -0.289 0.000 0.981 208 N CB -1.538 36.884 38.487 -0.109 0.000 1.077 208 N HN 0.491 nan 8.380 nan 0.000 0.589 209 G N 0.070 108.245 108.800 -1.041 0.000 2.557 209 G HA2 0.587 4.547 3.960 -0.000 0.000 0.292 209 G HA3 0.587 4.547 3.960 -0.000 0.000 0.292 209 G C -0.234 174.144 174.900 -0.869 0.000 1.237 209 G CA -0.349 43.809 45.100 -1.570 0.000 0.978 209 G HN 0.031 nan 8.290 nan 0.000 0.498 210 L N 0.295 121.096 121.223 -0.704 0.000 2.317 210 L HA 0.690 5.030 4.340 -0.000 0.000 0.281 210 L C 0.781 177.467 176.870 -0.307 0.000 1.024 210 L CA -0.555 54.059 54.840 -0.377 0.000 0.810 210 L CB 1.222 43.150 42.059 -0.219 0.000 1.240 210 L HN 0.709 nan 8.230 nan 0.000 0.427 211 A N 2.032 124.722 122.820 -0.218 0.000 2.263 211 A HA 0.512 4.832 4.320 -0.000 0.000 0.318 211 A C 0.734 178.260 177.584 -0.096 0.000 1.111 211 A CA -0.348 51.603 52.037 -0.143 0.000 0.901 211 A CB 0.643 19.566 19.000 -0.128 0.000 1.280 211 A HN 0.689 nan 8.150 nan 0.000 0.503 212 Q N -0.620 119.137 119.800 -0.071 0.000 2.291 212 Q HA 0.101 4.441 4.340 -0.000 0.000 0.205 212 Q C 0.726 176.755 176.000 0.049 0.000 0.970 212 Q CA 1.336 57.121 55.803 -0.031 0.000 0.876 212 Q CB 0.003 28.702 28.738 -0.065 0.000 0.935 212 Q HN 0.913 nan 8.270 nan 0.000 0.455 213 G N -1.380 107.397 108.800 -0.037 0.000 2.523 213 G HA2 0.504 4.464 3.960 -0.000 0.000 0.291 213 G HA3 0.504 4.464 3.960 -0.000 0.000 0.291 213 G C -1.547 173.259 174.900 -0.157 0.000 1.450 213 G CA -0.403 44.635 45.100 -0.103 0.000 0.790 213 G HN 0.128 nan 8.290 nan 0.000 0.496 214 A N -0.714 121.980 122.820 -0.210 0.000 2.567 214 A HA 0.515 4.834 4.320 -0.000 0.000 0.240 214 A C 1.781 179.330 177.584 -0.059 0.000 1.053 214 A CA 1.852 53.808 52.037 -0.135 0.000 0.755 214 A CB -0.382 18.548 19.000 -0.117 0.000 0.978 214 A HN 2.859 nan 8.150 nan 0.000 0.507 215 G N 0.946 109.723 108.800 -0.039 0.000 2.304 215 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.252 215 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.252 215 G C 0.172 175.079 174.900 0.011 0.000 1.014 215 G CA 0.392 45.493 45.100 0.001 0.000 0.619 215 G HN 0.782 nan 8.290 nan 0.000 0.525 216 L N 1.293 122.508 121.223 -0.015 0.000 2.466 216 L HA 0.479 4.819 4.340 -0.000 0.000 0.257 216 L C 1.060 177.920 176.870 -0.016 0.000 1.189 216 L CA -0.637 54.199 54.840 -0.008 0.000 0.813 216 L CB 0.671 42.718 42.059 -0.020 0.000 1.118 216 L HN 0.464 nan 8.230 nan 0.000 0.471 217 E N 0.434 120.637 120.200 0.006 0.000 2.417 217 E HA 0.077 4.427 4.350 -0.000 0.000 0.261 217 E C -0.279 176.300 176.600 -0.034 0.000 1.000 217 E CA -0.365 56.039 56.400 0.007 0.000 0.919 217 E CB 0.633 30.364 29.700 0.052 0.000 0.955 217 E HN 0.638 nan 8.360 nan 0.000 0.455 218 S N 4.524 120.145 115.700 -0.132 0.000 2.568 218 S HA 0.032 4.502 4.470 -0.000 0.000 0.282 218 S C -0.181 174.396 174.600 -0.038 0.000 1.338 218 S CA -0.423 57.613 58.200 -0.272 0.000 1.045 218 S CB 0.882 63.668 63.200 -0.690 0.000 0.873 218 S HN 0.660 nan 8.310 nan 0.000 0.516 219 H N 0.522 119.483 119.070 -0.182 0.000 2.996 219 H HA 0.365 4.921 4.556 -0.000 0.000 0.368 219 H C 1.133 176.526 175.328 0.110 0.000 1.185 219 H CA -0.009 56.059 56.048 0.034 0.000 1.160 219 H CB 1.607 31.349 29.762 -0.033 0.000 1.820 219 H HN 0.726 nan 8.280 nan 0.000 0.547 220 G N 1.782 110.575 108.800 -0.012 0.000 2.442 220 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 220 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 220 G C 1.447 176.511 174.900 0.273 0.000 1.141 220 G CA 0.857 46.075 45.100 0.195 0.000 0.763 220 G HN 0.653 nan 8.290 nan 0.000 0.554 221 G N 0.893 109.927 108.800 0.390 0.000 2.404 221 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.215 221 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.215 221 G C 2.216 177.088 174.900 -0.047 0.000 1.174 221 G CA 1.776 46.820 45.100 -0.094 0.000 0.780 221 G HN 0.640 nan 8.290 nan 0.000 0.537 222 S N -0.028 115.695 115.700 0.039 0.000 2.406 222 S HA -0.067 4.402 4.470 -0.000 0.000 0.228 222 S C 2.212 176.805 174.600 -0.011 0.000 1.020 222 S CA 1.751 59.935 58.200 -0.026 0.000 0.965 222 S CB -0.570 62.598 63.200 -0.054 0.000 0.798 222 S HN 0.242 nan 8.310 nan 0.000 0.488 223 T N 2.009 116.566 114.554 0.005 0.000 2.821 223 T HA 0.024 4.374 4.350 -0.000 0.000 0.267 223 T C 1.258 175.978 174.700 0.033 0.000 1.046 223 T CA 1.365 63.446 62.100 -0.031 0.000 1.139 223 T CB -0.515 68.327 68.868 -0.043 0.000 0.871 223 T HN 0.507 nan 8.240 nan 0.000 0.454 224 F N 1.419 121.366 119.950 -0.004 0.000 2.102 224 F HA -0.134 4.393 4.527 -0.000 0.000 0.298 224 F C 2.390 178.146 175.800 -0.073 0.000 1.105 224 F CA 0.685 58.676 58.000 -0.014 0.000 1.239 224 F CB -0.828 38.218 39.000 0.078 0.000 0.991 224 F HN 0.141 nan 8.300 nan 0.000 0.474 225 C N 1.007 120.193 119.300 -0.189 0.000 2.413 225 C HA -0.091 4.369 4.460 -0.000 0.000 0.276 225 C C 3.086 177.999 174.990 -0.128 0.000 1.248 225 C CA 1.252 60.108 59.018 -0.270 0.000 1.742 225 C CB -1.962 25.755 27.740 -0.039 0.000 2.017 225 C HN 0.747 nan 8.230 nan 0.000 0.481 226 G N 0.583 109.348 108.800 -0.058 0.000 2.414 226 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.215 226 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.215 226 G C 1.384 176.291 174.900 0.012 0.000 1.188 226 G CA 0.664 45.780 45.100 0.026 0.000 0.783 226 G HN 0.344 nan 8.290 nan 0.000 0.537 227 I N 2.095 122.641 120.570 -0.039 0.000 2.226 227 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 227 I C 3.263 179.326 176.117 -0.089 0.000 1.100 227 I CA 1.273 62.561 61.300 -0.019 0.000 1.374 227 I CB -1.359 36.621 38.000 -0.033 0.000 1.057 227 I HN 0.259 nan 8.210 nan 0.000 0.413 228 A N 0.200 122.841 122.820 -0.299 0.000 1.933 228 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 228 A C 2.595 180.177 177.584 -0.003 0.000 1.175 228 A CA 2.007 53.886 52.037 -0.264 0.000 0.628 228 A CB -0.704 17.832 19.000 -0.773 0.000 0.814 228 A HN 0.419 nan 8.150 nan 0.000 0.444 229 S N -0.086 115.648 115.700 0.057 0.000 2.356 229 S HA -0.099 4.371 4.470 -0.000 0.000 0.223 229 S C 1.831 176.484 174.600 0.088 0.000 1.032 229 S CA 1.464 59.744 58.200 0.132 0.000 1.005 229 S CB -0.463 62.827 63.200 0.151 0.000 0.867 229 S HN 0.523 nan 8.310 nan 0.000 0.449 230 L N 0.692 121.943 121.223 0.046 0.000 2.046 230 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 230 L C 2.584 179.460 176.870 0.011 0.000 1.077 230 L CA 0.896 55.742 54.840 0.009 0.000 0.747 230 L CB -0.762 41.307 42.059 0.017 0.000 0.896 230 L HN 0.425 nan 8.230 nan 0.000 0.432 231 C N -0.618 118.702 119.300 0.035 0.000 2.429 231 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 231 C C 2.652 177.685 174.990 0.072 0.000 1.262 231 C CA 0.119 59.166 59.018 0.049 0.000 1.733 231 C CB -0.737 27.035 27.740 0.053 0.000 2.010 231 C HN 0.393 nan 8.230 nan 0.000 0.483 232 L N 0.293 121.565 121.223 0.081 0.000 2.131 232 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 232 L C 2.351 179.388 176.870 0.278 0.000 1.092 232 L CA 1.826 56.749 54.840 0.140 0.000 0.759 232 L CB -0.692 41.454 42.059 0.145 0.000 0.903 232 L HN 0.371 nan 8.230 nan 0.000 0.435 233 M N -1.597 118.003 119.600 -0.001 0.000 2.558 233 M HA 0.169 4.649 4.480 -0.000 0.000 0.255 233 M C 1.183 177.340 176.300 -0.238 0.000 1.113 233 M CA 0.740 55.780 55.300 -0.433 0.000 1.097 233 M CB -0.175 32.145 32.600 -0.466 0.000 1.426 233 M HN 0.343 nan 8.290 nan 0.000 0.488 234 G N 2.097 110.865 108.800 -0.054 0.000 2.272 234 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.280 234 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.280 234 G C 0.265 175.131 174.900 -0.057 0.000 1.067 234 G CA 0.165 45.254 45.100 -0.019 0.000 0.902 234 G HN 0.528 nan 8.290 nan 0.000 0.500 235 K N -0.657 119.705 120.400 -0.064 0.000 2.589 235 K HA 0.296 4.616 4.320 -0.000 0.000 0.198 235 K C 1.957 178.526 176.600 -0.052 0.000 1.114 235 K CA -0.529 55.713 56.287 -0.074 0.000 1.070 235 K CB 0.346 32.773 32.500 -0.122 0.000 0.860 235 K HN 0.352 nan 8.250 nan 0.000 0.536 236 L N 1.539 122.760 121.223 -0.002 0.000 1.971 236 L HA -0.243 4.097 4.340 -0.000 0.000 0.215 236 L C 1.877 178.785 176.870 0.063 0.000 1.072 236 L CA 1.880 56.752 54.840 0.054 0.000 0.758 236 L CB 0.014 42.122 42.059 0.082 0.000 0.889 236 L HN 0.289 nan 8.230 nan 0.000 0.433 237 E N -0.316 119.912 120.200 0.047 0.000 2.085 237 E HA -0.308 4.042 4.350 -0.000 0.000 0.194 237 E C 1.874 178.486 176.600 0.020 0.000 0.994 237 E CA 1.503 57.931 56.400 0.047 0.000 0.801 237 E CB -0.279 29.441 29.700 0.034 0.000 0.743 237 E HN 0.604 nan 8.360 nan 0.000 0.453 238 E N 0.771 120.961 120.200 -0.017 0.000 2.106 238 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 238 E C 2.021 178.571 176.600 -0.084 0.000 0.984 238 E CA 0.893 57.267 56.400 -0.043 0.000 0.806 238 E CB 0.311 29.976 29.700 -0.058 0.000 0.750 238 E HN 0.033 nan 8.360 nan 0.000 0.458 239 V N 0.247 120.071 119.914 -0.150 0.000 2.446 239 V HA 0.003 4.123 4.120 -0.000 0.000 0.244 239 V C 0.759 176.624 176.094 -0.381 0.000 1.039 239 V CA 0.965 63.067 62.300 -0.330 0.000 1.045 239 V CB -0.183 31.322 31.823 -0.530 0.000 0.681 239 V HN 0.107 nan 8.190 nan 0.000 0.459 240 F N 0.523 120.466 119.950 -0.013 0.000 2.469 240 F HA 0.482 5.009 4.527 -0.000 0.000 0.332 240 F C 0.867 176.664 175.800 -0.005 0.000 1.103 240 F CA -0.751 57.242 58.000 -0.011 0.000 0.979 240 F CB 1.562 40.554 39.000 -0.013 0.000 1.137 240 F HN -0.016 nan 8.300 nan 0.000 0.463 241 S N 1.090 116.918 115.700 0.212 0.000 2.608 241 S HA 0.061 4.530 4.470 -0.000 0.000 0.261 241 S C 1.105 175.763 174.600 0.098 0.000 1.314 241 S CA -0.454 57.814 58.200 0.114 0.000 0.992 241 S CB 1.237 64.487 63.200 0.082 0.000 0.935 241 S HN 0.878 nan 8.310 nan 0.000 0.564 242 E N 0.593 120.832 120.200 0.065 0.000 2.085 242 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 242 E C 2.078 178.700 176.600 0.036 0.000 0.994 242 E CA 1.406 57.836 56.400 0.050 0.000 0.801 242 E CB -0.183 29.540 29.700 0.038 0.000 0.743 242 E HN 0.585 nan 8.360 nan 0.000 0.453 243 K N 0.489 120.909 120.400 0.033 0.000 2.057 243 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 243 K C 1.846 178.449 176.600 0.006 0.000 1.049 243 K CA 1.831 58.130 56.287 0.020 0.000 0.931 243 K CB -0.342 32.171 32.500 0.022 0.000 0.714 243 K HN 0.389 nan 8.250 nan 0.000 0.440 244 E N 0.095 120.304 120.200 0.014 0.000 2.051 244 E HA -0.080 4.270 4.350 -0.000 0.000 0.192 244 E C 2.211 178.737 176.600 -0.123 0.000 0.991 244 E CA 1.725 58.100 56.400 -0.042 0.000 0.799 244 E CB -0.215 29.512 29.700 0.045 0.000 0.748 244 E HN 0.330 nan 8.360 nan 0.000 0.449 245 L N 1.293 122.482 121.223 -0.057 0.000 2.079 245 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 245 L C 2.075 178.924 176.870 -0.035 0.000 1.081 245 L CA 0.673 55.475 54.840 -0.063 0.000 0.752 245 L CB -0.431 41.643 42.059 0.025 0.000 0.896 245 L HN 0.178 nan 8.230 nan 0.000 0.433 246 N N 0.229 118.923 118.700 -0.011 0.000 2.120 246 N HA -0.147 4.593 4.740 -0.000 0.000 0.188 246 N C 1.941 177.453 175.510 0.002 0.000 1.024 246 N CA 1.191 54.245 53.050 0.006 0.000 0.852 246 N CB -0.173 38.319 38.487 0.009 0.000 1.003 246 N HN 0.354 nan 8.380 nan 0.000 0.424 247 R N 0.550 121.038 120.500 -0.020 0.000 2.075 247 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 247 R C 2.316 178.616 176.300 0.000 0.000 1.126 247 R CA 0.766 56.859 56.100 -0.012 0.000 0.963 247 R CB -0.241 30.036 30.300 -0.039 0.000 0.858 247 R HN 0.223 nan 8.270 nan 0.000 0.435 248 I N 1.063 121.588 120.570 -0.075 0.000 2.226 248 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 248 I C 2.103 178.264 176.117 0.074 0.000 1.100 248 I CA 1.426 62.684 61.300 -0.069 0.000 1.374 248 I CB -0.259 37.600 38.000 -0.236 0.000 1.057 248 I HN 0.132 nan 8.210 nan 0.000 0.413 249 K N 0.466 120.896 120.400 0.051 0.000 2.032 249 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 249 K C 2.263 178.930 176.600 0.113 0.000 1.048 249 K CA 1.489 57.832 56.287 0.094 0.000 0.927 249 K CB -0.263 32.284 32.500 0.078 0.000 0.712 249 K HN 0.082 nan 8.250 nan 0.000 0.441 250 R N 0.597 121.152 120.500 0.091 0.000 2.091 250 R HA -0.192 4.148 4.340 -0.000 0.000 0.238 250 R C 1.889 178.249 176.300 0.100 0.000 1.136 250 R CA 1.715 57.861 56.100 0.076 0.000 0.959 250 R CB -0.760 29.574 30.300 0.058 0.000 0.856 250 R HN 0.395 nan 8.270 nan 0.000 0.437 251 W N -0.152 121.131 121.300 -0.028 0.000 2.355 251 W HA -0.222 4.437 4.660 -0.000 0.000 0.309 251 W C 2.049 178.570 176.519 0.003 0.000 1.206 251 W CA 1.725 59.051 57.345 -0.032 0.000 1.284 251 W CB -0.575 28.842 29.460 -0.073 0.000 1.145 251 W HN 0.156 nan 8.180 nan 0.000 0.502 252 C N -0.135 119.360 119.300 0.324 0.000 2.436 252 C HA -0.205 4.255 4.460 -0.000 0.000 0.277 252 C C 2.677 177.710 174.990 0.071 0.000 1.241 252 C CA 1.228 60.373 59.018 0.213 0.000 1.721 252 C CB -1.538 26.363 27.740 0.270 0.000 2.043 252 C HN 0.448 nan 8.230 nan 0.000 0.472 253 I N 0.469 121.093 120.570 0.090 0.000 2.756 253 I HA -0.142 4.028 4.170 -0.000 0.000 0.262 253 I C 1.995 178.095 176.117 -0.028 0.000 1.225 253 I CA 1.075 62.428 61.300 0.088 0.000 1.472 253 I CB -0.072 37.986 38.000 0.095 0.000 1.094 253 I HN 0.282 nan 8.210 nan 0.000 0.454 254 M N -0.308 119.220 119.600 -0.121 0.000 2.619 254 M HA -0.009 4.471 4.480 -0.000 0.000 0.251 254 M C 1.709 177.848 176.300 -0.268 0.000 1.106 254 M CA 0.806 55.989 55.300 -0.195 0.000 1.086 254 M CB -0.816 31.648 32.600 -0.226 0.000 1.465 254 M HN 0.145 nan 8.290 nan 0.000 0.506 255 R N 0.402 120.747 120.500 -0.257 0.000 2.235 255 R HA 0.022 4.362 4.340 -0.000 0.000 0.213 255 R C 0.880 176.897 176.300 -0.470 0.000 1.059 255 R CA 0.220 56.162 56.100 -0.263 0.000 0.997 255 R CB -0.643 29.627 30.300 -0.051 0.000 0.884 255 R HN 0.538 nan 8.270 nan 0.000 0.462 256 Q N 1.107 120.628 119.800 -0.465 0.000 2.295 256 Q HA -0.005 4.335 4.340 -0.000 0.000 0.259 256 Q C 0.195 175.849 176.000 -0.577 0.000 0.976 256 Q CA 0.029 55.335 55.803 -0.829 0.000 0.923 256 Q CB 0.875 29.090 28.738 -0.873 0.000 1.185 256 Q HN -0.022 nan 8.270 nan 0.000 0.410 257 Q N 2.710 122.165 119.800 -0.574 0.000 2.442 257 Q HA 0.107 4.447 4.340 -0.000 0.000 0.228 257 Q C 0.185 176.009 176.000 -0.293 0.000 0.902 257 Q CA 1.344 56.911 55.803 -0.394 0.000 0.933 257 Q CB 0.616 29.122 28.738 -0.387 0.000 1.071 257 Q HN 0.867 nan 8.270 nan 0.000 0.562 258 N N -1.124 117.379 118.700 -0.328 0.000 2.529 258 N HA 0.047 4.787 4.740 -0.000 0.000 0.328 258 N C 0.763 176.138 175.510 -0.225 0.000 0.606 258 N CA 0.431 53.368 53.050 -0.189 0.000 1.182 258 N CB -0.290 38.150 38.487 -0.078 0.000 1.946 258 N HN 0.093 nan 8.380 nan 0.000 1.584 259 G N -0.987 107.615 108.800 -0.330 0.000 2.606 259 G HA2 0.568 4.528 3.960 -0.000 0.000 0.262 259 G HA3 0.568 4.528 3.960 -0.000 0.000 0.262 259 G C -1.415 173.259 174.900 -0.378 0.000 1.394 259 G CA -0.311 44.630 45.100 -0.266 0.000 1.044 259 G HN 0.130 nan 8.290 nan 0.000 0.553 260 Y N -0.651 119.573 120.300 -0.127 0.000 2.485 260 Y HA 0.450 5.000 4.550 -0.000 0.000 0.345 260 Y C 0.681 176.594 175.900 0.021 0.000 0.998 260 Y CA -0.844 57.210 58.100 -0.077 0.000 1.059 260 Y CB 1.750 40.246 38.460 0.060 0.000 1.234 260 Y HN 0.715 nan 8.280 nan 0.000 0.461 261 H N -1.517 117.550 119.070 -0.005 0.000 2.615 261 H HA 0.631 5.187 4.556 -0.000 0.000 0.346 261 H C 0.390 175.375 175.328 -0.572 0.000 1.200 261 H CA -0.915 55.036 56.048 -0.161 0.000 1.264 261 H CB 1.995 31.662 29.762 -0.158 0.000 1.699 261 H HN 0.813 nan 8.280 nan 0.000 0.567 262 G N 0.023 108.267 108.800 -0.927 0.000 2.744 262 G HA2 0.134 4.094 3.960 -0.000 0.000 0.211 262 G HA3 0.134 4.094 3.960 -0.000 0.000 0.211 262 G C 0.371 174.787 174.900 -0.806 0.000 1.146 262 G CA -0.238 44.025 45.100 -1.395 0.000 0.787 262 G HN 0.541 nan 8.290 nan 0.000 0.534 263 R N -0.725 119.334 120.500 -0.735 0.000 2.680 263 R HA 0.329 4.669 4.340 -0.000 0.000 0.269 263 R C -3.136 172.638 176.300 -0.876 0.000 1.026 263 R CA -1.866 53.921 56.100 -0.522 0.000 0.889 263 R CB 1.783 31.936 30.300 -0.244 0.000 1.241 263 R HN -0.150 nan 8.270 nan 0.000 0.463 264 P HA -0.018 nan 4.420 nan 0.000 0.265 264 P C -0.638 176.493 177.300 -0.281 0.000 1.187 264 P CA 0.570 63.451 63.100 -0.365 0.000 0.766 264 P CB 0.257 31.878 31.700 -0.133 0.000 0.820 265 N N -1.336 117.285 118.700 -0.131 0.000 2.741 265 N HA -0.189 4.551 4.740 -0.000 0.000 0.251 265 N C -0.309 175.161 175.510 -0.067 0.000 1.112 265 N CA 0.926 53.944 53.050 -0.055 0.000 0.750 265 N CB -0.615 37.850 38.487 -0.035 0.000 1.119 265 N HN 0.386 nan 8.380 nan 0.000 0.561 266 K N 0.403 120.717 120.400 -0.143 0.000 2.267 266 K HA 0.454 4.774 4.320 -0.000 0.000 0.246 266 K C -2.394 174.256 176.600 0.083 0.000 0.954 266 K CA -1.692 54.558 56.287 -0.061 0.000 0.824 266 K CB 1.457 33.870 32.500 -0.145 0.000 1.167 266 K HN -0.109 nan 8.250 nan 0.000 0.431 267 P HA 0.004 nan 4.420 nan 0.000 0.271 267 P C 0.194 177.624 177.300 0.218 0.000 1.218 267 P CA -0.421 62.739 63.100 0.100 0.000 0.780 267 P CB 0.498 32.194 31.700 -0.006 0.000 0.901 268 V N -0.854 119.126 119.914 0.109 0.000 3.096 268 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 268 V C 0.069 176.384 176.094 0.370 0.000 1.088 268 V CA 0.044 62.396 62.300 0.086 0.000 1.129 268 V CB 0.439 32.046 31.823 -0.361 0.000 1.014 268 V HN 0.641 nan 8.190 nan 0.000 0.486 269 D N 1.476 122.136 120.400 0.434 0.000 2.970 269 D HA 0.303 4.943 4.640 -0.000 0.000 0.230 269 D C 0.763 177.344 176.300 0.468 0.000 1.276 269 D CA -0.005 54.310 54.000 0.525 0.000 0.910 269 D CB 2.236 43.365 40.800 0.549 0.000 1.590 269 D HN 0.632 nan 8.370 nan 0.000 0.551 270 T N 1.895 116.759 114.554 0.517 0.000 2.649 270 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 270 T C 2.017 176.832 174.700 0.191 0.000 1.036 270 T CA 2.397 64.748 62.100 0.419 0.000 1.157 270 T CB -0.649 68.412 68.868 0.322 0.000 0.861 270 T HN 0.783 nan 8.240 nan 0.000 0.445 271 C N 0.370 119.741 119.300 0.118 0.000 2.409 271 C HA -0.064 4.396 4.460 -0.000 0.000 0.284 271 C C 2.194 176.941 174.990 -0.406 0.000 1.354 271 C CA -0.160 58.704 59.018 -0.257 0.000 1.787 271 C CB -2.121 25.362 27.740 -0.428 0.000 1.900 271 C HN 0.498 nan 8.230 nan 0.000 0.520 272 Y N 1.859 122.254 120.300 0.159 0.000 2.571 272 Y HA 0.034 4.584 4.550 -0.000 0.000 0.294 272 Y C 2.802 178.654 175.900 -0.079 0.000 1.141 272 Y CA 1.238 59.432 58.100 0.157 0.000 1.308 272 Y CB -0.662 37.939 38.460 0.236 0.000 1.002 272 Y HN 0.341 nan 8.280 nan 0.000 0.551 273 S N -0.431 115.282 115.700 0.021 0.000 2.442 273 S HA -0.153 4.317 4.470 -0.000 0.000 0.236 273 S C 1.644 176.052 174.600 -0.321 0.000 1.007 273 S CA 1.097 59.214 58.200 -0.137 0.000 0.965 273 S CB -0.355 62.869 63.200 0.041 0.000 0.773 273 S HN 0.544 nan 8.310 nan 0.000 0.504 274 F N 0.078 119.746 119.950 -0.470 0.000 2.315 274 F HA 0.208 4.735 4.527 -0.000 0.000 0.284 274 F C 1.563 177.014 175.800 -0.581 0.000 1.049 274 F CA 0.028 57.670 58.000 -0.597 0.000 1.323 274 F CB -0.683 37.888 39.000 -0.716 0.000 1.113 274 F HN 0.153 nan 8.300 nan 0.000 0.544 275 W N 0.567 121.509 121.300 -0.597 0.000 2.301 275 W HA -0.247 4.412 4.660 -0.000 0.000 0.325 275 W C 2.340 178.656 176.519 -0.337 0.000 1.250 275 W CA 1.717 58.705 57.345 -0.594 0.000 1.261 275 W CB -0.998 28.346 29.460 -0.195 0.000 1.157 275 W HN -0.149 nan 8.180 nan 0.000 0.473 276 V N 0.283 120.213 119.914 0.025 0.000 2.346 276 V HA -0.095 4.025 4.120 -0.000 0.000 0.244 276 V C 2.403 178.337 176.094 -0.267 0.000 1.037 276 V CA 1.926 64.205 62.300 -0.036 0.000 1.029 276 V CB -1.637 30.177 31.823 -0.015 0.000 0.663 276 V HN 0.380 nan 8.190 nan 0.000 0.454 277 G N 0.184 108.642 108.800 -0.571 0.000 2.476 277 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 277 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 277 G C 1.762 176.265 174.900 -0.663 0.000 1.164 277 G CA 1.271 45.963 45.100 -0.680 0.000 0.768 277 G HN 0.607 nan 8.290 nan 0.000 0.560 278 A N -0.023 122.368 122.820 -0.715 0.000 1.933 278 A HA 0.000 4.320 4.320 -0.000 0.000 0.218 278 A C 2.531 180.008 177.584 -0.179 0.000 1.175 278 A CA 2.442 54.142 52.037 -0.561 0.000 0.628 278 A CB -0.829 17.553 19.000 -1.029 0.000 0.814 278 A HN 0.323 nan 8.150 nan 0.000 0.444 279 T N 0.463 114.982 114.554 -0.059 0.000 2.737 279 T HA -0.069 4.281 4.350 -0.000 0.000 0.265 279 T C 1.809 176.532 174.700 0.038 0.000 1.038 279 T CA 1.407 63.539 62.100 0.055 0.000 1.144 279 T CB -0.381 68.563 68.868 0.126 0.000 0.866 279 T HN 0.372 nan 8.240 nan 0.000 0.434 280 L N 0.685 121.932 121.223 0.040 0.000 2.079 280 L HA -0.134 4.206 4.340 -0.000 0.000 0.210 280 L C 2.628 179.579 176.870 0.134 0.000 1.081 280 L CA 1.216 56.140 54.840 0.140 0.000 0.752 280 L CB -0.422 41.805 42.059 0.280 0.000 0.896 280 L HN 0.185 nan 8.230 nan 0.000 0.433 281 K N 0.854 121.266 120.400 0.021 0.000 2.057 281 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 281 K C 1.939 178.557 176.600 0.029 0.000 1.050 281 K CA 1.491 57.789 56.287 0.019 0.000 0.935 281 K CB -0.342 32.068 32.500 -0.151 0.000 0.715 281 K HN 0.174 nan 8.250 nan 0.000 0.439 282 L N 0.333 121.565 121.223 0.016 0.000 2.191 282 L HA -0.078 4.262 4.340 -0.000 0.000 0.212 282 L C 1.796 178.695 176.870 0.049 0.000 1.103 282 L CA 0.796 55.655 54.840 0.031 0.000 0.769 282 L CB -0.237 41.838 42.059 0.027 0.000 0.908 282 L HN 0.174 nan 8.230 nan 0.000 0.438 283 L N -0.647 120.614 121.223 0.065 0.000 2.591 283 L HA 0.024 4.364 4.340 -0.000 0.000 0.228 283 L C 0.656 177.582 176.870 0.093 0.000 1.133 283 L CA 0.097 54.983 54.840 0.078 0.000 0.880 283 L CB -0.177 41.933 42.059 0.085 0.000 1.033 283 L HN 0.198 nan 8.230 nan 0.000 0.450 284 K N 0.465 120.917 120.400 0.087 0.000 3.129 284 K HA -0.198 4.122 4.320 -0.000 0.000 0.273 284 K C 0.620 177.272 176.600 0.087 0.000 1.123 284 K CA 1.001 57.335 56.287 0.079 0.000 0.800 284 K CB -1.534 31.007 32.500 0.069 0.000 1.238 284 K HN 0.595 nan 8.250 nan 0.000 0.492 285 I N -4.361 116.289 120.570 0.133 0.000 4.160 285 I HA 0.175 4.345 4.170 -0.000 0.000 0.325 285 I C 1.239 177.443 176.117 0.145 0.000 1.455 285 I CA -0.667 60.733 61.300 0.166 0.000 1.142 285 I CB 0.072 38.266 38.000 0.323 0.000 1.262 285 I HN -0.011 nan 8.210 nan 0.000 0.483 286 F N 3.452 123.415 119.950 0.022 0.000 2.216 286 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 286 F C 2.562 178.442 175.800 0.134 0.000 1.085 286 F CA 2.351 60.402 58.000 0.085 0.000 1.326 286 F CB -0.114 38.913 39.000 0.045 0.000 1.027 286 F HN 0.377 nan 8.300 nan 0.000 0.497 287 Q N -1.269 118.458 119.800 -0.121 0.000 2.297 287 Q HA -0.257 4.083 4.340 -0.000 0.000 0.208 287 Q C 1.153 176.860 176.000 -0.488 0.000 0.981 287 Q CA 1.992 57.585 55.803 -0.349 0.000 0.876 287 Q CB -1.094 27.348 28.738 -0.494 0.000 0.921 287 Q HN 0.621 nan 8.270 nan 0.000 0.446 288 Y N 2.047 122.292 120.300 -0.092 0.000 2.457 288 Y HA 0.128 4.678 4.550 -0.000 0.000 0.263 288 Y C 1.129 176.965 175.900 -0.106 0.000 1.164 288 Y CA -0.107 57.932 58.100 -0.102 0.000 1.274 288 Y CB 0.499 38.932 38.460 -0.044 0.000 1.097 288 Y HN 0.166 nan 8.280 nan 0.000 0.523 289 T N -1.725 112.811 114.554 -0.030 0.000 2.788 289 T HA 0.047 4.397 4.350 -0.000 0.000 0.280 289 T C 0.107 174.810 174.700 0.004 0.000 0.984 289 T CA -0.968 61.131 62.100 -0.003 0.000 0.972 289 T CB 1.099 69.956 68.868 -0.017 0.000 1.039 289 T HN 0.113 nan 8.240 nan 0.000 0.530 290 N N 0.593 119.315 118.700 0.037 0.000 2.415 290 N HA 0.125 4.865 4.740 -0.000 0.000 0.246 290 N C 0.352 175.987 175.510 0.209 0.000 1.078 290 N CA -0.427 52.656 53.050 0.055 0.000 0.942 290 N CB -0.144 38.341 38.487 -0.003 0.000 1.140 290 N HN 0.709 nan 8.380 nan 0.000 0.501 291 F N 1.523 121.416 119.950 -0.094 0.000 2.113 291 F HA -0.181 4.345 4.527 -0.000 0.000 0.297 291 F C 2.226 178.032 175.800 0.009 0.000 1.103 291 F CA 0.586 58.558 58.000 -0.048 0.000 1.248 291 F CB 0.229 39.196 39.000 -0.056 0.000 0.999 291 F HN 0.484 nan 8.300 nan 0.000 0.475 292 E N 1.389 121.714 120.200 0.208 0.000 2.038 292 E HA -0.220 4.130 4.350 -0.000 0.000 0.195 292 E C 1.832 178.493 176.600 0.102 0.000 1.000 292 E CA 1.748 58.223 56.400 0.125 0.000 0.803 292 E CB -0.234 29.515 29.700 0.082 0.000 0.750 292 E HN 0.226 nan 8.360 nan 0.000 0.448 293 K N -0.074 120.375 120.400 0.082 0.000 2.147 293 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 293 K C 2.080 178.745 176.600 0.109 0.000 1.049 293 K CA 1.213 57.542 56.287 0.069 0.000 0.936 293 K CB -0.247 32.263 32.500 0.015 0.000 0.722 293 K HN 0.115 nan 8.250 nan 0.000 0.446 294 N N 1.727 120.498 118.700 0.118 0.000 2.135 294 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 294 N C 1.752 177.374 175.510 0.187 0.000 1.027 294 N CA 1.276 54.436 53.050 0.184 0.000 0.849 294 N CB -0.023 38.618 38.487 0.256 0.000 1.002 294 N HN 0.073 nan 8.380 nan 0.000 0.425 295 R N 0.262 120.834 120.500 0.121 0.000 2.081 295 R HA -0.116 4.224 4.340 -0.000 0.000 0.235 295 R C 2.060 178.422 176.300 0.103 0.000 1.131 295 R CA 1.845 57.994 56.100 0.081 0.000 0.960 295 R CB -0.534 29.801 30.300 0.058 0.000 0.856 295 R HN 0.422 nan 8.270 nan 0.000 0.436 296 N N -0.922 117.846 118.700 0.112 0.000 2.104 296 N HA -0.271 4.469 4.740 -0.000 0.000 0.190 296 N C 1.836 177.407 175.510 0.101 0.000 1.024 296 N CA 1.488 54.598 53.050 0.100 0.000 0.853 296 N CB -0.259 38.284 38.487 0.094 0.000 1.008 296 N HN 0.328 nan 8.380 nan 0.000 0.424 297 Y N 1.152 121.499 120.300 0.079 0.000 2.145 297 Y HA -0.100 4.450 4.550 -0.000 0.000 0.286 297 Y C 1.931 177.910 175.900 0.131 0.000 1.145 297 Y CA 1.570 59.728 58.100 0.096 0.000 1.148 297 Y CB -0.332 38.182 38.460 0.089 0.000 0.981 297 Y HN 0.126 nan 8.280 nan 0.000 0.507 298 I N -0.059 120.562 120.570 0.085 0.000 2.151 298 I HA -0.376 3.794 4.170 -0.000 0.000 0.243 298 I C 2.328 178.513 176.117 0.113 0.000 1.080 298 I CA 1.671 62.996 61.300 0.042 0.000 1.339 298 I CB -0.605 37.401 38.000 0.011 0.000 1.039 298 I HN 0.266 nan 8.210 nan 0.000 0.409 299 L N 0.549 121.859 121.223 0.147 0.000 2.191 299 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 299 L C 2.676 179.591 176.870 0.075 0.000 1.103 299 L CA 1.442 56.413 54.840 0.219 0.000 0.769 299 L CB -0.657 41.507 42.059 0.174 0.000 0.908 299 L HN 0.395 nan 8.230 nan 0.000 0.438 300 S N -1.493 114.179 115.700 -0.047 0.000 2.507 300 S HA -0.114 4.356 4.470 -0.000 0.000 0.235 300 S C 1.667 176.202 174.600 -0.109 0.000 0.988 300 S CA 1.076 59.218 58.200 -0.096 0.000 0.944 300 S CB -0.594 62.516 63.200 -0.150 0.000 0.762 300 S HN 0.563 nan 8.310 nan 0.000 0.526 301 T N -2.004 112.498 114.554 -0.087 0.000 3.092 301 T HA 0.261 4.611 4.350 -0.000 0.000 0.258 301 T C 0.322 175.027 174.700 0.008 0.000 1.031 301 T CA -0.518 61.572 62.100 -0.016 0.000 0.925 301 T CB -0.215 68.658 68.868 0.009 0.000 1.036 301 T HN 0.456 nan 8.240 nan 0.000 0.544 302 Q N 1.830 121.588 119.800 -0.071 0.000 2.332 302 Q HA 0.089 4.429 4.340 -0.000 0.000 0.263 302 Q C -0.764 175.073 176.000 -0.273 0.000 0.979 302 Q CA -0.252 55.297 55.803 -0.423 0.000 0.885 302 Q CB 0.546 29.067 28.738 -0.362 0.000 1.218 302 Q HN 0.305 nan 8.270 nan 0.000 0.405 303 D N 4.147 124.356 120.400 -0.319 0.000 2.411 303 D HA 0.075 4.715 4.640 -0.000 0.000 0.225 303 D C 0.431 176.603 176.300 -0.212 0.000 1.156 303 D CA -0.048 53.839 54.000 -0.187 0.000 0.874 303 D CB 0.577 41.295 40.800 -0.137 0.000 1.034 303 D HN 0.601 nan 8.370 nan 0.000 0.502 304 R N 2.520 122.919 120.500 -0.169 0.000 2.241 304 R HA -0.071 4.269 4.340 -0.000 0.000 0.224 304 R C 1.540 177.749 176.300 -0.152 0.000 1.101 304 R CA 0.270 56.265 56.100 -0.175 0.000 0.995 304 R CB 0.316 30.543 30.300 -0.123 0.000 0.870 304 R HN 0.489 nan 8.270 nan 0.000 0.463 305 L N 0.261 121.417 121.223 -0.113 0.000 2.121 305 L HA -0.026 4.314 4.340 -0.000 0.000 0.200 305 L C 2.100 178.920 176.870 -0.083 0.000 1.077 305 L CA 1.468 56.256 54.840 -0.086 0.000 0.766 305 L CB -0.561 41.466 42.059 -0.054 0.000 0.931 305 L HN 0.049 nan 8.230 nan 0.000 0.452 306 V N -1.179 118.700 119.914 -0.058 0.000 3.506 306 V HA 0.439 4.559 4.120 -0.000 0.000 0.263 306 V C 0.873 176.995 176.094 0.047 0.000 1.203 306 V CA 0.645 62.944 62.300 -0.001 0.000 1.133 306 V CB -0.291 31.559 31.823 0.045 0.000 0.802 306 V HN 0.641 nan 8.190 nan 0.000 0.459 307 G N -0.704 108.031 108.800 -0.107 0.000 2.710 307 G HA2 0.396 4.356 3.960 -0.000 0.000 0.668 307 G HA3 0.396 4.356 3.960 -0.000 0.000 0.668 307 G C 0.575 175.207 174.900 -0.446 0.000 1.320 307 G CA -0.293 44.663 45.100 -0.240 0.000 0.860 307 G HN 2.440 nan 8.290 nan 0.000 0.538 308 G N -2.059 106.387 108.800 -0.590 0.000 2.828 308 G HA2 0.361 4.321 3.960 -0.000 0.000 0.463 308 G HA3 0.361 4.321 3.960 -0.000 0.000 0.463 308 G C -0.402 174.019 174.900 -0.798 0.000 1.394 308 G CA 0.329 44.691 45.100 -1.230 0.000 0.862 308 G HN 1.826 nan 8.290 nan 0.000 0.540 309 F N -0.039 119.632 119.950 -0.466 0.000 2.593 309 F HA 0.837 5.364 4.527 -0.000 0.000 0.320 309 F C 0.833 176.566 175.800 -0.112 0.000 1.060 309 F CA 0.030 57.904 58.000 -0.210 0.000 0.940 309 F CB 2.077 40.977 39.000 -0.166 0.000 1.268 309 F HN 1.001 nan 8.300 nan 0.000 0.475 310 A N 1.072 123.953 122.820 0.102 0.000 2.309 310 A HA 0.545 4.865 4.320 -0.000 0.000 0.317 310 A C 0.781 178.256 177.584 -0.181 0.000 1.134 310 A CA -0.611 51.397 52.037 -0.048 0.000 0.866 310 A CB 1.300 20.290 19.000 -0.017 0.000 1.329 310 A HN 0.884 nan 8.150 nan 0.000 0.477 311 K N -0.985 119.053 120.400 -0.603 0.000 2.155 311 K HA -0.003 4.316 4.320 -0.000 0.000 0.203 311 K C -0.454 176.079 176.600 -0.112 0.000 1.052 311 K CA 0.649 56.567 56.287 -0.615 0.000 0.948 311 K CB 0.031 31.874 32.500 -1.096 0.000 0.728 311 K HN 0.576 nan 8.250 nan 0.000 0.448 312 W N 1.691 123.020 121.300 0.048 0.000 2.882 312 W HA 0.407 5.067 4.660 -0.000 0.000 0.345 312 W C -2.635 173.897 176.519 0.021 0.000 1.125 312 W CA -3.157 54.257 57.345 0.115 0.000 1.167 312 W CB 0.260 29.786 29.460 0.110 0.000 1.431 312 W HN -0.202 nan 8.180 nan 0.000 0.543 313 P HA 0.137 nan 4.420 nan 0.000 0.272 313 P C 0.202 177.570 177.300 0.113 0.000 1.223 313 P CA 1.077 64.230 63.100 0.088 0.000 0.784 313 P CB 0.252 31.968 31.700 0.028 0.000 0.923 314 D N -1.535 118.907 120.400 0.070 0.000 2.723 314 D HA -0.140 4.500 4.640 -0.000 0.000 0.236 314 D C 0.081 176.431 176.300 0.084 0.000 1.138 314 D CA 1.235 55.276 54.000 0.068 0.000 0.676 314 D CB -1.975 38.856 40.800 0.051 0.000 1.069 314 D HN 0.571 nan 8.370 nan 0.000 0.430 315 S N -2.112 113.648 115.700 0.100 0.000 2.599 315 S HA 0.605 5.075 4.470 -0.000 0.000 0.287 315 S C -0.518 174.158 174.600 0.127 0.000 1.105 315 S CA -0.433 57.813 58.200 0.077 0.000 0.899 315 S CB 1.295 64.576 63.200 0.136 0.000 1.100 315 S HN 0.537 nan 8.310 nan 0.000 0.482 316 H N 2.771 121.869 119.070 0.048 0.000 2.803 316 H HA 0.268 4.824 4.556 -0.000 0.000 0.330 316 H C -1.881 173.479 175.328 0.053 0.000 1.057 316 H CA -1.460 54.622 56.048 0.058 0.000 1.458 316 H CB 0.618 30.429 29.762 0.081 0.000 1.470 316 H HN 0.444 nan 8.280 nan 0.000 0.560 317 P HA 0.049 nan 4.420 nan 0.000 0.274 317 P C -0.996 176.474 177.300 0.282 0.000 1.237 317 P CA -0.342 62.836 63.100 0.129 0.000 0.793 317 P CB 1.428 33.117 31.700 -0.019 0.000 0.977 318 D N -1.216 119.366 120.400 0.303 0.000 2.596 318 D HA 0.452 5.092 4.640 -0.000 0.000 0.262 318 D C 0.830 177.398 176.300 0.447 0.000 1.210 318 D CA -0.973 53.292 54.000 0.442 0.000 0.873 318 D CB 0.348 41.378 40.800 0.383 0.000 1.408 318 D HN 0.174 nan 8.370 nan 0.000 0.441 319 A N 0.210 123.320 122.820 0.484 0.000 1.908 319 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 319 A C 2.001 179.623 177.584 0.063 0.000 1.181 319 A CA 1.583 53.908 52.037 0.481 0.000 0.627 319 A CB -1.005 18.287 19.000 0.485 0.000 0.818 319 A HN 0.636 nan 8.150 nan 0.000 0.445 320 L N -1.402 119.723 121.223 -0.164 0.000 1.994 320 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 320 L C 2.461 179.055 176.870 -0.460 0.000 1.071 320 L CA 2.258 56.635 54.840 -0.771 0.000 0.745 320 L CB -0.378 41.489 42.059 -0.320 0.000 0.892 320 L HN 0.551 nan 8.230 nan 0.000 0.431 321 H N -0.740 118.293 119.070 -0.062 0.000 2.495 321 H HA 0.047 4.603 4.556 -0.000 0.000 0.287 321 H C 2.134 177.421 175.328 -0.069 0.000 1.033 321 H CA 0.973 57.006 56.048 -0.025 0.000 1.307 321 H CB -0.090 29.685 29.762 0.021 0.000 1.401 321 H HN 0.515 nan 8.280 nan 0.000 0.555 322 A N 0.306 123.155 122.820 0.048 0.000 1.873 322 A HA -0.215 4.105 4.320 -0.000 0.000 0.215 322 A C 2.061 179.665 177.584 0.033 0.000 1.186 322 A CA 1.481 53.531 52.037 0.022 0.000 0.616 322 A CB -0.886 17.961 19.000 -0.255 0.000 0.823 322 A HN 0.521 nan 8.150 nan 0.000 0.442 323 Y N -0.571 119.655 120.300 -0.122 0.000 2.163 323 Y HA -0.154 4.395 4.550 -0.000 0.000 0.288 323 Y C 1.916 177.446 175.900 -0.616 0.000 1.136 323 Y CA 1.694 59.579 58.100 -0.359 0.000 1.147 323 Y CB -0.531 37.497 38.460 -0.720 0.000 0.987 323 Y HN 0.281 nan 8.280 nan 0.000 0.509 324 F N -0.366 119.208 119.950 -0.627 0.000 2.325 324 F HA -0.005 4.522 4.527 -0.000 0.000 0.299 324 F C 2.541 177.957 175.800 -0.641 0.000 1.090 324 F CA 0.761 58.279 58.000 -0.803 0.000 1.392 324 F CB -0.639 37.913 39.000 -0.747 0.000 1.053 324 F HN 0.145 nan 8.300 nan 0.000 0.521 325 G N 0.423 108.951 108.800 -0.453 0.000 2.402 325 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 325 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 325 G C 1.691 176.111 174.900 -0.799 0.000 1.162 325 G CA 0.679 45.359 45.100 -0.698 0.000 0.777 325 G HN 0.319 nan 8.290 nan 0.000 0.539 326 I N 0.318 120.454 120.570 -0.722 0.000 2.252 326 I HA -0.183 3.987 4.170 -0.000 0.000 0.245 326 I C 2.712 178.537 176.117 -0.486 0.000 1.102 326 I CA 0.598 61.590 61.300 -0.512 0.000 1.385 326 I CB -0.178 37.692 38.000 -0.217 0.000 1.064 326 I HN 0.189 nan 8.210 nan 0.000 0.414 327 C N 0.733 119.666 119.300 -0.612 0.000 2.422 327 C HA -0.077 4.383 4.460 -0.000 0.000 0.279 327 C C 2.922 177.739 174.990 -0.287 0.000 1.305 327 C CA 0.933 59.638 59.018 -0.521 0.000 1.757 327 C CB -1.705 25.511 27.740 -0.874 0.000 1.962 327 C HN 0.668 nan 8.230 nan 0.000 0.499 328 G N 0.379 109.003 108.800 -0.295 0.000 2.421 328 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 328 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 328 G C 1.405 176.152 174.900 -0.254 0.000 1.171 328 G CA 0.621 45.581 45.100 -0.234 0.000 0.775 328 G HN 0.340 nan 8.290 nan 0.000 0.543 329 L N 1.238 122.273 121.223 -0.314 0.000 2.046 329 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 329 L C 3.078 179.786 176.870 -0.270 0.000 1.077 329 L CA 1.900 56.554 54.840 -0.310 0.000 0.747 329 L CB -1.104 40.682 42.059 -0.454 0.000 0.896 329 L HN 0.335 nan 8.230 nan 0.000 0.432 330 S N -0.817 114.722 115.700 -0.268 0.000 2.383 330 S HA -0.171 4.299 4.470 -0.000 0.000 0.229 330 S C 2.003 176.509 174.600 -0.156 0.000 1.030 330 S CA 0.907 58.991 58.200 -0.194 0.000 1.002 330 S CB -0.127 62.965 63.200 -0.180 0.000 0.829 330 S HN 0.251 nan 8.310 nan 0.000 0.467 331 L N 1.114 122.210 121.223 -0.211 0.000 2.131 331 L HA 0.100 4.440 4.340 -0.000 0.000 0.210 331 L C 2.241 179.066 176.870 -0.074 0.000 1.092 331 L CA 1.681 56.368 54.840 -0.254 0.000 0.759 331 L CB -1.064 40.575 42.059 -0.701 0.000 0.903 331 L HN 0.492 nan 8.230 nan 0.000 0.435 332 M N -1.304 118.203 119.600 -0.155 0.000 2.495 332 M HA 0.053 4.533 4.480 -0.000 0.000 0.237 332 M C -0.404 175.877 176.300 -0.032 0.000 1.131 332 M CA 0.057 55.188 55.300 -0.282 0.000 1.032 332 M CB 0.135 32.399 32.600 -0.559 0.000 1.513 332 M HN 0.112 nan 8.290 nan 0.000 0.488 333 E N 1.824 121.997 120.200 -0.045 0.000 3.783 333 E HA -0.166 4.184 4.350 -0.000 0.000 0.154 333 E C -0.386 176.191 176.600 -0.038 0.000 1.748 333 E CA 0.152 56.541 56.400 -0.019 0.000 0.854 333 E CB -0.667 29.060 29.700 0.045 0.000 1.075 333 E HN 0.263 nan 8.360 nan 0.000 0.360 334 E N 1.465 121.601 120.200 -0.107 0.000 2.204 334 E HA 0.315 4.665 4.350 -0.000 0.000 0.276 334 E C -0.611 175.940 176.600 -0.082 0.000 0.974 334 E CA -0.566 55.754 56.400 -0.134 0.000 0.815 334 E CB 1.579 31.088 29.700 -0.317 0.000 1.119 334 E HN 0.206 nan 8.360 nan 0.000 0.393 335 S N 3.074 118.764 115.700 -0.017 0.000 2.629 335 S HA 0.302 4.772 4.470 -0.000 0.000 0.302 335 S C 1.007 175.656 174.600 0.081 0.000 1.244 335 S CA 1.376 59.600 58.200 0.041 0.000 1.098 335 S CB -0.770 62.473 63.200 0.073 0.000 0.858 335 S HN 0.965 nan 8.310 nan 0.000 0.502 336 G N 4.107 112.954 108.800 0.078 0.000 2.175 336 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.244 336 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.244 336 G C 0.046 175.013 174.900 0.112 0.000 0.982 336 G CA 0.128 45.302 45.100 0.123 0.000 0.641 336 G HN 0.725 nan 8.290 nan 0.000 0.527 337 I N 1.487 122.072 120.570 0.025 0.000 2.355 337 I HA 0.305 4.475 4.170 -0.000 0.000 0.288 337 I C 1.057 177.163 176.117 -0.019 0.000 0.999 337 I CA -1.143 60.150 61.300 -0.013 0.000 1.163 337 I CB 1.297 39.209 38.000 -0.146 0.000 1.316 337 I HN 0.098 nan 8.210 nan 0.000 0.454 338 C N 4.825 124.126 119.300 0.001 0.000 2.702 338 C HA 0.251 4.711 4.460 -0.000 0.000 0.411 338 C C 1.234 176.215 174.990 -0.016 0.000 1.286 338 C CA -0.595 58.424 59.018 0.001 0.000 1.979 338 C CB -0.446 27.301 27.740 0.012 0.000 2.728 338 C HN 0.847 nan 8.230 nan 0.000 0.652 339 K N 1.634 122.034 120.400 -0.001 0.000 2.401 339 K HA 0.467 4.787 4.320 -0.000 0.000 0.278 339 K C -0.368 176.243 176.600 0.018 0.000 1.018 339 K CA -0.127 56.160 56.287 -0.001 0.000 0.981 339 K CB 0.353 32.859 32.500 0.011 0.000 0.933 339 K HN 0.806 nan 8.250 nan 0.000 0.477 340 V N 3.547 123.471 119.914 0.017 0.000 2.472 340 V HA 0.280 4.400 4.120 -0.000 0.000 0.290 340 V C -0.208 175.978 176.094 0.154 0.000 1.037 340 V CA -0.790 61.555 62.300 0.075 0.000 0.908 340 V CB 1.415 33.261 31.823 0.039 0.000 0.985 340 V HN 0.989 nan 8.190 nan 0.000 0.454 341 H N 9.495 128.629 119.070 0.106 0.000 3.157 341 H HA 0.317 4.873 4.556 -0.000 0.000 0.260 341 H C -1.681 173.766 175.328 0.198 0.000 1.232 341 H CA -1.978 54.144 56.048 0.123 0.000 1.488 341 H CB 1.329 31.163 29.762 0.119 0.000 1.548 341 H HN 0.544 nan 8.280 nan 0.000 0.487 342 P HA -0.182 nan 4.420 nan 0.000 0.219 342 P C 0.786 178.386 177.300 0.499 0.000 1.144 342 P CA 1.644 64.951 63.100 0.346 0.000 0.806 342 P CB 0.333 32.093 31.700 0.100 0.000 0.771 343 A N -1.350 121.807 122.820 0.562 0.000 2.035 343 A HA 0.129 4.449 4.320 -0.000 0.000 0.208 343 A C 1.986 179.788 177.584 0.365 0.000 1.206 343 A CA 0.188 52.466 52.037 0.402 0.000 0.773 343 A CB -0.935 18.220 19.000 0.259 0.000 0.878 343 A HN 0.134 nan 8.150 nan 0.000 0.469 344 L N -0.481 120.803 121.223 0.101 0.000 2.446 344 L HA 0.191 4.531 4.340 -0.000 0.000 0.219 344 L C 0.628 177.686 176.870 0.314 0.000 1.116 344 L CA 1.231 56.039 54.840 -0.053 0.000 0.844 344 L CB -0.644 41.085 42.059 -0.550 0.000 0.970 344 L HN 0.570 nan 8.230 nan 0.000 0.457 345 N N -0.551 118.433 118.700 0.473 0.000 2.783 345 N HA -0.169 4.571 4.740 -0.000 0.000 0.247 345 N C -0.776 175.003 175.510 0.449 0.000 1.089 345 N CA 0.924 54.305 53.050 0.552 0.000 0.690 345 N CB -1.257 37.683 38.487 0.755 0.000 0.991 345 N HN 0.264 nan 8.380 nan 0.000 0.552 346 V N -3.138 116.953 119.914 0.294 0.000 3.159 346 V HA 0.860 4.980 4.120 -0.000 0.000 0.308 346 V C 0.613 176.801 176.094 0.156 0.000 1.190 346 V CA -0.393 62.030 62.300 0.205 0.000 1.037 346 V CB 1.455 33.369 31.823 0.152 0.000 1.060 346 V HN 0.516 nan 8.190 nan 0.000 0.437 347 S N 0.460 116.215 115.700 0.090 0.000 2.584 347 S HA 0.160 4.630 4.470 -0.000 0.000 0.270 347 S C 1.382 176.045 174.600 0.104 0.000 1.346 347 S CA 0.444 58.687 58.200 0.072 0.000 1.018 347 S CB 0.859 64.077 63.200 0.029 0.000 0.899 347 S HN 1.812 nan 8.310 nan 0.000 0.542 348 T N -0.168 114.446 114.554 0.100 0.000 2.788 348 T HA -0.195 4.155 4.350 -0.000 0.000 0.268 348 T C 1.815 176.561 174.700 0.077 0.000 1.044 348 T CA 1.130 63.297 62.100 0.111 0.000 1.139 348 T CB -0.517 68.394 68.868 0.072 0.000 0.867 348 T HN 0.719 nan 8.240 nan 0.000 0.454 349 R N 1.117 121.646 120.500 0.049 0.000 2.096 349 R HA -0.154 4.186 4.340 -0.000 0.000 0.240 349 R C 2.342 178.656 176.300 0.023 0.000 1.139 349 R CA 2.116 58.233 56.100 0.029 0.000 0.952 349 R CB -0.977 29.334 30.300 0.019 0.000 0.854 349 R HN 0.448 nan 8.270 nan 0.000 0.436 350 T N 0.383 114.954 114.554 0.028 0.000 2.777 350 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 350 T C 1.855 176.565 174.700 0.016 0.000 1.040 350 T CA 1.695 63.804 62.100 0.015 0.000 1.141 350 T CB -0.226 68.654 68.868 0.019 0.000 0.868 350 T HN 0.538 nan 8.240 nan 0.000 0.444 351 S N 1.718 117.456 115.700 0.063 0.000 2.419 351 S HA -0.110 4.360 4.470 -0.000 0.000 0.233 351 S C 1.809 176.438 174.600 0.049 0.000 1.016 351 S CA 0.657 58.911 58.200 0.091 0.000 0.974 351 S CB -0.302 63.055 63.200 0.263 0.000 0.786 351 S HN 0.391 nan 8.310 nan 0.000 0.492 352 E N 1.886 122.107 120.200 0.035 0.000 2.017 352 E HA -0.108 4.242 4.350 -0.000 0.000 0.193 352 E C 2.261 178.833 176.600 -0.046 0.000 0.997 352 E CA 0.914 57.318 56.400 0.006 0.000 0.804 352 E CB -0.448 29.259 29.700 0.011 0.000 0.757 352 E HN 0.577 nan 8.360 nan 0.000 0.448 353 R N 0.584 121.051 120.500 -0.054 0.000 2.091 353 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 353 R C 2.490 178.684 176.300 -0.178 0.000 1.136 353 R CA 1.083 57.130 56.100 -0.090 0.000 0.959 353 R CB -0.373 29.889 30.300 -0.064 0.000 0.856 353 R HN 0.089 nan 8.270 nan 0.000 0.437 354 L N 1.111 122.213 121.223 -0.202 0.000 2.079 354 L HA -0.207 4.133 4.340 -0.000 0.000 0.210 354 L C 2.818 179.339 176.870 -0.582 0.000 1.081 354 L CA 2.467 57.062 54.840 -0.408 0.000 0.752 354 L CB -0.793 41.081 42.059 -0.309 0.000 0.896 354 L HN 0.171 nan 8.230 nan 0.000 0.433 355 R N -0.352 119.969 120.500 -0.298 0.000 2.070 355 R HA -0.166 4.174 4.340 -0.000 0.000 0.232 355 R C 1.979 178.164 176.300 -0.192 0.000 1.138 355 R CA 1.919 57.899 56.100 -0.200 0.000 0.936 355 R CB -1.887 28.380 30.300 -0.056 0.000 0.839 355 R HN 0.566 nan 8.270 nan 0.000 0.429 356 D N 0.808 121.112 120.400 -0.160 0.000 2.104 356 D HA -0.150 4.490 4.640 -0.000 0.000 0.194 356 D C 2.065 178.235 176.300 -0.216 0.000 0.994 356 D CA 1.443 55.362 54.000 -0.135 0.000 0.830 356 D CB -0.426 40.315 40.800 -0.097 0.000 0.959 356 D HN 0.343 nan 8.370 nan 0.000 0.452 357 L N 0.335 121.361 121.223 -0.328 0.000 2.043 357 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 357 L C 2.445 178.802 176.870 -0.855 0.000 1.075 357 L CA 1.578 56.100 54.840 -0.529 0.000 0.752 357 L CB -0.247 41.484 42.059 -0.546 0.000 0.891 357 L HN 0.216 nan 8.230 nan 0.000 0.432 358 H N -1.542 117.062 119.070 -0.776 0.000 2.321 358 H HA -0.211 4.345 4.556 -0.000 0.000 0.300 358 H C 2.464 177.622 175.328 -0.283 0.000 1.087 358 H CA 1.160 56.814 56.048 -0.657 0.000 1.319 358 H CB 0.031 29.583 29.762 -0.351 0.000 1.379 358 H HN 0.503 nan 8.280 nan 0.000 0.501 359 Q N 1.045 120.809 119.800 -0.061 0.000 2.096 359 Q HA -0.184 4.156 4.340 -0.000 0.000 0.204 359 Q C 2.410 178.415 176.000 0.008 0.000 0.982 359 Q CA 1.906 57.705 55.803 -0.006 0.000 0.850 359 Q CB -1.071 27.659 28.738 -0.014 0.000 0.901 359 Q HN 0.671 nan 8.270 nan 0.000 0.422 360 S N -1.378 114.292 115.700 -0.050 0.000 2.447 360 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 360 S C 1.636 176.339 174.600 0.171 0.000 1.006 360 S CA 0.893 59.106 58.200 0.022 0.000 0.957 360 S CB -0.448 62.741 63.200 -0.019 0.000 0.773 360 S HN 0.776 nan 8.310 nan 0.000 0.507 361 W N 2.447 123.773 121.300 0.043 0.000 2.584 361 W HA 0.314 4.974 4.660 -0.000 0.000 0.264 361 W C 1.484 178.010 176.519 0.012 0.000 1.264 361 W CA -0.015 57.345 57.345 0.026 0.000 1.306 361 W CB -0.894 28.578 29.460 0.020 0.000 1.110 361 W HN 0.447 nan 8.180 nan 0.000 0.606 362 K N 1.745 122.280 120.400 0.224 0.000 2.127 362 K HA 0.425 4.745 4.320 -0.000 0.000 0.261 362 K C 0.269 176.926 176.600 0.095 0.000 1.129 362 K CA 0.521 56.887 56.287 0.132 0.000 0.993 362 K CB -0.958 31.600 32.500 0.096 0.000 1.410 362 K HN 0.185 nan 8.250 nan 0.000 0.380 363 T N 0.000 114.605 114.554 0.085 0.000 3.816 363 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 363 T CA 0.000 62.136 62.100 0.060 0.000 1.349 363 T CB 0.000 68.907 68.868 0.065 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658