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 1tnu_1_D DATA FIRST_RESID 18 DATA SEQUENCE LDFLRDRHVR FFQRCLQVLP ERYSSLETSR LTIAFFALSG LDMLDSLDVV DATA SEQUENCE NKDDIIEWIY SLQVLPTEDR SNLDRCGFRG SSYLGIPFNP SKNPGTAHPY DATA SEQUENCE DSGHIAMTYT GLSCLIILGD DLSRVDKEAC LAGLRALQLE DGSFCAVPEG DATA SEQUENCE SENDMRFVYC ASCICYMLNN WSGMDMKKAI SYIRRSMSYD NGLAQGAGLE DATA SEQUENCE SHGGSTFCGI ASLCLMGKLE EVFSEKELNR IKRWCIMRQQ NGYHGRPNKP DATA SEQUENCE VDTCYSFWVG ATLKLLKIFQ YTNFEKNRNY ILSTQDRLVG GFAKWPDSHP DATA SEQUENCE DALHAYFGIC GLSLMEESGI CKVHPALNVS TRTSERLRDL HQSWKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.922 176.870 0.086 0.000 1.165 18 L CA 0.000 54.874 54.840 0.057 0.000 0.813 18 L CB 0.000 42.087 42.059 0.046 0.000 0.961 19 D N -0.251 120.197 120.400 0.079 0.000 2.229 19 D HA 0.292 4.931 4.640 -0.001 0.000 0.249 19 D C -0.370 176.036 176.300 0.176 0.000 1.027 19 D CA -0.301 53.767 54.000 0.114 0.000 0.923 19 D CB 1.445 42.284 40.800 0.065 0.000 1.174 19 D HN 0.216 nan 8.370 nan 0.000 0.443 20 F N 1.550 121.540 119.950 0.068 0.000 2.434 20 F HA 0.178 4.704 4.527 -0.001 0.000 0.358 20 F C -0.217 175.619 175.800 0.061 0.000 1.136 20 F CA -1.151 56.921 58.000 0.120 0.000 1.157 20 F CB 0.214 39.300 39.000 0.144 0.000 1.167 20 F HN 0.123 nan 8.300 nan 0.000 0.539 21 L N 7.802 128.771 121.223 -0.424 0.000 2.511 21 L HA 0.125 4.464 4.340 -0.001 0.000 0.239 21 L C 1.939 178.308 176.870 -0.835 0.000 1.400 21 L CA 0.518 55.021 54.840 -0.562 0.000 1.226 21 L CB -1.410 40.317 42.059 -0.554 0.000 1.475 21 L HN 0.683 nan 8.230 nan 0.000 0.428 22 R N 0.401 120.429 120.500 -0.787 0.000 2.133 22 R HA -0.228 4.112 4.340 -0.001 0.000 0.245 22 R C 1.321 177.451 176.300 -0.283 0.000 1.137 22 R CA 2.250 58.021 56.100 -0.548 0.000 0.947 22 R CB 0.157 30.371 30.300 -0.143 0.000 0.865 22 R HN 0.472 nan 8.270 nan 0.000 0.437 23 D N -0.350 119.916 120.400 -0.222 0.000 2.123 23 D HA -0.186 4.453 4.640 -0.001 0.000 0.196 23 D C 1.999 178.184 176.300 -0.192 0.000 0.992 23 D CA 1.203 55.115 54.000 -0.147 0.000 0.833 23 D CB -0.306 40.424 40.800 -0.117 0.000 0.954 23 D HN 0.167 nan 8.370 nan 0.000 0.455 24 R N 0.148 120.450 120.500 -0.329 0.000 2.105 24 R HA -0.135 4.205 4.340 -0.001 0.000 0.239 24 R C 2.104 178.192 176.300 -0.354 0.000 1.135 24 R CA 1.309 57.191 56.100 -0.364 0.000 0.967 24 R CB -0.297 29.700 30.300 -0.505 0.000 0.861 24 R HN 0.341 nan 8.270 nan 0.000 0.442 25 H N -1.061 117.843 119.070 -0.276 0.000 2.403 25 H HA 0.021 4.577 4.556 -0.001 0.000 0.298 25 H C 2.023 177.238 175.328 -0.189 0.000 1.059 25 H CA 1.495 57.348 56.048 -0.325 0.000 1.363 25 H CB -0.205 29.363 29.762 -0.324 0.000 1.410 25 H HN 0.054 nan 8.280 nan 0.000 0.528 26 V N 0.977 120.925 119.914 0.057 0.000 2.343 26 V HA -0.249 3.871 4.120 -0.001 0.000 0.247 26 V C 2.632 178.788 176.094 0.103 0.000 1.051 26 V CA 1.757 64.144 62.300 0.145 0.000 1.036 26 V CB -0.390 31.487 31.823 0.091 0.000 0.654 26 V HN 0.188 nan 8.190 nan 0.000 0.451 27 R N -0.721 119.791 120.500 0.021 0.000 2.081 27 R HA -0.143 4.196 4.340 -0.001 0.000 0.235 27 R C 2.112 178.421 176.300 0.015 0.000 1.131 27 R CA 1.844 57.945 56.100 0.002 0.000 0.960 27 R CB -0.661 29.616 30.300 -0.039 0.000 0.856 27 R HN 0.527 nan 8.270 nan 0.000 0.436 28 F N -0.098 119.759 119.950 -0.155 0.000 2.091 28 F HA -0.242 4.284 4.527 -0.001 0.000 0.299 28 F C 1.598 177.335 175.800 -0.105 0.000 1.103 28 F CA 1.663 59.550 58.000 -0.190 0.000 1.228 28 F CB -0.273 38.538 39.000 -0.315 0.000 0.984 28 F HN 0.006 nan 8.300 nan 0.000 0.477 29 F N 0.299 120.394 119.950 0.241 0.000 2.186 29 F HA -0.232 4.295 4.527 -0.001 0.000 0.299 29 F C 2.544 178.317 175.800 -0.046 0.000 1.090 29 F CA 1.089 59.154 58.000 0.108 0.000 1.307 29 F CB -0.569 38.506 39.000 0.124 0.000 1.019 29 F HN 0.020 nan 8.300 nan 0.000 0.489 30 Q N 0.174 120.056 119.800 0.138 0.000 2.084 30 Q HA -0.204 4.136 4.340 -0.001 0.000 0.202 30 Q C 2.224 178.186 176.000 -0.064 0.000 0.978 30 Q CA 1.336 57.151 55.803 0.021 0.000 0.844 30 Q CB -0.306 28.435 28.738 0.005 0.000 0.898 30 Q HN 0.428 nan 8.270 nan 0.000 0.426 31 R N -0.143 120.286 120.500 -0.119 0.000 2.120 31 R HA -0.111 4.229 4.340 -0.001 0.000 0.234 31 R C 2.404 178.561 176.300 -0.237 0.000 1.123 31 R CA 1.190 57.174 56.100 -0.193 0.000 0.975 31 R CB -0.364 29.782 30.300 -0.258 0.000 0.866 31 R HN 0.315 nan 8.270 nan 0.000 0.446 32 C N 0.467 119.617 119.300 -0.250 0.000 2.425 32 C HA -0.033 4.426 4.460 -0.001 0.000 0.277 32 C C 2.205 177.096 174.990 -0.166 0.000 1.280 32 C CA 0.335 59.219 59.018 -0.224 0.000 1.744 32 C CB -0.646 27.035 27.740 -0.098 0.000 1.989 32 C HN 0.374 nan 8.230 nan 0.000 0.491 33 L N 0.629 121.770 121.223 -0.136 0.000 2.478 33 L HA 0.010 4.349 4.340 -0.001 0.000 0.223 33 L C 2.106 178.855 176.870 -0.202 0.000 1.140 33 L CA 1.416 56.153 54.840 -0.173 0.000 0.842 33 L CB -1.427 40.547 42.059 -0.142 0.000 0.953 33 L HN 0.564 nan 8.230 nan 0.000 0.452 34 Q N -1.268 118.428 119.800 -0.174 0.000 1.900 34 Q HA 0.200 4.539 4.340 -0.001 0.000 0.322 34 Q C -0.189 175.716 176.000 -0.159 0.000 0.959 34 Q CA 0.307 56.013 55.803 -0.161 0.000 0.866 34 Q CB 0.327 28.987 28.738 -0.131 0.000 1.196 34 Q HN 0.092 nan 8.270 nan 0.000 0.458 35 V N 1.226 121.056 119.914 -0.141 0.000 2.789 35 V HA 0.424 4.543 4.120 -0.001 0.000 0.311 35 V C -0.928 175.089 176.094 -0.129 0.000 1.073 35 V CA -0.626 61.604 62.300 -0.116 0.000 0.921 35 V CB 2.021 33.794 31.823 -0.082 0.000 1.009 35 V HN 0.263 nan 8.190 nan 0.000 0.426 36 L N 4.119 125.281 121.223 -0.102 0.000 2.333 36 L HA 0.642 4.981 4.340 -0.001 0.000 0.269 36 L C -2.466 174.434 176.870 0.050 0.000 1.010 36 L CA -1.847 52.928 54.840 -0.110 0.000 0.818 36 L CB 2.043 43.992 42.059 -0.183 0.000 1.306 36 L HN 0.433 nan 8.230 nan 0.000 0.430 37 P HA 0.060 nan 4.420 nan 0.000 0.271 37 P C 0.370 177.805 177.300 0.225 0.000 1.218 37 P CA -0.382 62.838 63.100 0.200 0.000 0.780 37 P CB 0.692 32.538 31.700 0.243 0.000 0.901 38 E N 2.128 122.395 120.200 0.111 0.000 2.394 38 E HA -0.272 4.077 4.350 -0.001 0.000 0.202 38 E C 1.356 177.982 176.600 0.043 0.000 1.029 38 E CA 0.739 57.186 56.400 0.077 0.000 0.855 38 E CB 0.097 29.823 29.700 0.043 0.000 0.770 38 E HN 0.361 nan 8.360 nan 0.000 0.527 39 R N -0.840 119.655 120.500 -0.008 0.000 2.328 39 R HA -0.126 4.214 4.340 -0.001 0.000 0.207 39 R C 0.573 176.642 176.300 -0.384 0.000 1.056 39 R CA 1.000 56.977 56.100 -0.206 0.000 1.016 39 R CB -0.284 29.833 30.300 -0.305 0.000 0.872 39 R HN 0.237 nan 8.270 nan 0.000 0.471 40 Y N 1.266 121.587 120.300 0.034 0.000 2.607 40 Y HA 0.165 4.714 4.550 -0.001 0.000 0.266 40 Y C 2.004 177.925 175.900 0.035 0.000 1.178 40 Y CA -0.066 58.059 58.100 0.042 0.000 1.226 40 Y CB 0.621 39.105 38.460 0.040 0.000 1.144 40 Y HN 0.185 nan 8.280 nan 0.000 0.528 41 S N -0.548 115.210 115.700 0.096 0.000 2.420 41 S HA -0.247 4.222 4.470 -0.001 0.000 0.237 41 S C 2.002 176.630 174.600 0.047 0.000 1.023 41 S CA 1.530 59.770 58.200 0.067 0.000 0.991 41 S CB -0.731 62.491 63.200 0.038 0.000 0.792 41 S HN 0.488 nan 8.310 nan 0.000 0.488 42 S N 0.992 116.719 115.700 0.045 0.000 2.607 42 S HA 0.233 4.702 4.470 -0.001 0.000 0.224 42 S C 1.322 175.950 174.600 0.047 0.000 0.969 42 S CA 0.229 58.449 58.200 0.034 0.000 0.927 42 S CB -0.611 62.611 63.200 0.036 0.000 0.772 42 S HN 0.591 nan 8.310 nan 0.000 0.533 43 L N 0.540 121.812 121.223 0.081 0.000 2.640 43 L HA 0.347 4.686 4.340 -0.001 0.000 0.230 43 L C 2.279 179.174 176.870 0.041 0.000 1.123 43 L CA 0.095 54.986 54.840 0.085 0.000 0.900 43 L CB -0.110 42.042 42.059 0.156 0.000 1.146 43 L HN 0.213 nan 8.230 nan 0.000 0.484 44 E N 1.376 121.584 120.200 0.013 0.000 2.049 44 E HA -0.254 4.096 4.350 -0.001 0.000 0.198 44 E C 1.997 178.550 176.600 -0.079 0.000 1.007 44 E CA 2.345 58.740 56.400 -0.008 0.000 0.809 44 E CB -0.129 29.552 29.700 -0.033 0.000 0.749 44 E HN 0.403 nan 8.360 nan 0.000 0.450 45 T N -2.799 111.622 114.554 -0.223 0.000 3.160 45 T HA 0.136 4.486 4.350 -0.001 0.000 0.257 45 T C 1.142 175.742 174.700 -0.167 0.000 1.147 45 T CA 0.655 62.561 62.100 -0.324 0.000 1.064 45 T CB -0.010 68.562 68.868 -0.493 0.000 0.949 45 T HN -0.011 nan 8.240 nan 0.000 0.526 46 S N 0.158 115.807 115.700 -0.085 0.000 2.819 46 S HA 0.317 4.786 4.470 -0.001 0.000 0.249 46 S C 1.525 176.120 174.600 -0.009 0.000 1.030 46 S CA -0.711 57.449 58.200 -0.068 0.000 1.052 46 S CB 0.232 63.413 63.200 -0.031 0.000 1.017 46 S HN 0.402 nan 8.310 nan 0.000 0.576 47 R N 0.921 121.454 120.500 0.054 0.000 2.117 47 R HA -0.087 4.253 4.340 -0.001 0.000 0.243 47 R C 2.002 178.407 176.300 0.175 0.000 1.143 47 R CA 1.137 57.317 56.100 0.134 0.000 0.968 47 R CB -0.405 30.038 30.300 0.239 0.000 0.863 47 R HN 0.266 nan 8.270 nan 0.000 0.444 48 L N 0.879 122.180 121.223 0.129 0.000 2.083 48 L HA -0.150 4.189 4.340 -0.001 0.000 0.209 48 L C 2.362 179.189 176.870 -0.071 0.000 1.083 48 L CA 2.329 57.212 54.840 0.072 0.000 0.752 48 L CB -0.845 41.160 42.059 -0.091 0.000 0.899 48 L HN 0.297 nan 8.230 nan 0.000 0.433 49 T N -3.473 110.976 114.554 -0.174 0.000 2.985 49 T HA -0.071 4.278 4.350 -0.001 0.000 0.266 49 T C 1.934 176.302 174.700 -0.554 0.000 1.076 49 T CA 0.864 62.731 62.100 -0.388 0.000 1.135 49 T CB -0.381 68.252 68.868 -0.391 0.000 0.890 49 T HN 0.191 nan 8.240 nan 0.000 0.480 50 I N 2.195 122.617 120.570 -0.246 0.000 2.353 50 I HA 0.064 4.233 4.170 -0.001 0.000 0.248 50 I C 3.099 179.157 176.117 -0.099 0.000 1.119 50 I CA 1.033 62.273 61.300 -0.100 0.000 1.417 50 I CB -1.716 36.306 38.000 0.036 0.000 1.078 50 I HN 0.395 nan 8.210 nan 0.000 0.421 51 A N 0.797 123.576 122.820 -0.069 0.000 1.902 51 A HA -0.266 4.054 4.320 -0.001 0.000 0.217 51 A C 2.294 179.784 177.584 -0.157 0.000 1.181 51 A CA 1.430 53.431 52.037 -0.059 0.000 0.623 51 A CB -1.087 17.982 19.000 0.116 0.000 0.818 51 A HN 0.394 nan 8.150 nan 0.000 0.443 52 F N -0.059 119.669 119.950 -0.369 0.000 2.134 52 F HA -0.166 4.361 4.527 -0.001 0.000 0.299 52 F C 1.949 177.395 175.800 -0.590 0.000 1.097 52 F CA 1.617 59.319 58.000 -0.497 0.000 1.264 52 F CB -0.478 38.146 39.000 -0.626 0.000 1.001 52 F HN 0.258 nan 8.300 nan 0.000 0.479 53 F N 0.262 119.799 119.950 -0.688 0.000 2.126 53 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 53 F C 2.633 177.851 175.800 -0.970 0.000 1.096 53 F CA 0.615 58.017 58.000 -0.996 0.000 1.255 53 F CB -0.867 37.916 39.000 -0.362 0.000 0.997 53 F HN 0.133 nan 8.300 nan 0.000 0.479 54 A N 0.380 122.943 122.820 -0.428 0.000 1.897 54 A HA -0.086 4.234 4.320 -0.001 0.000 0.215 54 A C 2.141 179.346 177.584 -0.631 0.000 1.181 54 A CA 1.122 52.838 52.037 -0.535 0.000 0.620 54 A CB -0.923 18.012 19.000 -0.109 0.000 0.821 54 A HN 0.348 nan 8.150 nan 0.000 0.443 55 L N -1.060 119.875 121.223 -0.480 0.000 2.044 55 L HA -0.108 4.231 4.340 -0.001 0.000 0.205 55 L C 2.868 179.463 176.870 -0.459 0.000 1.075 55 L CA 1.514 56.129 54.840 -0.375 0.000 0.747 55 L CB -0.470 41.433 42.059 -0.260 0.000 0.903 55 L HN 0.450 nan 8.230 nan 0.000 0.435 56 S N -0.155 115.117 115.700 -0.713 0.000 2.423 56 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 56 S C 1.927 176.288 174.600 -0.399 0.000 1.014 56 S CA 1.157 58.974 58.200 -0.637 0.000 0.965 56 S CB -0.291 62.182 63.200 -1.210 0.000 0.785 56 S HN 0.521 nan 8.310 nan 0.000 0.495 57 G N 1.350 109.763 108.800 -0.645 0.000 2.404 57 G HA2 -0.053 3.906 3.960 -0.001 0.000 0.215 57 G HA3 -0.053 3.906 3.960 -0.001 0.000 0.215 57 G C 1.359 176.059 174.900 -0.334 0.000 1.174 57 G CA 0.621 45.355 45.100 -0.610 0.000 0.780 57 G HN 0.507 nan 8.290 nan 0.000 0.537 58 L N 0.377 121.377 121.223 -0.372 0.000 2.141 58 L HA -0.036 4.304 4.340 -0.001 0.000 0.209 58 L C 2.507 179.355 176.870 -0.037 0.000 1.094 58 L CA 1.120 55.930 54.840 -0.051 0.000 0.763 58 L CB -0.254 41.777 42.059 -0.047 0.000 0.908 58 L HN 0.177 nan 8.230 nan 0.000 0.437 59 D N 0.130 120.468 120.400 -0.104 0.000 2.097 59 D HA -0.237 4.403 4.640 -0.001 0.000 0.195 59 D C 2.142 178.427 176.300 -0.024 0.000 0.989 59 D CA 1.339 55.301 54.000 -0.063 0.000 0.827 59 D CB 0.070 40.813 40.800 -0.094 0.000 0.966 59 D HN 0.007 nan 8.370 nan 0.000 0.456 60 M N -0.294 119.287 119.600 -0.032 0.000 2.267 60 M HA 0.018 4.498 4.480 -0.001 0.000 0.263 60 M C 1.464 177.792 176.300 0.046 0.000 1.063 60 M CA 1.072 56.366 55.300 -0.010 0.000 1.090 60 M CB -0.056 32.513 32.600 -0.052 0.000 1.392 60 M HN 0.085 nan 8.290 nan 0.000 0.422 61 L N -1.219 120.061 121.223 0.096 0.000 2.628 61 L HA 0.111 4.450 4.340 -0.001 0.000 0.229 61 L C 0.158 177.091 176.870 0.105 0.000 1.137 61 L CA -0.209 54.724 54.840 0.155 0.000 0.909 61 L CB -0.459 41.746 42.059 0.243 0.000 1.137 61 L HN 0.239 nan 8.230 nan 0.000 0.470 62 D N 0.750 121.188 120.400 0.062 0.000 2.737 62 D HA -0.205 4.435 4.640 -0.001 0.000 0.238 62 D C 0.182 176.510 176.300 0.046 0.000 1.157 62 D CA 0.715 54.741 54.000 0.044 0.000 0.694 62 D CB -0.713 40.113 40.800 0.044 0.000 1.021 62 D HN 0.231 nan 8.370 nan 0.000 0.420 63 S N -0.002 115.725 115.700 0.045 0.000 3.021 63 S HA 0.192 4.661 4.470 -0.001 0.000 0.252 63 S C 1.575 176.190 174.600 0.025 0.000 0.996 63 S CA -0.593 57.634 58.200 0.044 0.000 1.084 63 S CB 0.212 63.456 63.200 0.073 0.000 1.021 63 S HN 0.394 nan 8.310 nan 0.000 0.566 64 L N 2.210 123.437 121.223 0.007 0.000 2.353 64 L HA -0.124 4.215 4.340 -0.001 0.000 0.220 64 L C 2.156 179.026 176.870 -0.001 0.000 1.133 64 L CA 1.189 56.024 54.840 -0.008 0.000 0.798 64 L CB -0.274 41.774 42.059 -0.018 0.000 0.922 64 L HN 0.489 nan 8.230 nan 0.000 0.445 65 D N -0.002 120.402 120.400 0.006 0.000 2.348 65 D HA -0.120 4.519 4.640 -0.001 0.000 0.216 65 D C 1.671 177.974 176.300 0.005 0.000 0.970 65 D CA 1.105 55.109 54.000 0.006 0.000 0.889 65 D CB -0.219 40.586 40.800 0.009 0.000 0.912 65 D HN 0.386 nan 8.370 nan 0.000 0.524 66 V N -0.788 119.130 119.914 0.007 0.000 3.630 66 V HA 0.141 4.261 4.120 -0.001 0.000 0.273 66 V C 0.700 176.791 176.094 -0.005 0.000 1.248 66 V CA 0.041 62.343 62.300 0.004 0.000 1.170 66 V CB -0.999 30.832 31.823 0.012 0.000 0.899 66 V HN 0.181 nan 8.190 nan 0.000 0.457 67 V N -2.388 117.521 119.914 -0.008 0.000 3.007 67 V HA 0.607 4.727 4.120 -0.001 0.000 0.311 67 V C -0.426 175.663 176.094 -0.008 0.000 1.120 67 V CA -0.946 61.344 62.300 -0.016 0.000 0.980 67 V CB 1.943 33.750 31.823 -0.027 0.000 1.033 67 V HN 0.226 nan 8.190 nan 0.000 0.429 68 N N 2.597 121.292 118.700 -0.008 0.000 2.448 68 N HA 0.231 4.970 4.740 -0.001 0.000 0.250 68 N C 0.899 176.421 175.510 0.020 0.000 1.136 68 N CA 0.041 53.094 53.050 0.007 0.000 0.953 68 N CB 0.887 39.378 38.487 0.007 0.000 1.251 68 N HN 0.826 nan 8.380 nan 0.000 0.502 69 K N 1.635 122.049 120.400 0.023 0.000 2.074 69 K HA -0.174 4.146 4.320 -0.001 0.000 0.209 69 K C 0.753 177.392 176.600 0.065 0.000 1.048 69 K CA 1.363 57.672 56.287 0.036 0.000 0.926 69 K CB 0.226 32.745 32.500 0.031 0.000 0.713 69 K HN 0.524 nan 8.250 nan 0.000 0.444 70 D N 1.123 121.562 120.400 0.065 0.000 2.104 70 D HA -0.154 4.485 4.640 -0.001 0.000 0.194 70 D C 1.576 177.945 176.300 0.116 0.000 0.994 70 D CA 1.266 55.318 54.000 0.087 0.000 0.830 70 D CB -0.240 40.601 40.800 0.068 0.000 0.959 70 D HN 0.184 nan 8.370 nan 0.000 0.452 71 D N 0.770 121.227 120.400 0.095 0.000 2.084 71 D HA -0.093 4.547 4.640 -0.001 0.000 0.194 71 D C 2.352 178.759 176.300 0.178 0.000 0.990 71 D CA 0.460 54.530 54.000 0.116 0.000 0.826 71 D CB -0.413 40.420 40.800 0.057 0.000 0.971 71 D HN 0.280 nan 8.370 nan 0.000 0.453 72 I N 0.776 121.428 120.570 0.137 0.000 2.286 72 I HA -0.222 3.948 4.170 -0.001 0.000 0.248 72 I C 2.381 178.660 176.117 0.269 0.000 1.115 72 I CA 0.719 62.137 61.300 0.196 0.000 1.392 72 I CB -0.206 37.853 38.000 0.099 0.000 1.065 72 I HN -0.021 nan 8.210 nan 0.000 0.418 73 I N 0.451 121.139 120.570 0.196 0.000 2.286 73 I HA -0.236 3.934 4.170 -0.001 0.000 0.248 73 I C 2.508 178.802 176.117 0.294 0.000 1.115 73 I CA 1.135 62.554 61.300 0.198 0.000 1.392 73 I CB -0.382 37.737 38.000 0.199 0.000 1.065 73 I HN 0.244 nan 8.210 nan 0.000 0.418 74 E N -0.052 120.335 120.200 0.312 0.000 2.072 74 E HA -0.245 4.104 4.350 -0.001 0.000 0.191 74 E C 1.716 178.527 176.600 0.352 0.000 0.985 74 E CA 1.096 57.698 56.400 0.337 0.000 0.801 74 E CB -0.436 29.469 29.700 0.342 0.000 0.750 74 E HN 0.598 nan 8.360 nan 0.000 0.452 75 W N 1.918 123.355 121.300 0.229 0.000 2.335 75 W HA -0.142 4.517 4.660 -0.001 0.000 0.311 75 W C 1.996 178.581 176.519 0.111 0.000 1.213 75 W CA 1.499 58.979 57.345 0.226 0.000 1.274 75 W CB -0.488 29.073 29.460 0.169 0.000 1.148 75 W HN -0.062 nan 8.180 nan 0.000 0.498 76 I N -0.611 119.969 120.570 0.017 0.000 2.163 76 I HA -0.380 3.790 4.170 -0.001 0.000 0.243 76 I C 2.157 178.181 176.117 -0.154 0.000 1.085 76 I CA 1.567 62.720 61.300 -0.244 0.000 1.347 76 I CB -0.990 36.918 38.000 -0.153 0.000 1.044 76 I HN -0.066 nan 8.210 nan 0.000 0.408 77 Y N 1.153 121.445 120.300 -0.013 0.000 2.403 77 Y HA -0.221 4.328 4.550 -0.001 0.000 0.291 77 Y C 2.931 178.674 175.900 -0.261 0.000 1.143 77 Y CA 1.416 59.482 58.100 -0.056 0.000 1.257 77 Y CB -0.598 37.837 38.460 -0.042 0.000 0.984 77 Y HN 0.282 nan 8.280 nan 0.000 0.550 78 S N -0.959 114.600 115.700 -0.236 0.000 2.515 78 S HA -0.060 4.409 4.470 -0.001 0.000 0.231 78 S C 1.494 175.855 174.600 -0.399 0.000 0.987 78 S CA 0.642 58.554 58.200 -0.480 0.000 0.936 78 S CB -0.613 62.103 63.200 -0.807 0.000 0.766 78 S HN 0.493 nan 8.310 nan 0.000 0.528 79 L N 0.484 121.484 121.223 -0.373 0.000 2.592 79 L HA 0.289 4.628 4.340 -0.001 0.000 0.227 79 L C 1.282 177.905 176.870 -0.413 0.000 1.127 79 L CA -0.036 54.606 54.840 -0.330 0.000 0.884 79 L CB -0.177 41.694 42.059 -0.313 0.000 1.065 79 L HN 0.400 nan 8.230 nan 0.000 0.457 80 Q N 1.413 120.825 119.800 -0.647 0.000 2.296 80 Q HA 0.177 4.516 4.340 -0.001 0.000 0.262 80 Q C -0.657 175.007 176.000 -0.560 0.000 0.981 80 Q CA -0.262 54.898 55.803 -1.071 0.000 0.905 80 Q CB 1.451 29.528 28.738 -1.101 0.000 1.186 80 Q HN -0.013 nan 8.270 nan 0.000 0.399 81 V N 7.055 126.685 119.914 -0.473 0.000 2.338 81 V HA 0.136 4.255 4.120 -0.001 0.000 0.255 81 V C 0.253 176.200 176.094 -0.245 0.000 1.082 81 V CA -0.068 62.064 62.300 -0.280 0.000 0.951 81 V CB -0.061 31.643 31.823 -0.199 0.000 1.102 81 V HN 0.721 nan 8.190 nan 0.000 0.489 82 L N 7.926 129.020 121.223 -0.214 0.000 2.418 82 L HA 0.442 4.781 4.340 -0.001 0.000 0.265 82 L C -1.805 174.992 176.870 -0.121 0.000 1.143 82 L CA -1.751 52.989 54.840 -0.165 0.000 0.809 82 L CB 1.154 43.121 42.059 -0.154 0.000 1.124 82 L HN 0.372 nan 8.230 nan 0.000 0.456 83 P HA 0.077 nan 4.420 nan 0.000 0.275 83 P C -0.466 176.791 177.300 -0.073 0.000 1.227 83 P CA -0.377 62.675 63.100 -0.080 0.000 0.781 83 P CB 0.706 32.364 31.700 -0.070 0.000 0.906 84 T N -1.523 112.993 114.554 -0.063 0.000 2.698 84 T HA 0.245 4.594 4.350 -0.001 0.000 0.295 84 T C 1.747 176.416 174.700 -0.050 0.000 1.007 84 T CA 0.342 62.408 62.100 -0.055 0.000 0.980 84 T CB -0.395 68.444 68.868 -0.048 0.000 1.036 84 T HN 0.443 nan 8.240 nan 0.000 0.526 85 E N 1.126 121.299 120.200 -0.045 0.000 2.048 85 E HA -0.262 4.087 4.350 -0.001 0.000 0.202 85 E C 1.646 178.223 176.600 -0.039 0.000 1.021 85 E CA 2.054 58.429 56.400 -0.041 0.000 0.825 85 E CB -1.578 28.100 29.700 -0.036 0.000 0.756 85 E HN 0.979 nan 8.360 nan 0.000 0.454 86 D N -0.537 119.841 120.400 -0.037 0.000 2.348 86 D HA -0.108 4.532 4.640 -0.001 0.000 0.216 86 D C 0.619 176.896 176.300 -0.037 0.000 0.970 86 D CA 0.627 54.606 54.000 -0.035 0.000 0.889 86 D CB -0.393 40.387 40.800 -0.033 0.000 0.912 86 D HN 0.554 nan 8.370 nan 0.000 0.524 87 R N -0.510 119.965 120.500 -0.042 0.000 3.651 87 R HA -0.155 4.185 4.340 -0.001 0.000 0.292 87 R C 0.730 177.005 176.300 -0.042 0.000 1.161 87 R CA 0.851 56.925 56.100 -0.044 0.000 0.787 87 R CB -3.014 27.260 30.300 -0.042 0.000 1.249 87 R HN 0.458 nan 8.270 nan 0.000 0.476 88 S N 0.162 115.838 115.700 -0.041 0.000 2.593 88 S HA -0.033 4.437 4.470 -0.001 0.000 0.217 88 S C 1.032 175.606 174.600 -0.044 0.000 0.966 88 S CA 0.389 58.565 58.200 -0.040 0.000 0.914 88 S CB 0.048 63.225 63.200 -0.040 0.000 0.776 88 S HN 0.543 nan 8.310 nan 0.000 0.523 89 N N 1.057 119.729 118.700 -0.047 0.000 2.338 89 N HA 0.209 4.949 4.740 -0.001 0.000 0.251 89 N C 0.840 176.319 175.510 -0.051 0.000 1.199 89 N CA -0.393 52.626 53.050 -0.051 0.000 0.879 89 N CB -0.457 37.997 38.487 -0.055 0.000 1.159 89 N HN 0.325 nan 8.380 nan 0.000 0.514 90 L N 0.233 121.428 121.223 -0.047 0.000 2.042 90 L HA -0.127 4.212 4.340 -0.001 0.000 0.210 90 L C 0.956 177.802 176.870 -0.040 0.000 1.076 90 L CA 1.388 56.201 54.840 -0.045 0.000 0.749 90 L CB -0.226 41.809 42.059 -0.040 0.000 0.893 90 L HN 0.093 nan 8.230 nan 0.000 0.432 91 D N -0.063 120.315 120.400 -0.036 0.000 2.403 91 D HA -0.109 4.531 4.640 -0.001 0.000 0.227 91 D C 1.595 177.876 176.300 -0.033 0.000 0.995 91 D CA 0.846 54.827 54.000 -0.030 0.000 0.928 91 D CB 0.053 40.835 40.800 -0.029 0.000 0.887 91 D HN 0.372 nan 8.370 nan 0.000 0.529 92 R N -0.807 119.668 120.500 -0.042 0.000 2.535 92 R HA 0.200 4.539 4.340 -0.001 0.000 0.323 92 R C 0.148 176.415 176.300 -0.055 0.000 0.979 92 R CA -0.233 55.840 56.100 -0.045 0.000 1.120 92 R CB 0.547 30.819 30.300 -0.048 0.000 1.306 92 R HN 0.037 nan 8.270 nan 0.000 0.540 93 C N 0.706 119.972 119.300 -0.058 0.000 2.595 93 C HA 0.746 5.205 4.460 -0.001 0.000 0.384 93 C C 1.410 176.368 174.990 -0.054 0.000 1.289 93 C CA 0.287 59.259 59.018 -0.077 0.000 2.372 93 C CB 0.930 28.621 27.740 -0.082 0.000 2.593 93 C HN 0.776 nan 8.230 nan 0.000 0.639 94 G N 0.548 109.299 108.800 -0.082 0.000 2.366 94 G HA2 0.274 4.233 3.960 -0.001 0.000 0.190 94 G HA3 0.274 4.233 3.960 -0.001 0.000 0.190 94 G C -1.610 173.258 174.900 -0.054 0.000 1.299 94 G CA -0.516 44.606 45.100 0.036 0.000 1.056 94 G HN 0.427 nan 8.290 nan 0.000 0.468 95 F N 1.180 121.082 119.950 -0.081 0.000 2.561 95 F HA 0.784 5.311 4.527 -0.001 0.000 0.321 95 F C 0.848 176.600 175.800 -0.080 0.000 1.065 95 F CA -0.719 57.215 58.000 -0.110 0.000 0.934 95 F CB 2.125 41.034 39.000 -0.151 0.000 1.215 95 F HN 0.422 nan 8.300 nan 0.000 0.471 96 R N -0.024 120.504 120.500 0.046 0.000 2.573 96 R HA 0.505 4.845 4.340 -0.001 0.000 0.272 96 R C 0.960 177.279 176.300 0.032 0.000 1.009 96 R CA -0.409 55.713 56.100 0.035 0.000 1.059 96 R CB 0.696 30.971 30.300 -0.041 0.000 1.112 96 R HN 0.891 nan 8.270 nan 0.000 0.517 97 G N -0.122 108.718 108.800 0.067 0.000 2.464 97 G HA2 -0.091 3.869 3.960 -0.001 0.000 0.217 97 G HA3 -0.091 3.869 3.960 -0.001 0.000 0.217 97 G C 0.284 175.219 174.900 0.059 0.000 1.138 97 G CA 0.874 45.979 45.100 0.009 0.000 0.793 97 G HN 0.630 nan 8.290 nan 0.000 0.539 98 S N -1.914 113.874 115.700 0.147 0.000 2.694 98 S HA 0.350 4.819 4.470 -0.001 0.000 0.273 98 S C 0.345 175.046 174.600 0.167 0.000 1.180 98 S CA 0.478 58.792 58.200 0.189 0.000 0.864 98 S CB 0.747 64.122 63.200 0.291 0.000 1.198 98 S HN 0.495 nan 8.310 nan 0.000 0.499 99 S N 0.217 116.025 115.700 0.180 0.000 2.622 99 S HA 0.133 4.602 4.470 -0.001 0.000 0.236 99 S C 1.279 175.915 174.600 0.059 0.000 0.956 99 S CA 0.155 58.399 58.200 0.074 0.000 0.971 99 S CB -1.326 61.956 63.200 0.137 0.000 0.782 99 S HN 1.007 nan 8.310 nan 0.000 0.468 100 Y N 0.663 120.987 120.300 0.039 0.000 2.465 100 Y HA 0.091 4.640 4.550 -0.001 0.000 0.289 100 Y C 1.436 177.348 175.900 0.021 0.000 1.150 100 Y CA 0.300 58.422 58.100 0.036 0.000 1.293 100 Y CB -0.686 37.793 38.460 0.032 0.000 0.977 100 Y HN 0.307 nan 8.280 nan 0.000 0.556 101 L N 0.470 121.325 121.223 -0.613 0.000 2.478 101 L HA 0.135 4.474 4.340 -0.001 0.000 0.223 101 L C 1.820 178.609 176.870 -0.135 0.000 1.140 101 L CA 1.051 55.625 54.840 -0.443 0.000 0.842 101 L CB -0.672 41.005 42.059 -0.638 0.000 0.953 101 L HN 0.690 nan 8.230 nan 0.000 0.452 102 G N 0.690 109.445 108.800 -0.075 0.000 2.132 102 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.234 102 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.234 102 G C 0.249 175.163 174.900 0.024 0.000 0.989 102 G CA -0.285 44.823 45.100 0.013 0.000 0.676 102 G HN 0.272 nan 8.290 nan 0.000 0.522 103 I N 2.838 123.395 120.570 -0.023 0.000 2.556 103 I HA 0.203 4.372 4.170 -0.001 0.000 0.284 103 I C -0.842 175.288 176.117 0.021 0.000 1.114 103 I CA -1.648 59.650 61.300 -0.004 0.000 1.418 103 I CB 0.665 38.623 38.000 -0.071 0.000 1.394 103 I HN 0.019 nan 8.210 nan 0.000 0.552 104 P HA -0.093 nan 4.420 nan 0.000 0.263 104 P C -0.393 176.963 177.300 0.093 0.000 1.195 104 P CA -0.089 63.057 63.100 0.077 0.000 0.762 104 P CB 0.273 32.008 31.700 0.058 0.000 0.799 105 F N 3.913 123.867 119.950 0.006 0.000 2.548 105 F HA -0.059 4.467 4.527 -0.001 0.000 0.403 105 F C 0.519 176.319 175.800 -0.000 0.000 1.004 105 F CA 0.923 58.930 58.000 0.011 0.000 1.177 105 F CB -0.088 38.935 39.000 0.038 0.000 0.974 105 F HN 0.369 nan 8.300 nan 0.000 0.541 106 N N 7.713 126.099 118.700 -0.523 0.000 2.664 106 N HA 0.287 5.026 4.740 -0.001 0.000 0.268 106 N C -2.864 172.361 175.510 -0.475 0.000 1.222 106 N CA -1.838 50.997 53.050 -0.358 0.000 0.805 106 N CB 1.294 39.672 38.487 -0.181 0.000 1.399 106 N HN 0.162 nan 8.380 nan 0.000 0.547 107 P HA 0.061 nan 4.420 nan 0.000 0.237 107 P C -0.685 176.509 177.300 -0.177 0.000 1.701 107 P CA 0.205 63.134 63.100 -0.284 0.000 0.955 107 P CB -0.617 31.016 31.700 -0.112 0.000 1.937 108 S N -1.045 114.542 115.700 -0.188 0.000 3.549 108 S HA -0.226 4.244 4.470 -0.001 0.000 0.366 108 S C 1.428 175.917 174.600 -0.185 0.000 1.012 108 S CA 1.621 59.715 58.200 -0.178 0.000 1.141 108 S CB -1.701 61.405 63.200 -0.156 0.000 0.910 108 S HN 0.718 nan 8.310 nan 0.000 0.471 109 K N 0.222 120.533 120.400 -0.148 0.000 2.190 109 K HA 0.200 4.520 4.320 -0.001 0.000 0.202 109 K C 0.527 177.073 176.600 -0.091 0.000 1.045 109 K CA 1.074 57.294 56.287 -0.112 0.000 0.976 109 K CB -0.075 32.380 32.500 -0.075 0.000 0.849 109 K HN 0.595 nan 8.250 nan 0.000 0.468 110 N N 0.730 119.379 118.700 -0.085 0.000 2.485 110 N HA 0.387 5.127 4.740 -0.001 0.000 0.280 110 N C -2.706 172.755 175.510 -0.081 0.000 1.205 110 N CA -1.836 51.172 53.050 -0.070 0.000 0.959 110 N CB 0.989 39.444 38.487 -0.052 0.000 1.206 110 N HN 0.134 nan 8.380 nan 0.000 0.545 111 P HA 0.100 nan 4.420 nan 0.000 0.272 111 P C 0.150 177.404 177.300 -0.076 0.000 1.240 111 P CA -0.211 62.846 63.100 -0.072 0.000 0.791 111 P CB 0.219 31.884 31.700 -0.059 0.000 0.978 112 G N 0.336 109.087 108.800 -0.082 0.000 2.441 112 G HA2 0.357 4.316 3.960 -0.001 0.000 0.243 112 G HA3 0.357 4.316 3.960 -0.001 0.000 0.243 112 G C 0.096 174.960 174.900 -0.060 0.000 1.281 112 G CA -0.189 44.861 45.100 -0.084 0.000 0.854 112 G HN 0.643 nan 8.290 nan 0.000 0.560 113 T N -0.068 114.454 114.554 -0.052 0.000 2.733 113 T HA 0.619 4.969 4.350 -0.001 0.000 0.294 113 T C 0.623 175.318 174.700 -0.008 0.000 0.956 113 T CA -0.057 62.026 62.100 -0.028 0.000 0.987 113 T CB 1.222 70.081 68.868 -0.016 0.000 0.920 113 T HN 1.074 nan 8.240 nan 0.000 0.470 114 A N 3.439 126.252 122.820 -0.011 0.000 2.555 114 A HA 0.351 4.671 4.320 -0.001 0.000 0.233 114 A C 0.314 177.930 177.584 0.052 0.000 1.060 114 A CA 0.064 52.101 52.037 -0.001 0.000 0.759 114 A CB -0.175 18.808 19.000 -0.027 0.000 0.995 114 A HN 1.094 nan 8.150 nan 0.000 0.506 115 H N 2.599 121.629 119.070 -0.065 0.000 3.137 115 H HA 0.281 4.837 4.556 -0.001 0.000 0.336 115 H C -2.498 172.776 175.328 -0.090 0.000 1.055 115 H CA -1.229 54.787 56.048 -0.052 0.000 1.349 115 H CB 1.794 31.532 29.762 -0.040 0.000 1.939 115 H HN 0.368 nan 8.280 nan 0.000 0.487 116 P HA -0.107 nan 4.420 nan 0.000 0.218 116 P C 0.151 177.205 177.300 -0.410 0.000 1.146 116 P CA 1.456 64.406 63.100 -0.249 0.000 0.813 116 P CB 0.087 31.570 31.700 -0.362 0.000 0.778 117 Y N -2.351 118.169 120.300 0.367 0.000 2.641 117 Y HA 0.274 4.824 4.550 -0.001 0.000 0.248 117 Y C 0.251 176.115 175.900 -0.061 0.000 1.170 117 Y CA -0.990 57.190 58.100 0.134 0.000 1.201 117 Y CB 0.030 38.576 38.460 0.144 0.000 1.232 117 Y HN -0.145 nan 8.280 nan 0.000 0.537 118 D N 1.452 121.818 120.400 -0.056 0.000 2.280 118 D HA 0.470 5.109 4.640 -0.001 0.000 0.243 118 D C -0.261 175.982 176.300 -0.096 0.000 1.129 118 D CA 0.154 54.029 54.000 -0.208 0.000 0.848 118 D CB 0.750 41.353 40.800 -0.328 0.000 1.107 118 D HN 0.149 nan 8.370 nan 0.000 0.471 119 S N 1.473 117.128 115.700 -0.075 0.000 2.611 119 S HA 0.734 5.203 4.470 -0.001 0.000 0.268 119 S C 0.136 174.721 174.600 -0.025 0.000 1.156 119 S CA -0.889 57.281 58.200 -0.049 0.000 0.817 119 S CB 0.799 63.985 63.200 -0.024 0.000 1.122 119 S HN 0.471 nan 8.310 nan 0.000 0.466 120 G N 0.030 108.817 108.800 -0.022 0.000 2.599 120 G HA2 0.490 4.449 3.960 -0.001 0.000 0.264 120 G HA3 0.490 4.449 3.960 -0.001 0.000 0.264 120 G C -0.773 174.163 174.900 0.061 0.000 1.200 120 G CA -0.274 44.839 45.100 0.023 0.000 0.896 120 G HN 0.859 nan 8.290 nan 0.000 0.536 121 H N 0.932 119.994 119.070 -0.013 0.000 2.658 121 H HA 0.228 4.783 4.556 -0.001 0.000 0.337 121 H C 1.082 176.368 175.328 -0.070 0.000 1.009 121 H CA -0.713 55.302 56.048 -0.054 0.000 1.231 121 H CB 1.771 31.518 29.762 -0.026 0.000 1.508 121 H HN 0.385 nan 8.280 nan 0.000 0.517 122 I N 4.015 124.427 120.570 -0.264 0.000 2.236 122 I HA -0.342 3.828 4.170 -0.001 0.000 0.249 122 I C 1.936 178.092 176.117 0.065 0.000 1.102 122 I CA 1.929 63.140 61.300 -0.149 0.000 1.365 122 I CB -0.060 37.752 38.000 -0.314 0.000 1.051 122 I HN 0.711 nan 8.210 nan 0.000 0.420 123 A N -0.197 122.789 122.820 0.276 0.000 2.066 123 A HA -0.132 4.188 4.320 -0.001 0.000 0.218 123 A C 2.097 179.772 177.584 0.151 0.000 1.157 123 A CA 1.112 53.356 52.037 0.346 0.000 0.670 123 A CB -0.263 19.010 19.000 0.454 0.000 0.804 123 A HN 0.429 nan 8.150 nan 0.000 0.453 124 M N -0.948 118.739 119.600 0.145 0.000 2.357 124 M HA 0.003 4.482 4.480 -0.001 0.000 0.266 124 M C 2.000 178.244 176.300 -0.093 0.000 1.095 124 M CA 1.514 56.800 55.300 -0.022 0.000 1.156 124 M CB -1.896 30.722 32.600 0.031 0.000 1.365 124 M HN 0.318 nan 8.290 nan 0.000 0.447 125 T N 0.550 115.112 114.554 0.013 0.000 2.746 125 T HA -0.166 4.183 4.350 -0.001 0.000 0.267 125 T C 1.699 176.280 174.700 -0.198 0.000 1.039 125 T CA 1.456 63.531 62.100 -0.041 0.000 1.142 125 T CB -0.468 68.445 68.868 0.074 0.000 0.866 125 T HN 0.347 nan 8.240 nan 0.000 0.444 126 Y N 3.076 123.245 120.300 -0.219 0.000 2.070 126 Y HA -0.201 4.348 4.550 -0.001 0.000 0.279 126 Y C 2.710 178.395 175.900 -0.358 0.000 1.134 126 Y CA 1.922 59.861 58.100 -0.267 0.000 1.113 126 Y CB -1.299 37.029 38.460 -0.220 0.000 0.981 126 Y HN 0.293 nan 8.280 nan 0.000 0.487 127 T N -1.907 112.067 114.554 -0.967 0.000 2.881 127 T HA -0.047 4.302 4.350 -0.001 0.000 0.270 127 T C 2.189 176.500 174.700 -0.648 0.000 1.068 127 T CA 1.114 62.551 62.100 -1.105 0.000 1.131 127 T CB -1.349 67.000 68.868 -0.864 0.000 0.871 127 T HN 0.450 nan 8.240 nan 0.000 0.479 128 G N 1.917 110.348 108.800 -0.616 0.000 2.434 128 G HA2 -0.032 3.927 3.960 -0.001 0.000 0.214 128 G HA3 -0.032 3.927 3.960 -0.001 0.000 0.214 128 G C 1.487 175.951 174.900 -0.726 0.000 1.202 128 G CA 0.693 45.340 45.100 -0.754 0.000 0.788 128 G HN 0.501 nan 8.290 nan 0.000 0.539 129 L N 0.580 121.375 121.223 -0.713 0.000 2.042 129 L HA -0.137 4.203 4.340 -0.001 0.000 0.210 129 L C 3.113 179.826 176.870 -0.262 0.000 1.076 129 L CA 1.398 55.984 54.840 -0.424 0.000 0.749 129 L CB -0.525 41.381 42.059 -0.255 0.000 0.893 129 L HN 0.336 nan 8.230 nan 0.000 0.432 130 S N -0.957 114.570 115.700 -0.287 0.000 2.359 130 S HA -0.240 4.229 4.470 -0.001 0.000 0.224 130 S C 2.174 176.723 174.600 -0.085 0.000 1.035 130 S CA 1.701 59.800 58.200 -0.168 0.000 1.018 130 S CB -0.333 62.652 63.200 -0.359 0.000 0.876 130 S HN 0.509 nan 8.310 nan 0.000 0.448 131 C N 1.016 120.237 119.300 -0.133 0.000 2.429 131 C HA 0.045 4.504 4.460 -0.001 0.000 0.277 131 C C 2.520 177.450 174.990 -0.101 0.000 1.262 131 C CA 0.604 59.571 59.018 -0.085 0.000 1.733 131 C CB -1.572 26.109 27.740 -0.099 0.000 2.010 131 C HN 0.585 nan 8.230 nan 0.000 0.483 132 L N 0.394 121.519 121.223 -0.163 0.000 2.012 132 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 132 L C 2.400 179.243 176.870 -0.045 0.000 1.073 132 L CA 1.726 56.491 54.840 -0.125 0.000 0.748 132 L CB -0.584 41.356 42.059 -0.198 0.000 0.891 132 L HN 0.357 nan 8.230 nan 0.000 0.431 133 I N -0.230 120.314 120.570 -0.043 0.000 2.226 133 I HA -0.325 3.844 4.170 -0.001 0.000 0.245 133 I C 2.433 178.538 176.117 -0.020 0.000 1.100 133 I CA 1.498 62.787 61.300 -0.019 0.000 1.374 133 I CB -0.263 37.725 38.000 -0.021 0.000 1.057 133 I HN 0.197 nan 8.210 nan 0.000 0.413 134 I N 0.491 121.044 120.570 -0.028 0.000 2.264 134 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 134 I C 2.142 178.241 176.117 -0.031 0.000 1.111 134 I CA 1.463 62.741 61.300 -0.036 0.000 1.382 134 I CB -0.234 37.727 38.000 -0.065 0.000 1.060 134 I HN 0.237 nan 8.210 nan 0.000 0.418 135 L N 0.168 121.377 121.223 -0.023 0.000 2.599 135 L HA 0.127 4.467 4.340 -0.001 0.000 0.230 135 L C 1.628 178.507 176.870 0.015 0.000 1.141 135 L CA 0.680 55.517 54.840 -0.005 0.000 0.877 135 L CB -0.229 41.834 42.059 0.006 0.000 1.009 135 L HN 0.523 nan 8.230 nan 0.000 0.447 136 G N -0.621 108.187 108.800 0.014 0.000 2.194 136 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.236 136 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.236 136 G C 0.232 175.162 174.900 0.051 0.000 0.987 136 G CA 0.081 45.196 45.100 0.025 0.000 0.635 136 G HN 0.385 nan 8.290 nan 0.000 0.520 137 D N 1.021 121.464 120.400 0.071 0.000 2.378 137 D HA 0.267 4.906 4.640 -0.001 0.000 0.238 137 D C 1.054 177.433 176.300 0.131 0.000 1.180 137 D CA 0.791 54.867 54.000 0.125 0.000 0.895 137 D CB 0.628 41.533 40.800 0.176 0.000 1.192 137 D HN 0.356 nan 8.370 nan 0.000 0.438 138 D N 0.989 121.494 120.400 0.175 0.000 2.368 138 D HA 0.059 4.698 4.640 -0.001 0.000 0.218 138 D C 0.959 177.457 176.300 0.330 0.000 1.112 138 D CA -0.333 53.797 54.000 0.217 0.000 0.834 138 D CB -0.006 40.914 40.800 0.200 0.000 0.953 138 D HN 0.248 nan 8.370 nan 0.000 0.505 139 L N 0.263 121.672 121.223 0.310 0.000 4.429 139 L HA -0.305 4.034 4.340 -0.001 0.000 0.422 139 L C 1.786 178.798 176.870 0.237 0.000 1.149 139 L CA 1.055 56.094 54.840 0.333 0.000 0.972 139 L CB -2.947 39.338 42.059 0.377 0.000 2.059 139 L HN 0.350 nan 8.230 nan 0.000 0.870 140 S N -1.286 114.522 115.700 0.179 0.000 2.399 140 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 140 S C 1.684 176.276 174.600 -0.014 0.000 1.022 140 S CA 1.283 59.512 58.200 0.048 0.000 0.983 140 S CB -0.221 63.000 63.200 0.035 0.000 0.803 140 S HN 0.646 nan 8.310 nan 0.000 0.480 141 R N 0.661 121.142 120.500 -0.031 0.000 2.320 141 R HA 0.323 4.662 4.340 -0.001 0.000 0.211 141 R C -0.590 175.753 176.300 0.071 0.000 0.931 141 R CA -0.069 55.913 56.100 -0.196 0.000 1.071 141 R CB 0.191 29.986 30.300 -0.841 0.000 1.025 141 R HN 0.253 nan 8.270 nan 0.000 0.495 142 V N 1.774 121.822 119.914 0.223 0.000 2.432 142 V HA 0.015 4.134 4.120 -0.001 0.000 0.275 142 V C 0.213 176.337 176.094 0.051 0.000 1.043 142 V CA -0.609 61.833 62.300 0.237 0.000 0.925 142 V CB 1.419 33.396 31.823 0.257 0.000 0.985 142 V HN 0.108 nan 8.190 nan 0.000 0.466 143 D N 5.009 125.415 120.400 0.010 0.000 2.508 143 D HA 0.090 4.730 4.640 -0.001 0.000 0.224 143 D C 1.295 177.569 176.300 -0.043 0.000 1.171 143 D CA -0.056 53.917 54.000 -0.046 0.000 1.006 143 D CB 0.448 41.208 40.800 -0.067 0.000 1.073 143 D HN 0.519 nan 8.370 nan 0.000 0.513 144 K N 1.359 121.716 120.400 -0.070 0.000 2.059 144 K HA -0.199 4.120 4.320 -0.001 0.000 0.212 144 K C 1.474 178.029 176.600 -0.074 0.000 1.050 144 K CA 1.038 57.275 56.287 -0.084 0.000 0.927 144 K CB 0.232 32.628 32.500 -0.173 0.000 0.714 144 K HN 0.345 nan 8.250 nan 0.000 0.447 145 E N 0.387 120.539 120.200 -0.081 0.000 2.106 145 E HA -0.136 4.214 4.350 -0.001 0.000 0.192 145 E C 2.048 178.618 176.600 -0.050 0.000 0.984 145 E CA 1.108 57.469 56.400 -0.065 0.000 0.806 145 E CB -0.179 29.482 29.700 -0.065 0.000 0.750 145 E HN 0.350 nan 8.360 nan 0.000 0.458 146 A N 0.732 123.521 122.820 -0.052 0.000 1.898 146 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 146 A C 2.635 180.197 177.584 -0.037 0.000 1.181 146 A CA 1.336 53.343 52.037 -0.049 0.000 0.620 146 A CB -0.886 18.076 19.000 -0.063 0.000 0.819 146 A HN 0.335 nan 8.150 nan 0.000 0.442 147 C N -0.626 118.659 119.300 -0.024 0.000 2.432 147 C HA -0.070 4.389 4.460 -0.001 0.000 0.277 147 C C 2.642 177.623 174.990 -0.015 0.000 1.249 147 C CA 1.041 60.059 59.018 -0.001 0.000 1.725 147 C CB -1.523 26.240 27.740 0.038 0.000 2.028 147 C HN 0.624 nan 8.230 nan 0.000 0.477 148 L N 0.999 122.205 121.223 -0.029 0.000 2.083 148 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 148 L C 2.864 179.728 176.870 -0.009 0.000 1.083 148 L CA 1.557 56.379 54.840 -0.029 0.000 0.752 148 L CB -0.789 41.245 42.059 -0.041 0.000 0.899 148 L HN 0.358 nan 8.230 nan 0.000 0.433 149 A N 0.366 123.176 122.820 -0.016 0.000 1.898 149 A HA -0.100 4.219 4.320 -0.001 0.000 0.216 149 A C 2.418 179.999 177.584 -0.005 0.000 1.181 149 A CA 1.663 53.693 52.037 -0.011 0.000 0.620 149 A CB -1.171 17.815 19.000 -0.023 0.000 0.819 149 A HN 0.427 nan 8.150 nan 0.000 0.442 150 G N -0.464 108.330 108.800 -0.010 0.000 2.422 150 G HA2 -0.156 3.804 3.960 -0.001 0.000 0.218 150 G HA3 -0.156 3.804 3.960 -0.001 0.000 0.218 150 G C 1.583 176.491 174.900 0.014 0.000 1.146 150 G CA 0.895 45.990 45.100 -0.008 0.000 0.769 150 G HN 0.405 nan 8.290 nan 0.000 0.547 151 L N -0.182 121.054 121.223 0.022 0.000 1.994 151 L HA -0.061 4.278 4.340 -0.001 0.000 0.208 151 L C 3.210 180.180 176.870 0.166 0.000 1.071 151 L CA 1.248 56.127 54.840 0.065 0.000 0.745 151 L CB -0.283 41.782 42.059 0.011 0.000 0.892 151 L HN 0.197 nan 8.230 nan 0.000 0.431 152 R N -0.498 120.069 120.500 0.112 0.000 2.119 152 R HA -0.224 4.115 4.340 -0.001 0.000 0.246 152 R C 2.163 178.492 176.300 0.048 0.000 1.146 152 R CA 1.538 57.698 56.100 0.099 0.000 0.962 152 R CB -0.505 29.824 30.300 0.048 0.000 0.863 152 R HN 0.459 nan 8.270 nan 0.000 0.442 153 A N 0.689 123.526 122.820 0.029 0.000 2.125 153 A HA -0.095 4.224 4.320 -0.001 0.000 0.219 153 A C 1.985 179.563 177.584 -0.010 0.000 1.156 153 A CA 1.061 53.097 52.037 -0.003 0.000 0.671 153 A CB -0.309 18.685 19.000 -0.009 0.000 0.794 153 A HN 0.214 nan 8.150 nan 0.000 0.459 154 L N -1.110 120.138 121.223 0.042 0.000 2.446 154 L HA 0.048 4.387 4.340 -0.001 0.000 0.219 154 L C 1.402 178.218 176.870 -0.090 0.000 1.116 154 L CA 0.004 54.875 54.840 0.051 0.000 0.844 154 L CB -0.222 41.940 42.059 0.172 0.000 0.970 154 L HN 0.497 nan 8.230 nan 0.000 0.457 155 Q N 1.389 120.996 119.800 -0.322 0.000 2.314 155 Q HA 0.319 4.659 4.340 -0.001 0.000 0.258 155 Q C -0.598 175.145 176.000 -0.429 0.000 0.954 155 Q CA -0.087 55.207 55.803 -0.848 0.000 0.890 155 Q CB 0.934 29.056 28.738 -1.027 0.000 1.210 155 Q HN 0.231 nan 8.270 nan 0.000 0.410 156 L N 2.404 123.381 121.223 -0.409 0.000 2.400 156 L HA 0.316 4.656 4.340 -0.001 0.000 0.264 156 L C 1.788 178.549 176.870 -0.183 0.000 1.061 156 L CA 0.036 54.741 54.840 -0.224 0.000 0.799 156 L CB 0.545 42.502 42.059 -0.170 0.000 1.240 156 L HN 0.910 nan 8.230 nan 0.000 0.461 157 E N 0.744 120.881 120.200 -0.104 0.000 2.130 157 E HA -0.261 4.088 4.350 -0.001 0.000 0.196 157 E C 1.274 177.845 176.600 -0.048 0.000 0.998 157 E CA 1.696 58.056 56.400 -0.067 0.000 0.806 157 E CB -0.824 28.855 29.700 -0.036 0.000 0.738 157 E HN 0.872 nan 8.360 nan 0.000 0.459 158 D N -2.012 118.368 120.400 -0.034 0.000 2.363 158 D HA 0.230 4.869 4.640 -0.001 0.000 0.226 158 D C 1.510 177.841 176.300 0.052 0.000 1.020 158 D CA 1.191 55.218 54.000 0.045 0.000 0.892 158 D CB 0.002 40.882 40.800 0.132 0.000 0.900 158 D HN 0.870 nan 8.370 nan 0.000 0.531 159 G N -0.121 108.620 108.800 -0.099 0.000 2.234 159 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.235 159 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.235 159 G C 0.557 175.266 174.900 -0.318 0.000 0.997 159 G CA 0.428 45.452 45.100 -0.126 0.000 0.623 159 G HN 0.811 nan 8.290 nan 0.000 0.514 160 S N -0.184 115.174 115.700 -0.569 0.000 2.640 160 S HA 0.816 5.285 4.470 -0.001 0.000 0.262 160 S C -0.140 174.191 174.600 -0.449 0.000 1.232 160 S CA -0.255 57.543 58.200 -0.671 0.000 0.988 160 S CB 1.216 63.689 63.200 -1.212 0.000 1.034 160 S HN 0.571 nan 8.310 nan 0.000 0.569 161 F N -1.417 118.450 119.950 -0.138 0.000 2.593 161 F HA 0.597 5.123 4.527 -0.001 0.000 0.320 161 F C 0.267 176.127 175.800 0.099 0.000 1.060 161 F CA -1.003 56.991 58.000 -0.010 0.000 0.940 161 F CB 1.519 40.538 39.000 0.031 0.000 1.268 161 F HN 0.669 nan 8.300 nan 0.000 0.475 162 C N 0.430 119.838 119.300 0.181 0.000 2.345 162 C HA 0.702 5.162 4.460 -0.001 0.000 0.370 162 C C 1.436 176.227 174.990 -0.332 0.000 1.209 162 C CA -0.070 58.972 59.018 0.040 0.000 2.133 162 C CB 1.363 29.091 27.740 -0.020 0.000 2.293 162 C HN 0.970 nan 8.230 nan 0.000 0.544 163 A N 0.366 122.753 122.820 -0.721 0.000 1.997 163 A HA 0.386 4.705 4.320 -0.001 0.000 0.212 163 A C 0.594 177.756 177.584 -0.703 0.000 1.178 163 A CA 1.122 52.440 52.037 -1.198 0.000 0.698 163 A CB -0.153 17.842 19.000 -1.675 0.000 0.842 163 A HN 1.288 nan 8.150 nan 0.000 0.458 164 V N -4.784 114.908 119.914 -0.370 0.000 2.925 164 V HA 0.512 4.632 4.120 -0.001 0.000 0.311 164 V C -2.354 173.688 176.094 -0.087 0.000 1.104 164 V CA -1.614 60.579 62.300 -0.178 0.000 0.954 164 V CB 1.885 33.663 31.823 -0.074 0.000 1.022 164 V HN 0.064 nan 8.190 nan 0.000 0.427 165 P HA -0.116 nan 4.420 nan 0.000 0.219 165 P C 0.920 178.213 177.300 -0.011 0.000 1.146 165 P CA 1.405 64.487 63.100 -0.030 0.000 0.808 165 P CB 0.425 32.108 31.700 -0.027 0.000 0.779 166 E N -0.199 120.007 120.200 0.010 0.000 2.338 166 E HA 0.224 4.574 4.350 -0.001 0.000 0.197 166 E C 1.123 177.743 176.600 0.033 0.000 1.007 166 E CA 0.883 57.305 56.400 0.038 0.000 0.849 166 E CB -0.619 29.133 29.700 0.086 0.000 0.774 166 E HN 0.374 nan 8.360 nan 0.000 0.506 167 G N -0.499 108.308 108.800 0.013 0.000 2.640 167 G HA2 0.239 4.198 3.960 -0.001 0.000 0.686 167 G HA3 0.239 4.198 3.960 -0.001 0.000 0.686 167 G C -0.335 174.581 174.900 0.027 0.000 1.229 167 G CA -0.492 44.618 45.100 0.017 0.000 0.796 167 G HN 0.624 nan 8.290 nan 0.000 0.654 168 S N -0.471 115.252 115.700 0.039 0.000 2.669 168 S HA 0.725 5.194 4.470 -0.001 0.000 0.266 168 S C -0.426 174.243 174.600 0.114 0.000 1.149 168 S CA 0.122 58.367 58.200 0.076 0.000 0.842 168 S CB 1.358 64.592 63.200 0.057 0.000 1.160 168 S HN 2.087 nan 8.310 nan 0.000 0.487 169 E N 1.381 121.683 120.200 0.170 0.000 2.409 169 E HA 0.296 4.645 4.350 -0.001 0.000 0.257 169 E C -0.808 175.938 176.600 0.243 0.000 1.150 169 E CA -0.380 56.120 56.400 0.166 0.000 0.942 169 E CB 0.085 29.873 29.700 0.146 0.000 0.979 169 E HN 0.758 nan 8.360 nan 0.000 0.447 170 N N 0.637 119.432 118.700 0.158 0.000 2.249 170 N HA 0.400 5.139 4.740 -0.001 0.000 0.296 170 N C -1.374 174.166 175.510 0.050 0.000 1.051 170 N CA -0.525 52.623 53.050 0.164 0.000 0.815 170 N CB 2.141 40.671 38.487 0.073 0.000 1.487 170 N HN 0.636 nan 8.380 nan 0.000 0.475 171 D N -0.307 120.080 120.400 -0.021 0.000 2.879 171 D HA 0.116 4.755 4.640 -0.001 0.000 0.346 171 D C 0.569 176.856 176.300 -0.022 0.000 1.390 171 D CA -0.660 53.330 54.000 -0.016 0.000 0.838 171 D CB 0.448 41.204 40.800 -0.073 0.000 1.416 171 D HN 0.213 nan 8.370 nan 0.000 0.493 172 M N 0.035 119.700 119.600 0.107 0.000 2.202 172 M HA 0.050 4.529 4.480 -0.001 0.000 0.262 172 M C 1.832 178.146 176.300 0.022 0.000 1.063 172 M CA 1.765 57.145 55.300 0.132 0.000 1.097 172 M CB -0.389 32.278 32.600 0.112 0.000 1.382 172 M HN 0.458 nan 8.290 nan 0.000 0.413 173 R N -1.286 119.119 120.500 -0.159 0.000 2.096 173 R HA -0.178 4.162 4.340 -0.001 0.000 0.240 173 R C 2.065 178.376 176.300 0.018 0.000 1.139 173 R CA 2.094 58.093 56.100 -0.168 0.000 0.952 173 R CB -0.725 29.299 30.300 -0.460 0.000 0.854 173 R HN 0.430 nan 8.270 nan 0.000 0.436 174 F N -0.374 119.630 119.950 0.091 0.000 2.456 174 F HA -0.083 4.444 4.527 -0.001 0.000 0.298 174 F C 2.250 178.009 175.800 -0.068 0.000 1.104 174 F CA -0.120 57.897 58.000 0.029 0.000 1.435 174 F CB 0.012 39.047 39.000 0.059 0.000 1.078 174 F HN -0.167 nan 8.300 nan 0.000 0.546 175 V N -0.368 119.655 119.914 0.181 0.000 2.358 175 V HA -0.324 3.795 4.120 -0.001 0.000 0.246 175 V C 2.037 178.141 176.094 0.016 0.000 1.047 175 V CA 1.772 64.147 62.300 0.125 0.000 1.035 175 V CB -0.768 31.197 31.823 0.236 0.000 0.658 175 V HN 0.385 nan 8.190 nan 0.000 0.452 176 Y N 0.231 120.509 120.300 -0.036 0.000 2.224 176 Y HA -0.257 4.293 4.550 -0.001 0.000 0.289 176 Y C 2.522 178.296 175.900 -0.210 0.000 1.146 176 Y CA 1.590 59.640 58.100 -0.084 0.000 1.182 176 Y CB -0.704 37.744 38.460 -0.019 0.000 0.983 176 Y HN 0.236 nan 8.280 nan 0.000 0.524 177 C N 0.284 119.422 119.300 -0.271 0.000 2.432 177 C HA -0.125 4.334 4.460 -0.001 0.000 0.277 177 C C 3.080 177.789 174.990 -0.468 0.000 1.249 177 C CA 1.251 60.005 59.018 -0.440 0.000 1.725 177 C CB -1.733 25.977 27.740 -0.052 0.000 2.028 177 C HN 0.737 nan 8.230 nan 0.000 0.477 178 A N 0.342 122.856 122.820 -0.510 0.000 1.877 178 A HA -0.172 4.147 4.320 -0.001 0.000 0.216 178 A C 2.263 179.573 177.584 -0.456 0.000 1.186 178 A CA 2.377 54.025 52.037 -0.648 0.000 0.620 178 A CB -0.878 17.261 19.000 -1.435 0.000 0.822 178 A HN 0.558 nan 8.150 nan 0.000 0.443 179 S N -0.848 114.649 115.700 -0.339 0.000 2.359 179 S HA -0.225 4.245 4.470 -0.001 0.000 0.224 179 S C 1.962 176.364 174.600 -0.329 0.000 1.035 179 S CA 1.526 59.633 58.200 -0.156 0.000 1.018 179 S CB -0.771 62.455 63.200 0.042 0.000 0.876 179 S HN 0.716 nan 8.310 nan 0.000 0.448 180 C N 1.247 120.245 119.300 -0.503 0.000 2.425 180 C HA -0.006 4.454 4.460 -0.001 0.000 0.277 180 C C 2.438 177.292 174.990 -0.227 0.000 1.280 180 C CA 0.285 59.049 59.018 -0.422 0.000 1.744 180 C CB -1.410 25.857 27.740 -0.788 0.000 1.989 180 C HN 0.545 nan 8.230 nan 0.000 0.491 181 I N 0.002 120.403 120.570 -0.281 0.000 2.142 181 I HA -0.237 3.933 4.170 -0.001 0.000 0.240 181 I C 2.598 178.541 176.117 -0.291 0.000 1.078 181 I CA 1.509 62.688 61.300 -0.203 0.000 1.343 181 I CB -0.581 37.302 38.000 -0.195 0.000 1.046 181 I HN 0.351 nan 8.210 nan 0.000 0.405 182 C N -0.173 118.818 119.300 -0.514 0.000 2.413 182 C HA -0.239 4.221 4.460 -0.001 0.000 0.276 182 C C 2.802 177.242 174.990 -0.917 0.000 1.248 182 C CA 0.778 59.289 59.018 -0.845 0.000 1.742 182 C CB -1.086 25.810 27.740 -1.406 0.000 2.017 182 C HN 0.508 nan 8.230 nan 0.000 0.481 183 Y N 1.007 120.810 120.300 -0.829 0.000 2.145 183 Y HA -0.190 4.360 4.550 -0.001 0.000 0.286 183 Y C 2.503 178.362 175.900 -0.068 0.000 1.145 183 Y CA 1.799 59.713 58.100 -0.311 0.000 1.148 183 Y CB -0.383 38.048 38.460 -0.048 0.000 0.981 183 Y HN 0.238 nan 8.280 nan 0.000 0.507 184 M N -0.615 119.045 119.600 0.100 0.000 2.175 184 M HA -0.183 4.297 4.480 -0.001 0.000 0.264 184 M C 1.650 178.072 176.300 0.205 0.000 1.063 184 M CA 1.415 56.824 55.300 0.182 0.000 1.119 184 M CB -0.250 32.431 32.600 0.135 0.000 1.377 184 M HN 0.243 nan 8.290 nan 0.000 0.415 185 L N 0.146 121.393 121.223 0.040 0.000 2.627 185 L HA 0.029 4.368 4.340 -0.001 0.000 0.233 185 L C 0.466 177.331 176.870 -0.008 0.000 1.144 185 L CA -0.234 54.667 54.840 0.102 0.000 0.892 185 L CB -0.886 41.150 42.059 -0.038 0.000 1.039 185 L HN 0.425 nan 8.230 nan 0.000 0.442 186 N N 2.222 120.758 118.700 -0.273 0.000 2.707 186 N HA -0.274 4.465 4.740 -0.001 0.000 0.253 186 N C -0.518 174.868 175.510 -0.207 0.000 0.998 186 N CA 0.480 53.261 53.050 -0.449 0.000 0.751 186 N CB -0.909 37.023 38.487 -0.926 0.000 0.920 186 N HN 0.479 nan 8.380 nan 0.000 0.539 187 N N -0.031 118.509 118.700 -0.267 0.000 2.578 187 N HA 0.164 4.904 4.740 -0.001 0.000 0.282 187 N C -0.830 174.537 175.510 -0.239 0.000 1.119 187 N CA -0.524 52.447 53.050 -0.132 0.000 0.948 187 N CB 0.057 38.486 38.487 -0.096 0.000 1.546 187 N HN 0.261 nan 8.380 nan 0.000 0.525 188 W N 1.987 123.284 121.300 -0.006 0.000 3.400 188 W HA 0.174 4.833 4.660 -0.001 0.000 0.347 188 W C 1.809 178.341 176.519 0.022 0.000 1.218 188 W CA -0.162 57.191 57.345 0.015 0.000 1.837 188 W CB 0.102 29.576 29.460 0.024 0.000 1.067 188 W HN 0.646 nan 8.180 nan 0.000 0.701 189 S N -1.377 114.401 115.700 0.130 0.000 2.555 189 S HA 0.006 4.476 4.470 -0.001 0.000 0.230 189 S C 1.958 176.604 174.600 0.077 0.000 0.978 189 S CA 0.824 59.082 58.200 0.096 0.000 0.934 189 S CB -0.395 62.834 63.200 0.048 0.000 0.766 189 S HN 0.267 nan 8.310 nan 0.000 0.533 190 G N 1.409 110.239 108.800 0.049 0.000 2.598 190 G HA2 0.289 4.249 3.960 -0.001 0.000 0.215 190 G HA3 0.289 4.249 3.960 -0.001 0.000 0.215 190 G C 0.386 175.374 174.900 0.147 0.000 1.131 190 G CA 0.616 45.741 45.100 0.041 0.000 0.785 190 G HN 0.747 nan 8.290 nan 0.000 0.539 191 M N -2.272 117.455 119.600 0.210 0.000 2.644 191 M HA 0.482 4.961 4.480 -0.001 0.000 0.273 191 M C -2.120 174.316 176.300 0.228 0.000 1.253 191 M CA -1.045 54.443 55.300 0.313 0.000 0.852 191 M CB 2.138 35.036 32.600 0.496 0.000 1.708 191 M HN -0.179 nan 8.290 nan 0.000 0.471 192 D N 2.163 122.663 120.400 0.168 0.000 2.494 192 D HA 0.241 4.880 4.640 -0.001 0.000 0.217 192 D C 0.636 177.010 176.300 0.122 0.000 1.153 192 D CA -0.149 53.912 54.000 0.101 0.000 0.954 192 D CB 0.884 41.704 40.800 0.034 0.000 1.034 192 D HN 0.861 nan 8.370 nan 0.000 0.518 193 M N 2.816 122.500 119.600 0.139 0.000 2.143 193 M HA -0.274 4.206 4.480 -0.001 0.000 0.258 193 M C 2.040 178.370 176.300 0.050 0.000 1.071 193 M CA 1.565 56.930 55.300 0.108 0.000 1.088 193 M CB 0.161 32.781 32.600 0.033 0.000 1.360 193 M HN 0.207 nan 8.290 nan 0.000 0.404 194 K N 0.477 120.894 120.400 0.028 0.000 2.032 194 K HA -0.177 4.143 4.320 -0.001 0.000 0.209 194 K C 1.751 178.363 176.600 0.020 0.000 1.048 194 K CA 2.022 58.313 56.287 0.006 0.000 0.927 194 K CB -0.451 32.049 32.500 0.000 0.000 0.712 194 K HN 0.611 nan 8.250 nan 0.000 0.441 195 K N -0.440 119.979 120.400 0.031 0.000 2.097 195 K HA 0.057 4.377 4.320 -0.001 0.000 0.205 195 K C 2.417 179.064 176.600 0.077 0.000 1.050 195 K CA 1.082 57.389 56.287 0.034 0.000 0.938 195 K CB -0.330 32.169 32.500 -0.000 0.000 0.718 195 K HN 0.382 nan 8.250 nan 0.000 0.442 196 A N 1.653 124.537 122.820 0.108 0.000 1.902 196 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 196 A C 2.093 179.777 177.584 0.166 0.000 1.181 196 A CA 1.225 53.373 52.037 0.185 0.000 0.623 196 A CB -0.559 18.600 19.000 0.266 0.000 0.818 196 A HN 0.160 nan 8.150 nan 0.000 0.443 197 I N -0.474 120.144 120.570 0.080 0.000 2.286 197 I HA -0.228 3.942 4.170 -0.001 0.000 0.248 197 I C 2.847 178.960 176.117 -0.006 0.000 1.115 197 I CA 1.495 62.798 61.300 0.006 0.000 1.392 197 I CB -0.242 37.725 38.000 -0.055 0.000 1.065 197 I HN 0.453 nan 8.210 nan 0.000 0.418 198 S N 0.258 115.973 115.700 0.025 0.000 2.368 198 S HA -0.277 4.192 4.470 -0.001 0.000 0.225 198 S C 2.194 176.821 174.600 0.045 0.000 1.030 198 S CA 1.383 59.593 58.200 0.017 0.000 0.999 198 S CB -0.462 62.757 63.200 0.032 0.000 0.844 198 S HN 0.493 nan 8.310 nan 0.000 0.459 199 Y N 1.815 122.114 120.300 -0.001 0.000 2.145 199 Y HA -0.056 4.493 4.550 -0.001 0.000 0.286 199 Y C 1.966 177.878 175.900 0.021 0.000 1.145 199 Y CA 1.870 59.978 58.100 0.014 0.000 1.148 199 Y CB -0.414 38.067 38.460 0.035 0.000 0.981 199 Y HN 0.307 nan 8.280 nan 0.000 0.507 200 I N -0.273 120.360 120.570 0.104 0.000 2.226 200 I HA -0.338 3.831 4.170 -0.001 0.000 0.245 200 I C 2.559 178.677 176.117 0.002 0.000 1.100 200 I CA 1.463 62.792 61.300 0.049 0.000 1.374 200 I CB -0.443 37.610 38.000 0.088 0.000 1.057 200 I HN 0.174 nan 8.210 nan 0.000 0.413 201 R N 0.602 121.074 120.500 -0.047 0.000 2.073 201 R HA -0.096 4.244 4.340 -0.001 0.000 0.234 201 R C 2.364 178.659 176.300 -0.009 0.000 1.134 201 R CA 1.203 57.296 56.100 -0.012 0.000 0.952 201 R CB -0.266 29.974 30.300 -0.099 0.000 0.850 201 R HN 0.329 nan 8.270 nan 0.000 0.433 202 R N 0.446 120.890 120.500 -0.093 0.000 2.293 202 R HA -0.061 4.279 4.340 -0.001 0.000 0.219 202 R C 2.070 178.261 176.300 -0.181 0.000 1.091 202 R CA 1.361 57.386 56.100 -0.125 0.000 1.004 202 R CB -0.066 30.146 30.300 -0.147 0.000 0.865 202 R HN 0.256 nan 8.270 nan 0.000 0.469 203 S N -0.215 115.349 115.700 -0.226 0.000 2.558 203 S HA -0.002 4.468 4.470 -0.001 0.000 0.217 203 S C 0.918 175.417 174.600 -0.167 0.000 0.975 203 S CA -0.272 57.786 58.200 -0.237 0.000 0.912 203 S CB -0.008 63.023 63.200 -0.280 0.000 0.776 203 S HN 0.185 nan 8.310 nan 0.000 0.526 204 M N 3.151 122.685 119.600 -0.110 0.000 2.246 204 M HA 0.236 4.715 4.480 -0.001 0.000 0.350 204 M C 0.351 176.553 176.300 -0.163 0.000 1.406 204 M CA 0.019 55.229 55.300 -0.150 0.000 1.089 204 M CB 0.744 33.300 32.600 -0.073 0.000 1.782 204 M HN 0.316 nan 8.290 nan 0.000 0.457 205 S N 3.576 119.119 115.700 -0.261 0.000 2.681 205 S HA 0.200 4.670 4.470 -0.001 0.000 0.270 205 S C 0.750 175.208 174.600 -0.236 0.000 1.209 205 S CA -0.396 57.647 58.200 -0.261 0.000 0.988 205 S CB 0.486 63.427 63.200 -0.433 0.000 1.006 205 S HN 0.751 nan 8.310 nan 0.000 0.558 206 Y N 0.653 120.913 120.300 -0.065 0.000 2.352 206 Y HA 0.056 4.605 4.550 -0.001 0.000 0.292 206 Y C 1.525 177.412 175.900 -0.021 0.000 1.136 206 Y CA 1.293 59.371 58.100 -0.036 0.000 1.227 206 Y CB -0.809 37.641 38.460 -0.017 0.000 0.991 206 Y HN 0.637 nan 8.280 nan 0.000 0.545 207 D N -1.029 118.920 120.400 -0.752 0.000 2.340 207 D HA -0.061 4.578 4.640 -0.001 0.000 0.220 207 D C 0.163 176.361 176.300 -0.170 0.000 1.039 207 D CA 0.487 54.281 54.000 -0.343 0.000 0.866 207 D CB -0.659 39.931 40.800 -0.350 0.000 0.913 207 D HN 0.447 nan 8.370 nan 0.000 0.523 208 N N -1.105 117.423 118.700 -0.287 0.000 2.965 208 N HA -0.097 4.642 4.740 -0.001 0.000 0.232 208 N C 0.663 175.861 175.510 -0.519 0.000 0.913 208 N CA 1.169 54.050 53.050 -0.282 0.000 0.981 208 N CB -1.571 36.855 38.487 -0.103 0.000 1.077 208 N HN 0.499 nan 8.380 nan 0.000 0.589 209 G N -0.125 108.057 108.800 -1.029 0.000 2.557 209 G HA2 0.613 4.572 3.960 -0.001 0.000 0.292 209 G HA3 0.613 4.572 3.960 -0.001 0.000 0.292 209 G C -0.328 174.052 174.900 -0.866 0.000 1.237 209 G CA -0.372 43.785 45.100 -1.572 0.000 0.978 209 G HN 0.036 nan 8.290 nan 0.000 0.498 210 L N 0.339 121.132 121.223 -0.715 0.000 2.307 210 L HA 0.687 5.027 4.340 -0.001 0.000 0.284 210 L C 0.752 177.437 176.870 -0.308 0.000 1.023 210 L CA -0.555 54.056 54.840 -0.381 0.000 0.810 210 L CB 1.189 43.112 42.059 -0.227 0.000 1.231 210 L HN 0.710 nan 8.230 nan 0.000 0.423 211 A N 2.226 124.912 122.820 -0.224 0.000 2.263 211 A HA 0.503 4.823 4.320 -0.001 0.000 0.318 211 A C 0.767 178.290 177.584 -0.102 0.000 1.111 211 A CA -0.349 51.600 52.037 -0.147 0.000 0.901 211 A CB 0.601 19.521 19.000 -0.133 0.000 1.280 211 A HN 0.698 nan 8.150 nan 0.000 0.503 212 Q N -0.605 119.148 119.800 -0.078 0.000 2.291 212 Q HA 0.085 4.425 4.340 -0.001 0.000 0.206 212 Q C 0.740 176.763 176.000 0.038 0.000 0.976 212 Q CA 1.347 57.127 55.803 -0.040 0.000 0.875 212 Q CB -0.059 28.634 28.738 -0.075 0.000 0.927 212 Q HN 0.911 nan 8.270 nan 0.000 0.450 213 G N -1.392 107.380 108.800 -0.047 0.000 2.523 213 G HA2 0.510 4.469 3.960 -0.001 0.000 0.291 213 G HA3 0.510 4.469 3.960 -0.001 0.000 0.291 213 G C -1.557 173.245 174.900 -0.164 0.000 1.450 213 G CA -0.401 44.630 45.100 -0.114 0.000 0.790 213 G HN 0.136 nan 8.290 nan 0.000 0.496 214 A N -0.786 121.906 122.820 -0.212 0.000 2.565 214 A HA 0.522 4.842 4.320 -0.001 0.000 0.237 214 A C 1.795 179.344 177.584 -0.060 0.000 1.053 214 A CA 1.812 53.767 52.037 -0.136 0.000 0.755 214 A CB -0.318 18.612 19.000 -0.117 0.000 0.980 214 A HN 2.857 nan 8.150 nan 0.000 0.506 215 G N 0.746 109.522 108.800 -0.039 0.000 2.304 215 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.252 215 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.252 215 G C 0.226 175.131 174.900 0.009 0.000 1.014 215 G CA 0.451 45.551 45.100 0.001 0.000 0.619 215 G HN 0.775 nan 8.290 nan 0.000 0.525 216 L N 1.265 122.478 121.223 -0.017 0.000 2.476 216 L HA 0.459 4.798 4.340 -0.001 0.000 0.255 216 L C 1.077 177.935 176.870 -0.018 0.000 1.218 216 L CA -0.492 54.341 54.840 -0.011 0.000 0.819 216 L CB 0.582 42.627 42.059 -0.025 0.000 1.119 216 L HN 0.483 nan 8.230 nan 0.000 0.485 217 E N 0.385 120.586 120.200 0.002 0.000 2.366 217 E HA 0.102 4.451 4.350 -0.001 0.000 0.266 217 E C -0.258 176.321 176.600 -0.036 0.000 1.015 217 E CA -0.412 55.990 56.400 0.004 0.000 0.906 217 E CB 0.662 30.392 29.700 0.049 0.000 0.979 217 E HN 0.630 nan 8.360 nan 0.000 0.443 218 S N 4.539 120.158 115.700 -0.134 0.000 2.563 218 S HA -0.002 4.467 4.470 -0.001 0.000 0.284 218 S C -0.189 174.391 174.600 -0.033 0.000 1.331 218 S CA -0.356 57.679 58.200 -0.275 0.000 1.047 218 S CB 0.791 63.577 63.200 -0.690 0.000 0.859 218 S HN 0.681 nan 8.310 nan 0.000 0.514 219 H N 0.697 119.658 119.070 -0.182 0.000 2.974 219 H HA 0.354 4.909 4.556 -0.001 0.000 0.366 219 H C 1.123 176.538 175.328 0.146 0.000 1.155 219 H CA 0.008 56.089 56.048 0.054 0.000 1.186 219 H CB 1.521 31.273 29.762 -0.017 0.000 1.799 219 H HN 0.722 nan 8.280 nan 0.000 0.541 220 G N 1.929 110.734 108.800 0.008 0.000 2.469 220 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.220 220 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.220 220 G C 1.454 176.526 174.900 0.288 0.000 1.136 220 G CA 0.901 46.152 45.100 0.253 0.000 0.759 220 G HN 0.659 nan 8.290 nan 0.000 0.562 221 G N 0.860 109.870 108.800 0.350 0.000 2.404 221 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.215 221 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.215 221 G C 2.218 177.090 174.900 -0.047 0.000 1.174 221 G CA 1.807 46.829 45.100 -0.131 0.000 0.780 221 G HN 0.650 nan 8.290 nan 0.000 0.537 222 S N 0.028 115.768 115.700 0.066 0.000 2.428 222 S HA -0.071 4.398 4.470 -0.001 0.000 0.230 222 S C 2.214 176.808 174.600 -0.010 0.000 1.014 222 S CA 1.758 59.947 58.200 -0.018 0.000 0.957 222 S CB -0.552 62.619 63.200 -0.048 0.000 0.784 222 S HN 0.260 nan 8.310 nan 0.000 0.499 223 T N 2.078 116.638 114.554 0.011 0.000 2.777 223 T HA 0.021 4.371 4.350 -0.001 0.000 0.266 223 T C 1.279 175.996 174.700 0.028 0.000 1.040 223 T CA 1.364 63.447 62.100 -0.027 0.000 1.141 223 T CB -0.537 68.317 68.868 -0.023 0.000 0.868 223 T HN 0.499 nan 8.240 nan 0.000 0.444 224 F N 1.522 121.465 119.950 -0.011 0.000 2.102 224 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 224 F C 2.425 178.172 175.800 -0.088 0.000 1.105 224 F CA 0.734 58.717 58.000 -0.028 0.000 1.239 224 F CB -0.895 38.135 39.000 0.051 0.000 0.991 224 F HN 0.146 nan 8.300 nan 0.000 0.474 225 C N 1.050 120.227 119.300 -0.205 0.000 2.413 225 C HA -0.122 4.337 4.460 -0.001 0.000 0.276 225 C C 3.103 178.011 174.990 -0.138 0.000 1.248 225 C CA 1.349 60.198 59.018 -0.282 0.000 1.742 225 C CB -1.965 25.752 27.740 -0.039 0.000 2.017 225 C HN 0.757 nan 8.230 nan 0.000 0.481 226 G N 0.495 109.258 108.800 -0.061 0.000 2.414 226 G HA2 -0.107 3.852 3.960 -0.001 0.000 0.215 226 G HA3 -0.107 3.852 3.960 -0.001 0.000 0.215 226 G C 1.382 176.289 174.900 0.010 0.000 1.188 226 G CA 0.733 45.847 45.100 0.024 0.000 0.783 226 G HN 0.351 nan 8.290 nan 0.000 0.537 227 I N 2.086 122.630 120.570 -0.044 0.000 2.179 227 I HA -0.147 4.022 4.170 -0.001 0.000 0.242 227 I C 3.294 179.357 176.117 -0.090 0.000 1.088 227 I CA 1.282 62.568 61.300 -0.023 0.000 1.357 227 I CB -1.408 36.569 38.000 -0.039 0.000 1.051 227 I HN 0.261 nan 8.210 nan 0.000 0.409 228 A N 0.205 122.847 122.820 -0.297 0.000 1.940 228 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 228 A C 2.602 180.184 177.584 -0.004 0.000 1.176 228 A CA 2.121 54.001 52.037 -0.262 0.000 0.631 228 A CB -0.745 17.789 19.000 -0.776 0.000 0.814 228 A HN 0.427 nan 8.150 nan 0.000 0.446 229 S N -0.190 115.544 115.700 0.056 0.000 2.356 229 S HA -0.093 4.377 4.470 -0.001 0.000 0.223 229 S C 1.841 176.498 174.600 0.094 0.000 1.032 229 S CA 1.451 59.734 58.200 0.137 0.000 1.005 229 S CB -0.454 62.840 63.200 0.157 0.000 0.867 229 S HN 0.527 nan 8.310 nan 0.000 0.449 230 L N 0.663 121.917 121.223 0.051 0.000 2.046 230 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 230 L C 2.620 179.497 176.870 0.012 0.000 1.077 230 L CA 0.947 55.795 54.840 0.014 0.000 0.747 230 L CB -0.786 41.287 42.059 0.024 0.000 0.896 230 L HN 0.419 nan 8.230 nan 0.000 0.432 231 C N -0.511 118.809 119.300 0.032 0.000 2.429 231 C HA -0.158 4.302 4.460 -0.001 0.000 0.277 231 C C 2.663 177.691 174.990 0.064 0.000 1.262 231 C CA 0.230 59.274 59.018 0.043 0.000 1.733 231 C CB -0.764 27.001 27.740 0.043 0.000 2.010 231 C HN 0.400 nan 8.230 nan 0.000 0.483 232 L N 0.138 121.407 121.223 0.078 0.000 2.131 232 L HA -0.059 4.280 4.340 -0.001 0.000 0.210 232 L C 2.272 179.304 176.870 0.270 0.000 1.092 232 L CA 1.792 56.714 54.840 0.136 0.000 0.759 232 L CB -0.676 41.473 42.059 0.150 0.000 0.903 232 L HN 0.374 nan 8.230 nan 0.000 0.435 233 M N -1.704 117.891 119.600 -0.009 0.000 2.556 233 M HA 0.215 4.694 4.480 -0.001 0.000 0.245 233 M C 1.217 177.377 176.300 -0.234 0.000 1.128 233 M CA 0.678 55.717 55.300 -0.435 0.000 1.069 233 M CB -0.055 32.252 32.600 -0.489 0.000 1.469 233 M HN 0.301 nan 8.290 nan 0.000 0.494 234 G N 2.024 110.789 108.800 -0.058 0.000 2.246 234 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.273 234 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.273 234 G C 0.352 175.218 174.900 -0.057 0.000 1.055 234 G CA 0.273 45.359 45.100 -0.023 0.000 0.851 234 G HN 0.540 nan 8.290 nan 0.000 0.500 235 K N -0.719 119.640 120.400 -0.068 0.000 2.536 235 K HA 0.338 4.657 4.320 -0.001 0.000 0.203 235 K C 2.052 178.621 176.600 -0.052 0.000 1.063 235 K CA -0.487 55.755 56.287 -0.076 0.000 1.063 235 K CB 0.377 32.805 32.500 -0.121 0.000 0.843 235 K HN 0.350 nan 8.250 nan 0.000 0.521 236 L N 1.479 122.699 121.223 -0.005 0.000 1.956 236 L HA -0.270 4.069 4.340 -0.001 0.000 0.216 236 L C 1.863 178.768 176.870 0.058 0.000 1.073 236 L CA 2.013 56.882 54.840 0.049 0.000 0.762 236 L CB -0.028 42.077 42.059 0.077 0.000 0.889 236 L HN 0.260 nan 8.230 nan 0.000 0.433 237 E N -0.378 119.850 120.200 0.046 0.000 2.160 237 E HA -0.286 4.063 4.350 -0.001 0.000 0.195 237 E C 1.970 178.581 176.600 0.018 0.000 0.991 237 E CA 1.389 57.818 56.400 0.047 0.000 0.810 237 E CB 0.032 29.753 29.700 0.035 0.000 0.742 237 E HN 0.466 nan 8.360 nan 0.000 0.466 238 E N -0.667 119.522 120.200 -0.018 0.000 2.285 238 E HA -0.090 4.260 4.350 -0.001 0.000 0.194 238 E C 1.425 177.973 176.600 -0.087 0.000 0.997 238 E CA 0.657 57.031 56.400 -0.044 0.000 0.845 238 E CB 0.391 30.057 29.700 -0.056 0.000 0.782 238 E HN 0.128 nan 8.360 nan 0.000 0.491 239 V N 0.170 119.995 119.914 -0.148 0.000 2.685 239 V HA 0.098 4.217 4.120 -0.001 0.000 0.244 239 V C 0.515 176.371 176.094 -0.396 0.000 1.054 239 V CA 0.717 62.821 62.300 -0.326 0.000 1.076 239 V CB 0.017 31.537 31.823 -0.506 0.000 0.725 239 V HN 0.093 nan 8.190 nan 0.000 0.467 240 F N 0.685 120.627 119.950 -0.013 0.000 2.469 240 F HA 0.493 5.019 4.527 -0.001 0.000 0.332 240 F C 0.896 176.694 175.800 -0.005 0.000 1.103 240 F CA -0.750 57.243 58.000 -0.011 0.000 0.979 240 F CB 1.650 40.643 39.000 -0.013 0.000 1.137 240 F HN -0.011 nan 8.300 nan 0.000 0.463 241 S N 1.124 116.948 115.700 0.207 0.000 2.608 241 S HA 0.050 4.519 4.470 -0.001 0.000 0.261 241 S C 1.106 175.766 174.600 0.100 0.000 1.314 241 S CA -0.432 57.836 58.200 0.112 0.000 0.992 241 S CB 1.159 64.409 63.200 0.082 0.000 0.935 241 S HN 0.876 nan 8.310 nan 0.000 0.564 242 E N 0.728 120.968 120.200 0.066 0.000 2.110 242 E HA -0.211 4.138 4.350 -0.001 0.000 0.193 242 E C 1.940 178.563 176.600 0.039 0.000 0.988 242 E CA 1.234 57.665 56.400 0.052 0.000 0.804 242 E CB -0.176 29.548 29.700 0.040 0.000 0.745 242 E HN 0.759 nan 8.360 nan 0.000 0.458 243 K N 0.395 120.817 120.400 0.036 0.000 2.057 243 K HA -0.176 4.143 4.320 -0.001 0.000 0.207 243 K C 2.006 178.614 176.600 0.013 0.000 1.049 243 K CA 1.635 57.936 56.287 0.024 0.000 0.931 243 K CB 0.080 32.595 32.500 0.025 0.000 0.714 243 K HN 0.145 nan 8.250 nan 0.000 0.440 244 E N 0.453 120.667 120.200 0.023 0.000 2.051 244 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 244 E C 2.044 178.582 176.600 -0.103 0.000 0.991 244 E CA 1.206 57.590 56.400 -0.025 0.000 0.799 244 E CB -0.062 29.678 29.700 0.066 0.000 0.748 244 E HN 0.263 nan 8.360 nan 0.000 0.449 245 L N 0.999 122.198 121.223 -0.039 0.000 2.131 245 L HA -0.214 4.125 4.340 -0.001 0.000 0.210 245 L C 1.983 178.838 176.870 -0.025 0.000 1.092 245 L CA 1.136 55.947 54.840 -0.048 0.000 0.759 245 L CB -0.467 41.612 42.059 0.034 0.000 0.903 245 L HN 0.193 nan 8.230 nan 0.000 0.435 246 N N -0.371 118.327 118.700 -0.003 0.000 2.188 246 N HA -0.148 4.591 4.740 -0.001 0.000 0.184 246 N C 1.916 177.431 175.510 0.008 0.000 1.018 246 N CA 0.788 53.844 53.050 0.011 0.000 0.858 246 N CB 0.004 38.499 38.487 0.013 0.000 0.989 246 N HN 0.287 nan 8.380 nan 0.000 0.426 247 R N 0.663 121.155 120.500 -0.013 0.000 2.075 247 R HA 0.005 4.344 4.340 -0.001 0.000 0.232 247 R C 2.094 178.399 176.300 0.008 0.000 1.126 247 R CA 0.882 56.979 56.100 -0.005 0.000 0.963 247 R CB -0.255 30.026 30.300 -0.031 0.000 0.858 247 R HN 0.270 nan 8.270 nan 0.000 0.435 248 I N 1.039 121.571 120.570 -0.063 0.000 2.252 248 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 248 I C 2.104 178.271 176.117 0.084 0.000 1.102 248 I CA 1.391 62.657 61.300 -0.057 0.000 1.385 248 I CB -0.200 37.664 38.000 -0.226 0.000 1.064 248 I HN 0.118 nan 8.210 nan 0.000 0.414 249 K N 0.406 120.841 120.400 0.059 0.000 2.063 249 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 249 K C 2.254 178.923 176.600 0.115 0.000 1.048 249 K CA 1.389 57.734 56.287 0.098 0.000 0.928 249 K CB -0.215 32.334 32.500 0.082 0.000 0.713 249 K HN 0.064 nan 8.250 nan 0.000 0.442 250 R N 0.559 121.115 120.500 0.094 0.000 2.073 250 R HA -0.186 4.153 4.340 -0.001 0.000 0.234 250 R C 1.862 178.219 176.300 0.095 0.000 1.134 250 R CA 1.685 57.831 56.100 0.076 0.000 0.952 250 R CB -0.795 29.540 30.300 0.059 0.000 0.850 250 R HN 0.385 nan 8.270 nan 0.000 0.433 251 W N -0.108 121.179 121.300 -0.023 0.000 2.358 251 W HA -0.229 4.430 4.660 -0.001 0.000 0.303 251 W C 2.025 178.552 176.519 0.012 0.000 1.208 251 W CA 1.756 59.085 57.345 -0.026 0.000 1.274 251 W CB -0.559 28.860 29.460 -0.068 0.000 1.138 251 W HN 0.164 nan 8.180 nan 0.000 0.515 252 C N -0.224 119.252 119.300 0.293 0.000 2.436 252 C HA -0.195 4.265 4.460 -0.001 0.000 0.277 252 C C 2.673 177.703 174.990 0.066 0.000 1.241 252 C CA 1.195 60.331 59.018 0.196 0.000 1.721 252 C CB -1.536 26.365 27.740 0.268 0.000 2.043 252 C HN 0.446 nan 8.230 nan 0.000 0.472 253 I N 0.533 121.157 120.570 0.090 0.000 2.756 253 I HA -0.153 4.017 4.170 -0.001 0.000 0.262 253 I C 2.008 178.107 176.117 -0.030 0.000 1.225 253 I CA 1.143 62.495 61.300 0.088 0.000 1.472 253 I CB -0.078 37.979 38.000 0.095 0.000 1.094 253 I HN 0.281 nan 8.210 nan 0.000 0.454 254 M N -0.287 119.240 119.600 -0.121 0.000 2.619 254 M HA -0.010 4.470 4.480 -0.001 0.000 0.251 254 M C 1.683 177.830 176.300 -0.255 0.000 1.106 254 M CA 0.813 55.998 55.300 -0.191 0.000 1.086 254 M CB -0.809 31.658 32.600 -0.221 0.000 1.465 254 M HN 0.159 nan 8.290 nan 0.000 0.506 255 R N 0.362 120.716 120.500 -0.242 0.000 2.235 255 R HA 0.032 4.372 4.340 -0.001 0.000 0.213 255 R C 0.871 176.890 176.300 -0.469 0.000 1.059 255 R CA 0.200 56.164 56.100 -0.226 0.000 0.997 255 R CB -0.592 29.703 30.300 -0.007 0.000 0.884 255 R HN 0.538 nan 8.270 nan 0.000 0.462 256 Q N 1.126 120.624 119.800 -0.503 0.000 2.295 256 Q HA 0.003 4.342 4.340 -0.001 0.000 0.259 256 Q C 0.173 175.816 176.000 -0.596 0.000 0.976 256 Q CA -0.017 55.263 55.803 -0.871 0.000 0.923 256 Q CB 0.905 29.110 28.738 -0.889 0.000 1.185 256 Q HN -0.030 nan 8.270 nan 0.000 0.410 257 Q N 2.719 122.163 119.800 -0.594 0.000 2.442 257 Q HA 0.099 4.439 4.340 -0.001 0.000 0.228 257 Q C 0.220 176.038 176.000 -0.303 0.000 0.902 257 Q CA 1.447 57.003 55.803 -0.412 0.000 0.933 257 Q CB 0.593 29.083 28.738 -0.413 0.000 1.071 257 Q HN 0.877 nan 8.270 nan 0.000 0.562 258 N N -1.317 117.184 118.700 -0.331 0.000 2.529 258 N HA 0.047 4.786 4.740 -0.001 0.000 0.328 258 N C 0.769 176.151 175.510 -0.212 0.000 0.606 258 N CA 0.402 53.339 53.050 -0.189 0.000 1.182 258 N CB -0.264 38.169 38.487 -0.089 0.000 1.946 258 N HN 0.094 nan 8.380 nan 0.000 1.584 259 G N -0.984 107.628 108.800 -0.313 0.000 2.641 259 G HA2 0.569 4.528 3.960 -0.001 0.000 0.239 259 G HA3 0.569 4.528 3.960 -0.001 0.000 0.239 259 G C -1.447 173.252 174.900 -0.335 0.000 1.402 259 G CA -0.306 44.657 45.100 -0.229 0.000 1.046 259 G HN 0.130 nan 8.290 nan 0.000 0.565 260 Y N -0.595 119.631 120.300 -0.124 0.000 2.446 260 Y HA 0.439 4.989 4.550 -0.001 0.000 0.345 260 Y C 0.651 176.552 175.900 0.003 0.000 0.984 260 Y CA -0.845 57.211 58.100 -0.074 0.000 1.058 260 Y CB 1.743 40.245 38.460 0.070 0.000 1.220 260 Y HN 0.713 nan 8.280 nan 0.000 0.455 261 H N -1.427 117.620 119.070 -0.038 0.000 2.615 261 H HA 0.631 5.187 4.556 -0.001 0.000 0.346 261 H C 0.412 175.400 175.328 -0.567 0.000 1.200 261 H CA -0.928 54.986 56.048 -0.223 0.000 1.264 261 H CB 1.994 31.638 29.762 -0.197 0.000 1.699 261 H HN 0.821 nan 8.280 nan 0.000 0.567 262 G N 0.141 108.369 108.800 -0.952 0.000 2.838 262 G HA2 0.140 4.100 3.960 -0.001 0.000 0.210 262 G HA3 0.140 4.100 3.960 -0.001 0.000 0.210 262 G C 0.359 174.824 174.900 -0.724 0.000 1.153 262 G CA -0.242 44.084 45.100 -1.291 0.000 0.778 262 G HN 0.546 nan 8.290 nan 0.000 0.539 263 R N -0.708 119.371 120.500 -0.702 0.000 2.643 263 R HA 0.314 4.653 4.340 -0.001 0.000 0.269 263 R C -3.134 172.650 176.300 -0.859 0.000 1.037 263 R CA -1.793 54.008 56.100 -0.498 0.000 0.894 263 R CB 1.959 32.127 30.300 -0.220 0.000 1.238 263 R HN -0.147 nan 8.270 nan 0.000 0.459 264 P HA -0.053 nan 4.420 nan 0.000 0.265 264 P C -0.548 176.590 177.300 -0.270 0.000 1.187 264 P CA 0.409 63.288 63.100 -0.368 0.000 0.766 264 P CB 0.338 31.958 31.700 -0.133 0.000 0.820 265 N N -0.680 117.943 118.700 -0.127 0.000 2.741 265 N HA -0.167 4.572 4.740 -0.001 0.000 0.251 265 N C -0.352 175.122 175.510 -0.060 0.000 1.112 265 N CA 1.278 54.299 53.050 -0.047 0.000 0.750 265 N CB -0.796 37.672 38.487 -0.032 0.000 1.119 265 N HN 0.490 nan 8.380 nan 0.000 0.561 266 K N 0.601 120.923 120.400 -0.130 0.000 2.203 266 K HA 0.472 4.791 4.320 -0.001 0.000 0.251 266 K C -2.199 174.447 176.600 0.076 0.000 0.944 266 K CA -1.478 54.773 56.287 -0.060 0.000 0.829 266 K CB 1.880 34.285 32.500 -0.158 0.000 1.125 266 K HN -0.084 nan 8.250 nan 0.000 0.430 267 P HA -0.002 nan 4.420 nan 0.000 0.271 267 P C 0.211 177.628 177.300 0.196 0.000 1.218 267 P CA -0.414 62.742 63.100 0.092 0.000 0.780 267 P CB 0.468 32.169 31.700 0.003 0.000 0.901 268 V N -0.946 119.016 119.914 0.080 0.000 3.139 268 V HA 0.339 4.458 4.120 -0.001 0.000 0.307 268 V C 0.098 176.391 176.094 0.332 0.000 1.095 268 V CA 0.074 62.399 62.300 0.041 0.000 1.160 268 V CB 0.368 31.950 31.823 -0.402 0.000 1.003 268 V HN 0.616 nan 8.190 nan 0.000 0.489 269 D N 1.375 122.011 120.400 0.393 0.000 2.970 269 D HA 0.301 4.941 4.640 -0.001 0.000 0.230 269 D C 0.789 177.415 176.300 0.543 0.000 1.276 269 D CA -0.029 54.299 54.000 0.547 0.000 0.910 269 D CB 2.240 43.416 40.800 0.626 0.000 1.590 269 D HN 0.659 nan 8.370 nan 0.000 0.551 270 T N 1.899 116.808 114.554 0.592 0.000 2.649 270 T HA -0.237 4.112 4.350 -0.001 0.000 0.268 270 T C 2.029 176.869 174.700 0.233 0.000 1.036 270 T CA 2.382 64.763 62.100 0.468 0.000 1.157 270 T CB -0.618 68.454 68.868 0.339 0.000 0.861 270 T HN 0.788 nan 8.240 nan 0.000 0.445 271 C N 0.315 119.718 119.300 0.173 0.000 2.409 271 C HA -0.053 4.406 4.460 -0.001 0.000 0.288 271 C C 2.188 176.908 174.990 -0.451 0.000 1.395 271 C CA -0.170 58.698 59.018 -0.249 0.000 1.792 271 C CB -2.134 25.346 27.740 -0.433 0.000 1.847 271 C HN 0.513 nan 8.230 nan 0.000 0.534 272 Y N 1.727 122.108 120.300 0.136 0.000 2.561 272 Y HA 0.032 4.582 4.550 -0.001 0.000 0.291 272 Y C 2.813 178.659 175.900 -0.090 0.000 1.141 272 Y CA 1.318 59.504 58.100 0.144 0.000 1.303 272 Y CB -0.516 38.083 38.460 0.231 0.000 1.015 272 Y HN 0.329 nan 8.280 nan 0.000 0.547 273 S N -0.381 115.317 115.700 -0.003 0.000 2.442 273 S HA -0.164 4.306 4.470 -0.001 0.000 0.236 273 S C 1.646 176.032 174.600 -0.357 0.000 1.007 273 S CA 1.185 59.284 58.200 -0.169 0.000 0.965 273 S CB -0.358 62.850 63.200 0.012 0.000 0.773 273 S HN 0.550 nan 8.310 nan 0.000 0.504 274 F N 0.089 119.741 119.950 -0.496 0.000 2.315 274 F HA 0.202 4.728 4.527 -0.001 0.000 0.284 274 F C 1.603 177.046 175.800 -0.594 0.000 1.049 274 F CA 0.064 57.698 58.000 -0.610 0.000 1.323 274 F CB -0.685 37.896 39.000 -0.699 0.000 1.113 274 F HN 0.156 nan 8.300 nan 0.000 0.544 275 W N 0.505 121.413 121.300 -0.654 0.000 2.301 275 W HA -0.260 4.400 4.660 -0.001 0.000 0.325 275 W C 2.354 178.651 176.519 -0.370 0.000 1.250 275 W CA 1.677 58.627 57.345 -0.657 0.000 1.261 275 W CB -0.986 28.247 29.460 -0.377 0.000 1.157 275 W HN -0.153 nan 8.180 nan 0.000 0.473 276 V N 0.260 120.182 119.914 0.014 0.000 2.346 276 V HA -0.097 4.023 4.120 -0.001 0.000 0.244 276 V C 2.398 178.330 176.094 -0.270 0.000 1.037 276 V CA 1.922 64.208 62.300 -0.023 0.000 1.029 276 V CB -1.581 30.268 31.823 0.042 0.000 0.663 276 V HN 0.389 nan 8.190 nan 0.000 0.454 277 G N 0.153 108.598 108.800 -0.591 0.000 2.476 277 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 277 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 277 G C 1.739 176.207 174.900 -0.721 0.000 1.164 277 G CA 1.250 45.910 45.100 -0.732 0.000 0.768 277 G HN 0.607 nan 8.290 nan 0.000 0.560 278 A N -0.016 122.365 122.820 -0.731 0.000 1.969 278 A HA 0.042 4.362 4.320 -0.001 0.000 0.218 278 A C 2.530 179.997 177.584 -0.196 0.000 1.169 278 A CA 2.345 54.036 52.037 -0.576 0.000 0.635 278 A CB -0.721 17.663 19.000 -1.026 0.000 0.810 278 A HN 0.315 nan 8.150 nan 0.000 0.445 279 T N 0.487 114.997 114.554 -0.072 0.000 2.777 279 T HA -0.052 4.297 4.350 -0.001 0.000 0.266 279 T C 1.798 176.516 174.700 0.031 0.000 1.040 279 T CA 1.348 63.472 62.100 0.041 0.000 1.141 279 T CB -0.360 68.579 68.868 0.118 0.000 0.868 279 T HN 0.360 nan 8.240 nan 0.000 0.444 280 L N 0.489 121.734 121.223 0.035 0.000 2.083 280 L HA -0.107 4.232 4.340 -0.001 0.000 0.209 280 L C 2.642 179.591 176.870 0.130 0.000 1.083 280 L CA 1.165 56.088 54.840 0.139 0.000 0.752 280 L CB -0.379 41.853 42.059 0.288 0.000 0.899 280 L HN 0.160 nan 8.230 nan 0.000 0.433 281 K N 0.642 121.049 120.400 0.012 0.000 2.025 281 K HA -0.132 4.188 4.320 -0.001 0.000 0.207 281 K C 1.984 178.596 176.600 0.019 0.000 1.049 281 K CA 1.355 57.648 56.287 0.009 0.000 0.933 281 K CB -0.243 32.160 32.500 -0.160 0.000 0.714 281 K HN 0.148 nan 8.250 nan 0.000 0.438 282 L N 0.305 121.530 121.223 0.003 0.000 2.131 282 L HA -0.114 4.226 4.340 -0.001 0.000 0.210 282 L C 1.656 178.551 176.870 0.040 0.000 1.092 282 L CA 0.847 55.698 54.840 0.018 0.000 0.759 282 L CB -0.248 41.819 42.059 0.013 0.000 0.903 282 L HN 0.184 nan 8.230 nan 0.000 0.435 283 L N -0.501 120.757 121.223 0.058 0.000 2.627 283 L HA 0.028 4.367 4.340 -0.001 0.000 0.232 283 L C 0.600 177.524 176.870 0.090 0.000 1.150 283 L CA 0.031 54.916 54.840 0.075 0.000 0.917 283 L CB -0.287 41.822 42.059 0.084 0.000 1.104 283 L HN 0.187 nan 8.230 nan 0.000 0.445 284 K N 0.568 121.016 120.400 0.080 0.000 3.016 284 K HA -0.206 4.114 4.320 -0.001 0.000 0.262 284 K C 0.670 177.317 176.600 0.078 0.000 1.043 284 K CA 1.055 57.385 56.287 0.071 0.000 0.761 284 K CB -1.399 31.138 32.500 0.062 0.000 1.230 284 K HN 0.634 nan 8.250 nan 0.000 0.485 285 I N -4.700 115.946 120.570 0.126 0.000 4.160 285 I HA 0.176 4.346 4.170 -0.001 0.000 0.325 285 I C 1.244 177.447 176.117 0.142 0.000 1.455 285 I CA -0.658 60.736 61.300 0.157 0.000 1.142 285 I CB 0.107 38.302 38.000 0.325 0.000 1.262 285 I HN -0.011 nan 8.210 nan 0.000 0.483 286 F N 3.489 123.452 119.950 0.022 0.000 2.269 286 F HA -0.185 4.341 4.527 -0.001 0.000 0.301 286 F C 2.537 178.423 175.800 0.143 0.000 1.082 286 F CA 2.347 60.395 58.000 0.080 0.000 1.360 286 F CB -0.113 38.906 39.000 0.031 0.000 1.041 286 F HN 0.378 nan 8.300 nan 0.000 0.512 287 Q N -1.256 118.470 119.800 -0.124 0.000 2.297 287 Q HA -0.258 4.082 4.340 -0.001 0.000 0.208 287 Q C 1.264 177.008 176.000 -0.426 0.000 0.981 287 Q CA 2.004 57.614 55.803 -0.323 0.000 0.876 287 Q CB -1.144 27.304 28.738 -0.484 0.000 0.921 287 Q HN 0.617 nan 8.270 nan 0.000 0.446 288 Y N 2.243 122.496 120.300 -0.078 0.000 2.466 288 Y HA 0.103 4.652 4.550 -0.001 0.000 0.272 288 Y C 1.237 177.082 175.900 -0.091 0.000 1.169 288 Y CA -0.028 58.020 58.100 -0.088 0.000 1.285 288 Y CB 0.415 38.854 38.460 -0.036 0.000 1.078 288 Y HN 0.179 nan 8.280 nan 0.000 0.523 289 T N -1.734 112.814 114.554 -0.010 0.000 2.788 289 T HA 0.060 4.410 4.350 -0.001 0.000 0.280 289 T C 0.072 174.787 174.700 0.024 0.000 0.984 289 T CA -0.972 61.133 62.100 0.009 0.000 0.972 289 T CB 1.156 70.016 68.868 -0.015 0.000 1.039 289 T HN 0.097 nan 8.240 nan 0.000 0.530 290 N N 0.594 119.324 118.700 0.051 0.000 2.420 290 N HA 0.151 4.891 4.740 -0.001 0.000 0.249 290 N C 0.341 175.984 175.510 0.221 0.000 1.033 290 N CA -0.517 52.572 53.050 0.065 0.000 0.944 290 N CB -0.060 38.430 38.487 0.005 0.000 1.113 290 N HN 0.719 nan 8.380 nan 0.000 0.502 291 F N 1.188 121.084 119.950 -0.091 0.000 2.113 291 F HA -0.116 4.411 4.527 -0.001 0.000 0.297 291 F C 2.358 178.165 175.800 0.010 0.000 1.103 291 F CA 0.355 58.329 58.000 -0.044 0.000 1.248 291 F CB 0.189 39.156 39.000 -0.054 0.000 0.999 291 F HN 0.519 nan 8.300 nan 0.000 0.475 292 E N 1.588 121.912 120.200 0.206 0.000 2.049 292 E HA -0.243 4.106 4.350 -0.001 0.000 0.198 292 E C 1.906 178.568 176.600 0.104 0.000 1.007 292 E CA 1.583 58.059 56.400 0.125 0.000 0.809 292 E CB -0.161 29.586 29.700 0.079 0.000 0.749 292 E HN 0.389 nan 8.360 nan 0.000 0.450 293 K N 0.338 120.788 120.400 0.084 0.000 2.147 293 K HA -0.148 4.172 4.320 -0.001 0.000 0.205 293 K C 2.106 178.774 176.600 0.114 0.000 1.049 293 K CA 1.244 57.574 56.287 0.072 0.000 0.936 293 K CB -0.184 32.327 32.500 0.018 0.000 0.722 293 K HN 0.046 nan 8.250 nan 0.000 0.446 294 N N 1.704 120.479 118.700 0.126 0.000 2.062 294 N HA -0.184 4.556 4.740 -0.001 0.000 0.191 294 N C 1.740 177.362 175.510 0.186 0.000 1.042 294 N CA 1.440 54.605 53.050 0.192 0.000 0.845 294 N CB -0.083 38.557 38.487 0.255 0.000 1.024 294 N HN 0.072 nan 8.380 nan 0.000 0.424 295 R N 0.195 120.767 120.500 0.119 0.000 2.091 295 R HA -0.152 4.187 4.340 -0.001 0.000 0.238 295 R C 1.991 178.350 176.300 0.099 0.000 1.136 295 R CA 1.938 58.084 56.100 0.076 0.000 0.959 295 R CB -0.541 29.795 30.300 0.059 0.000 0.856 295 R HN 0.324 nan 8.270 nan 0.000 0.437 296 N N -0.653 118.115 118.700 0.113 0.000 2.104 296 N HA -0.256 4.483 4.740 -0.001 0.000 0.190 296 N C 1.674 177.248 175.510 0.107 0.000 1.024 296 N CA 1.680 54.792 53.050 0.104 0.000 0.853 296 N CB -0.323 38.223 38.487 0.099 0.000 1.008 296 N HN 0.364 nan 8.380 nan 0.000 0.424 297 Y N 0.920 121.268 120.300 0.079 0.000 2.114 297 Y HA -0.068 4.481 4.550 -0.001 0.000 0.284 297 Y C 1.950 177.927 175.900 0.129 0.000 1.143 297 Y CA 1.582 59.740 58.100 0.096 0.000 1.135 297 Y CB -0.424 38.090 38.460 0.091 0.000 0.980 297 Y HN 0.120 nan 8.280 nan 0.000 0.499 298 I N -0.046 120.546 120.570 0.036 0.000 2.118 298 I HA -0.383 3.786 4.170 -0.001 0.000 0.241 298 I C 2.361 178.519 176.117 0.068 0.000 1.070 298 I CA 1.735 63.023 61.300 -0.021 0.000 1.327 298 I CB -0.630 37.341 38.000 -0.048 0.000 1.034 298 I HN 0.269 nan 8.210 nan 0.000 0.405 299 L N 0.554 121.853 121.223 0.126 0.000 2.191 299 L HA -0.174 4.166 4.340 -0.001 0.000 0.212 299 L C 2.704 179.632 176.870 0.097 0.000 1.103 299 L CA 1.490 56.470 54.840 0.233 0.000 0.769 299 L CB -0.680 41.488 42.059 0.182 0.000 0.908 299 L HN 0.402 nan 8.230 nan 0.000 0.438 300 S N -1.360 114.319 115.700 -0.035 0.000 2.507 300 S HA -0.123 4.347 4.470 -0.001 0.000 0.235 300 S C 1.679 176.224 174.600 -0.091 0.000 0.988 300 S CA 1.155 59.307 58.200 -0.079 0.000 0.944 300 S CB -0.625 62.501 63.200 -0.123 0.000 0.762 300 S HN 0.569 nan 8.310 nan 0.000 0.526 301 T N -1.590 112.919 114.554 -0.075 0.000 3.092 301 T HA 0.240 4.589 4.350 -0.001 0.000 0.258 301 T C 0.328 175.050 174.700 0.036 0.000 1.031 301 T CA -0.524 61.575 62.100 -0.002 0.000 0.925 301 T CB -0.241 68.635 68.868 0.013 0.000 1.036 301 T HN 0.543 nan 8.240 nan 0.000 0.544 302 Q N 1.734 121.512 119.800 -0.036 0.000 2.304 302 Q HA 0.096 4.435 4.340 -0.001 0.000 0.260 302 Q C -0.820 175.009 176.000 -0.285 0.000 0.965 302 Q CA -0.396 55.149 55.803 -0.429 0.000 0.898 302 Q CB 0.561 29.073 28.738 -0.376 0.000 1.196 302 Q HN 0.259 nan 8.270 nan 0.000 0.402 303 D N 4.175 124.372 120.400 -0.338 0.000 2.411 303 D HA 0.077 4.717 4.640 -0.001 0.000 0.225 303 D C 0.362 176.521 176.300 -0.236 0.000 1.156 303 D CA -0.039 53.838 54.000 -0.205 0.000 0.874 303 D CB 0.607 41.312 40.800 -0.158 0.000 1.034 303 D HN 0.649 nan 8.370 nan 0.000 0.502 304 R N 2.575 122.966 120.500 -0.181 0.000 2.237 304 R HA -0.067 4.272 4.340 -0.001 0.000 0.219 304 R C 1.640 177.841 176.300 -0.165 0.000 1.080 304 R CA 0.258 56.246 56.100 -0.186 0.000 0.995 304 R CB 0.343 30.567 30.300 -0.126 0.000 0.875 304 R HN 0.463 nan 8.270 nan 0.000 0.462 305 L N 0.344 121.492 121.223 -0.126 0.000 2.121 305 L HA -0.010 4.329 4.340 -0.001 0.000 0.200 305 L C 2.096 178.909 176.870 -0.095 0.000 1.077 305 L CA 1.489 56.270 54.840 -0.097 0.000 0.766 305 L CB -0.519 41.501 42.059 -0.065 0.000 0.931 305 L HN 0.090 nan 8.230 nan 0.000 0.452 306 V N -0.946 118.925 119.914 -0.072 0.000 3.354 306 V HA 0.424 4.543 4.120 -0.001 0.000 0.258 306 V C 0.864 176.971 176.094 0.023 0.000 1.159 306 V CA 0.713 63.006 62.300 -0.011 0.000 1.125 306 V CB -0.257 31.594 31.823 0.045 0.000 0.774 306 V HN 0.658 nan 8.190 nan 0.000 0.464 307 G N -0.862 107.851 108.800 -0.144 0.000 2.710 307 G HA2 0.409 4.368 3.960 -0.001 0.000 0.668 307 G HA3 0.409 4.368 3.960 -0.001 0.000 0.668 307 G C 0.552 175.146 174.900 -0.509 0.000 1.320 307 G CA -0.301 44.621 45.100 -0.297 0.000 0.860 307 G HN 2.410 nan 8.290 nan 0.000 0.538 308 G N -1.885 106.558 108.800 -0.596 0.000 2.782 308 G HA2 0.368 4.327 3.960 -0.001 0.000 0.228 308 G HA3 0.368 4.327 3.960 -0.001 0.000 0.228 308 G C -0.394 174.023 174.900 -0.805 0.000 1.372 308 G CA 0.332 44.743 45.100 -1.148 0.000 0.862 308 G HN 1.828 nan 8.290 nan 0.000 0.547 309 F N -0.115 119.592 119.950 -0.404 0.000 2.611 309 F HA 0.846 5.373 4.527 -0.001 0.000 0.324 309 F C 0.819 176.569 175.800 -0.082 0.000 1.061 309 F CA 0.040 57.938 58.000 -0.171 0.000 0.954 309 F CB 2.064 40.988 39.000 -0.126 0.000 1.301 309 F HN 1.032 nan 8.300 nan 0.000 0.482 310 A N 0.850 123.744 122.820 0.123 0.000 2.344 310 A HA 0.558 4.877 4.320 -0.001 0.000 0.307 310 A C 0.695 178.161 177.584 -0.198 0.000 1.151 310 A CA -0.577 51.434 52.037 -0.044 0.000 0.842 310 A CB 1.407 20.401 19.000 -0.010 0.000 1.350 310 A HN 0.883 nan 8.150 nan 0.000 0.459 311 K N -1.008 119.010 120.400 -0.636 0.000 2.103 311 K HA 0.001 4.320 4.320 -0.001 0.000 0.204 311 K C -0.412 176.152 176.600 -0.060 0.000 1.052 311 K CA 0.670 56.601 56.287 -0.593 0.000 0.945 311 K CB 0.024 31.931 32.500 -0.989 0.000 0.722 311 K HN 0.561 nan 8.250 nan 0.000 0.443 312 W N 1.732 123.061 121.300 0.049 0.000 2.882 312 W HA 0.412 5.071 4.660 -0.001 0.000 0.345 312 W C -2.605 173.933 176.519 0.032 0.000 1.125 312 W CA -3.147 54.272 57.345 0.124 0.000 1.167 312 W CB 0.367 29.895 29.460 0.112 0.000 1.431 312 W HN -0.179 nan 8.180 nan 0.000 0.543 313 P HA 0.004 nan 4.420 nan 0.000 0.272 313 P C -0.043 177.331 177.300 0.124 0.000 1.223 313 P CA 0.469 63.631 63.100 0.104 0.000 0.784 313 P CB 0.668 32.397 31.700 0.048 0.000 0.923 314 D N -2.338 118.111 120.400 0.081 0.000 2.723 314 D HA -0.126 4.514 4.640 -0.001 0.000 0.236 314 D C 0.200 176.561 176.300 0.100 0.000 1.138 314 D CA 1.466 55.515 54.000 0.081 0.000 0.676 314 D CB -1.804 39.033 40.800 0.063 0.000 1.069 314 D HN 0.658 nan 8.370 nan 0.000 0.430 315 S N -2.049 113.720 115.700 0.115 0.000 2.599 315 S HA 0.518 4.987 4.470 -0.001 0.000 0.287 315 S C -0.675 174.010 174.600 0.141 0.000 1.105 315 S CA -0.740 57.510 58.200 0.083 0.000 0.899 315 S CB 1.447 64.725 63.200 0.131 0.000 1.100 315 S HN 0.472 nan 8.310 nan 0.000 0.482 316 H N 2.572 121.676 119.070 0.057 0.000 2.764 316 H HA 0.283 4.839 4.556 -0.001 0.000 0.341 316 H C -1.929 173.438 175.328 0.066 0.000 1.072 316 H CA -1.540 54.549 56.048 0.067 0.000 1.444 316 H CB 0.600 30.418 29.762 0.093 0.000 1.458 316 H HN 0.435 nan 8.280 nan 0.000 0.572 317 P HA 0.057 nan 4.420 nan 0.000 0.276 317 P C -1.029 176.446 177.300 0.292 0.000 1.244 317 P CA -0.351 62.826 63.100 0.128 0.000 0.801 317 P CB 1.408 33.077 31.700 -0.052 0.000 1.006 318 D N -1.220 119.364 120.400 0.307 0.000 2.596 318 D HA 0.455 5.094 4.640 -0.001 0.000 0.262 318 D C 0.813 177.382 176.300 0.448 0.000 1.210 318 D CA -0.987 53.284 54.000 0.452 0.000 0.873 318 D CB 0.384 41.423 40.800 0.398 0.000 1.408 318 D HN 0.168 nan 8.370 nan 0.000 0.441 319 A N 0.255 123.376 122.820 0.502 0.000 1.940 319 A HA -0.116 4.204 4.320 -0.001 0.000 0.219 319 A C 1.971 179.614 177.584 0.099 0.000 1.176 319 A CA 1.517 53.860 52.037 0.509 0.000 0.631 319 A CB -0.961 18.352 19.000 0.522 0.000 0.814 319 A HN 0.634 nan 8.150 nan 0.000 0.446 320 L N -1.455 119.692 121.223 -0.125 0.000 2.005 320 L HA -0.192 4.148 4.340 -0.001 0.000 0.207 320 L C 2.468 179.080 176.870 -0.430 0.000 1.072 320 L CA 2.190 56.585 54.840 -0.742 0.000 0.744 320 L CB -0.374 41.492 42.059 -0.320 0.000 0.895 320 L HN 0.541 nan 8.230 nan 0.000 0.433 321 H N -0.645 118.406 119.070 -0.031 0.000 2.462 321 H HA 0.022 4.578 4.556 -0.001 0.000 0.292 321 H C 2.176 177.488 175.328 -0.027 0.000 1.049 321 H CA 1.072 57.123 56.048 0.004 0.000 1.334 321 H CB -0.148 29.646 29.762 0.053 0.000 1.404 321 H HN 0.519 nan 8.280 nan 0.000 0.544 322 A N 0.403 123.277 122.820 0.090 0.000 1.877 322 A HA -0.237 4.083 4.320 -0.001 0.000 0.216 322 A C 2.097 179.731 177.584 0.083 0.000 1.186 322 A CA 1.651 53.734 52.037 0.078 0.000 0.620 322 A CB -0.947 17.927 19.000 -0.210 0.000 0.822 322 A HN 0.531 nan 8.150 nan 0.000 0.443 323 Y N -0.647 119.589 120.300 -0.107 0.000 2.133 323 Y HA -0.157 4.393 4.550 -0.001 0.000 0.287 323 Y C 1.956 177.488 175.900 -0.612 0.000 1.134 323 Y CA 1.718 59.597 58.100 -0.370 0.000 1.133 323 Y CB -0.579 37.435 38.460 -0.744 0.000 0.987 323 Y HN 0.278 nan 8.280 nan 0.000 0.502 324 F N -0.256 119.315 119.950 -0.633 0.000 2.293 324 F HA -0.022 4.504 4.527 -0.001 0.000 0.300 324 F C 2.549 177.966 175.800 -0.638 0.000 1.086 324 F CA 0.831 58.342 58.000 -0.815 0.000 1.375 324 F CB -0.665 37.872 39.000 -0.772 0.000 1.045 324 F HN 0.157 nan 8.300 nan 0.000 0.516 325 G N 0.395 108.945 108.800 -0.417 0.000 2.402 325 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.216 325 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.216 325 G C 1.689 176.140 174.900 -0.749 0.000 1.162 325 G CA 0.721 45.434 45.100 -0.645 0.000 0.777 325 G HN 0.326 nan 8.290 nan 0.000 0.539 326 I N 0.314 120.483 120.570 -0.669 0.000 2.252 326 I HA -0.173 3.997 4.170 -0.001 0.000 0.245 326 I C 2.672 178.498 176.117 -0.485 0.000 1.102 326 I CA 0.568 61.569 61.300 -0.499 0.000 1.385 326 I CB -0.178 37.691 38.000 -0.218 0.000 1.064 326 I HN 0.182 nan 8.210 nan 0.000 0.414 327 C N 0.784 119.715 119.300 -0.615 0.000 2.432 327 C HA -0.062 4.398 4.460 -0.001 0.000 0.280 327 C C 2.902 177.717 174.990 -0.292 0.000 1.353 327 C CA 0.889 59.590 59.018 -0.528 0.000 1.766 327 C CB -1.693 25.516 27.740 -0.885 0.000 1.924 327 C HN 0.665 nan 8.230 nan 0.000 0.509 328 G N 0.372 108.990 108.800 -0.303 0.000 2.404 328 G HA2 -0.137 3.823 3.960 -0.001 0.000 0.215 328 G HA3 -0.137 3.823 3.960 -0.001 0.000 0.215 328 G C 1.403 176.144 174.900 -0.266 0.000 1.174 328 G CA 0.559 45.511 45.100 -0.246 0.000 0.780 328 G HN 0.336 nan 8.290 nan 0.000 0.537 329 L N 1.304 122.333 121.223 -0.323 0.000 2.046 329 L HA -0.033 4.307 4.340 -0.001 0.000 0.208 329 L C 3.080 179.790 176.870 -0.267 0.000 1.077 329 L CA 1.912 56.563 54.840 -0.315 0.000 0.747 329 L CB -1.061 40.723 42.059 -0.459 0.000 0.896 329 L HN 0.339 nan 8.230 nan 0.000 0.432 330 S N -0.897 114.644 115.700 -0.265 0.000 2.370 330 S HA -0.174 4.296 4.470 -0.001 0.000 0.226 330 S C 2.030 176.538 174.600 -0.153 0.000 1.033 330 S CA 0.880 58.965 58.200 -0.191 0.000 1.011 330 S CB -0.178 62.913 63.200 -0.182 0.000 0.852 330 S HN 0.251 nan 8.310 nan 0.000 0.457 331 L N 1.138 122.235 121.223 -0.209 0.000 2.127 331 L HA 0.091 4.431 4.340 -0.001 0.000 0.211 331 L C 2.209 179.025 176.870 -0.091 0.000 1.089 331 L CA 1.794 56.473 54.840 -0.269 0.000 0.757 331 L CB -0.899 40.775 42.059 -0.641 0.000 0.899 331 L HN 0.494 nan 8.230 nan 0.000 0.434 332 M N -1.476 118.038 119.600 -0.145 0.000 2.428 332 M HA 0.110 4.590 4.480 -0.001 0.000 0.239 332 M C -0.526 175.770 176.300 -0.007 0.000 1.121 332 M CA -0.002 55.143 55.300 -0.258 0.000 1.019 332 M CB 0.278 32.501 32.600 -0.629 0.000 1.485 332 M HN 0.081 nan 8.290 nan 0.000 0.484 333 E N 1.606 121.786 120.200 -0.034 0.000 7.473 333 E HA -0.158 4.191 4.350 -0.001 0.000 0.374 333 E C -0.510 176.068 176.600 -0.036 0.000 0.644 333 E CA 0.274 56.666 56.400 -0.013 0.000 1.131 333 E CB -0.433 29.298 29.700 0.053 0.000 0.938 333 E HN 0.274 nan 8.360 nan 0.000 0.266 334 E N 1.800 121.946 120.200 -0.090 0.000 2.266 334 E HA 0.390 4.739 4.350 -0.001 0.000 0.268 334 E C -1.095 175.464 176.600 -0.067 0.000 0.879 334 E CA -0.596 55.733 56.400 -0.118 0.000 0.762 334 E CB 2.061 31.583 29.700 -0.297 0.000 1.199 334 E HN 0.249 nan 8.360 nan 0.000 0.422 335 S N 2.559 118.255 115.700 -0.007 0.000 2.525 335 S HA 0.422 4.892 4.470 -0.001 0.000 0.285 335 S C 0.960 175.612 174.600 0.087 0.000 1.283 335 S CA 1.318 59.544 58.200 0.043 0.000 1.072 335 S CB -0.100 63.139 63.200 0.065 0.000 0.867 335 S HN 0.981 nan 8.310 nan 0.000 0.492 336 G N 3.766 112.621 108.800 0.091 0.000 2.176 336 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.232 336 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.232 336 G C -0.009 174.980 174.900 0.149 0.000 0.986 336 G CA 0.094 45.285 45.100 0.151 0.000 0.643 336 G HN 0.679 nan 8.290 nan 0.000 0.522 337 I N 0.448 121.048 120.570 0.050 0.000 2.608 337 I HA 0.436 4.605 4.170 -0.001 0.000 0.295 337 I C 0.701 176.811 176.117 -0.011 0.000 1.049 337 I CA -1.160 60.144 61.300 0.007 0.000 1.063 337 I CB 2.032 39.955 38.000 -0.128 0.000 1.248 337 I HN 0.102 nan 8.210 nan 0.000 0.424 338 C N 3.089 122.385 119.300 -0.008 0.000 2.422 338 C HA 0.229 4.688 4.460 -0.001 0.000 0.364 338 C C 0.651 175.627 174.990 -0.024 0.000 1.251 338 C CA -0.654 58.360 59.018 -0.006 0.000 2.441 338 C CB 0.758 28.502 27.740 0.005 0.000 2.393 338 C HN 0.689 nan 8.230 nan 0.000 0.606 339 K N 1.256 121.653 120.400 -0.006 0.000 2.349 339 K HA 0.349 4.668 4.320 -0.001 0.000 0.288 339 K C -0.545 176.064 176.600 0.015 0.000 1.058 339 K CA -0.094 56.191 56.287 -0.003 0.000 0.953 339 K CB 0.495 33.002 32.500 0.010 0.000 0.997 339 K HN 0.571 nan 8.250 nan 0.000 0.477 340 V N 5.752 125.670 119.914 0.006 0.000 2.546 340 V HA 0.068 4.188 4.120 -0.001 0.000 0.284 340 V C -0.316 175.864 176.094 0.143 0.000 1.050 340 V CA -0.599 61.736 62.300 0.058 0.000 0.981 340 V CB 1.010 32.837 31.823 0.007 0.000 0.990 340 V HN 0.843 nan 8.190 nan 0.000 0.474 341 H N 9.659 128.787 119.070 0.098 0.000 3.015 341 H HA 0.283 4.839 4.556 -0.001 0.000 0.268 341 H C -1.683 173.763 175.328 0.197 0.000 1.113 341 H CA -1.787 54.333 56.048 0.120 0.000 1.479 341 H CB 1.516 31.348 29.762 0.118 0.000 1.493 341 H HN 0.553 nan 8.280 nan 0.000 0.486 342 P HA -0.198 nan 4.420 nan 0.000 0.217 342 P C 0.961 178.562 177.300 0.501 0.000 1.151 342 P CA 1.901 65.188 63.100 0.312 0.000 0.849 342 P CB 0.269 32.008 31.700 0.065 0.000 0.787 343 A N -1.163 121.976 122.820 0.531 0.000 1.984 343 A HA 0.042 4.362 4.320 -0.001 0.000 0.214 343 A C 2.093 179.939 177.584 0.438 0.000 1.173 343 A CA 0.550 52.838 52.037 0.418 0.000 0.673 343 A CB -1.114 18.037 19.000 0.252 0.000 0.830 343 A HN 0.145 nan 8.150 nan 0.000 0.453 344 L N -0.651 120.718 121.223 0.243 0.000 2.509 344 L HA 0.181 4.520 4.340 -0.001 0.000 0.222 344 L C 0.645 177.726 176.870 0.351 0.000 1.123 344 L CA 1.055 55.915 54.840 0.034 0.000 0.856 344 L CB -0.719 41.037 42.059 -0.505 0.000 0.985 344 L HN 0.559 nan 8.230 nan 0.000 0.456 345 N N -0.404 118.603 118.700 0.513 0.000 2.758 345 N HA -0.175 4.564 4.740 -0.001 0.000 0.248 345 N C -0.728 175.043 175.510 0.435 0.000 1.076 345 N CA 0.974 54.349 53.050 0.542 0.000 0.696 345 N CB -1.279 37.654 38.487 0.742 0.000 0.979 345 N HN 0.267 nan 8.380 nan 0.000 0.550 346 V N -3.399 116.689 119.914 0.289 0.000 3.159 346 V HA 0.847 4.966 4.120 -0.001 0.000 0.308 346 V C 0.645 176.827 176.094 0.146 0.000 1.190 346 V CA -0.420 61.999 62.300 0.198 0.000 1.037 346 V CB 1.474 33.386 31.823 0.148 0.000 1.060 346 V HN 0.467 nan 8.190 nan 0.000 0.437 347 S N 0.376 116.124 115.700 0.082 0.000 2.579 347 S HA 0.152 4.622 4.470 -0.001 0.000 0.275 347 S C 1.367 176.027 174.600 0.100 0.000 1.345 347 S CA 0.443 58.683 58.200 0.066 0.000 1.031 347 S CB 0.872 64.087 63.200 0.024 0.000 0.892 347 S HN 1.789 nan 8.310 nan 0.000 0.529 348 T N -0.125 114.492 114.554 0.104 0.000 2.833 348 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 348 T C 1.796 176.544 174.700 0.080 0.000 1.054 348 T CA 1.113 63.286 62.100 0.122 0.000 1.135 348 T CB -0.507 68.413 68.868 0.086 0.000 0.869 348 T HN 0.755 nan 8.240 nan 0.000 0.466 349 R N 1.158 121.688 120.500 0.049 0.000 2.096 349 R HA -0.140 4.199 4.340 -0.001 0.000 0.240 349 R C 2.305 178.618 176.300 0.021 0.000 1.139 349 R CA 2.092 58.209 56.100 0.029 0.000 0.952 349 R CB -0.971 29.341 30.300 0.019 0.000 0.854 349 R HN 0.407 nan 8.270 nan 0.000 0.436 350 T N 0.311 114.879 114.554 0.024 0.000 2.821 350 T HA -0.119 4.231 4.350 -0.001 0.000 0.267 350 T C 1.851 176.554 174.700 0.005 0.000 1.046 350 T CA 1.569 63.674 62.100 0.008 0.000 1.139 350 T CB -0.199 68.677 68.868 0.013 0.000 0.871 350 T HN 0.563 nan 8.240 nan 0.000 0.454 351 S N 1.553 117.280 115.700 0.045 0.000 2.419 351 S HA -0.074 4.396 4.470 -0.001 0.000 0.233 351 S C 1.811 176.430 174.600 0.032 0.000 1.016 351 S CA 0.902 59.136 58.200 0.057 0.000 0.974 351 S CB -0.320 62.990 63.200 0.183 0.000 0.786 351 S HN 0.567 nan 8.310 nan 0.000 0.492 352 E N 0.917 121.133 120.200 0.028 0.000 2.122 352 E HA 0.003 4.353 4.350 -0.001 0.000 0.190 352 E C 2.236 178.801 176.600 -0.058 0.000 0.977 352 E CA 0.574 56.973 56.400 -0.002 0.000 0.820 352 E CB -0.104 29.606 29.700 0.016 0.000 0.770 352 E HN 0.371 nan 8.360 nan 0.000 0.462 353 R N 1.494 121.960 120.500 -0.056 0.000 2.105 353 R HA -0.154 4.186 4.340 -0.001 0.000 0.239 353 R C 2.065 178.267 176.300 -0.163 0.000 1.135 353 R CA 1.132 57.183 56.100 -0.082 0.000 0.967 353 R CB -0.734 29.536 30.300 -0.051 0.000 0.861 353 R HN 0.235 nan 8.270 nan 0.000 0.442 354 L N 0.397 121.500 121.223 -0.200 0.000 2.109 354 L HA -0.007 4.333 4.340 -0.001 0.000 0.207 354 L C 2.463 178.945 176.870 -0.647 0.000 1.086 354 L CA 1.958 56.562 54.840 -0.394 0.000 0.760 354 L CB -0.759 41.114 42.059 -0.309 0.000 0.910 354 L HN 0.127 nan 8.230 nan 0.000 0.437 355 R N -0.306 119.968 120.500 -0.376 0.000 2.096 355 R HA -0.142 4.198 4.340 -0.001 0.000 0.235 355 R C 1.962 178.112 176.300 -0.250 0.000 1.127 355 R CA 1.813 57.740 56.100 -0.288 0.000 0.968 355 R CB -1.271 28.974 30.300 -0.091 0.000 0.861 355 R HN 0.666 nan 8.270 nan 0.000 0.440 356 D N 0.480 120.752 120.400 -0.213 0.000 2.084 356 D HA -0.075 4.564 4.640 -0.001 0.000 0.194 356 D C 2.118 178.267 176.300 -0.252 0.000 0.990 356 D CA 1.680 55.580 54.000 -0.167 0.000 0.826 356 D CB -0.458 40.272 40.800 -0.117 0.000 0.971 356 D HN 0.313 nan 8.370 nan 0.000 0.453 357 L N 0.359 121.354 121.223 -0.379 0.000 2.043 357 L HA -0.241 4.098 4.340 -0.001 0.000 0.212 357 L C 2.412 178.713 176.870 -0.948 0.000 1.075 357 L CA 1.456 55.930 54.840 -0.609 0.000 0.752 357 L CB -0.482 41.183 42.059 -0.657 0.000 0.891 357 L HN 0.260 nan 8.230 nan 0.000 0.432 358 H N -1.532 117.045 119.070 -0.821 0.000 2.421 358 H HA -0.194 4.362 4.556 -0.001 0.000 0.298 358 H C 2.516 177.682 175.328 -0.270 0.000 1.087 358 H CA 0.969 56.642 56.048 -0.626 0.000 1.330 358 H CB 0.126 29.670 29.762 -0.363 0.000 1.388 358 H HN 0.513 nan 8.280 nan 0.000 0.526 359 Q N 1.076 120.825 119.800 -0.085 0.000 2.016 359 Q HA -0.142 4.198 4.340 -0.001 0.000 0.200 359 Q C 2.460 178.470 176.000 0.016 0.000 0.978 359 Q CA 1.583 57.378 55.803 -0.013 0.000 0.833 359 Q CB -0.992 27.732 28.738 -0.022 0.000 0.895 359 Q HN 0.625 nan 8.270 nan 0.000 0.427 360 S N -1.306 114.378 115.700 -0.028 0.000 2.493 360 S HA -0.129 4.341 4.470 -0.001 0.000 0.243 360 S C 1.598 176.341 174.600 0.238 0.000 0.991 360 S CA 1.115 59.354 58.200 0.066 0.000 0.957 360 S CB -0.460 62.766 63.200 0.043 0.000 0.756 360 S HN 0.750 nan 8.310 nan 0.000 0.521 361 W N 1.817 123.142 121.300 0.042 0.000 2.630 361 W HA 0.365 5.025 4.660 -0.001 0.000 0.271 361 W C 2.828 179.355 176.519 0.013 0.000 1.244 361 W CA 0.079 57.439 57.345 0.025 0.000 1.353 361 W CB -0.962 28.511 29.460 0.022 0.000 1.080 361 W HN 0.492 nan 8.180 nan 0.000 0.594 362 K N 0.836 121.378 120.400 0.237 0.000 2.519 362 K HA -0.015 4.304 4.320 -0.001 0.000 0.196 362 K C 1.037 177.696 176.600 0.099 0.000 1.041 362 K CA 1.567 57.936 56.287 0.137 0.000 0.954 362 K CB -1.479 31.078 32.500 0.094 0.000 0.774 362 K HN 0.303 nan 8.250 nan 0.000 0.480 363 T N 0.000 114.619 114.554 0.108 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.145 62.100 0.075 0.000 1.349 363 T CB 0.000 68.909 68.868 0.068 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658