REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1n4q_1_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 0.000 176.919 176.870 0.082 0.000 1.165 18 L CA 0.000 54.871 54.840 0.052 0.000 0.813 18 L CB 0.000 42.081 42.059 0.037 0.000 0.961 19 D N -0.193 120.251 120.400 0.074 0.000 2.193 19 D HA 0.298 4.937 4.640 -0.001 0.000 0.249 19 D C -0.343 176.056 176.300 0.165 0.000 1.034 19 D CA -0.291 53.775 54.000 0.110 0.000 0.902 19 D CB 1.308 42.146 40.800 0.064 0.000 1.182 19 D HN 0.222 nan 8.370 nan 0.000 0.436 20 F N 1.739 121.728 119.950 0.065 0.000 2.462 20 F HA 0.165 4.691 4.527 -0.001 0.000 0.360 20 F C -0.293 175.544 175.800 0.061 0.000 1.134 20 F CA -1.084 56.987 58.000 0.119 0.000 1.148 20 F CB 0.273 39.359 39.000 0.143 0.000 1.147 20 F HN 0.124 nan 8.300 nan 0.000 0.550 21 L N 8.026 128.980 121.223 -0.448 0.000 2.376 21 L HA 0.143 4.482 4.340 -0.001 0.000 0.250 21 L C 1.851 178.210 176.870 -0.851 0.000 1.335 21 L CA 0.472 54.970 54.840 -0.570 0.000 1.214 21 L CB -1.240 40.480 42.059 -0.564 0.000 1.395 21 L HN 0.714 nan 8.230 nan 0.000 0.424 22 R N 0.672 120.738 120.500 -0.723 0.000 2.112 22 R HA -0.200 4.139 4.340 -0.001 0.000 0.242 22 R C 1.228 177.370 176.300 -0.264 0.000 1.137 22 R CA 2.049 57.859 56.100 -0.483 0.000 0.944 22 R CB 0.234 30.500 30.300 -0.057 0.000 0.857 22 R HN 0.461 nan 8.270 nan 0.000 0.435 23 D N -0.208 120.065 120.400 -0.212 0.000 2.149 23 D HA -0.166 4.473 4.640 -0.001 0.000 0.198 23 D C 2.013 178.195 176.300 -0.197 0.000 0.990 23 D CA 1.119 55.033 54.000 -0.143 0.000 0.839 23 D CB -0.218 40.515 40.800 -0.112 0.000 0.948 23 D HN 0.268 nan 8.370 nan 0.000 0.460 24 R N -0.360 119.932 120.500 -0.345 0.000 2.096 24 R HA -0.119 4.221 4.340 -0.001 0.000 0.235 24 R C 2.158 178.229 176.300 -0.381 0.000 1.127 24 R CA 1.029 56.899 56.100 -0.384 0.000 0.968 24 R CB 0.018 30.006 30.300 -0.519 0.000 0.861 24 R HN 0.331 nan 8.270 nan 0.000 0.440 25 H N -0.980 117.925 119.070 -0.275 0.000 2.436 25 H HA -0.020 4.535 4.556 -0.001 0.000 0.294 25 H C 2.128 177.358 175.328 -0.162 0.000 1.048 25 H CA 1.189 57.049 56.048 -0.314 0.000 1.353 25 H CB -0.125 29.453 29.762 -0.308 0.000 1.414 25 H HN 0.039 nan 8.280 nan 0.000 0.536 26 V N 0.855 120.803 119.914 0.057 0.000 2.295 26 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 26 V C 2.758 178.912 176.094 0.101 0.000 1.049 26 V CA 1.874 64.259 62.300 0.142 0.000 1.024 26 V CB -0.481 31.392 31.823 0.083 0.000 0.648 26 V HN 0.246 nan 8.190 nan 0.000 0.447 27 R N -0.992 119.518 120.500 0.016 0.000 2.073 27 R HA -0.134 4.205 4.340 -0.001 0.000 0.234 27 R C 2.044 178.348 176.300 0.008 0.000 1.134 27 R CA 1.739 57.837 56.100 -0.004 0.000 0.952 27 R CB -1.350 28.923 30.300 -0.045 0.000 0.850 27 R HN 0.728 nan 8.270 nan 0.000 0.433 28 F N 0.470 120.323 119.950 -0.161 0.000 2.091 28 F HA -0.190 4.337 4.527 -0.001 0.000 0.299 28 F C 1.930 177.661 175.800 -0.114 0.000 1.103 28 F CA 1.711 59.593 58.000 -0.197 0.000 1.228 28 F CB -0.383 38.426 39.000 -0.317 0.000 0.984 28 F HN 0.137 nan 8.300 nan 0.000 0.477 29 F N 0.240 120.316 119.950 0.209 0.000 2.186 29 F HA -0.214 4.312 4.527 -0.001 0.000 0.299 29 F C 2.531 178.289 175.800 -0.069 0.000 1.090 29 F CA 1.022 59.069 58.000 0.078 0.000 1.307 29 F CB -0.508 38.563 39.000 0.120 0.000 1.019 29 F HN 0.028 nan 8.300 nan 0.000 0.489 30 Q N 0.056 119.926 119.800 0.117 0.000 2.084 30 Q HA -0.197 4.142 4.340 -0.001 0.000 0.202 30 Q C 2.208 178.161 176.000 -0.078 0.000 0.978 30 Q CA 1.278 57.085 55.803 0.007 0.000 0.844 30 Q CB -0.233 28.503 28.738 -0.004 0.000 0.898 30 Q HN 0.375 nan 8.270 nan 0.000 0.426 31 R N -0.140 120.280 120.500 -0.135 0.000 2.081 31 R HA -0.128 4.211 4.340 -0.001 0.000 0.235 31 R C 2.454 178.602 176.300 -0.252 0.000 1.131 31 R CA 1.516 57.491 56.100 -0.209 0.000 0.960 31 R CB -0.389 29.744 30.300 -0.277 0.000 0.856 31 R HN 0.293 nan 8.270 nan 0.000 0.436 32 C N 0.220 119.349 119.300 -0.285 0.000 2.413 32 C HA -0.067 4.392 4.460 -0.001 0.000 0.277 32 C C 2.237 177.119 174.990 -0.179 0.000 1.265 32 C CA 0.373 59.242 59.018 -0.249 0.000 1.752 32 C CB -0.746 26.913 27.740 -0.134 0.000 1.998 32 C HN 0.408 nan 8.230 nan 0.000 0.489 33 L N 0.594 121.729 121.223 -0.147 0.000 2.376 33 L HA -0.059 4.281 4.340 -0.001 0.000 0.219 33 L C 2.301 179.044 176.870 -0.211 0.000 1.133 33 L CA 1.560 56.291 54.840 -0.182 0.000 0.816 33 L CB -1.417 40.551 42.059 -0.152 0.000 0.933 33 L HN 0.568 nan 8.230 nan 0.000 0.449 34 Q N -1.337 118.355 119.800 -0.181 0.000 1.962 34 Q HA 0.125 4.465 4.340 -0.001 0.000 0.204 34 Q C -0.111 175.788 176.000 -0.168 0.000 0.979 34 Q CA 0.569 56.270 55.803 -0.169 0.000 0.847 34 Q CB 0.321 28.976 28.738 -0.139 0.000 0.906 34 Q HN 0.134 nan 8.270 nan 0.000 0.458 35 V N 1.218 121.037 119.914 -0.159 0.000 2.760 35 V HA 0.372 4.491 4.120 -0.001 0.000 0.309 35 V C -1.002 174.991 176.094 -0.168 0.000 1.077 35 V CA -0.586 61.630 62.300 -0.139 0.000 0.910 35 V CB 2.052 33.813 31.823 -0.103 0.000 1.008 35 V HN 0.231 nan 8.190 nan 0.000 0.424 36 L N 4.929 126.062 121.223 -0.150 0.000 2.334 36 L HA 0.610 4.950 4.340 -0.001 0.000 0.273 36 L C -2.347 174.488 176.870 -0.058 0.000 1.013 36 L CA -1.798 52.916 54.840 -0.210 0.000 0.816 36 L CB 1.924 43.855 42.059 -0.214 0.000 1.278 36 L HN 0.432 nan 8.230 nan 0.000 0.431 37 P HA 0.159 nan 4.420 nan 0.000 0.271 37 P C 0.717 178.179 177.300 0.271 0.000 1.218 37 P CA -0.145 63.065 63.100 0.183 0.000 0.780 37 P CB 0.662 32.540 31.700 0.296 0.000 0.901 38 E N 2.915 123.202 120.200 0.144 0.000 2.301 38 E HA -0.295 4.054 4.350 -0.001 0.000 0.202 38 E C 1.541 178.200 176.600 0.098 0.000 1.017 38 E CA 1.816 58.280 56.400 0.106 0.000 0.831 38 E CB -1.072 28.666 29.700 0.062 0.000 0.742 38 E HN 0.688 nan 8.360 nan 0.000 0.491 39 R N -1.405 119.151 120.500 0.093 0.000 2.339 39 R HA 0.024 4.363 4.340 -0.001 0.000 0.199 39 R C 0.638 176.763 176.300 -0.292 0.000 1.018 39 R CA 1.040 57.077 56.100 -0.104 0.000 1.036 39 R CB -0.322 29.861 30.300 -0.194 0.000 0.899 39 R HN 0.525 nan 8.270 nan 0.000 0.473 40 Y N 1.252 121.572 120.300 0.035 0.000 2.607 40 Y HA 0.167 4.717 4.550 -0.001 0.000 0.266 40 Y C 1.994 177.917 175.900 0.039 0.000 1.178 40 Y CA -0.259 57.867 58.100 0.044 0.000 1.226 40 Y CB 0.567 39.053 38.460 0.042 0.000 1.144 40 Y HN 0.151 nan 8.280 nan 0.000 0.528 41 S N -0.576 115.191 115.700 0.113 0.000 2.420 41 S HA -0.251 4.218 4.470 -0.001 0.000 0.237 41 S C 2.016 176.647 174.600 0.053 0.000 1.023 41 S CA 1.515 59.762 58.200 0.078 0.000 0.991 41 S CB -0.803 62.428 63.200 0.051 0.000 0.792 41 S HN 0.494 nan 8.310 nan 0.000 0.488 42 S N 1.165 116.891 115.700 0.044 0.000 2.595 42 S HA 0.198 4.667 4.470 -0.001 0.000 0.235 42 S C 1.357 175.984 174.600 0.044 0.000 0.974 42 S CA 0.423 58.642 58.200 0.031 0.000 0.942 42 S CB -0.649 62.568 63.200 0.027 0.000 0.766 42 S HN 0.594 nan 8.310 nan 0.000 0.536 43 L N 0.318 121.587 121.223 0.077 0.000 2.693 43 L HA 0.322 4.661 4.340 -0.001 0.000 0.235 43 L C 2.335 179.231 176.870 0.044 0.000 1.127 43 L CA 0.166 55.056 54.840 0.084 0.000 0.914 43 L CB -0.176 41.977 42.059 0.156 0.000 1.193 43 L HN 0.209 nan 8.230 nan 0.000 0.502 44 E N 1.465 121.680 120.200 0.025 0.000 2.086 44 E HA -0.286 4.063 4.350 -0.001 0.000 0.205 44 E C 1.971 178.533 176.600 -0.064 0.000 1.027 44 E CA 2.539 58.943 56.400 0.008 0.000 0.830 44 E CB -0.242 29.453 29.700 -0.007 0.000 0.751 44 E HN 0.426 nan 8.360 nan 0.000 0.456 45 T N -2.367 112.059 114.554 -0.214 0.000 3.163 45 T HA 0.007 4.356 4.350 -0.001 0.000 0.260 45 T C 1.064 175.655 174.700 -0.182 0.000 1.156 45 T CA 0.740 62.629 62.100 -0.352 0.000 1.072 45 T CB -0.362 68.187 68.868 -0.532 0.000 0.937 45 T HN 0.166 nan 8.240 nan 0.000 0.528 46 S N -0.767 114.878 115.700 -0.091 0.000 2.977 46 S HA 0.380 4.850 4.470 -0.001 0.000 0.250 46 S C 1.146 175.742 174.600 -0.008 0.000 1.005 46 S CA -0.936 57.215 58.200 -0.082 0.000 1.081 46 S CB 0.095 63.246 63.200 -0.080 0.000 1.018 46 S HN 0.333 nan 8.310 nan 0.000 0.539 47 R N 0.193 120.729 120.500 0.059 0.000 2.127 47 R HA 0.027 4.366 4.340 -0.001 0.000 0.238 47 R C 1.923 178.324 176.300 0.169 0.000 1.134 47 R CA 1.310 57.491 56.100 0.135 0.000 0.975 47 R CB -0.444 29.996 30.300 0.233 0.000 0.865 47 R HN 0.408 nan 8.270 nan 0.000 0.447 48 L N 0.891 122.191 121.223 0.128 0.000 2.131 48 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 48 L C 2.308 179.136 176.870 -0.070 0.000 1.092 48 L CA 2.253 57.141 54.840 0.080 0.000 0.759 48 L CB -0.806 41.205 42.059 -0.081 0.000 0.903 48 L HN 0.281 nan 8.230 nan 0.000 0.435 49 T N -3.590 110.863 114.554 -0.168 0.000 2.951 49 T HA -0.077 4.272 4.350 -0.001 0.000 0.268 49 T C 1.924 176.305 174.700 -0.531 0.000 1.073 49 T CA 0.894 62.763 62.100 -0.385 0.000 1.134 49 T CB -0.387 68.254 68.868 -0.377 0.000 0.884 49 T HN 0.183 nan 8.240 nan 0.000 0.479 50 I N 2.266 122.714 120.570 -0.203 0.000 2.353 50 I HA 0.074 4.244 4.170 -0.001 0.000 0.248 50 I C 3.101 179.177 176.117 -0.068 0.000 1.119 50 I CA 0.992 62.267 61.300 -0.041 0.000 1.417 50 I CB -1.749 36.295 38.000 0.073 0.000 1.078 50 I HN 0.388 nan 8.210 nan 0.000 0.421 51 A N 0.809 123.595 122.820 -0.057 0.000 1.902 51 A HA -0.262 4.058 4.320 -0.001 0.000 0.217 51 A C 2.296 179.782 177.584 -0.163 0.000 1.181 51 A CA 1.396 53.394 52.037 -0.065 0.000 0.623 51 A CB -1.076 17.980 19.000 0.093 0.000 0.818 51 A HN 0.387 nan 8.150 nan 0.000 0.443 52 F N 0.042 119.773 119.950 -0.365 0.000 2.069 52 F HA -0.194 4.333 4.527 -0.001 0.000 0.298 52 F C 1.983 177.436 175.800 -0.578 0.000 1.113 52 F CA 1.730 59.430 58.000 -0.499 0.000 1.214 52 F CB -0.600 38.010 39.000 -0.650 0.000 0.978 52 F HN 0.260 nan 8.300 nan 0.000 0.474 53 F N 0.368 119.898 119.950 -0.701 0.000 2.120 53 F HA -0.268 4.259 4.527 -0.001 0.000 0.300 53 F C 2.635 177.856 175.800 -0.964 0.000 1.095 53 F CA 0.734 58.142 58.000 -0.987 0.000 1.249 53 F CB -0.913 37.870 39.000 -0.361 0.000 0.995 53 F HN 0.158 nan 8.300 nan 0.000 0.480 54 A N 0.251 122.813 122.820 -0.430 0.000 1.897 54 A HA -0.069 4.250 4.320 -0.001 0.000 0.215 54 A C 2.140 179.352 177.584 -0.621 0.000 1.181 54 A CA 1.063 52.776 52.037 -0.540 0.000 0.620 54 A CB -0.877 18.051 19.000 -0.121 0.000 0.821 54 A HN 0.351 nan 8.150 nan 0.000 0.443 55 L N -1.106 119.831 121.223 -0.477 0.000 2.044 55 L HA -0.099 4.240 4.340 -0.001 0.000 0.205 55 L C 2.846 179.443 176.870 -0.455 0.000 1.075 55 L CA 1.482 56.099 54.840 -0.373 0.000 0.747 55 L CB -0.479 41.424 42.059 -0.260 0.000 0.903 55 L HN 0.440 nan 8.230 nan 0.000 0.435 56 S N -0.155 115.120 115.700 -0.708 0.000 2.423 56 S HA -0.097 4.373 4.470 -0.001 0.000 0.231 56 S C 1.901 176.265 174.600 -0.394 0.000 1.014 56 S CA 1.170 58.985 58.200 -0.642 0.000 0.965 56 S CB -0.266 62.182 63.200 -1.254 0.000 0.785 56 S HN 0.530 nan 8.310 nan 0.000 0.495 57 G N 1.163 109.584 108.800 -0.631 0.000 2.394 57 G HA2 -0.022 3.938 3.960 -0.001 0.000 0.215 57 G HA3 -0.022 3.938 3.960 -0.001 0.000 0.215 57 G C 1.358 176.071 174.900 -0.312 0.000 1.165 57 G CA 0.473 45.227 45.100 -0.578 0.000 0.784 57 G HN 0.498 nan 8.290 nan 0.000 0.535 58 L N 0.390 121.401 121.223 -0.354 0.000 2.093 58 L HA -0.043 4.296 4.340 -0.001 0.000 0.208 58 L C 2.525 179.373 176.870 -0.036 0.000 1.085 58 L CA 1.209 56.014 54.840 -0.059 0.000 0.755 58 L CB -0.251 41.771 42.059 -0.062 0.000 0.904 58 L HN 0.176 nan 8.230 nan 0.000 0.435 59 D N 0.091 120.431 120.400 -0.099 0.000 2.097 59 D HA -0.239 4.400 4.640 -0.001 0.000 0.195 59 D C 2.130 178.418 176.300 -0.020 0.000 0.989 59 D CA 1.329 55.294 54.000 -0.058 0.000 0.827 59 D CB 0.077 40.825 40.800 -0.087 0.000 0.966 59 D HN 0.017 nan 8.370 nan 0.000 0.456 60 M N -0.359 119.225 119.600 -0.027 0.000 2.279 60 M HA 0.053 4.532 4.480 -0.001 0.000 0.264 60 M C 1.417 177.744 176.300 0.045 0.000 1.062 60 M CA 1.001 56.298 55.300 -0.006 0.000 1.099 60 M CB 0.016 32.589 32.600 -0.045 0.000 1.394 60 M HN 0.074 nan 8.290 nan 0.000 0.426 61 L N -1.235 120.043 121.223 0.091 0.000 2.628 61 L HA 0.118 4.457 4.340 -0.001 0.000 0.229 61 L C 0.166 177.098 176.870 0.102 0.000 1.137 61 L CA -0.168 54.761 54.840 0.150 0.000 0.909 61 L CB -0.387 41.815 42.059 0.239 0.000 1.137 61 L HN 0.244 nan 8.230 nan 0.000 0.470 62 D N 0.531 120.967 120.400 0.060 0.000 2.697 62 D HA -0.207 4.432 4.640 -0.001 0.000 0.238 62 D C 0.226 176.553 176.300 0.045 0.000 1.152 62 D CA 0.746 54.771 54.000 0.043 0.000 0.666 62 D CB -0.725 40.101 40.800 0.044 0.000 1.037 62 D HN 0.209 nan 8.370 nan 0.000 0.423 63 S N -0.239 115.488 115.700 0.044 0.000 3.021 63 S HA 0.197 4.667 4.470 -0.001 0.000 0.252 63 S C 1.539 176.153 174.600 0.023 0.000 0.996 63 S CA -0.595 57.630 58.200 0.043 0.000 1.084 63 S CB 0.236 63.479 63.200 0.071 0.000 1.021 63 S HN 0.397 nan 8.310 nan 0.000 0.566 64 L N 2.235 123.461 121.223 0.005 0.000 2.450 64 L HA -0.127 4.212 4.340 -0.001 0.000 0.224 64 L C 2.146 179.014 176.870 -0.004 0.000 1.149 64 L CA 1.169 56.003 54.840 -0.011 0.000 0.816 64 L CB -0.284 41.763 42.059 -0.021 0.000 0.932 64 L HN 0.494 nan 8.230 nan 0.000 0.449 65 D N -0.002 120.401 120.400 0.004 0.000 2.310 65 D HA -0.134 4.506 4.640 -0.001 0.000 0.212 65 D C 1.719 178.020 176.300 0.002 0.000 0.965 65 D CA 1.228 55.231 54.000 0.004 0.000 0.879 65 D CB -0.300 40.504 40.800 0.007 0.000 0.921 65 D HN 0.391 nan 8.370 nan 0.000 0.510 66 V N -0.626 119.290 119.914 0.003 0.000 3.592 66 V HA 0.119 4.238 4.120 -0.001 0.000 0.272 66 V C 0.740 176.828 176.094 -0.010 0.000 1.228 66 V CA 0.093 62.393 62.300 -0.000 0.000 1.173 66 V CB -1.105 30.723 31.823 0.008 0.000 0.873 66 V HN 0.189 nan 8.190 nan 0.000 0.476 67 V N -2.413 117.493 119.914 -0.013 0.000 3.040 67 V HA 0.595 4.715 4.120 -0.001 0.000 0.312 67 V C -0.339 175.747 176.094 -0.014 0.000 1.115 67 V CA -0.958 61.328 62.300 -0.022 0.000 0.998 67 V CB 1.940 33.742 31.823 -0.034 0.000 1.042 67 V HN 0.244 nan 8.190 nan 0.000 0.433 68 N N 2.156 120.848 118.700 -0.014 0.000 2.555 68 N HA 0.225 4.964 4.740 -0.001 0.000 0.244 68 N C 0.818 176.337 175.510 0.016 0.000 1.114 68 N CA -0.049 53.002 53.050 0.002 0.000 0.963 68 N CB 0.936 39.425 38.487 0.002 0.000 1.276 68 N HN 0.807 nan 8.380 nan 0.000 0.510 69 K N 1.435 121.846 120.400 0.019 0.000 2.160 69 K HA -0.150 4.169 4.320 -0.001 0.000 0.206 69 K C 0.809 177.444 176.600 0.060 0.000 1.047 69 K CA 1.320 57.626 56.287 0.031 0.000 0.930 69 K CB 0.304 32.819 32.500 0.025 0.000 0.720 69 K HN 0.534 nan 8.250 nan 0.000 0.450 70 D N 0.888 121.325 120.400 0.062 0.000 2.123 70 D HA -0.122 4.517 4.640 -0.001 0.000 0.200 70 D C 1.399 177.768 176.300 0.115 0.000 0.976 70 D CA 1.081 55.133 54.000 0.087 0.000 0.831 70 D CB -0.097 40.744 40.800 0.070 0.000 0.974 70 D HN 0.175 nan 8.370 nan 0.000 0.469 71 D N 1.103 121.559 120.400 0.094 0.000 2.084 71 D HA -0.092 4.547 4.640 -0.001 0.000 0.194 71 D C 2.332 178.738 176.300 0.177 0.000 0.990 71 D CA 0.492 54.561 54.000 0.116 0.000 0.826 71 D CB -0.398 40.433 40.800 0.053 0.000 0.971 71 D HN 0.261 nan 8.370 nan 0.000 0.453 72 I N 0.752 121.401 120.570 0.131 0.000 2.264 72 I HA -0.225 3.944 4.170 -0.001 0.000 0.248 72 I C 2.379 178.654 176.117 0.264 0.000 1.111 72 I CA 0.717 62.130 61.300 0.187 0.000 1.382 72 I CB -0.197 37.853 38.000 0.083 0.000 1.060 72 I HN -0.014 nan 8.210 nan 0.000 0.418 73 I N 0.442 121.125 120.570 0.188 0.000 2.286 73 I HA -0.237 3.933 4.170 -0.001 0.000 0.248 73 I C 2.511 178.790 176.117 0.271 0.000 1.115 73 I CA 1.159 62.567 61.300 0.180 0.000 1.392 73 I CB -0.361 37.749 38.000 0.185 0.000 1.065 73 I HN 0.241 nan 8.210 nan 0.000 0.418 74 E N -0.119 120.263 120.200 0.303 0.000 2.107 74 E HA -0.247 4.102 4.350 -0.001 0.000 0.191 74 E C 1.725 178.530 176.600 0.342 0.000 0.982 74 E CA 1.072 57.668 56.400 0.326 0.000 0.809 74 E CB -0.424 29.478 29.700 0.337 0.000 0.756 74 E HN 0.604 nan 8.360 nan 0.000 0.459 75 W N 1.848 123.289 121.300 0.235 0.000 2.358 75 W HA -0.122 4.537 4.660 -0.001 0.000 0.303 75 W C 1.955 178.546 176.519 0.119 0.000 1.208 75 W CA 1.389 58.884 57.345 0.249 0.000 1.274 75 W CB -0.396 29.175 29.460 0.185 0.000 1.138 75 W HN -0.066 nan 8.180 nan 0.000 0.515 76 I N -0.659 119.928 120.570 0.028 0.000 2.226 76 I HA -0.352 3.817 4.170 -0.001 0.000 0.245 76 I C 2.053 178.078 176.117 -0.153 0.000 1.100 76 I CA 1.359 62.512 61.300 -0.245 0.000 1.374 76 I CB -0.887 37.009 38.000 -0.173 0.000 1.057 76 I HN -0.076 nan 8.210 nan 0.000 0.413 77 Y N 1.157 121.454 120.300 -0.005 0.000 2.421 77 Y HA -0.198 4.351 4.550 -0.001 0.000 0.292 77 Y C 2.921 178.679 175.900 -0.237 0.000 1.136 77 Y CA 1.286 59.362 58.100 -0.040 0.000 1.255 77 Y CB -0.597 37.843 38.460 -0.033 0.000 0.991 77 Y HN 0.265 nan 8.280 nan 0.000 0.552 78 S N -1.019 114.547 115.700 -0.223 0.000 2.515 78 S HA -0.059 4.410 4.470 -0.001 0.000 0.231 78 S C 1.517 175.901 174.600 -0.360 0.000 0.987 78 S CA 0.647 58.575 58.200 -0.453 0.000 0.936 78 S CB -0.621 62.074 63.200 -0.843 0.000 0.766 78 S HN 0.486 nan 8.310 nan 0.000 0.528 79 L N 0.439 121.466 121.223 -0.327 0.000 2.567 79 L HA 0.278 4.617 4.340 -0.001 0.000 0.225 79 L C 1.308 177.971 176.870 -0.346 0.000 1.119 79 L CA -0.031 54.638 54.840 -0.286 0.000 0.871 79 L CB -0.167 41.722 42.059 -0.282 0.000 1.036 79 L HN 0.400 nan 8.230 nan 0.000 0.459 80 Q N 1.372 120.839 119.800 -0.556 0.000 2.304 80 Q HA 0.180 4.519 4.340 -0.001 0.000 0.260 80 Q C -0.721 174.961 176.000 -0.529 0.000 0.965 80 Q CA -0.232 54.971 55.803 -0.999 0.000 0.898 80 Q CB 1.415 29.528 28.738 -1.042 0.000 1.196 80 Q HN -0.020 nan 8.270 nan 0.000 0.402 81 V N 6.936 126.574 119.914 -0.460 0.000 2.339 81 V HA 0.180 4.300 4.120 -0.001 0.000 0.261 81 V C 0.179 176.130 176.094 -0.239 0.000 1.058 81 V CA -0.183 61.955 62.300 -0.271 0.000 0.897 81 V CB 0.140 31.849 31.823 -0.191 0.000 1.052 81 V HN 0.719 nan 8.190 nan 0.000 0.480 82 L N 7.830 128.931 121.223 -0.203 0.000 2.399 82 L HA 0.488 4.827 4.340 -0.001 0.000 0.266 82 L C -1.836 174.963 176.870 -0.118 0.000 1.114 82 L CA -1.831 52.913 54.840 -0.160 0.000 0.804 82 L CB 1.348 43.317 42.059 -0.150 0.000 1.146 82 L HN 0.380 nan 8.230 nan 0.000 0.451 83 P HA 0.068 nan 4.420 nan 0.000 0.271 83 P C -0.523 176.734 177.300 -0.072 0.000 1.218 83 P CA -0.344 62.709 63.100 -0.078 0.000 0.780 83 P CB 0.638 32.296 31.700 -0.070 0.000 0.901 84 T N -2.102 112.415 114.554 -0.062 0.000 2.788 84 T HA 0.300 4.649 4.350 -0.001 0.000 0.287 84 T C 1.731 176.401 174.700 -0.050 0.000 1.007 84 T CA 0.237 62.304 62.100 -0.055 0.000 1.005 84 T CB -0.235 68.604 68.868 -0.048 0.000 1.012 84 T HN 0.448 nan 8.240 nan 0.000 0.530 85 E N 1.188 121.361 120.200 -0.045 0.000 2.086 85 E HA -0.264 4.085 4.350 -0.001 0.000 0.205 85 E C 1.491 178.068 176.600 -0.039 0.000 1.027 85 E CA 2.005 58.381 56.400 -0.041 0.000 0.830 85 E CB -1.508 28.170 29.700 -0.036 0.000 0.751 85 E HN 0.977 nan 8.360 nan 0.000 0.456 86 D N -0.437 119.941 120.400 -0.037 0.000 2.338 86 D HA -0.032 4.608 4.640 -0.001 0.000 0.239 86 D C 0.278 176.555 176.300 -0.037 0.000 1.095 86 D CA 0.331 54.310 54.000 -0.035 0.000 0.888 86 D CB -0.547 40.233 40.800 -0.033 0.000 0.899 86 D HN 0.504 nan 8.370 nan 0.000 0.525 87 R N 0.038 120.514 120.500 -0.041 0.000 3.484 87 R HA -0.188 4.151 4.340 -0.001 0.000 0.260 87 R C 0.733 177.008 176.300 -0.041 0.000 1.053 87 R CA 0.899 56.973 56.100 -0.043 0.000 0.703 87 R CB -2.636 27.639 30.300 -0.042 0.000 1.089 87 R HN 0.477 nan 8.270 nan 0.000 0.459 88 S N -0.132 115.543 115.700 -0.042 0.000 2.558 88 S HA -0.042 4.427 4.470 -0.001 0.000 0.217 88 S C 1.045 175.619 174.600 -0.043 0.000 0.975 88 S CA 0.331 58.507 58.200 -0.040 0.000 0.912 88 S CB 0.121 63.297 63.200 -0.040 0.000 0.776 88 S HN 0.547 nan 8.310 nan 0.000 0.526 89 N N 1.316 119.987 118.700 -0.047 0.000 2.389 89 N HA 0.227 4.967 4.740 -0.001 0.000 0.260 89 N C 0.823 176.303 175.510 -0.050 0.000 1.191 89 N CA -0.374 52.646 53.050 -0.050 0.000 0.885 89 N CB -0.407 38.048 38.487 -0.053 0.000 1.162 89 N HN 0.323 nan 8.380 nan 0.000 0.512 90 L N 0.122 121.317 121.223 -0.046 0.000 2.042 90 L HA -0.134 4.205 4.340 -0.001 0.000 0.210 90 L C 0.854 177.700 176.870 -0.040 0.000 1.076 90 L CA 1.393 56.206 54.840 -0.045 0.000 0.749 90 L CB -0.221 41.814 42.059 -0.040 0.000 0.893 90 L HN 0.084 nan 8.230 nan 0.000 0.432 91 D N -0.019 120.360 120.400 -0.035 0.000 2.403 91 D HA -0.101 4.538 4.640 -0.001 0.000 0.227 91 D C 1.502 177.783 176.300 -0.032 0.000 0.995 91 D CA 0.780 54.762 54.000 -0.030 0.000 0.928 91 D CB 0.023 40.806 40.800 -0.029 0.000 0.887 91 D HN 0.385 nan 8.370 nan 0.000 0.529 92 R N -0.790 119.686 120.500 -0.040 0.000 2.535 92 R HA 0.224 4.564 4.340 -0.001 0.000 0.323 92 R C 0.048 176.317 176.300 -0.052 0.000 0.979 92 R CA -0.228 55.847 56.100 -0.042 0.000 1.120 92 R CB 0.309 30.582 30.300 -0.044 0.000 1.306 92 R HN 0.044 nan 8.270 nan 0.000 0.540 93 C N 0.846 120.112 119.300 -0.056 0.000 2.520 93 C HA 0.776 5.235 4.460 -0.001 0.000 0.376 93 C C 1.392 176.348 174.990 -0.056 0.000 1.268 93 C CA 0.373 59.345 59.018 -0.078 0.000 2.414 93 C CB 1.001 28.691 27.740 -0.082 0.000 2.521 93 C HN 0.788 nan 8.230 nan 0.000 0.618 94 G N 0.714 109.459 108.800 -0.092 0.000 2.366 94 G HA2 0.265 4.224 3.960 -0.001 0.000 0.190 94 G HA3 0.265 4.224 3.960 -0.001 0.000 0.190 94 G C -1.631 173.209 174.900 -0.099 0.000 1.299 94 G CA -0.517 44.594 45.100 0.018 0.000 1.056 94 G HN 0.425 nan 8.290 nan 0.000 0.468 95 F N 1.222 121.130 119.950 -0.069 0.000 2.561 95 F HA 0.774 5.300 4.527 -0.001 0.000 0.321 95 F C 0.865 176.623 175.800 -0.070 0.000 1.065 95 F CA -0.712 57.229 58.000 -0.099 0.000 0.934 95 F CB 2.122 41.037 39.000 -0.141 0.000 1.215 95 F HN 0.396 nan 8.300 nan 0.000 0.471 96 R N 0.079 120.614 120.500 0.058 0.000 2.532 96 R HA 0.473 4.813 4.340 -0.001 0.000 0.272 96 R C 1.034 177.359 176.300 0.043 0.000 1.032 96 R CA -0.295 55.834 56.100 0.049 0.000 1.089 96 R CB 0.648 30.934 30.300 -0.024 0.000 1.098 96 R HN 0.912 nan 8.270 nan 0.000 0.526 97 G N -0.165 108.680 108.800 0.075 0.000 2.511 97 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.217 97 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.217 97 G C 0.264 175.197 174.900 0.055 0.000 1.133 97 G CA 0.876 45.980 45.100 0.008 0.000 0.792 97 G HN 0.630 nan 8.290 nan 0.000 0.539 98 S N -1.938 113.847 115.700 0.142 0.000 2.671 98 S HA 0.329 4.799 4.470 -0.001 0.000 0.270 98 S C 0.389 175.088 174.600 0.165 0.000 1.166 98 S CA 0.497 58.804 58.200 0.179 0.000 0.868 98 S CB 0.661 64.028 63.200 0.279 0.000 1.190 98 S HN 0.511 nan 8.310 nan 0.000 0.494 99 S N 0.228 116.034 115.700 0.177 0.000 2.614 99 S HA 0.127 4.596 4.470 -0.001 0.000 0.230 99 S C 1.314 175.944 174.600 0.051 0.000 0.952 99 S CA 0.203 58.448 58.200 0.075 0.000 0.949 99 S CB -1.317 61.965 63.200 0.137 0.000 0.786 99 S HN 1.058 nan 8.310 nan 0.000 0.478 100 Y N 0.736 121.059 120.300 0.039 0.000 2.446 100 Y HA 0.072 4.621 4.550 -0.001 0.000 0.287 100 Y C 1.382 177.294 175.900 0.020 0.000 1.159 100 Y CA 0.307 58.429 58.100 0.036 0.000 1.297 100 Y CB -0.735 37.745 38.460 0.033 0.000 0.974 100 Y HN 0.318 nan 8.280 nan 0.000 0.557 101 L N 0.341 121.196 121.223 -0.614 0.000 2.492 101 L HA 0.186 4.526 4.340 -0.001 0.000 0.223 101 L C 1.845 178.623 176.870 -0.153 0.000 1.132 101 L CA 0.900 55.467 54.840 -0.456 0.000 0.850 101 L CB -0.548 41.120 42.059 -0.652 0.000 0.966 101 L HN 0.642 nan 8.230 nan 0.000 0.454 102 G N 0.797 109.544 108.800 -0.088 0.000 2.132 102 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.234 102 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.234 102 G C 0.225 175.133 174.900 0.014 0.000 0.989 102 G CA -0.311 44.790 45.100 0.002 0.000 0.676 102 G HN 0.260 nan 8.290 nan 0.000 0.522 103 I N 2.922 123.472 120.570 -0.033 0.000 2.556 103 I HA 0.209 4.378 4.170 -0.001 0.000 0.284 103 I C -0.770 175.358 176.117 0.018 0.000 1.114 103 I CA -1.652 59.641 61.300 -0.013 0.000 1.418 103 I CB 0.655 38.606 38.000 -0.081 0.000 1.394 103 I HN 0.028 nan 8.210 nan 0.000 0.552 104 P HA -0.102 nan 4.420 nan 0.000 0.262 104 P C -0.436 176.921 177.300 0.095 0.000 1.182 104 P CA -0.096 63.050 63.100 0.077 0.000 0.761 104 P CB 0.328 32.063 31.700 0.058 0.000 0.795 105 F N 3.808 123.763 119.950 0.007 0.000 2.549 105 F HA -0.009 4.517 4.527 -0.001 0.000 0.400 105 F C 0.481 176.284 175.800 0.004 0.000 1.011 105 F CA 0.711 58.719 58.000 0.013 0.000 1.148 105 F CB -0.206 38.819 39.000 0.042 0.000 0.993 105 F HN 0.329 nan 8.300 nan 0.000 0.540 106 N N 7.963 126.381 118.700 -0.470 0.000 2.621 106 N HA 0.294 5.034 4.740 -0.001 0.000 0.271 106 N C -2.904 172.334 175.510 -0.453 0.000 1.181 106 N CA -2.057 50.788 53.050 -0.341 0.000 0.805 106 N CB 1.304 39.689 38.487 -0.170 0.000 1.351 106 N HN 0.160 nan 8.380 nan 0.000 0.539 107 P HA 0.054 nan 4.420 nan 0.000 0.238 107 P C -0.680 176.516 177.300 -0.173 0.000 1.679 107 P CA 0.209 63.133 63.100 -0.293 0.000 1.080 107 P CB -0.582 31.030 31.700 -0.146 0.000 1.961 108 S N -0.762 114.831 115.700 -0.177 0.000 3.491 108 S HA -0.222 4.248 4.470 -0.001 0.000 0.371 108 S C 1.244 175.732 174.600 -0.187 0.000 0.980 108 S CA 1.553 59.647 58.200 -0.177 0.000 1.204 108 S CB -1.441 61.649 63.200 -0.183 0.000 0.915 108 S HN 0.787 nan 8.310 nan 0.000 0.482 109 K N 0.377 120.687 120.400 -0.149 0.000 2.786 109 K HA 0.564 4.883 4.320 -0.001 0.000 0.224 109 K C 0.803 177.344 176.600 -0.098 0.000 1.089 109 K CA 0.937 57.155 56.287 -0.115 0.000 1.162 109 K CB -1.297 31.153 32.500 -0.083 0.000 1.585 109 K HN 0.900 nan 8.250 nan 0.000 0.466 110 N N 1.171 119.822 118.700 -0.080 0.000 2.235 110 N HA 0.460 5.199 4.740 -0.001 0.000 0.231 110 N C -0.474 174.989 175.510 -0.079 0.000 1.330 110 N CA -0.259 52.750 53.050 -0.068 0.000 0.898 110 N CB -1.245 37.210 38.487 -0.053 0.000 1.151 110 N HN 0.752 nan 8.380 nan 0.000 0.472 111 P HA 0.511 nan 4.420 nan 0.000 0.300 111 P C 0.608 177.861 177.300 -0.078 0.000 1.294 111 P CA 1.073 64.130 63.100 -0.072 0.000 0.757 111 P CB -0.262 31.403 31.700 -0.059 0.000 1.377 112 G N -1.560 107.195 108.800 -0.074 0.000 2.322 112 G HA2 0.561 4.520 3.960 -0.001 0.000 0.309 112 G HA3 0.561 4.520 3.960 -0.001 0.000 0.309 112 G C 0.244 175.111 174.900 -0.054 0.000 1.121 112 G CA 0.923 45.978 45.100 -0.076 0.000 0.886 112 G HN 0.789 nan 8.290 nan 0.000 0.447 113 T N 1.204 115.730 114.554 -0.047 0.000 2.775 113 T HA 0.607 4.957 4.350 -0.001 0.000 0.287 113 T C 0.942 175.640 174.700 -0.003 0.000 0.909 113 T CA 0.241 62.327 62.100 -0.024 0.000 1.081 113 T CB -0.067 68.793 68.868 -0.014 0.000 0.891 113 T HN 1.267 nan 8.240 nan 0.000 0.544 114 A N 3.705 126.519 122.820 -0.010 0.000 2.603 114 A HA 0.399 4.718 4.320 -0.001 0.000 0.235 114 A C 0.326 177.937 177.584 0.046 0.000 1.035 114 A CA 0.333 52.369 52.037 -0.001 0.000 0.755 114 A CB -0.172 18.812 19.000 -0.027 0.000 0.954 114 A HN 0.992 nan 8.150 nan 0.000 0.511 115 H N 3.229 122.261 119.070 -0.064 0.000 3.042 115 H HA 0.335 4.891 4.556 -0.001 0.000 0.345 115 H C -2.393 172.884 175.328 -0.086 0.000 1.052 115 H CA -1.489 54.529 56.048 -0.051 0.000 1.311 115 H CB 1.911 31.649 29.762 -0.038 0.000 1.810 115 H HN 0.357 nan 8.280 nan 0.000 0.505 116 P HA -0.123 nan 4.420 nan 0.000 0.217 116 P C -0.044 177.016 177.300 -0.401 0.000 1.148 116 P CA 1.507 64.455 63.100 -0.254 0.000 0.834 116 P CB 0.089 31.579 31.700 -0.350 0.000 0.783 117 Y N -2.564 117.965 120.300 0.382 0.000 2.707 117 Y HA 0.272 4.821 4.550 -0.001 0.000 0.249 117 Y C 0.097 175.978 175.900 -0.032 0.000 1.166 117 Y CA -1.004 57.187 58.100 0.152 0.000 1.184 117 Y CB 0.026 38.578 38.460 0.153 0.000 1.240 117 Y HN -0.165 nan 8.280 nan 0.000 0.547 118 D N 1.572 121.966 120.400 -0.011 0.000 2.359 118 D HA 0.439 5.078 4.640 -0.001 0.000 0.230 118 D C -0.216 176.038 176.300 -0.077 0.000 1.118 118 D CA 0.094 53.991 54.000 -0.172 0.000 0.844 118 D CB 0.718 41.345 40.800 -0.288 0.000 1.059 118 D HN 0.164 nan 8.370 nan 0.000 0.493 119 S N 1.633 117.303 115.700 -0.051 0.000 2.625 119 S HA 0.821 5.291 4.470 -0.001 0.000 0.271 119 S C 0.238 174.832 174.600 -0.011 0.000 1.161 119 S CA -0.862 57.319 58.200 -0.032 0.000 0.820 119 S CB 1.076 64.272 63.200 -0.008 0.000 1.137 119 S HN 0.406 nan 8.310 nan 0.000 0.470 120 G N -0.070 108.723 108.800 -0.011 0.000 2.580 120 G HA2 0.495 4.455 3.960 -0.001 0.000 0.278 120 G HA3 0.495 4.455 3.960 -0.001 0.000 0.278 120 G C -0.870 174.073 174.900 0.071 0.000 1.212 120 G CA -0.319 44.800 45.100 0.032 0.000 0.939 120 G HN 0.847 nan 8.290 nan 0.000 0.513 121 H N 0.745 119.812 119.070 -0.004 0.000 2.658 121 H HA 0.237 4.793 4.556 -0.001 0.000 0.337 121 H C 1.055 176.347 175.328 -0.061 0.000 1.009 121 H CA -0.713 55.307 56.048 -0.046 0.000 1.231 121 H CB 1.831 31.581 29.762 -0.020 0.000 1.508 121 H HN 0.382 nan 8.280 nan 0.000 0.517 122 I N 3.951 124.388 120.570 -0.221 0.000 2.185 122 I HA -0.338 3.831 4.170 -0.001 0.000 0.246 122 I C 1.937 178.116 176.117 0.102 0.000 1.088 122 I CA 1.926 63.159 61.300 -0.112 0.000 1.347 122 I CB -0.085 37.744 38.000 -0.285 0.000 1.041 122 I HN 0.713 nan 8.210 nan 0.000 0.415 123 A N -0.162 122.853 122.820 0.326 0.000 2.066 123 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 123 A C 2.090 179.763 177.584 0.148 0.000 1.157 123 A CA 1.141 53.391 52.037 0.356 0.000 0.670 123 A CB -0.267 18.997 19.000 0.441 0.000 0.804 123 A HN 0.433 nan 8.150 nan 0.000 0.453 124 M N -1.026 118.656 119.600 0.135 0.000 2.357 124 M HA 0.006 4.486 4.480 -0.001 0.000 0.266 124 M C 2.012 178.264 176.300 -0.081 0.000 1.095 124 M CA 1.492 56.775 55.300 -0.027 0.000 1.156 124 M CB -1.898 30.714 32.600 0.019 0.000 1.365 124 M HN 0.312 nan 8.290 nan 0.000 0.447 125 T N 0.581 115.155 114.554 0.033 0.000 2.746 125 T HA -0.167 4.182 4.350 -0.001 0.000 0.267 125 T C 1.700 176.302 174.700 -0.163 0.000 1.039 125 T CA 1.485 63.584 62.100 -0.002 0.000 1.142 125 T CB -0.459 68.473 68.868 0.106 0.000 0.866 125 T HN 0.351 nan 8.240 nan 0.000 0.444 126 Y N 3.051 123.236 120.300 -0.192 0.000 2.070 126 Y HA -0.211 4.338 4.550 -0.001 0.000 0.279 126 Y C 2.712 178.412 175.900 -0.333 0.000 1.134 126 Y CA 1.967 59.920 58.100 -0.245 0.000 1.113 126 Y CB -1.311 37.026 38.460 -0.205 0.000 0.981 126 Y HN 0.299 nan 8.280 nan 0.000 0.487 127 T N -1.951 112.029 114.554 -0.956 0.000 2.881 127 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 127 T C 2.209 176.534 174.700 -0.625 0.000 1.068 127 T CA 1.149 62.604 62.100 -1.075 0.000 1.131 127 T CB -1.377 66.990 68.868 -0.835 0.000 0.871 127 T HN 0.450 nan 8.240 nan 0.000 0.479 128 G N 1.889 110.333 108.800 -0.593 0.000 2.453 128 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.215 128 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.215 128 G C 1.504 175.972 174.900 -0.719 0.000 1.201 128 G CA 0.720 45.380 45.100 -0.733 0.000 0.784 128 G HN 0.506 nan 8.290 nan 0.000 0.545 129 L N 0.605 121.415 121.223 -0.689 0.000 2.042 129 L HA -0.122 4.217 4.340 -0.001 0.000 0.210 129 L C 3.112 179.830 176.870 -0.253 0.000 1.076 129 L CA 1.396 55.991 54.840 -0.410 0.000 0.749 129 L CB -0.514 41.404 42.059 -0.235 0.000 0.893 129 L HN 0.354 nan 8.230 nan 0.000 0.432 130 S N -0.934 114.601 115.700 -0.275 0.000 2.370 130 S HA -0.228 4.241 4.470 -0.001 0.000 0.226 130 S C 2.173 176.721 174.600 -0.086 0.000 1.033 130 S CA 1.631 59.736 58.200 -0.159 0.000 1.011 130 S CB -0.324 62.686 63.200 -0.318 0.000 0.852 130 S HN 0.507 nan 8.310 nan 0.000 0.457 131 C N 0.995 120.211 119.300 -0.139 0.000 2.429 131 C HA 0.071 4.530 4.460 -0.001 0.000 0.277 131 C C 2.528 177.455 174.990 -0.105 0.000 1.262 131 C CA 0.581 59.543 59.018 -0.092 0.000 1.733 131 C CB -1.554 26.122 27.740 -0.106 0.000 2.010 131 C HN 0.589 nan 8.230 nan 0.000 0.483 132 L N 0.381 121.505 121.223 -0.166 0.000 2.012 132 L HA -0.181 4.158 4.340 -0.001 0.000 0.210 132 L C 2.393 179.233 176.870 -0.050 0.000 1.073 132 L CA 1.652 56.414 54.840 -0.129 0.000 0.748 132 L CB -0.551 41.386 42.059 -0.203 0.000 0.891 132 L HN 0.359 nan 8.230 nan 0.000 0.431 133 I N -0.231 120.311 120.570 -0.047 0.000 2.226 133 I HA -0.317 3.852 4.170 -0.001 0.000 0.245 133 I C 2.417 178.521 176.117 -0.023 0.000 1.100 133 I CA 1.467 62.753 61.300 -0.023 0.000 1.374 133 I CB -0.244 37.743 38.000 -0.023 0.000 1.057 133 I HN 0.196 nan 8.210 nan 0.000 0.413 134 I N 0.528 121.080 120.570 -0.029 0.000 2.286 134 I HA -0.278 3.891 4.170 -0.001 0.000 0.248 134 I C 2.159 178.257 176.117 -0.032 0.000 1.115 134 I CA 1.444 62.723 61.300 -0.036 0.000 1.392 134 I CB -0.237 37.724 38.000 -0.064 0.000 1.065 134 I HN 0.223 nan 8.210 nan 0.000 0.418 135 L N 0.301 121.507 121.223 -0.027 0.000 2.610 135 L HA 0.096 4.435 4.340 -0.001 0.000 0.232 135 L C 1.655 178.531 176.870 0.010 0.000 1.149 135 L CA 0.714 55.549 54.840 -0.009 0.000 0.872 135 L CB -0.362 41.697 42.059 0.000 0.000 0.992 135 L HN 0.537 nan 8.230 nan 0.000 0.447 136 G N -0.654 108.151 108.800 0.009 0.000 2.194 136 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.236 136 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.236 136 G C 0.241 175.167 174.900 0.044 0.000 0.987 136 G CA 0.107 45.219 45.100 0.019 0.000 0.635 136 G HN 0.401 nan 8.290 nan 0.000 0.520 137 D N 0.948 121.386 120.400 0.063 0.000 2.378 137 D HA 0.244 4.883 4.640 -0.001 0.000 0.238 137 D C 1.161 177.533 176.300 0.121 0.000 1.180 137 D CA 0.839 54.909 54.000 0.116 0.000 0.895 137 D CB 0.524 41.422 40.800 0.164 0.000 1.192 137 D HN 0.434 nan 8.370 nan 0.000 0.438 138 D N 0.713 121.211 120.400 0.164 0.000 2.363 138 D HA 0.067 4.706 4.640 -0.001 0.000 0.214 138 D C 0.913 177.403 176.300 0.317 0.000 1.093 138 D CA -0.338 53.781 54.000 0.198 0.000 0.837 138 D CB 0.102 41.010 40.800 0.181 0.000 0.948 138 D HN 0.241 nan 8.370 nan 0.000 0.507 139 L N 0.304 121.712 121.223 0.308 0.000 4.696 139 L HA -0.310 4.029 4.340 -0.001 0.000 0.425 139 L C 1.793 178.814 176.870 0.252 0.000 1.115 139 L CA 1.072 56.119 54.840 0.344 0.000 0.996 139 L CB -2.862 39.441 42.059 0.406 0.000 2.077 139 L HN 0.378 nan 8.230 nan 0.000 0.792 140 S N -1.234 114.579 115.700 0.188 0.000 2.399 140 S HA -0.137 4.333 4.470 -0.001 0.000 0.231 140 S C 1.724 176.318 174.600 -0.011 0.000 1.022 140 S CA 1.304 59.541 58.200 0.061 0.000 0.983 140 S CB -0.239 62.988 63.200 0.045 0.000 0.803 140 S HN 0.644 nan 8.310 nan 0.000 0.480 141 R N 0.699 121.170 120.500 -0.049 0.000 2.313 141 R HA 0.279 4.618 4.340 -0.001 0.000 0.199 141 R C -0.429 175.872 176.300 0.002 0.000 0.958 141 R CA -0.019 55.941 56.100 -0.235 0.000 1.047 141 R CB -0.004 29.771 30.300 -0.875 0.000 0.955 141 R HN 0.264 nan 8.270 nan 0.000 0.481 142 V N 1.973 122.010 119.914 0.204 0.000 2.461 142 V HA -0.009 4.111 4.120 -0.001 0.000 0.275 142 V C 0.255 176.381 176.094 0.053 0.000 1.047 142 V CA -0.476 61.970 62.300 0.242 0.000 0.955 142 V CB 1.313 33.304 31.823 0.279 0.000 0.988 142 V HN 0.097 nan 8.190 nan 0.000 0.471 143 D N 5.045 125.451 120.400 0.009 0.000 2.508 143 D HA 0.096 4.735 4.640 -0.001 0.000 0.224 143 D C 1.254 177.530 176.300 -0.041 0.000 1.171 143 D CA -0.063 53.908 54.000 -0.047 0.000 1.006 143 D CB 0.507 41.264 40.800 -0.072 0.000 1.073 143 D HN 0.525 nan 8.370 nan 0.000 0.513 144 K N 1.631 121.991 120.400 -0.067 0.000 2.044 144 K HA -0.183 4.136 4.320 -0.001 0.000 0.210 144 K C 1.487 178.043 176.600 -0.074 0.000 1.049 144 K CA 0.957 57.195 56.287 -0.082 0.000 0.927 144 K CB 0.240 32.636 32.500 -0.174 0.000 0.713 144 K HN 0.348 nan 8.250 nan 0.000 0.443 145 E N 0.581 120.731 120.200 -0.083 0.000 2.110 145 E HA -0.151 4.198 4.350 -0.001 0.000 0.193 145 E C 2.081 178.650 176.600 -0.052 0.000 0.988 145 E CA 1.160 57.520 56.400 -0.067 0.000 0.804 145 E CB -0.214 29.445 29.700 -0.068 0.000 0.745 145 E HN 0.349 nan 8.360 nan 0.000 0.458 146 A N 0.888 123.676 122.820 -0.054 0.000 1.873 146 A HA -0.181 4.139 4.320 -0.001 0.000 0.215 146 A C 2.652 180.214 177.584 -0.038 0.000 1.186 146 A CA 1.435 53.442 52.037 -0.051 0.000 0.616 146 A CB -0.953 18.007 19.000 -0.066 0.000 0.823 146 A HN 0.346 nan 8.150 nan 0.000 0.442 147 C N -0.665 118.621 119.300 -0.024 0.000 2.413 147 C HA -0.079 4.381 4.460 -0.001 0.000 0.276 147 C C 2.648 177.632 174.990 -0.010 0.000 1.248 147 C CA 1.068 60.086 59.018 0.001 0.000 1.742 147 C CB -1.555 26.212 27.740 0.045 0.000 2.017 147 C HN 0.619 nan 8.230 nan 0.000 0.481 148 L N 0.925 122.133 121.223 -0.025 0.000 2.093 148 L HA -0.130 4.210 4.340 -0.001 0.000 0.208 148 L C 2.854 179.721 176.870 -0.006 0.000 1.085 148 L CA 1.492 56.317 54.840 -0.025 0.000 0.755 148 L CB -0.718 41.317 42.059 -0.040 0.000 0.904 148 L HN 0.341 nan 8.230 nan 0.000 0.435 149 A N 0.286 123.098 122.820 -0.014 0.000 1.898 149 A HA -0.083 4.236 4.320 -0.001 0.000 0.216 149 A C 2.410 179.992 177.584 -0.003 0.000 1.181 149 A CA 1.570 53.601 52.037 -0.010 0.000 0.620 149 A CB -1.147 17.840 19.000 -0.022 0.000 0.819 149 A HN 0.422 nan 8.150 nan 0.000 0.442 150 G N -0.353 108.442 108.800 -0.008 0.000 2.418 150 G HA2 -0.176 3.783 3.960 -0.001 0.000 0.217 150 G HA3 -0.176 3.783 3.960 -0.001 0.000 0.217 150 G C 1.585 176.496 174.900 0.019 0.000 1.158 150 G CA 0.930 46.026 45.100 -0.005 0.000 0.771 150 G HN 0.406 nan 8.290 nan 0.000 0.545 151 L N -0.187 121.055 121.223 0.031 0.000 1.994 151 L HA -0.067 4.272 4.340 -0.001 0.000 0.208 151 L C 3.239 180.216 176.870 0.178 0.000 1.071 151 L CA 1.241 56.130 54.840 0.082 0.000 0.745 151 L CB -0.273 41.806 42.059 0.032 0.000 0.892 151 L HN 0.202 nan 8.230 nan 0.000 0.431 152 R N -0.517 120.052 120.500 0.114 0.000 2.103 152 R HA -0.218 4.121 4.340 -0.001 0.000 0.242 152 R C 2.191 178.511 176.300 0.033 0.000 1.142 152 R CA 1.517 57.672 56.100 0.091 0.000 0.960 152 R CB -0.511 29.815 30.300 0.044 0.000 0.858 152 R HN 0.447 nan 8.270 nan 0.000 0.439 153 A N 0.821 123.652 122.820 0.020 0.000 2.070 153 A HA -0.096 4.223 4.320 -0.001 0.000 0.220 153 A C 2.037 179.607 177.584 -0.024 0.000 1.159 153 A CA 1.063 53.093 52.037 -0.012 0.000 0.656 153 A CB -0.341 18.651 19.000 -0.013 0.000 0.800 153 A HN 0.207 nan 8.150 nan 0.000 0.453 154 L N -0.947 120.289 121.223 0.023 0.000 2.418 154 L HA 0.008 4.347 4.340 -0.001 0.000 0.218 154 L C 1.459 178.253 176.870 -0.127 0.000 1.125 154 L CA 0.096 54.953 54.840 0.028 0.000 0.835 154 L CB -0.265 41.890 42.059 0.160 0.000 0.953 154 L HN 0.517 nan 8.230 nan 0.000 0.454 155 Q N 1.351 120.927 119.800 -0.374 0.000 2.314 155 Q HA 0.310 4.649 4.340 -0.001 0.000 0.258 155 Q C -0.573 175.162 176.000 -0.441 0.000 0.954 155 Q CA -0.108 55.162 55.803 -0.887 0.000 0.890 155 Q CB 0.912 29.012 28.738 -1.064 0.000 1.210 155 Q HN 0.233 nan 8.270 nan 0.000 0.410 156 L N 2.486 123.465 121.223 -0.406 0.000 2.448 156 L HA 0.313 4.652 4.340 -0.001 0.000 0.258 156 L C 1.803 178.567 176.870 -0.178 0.000 1.104 156 L CA 0.052 54.761 54.840 -0.219 0.000 0.800 156 L CB 0.472 42.436 42.059 -0.159 0.000 1.241 156 L HN 0.909 nan 8.230 nan 0.000 0.472 157 E N 0.775 120.915 120.200 -0.100 0.000 2.118 157 E HA -0.260 4.090 4.350 -0.001 0.000 0.195 157 E C 1.283 177.857 176.600 -0.042 0.000 0.992 157 E CA 1.682 58.044 56.400 -0.063 0.000 0.804 157 E CB -0.842 28.837 29.700 -0.034 0.000 0.741 157 E HN 0.876 nan 8.360 nan 0.000 0.458 158 D N -1.903 118.483 120.400 -0.023 0.000 2.363 158 D HA 0.224 4.863 4.640 -0.001 0.000 0.226 158 D C 1.504 177.844 176.300 0.067 0.000 1.020 158 D CA 1.196 55.230 54.000 0.055 0.000 0.892 158 D CB -0.051 40.833 40.800 0.140 0.000 0.900 158 D HN 0.874 nan 8.370 nan 0.000 0.531 159 G N -0.137 108.615 108.800 -0.080 0.000 2.258 159 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.233 159 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.233 159 G C 0.557 175.285 174.900 -0.286 0.000 1.006 159 G CA 0.441 45.477 45.100 -0.106 0.000 0.620 159 G HN 0.828 nan 8.290 nan 0.000 0.511 160 S N -0.122 115.256 115.700 -0.536 0.000 2.641 160 S HA 0.804 5.273 4.470 -0.001 0.000 0.261 160 S C -0.151 174.215 174.600 -0.390 0.000 1.257 160 S CA -0.247 57.562 58.200 -0.652 0.000 0.983 160 S CB 1.207 63.675 63.200 -1.219 0.000 0.990 160 S HN 0.572 nan 8.310 nan 0.000 0.572 161 F N -1.334 118.531 119.950 -0.142 0.000 2.593 161 F HA 0.596 5.122 4.527 -0.001 0.000 0.320 161 F C 0.352 176.209 175.800 0.094 0.000 1.060 161 F CA -1.043 56.948 58.000 -0.014 0.000 0.940 161 F CB 1.473 40.489 39.000 0.026 0.000 1.268 161 F HN 0.672 nan 8.300 nan 0.000 0.475 162 C N 0.439 119.841 119.300 0.170 0.000 2.354 162 C HA 0.703 5.163 4.460 -0.001 0.000 0.381 162 C C 1.454 176.259 174.990 -0.308 0.000 1.240 162 C CA -0.034 59.010 59.018 0.042 0.000 2.089 162 C CB 1.363 29.092 27.740 -0.019 0.000 2.234 162 C HN 0.970 nan 8.230 nan 0.000 0.544 163 A N 0.294 122.709 122.820 -0.674 0.000 1.997 163 A HA 0.400 4.720 4.320 -0.001 0.000 0.212 163 A C 0.554 177.728 177.584 -0.683 0.000 1.178 163 A CA 1.089 52.442 52.037 -1.140 0.000 0.698 163 A CB -0.136 17.891 19.000 -1.622 0.000 0.842 163 A HN 1.278 nan 8.150 nan 0.000 0.458 164 V N -4.856 114.838 119.914 -0.367 0.000 2.925 164 V HA 0.503 4.623 4.120 -0.001 0.000 0.311 164 V C -2.382 173.659 176.094 -0.089 0.000 1.104 164 V CA -1.599 60.591 62.300 -0.183 0.000 0.954 164 V CB 1.831 33.601 31.823 -0.089 0.000 1.022 164 V HN 0.058 nan 8.190 nan 0.000 0.427 165 P HA -0.119 nan 4.420 nan 0.000 0.219 165 P C 0.909 178.203 177.300 -0.009 0.000 1.146 165 P CA 1.416 64.498 63.100 -0.029 0.000 0.808 165 P CB 0.424 32.109 31.700 -0.025 0.000 0.779 166 E N -0.237 119.971 120.200 0.013 0.000 2.418 166 E HA 0.237 4.586 4.350 -0.001 0.000 0.197 166 E C 1.082 177.703 176.600 0.035 0.000 1.026 166 E CA 0.835 57.260 56.400 0.042 0.000 0.862 166 E CB -0.580 29.175 29.700 0.093 0.000 0.799 166 E HN 0.362 nan 8.360 nan 0.000 0.518 167 G N -0.359 108.448 108.800 0.013 0.000 2.742 167 G HA2 0.230 4.190 3.960 -0.001 0.000 0.686 167 G HA3 0.230 4.190 3.960 -0.001 0.000 0.686 167 G C -0.316 174.599 174.900 0.025 0.000 1.220 167 G CA -0.467 44.642 45.100 0.016 0.000 0.783 167 G HN 0.576 nan 8.290 nan 0.000 0.646 168 S N -0.191 115.531 115.700 0.035 0.000 2.683 168 S HA 0.765 5.235 4.470 -0.001 0.000 0.269 168 S C -0.385 174.282 174.600 0.111 0.000 1.165 168 S CA 0.070 58.314 58.200 0.072 0.000 0.840 168 S CB 1.516 64.746 63.200 0.051 0.000 1.169 168 S HN 2.003 nan 8.310 nan 0.000 0.490 169 E N 1.320 121.620 120.200 0.168 0.000 2.392 169 E HA 0.297 4.646 4.350 -0.001 0.000 0.256 169 E C -0.844 175.903 176.600 0.244 0.000 1.145 169 E CA -0.418 56.081 56.400 0.165 0.000 0.929 169 E CB 0.089 29.876 29.700 0.144 0.000 0.998 169 E HN 0.754 nan 8.360 nan 0.000 0.442 170 N N 0.643 119.442 118.700 0.164 0.000 2.295 170 N HA 0.387 5.127 4.740 -0.001 0.000 0.293 170 N C -1.398 174.152 175.510 0.067 0.000 1.040 170 N CA -0.541 52.614 53.050 0.175 0.000 0.840 170 N CB 2.090 40.625 38.487 0.081 0.000 1.468 170 N HN 0.624 nan 8.380 nan 0.000 0.478 171 D N -0.155 120.244 120.400 -0.001 0.000 2.792 171 D HA 0.124 4.763 4.640 -0.001 0.000 0.335 171 D C 0.642 176.933 176.300 -0.015 0.000 1.353 171 D CA -0.665 53.336 54.000 0.002 0.000 0.839 171 D CB 0.466 41.230 40.800 -0.059 0.000 1.396 171 D HN 0.207 nan 8.370 nan 0.000 0.479 172 M N 0.102 119.772 119.600 0.117 0.000 2.144 172 M HA 0.011 4.490 4.480 -0.001 0.000 0.260 172 M C 1.841 178.155 176.300 0.023 0.000 1.067 172 M CA 1.831 57.212 55.300 0.136 0.000 1.095 172 M CB -0.396 32.272 32.600 0.114 0.000 1.365 172 M HN 0.467 nan 8.290 nan 0.000 0.406 173 R N -1.292 119.117 120.500 -0.152 0.000 2.096 173 R HA -0.185 4.155 4.340 -0.001 0.000 0.240 173 R C 2.080 178.396 176.300 0.026 0.000 1.139 173 R CA 2.130 58.133 56.100 -0.161 0.000 0.952 173 R CB -0.747 29.279 30.300 -0.456 0.000 0.854 173 R HN 0.438 nan 8.270 nan 0.000 0.436 174 F N -0.422 119.579 119.950 0.085 0.000 2.456 174 F HA -0.083 4.443 4.527 -0.001 0.000 0.298 174 F C 2.273 178.016 175.800 -0.094 0.000 1.104 174 F CA -0.125 57.887 58.000 0.021 0.000 1.435 174 F CB -0.009 39.025 39.000 0.056 0.000 1.078 174 F HN -0.167 nan 8.300 nan 0.000 0.546 175 V N -0.286 119.720 119.914 0.153 0.000 2.358 175 V HA -0.331 3.789 4.120 -0.001 0.000 0.246 175 V C 2.047 178.134 176.094 -0.011 0.000 1.047 175 V CA 1.843 64.189 62.300 0.078 0.000 1.035 175 V CB -0.742 31.203 31.823 0.203 0.000 0.658 175 V HN 0.398 nan 8.190 nan 0.000 0.452 176 Y N 0.152 120.421 120.300 -0.053 0.000 2.200 176 Y HA -0.251 4.298 4.550 -0.001 0.000 0.290 176 Y C 2.529 178.297 175.900 -0.220 0.000 1.137 176 Y CA 1.638 59.680 58.100 -0.097 0.000 1.163 176 Y CB -0.696 37.743 38.460 -0.034 0.000 0.988 176 Y HN 0.239 nan 8.280 nan 0.000 0.518 177 C N 0.370 119.504 119.300 -0.277 0.000 2.429 177 C HA -0.135 4.325 4.460 -0.001 0.000 0.277 177 C C 3.078 177.792 174.990 -0.459 0.000 1.262 177 C CA 1.245 59.998 59.018 -0.442 0.000 1.733 177 C CB -1.747 25.966 27.740 -0.045 0.000 2.010 177 C HN 0.741 nan 8.230 nan 0.000 0.483 178 A N 0.411 122.935 122.820 -0.493 0.000 1.883 178 A HA -0.177 4.142 4.320 -0.001 0.000 0.217 178 A C 2.264 179.586 177.584 -0.437 0.000 1.186 178 A CA 2.402 54.065 52.037 -0.624 0.000 0.624 178 A CB -0.886 17.291 19.000 -1.373 0.000 0.822 178 A HN 0.562 nan 8.150 nan 0.000 0.444 179 S N -0.901 114.603 115.700 -0.327 0.000 2.370 179 S HA -0.215 4.254 4.470 -0.001 0.000 0.226 179 S C 1.956 176.370 174.600 -0.311 0.000 1.033 179 S CA 1.477 59.595 58.200 -0.138 0.000 1.011 179 S CB -0.746 62.486 63.200 0.052 0.000 0.852 179 S HN 0.716 nan 8.310 nan 0.000 0.457 180 C N 1.242 120.245 119.300 -0.494 0.000 2.429 180 C HA 0.019 4.479 4.460 -0.001 0.000 0.277 180 C C 2.451 177.308 174.990 -0.220 0.000 1.262 180 C CA 0.239 59.005 59.018 -0.421 0.000 1.733 180 C CB -1.359 25.912 27.740 -0.781 0.000 2.010 180 C HN 0.547 nan 8.230 nan 0.000 0.483 181 I N 0.092 120.504 120.570 -0.264 0.000 2.142 181 I HA -0.255 3.914 4.170 -0.001 0.000 0.240 181 I C 2.595 178.551 176.117 -0.269 0.000 1.078 181 I CA 1.542 62.733 61.300 -0.182 0.000 1.343 181 I CB -0.556 37.339 38.000 -0.174 0.000 1.046 181 I HN 0.365 nan 8.210 nan 0.000 0.405 182 C N -0.267 118.739 119.300 -0.490 0.000 2.413 182 C HA -0.235 4.224 4.460 -0.001 0.000 0.277 182 C C 2.794 177.252 174.990 -0.886 0.000 1.265 182 C CA 0.772 59.295 59.018 -0.825 0.000 1.752 182 C CB -1.065 25.832 27.740 -1.404 0.000 1.998 182 C HN 0.509 nan 8.230 nan 0.000 0.489 183 Y N 0.980 120.810 120.300 -0.783 0.000 2.163 183 Y HA -0.177 4.372 4.550 -0.001 0.000 0.288 183 Y C 2.509 178.382 175.900 -0.045 0.000 1.136 183 Y CA 1.769 59.693 58.100 -0.292 0.000 1.147 183 Y CB -0.375 38.061 38.460 -0.041 0.000 0.987 183 Y HN 0.228 nan 8.280 nan 0.000 0.509 184 M N -0.571 119.112 119.600 0.138 0.000 2.159 184 M HA -0.193 4.287 4.480 -0.001 0.000 0.263 184 M C 1.622 178.080 176.300 0.263 0.000 1.063 184 M CA 1.449 56.876 55.300 0.211 0.000 1.110 184 M CB -0.265 32.421 32.600 0.143 0.000 1.374 184 M HN 0.260 nan 8.290 nan 0.000 0.411 185 L N -0.034 121.239 121.223 0.085 0.000 2.612 185 L HA 0.045 4.384 4.340 -0.001 0.000 0.230 185 L C 0.457 177.349 176.870 0.036 0.000 1.140 185 L CA -0.250 54.673 54.840 0.138 0.000 0.896 185 L CB -0.781 41.263 42.059 -0.025 0.000 1.065 185 L HN 0.410 nan 8.230 nan 0.000 0.447 186 N N 2.175 120.748 118.700 -0.211 0.000 2.707 186 N HA -0.271 4.468 4.740 -0.001 0.000 0.253 186 N C -0.503 174.884 175.510 -0.205 0.000 0.998 186 N CA 0.470 53.271 53.050 -0.416 0.000 0.751 186 N CB -0.908 37.072 38.487 -0.844 0.000 0.920 186 N HN 0.458 nan 8.380 nan 0.000 0.539 187 N N -0.116 118.419 118.700 -0.274 0.000 2.616 187 N HA 0.165 4.904 4.740 -0.001 0.000 0.281 187 N C -0.719 174.637 175.510 -0.256 0.000 1.145 187 N CA -0.514 52.447 53.050 -0.148 0.000 0.919 187 N CB 0.064 38.486 38.487 -0.109 0.000 1.509 187 N HN 0.256 nan 8.380 nan 0.000 0.537 188 W N 1.906 123.203 121.300 -0.005 0.000 3.400 188 W HA 0.150 4.810 4.660 -0.001 0.000 0.347 188 W C 1.839 178.371 176.519 0.022 0.000 1.218 188 W CA -0.127 57.228 57.345 0.015 0.000 1.837 188 W CB 0.111 29.585 29.460 0.023 0.000 1.067 188 W HN 0.640 nan 8.180 nan 0.000 0.701 189 S N -1.291 114.483 115.700 0.124 0.000 2.603 189 S HA 0.001 4.471 4.470 -0.001 0.000 0.229 189 S C 1.927 176.572 174.600 0.075 0.000 0.972 189 S CA 0.825 59.080 58.200 0.092 0.000 0.935 189 S CB -0.409 62.818 63.200 0.044 0.000 0.769 189 S HN 0.266 nan 8.310 nan 0.000 0.536 190 G N 1.341 110.173 108.800 0.053 0.000 2.679 190 G HA2 0.326 4.286 3.960 -0.001 0.000 0.212 190 G HA3 0.326 4.286 3.960 -0.001 0.000 0.212 190 G C 0.348 175.345 174.900 0.160 0.000 1.137 190 G CA 0.506 45.637 45.100 0.051 0.000 0.787 190 G HN 0.745 nan 8.290 nan 0.000 0.534 191 M N -2.210 117.520 119.600 0.217 0.000 2.644 191 M HA 0.481 4.960 4.480 -0.001 0.000 0.273 191 M C -2.188 174.245 176.300 0.223 0.000 1.253 191 M CA -1.045 54.443 55.300 0.313 0.000 0.852 191 M CB 2.148 35.045 32.600 0.496 0.000 1.708 191 M HN -0.171 nan 8.290 nan 0.000 0.471 192 D N 2.199 122.695 120.400 0.161 0.000 2.468 192 D HA 0.252 4.892 4.640 -0.001 0.000 0.218 192 D C 0.637 177.009 176.300 0.120 0.000 1.155 192 D CA -0.179 53.879 54.000 0.097 0.000 0.924 192 D CB 0.916 41.735 40.800 0.031 0.000 1.029 192 D HN 0.854 nan 8.370 nan 0.000 0.515 193 M N 2.913 122.594 119.600 0.134 0.000 2.106 193 M HA -0.272 4.207 4.480 -0.001 0.000 0.259 193 M C 2.052 178.381 176.300 0.047 0.000 1.068 193 M CA 1.617 56.978 55.300 0.102 0.000 1.100 193 M CB 0.137 32.752 32.600 0.024 0.000 1.351 193 M HN 0.217 nan 8.290 nan 0.000 0.404 194 K N 0.384 120.798 120.400 0.024 0.000 2.063 194 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 194 K C 1.733 178.345 176.600 0.019 0.000 1.048 194 K CA 2.035 58.325 56.287 0.004 0.000 0.928 194 K CB -0.410 32.089 32.500 -0.002 0.000 0.713 194 K HN 0.619 nan 8.250 nan 0.000 0.442 195 K N -0.648 119.772 120.400 0.033 0.000 2.103 195 K HA 0.132 4.452 4.320 -0.001 0.000 0.204 195 K C 2.412 179.063 176.600 0.085 0.000 1.052 195 K CA 0.966 57.277 56.287 0.039 0.000 0.945 195 K CB -0.282 32.221 32.500 0.006 0.000 0.722 195 K HN 0.364 nan 8.250 nan 0.000 0.443 196 A N 1.511 124.400 122.820 0.115 0.000 1.902 196 A HA -0.144 4.175 4.320 -0.001 0.000 0.217 196 A C 2.075 179.758 177.584 0.165 0.000 1.181 196 A CA 1.242 53.394 52.037 0.190 0.000 0.623 196 A CB -0.563 18.597 19.000 0.266 0.000 0.818 196 A HN 0.163 nan 8.150 nan 0.000 0.443 197 I N -0.611 120.006 120.570 0.079 0.000 2.226 197 I HA -0.227 3.943 4.170 -0.001 0.000 0.245 197 I C 2.848 178.963 176.117 -0.004 0.000 1.100 197 I CA 1.523 62.825 61.300 0.003 0.000 1.374 197 I CB -0.222 37.743 38.000 -0.057 0.000 1.057 197 I HN 0.437 nan 8.210 nan 0.000 0.413 198 S N 0.084 115.800 115.700 0.027 0.000 2.368 198 S HA -0.269 4.200 4.470 -0.001 0.000 0.225 198 S C 2.173 176.804 174.600 0.052 0.000 1.030 198 S CA 1.337 59.549 58.200 0.020 0.000 0.999 198 S CB -0.430 62.789 63.200 0.032 0.000 0.844 198 S HN 0.493 nan 8.310 nan 0.000 0.459 199 Y N 1.790 122.092 120.300 0.003 0.000 2.181 199 Y HA -0.047 4.503 4.550 -0.001 0.000 0.288 199 Y C 1.929 177.842 175.900 0.022 0.000 1.146 199 Y CA 1.816 59.927 58.100 0.018 0.000 1.164 199 Y CB -0.382 38.103 38.460 0.042 0.000 0.982 199 Y HN 0.298 nan 8.280 nan 0.000 0.515 200 I N -0.205 120.439 120.570 0.123 0.000 2.226 200 I HA -0.342 3.828 4.170 -0.001 0.000 0.245 200 I C 2.557 178.676 176.117 0.004 0.000 1.100 200 I CA 1.512 62.848 61.300 0.060 0.000 1.374 200 I CB -0.449 37.604 38.000 0.088 0.000 1.057 200 I HN 0.167 nan 8.210 nan 0.000 0.413 201 R N 0.568 121.044 120.500 -0.040 0.000 2.081 201 R HA -0.111 4.229 4.340 -0.001 0.000 0.235 201 R C 2.371 178.666 176.300 -0.009 0.000 1.131 201 R CA 1.241 57.336 56.100 -0.008 0.000 0.960 201 R CB -0.269 29.977 30.300 -0.090 0.000 0.856 201 R HN 0.339 nan 8.270 nan 0.000 0.436 202 R N 0.356 120.802 120.500 -0.089 0.000 2.285 202 R HA -0.055 4.284 4.340 -0.001 0.000 0.213 202 R C 2.108 178.299 176.300 -0.181 0.000 1.068 202 R CA 1.344 57.370 56.100 -0.123 0.000 1.004 202 R CB -0.046 30.168 30.300 -0.144 0.000 0.873 202 R HN 0.242 nan 8.270 nan 0.000 0.467 203 S N -0.155 115.409 115.700 -0.227 0.000 2.558 203 S HA -0.009 4.461 4.470 -0.001 0.000 0.217 203 S C 0.908 175.411 174.600 -0.163 0.000 0.975 203 S CA -0.265 57.792 58.200 -0.237 0.000 0.912 203 S CB -0.025 63.009 63.200 -0.276 0.000 0.776 203 S HN 0.183 nan 8.310 nan 0.000 0.526 204 M N 3.166 122.702 119.600 -0.106 0.000 2.246 204 M HA 0.236 4.716 4.480 -0.001 0.000 0.350 204 M C 0.330 176.538 176.300 -0.153 0.000 1.406 204 M CA 0.033 55.249 55.300 -0.139 0.000 1.089 204 M CB 0.736 33.299 32.600 -0.062 0.000 1.782 204 M HN 0.321 nan 8.290 nan 0.000 0.457 205 S N 3.628 119.180 115.700 -0.247 0.000 2.681 205 S HA 0.220 4.689 4.470 -0.001 0.000 0.270 205 S C 0.730 175.197 174.600 -0.222 0.000 1.209 205 S CA -0.438 57.616 58.200 -0.243 0.000 0.988 205 S CB 0.509 63.465 63.200 -0.408 0.000 1.006 205 S HN 0.759 nan 8.310 nan 0.000 0.558 206 Y N 0.693 120.954 120.300 -0.064 0.000 2.421 206 Y HA 0.062 4.612 4.550 -0.001 0.000 0.292 206 Y C 1.484 177.372 175.900 -0.020 0.000 1.136 206 Y CA 1.272 59.351 58.100 -0.035 0.000 1.255 206 Y CB -0.767 37.683 38.460 -0.016 0.000 0.991 206 Y HN 0.642 nan 8.280 nan 0.000 0.552 207 D N -0.987 118.956 120.400 -0.761 0.000 2.328 207 D HA -0.056 4.584 4.640 -0.001 0.000 0.226 207 D C 0.221 176.413 176.300 -0.179 0.000 1.066 207 D CA 0.492 54.280 54.000 -0.352 0.000 0.861 207 D CB -0.644 39.947 40.800 -0.348 0.000 0.912 207 D HN 0.464 nan 8.370 nan 0.000 0.521 208 N N -1.143 117.384 118.700 -0.289 0.000 2.965 208 N HA -0.103 4.637 4.740 -0.001 0.000 0.232 208 N C 0.737 175.931 175.510 -0.525 0.000 0.913 208 N CA 1.223 54.102 53.050 -0.285 0.000 0.981 208 N CB -1.589 36.835 38.487 -0.105 0.000 1.077 208 N HN 0.489 nan 8.380 nan 0.000 0.589 209 G N 0.052 108.226 108.800 -1.043 0.000 2.557 209 G HA2 0.587 4.547 3.960 -0.001 0.000 0.292 209 G HA3 0.587 4.547 3.960 -0.001 0.000 0.292 209 G C -0.285 174.087 174.900 -0.879 0.000 1.237 209 G CA -0.342 43.808 45.100 -1.585 0.000 0.978 209 G HN 0.033 nan 8.290 nan 0.000 0.498 210 L N 0.291 121.080 121.223 -0.723 0.000 2.317 210 L HA 0.686 5.025 4.340 -0.001 0.000 0.281 210 L C 0.771 177.455 176.870 -0.309 0.000 1.024 210 L CA -0.557 54.053 54.840 -0.385 0.000 0.810 210 L CB 1.201 43.123 42.059 -0.228 0.000 1.240 210 L HN 0.711 nan 8.230 nan 0.000 0.427 211 A N 2.152 124.840 122.820 -0.220 0.000 2.263 211 A HA 0.503 4.823 4.320 -0.001 0.000 0.318 211 A C 0.767 178.293 177.584 -0.097 0.000 1.111 211 A CA -0.335 51.617 52.037 -0.142 0.000 0.901 211 A CB 0.598 19.521 19.000 -0.127 0.000 1.280 211 A HN 0.697 nan 8.150 nan 0.000 0.503 212 Q N -0.633 119.124 119.800 -0.072 0.000 2.291 212 Q HA 0.096 4.435 4.340 -0.001 0.000 0.205 212 Q C 0.740 176.762 176.000 0.038 0.000 0.970 212 Q CA 1.350 57.133 55.803 -0.033 0.000 0.876 212 Q CB -0.021 28.678 28.738 -0.065 0.000 0.935 212 Q HN 0.911 nan 8.270 nan 0.000 0.455 213 G N -1.383 107.388 108.800 -0.049 0.000 2.523 213 G HA2 0.502 4.462 3.960 -0.001 0.000 0.291 213 G HA3 0.502 4.462 3.960 -0.001 0.000 0.291 213 G C -1.551 173.249 174.900 -0.167 0.000 1.450 213 G CA -0.408 44.617 45.100 -0.126 0.000 0.790 213 G HN 0.131 nan 8.290 nan 0.000 0.496 214 A N -0.748 121.942 122.820 -0.217 0.000 2.567 214 A HA 0.510 4.829 4.320 -0.001 0.000 0.240 214 A C 1.794 179.342 177.584 -0.060 0.000 1.053 214 A CA 1.857 53.812 52.037 -0.137 0.000 0.755 214 A CB -0.408 18.522 19.000 -0.116 0.000 0.978 214 A HN 2.858 nan 8.150 nan 0.000 0.507 215 G N 0.906 109.682 108.800 -0.040 0.000 2.267 215 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.257 215 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.257 215 G C 0.173 175.080 174.900 0.011 0.000 0.998 215 G CA 0.438 45.539 45.100 0.001 0.000 0.620 215 G HN 0.769 nan 8.290 nan 0.000 0.529 216 L N 1.145 122.359 121.223 -0.015 0.000 2.466 216 L HA 0.484 4.823 4.340 -0.001 0.000 0.257 216 L C 1.058 177.919 176.870 -0.015 0.000 1.189 216 L CA -0.691 54.144 54.840 -0.007 0.000 0.813 216 L CB 0.666 42.712 42.059 -0.020 0.000 1.118 216 L HN 0.443 nan 8.230 nan 0.000 0.471 217 E N 0.388 120.592 120.200 0.008 0.000 2.417 217 E HA 0.076 4.425 4.350 -0.001 0.000 0.261 217 E C -0.287 176.296 176.600 -0.028 0.000 1.000 217 E CA -0.360 56.047 56.400 0.010 0.000 0.919 217 E CB 0.633 30.366 29.700 0.054 0.000 0.955 217 E HN 0.634 nan 8.360 nan 0.000 0.455 218 S N 4.551 120.178 115.700 -0.122 0.000 2.560 218 S HA 0.028 4.497 4.470 -0.001 0.000 0.284 218 S C -0.186 174.400 174.600 -0.024 0.000 1.327 218 S CA -0.415 57.629 58.200 -0.260 0.000 1.055 218 S CB 0.879 63.675 63.200 -0.674 0.000 0.868 218 S HN 0.651 nan 8.310 nan 0.000 0.506 219 H N 0.634 119.603 119.070 -0.169 0.000 2.930 219 H HA 0.373 4.928 4.556 -0.001 0.000 0.371 219 H C 1.118 176.517 175.328 0.118 0.000 1.169 219 H CA -0.020 56.054 56.048 0.044 0.000 1.157 219 H CB 1.635 31.379 29.762 -0.030 0.000 1.789 219 H HN 0.725 nan 8.280 nan 0.000 0.547 220 G N 1.698 110.491 108.800 -0.011 0.000 2.450 220 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 220 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 220 G C 1.439 176.504 174.900 0.276 0.000 1.130 220 G CA 0.816 46.041 45.100 0.208 0.000 0.760 220 G HN 0.651 nan 8.290 nan 0.000 0.557 221 G N 0.941 109.971 108.800 0.383 0.000 2.404 221 G HA2 -0.146 3.813 3.960 -0.001 0.000 0.215 221 G HA3 -0.146 3.813 3.960 -0.001 0.000 0.215 221 G C 2.213 177.091 174.900 -0.036 0.000 1.174 221 G CA 1.760 46.811 45.100 -0.083 0.000 0.780 221 G HN 0.631 nan 8.290 nan 0.000 0.537 222 S N -0.036 115.693 115.700 0.048 0.000 2.406 222 S HA -0.064 4.405 4.470 -0.001 0.000 0.228 222 S C 2.211 176.805 174.600 -0.011 0.000 1.020 222 S CA 1.747 59.934 58.200 -0.022 0.000 0.965 222 S CB -0.556 62.614 63.200 -0.050 0.000 0.798 222 S HN 0.242 nan 8.310 nan 0.000 0.488 223 T N 2.019 116.575 114.554 0.003 0.000 2.777 223 T HA 0.025 4.374 4.350 -0.001 0.000 0.266 223 T C 1.261 175.979 174.700 0.031 0.000 1.040 223 T CA 1.365 63.443 62.100 -0.037 0.000 1.141 223 T CB -0.516 68.318 68.868 -0.056 0.000 0.868 223 T HN 0.506 nan 8.240 nan 0.000 0.444 224 F N 1.429 121.381 119.950 0.003 0.000 2.102 224 F HA -0.135 4.392 4.527 -0.001 0.000 0.298 224 F C 2.401 178.162 175.800 -0.064 0.000 1.105 224 F CA 0.663 58.661 58.000 -0.004 0.000 1.239 224 F CB -0.852 38.205 39.000 0.096 0.000 0.991 224 F HN 0.140 nan 8.300 nan 0.000 0.474 225 C N 1.028 120.212 119.300 -0.194 0.000 2.413 225 C HA -0.104 4.355 4.460 -0.001 0.000 0.276 225 C C 3.092 178.001 174.990 -0.136 0.000 1.248 225 C CA 1.293 60.144 59.018 -0.279 0.000 1.742 225 C CB -1.961 25.755 27.740 -0.040 0.000 2.017 225 C HN 0.749 nan 8.230 nan 0.000 0.481 226 G N 0.555 109.318 108.800 -0.062 0.000 2.414 226 G HA2 -0.100 3.860 3.960 -0.001 0.000 0.215 226 G HA3 -0.100 3.860 3.960 -0.001 0.000 0.215 226 G C 1.387 176.291 174.900 0.008 0.000 1.188 226 G CA 0.703 45.816 45.100 0.022 0.000 0.783 226 G HN 0.353 nan 8.290 nan 0.000 0.537 227 I N 2.065 122.609 120.570 -0.044 0.000 2.179 227 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 227 I C 3.283 179.347 176.117 -0.089 0.000 1.088 227 I CA 1.295 62.583 61.300 -0.020 0.000 1.357 227 I CB -1.376 36.605 38.000 -0.031 0.000 1.051 227 I HN 0.260 nan 8.210 nan 0.000 0.409 228 A N 0.307 122.947 122.820 -0.300 0.000 1.933 228 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 228 A C 2.602 180.184 177.584 -0.005 0.000 1.175 228 A CA 2.088 53.968 52.037 -0.262 0.000 0.628 228 A CB -0.724 17.812 19.000 -0.775 0.000 0.814 228 A HN 0.424 nan 8.150 nan 0.000 0.444 229 S N -0.085 115.648 115.700 0.055 0.000 2.356 229 S HA -0.110 4.360 4.470 -0.001 0.000 0.223 229 S C 1.840 176.490 174.600 0.084 0.000 1.032 229 S CA 1.496 59.773 58.200 0.127 0.000 1.005 229 S CB -0.488 62.799 63.200 0.145 0.000 0.867 229 S HN 0.525 nan 8.310 nan 0.000 0.449 230 L N 0.716 121.966 121.223 0.045 0.000 2.042 230 L HA -0.190 4.150 4.340 -0.001 0.000 0.210 230 L C 2.605 179.481 176.870 0.011 0.000 1.076 230 L CA 0.946 55.791 54.840 0.009 0.000 0.749 230 L CB -0.796 41.275 42.059 0.020 0.000 0.893 230 L HN 0.431 nan 8.230 nan 0.000 0.432 231 C N -0.644 118.677 119.300 0.035 0.000 2.429 231 C HA -0.137 4.322 4.460 -0.001 0.000 0.277 231 C C 2.657 177.690 174.990 0.071 0.000 1.262 231 C CA 0.106 59.154 59.018 0.051 0.000 1.733 231 C CB -0.730 27.044 27.740 0.057 0.000 2.010 231 C HN 0.394 nan 8.230 nan 0.000 0.483 232 L N 0.281 121.549 121.223 0.075 0.000 2.079 232 L HA -0.101 4.238 4.340 -0.001 0.000 0.210 232 L C 2.365 179.403 176.870 0.280 0.000 1.081 232 L CA 1.833 56.750 54.840 0.128 0.000 0.752 232 L CB -0.700 41.437 42.059 0.131 0.000 0.896 232 L HN 0.369 nan 8.230 nan 0.000 0.433 233 M N -1.627 117.978 119.600 0.008 0.000 2.506 233 M HA 0.150 4.630 4.480 -0.001 0.000 0.260 233 M C 1.190 177.352 176.300 -0.230 0.000 1.104 233 M CA 0.785 55.835 55.300 -0.417 0.000 1.112 233 M CB -0.179 32.148 32.600 -0.455 0.000 1.401 233 M HN 0.357 nan 8.290 nan 0.000 0.473 234 G N 2.185 110.954 108.800 -0.052 0.000 2.272 234 G HA2 -0.258 3.702 3.960 -0.001 0.000 0.280 234 G HA3 -0.258 3.702 3.960 -0.001 0.000 0.280 234 G C 0.200 175.066 174.900 -0.056 0.000 1.067 234 G CA 0.257 45.347 45.100 -0.017 0.000 0.902 234 G HN 0.555 nan 8.290 nan 0.000 0.500 235 K N -0.684 119.677 120.400 -0.064 0.000 2.589 235 K HA 0.337 4.657 4.320 -0.001 0.000 0.198 235 K C 1.941 178.510 176.600 -0.052 0.000 1.114 235 K CA -0.533 55.709 56.287 -0.074 0.000 1.070 235 K CB 0.422 32.849 32.500 -0.123 0.000 0.860 235 K HN 0.310 nan 8.250 nan 0.000 0.536 236 L N 1.601 122.823 121.223 -0.002 0.000 1.971 236 L HA -0.241 4.098 4.340 -0.001 0.000 0.215 236 L C 1.837 178.745 176.870 0.062 0.000 1.072 236 L CA 1.874 56.746 54.840 0.054 0.000 0.758 236 L CB 0.012 42.121 42.059 0.084 0.000 0.889 236 L HN 0.330 nan 8.230 nan 0.000 0.433 237 E N -0.334 119.894 120.200 0.047 0.000 2.118 237 E HA -0.305 4.044 4.350 -0.001 0.000 0.195 237 E C 1.875 178.487 176.600 0.018 0.000 0.992 237 E CA 1.457 57.885 56.400 0.047 0.000 0.804 237 E CB -0.236 29.485 29.700 0.035 0.000 0.741 237 E HN 0.608 nan 8.360 nan 0.000 0.458 238 E N 0.722 120.911 120.200 -0.019 0.000 2.107 238 E HA -0.109 4.240 4.350 -0.001 0.000 0.191 238 E C 2.014 178.562 176.600 -0.087 0.000 0.982 238 E CA 0.811 57.184 56.400 -0.045 0.000 0.809 238 E CB 0.324 29.988 29.700 -0.059 0.000 0.756 238 E HN 0.021 nan 8.360 nan 0.000 0.459 239 V N 0.245 120.067 119.914 -0.154 0.000 2.446 239 V HA 0.006 4.125 4.120 -0.001 0.000 0.244 239 V C 0.706 176.561 176.094 -0.397 0.000 1.039 239 V CA 0.962 63.061 62.300 -0.335 0.000 1.045 239 V CB -0.166 31.341 31.823 -0.527 0.000 0.681 239 V HN 0.109 nan 8.190 nan 0.000 0.459 240 F N 0.467 120.410 119.950 -0.012 0.000 2.469 240 F HA 0.481 5.008 4.527 -0.001 0.000 0.332 240 F C 0.861 176.659 175.800 -0.004 0.000 1.103 240 F CA -0.751 57.242 58.000 -0.011 0.000 0.979 240 F CB 1.586 40.579 39.000 -0.012 0.000 1.137 240 F HN -0.019 nan 8.300 nan 0.000 0.463 241 S N 1.083 116.910 115.700 0.211 0.000 2.608 241 S HA 0.068 4.537 4.470 -0.001 0.000 0.261 241 S C 1.111 175.771 174.600 0.100 0.000 1.314 241 S CA -0.452 57.816 58.200 0.114 0.000 0.992 241 S CB 1.240 64.490 63.200 0.083 0.000 0.935 241 S HN 0.877 nan 8.310 nan 0.000 0.564 242 E N 0.877 121.116 120.200 0.066 0.000 2.085 242 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 242 E C 1.962 178.585 176.600 0.038 0.000 0.994 242 E CA 1.318 57.749 56.400 0.051 0.000 0.801 242 E CB -0.203 29.521 29.700 0.040 0.000 0.743 242 E HN 0.750 nan 8.360 nan 0.000 0.453 243 K N 0.529 120.950 120.400 0.035 0.000 2.057 243 K HA -0.222 4.098 4.320 -0.001 0.000 0.207 243 K C 1.949 178.555 176.600 0.009 0.000 1.049 243 K CA 1.782 58.083 56.287 0.022 0.000 0.931 243 K CB -0.039 32.476 32.500 0.024 0.000 0.714 243 K HN 0.180 nan 8.250 nan 0.000 0.440 244 E N 0.636 120.847 120.200 0.019 0.000 2.051 244 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 244 E C 2.152 178.681 176.600 -0.119 0.000 0.991 244 E CA 1.262 57.641 56.400 -0.035 0.000 0.799 244 E CB -0.079 29.656 29.700 0.057 0.000 0.748 244 E HN 0.274 nan 8.360 nan 0.000 0.449 245 L N 0.944 122.136 121.223 -0.052 0.000 2.083 245 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 245 L C 2.011 178.861 176.870 -0.033 0.000 1.083 245 L CA 1.150 55.954 54.840 -0.060 0.000 0.752 245 L CB -0.450 41.627 42.059 0.029 0.000 0.899 245 L HN 0.205 nan 8.230 nan 0.000 0.433 246 N N -0.382 118.314 118.700 -0.008 0.000 2.120 246 N HA -0.163 4.577 4.740 -0.001 0.000 0.188 246 N C 1.916 177.429 175.510 0.004 0.000 1.024 246 N CA 0.876 53.931 53.050 0.008 0.000 0.852 246 N CB 0.002 38.496 38.487 0.011 0.000 1.003 246 N HN 0.289 nan 8.380 nan 0.000 0.424 247 R N 0.653 121.143 120.500 -0.018 0.000 2.075 247 R HA 0.007 4.347 4.340 -0.001 0.000 0.232 247 R C 2.116 178.416 176.300 0.000 0.000 1.126 247 R CA 0.884 56.978 56.100 -0.010 0.000 0.963 247 R CB -0.248 30.030 30.300 -0.036 0.000 0.858 247 R HN 0.270 nan 8.270 nan 0.000 0.435 248 I N 1.036 121.561 120.570 -0.075 0.000 2.252 248 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 248 I C 2.084 178.246 176.117 0.075 0.000 1.102 248 I CA 1.387 62.645 61.300 -0.070 0.000 1.385 248 I CB -0.219 37.638 38.000 -0.239 0.000 1.064 248 I HN 0.122 nan 8.210 nan 0.000 0.414 249 K N 0.471 120.903 120.400 0.053 0.000 2.057 249 K HA -0.233 4.086 4.320 -0.001 0.000 0.207 249 K C 2.256 178.926 176.600 0.116 0.000 1.049 249 K CA 1.405 57.750 56.287 0.096 0.000 0.931 249 K CB -0.219 32.329 32.500 0.081 0.000 0.714 249 K HN 0.066 nan 8.250 nan 0.000 0.440 250 R N 0.539 121.096 120.500 0.094 0.000 2.083 250 R HA -0.189 4.150 4.340 -0.001 0.000 0.237 250 R C 1.870 178.233 176.300 0.104 0.000 1.137 250 R CA 1.703 57.850 56.100 0.078 0.000 0.951 250 R CB -0.772 29.563 30.300 0.059 0.000 0.851 250 R HN 0.392 nan 8.270 nan 0.000 0.434 251 W N -0.160 121.123 121.300 -0.027 0.000 2.355 251 W HA -0.217 4.442 4.660 -0.001 0.000 0.309 251 W C 2.029 178.551 176.519 0.005 0.000 1.206 251 W CA 1.707 59.034 57.345 -0.031 0.000 1.284 251 W CB -0.543 28.874 29.460 -0.072 0.000 1.145 251 W HN 0.158 nan 8.180 nan 0.000 0.502 252 C N -0.178 119.325 119.300 0.339 0.000 2.432 252 C HA -0.194 4.265 4.460 -0.001 0.000 0.277 252 C C 2.669 177.709 174.990 0.082 0.000 1.249 252 C CA 1.201 60.356 59.018 0.228 0.000 1.725 252 C CB -1.523 26.384 27.740 0.277 0.000 2.028 252 C HN 0.445 nan 8.230 nan 0.000 0.477 253 I N 0.471 121.098 120.570 0.096 0.000 2.756 253 I HA -0.140 4.030 4.170 -0.001 0.000 0.262 253 I C 2.002 178.106 176.117 -0.022 0.000 1.225 253 I CA 1.064 62.420 61.300 0.092 0.000 1.472 253 I CB -0.069 37.989 38.000 0.097 0.000 1.094 253 I HN 0.269 nan 8.210 nan 0.000 0.454 254 M N -0.251 119.281 119.600 -0.114 0.000 2.562 254 M HA -0.013 4.466 4.480 -0.001 0.000 0.257 254 M C 1.728 177.874 176.300 -0.256 0.000 1.099 254 M CA 0.864 56.051 55.300 -0.189 0.000 1.099 254 M CB -0.852 31.613 32.600 -0.224 0.000 1.427 254 M HN 0.154 nan 8.290 nan 0.000 0.489 255 R N 0.294 120.648 120.500 -0.242 0.000 2.235 255 R HA 0.028 4.367 4.340 -0.001 0.000 0.213 255 R C 0.874 176.904 176.300 -0.450 0.000 1.059 255 R CA 0.197 56.156 56.100 -0.235 0.000 0.997 255 R CB -0.596 29.685 30.300 -0.032 0.000 0.884 255 R HN 0.539 nan 8.270 nan 0.000 0.462 256 Q N 1.152 120.676 119.800 -0.460 0.000 2.295 256 Q HA -0.001 4.339 4.340 -0.001 0.000 0.259 256 Q C 0.215 175.865 176.000 -0.583 0.000 0.976 256 Q CA -0.001 55.301 55.803 -0.836 0.000 0.923 256 Q CB 0.883 29.101 28.738 -0.867 0.000 1.185 256 Q HN 0.011 nan 8.270 nan 0.000 0.410 257 Q N 2.617 122.066 119.800 -0.584 0.000 2.442 257 Q HA 0.092 4.432 4.340 -0.001 0.000 0.228 257 Q C 0.209 176.031 176.000 -0.297 0.000 0.902 257 Q CA 1.294 56.856 55.803 -0.402 0.000 0.933 257 Q CB 0.606 29.103 28.738 -0.403 0.000 1.071 257 Q HN 0.833 nan 8.270 nan 0.000 0.562 258 N N -0.987 117.517 118.700 -0.328 0.000 2.587 258 N HA 0.053 4.792 4.740 -0.001 0.000 0.341 258 N C 0.745 176.123 175.510 -0.220 0.000 0.585 258 N CA 0.436 53.374 53.050 -0.186 0.000 1.401 258 N CB -0.298 38.142 38.487 -0.078 0.000 1.700 258 N HN 0.098 nan 8.380 nan 0.000 1.698 259 G N -0.982 107.626 108.800 -0.321 0.000 2.606 259 G HA2 0.567 4.527 3.960 -0.001 0.000 0.262 259 G HA3 0.567 4.527 3.960 -0.001 0.000 0.262 259 G C -1.406 173.277 174.900 -0.363 0.000 1.394 259 G CA -0.294 44.653 45.100 -0.254 0.000 1.044 259 G HN 0.129 nan 8.290 nan 0.000 0.553 260 Y N -0.709 119.515 120.300 -0.127 0.000 2.485 260 Y HA 0.455 5.004 4.550 -0.001 0.000 0.345 260 Y C 0.683 176.595 175.900 0.022 0.000 0.998 260 Y CA -0.838 57.217 58.100 -0.076 0.000 1.059 260 Y CB 1.767 40.264 38.460 0.062 0.000 1.234 260 Y HN 0.717 nan 8.280 nan 0.000 0.461 261 H N -1.583 117.484 119.070 -0.005 0.000 2.676 261 H HA 0.630 5.185 4.556 -0.001 0.000 0.352 261 H C 0.394 175.385 175.328 -0.561 0.000 1.193 261 H CA -0.922 55.029 56.048 -0.162 0.000 1.243 261 H CB 1.994 31.660 29.762 -0.160 0.000 1.751 261 H HN 0.811 nan 8.280 nan 0.000 0.567 262 G N 0.031 108.277 108.800 -0.923 0.000 2.744 262 G HA2 0.130 4.089 3.960 -0.001 0.000 0.211 262 G HA3 0.130 4.089 3.960 -0.001 0.000 0.211 262 G C 0.371 174.783 174.900 -0.813 0.000 1.146 262 G CA -0.231 44.035 45.100 -1.390 0.000 0.787 262 G HN 0.543 nan 8.290 nan 0.000 0.534 263 R N -0.722 119.330 120.500 -0.746 0.000 2.680 263 R HA 0.330 4.670 4.340 -0.001 0.000 0.269 263 R C -3.142 172.635 176.300 -0.873 0.000 1.026 263 R CA -1.879 53.902 56.100 -0.532 0.000 0.889 263 R CB 1.756 31.908 30.300 -0.247 0.000 1.241 263 R HN -0.152 nan 8.270 nan 0.000 0.463 264 P HA -0.014 nan 4.420 nan 0.000 0.265 264 P C -0.645 176.489 177.300 -0.277 0.000 1.187 264 P CA 0.557 63.433 63.100 -0.372 0.000 0.766 264 P CB 0.254 31.868 31.700 -0.143 0.000 0.820 265 N N -1.294 117.328 118.700 -0.129 0.000 2.741 265 N HA -0.184 4.555 4.740 -0.001 0.000 0.251 265 N C -0.309 175.165 175.510 -0.060 0.000 1.112 265 N CA 0.911 53.931 53.050 -0.051 0.000 0.750 265 N CB -0.612 37.855 38.487 -0.034 0.000 1.119 265 N HN 0.390 nan 8.380 nan 0.000 0.561 266 K N 0.394 120.717 120.400 -0.128 0.000 2.267 266 K HA 0.462 4.781 4.320 -0.001 0.000 0.246 266 K C -2.407 174.246 176.600 0.087 0.000 0.954 266 K CA -1.679 54.577 56.287 -0.052 0.000 0.824 266 K CB 1.456 33.874 32.500 -0.136 0.000 1.167 266 K HN -0.112 nan 8.250 nan 0.000 0.431 267 P HA 0.008 nan 4.420 nan 0.000 0.271 267 P C 0.172 177.605 177.300 0.221 0.000 1.218 267 P CA -0.429 62.735 63.100 0.106 0.000 0.780 267 P CB 0.490 32.193 31.700 0.006 0.000 0.901 268 V N -0.878 119.102 119.914 0.111 0.000 3.096 268 V HA 0.367 4.487 4.120 -0.001 0.000 0.306 268 V C 0.065 176.376 176.094 0.362 0.000 1.088 268 V CA 0.022 62.372 62.300 0.083 0.000 1.129 268 V CB 0.455 32.058 31.823 -0.367 0.000 1.014 268 V HN 0.632 nan 8.190 nan 0.000 0.486 269 D N 1.456 122.111 120.400 0.425 0.000 2.970 269 D HA 0.309 4.949 4.640 -0.001 0.000 0.230 269 D C 0.759 177.341 176.300 0.471 0.000 1.276 269 D CA -0.015 54.295 54.000 0.516 0.000 0.910 269 D CB 2.238 43.363 40.800 0.542 0.000 1.590 269 D HN 0.626 nan 8.370 nan 0.000 0.551 270 T N 1.883 116.751 114.554 0.522 0.000 2.649 270 T HA -0.228 4.122 4.350 -0.001 0.000 0.268 270 T C 2.019 176.844 174.700 0.207 0.000 1.036 270 T CA 2.384 64.742 62.100 0.431 0.000 1.157 270 T CB -0.641 68.425 68.868 0.331 0.000 0.861 270 T HN 0.783 nan 8.240 nan 0.000 0.445 271 C N 0.418 119.803 119.300 0.142 0.000 2.409 271 C HA -0.069 4.390 4.460 -0.001 0.000 0.284 271 C C 2.196 176.955 174.990 -0.385 0.000 1.354 271 C CA -0.134 58.745 59.018 -0.231 0.000 1.787 271 C CB -2.121 25.383 27.740 -0.394 0.000 1.900 271 C HN 0.503 nan 8.230 nan 0.000 0.520 272 Y N 1.859 122.262 120.300 0.173 0.000 2.571 272 Y HA 0.034 4.583 4.550 -0.001 0.000 0.294 272 Y C 2.807 178.664 175.900 -0.072 0.000 1.141 272 Y CA 1.250 59.449 58.100 0.165 0.000 1.308 272 Y CB -0.659 37.944 38.460 0.237 0.000 1.002 272 Y HN 0.342 nan 8.280 nan 0.000 0.551 273 S N -0.406 115.311 115.700 0.028 0.000 2.442 273 S HA -0.159 4.310 4.470 -0.001 0.000 0.236 273 S C 1.659 176.069 174.600 -0.316 0.000 1.007 273 S CA 1.145 59.267 58.200 -0.130 0.000 0.965 273 S CB -0.365 62.862 63.200 0.045 0.000 0.773 273 S HN 0.545 nan 8.310 nan 0.000 0.504 274 F N 0.116 119.790 119.950 -0.461 0.000 2.315 274 F HA 0.200 4.727 4.527 -0.001 0.000 0.284 274 F C 1.575 177.024 175.800 -0.584 0.000 1.049 274 F CA 0.076 57.719 58.000 -0.594 0.000 1.323 274 F CB -0.675 37.897 39.000 -0.712 0.000 1.113 274 F HN 0.153 nan 8.300 nan 0.000 0.544 275 W N 0.514 121.463 121.300 -0.586 0.000 2.301 275 W HA -0.241 4.419 4.660 -0.001 0.000 0.325 275 W C 2.347 178.666 176.519 -0.334 0.000 1.250 275 W CA 1.705 58.701 57.345 -0.583 0.000 1.261 275 W CB -1.023 28.322 29.460 -0.192 0.000 1.157 275 W HN -0.157 nan 8.180 nan 0.000 0.473 276 V N 0.306 120.238 119.914 0.031 0.000 2.407 276 V HA -0.087 4.032 4.120 -0.001 0.000 0.245 276 V C 2.391 178.330 176.094 -0.259 0.000 1.041 276 V CA 1.900 64.183 62.300 -0.028 0.000 1.040 276 V CB -1.573 30.256 31.823 0.010 0.000 0.671 276 V HN 0.382 nan 8.190 nan 0.000 0.455 277 G N 0.173 108.639 108.800 -0.557 0.000 2.476 277 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.218 277 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.218 277 G C 1.762 176.265 174.900 -0.663 0.000 1.164 277 G CA 1.224 45.925 45.100 -0.664 0.000 0.768 277 G HN 0.599 nan 8.290 nan 0.000 0.560 278 A N 0.099 122.489 122.820 -0.718 0.000 1.933 278 A HA 0.007 4.326 4.320 -0.001 0.000 0.218 278 A C 2.541 180.016 177.584 -0.182 0.000 1.175 278 A CA 2.434 54.129 52.037 -0.571 0.000 0.628 278 A CB -0.840 17.536 19.000 -1.041 0.000 0.814 278 A HN 0.322 nan 8.150 nan 0.000 0.444 279 T N 0.531 115.053 114.554 -0.053 0.000 2.737 279 T HA -0.077 4.272 4.350 -0.001 0.000 0.265 279 T C 1.810 176.534 174.700 0.040 0.000 1.038 279 T CA 1.409 63.545 62.100 0.060 0.000 1.144 279 T CB -0.389 68.558 68.868 0.132 0.000 0.866 279 T HN 0.362 nan 8.240 nan 0.000 0.434 280 L N 0.602 121.850 121.223 0.041 0.000 2.083 280 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 280 L C 2.647 179.595 176.870 0.131 0.000 1.083 280 L CA 1.211 56.134 54.840 0.139 0.000 0.752 280 L CB -0.410 41.819 42.059 0.282 0.000 0.899 280 L HN 0.182 nan 8.230 nan 0.000 0.433 281 K N 0.800 121.208 120.400 0.013 0.000 2.057 281 K HA -0.141 4.179 4.320 -0.001 0.000 0.206 281 K C 1.954 178.568 176.600 0.024 0.000 1.050 281 K CA 1.462 57.753 56.287 0.008 0.000 0.935 281 K CB -0.311 32.090 32.500 -0.166 0.000 0.715 281 K HN 0.166 nan 8.250 nan 0.000 0.439 282 L N 0.347 121.578 121.223 0.013 0.000 2.191 282 L HA -0.092 4.248 4.340 -0.001 0.000 0.212 282 L C 1.792 178.692 176.870 0.049 0.000 1.103 282 L CA 0.822 55.680 54.840 0.031 0.000 0.769 282 L CB -0.243 41.835 42.059 0.031 0.000 0.908 282 L HN 0.184 nan 8.230 nan 0.000 0.438 283 L N -0.722 120.540 121.223 0.065 0.000 2.591 283 L HA 0.018 4.358 4.340 -0.001 0.000 0.228 283 L C 0.659 177.584 176.870 0.092 0.000 1.133 283 L CA 0.070 54.957 54.840 0.078 0.000 0.880 283 L CB -0.158 41.952 42.059 0.085 0.000 1.033 283 L HN 0.177 nan 8.230 nan 0.000 0.450 284 K N 0.338 120.789 120.400 0.085 0.000 3.129 284 K HA -0.198 4.122 4.320 -0.001 0.000 0.273 284 K C 0.612 177.261 176.600 0.082 0.000 1.123 284 K CA 0.994 57.326 56.287 0.075 0.000 0.800 284 K CB -1.416 31.123 32.500 0.065 0.000 1.238 284 K HN 0.605 nan 8.250 nan 0.000 0.492 285 I N -4.447 116.202 120.570 0.132 0.000 4.160 285 I HA 0.192 4.362 4.170 -0.001 0.000 0.325 285 I C 1.282 177.491 176.117 0.154 0.000 1.455 285 I CA -0.671 60.730 61.300 0.168 0.000 1.142 285 I CB 0.091 38.285 38.000 0.324 0.000 1.262 285 I HN -0.006 nan 8.210 nan 0.000 0.483 286 F N 3.491 123.459 119.950 0.029 0.000 2.216 286 F HA -0.200 4.327 4.527 -0.001 0.000 0.300 286 F C 2.554 178.442 175.800 0.147 0.000 1.085 286 F CA 2.394 60.448 58.000 0.089 0.000 1.326 286 F CB -0.125 38.901 39.000 0.043 0.000 1.027 286 F HN 0.374 nan 8.300 nan 0.000 0.497 287 Q N -1.301 118.443 119.800 -0.093 0.000 2.297 287 Q HA -0.256 4.083 4.340 -0.001 0.000 0.208 287 Q C 1.223 176.962 176.000 -0.435 0.000 0.981 287 Q CA 2.012 57.627 55.803 -0.312 0.000 0.876 287 Q CB -1.107 27.350 28.738 -0.468 0.000 0.921 287 Q HN 0.623 nan 8.270 nan 0.000 0.446 288 Y N 2.096 122.348 120.300 -0.081 0.000 2.466 288 Y HA 0.116 4.665 4.550 -0.001 0.000 0.272 288 Y C 1.165 177.005 175.900 -0.100 0.000 1.169 288 Y CA -0.079 57.964 58.100 -0.094 0.000 1.285 288 Y CB 0.454 38.891 38.460 -0.039 0.000 1.078 288 Y HN 0.175 nan 8.280 nan 0.000 0.523 289 T N -1.742 112.802 114.554 -0.015 0.000 2.788 289 T HA 0.053 4.402 4.350 -0.001 0.000 0.280 289 T C 0.099 174.805 174.700 0.011 0.000 0.984 289 T CA -0.957 61.145 62.100 0.003 0.000 0.972 289 T CB 1.115 69.973 68.868 -0.017 0.000 1.039 289 T HN 0.094 nan 8.240 nan 0.000 0.530 290 N N 0.664 119.387 118.700 0.040 0.000 2.415 290 N HA 0.139 4.878 4.740 -0.001 0.000 0.246 290 N C 0.401 176.037 175.510 0.209 0.000 1.078 290 N CA -0.435 52.649 53.050 0.056 0.000 0.942 290 N CB -0.138 38.349 38.487 -0.001 0.000 1.140 290 N HN 0.711 nan 8.380 nan 0.000 0.501 291 F N 1.163 121.056 119.950 -0.094 0.000 2.113 291 F HA -0.131 4.395 4.527 -0.001 0.000 0.297 291 F C 2.366 178.172 175.800 0.009 0.000 1.103 291 F CA 0.413 58.385 58.000 -0.048 0.000 1.248 291 F CB 0.212 39.179 39.000 -0.055 0.000 0.999 291 F HN 0.515 nan 8.300 nan 0.000 0.475 292 E N 1.479 121.803 120.200 0.208 0.000 2.058 292 E HA -0.229 4.121 4.350 -0.001 0.000 0.194 292 E C 1.905 178.567 176.600 0.103 0.000 0.997 292 E CA 1.478 57.953 56.400 0.126 0.000 0.801 292 E CB -0.124 29.625 29.700 0.081 0.000 0.746 292 E HN 0.394 nan 8.360 nan 0.000 0.450 293 K N 0.320 120.771 120.400 0.084 0.000 2.148 293 K HA -0.132 4.187 4.320 -0.001 0.000 0.204 293 K C 2.084 178.751 176.600 0.112 0.000 1.050 293 K CA 1.208 57.538 56.287 0.071 0.000 0.942 293 K CB -0.162 32.347 32.500 0.016 0.000 0.724 293 K HN 0.027 nan 8.250 nan 0.000 0.446 294 N N 1.610 120.383 118.700 0.122 0.000 2.106 294 N HA -0.172 4.567 4.740 -0.001 0.000 0.188 294 N C 1.728 177.355 175.510 0.195 0.000 1.029 294 N CA 1.334 54.499 53.050 0.191 0.000 0.848 294 N CB -0.008 38.636 38.487 0.261 0.000 1.007 294 N HN 0.063 nan 8.380 nan 0.000 0.423 295 R N 0.183 120.759 120.500 0.128 0.000 2.073 295 R HA -0.121 4.219 4.340 -0.001 0.000 0.234 295 R C 2.011 178.377 176.300 0.110 0.000 1.134 295 R CA 1.852 58.006 56.100 0.090 0.000 0.952 295 R CB -0.524 29.816 30.300 0.067 0.000 0.850 295 R HN 0.339 nan 8.270 nan 0.000 0.433 296 N N -0.682 118.087 118.700 0.116 0.000 2.104 296 N HA -0.264 4.475 4.740 -0.001 0.000 0.190 296 N C 1.716 177.286 175.510 0.101 0.000 1.024 296 N CA 1.643 54.755 53.050 0.102 0.000 0.853 296 N CB -0.297 38.247 38.487 0.095 0.000 1.008 296 N HN 0.360 nan 8.380 nan 0.000 0.424 297 Y N 0.825 121.174 120.300 0.082 0.000 2.163 297 Y HA -0.051 4.498 4.550 -0.001 0.000 0.288 297 Y C 1.921 177.902 175.900 0.135 0.000 1.136 297 Y CA 1.559 59.718 58.100 0.099 0.000 1.147 297 Y CB -0.348 38.167 38.460 0.092 0.000 0.987 297 Y HN 0.122 nan 8.280 nan 0.000 0.509 298 I N -0.060 120.553 120.570 0.072 0.000 2.163 298 I HA -0.369 3.801 4.170 -0.001 0.000 0.243 298 I C 2.300 178.485 176.117 0.113 0.000 1.085 298 I CA 1.624 62.948 61.300 0.041 0.000 1.347 298 I CB -0.558 37.455 38.000 0.022 0.000 1.044 298 I HN 0.260 nan 8.210 nan 0.000 0.408 299 L N 0.478 121.788 121.223 0.145 0.000 2.201 299 L HA -0.156 4.183 4.340 -0.001 0.000 0.212 299 L C 2.669 179.581 176.870 0.069 0.000 1.105 299 L CA 1.376 56.344 54.840 0.214 0.000 0.775 299 L CB -0.651 41.513 42.059 0.174 0.000 0.913 299 L HN 0.388 nan 8.230 nan 0.000 0.440 300 S N -1.458 114.211 115.700 -0.052 0.000 2.507 300 S HA -0.120 4.349 4.470 -0.001 0.000 0.235 300 S C 1.714 176.247 174.600 -0.111 0.000 0.988 300 S CA 1.098 59.239 58.200 -0.098 0.000 0.944 300 S CB -0.599 62.511 63.200 -0.150 0.000 0.762 300 S HN 0.561 nan 8.310 nan 0.000 0.526 301 T N -1.787 112.712 114.554 -0.093 0.000 3.105 301 T HA 0.241 4.590 4.350 -0.001 0.000 0.253 301 T C 0.362 175.061 174.700 -0.001 0.000 1.047 301 T CA -0.512 61.577 62.100 -0.019 0.000 0.944 301 T CB -0.257 68.623 68.868 0.020 0.000 1.016 301 T HN 0.492 nan 8.240 nan 0.000 0.544 302 Q N 1.772 121.521 119.800 -0.084 0.000 2.313 302 Q HA 0.080 4.419 4.340 -0.001 0.000 0.266 302 Q C -0.778 175.045 176.000 -0.295 0.000 0.989 302 Q CA -0.274 55.259 55.803 -0.450 0.000 0.890 302 Q CB 0.521 29.019 28.738 -0.400 0.000 1.200 302 Q HN 0.294 nan 8.270 nan 0.000 0.396 303 D N 4.071 124.266 120.400 -0.342 0.000 2.411 303 D HA 0.084 4.723 4.640 -0.001 0.000 0.225 303 D C 0.320 176.480 176.300 -0.234 0.000 1.156 303 D CA -0.048 53.827 54.000 -0.208 0.000 0.874 303 D CB 0.594 41.294 40.800 -0.166 0.000 1.034 303 D HN 0.620 nan 8.370 nan 0.000 0.502 304 R N 2.582 122.972 120.500 -0.183 0.000 2.237 304 R HA -0.048 4.291 4.340 -0.001 0.000 0.219 304 R C 1.615 177.817 176.300 -0.164 0.000 1.080 304 R CA 0.202 56.189 56.100 -0.188 0.000 0.995 304 R CB 0.382 30.603 30.300 -0.132 0.000 0.875 304 R HN 0.452 nan 8.270 nan 0.000 0.462 305 L N 0.354 121.502 121.223 -0.125 0.000 2.121 305 L HA -0.007 4.333 4.340 -0.001 0.000 0.200 305 L C 2.069 178.882 176.870 -0.096 0.000 1.077 305 L CA 1.501 56.283 54.840 -0.096 0.000 0.766 305 L CB -0.455 41.567 42.059 -0.062 0.000 0.931 305 L HN 0.093 nan 8.230 nan 0.000 0.452 306 V N -1.206 118.663 119.914 -0.076 0.000 3.590 306 V HA 0.440 4.560 4.120 -0.001 0.000 0.265 306 V C 0.869 176.967 176.094 0.005 0.000 1.239 306 V CA 0.650 62.938 62.300 -0.019 0.000 1.117 306 V CB -0.270 31.576 31.823 0.037 0.000 0.818 306 V HN 0.639 nan 8.190 nan 0.000 0.451 307 G N -0.722 107.982 108.800 -0.160 0.000 2.710 307 G HA2 0.397 4.357 3.960 -0.001 0.000 0.668 307 G HA3 0.397 4.357 3.960 -0.001 0.000 0.668 307 G C 0.571 175.162 174.900 -0.515 0.000 1.320 307 G CA -0.294 44.620 45.100 -0.310 0.000 0.860 307 G HN 2.434 nan 8.290 nan 0.000 0.538 308 G N -2.030 106.415 108.800 -0.592 0.000 2.828 308 G HA2 0.359 4.319 3.960 -0.001 0.000 0.463 308 G HA3 0.359 4.319 3.960 -0.001 0.000 0.463 308 G C -0.397 174.048 174.900 -0.759 0.000 1.394 308 G CA 0.341 44.761 45.100 -1.133 0.000 0.862 308 G HN 1.827 nan 8.290 nan 0.000 0.540 309 F N -0.074 119.617 119.950 -0.432 0.000 2.593 309 F HA 0.840 5.367 4.527 -0.001 0.000 0.320 309 F C 0.828 176.564 175.800 -0.107 0.000 1.060 309 F CA 0.034 57.916 58.000 -0.197 0.000 0.940 309 F CB 2.071 40.982 39.000 -0.149 0.000 1.268 309 F HN 1.012 nan 8.300 nan 0.000 0.475 310 A N 0.995 123.877 122.820 0.104 0.000 2.344 310 A HA 0.549 4.868 4.320 -0.001 0.000 0.307 310 A C 0.748 178.225 177.584 -0.179 0.000 1.151 310 A CA -0.613 51.398 52.037 -0.045 0.000 0.842 310 A CB 1.333 20.324 19.000 -0.016 0.000 1.350 310 A HN 0.880 nan 8.150 nan 0.000 0.459 311 K N -0.980 119.058 120.400 -0.603 0.000 2.155 311 K HA -0.004 4.315 4.320 -0.001 0.000 0.203 311 K C -0.449 176.088 176.600 -0.106 0.000 1.052 311 K CA 0.656 56.567 56.287 -0.627 0.000 0.948 311 K CB 0.033 31.865 32.500 -1.114 0.000 0.728 311 K HN 0.572 nan 8.250 nan 0.000 0.448 312 W N 1.659 122.985 121.300 0.044 0.000 2.882 312 W HA 0.404 5.064 4.660 -0.001 0.000 0.345 312 W C -2.634 173.898 176.519 0.021 0.000 1.125 312 W CA -3.135 54.278 57.345 0.113 0.000 1.167 312 W CB 0.277 29.800 29.460 0.106 0.000 1.431 312 W HN -0.203 nan 8.180 nan 0.000 0.543 313 P HA 0.009 nan 4.420 nan 0.000 0.272 313 P C -0.031 177.335 177.300 0.110 0.000 1.223 313 P CA 0.498 63.651 63.100 0.088 0.000 0.784 313 P CB 0.608 32.326 31.700 0.030 0.000 0.923 314 D N -2.304 118.136 120.400 0.066 0.000 2.723 314 D HA -0.127 4.512 4.640 -0.001 0.000 0.236 314 D C 0.212 176.560 176.300 0.081 0.000 1.138 314 D CA 1.442 55.480 54.000 0.064 0.000 0.676 314 D CB -1.867 38.962 40.800 0.048 0.000 1.069 314 D HN 0.673 nan 8.370 nan 0.000 0.430 315 S N -1.995 113.764 115.700 0.098 0.000 2.595 315 S HA 0.500 4.970 4.470 -0.001 0.000 0.281 315 S C -0.678 173.997 174.600 0.125 0.000 1.117 315 S CA -0.741 57.505 58.200 0.077 0.000 0.873 315 S CB 1.477 64.762 63.200 0.143 0.000 1.108 315 S HN 0.467 nan 8.310 nan 0.000 0.477 316 H N 2.804 121.903 119.070 0.048 0.000 2.803 316 H HA 0.265 4.820 4.556 -0.001 0.000 0.330 316 H C -1.885 173.472 175.328 0.048 0.000 1.057 316 H CA -1.440 54.641 56.048 0.054 0.000 1.458 316 H CB 0.604 30.414 29.762 0.080 0.000 1.470 316 H HN 0.444 nan 8.280 nan 0.000 0.560 317 P HA 0.049 nan 4.420 nan 0.000 0.274 317 P C -0.996 176.454 177.300 0.251 0.000 1.237 317 P CA -0.341 62.821 63.100 0.102 0.000 0.793 317 P CB 1.426 33.084 31.700 -0.070 0.000 0.977 318 D N -1.158 119.406 120.400 0.273 0.000 2.596 318 D HA 0.452 5.091 4.640 -0.001 0.000 0.262 318 D C 0.827 177.382 176.300 0.425 0.000 1.210 318 D CA -0.975 53.279 54.000 0.422 0.000 0.873 318 D CB 0.359 41.385 40.800 0.378 0.000 1.408 318 D HN 0.173 nan 8.370 nan 0.000 0.441 319 A N 0.216 123.320 122.820 0.475 0.000 1.908 319 A HA -0.115 4.204 4.320 -0.001 0.000 0.218 319 A C 2.007 179.622 177.584 0.052 0.000 1.181 319 A CA 1.571 53.891 52.037 0.472 0.000 0.627 319 A CB -1.007 18.281 19.000 0.480 0.000 0.818 319 A HN 0.635 nan 8.150 nan 0.000 0.445 320 L N -1.391 119.727 121.223 -0.175 0.000 1.994 320 L HA -0.217 4.122 4.340 -0.001 0.000 0.208 320 L C 2.465 179.059 176.870 -0.460 0.000 1.071 320 L CA 2.262 56.635 54.840 -0.780 0.000 0.745 320 L CB -0.381 41.477 42.059 -0.336 0.000 0.892 320 L HN 0.552 nan 8.230 nan 0.000 0.431 321 H N -0.734 118.301 119.070 -0.057 0.000 2.462 321 H HA 0.041 4.596 4.556 -0.001 0.000 0.292 321 H C 2.147 177.443 175.328 -0.054 0.000 1.049 321 H CA 0.991 57.029 56.048 -0.015 0.000 1.334 321 H CB -0.097 29.682 29.762 0.028 0.000 1.404 321 H HN 0.517 nan 8.280 nan 0.000 0.544 322 A N 0.330 123.189 122.820 0.065 0.000 1.873 322 A HA -0.221 4.098 4.320 -0.001 0.000 0.215 322 A C 2.070 179.685 177.584 0.052 0.000 1.186 322 A CA 1.527 53.598 52.037 0.058 0.000 0.616 322 A CB -0.895 17.996 19.000 -0.181 0.000 0.823 322 A HN 0.529 nan 8.150 nan 0.000 0.442 323 Y N -0.619 119.602 120.300 -0.130 0.000 2.163 323 Y HA -0.147 4.402 4.550 -0.001 0.000 0.288 323 Y C 1.910 177.440 175.900 -0.616 0.000 1.136 323 Y CA 1.686 59.559 58.100 -0.378 0.000 1.147 323 Y CB -0.508 37.509 38.460 -0.738 0.000 0.987 323 Y HN 0.279 nan 8.280 nan 0.000 0.509 324 F N -0.356 119.228 119.950 -0.611 0.000 2.325 324 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 324 F C 2.538 177.968 175.800 -0.617 0.000 1.090 324 F CA 0.754 58.285 58.000 -0.781 0.000 1.392 324 F CB -0.633 37.933 39.000 -0.724 0.000 1.053 324 F HN 0.145 nan 8.300 nan 0.000 0.521 325 G N 0.459 109.005 108.800 -0.424 0.000 2.402 325 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.216 325 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.216 325 G C 1.692 176.134 174.900 -0.762 0.000 1.162 325 G CA 0.691 45.393 45.100 -0.662 0.000 0.777 325 G HN 0.318 nan 8.290 nan 0.000 0.539 326 I N 0.340 120.491 120.570 -0.699 0.000 2.226 326 I HA -0.190 3.980 4.170 -0.001 0.000 0.245 326 I C 2.695 178.530 176.117 -0.469 0.000 1.100 326 I CA 0.620 61.625 61.300 -0.491 0.000 1.374 326 I CB -0.169 37.701 38.000 -0.216 0.000 1.057 326 I HN 0.193 nan 8.210 nan 0.000 0.413 327 C N 0.681 119.623 119.300 -0.596 0.000 2.435 327 C HA -0.056 4.403 4.460 -0.001 0.000 0.279 327 C C 2.918 177.746 174.990 -0.270 0.000 1.321 327 C CA 0.864 59.581 59.018 -0.502 0.000 1.752 327 C CB -1.679 25.557 27.740 -0.839 0.000 1.959 327 C HN 0.663 nan 8.230 nan 0.000 0.500 328 G N 0.469 109.103 108.800 -0.276 0.000 2.421 328 G HA2 -0.153 3.806 3.960 -0.001 0.000 0.216 328 G HA3 -0.153 3.806 3.960 -0.001 0.000 0.216 328 G C 1.404 176.160 174.900 -0.240 0.000 1.171 328 G CA 0.627 45.596 45.100 -0.219 0.000 0.775 328 G HN 0.337 nan 8.290 nan 0.000 0.543 329 L N 1.239 122.285 121.223 -0.294 0.000 2.046 329 L HA -0.021 4.318 4.340 -0.001 0.000 0.208 329 L C 3.080 179.796 176.870 -0.257 0.000 1.077 329 L CA 1.895 56.562 54.840 -0.289 0.000 0.747 329 L CB -1.092 40.718 42.059 -0.414 0.000 0.896 329 L HN 0.340 nan 8.230 nan 0.000 0.432 330 S N -0.834 114.712 115.700 -0.258 0.000 2.370 330 S HA -0.176 4.293 4.470 -0.001 0.000 0.226 330 S C 2.034 176.541 174.600 -0.156 0.000 1.033 330 S CA 0.895 58.980 58.200 -0.191 0.000 1.011 330 S CB -0.190 62.903 63.200 -0.179 0.000 0.852 330 S HN 0.248 nan 8.310 nan 0.000 0.457 331 L N 1.159 122.255 121.223 -0.211 0.000 2.127 331 L HA 0.072 4.411 4.340 -0.001 0.000 0.211 331 L C 2.266 179.069 176.870 -0.111 0.000 1.089 331 L CA 1.787 56.456 54.840 -0.284 0.000 0.757 331 L CB -0.866 40.802 42.059 -0.652 0.000 0.899 331 L HN 0.490 nan 8.230 nan 0.000 0.434 332 M N -1.682 117.827 119.600 -0.151 0.000 2.441 332 M HA 0.095 4.575 4.480 -0.001 0.000 0.244 332 M C -0.456 175.828 176.300 -0.026 0.000 1.122 332 M CA 0.055 55.193 55.300 -0.270 0.000 1.041 332 M CB 0.306 32.552 32.600 -0.591 0.000 1.438 332 M HN 0.094 nan 8.290 nan 0.000 0.484 333 E N 1.343 121.514 120.200 -0.048 0.000 7.553 333 E HA -0.141 4.208 4.350 -0.001 0.000 0.426 333 E C -0.504 176.066 176.600 -0.051 0.000 0.455 333 E CA 0.228 56.614 56.400 -0.024 0.000 0.852 333 E CB -0.299 29.427 29.700 0.044 0.000 0.955 333 E HN 0.279 nan 8.360 nan 0.000 0.262 334 E N 1.530 121.675 120.200 -0.092 0.000 2.321 334 E HA 0.368 4.718 4.350 -0.001 0.000 0.278 334 E C -1.413 175.134 176.600 -0.087 0.000 0.902 334 E CA -0.508 55.817 56.400 -0.125 0.000 0.758 334 E CB 1.859 31.385 29.700 -0.290 0.000 1.213 334 E HN 0.292 nan 8.360 nan 0.000 0.426 335 S N 2.159 117.844 115.700 -0.025 0.000 2.549 335 S HA 0.434 4.903 4.470 -0.001 0.000 0.286 335 S C 1.101 175.740 174.600 0.064 0.000 1.314 335 S CA 0.962 59.179 58.200 0.027 0.000 1.062 335 S CB 0.707 63.940 63.200 0.056 0.000 0.865 335 S HN 1.022 nan 8.310 nan 0.000 0.498 336 G N 2.352 111.201 108.800 0.083 0.000 2.213 336 G HA2 -0.212 3.747 3.960 -0.001 0.000 0.236 336 G HA3 -0.212 3.747 3.960 -0.001 0.000 0.236 336 G C 0.005 174.986 174.900 0.134 0.000 0.991 336 G CA -0.168 45.023 45.100 0.151 0.000 0.629 336 G HN 0.629 nan 8.290 nan 0.000 0.517 337 I N 1.107 121.695 120.570 0.029 0.000 2.474 337 I HA 0.428 4.598 4.170 -0.001 0.000 0.294 337 I C 0.885 176.989 176.117 -0.022 0.000 1.005 337 I CA -1.164 60.128 61.300 -0.013 0.000 1.113 337 I CB 1.767 39.677 38.000 -0.151 0.000 1.289 337 I HN 0.123 nan 8.210 nan 0.000 0.436 338 C N 3.641 122.935 119.300 -0.010 0.000 2.480 338 C HA 0.201 4.661 4.460 -0.001 0.000 0.358 338 C C 0.717 175.691 174.990 -0.026 0.000 1.309 338 C CA -0.628 58.386 59.018 -0.007 0.000 2.465 338 C CB 0.537 28.281 27.740 0.005 0.000 2.379 338 C HN 0.693 nan 8.230 nan 0.000 0.642 339 K N 1.039 121.434 120.400 -0.008 0.000 2.297 339 K HA 0.409 4.728 4.320 -0.001 0.000 0.286 339 K C -0.631 175.977 176.600 0.014 0.000 1.053 339 K CA -0.159 56.124 56.287 -0.007 0.000 0.940 339 K CB 0.662 33.165 32.500 0.005 0.000 1.019 339 K HN 0.561 nan 8.250 nan 0.000 0.475 340 V N 5.582 125.501 119.914 0.009 0.000 2.509 340 V HA 0.090 4.209 4.120 -0.001 0.000 0.284 340 V C -0.404 175.779 176.094 0.148 0.000 1.047 340 V CA -0.592 61.748 62.300 0.067 0.000 0.952 340 V CB 1.016 32.855 31.823 0.027 0.000 0.988 340 V HN 0.853 nan 8.190 nan 0.000 0.469 341 H N 9.606 128.736 119.070 0.101 0.000 2.944 341 H HA 0.316 4.871 4.556 -0.001 0.000 0.278 341 H C -1.760 173.683 175.328 0.190 0.000 1.083 341 H CA -1.903 54.215 56.048 0.117 0.000 1.479 341 H CB 1.601 31.431 29.762 0.115 0.000 1.486 341 H HN 0.534 nan 8.280 nan 0.000 0.493 342 P HA -0.189 nan 4.420 nan 0.000 0.216 342 P C 0.998 178.617 177.300 0.533 0.000 1.153 342 P CA 1.921 65.233 63.100 0.354 0.000 0.858 342 P CB 0.238 31.998 31.700 0.099 0.000 0.789 343 A N -0.932 122.223 122.820 0.558 0.000 1.935 343 A HA -0.002 4.318 4.320 -0.001 0.000 0.214 343 A C 2.147 179.945 177.584 0.356 0.000 1.178 343 A CA 0.761 53.034 52.037 0.394 0.000 0.640 343 A CB -1.270 17.882 19.000 0.254 0.000 0.825 343 A HN 0.154 nan 8.150 nan 0.000 0.447 344 L N -0.608 120.651 121.223 0.059 0.000 2.446 344 L HA 0.146 4.486 4.340 -0.001 0.000 0.219 344 L C 0.608 177.662 176.870 0.306 0.000 1.116 344 L CA 1.170 55.979 54.840 -0.051 0.000 0.844 344 L CB -0.707 41.046 42.059 -0.510 0.000 0.970 344 L HN 0.592 nan 8.230 nan 0.000 0.457 345 N N -0.321 118.655 118.700 0.459 0.000 2.746 345 N HA -0.170 4.569 4.740 -0.001 0.000 0.250 345 N C -0.921 174.853 175.510 0.441 0.000 1.055 345 N CA 0.933 54.300 53.050 0.528 0.000 0.699 345 N CB -1.253 37.666 38.487 0.720 0.000 0.919 345 N HN 0.272 nan 8.380 nan 0.000 0.548 346 V N -2.675 117.415 119.914 0.293 0.000 3.178 346 V HA 0.822 4.942 4.120 -0.001 0.000 0.302 346 V C 0.533 176.722 176.094 0.158 0.000 1.262 346 V CA -0.487 61.939 62.300 0.210 0.000 1.030 346 V CB 1.375 33.295 31.823 0.162 0.000 1.074 346 V HN 0.590 nan 8.190 nan 0.000 0.438 347 S N 0.514 116.269 115.700 0.092 0.000 2.573 347 S HA 0.155 4.624 4.470 -0.001 0.000 0.277 347 S C 1.399 176.061 174.600 0.103 0.000 1.346 347 S CA 0.471 58.715 58.200 0.073 0.000 1.034 347 S CB 0.890 64.108 63.200 0.030 0.000 0.879 347 S HN 1.918 nan 8.310 nan 0.000 0.528 348 T N 0.042 114.657 114.554 0.102 0.000 2.833 348 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 348 T C 1.779 176.525 174.700 0.076 0.000 1.054 348 T CA 1.112 63.280 62.100 0.113 0.000 1.135 348 T CB -0.470 68.442 68.868 0.074 0.000 0.869 348 T HN 0.714 nan 8.240 nan 0.000 0.466 349 R N 1.112 121.641 120.500 0.048 0.000 2.094 349 R HA -0.153 4.187 4.340 -0.001 0.000 0.239 349 R C 2.444 178.759 176.300 0.024 0.000 1.137 349 R CA 2.214 58.332 56.100 0.029 0.000 0.943 349 R CB -1.035 29.276 30.300 0.019 0.000 0.850 349 R HN 0.430 nan 8.270 nan 0.000 0.433 350 T N 0.456 115.026 114.554 0.027 0.000 2.746 350 T HA -0.144 4.205 4.350 -0.001 0.000 0.267 350 T C 1.844 176.554 174.700 0.016 0.000 1.039 350 T CA 1.747 63.856 62.100 0.015 0.000 1.142 350 T CB -0.269 68.611 68.868 0.021 0.000 0.866 350 T HN 0.555 nan 8.240 nan 0.000 0.444 351 S N 1.498 117.236 115.700 0.062 0.000 2.442 351 S HA -0.082 4.388 4.470 -0.001 0.000 0.236 351 S C 1.788 176.417 174.600 0.048 0.000 1.007 351 S CA 0.916 59.167 58.200 0.085 0.000 0.965 351 S CB -0.332 63.005 63.200 0.230 0.000 0.773 351 S HN 0.588 nan 8.310 nan 0.000 0.504 352 E N 0.626 120.846 120.200 0.033 0.000 2.122 352 E HA 0.070 4.420 4.350 -0.001 0.000 0.190 352 E C 2.322 178.892 176.600 -0.049 0.000 0.977 352 E CA 0.104 56.507 56.400 0.004 0.000 0.820 352 E CB -0.082 29.628 29.700 0.017 0.000 0.770 352 E HN 0.209 nan 8.360 nan 0.000 0.462 353 R N 1.255 121.724 120.500 -0.052 0.000 2.091 353 R HA -0.140 4.200 4.340 -0.001 0.000 0.238 353 R C 2.274 178.478 176.300 -0.159 0.000 1.136 353 R CA 1.032 57.085 56.100 -0.079 0.000 0.959 353 R CB -0.670 29.598 30.300 -0.053 0.000 0.856 353 R HN 0.228 nan 8.270 nan 0.000 0.437 354 L N 0.968 122.077 121.223 -0.191 0.000 2.141 354 L HA -0.112 4.227 4.340 -0.001 0.000 0.209 354 L C 2.665 179.178 176.870 -0.594 0.000 1.094 354 L CA 1.840 56.448 54.840 -0.386 0.000 0.763 354 L CB -0.546 41.331 42.059 -0.303 0.000 0.908 354 L HN -0.049 nan 8.230 nan 0.000 0.437 355 R N -0.451 119.857 120.500 -0.320 0.000 2.075 355 R HA -0.117 4.222 4.340 -0.001 0.000 0.232 355 R C 1.959 178.138 176.300 -0.203 0.000 1.126 355 R CA 1.711 57.673 56.100 -0.230 0.000 0.963 355 R CB -1.157 29.106 30.300 -0.063 0.000 0.858 355 R HN 0.652 nan 8.270 nan 0.000 0.435 356 D N 0.493 120.786 120.400 -0.179 0.000 2.097 356 D HA -0.100 4.540 4.640 -0.001 0.000 0.195 356 D C 2.105 178.271 176.300 -0.224 0.000 0.989 356 D CA 1.536 55.450 54.000 -0.143 0.000 0.827 356 D CB -0.509 40.229 40.800 -0.103 0.000 0.966 356 D HN 0.289 nan 8.370 nan 0.000 0.456 357 L N 0.408 121.423 121.223 -0.345 0.000 2.043 357 L HA -0.261 4.079 4.340 -0.001 0.000 0.212 357 L C 2.414 178.771 176.870 -0.855 0.000 1.075 357 L CA 1.583 56.088 54.840 -0.558 0.000 0.752 357 L CB -0.273 41.419 42.059 -0.611 0.000 0.891 357 L HN 0.242 nan 8.230 nan 0.000 0.432 358 H N -1.774 116.849 119.070 -0.746 0.000 2.357 358 H HA -0.196 4.360 4.556 -0.001 0.000 0.301 358 H C 2.460 177.640 175.328 -0.248 0.000 1.082 358 H CA 1.039 56.737 56.048 -0.583 0.000 1.342 358 H CB 0.082 29.643 29.762 -0.334 0.000 1.389 358 H HN 0.510 nan 8.280 nan 0.000 0.511 359 Q N 1.037 120.804 119.800 -0.055 0.000 2.084 359 Q HA -0.163 4.176 4.340 -0.001 0.000 0.202 359 Q C 2.436 178.447 176.000 0.018 0.000 0.978 359 Q CA 1.721 57.523 55.803 -0.002 0.000 0.844 359 Q CB -0.928 27.803 28.738 -0.012 0.000 0.898 359 Q HN 0.627 nan 8.270 nan 0.000 0.426 360 S N -1.297 114.386 115.700 -0.028 0.000 2.423 360 S HA -0.128 4.341 4.470 -0.001 0.000 0.231 360 S C 1.749 176.471 174.600 0.203 0.000 1.014 360 S CA 1.112 59.343 58.200 0.051 0.000 0.965 360 S CB -0.492 62.723 63.200 0.024 0.000 0.785 360 S HN 0.765 nan 8.310 nan 0.000 0.495 361 W N 2.308 123.634 121.300 0.043 0.000 2.467 361 W HA 0.288 4.948 4.660 -0.001 0.000 0.275 361 W C 2.171 178.697 176.519 0.012 0.000 1.239 361 W CA 0.441 57.801 57.345 0.026 0.000 1.266 361 W CB -1.001 28.473 29.460 0.023 0.000 1.112 361 W HN 0.504 nan 8.180 nan 0.000 0.576 362 K N 1.367 121.907 120.400 0.233 0.000 3.216 362 K HA 0.342 4.662 4.320 -0.001 0.000 0.277 362 K C 0.338 176.996 176.600 0.096 0.000 1.246 362 K CA 0.898 57.265 56.287 0.135 0.000 1.227 362 K CB -1.350 31.209 32.500 0.098 0.000 1.487 362 K HN 0.233 nan 8.250 nan 0.000 0.341 363 T N 0.000 114.613 114.554 0.099 0.000 3.816 363 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 363 T CA 0.000 62.142 62.100 0.069 0.000 1.349 363 T CB 0.000 68.909 68.868 0.069 0.000 0.612 363 T HN 0.000 nan 8.240 nan 0.000 0.658