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 2chg_1_A DATA FIRST_RESID 4 DATA SEQUENCE FEIWVEKYRP RTLDEVVGQD EVIQRLKGYV ERKNIPHLLF SGPPGTGKTA DATA SEQUENCE TAIALARDLF GENWRDNFIE MNASDERGID VVRHKIKEFA RTAPIGGAPF DATA SEQUENCE KIIFLDEADA LTADAQAALR RTMEMYSKSC RFILSCNYVS RIIEPIQSRC DATA SEQUENCE AVFRFKPVPK EAMKKRLLEI CEKEGVKITE DGLEALIYIS GGDFRKAINA DATA SEQUENCE LQGAAAIGEV VDADTIYQIT ATA 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 4 F HA 0.000 nan 4.527 nan 0.000 0.279 4 F C 0.000 175.825 175.800 0.042 0.000 0.967 4 F CA 0.000 58.013 58.000 0.022 0.000 1.383 4 F CB 0.000 39.007 39.000 0.012 0.000 1.145 5 E N 6.339 126.233 120.200 -0.510 0.000 2.343 5 E HA 0.604 4.952 4.350 -0.003 0.000 0.278 5 E C -1.510 174.825 176.600 -0.441 0.000 0.910 5 E CA -0.993 55.165 56.400 -0.404 0.000 0.757 5 E CB 2.331 32.014 29.700 -0.028 0.000 1.218 5 E HN 0.675 nan 8.360 nan 0.000 0.435 6 I N 1.636 121.994 120.570 -0.353 0.000 2.362 6 I HA 0.333 4.502 4.170 -0.003 0.000 0.289 6 I C -0.067 176.135 176.117 0.143 0.000 0.994 6 I CA -0.611 60.608 61.300 -0.135 0.000 1.158 6 I CB 0.722 38.636 38.000 -0.144 0.000 1.315 6 I HN 0.694 nan 8.210 nan 0.000 0.451 7 W N 4.091 125.386 121.300 -0.007 0.000 2.425 7 W HA -0.017 4.643 4.660 -0.001 0.000 0.277 7 W C 2.107 178.696 176.519 0.116 0.000 1.231 7 W CA 0.260 57.677 57.345 0.121 0.000 1.248 7 W CB -0.804 28.793 29.460 0.228 0.000 1.117 7 W HN 0.443 nan 8.180 nan 0.000 0.568 8 V N 0.579 120.653 119.914 0.266 0.000 2.469 8 V HA -0.263 3.855 4.120 -0.003 0.000 0.251 8 V C 2.272 178.420 176.094 0.090 0.000 1.064 8 V CA 1.988 64.385 62.300 0.162 0.000 1.066 8 V CB -0.300 31.594 31.823 0.119 0.000 0.667 8 V HN 0.061 nan 8.190 nan 0.000 0.461 9 E N -0.534 119.700 120.200 0.056 0.000 2.132 9 E HA -0.071 4.278 4.350 -0.003 0.000 0.193 9 E C 2.153 178.703 176.600 -0.084 0.000 0.951 9 E CA 0.469 56.865 56.400 -0.006 0.000 0.843 9 E CB -0.206 29.489 29.700 -0.008 0.000 0.807 9 E HN 0.513 nan 8.360 nan 0.000 0.467 10 K N 0.235 120.547 120.400 -0.146 0.000 2.113 10 K HA -0.166 4.153 4.320 -0.003 0.000 0.208 10 K C 0.662 176.853 176.600 -0.681 0.000 1.047 10 K CA 1.363 57.389 56.287 -0.434 0.000 0.928 10 K CB -0.057 32.113 32.500 -0.549 0.000 0.716 10 K HN 0.113 nan 8.250 nan 0.000 0.446 11 Y N 0.273 120.536 120.300 -0.062 0.000 2.720 11 Y HA 0.208 4.756 4.550 -0.004 0.000 0.277 11 Y C -0.034 175.797 175.900 -0.114 0.000 1.144 11 Y CA -0.820 57.219 58.100 -0.102 0.000 1.221 11 Y CB 0.462 38.853 38.460 -0.116 0.000 1.163 11 Y HN -0.049 nan 8.280 nan 0.000 0.537 12 R N 2.023 122.496 120.500 -0.044 0.000 2.438 12 R HA 0.251 4.590 4.340 -0.003 0.000 0.287 12 R C -2.716 173.511 176.300 -0.122 0.000 1.077 12 R CA -1.549 54.501 56.100 -0.084 0.000 1.034 12 R CB 0.350 30.602 30.300 -0.079 0.000 0.993 12 R HN -0.043 nan 8.270 nan 0.000 0.459 13 P HA -0.022 nan 4.420 nan 0.000 0.261 13 P C -0.560 176.620 177.300 -0.200 0.000 1.173 13 P CA 0.272 63.276 63.100 -0.160 0.000 0.760 13 P CB 0.577 32.178 31.700 -0.164 0.000 0.783 14 R N 0.269 120.658 120.500 -0.186 0.000 2.308 14 R HA 0.229 4.568 4.340 -0.003 0.000 0.202 14 R C 0.695 176.850 176.300 -0.242 0.000 0.898 14 R CA 0.428 56.392 56.100 -0.227 0.000 1.046 14 R CB 0.471 30.675 30.300 -0.160 0.000 1.026 14 R HN 0.430 nan 8.270 nan 0.000 0.512 15 T N -1.429 113.008 114.554 -0.196 0.000 2.853 15 T HA 0.166 4.514 4.350 -0.003 0.000 0.311 15 T C 0.063 174.675 174.700 -0.147 0.000 1.307 15 T CA -0.739 61.258 62.100 -0.170 0.000 1.019 15 T CB 1.012 69.805 68.868 -0.125 0.000 1.264 15 T HN -0.198 nan 8.240 nan 0.000 0.497 16 L N 1.912 123.058 121.223 -0.130 0.000 2.079 16 L HA 0.006 4.344 4.340 -0.003 0.000 0.210 16 L C 2.133 178.946 176.870 -0.094 0.000 1.081 16 L CA 1.858 56.633 54.840 -0.109 0.000 0.752 16 L CB -0.956 41.048 42.059 -0.092 0.000 0.896 16 L HN 0.721 nan 8.230 nan 0.000 0.433 17 D N -0.372 119.978 120.400 -0.084 0.000 2.311 17 D HA -0.174 4.464 4.640 -0.003 0.000 0.212 17 D C 1.920 178.176 176.300 -0.073 0.000 0.972 17 D CA 0.750 54.708 54.000 -0.071 0.000 0.887 17 D CB 0.164 40.928 40.800 -0.061 0.000 0.915 17 D HN 0.496 nan 8.370 nan 0.000 0.497 18 E N -0.034 120.113 120.200 -0.089 0.000 2.442 18 E HA 0.009 4.357 4.350 -0.003 0.000 0.195 18 E C 0.765 177.301 176.600 -0.108 0.000 1.030 18 E CA -0.187 56.157 56.400 -0.095 0.000 0.869 18 E CB 0.861 30.499 29.700 -0.104 0.000 0.857 18 E HN 0.049 nan 8.360 nan 0.000 0.505 19 V N 0.646 120.500 119.914 -0.100 0.000 2.686 19 V HA 0.216 4.334 4.120 -0.003 0.000 0.295 19 V C -0.102 175.958 176.094 -0.057 0.000 1.055 19 V CA -0.343 61.905 62.300 -0.087 0.000 1.050 19 V CB 1.475 33.263 31.823 -0.058 0.000 0.984 19 V HN -0.194 nan 8.190 nan 0.000 0.482 20 V N 5.870 125.767 119.914 -0.029 0.000 2.815 20 V HA 0.798 4.916 4.120 -0.003 0.000 0.314 20 V C 1.164 177.307 176.094 0.082 0.000 1.064 20 V CA 0.607 62.925 62.300 0.030 0.000 0.952 20 V CB 1.375 33.234 31.823 0.061 0.000 1.020 20 V HN 1.691 nan 8.190 nan 0.000 0.439 21 G N 3.362 112.198 108.800 0.060 0.000 2.155 21 G HA2 -0.192 3.767 3.960 -0.003 0.000 0.257 21 G HA3 -0.192 3.767 3.960 -0.003 0.000 0.257 21 G C 0.208 175.110 174.900 0.003 0.000 0.983 21 G CA 0.488 45.620 45.100 0.054 0.000 0.676 21 G HN 0.658 nan 8.290 nan 0.000 0.528 22 Q N -0.092 119.676 119.800 -0.052 0.000 2.139 22 Q HA 0.175 4.513 4.340 -0.003 0.000 0.301 22 Q C 0.576 176.476 176.000 -0.167 0.000 0.874 22 Q CA -0.171 55.535 55.803 -0.163 0.000 1.116 22 Q CB 0.550 29.100 28.738 -0.314 0.000 1.278 22 Q HN 0.381 nan 8.270 nan 0.000 0.426 23 D N 1.526 121.868 120.400 -0.097 0.000 2.133 23 D HA -0.232 4.406 4.640 -0.003 0.000 0.195 23 D C 1.631 177.884 176.300 -0.079 0.000 0.997 23 D CA 1.210 55.164 54.000 -0.078 0.000 0.840 23 D CB 0.389 41.159 40.800 -0.049 0.000 0.947 23 D HN 0.400 nan 8.370 nan 0.000 0.452 24 E N 1.079 121.232 120.200 -0.079 0.000 2.038 24 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 24 E C 2.211 178.785 176.600 -0.043 0.000 1.000 24 E CA 1.032 57.398 56.400 -0.056 0.000 0.803 24 E CB -0.110 29.558 29.700 -0.054 0.000 0.750 24 E HN 0.075 nan 8.360 nan 0.000 0.448 25 V N 1.794 121.644 119.914 -0.106 0.000 2.343 25 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 25 V C 2.607 178.643 176.094 -0.096 0.000 1.051 25 V CA 1.398 63.648 62.300 -0.083 0.000 1.036 25 V CB -0.430 31.115 31.823 -0.463 0.000 0.654 25 V HN 0.325 nan 8.190 nan 0.000 0.451 26 I N -0.301 120.183 120.570 -0.145 0.000 2.252 26 I HA -0.160 4.008 4.170 -0.003 0.000 0.245 26 I C 2.631 178.715 176.117 -0.055 0.000 1.102 26 I CA 1.338 62.571 61.300 -0.112 0.000 1.385 26 I CB -1.330 36.604 38.000 -0.110 0.000 1.064 26 I HN 0.356 nan 8.210 nan 0.000 0.414 27 Q N 0.977 120.753 119.800 -0.041 0.000 2.030 27 Q HA -0.191 4.147 4.340 -0.003 0.000 0.204 27 Q C 2.362 178.354 176.000 -0.014 0.000 0.986 27 Q CA 1.625 57.411 55.803 -0.029 0.000 0.843 27 Q CB -0.680 28.041 28.738 -0.030 0.000 0.904 27 Q HN 0.486 nan 8.270 nan 0.000 0.420 28 R N -0.155 120.365 120.500 0.035 0.000 2.103 28 R HA -0.150 4.188 4.340 -0.003 0.000 0.242 28 R C 2.261 178.616 176.300 0.092 0.000 1.142 28 R CA 1.095 57.245 56.100 0.083 0.000 0.960 28 R CB -0.416 30.068 30.300 0.307 0.000 0.858 28 R HN 0.127 nan 8.270 nan 0.000 0.439 29 L N 1.301 122.600 121.223 0.126 0.000 2.093 29 L HA -0.131 4.207 4.340 -0.003 0.000 0.208 29 L C 1.891 178.815 176.870 0.090 0.000 1.085 29 L CA 1.732 56.650 54.840 0.129 0.000 0.755 29 L CB -0.548 41.476 42.059 -0.059 0.000 0.904 29 L HN 0.075 nan 8.230 nan 0.000 0.435 30 K N -1.053 119.352 120.400 0.008 0.000 2.147 30 K HA -0.104 4.214 4.320 -0.003 0.000 0.205 30 K C 2.012 178.600 176.600 -0.019 0.000 1.049 30 K CA 1.083 57.364 56.287 -0.011 0.000 0.936 30 K CB -0.487 31.994 32.500 -0.032 0.000 0.722 30 K HN 0.441 nan 8.250 nan 0.000 0.446 31 G N 0.113 108.868 108.800 -0.074 0.000 2.422 31 G HA2 -0.229 3.730 3.960 -0.003 0.000 0.218 31 G HA3 -0.229 3.730 3.960 -0.003 0.000 0.218 31 G C 1.058 175.884 174.900 -0.123 0.000 1.140 31 G CA 0.616 45.635 45.100 -0.135 0.000 0.775 31 G HN 0.194 nan 8.290 nan 0.000 0.545 32 Y N 0.482 120.812 120.300 0.051 0.000 2.200 32 Y HA -0.103 4.445 4.550 -0.003 0.000 0.290 32 Y C 3.003 178.927 175.900 0.040 0.000 1.137 32 Y CA 0.895 59.029 58.100 0.058 0.000 1.163 32 Y CB -0.983 37.520 38.460 0.072 0.000 0.988 32 Y HN 0.116 nan 8.280 nan 0.000 0.518 33 V N -0.124 119.885 119.914 0.158 0.000 2.343 33 V HA -0.274 3.845 4.120 -0.003 0.000 0.247 33 V C 1.814 177.940 176.094 0.053 0.000 1.051 33 V CA 2.306 64.650 62.300 0.075 0.000 1.036 33 V CB -0.478 31.351 31.823 0.011 0.000 0.654 33 V HN 0.438 nan 8.190 nan 0.000 0.451 34 E N 0.164 120.385 120.200 0.035 0.000 2.097 34 E HA -0.232 4.116 4.350 -0.003 0.000 0.196 34 E C 2.315 178.939 176.600 0.040 0.000 1.000 34 E CA 1.921 58.333 56.400 0.021 0.000 0.804 34 E CB -0.204 29.495 29.700 -0.001 0.000 0.740 34 E HN 0.607 nan 8.360 nan 0.000 0.454 35 R N 0.233 120.773 120.500 0.068 0.000 2.310 35 R HA 0.079 4.417 4.340 -0.003 0.000 0.202 35 R C 0.043 176.415 176.300 0.120 0.000 0.933 35 R CA 0.136 56.290 56.100 0.090 0.000 1.054 35 R CB 0.147 30.513 30.300 0.110 0.000 0.985 35 R HN 0.032 nan 8.270 nan 0.000 0.489 36 K N 0.614 121.085 120.400 0.118 0.000 3.069 36 K HA -0.223 4.095 4.320 -0.003 0.000 0.267 36 K C -0.638 176.084 176.600 0.203 0.000 1.082 36 K CA 0.744 57.100 56.287 0.116 0.000 0.782 36 K CB -1.226 31.319 32.500 0.074 0.000 1.230 36 K HN 0.217 nan 8.250 nan 0.000 0.488 37 N N 0.131 118.991 118.700 0.267 0.000 2.636 37 N HA 0.551 5.289 4.740 -0.003 0.000 0.261 37 N C -1.633 173.990 175.510 0.188 0.000 1.195 37 N CA -0.830 52.423 53.050 0.339 0.000 0.902 37 N CB 1.285 39.928 38.487 0.260 0.000 1.627 37 N HN 0.192 nan 8.380 nan 0.000 0.491 38 I N -1.085 119.458 120.570 -0.045 0.000 2.828 38 I HA 0.802 4.970 4.170 -0.003 0.000 0.302 38 I C -2.564 173.311 176.117 -0.404 0.000 1.101 38 I CA -2.096 59.002 61.300 -0.338 0.000 1.031 38 I CB 2.669 40.470 38.000 -0.332 0.000 1.231 38 I HN 0.300 nan 8.210 nan 0.000 0.427 39 P HA 0.224 nan 4.420 nan 0.000 0.293 39 P C -0.851 176.258 177.300 -0.318 0.000 1.304 39 P CA -0.173 62.728 63.100 -0.332 0.000 0.767 39 P CB 0.341 31.938 31.700 -0.173 0.000 1.247 40 H N -0.575 118.461 119.070 -0.057 0.000 2.871 40 H HA 0.172 4.727 4.556 -0.003 0.000 0.355 40 H C -0.107 175.232 175.328 0.018 0.000 1.092 40 H CA 0.516 56.566 56.048 0.004 0.000 1.420 40 H CB -0.140 29.660 29.762 0.064 0.000 1.400 40 H HN 0.181 nan 8.280 nan 0.000 0.604 41 L N 2.964 124.274 121.223 0.145 0.000 2.386 41 L HA 0.320 4.659 4.340 -0.003 0.000 0.271 41 L C -0.407 176.521 176.870 0.096 0.000 0.993 41 L CA -0.206 54.715 54.840 0.135 0.000 0.819 41 L CB 1.953 43.978 42.059 -0.056 0.000 1.294 41 L HN 0.429 nan 8.230 nan 0.000 0.414 42 L N 3.910 125.301 121.223 0.280 0.000 2.343 42 L HA 0.524 4.862 4.340 -0.003 0.000 0.278 42 L C -1.294 175.919 176.870 0.570 0.000 0.996 42 L CA -0.241 54.751 54.840 0.254 0.000 0.831 42 L CB 1.006 43.184 42.059 0.198 0.000 1.232 42 L HN 0.471 nan 8.230 nan 0.000 0.413 43 F N 2.802 122.906 119.950 0.257 0.000 2.415 43 F HA 0.310 4.835 4.527 -0.003 0.000 0.348 43 F C 0.471 176.369 175.800 0.164 0.000 1.119 43 F CA -0.702 57.480 58.000 0.304 0.000 1.069 43 F CB 2.170 41.269 39.000 0.164 0.000 1.124 43 F HN 0.389 nan 8.300 nan 0.000 0.472 44 S N 2.776 118.729 115.700 0.421 0.000 2.561 44 S HA 0.878 5.346 4.470 -0.003 0.000 0.303 44 S C -0.412 174.301 174.600 0.187 0.000 1.110 44 S CA -0.288 58.046 58.200 0.223 0.000 1.034 44 S CB 1.510 64.831 63.200 0.202 0.000 1.010 44 S HN 1.043 nan 8.310 nan 0.000 0.482 45 G N 4.048 112.866 108.800 0.029 0.000 2.321 45 G HA2 0.380 4.339 3.960 -0.003 0.000 0.298 45 G HA3 0.380 4.339 3.960 -0.003 0.000 0.298 45 G C -3.638 171.209 174.900 -0.088 0.000 1.385 45 G CA -0.774 44.328 45.100 0.004 0.000 0.856 45 G HN 0.521 nan 8.290 nan 0.000 0.584 46 P HA 0.236 nan 4.420 nan 0.000 0.268 46 P C -2.321 174.961 177.300 -0.030 0.000 1.208 46 P CA -0.680 62.378 63.100 -0.070 0.000 0.777 46 P CB -0.019 31.669 31.700 -0.020 0.000 0.875 47 P HA 0.013 nan 4.420 nan 0.000 0.266 47 P C 0.873 178.188 177.300 0.026 0.000 1.195 47 P CA 0.946 64.050 63.100 0.006 0.000 0.768 47 P CB 0.094 31.804 31.700 0.017 0.000 0.838 48 G N 2.164 110.988 108.800 0.039 0.000 2.148 48 G HA2 -0.296 3.662 3.960 -0.003 0.000 0.254 48 G HA3 -0.296 3.662 3.960 -0.003 0.000 0.254 48 G C 0.777 175.741 174.900 0.106 0.000 0.981 48 G CA 0.681 45.824 45.100 0.072 0.000 0.670 48 G HN 0.672 nan 8.290 nan 0.000 0.528 49 T N -2.367 112.237 114.554 0.084 0.000 3.113 49 T HA 0.433 4.781 4.350 -0.003 0.000 0.256 49 T C 2.028 176.852 174.700 0.206 0.000 1.131 49 T CA 1.411 63.604 62.100 0.156 0.000 1.074 49 T CB 0.421 69.395 68.868 0.177 0.000 0.944 49 T HN 2.158 nan 8.240 nan 0.000 0.516 50 G N 1.242 110.092 108.800 0.084 0.000 2.155 50 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.135 50 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.135 50 G C 0.604 175.447 174.900 -0.095 0.000 1.023 50 G CA 0.070 45.208 45.100 0.064 0.000 0.688 50 G HN 0.470 nan 8.290 nan 0.000 0.499 51 K N -0.257 119.928 120.400 -0.358 0.000 2.025 51 K HA -0.032 4.287 4.320 -0.003 0.000 0.207 51 K C 2.576 179.148 176.600 -0.046 0.000 1.049 51 K CA 1.835 57.815 56.287 -0.513 0.000 0.933 51 K CB -0.267 31.989 32.500 -0.407 0.000 0.714 51 K HN 0.302 nan 8.250 nan 0.000 0.438 52 T N 1.360 115.862 114.554 -0.086 0.000 2.708 52 T HA -0.155 4.193 4.350 -0.003 0.000 0.266 52 T C 2.078 176.626 174.700 -0.255 0.000 1.037 52 T CA 1.415 63.303 62.100 -0.354 0.000 1.146 52 T CB -0.345 68.401 68.868 -0.203 0.000 0.865 52 T HN 0.325 nan 8.240 nan 0.000 0.435 53 A N 1.429 124.171 122.820 -0.130 0.000 1.908 53 A HA -0.171 4.147 4.320 -0.003 0.000 0.218 53 A C 2.605 180.121 177.584 -0.114 0.000 1.181 53 A CA 2.492 54.456 52.037 -0.122 0.000 0.627 53 A CB -1.360 17.587 19.000 -0.089 0.000 0.818 53 A HN 0.573 nan 8.150 nan 0.000 0.445 54 T N -1.531 113.014 114.554 -0.015 0.000 2.904 54 T HA 0.115 4.463 4.350 -0.003 0.000 0.267 54 T C 1.880 176.630 174.700 0.084 0.000 1.059 54 T CA 1.732 63.854 62.100 0.036 0.000 1.137 54 T CB -0.443 68.485 68.868 0.100 0.000 0.879 54 T HN 0.563 nan 8.240 nan 0.000 0.467 55 A N 1.139 124.048 122.820 0.148 0.000 1.902 55 A HA 0.123 4.442 4.320 -0.003 0.000 0.217 55 A C 2.351 179.822 177.584 -0.189 0.000 1.181 55 A CA 1.478 53.573 52.037 0.096 0.000 0.623 55 A CB -0.740 18.232 19.000 -0.048 0.000 0.818 55 A HN 0.630 nan 8.150 nan 0.000 0.443 56 I N -0.463 119.892 120.570 -0.359 0.000 2.286 56 I HA -0.217 3.951 4.170 -0.003 0.000 0.245 56 I C 2.946 178.646 176.117 -0.695 0.000 1.104 56 I CA 0.929 61.810 61.300 -0.698 0.000 1.397 56 I CB -0.267 37.414 38.000 -0.532 0.000 1.072 56 I HN 0.344 nan 8.210 nan 0.000 0.417 57 A N 0.683 123.242 122.820 -0.436 0.000 1.933 57 A HA -0.186 4.132 4.320 -0.003 0.000 0.218 57 A C 2.377 179.767 177.584 -0.324 0.000 1.175 57 A CA 1.275 53.088 52.037 -0.373 0.000 0.628 57 A CB -0.775 18.082 19.000 -0.238 0.000 0.814 57 A HN 0.419 nan 8.150 nan 0.000 0.444 58 L N -0.661 120.419 121.223 -0.239 0.000 2.017 58 L HA -0.199 4.140 4.340 -0.003 0.000 0.208 58 L C 2.903 179.601 176.870 -0.287 0.000 1.073 58 L CA 1.814 56.545 54.840 -0.181 0.000 0.745 58 L CB -0.725 41.299 42.059 -0.058 0.000 0.894 58 L HN 0.445 nan 8.230 nan 0.000 0.432 59 A N -0.019 122.574 122.820 -0.378 0.000 1.908 59 A HA -0.250 4.069 4.320 -0.003 0.000 0.218 59 A C 2.253 179.618 177.584 -0.366 0.000 1.181 59 A CA 1.693 53.485 52.037 -0.409 0.000 0.627 59 A CB -0.508 18.221 19.000 -0.451 0.000 0.818 59 A HN 0.453 nan 8.150 nan 0.000 0.445 60 R N -0.568 119.602 120.500 -0.550 0.000 2.075 60 R HA -0.095 4.244 4.340 -0.003 0.000 0.232 60 R C 1.630 177.784 176.300 -0.243 0.000 1.126 60 R CA 1.374 57.171 56.100 -0.506 0.000 0.963 60 R CB -0.370 29.465 30.300 -0.775 0.000 0.858 60 R HN 0.461 nan 8.270 nan 0.000 0.435 61 D N 0.785 121.034 120.400 -0.251 0.000 2.117 61 D HA -0.120 4.519 4.640 -0.003 0.000 0.197 61 D C 2.003 178.220 176.300 -0.139 0.000 0.987 61 D CA 1.026 54.931 54.000 -0.160 0.000 0.829 61 D CB -0.114 40.601 40.800 -0.140 0.000 0.961 61 D HN 0.151 nan 8.370 nan 0.000 0.460 62 L N -0.751 120.328 121.223 -0.240 0.000 2.017 62 L HA -0.102 4.236 4.340 -0.003 0.000 0.208 62 L C 2.006 178.769 176.870 -0.178 0.000 1.073 62 L CA 1.120 55.771 54.840 -0.315 0.000 0.745 62 L CB -0.283 41.385 42.059 -0.651 0.000 0.894 62 L HN 0.025 nan 8.230 nan 0.000 0.432 63 F N -1.142 118.820 119.950 0.021 0.000 2.704 63 F HA 0.309 4.833 4.527 -0.004 0.000 0.304 63 F C 1.577 177.416 175.800 0.065 0.000 1.094 63 F CA -0.028 57.997 58.000 0.042 0.000 1.275 63 F CB 0.367 39.439 39.000 0.120 0.000 1.073 63 F HN 0.192 nan 8.300 nan 0.000 0.586 64 G N 2.096 111.019 108.800 0.204 0.000 2.598 64 G HA2 -0.343 3.616 3.960 -0.003 0.000 0.244 64 G HA3 -0.343 3.616 3.960 -0.003 0.000 0.244 64 G C 0.858 175.908 174.900 0.251 0.000 1.302 64 G CA 0.217 45.410 45.100 0.154 0.000 0.903 64 G HN 0.457 nan 8.290 nan 0.000 0.575 65 E N 0.208 120.522 120.200 0.191 0.000 2.338 65 E HA -0.092 4.256 4.350 -0.003 0.000 0.197 65 E C 1.425 178.160 176.600 0.226 0.000 1.007 65 E CA 1.448 57.987 56.400 0.232 0.000 0.849 65 E CB -0.299 29.472 29.700 0.117 0.000 0.774 65 E HN 0.605 nan 8.360 nan 0.000 0.506 66 N N 1.294 120.088 118.700 0.156 0.000 2.327 66 N HA 0.040 4.778 4.740 -0.003 0.000 0.231 66 N C 1.041 176.559 175.510 0.013 0.000 1.130 66 N CA -0.050 53.012 53.050 0.020 0.000 0.845 66 N CB -0.021 38.458 38.487 -0.013 0.000 1.073 66 N HN 0.404 nan 8.380 nan 0.000 0.496 67 W N 1.196 122.552 121.300 0.092 0.000 2.350 67 W HA -0.135 4.522 4.660 -0.005 0.000 0.289 67 W C 1.004 177.635 176.519 0.187 0.000 1.215 67 W CA 0.429 57.897 57.345 0.205 0.000 1.236 67 W CB -0.698 28.858 29.460 0.160 0.000 1.130 67 W HN 0.099 nan 8.180 nan 0.000 0.541 68 R N 0.866 120.875 120.500 -0.818 0.000 2.152 68 R HA -0.135 4.204 4.340 -0.003 0.000 0.232 68 R C 1.677 177.878 176.300 -0.165 0.000 1.117 68 R CA 1.810 57.519 56.100 -0.653 0.000 0.981 68 R CB -0.430 29.359 30.300 -0.851 0.000 0.870 68 R HN 0.062 nan 8.270 nan 0.000 0.451 69 D N 0.217 120.525 120.400 -0.154 0.000 2.218 69 D HA -0.111 4.527 4.640 -0.003 0.000 0.204 69 D C 0.708 176.990 176.300 -0.030 0.000 0.976 69 D CA 1.133 55.078 54.000 -0.091 0.000 0.853 69 D CB -0.064 40.656 40.800 -0.134 0.000 0.939 69 D HN 0.178 nan 8.370 nan 0.000 0.481 70 N N -0.848 117.846 118.700 -0.009 0.000 2.291 70 N HA 0.101 4.839 4.740 -0.003 0.000 0.244 70 N C -0.877 174.917 175.510 0.474 0.000 1.216 70 N CA -0.217 52.828 53.050 -0.009 0.000 0.879 70 N CB 1.186 39.284 38.487 -0.649 0.000 1.167 70 N HN 0.091 nan 8.380 nan 0.000 0.515 71 F N 0.924 121.098 119.950 0.373 0.000 2.581 71 F HA 0.600 5.126 4.527 -0.002 0.000 0.311 71 F C -1.510 174.317 175.800 0.044 0.000 1.113 71 F CA -0.891 57.316 58.000 0.346 0.000 0.935 71 F CB 1.796 41.085 39.000 0.481 0.000 1.232 71 F HN -0.225 nan 8.300 nan 0.000 0.445 72 I N 4.421 124.446 120.570 -0.908 0.000 2.769 72 I HA 0.407 4.575 4.170 -0.003 0.000 0.298 72 I C -1.516 174.079 176.117 -0.871 0.000 1.128 72 I CA -0.491 60.267 61.300 -0.904 0.000 1.031 72 I CB 2.329 39.559 38.000 -1.284 0.000 1.235 72 I HN 0.668 nan 8.210 nan 0.000 0.423 73 E N 7.498 127.431 120.200 -0.446 0.000 2.183 73 E HA 0.623 4.971 4.350 -0.003 0.000 0.271 73 E C -1.139 175.400 176.600 -0.101 0.000 0.919 73 E CA -0.731 55.579 56.400 -0.149 0.000 0.781 73 E CB 2.118 31.856 29.700 0.065 0.000 1.140 73 E HN 0.484 nan 8.360 nan 0.000 0.402 74 M N 0.628 120.193 119.600 -0.058 0.000 2.622 74 M HA 0.502 4.980 4.480 -0.003 0.000 0.276 74 M C -1.165 175.113 176.300 -0.037 0.000 1.265 74 M CA -1.078 54.192 55.300 -0.051 0.000 0.850 74 M CB 1.943 34.491 32.600 -0.087 0.000 1.720 74 M HN 0.148 nan 8.290 nan 0.000 0.465 75 N N 0.736 119.423 118.700 -0.022 0.000 2.422 75 N HA 0.445 5.183 4.740 -0.003 0.000 0.266 75 N C 0.341 175.827 175.510 -0.040 0.000 1.007 75 N CA 0.244 53.279 53.050 -0.025 0.000 0.941 75 N CB 2.045 40.533 38.487 0.003 0.000 1.115 75 N HN 0.877 nan 8.380 nan 0.000 0.492 76 A N 2.501 125.283 122.820 -0.063 0.000 2.067 76 A HA -0.095 4.223 4.320 -0.003 0.000 0.219 76 A C 1.503 179.068 177.584 -0.032 0.000 1.158 76 A CA 1.293 53.297 52.037 -0.055 0.000 0.661 76 A CB -0.229 18.724 19.000 -0.077 0.000 0.801 76 A HN 0.680 nan 8.150 nan 0.000 0.452 77 S N -0.140 115.546 115.700 -0.024 0.000 2.618 77 S HA 0.194 4.662 4.470 -0.003 0.000 0.242 77 S C -0.087 174.510 174.600 -0.005 0.000 0.972 77 S CA -0.084 58.109 58.200 -0.012 0.000 1.004 77 S CB -0.844 62.352 63.200 -0.006 0.000 0.778 77 S HN 0.440 nan 8.310 nan 0.000 0.459 78 D N 1.898 122.294 120.400 -0.006 0.000 2.583 78 D HA -0.069 4.569 4.640 -0.003 0.000 0.232 78 D C 0.992 177.292 176.300 -0.000 0.000 1.128 78 D CA 0.427 54.426 54.000 -0.001 0.000 0.859 78 D CB 0.501 41.301 40.800 -0.001 0.000 1.169 78 D HN 0.427 nan 8.370 nan 0.000 0.481 79 E N 2.177 122.378 120.200 0.002 0.000 2.463 79 E HA -0.145 4.203 4.350 -0.003 0.000 0.201 79 E C 1.062 177.662 176.600 -0.000 0.000 1.045 79 E CA 0.515 56.915 56.400 0.001 0.000 0.872 79 E CB 0.267 29.968 29.700 0.002 0.000 0.797 79 E HN 0.399 nan 8.360 nan 0.000 0.538 80 R N -0.768 119.731 120.500 -0.000 0.000 2.362 80 R HA 0.197 4.536 4.340 -0.003 0.000 0.227 80 R C 0.254 176.553 176.300 -0.001 0.000 0.905 80 R CA 0.379 56.478 56.100 -0.002 0.000 1.067 80 R CB 1.291 31.589 30.300 -0.003 0.000 1.078 80 R HN 0.141 nan 8.270 nan 0.000 0.516 81 G N 0.578 109.378 108.800 -0.000 0.000 2.662 81 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.686 81 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.686 81 G C 0.191 175.092 174.900 0.003 0.000 1.271 81 G CA -0.421 44.679 45.100 -0.000 0.000 0.816 81 G HN 0.116 nan 8.290 nan 0.000 0.608 82 I N 0.150 120.721 120.570 0.001 0.000 2.423 82 I HA -0.020 4.148 4.170 -0.003 0.000 0.254 82 I C 1.957 178.084 176.117 0.016 0.000 1.151 82 I CA 2.599 63.900 61.300 0.001 0.000 1.421 82 I CB -0.166 37.829 38.000 -0.008 0.000 1.079 82 I HN 0.538 nan 8.210 nan 0.000 0.431 83 D N -0.488 119.924 120.400 0.020 0.000 2.224 83 D HA -0.101 4.537 4.640 -0.003 0.000 0.205 83 D C 2.382 178.719 176.300 0.062 0.000 0.965 83 D CA 1.051 55.074 54.000 0.039 0.000 0.852 83 D CB -0.140 40.676 40.800 0.027 0.000 0.947 83 D HN 0.254 nan 8.370 nan 0.000 0.494 84 V N 0.258 120.197 119.914 0.041 0.000 2.270 84 V HA -0.208 3.910 4.120 -0.003 0.000 0.245 84 V C 2.525 178.667 176.094 0.080 0.000 1.043 84 V CA 1.072 63.402 62.300 0.051 0.000 1.014 84 V CB -0.470 31.364 31.823 0.019 0.000 0.645 84 V HN 0.084 nan 8.190 nan 0.000 0.447 85 V N -0.178 119.764 119.914 0.047 0.000 2.324 85 V HA -0.331 3.787 4.120 -0.003 0.000 0.250 85 V C 2.549 178.676 176.094 0.055 0.000 1.060 85 V CA 2.488 64.810 62.300 0.036 0.000 1.042 85 V CB -0.807 31.022 31.823 0.010 0.000 0.650 85 V HN 0.429 nan 8.190 nan 0.000 0.450 86 R N -1.248 119.292 120.500 0.066 0.000 2.096 86 R HA -0.153 4.185 4.340 -0.003 0.000 0.235 86 R C 2.488 178.848 176.300 0.100 0.000 1.127 86 R CA 1.344 57.492 56.100 0.080 0.000 0.968 86 R CB -0.424 29.919 30.300 0.071 0.000 0.861 86 R HN 0.679 nan 8.270 nan 0.000 0.440 87 H N 0.846 119.939 119.070 0.038 0.000 2.326 87 H HA -0.082 4.473 4.556 -0.003 0.000 0.301 87 H C 1.457 176.804 175.328 0.032 0.000 1.081 87 H CA 1.742 57.813 56.048 0.038 0.000 1.334 87 H CB 0.257 30.035 29.762 0.027 0.000 1.385 87 H HN 0.107 nan 8.280 nan 0.000 0.504 88 K N 0.243 120.697 120.400 0.090 0.000 2.089 88 K HA -0.167 4.151 4.320 -0.003 0.000 0.210 88 K C 2.420 179.009 176.600 -0.019 0.000 1.048 88 K CA 1.742 58.047 56.287 0.029 0.000 0.926 88 K CB -0.099 32.422 32.500 0.035 0.000 0.714 88 K HN 0.336 nan 8.250 nan 0.000 0.448 89 I N 1.210 121.780 120.570 -0.001 0.000 2.226 89 I HA -0.287 3.882 4.170 -0.003 0.000 0.245 89 I C 2.668 178.716 176.117 -0.115 0.000 1.100 89 I CA 1.166 62.474 61.300 0.013 0.000 1.374 89 I CB -0.276 37.798 38.000 0.123 0.000 1.057 89 I HN 0.194 nan 8.210 nan 0.000 0.413 90 K N 0.898 121.213 120.400 -0.142 0.000 2.032 90 K HA -0.238 4.081 4.320 -0.003 0.000 0.209 90 K C 2.061 178.517 176.600 -0.240 0.000 1.048 90 K CA 1.568 57.723 56.287 -0.219 0.000 0.927 90 K CB 0.010 32.451 32.500 -0.097 0.000 0.712 90 K HN 0.130 nan 8.250 nan 0.000 0.441 91 E N 0.307 120.373 120.200 -0.224 0.000 2.058 91 E HA -0.186 4.162 4.350 -0.003 0.000 0.194 91 E C 1.736 178.295 176.600 -0.069 0.000 0.997 91 E CA 1.000 57.312 56.400 -0.147 0.000 0.801 91 E CB -0.438 29.191 29.700 -0.118 0.000 0.746 91 E HN 0.351 nan 8.360 nan 0.000 0.450 92 F N 0.965 120.803 119.950 -0.188 0.000 2.186 92 F HA -0.090 4.435 4.527 -0.003 0.000 0.299 92 F C 2.082 177.761 175.800 -0.202 0.000 1.090 92 F CA 1.428 59.326 58.000 -0.170 0.000 1.307 92 F CB -0.252 38.649 39.000 -0.165 0.000 1.019 92 F HN -0.006 nan 8.300 nan 0.000 0.489 93 A N 0.730 123.366 122.820 -0.305 0.000 2.067 93 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 93 A C 2.025 179.409 177.584 -0.333 0.000 1.156 93 A CA 1.241 53.002 52.037 -0.461 0.000 0.683 93 A CB -0.632 17.826 19.000 -0.903 0.000 0.808 93 A HN 0.517 nan 8.150 nan 0.000 0.455 94 R N 0.587 120.940 120.500 -0.246 0.000 2.275 94 R HA 0.035 4.373 4.340 -0.003 0.000 0.199 94 R C 0.547 176.782 176.300 -0.108 0.000 0.989 94 R CA 1.156 57.190 56.100 -0.110 0.000 1.016 94 R CB -1.380 28.890 30.300 -0.050 0.000 0.918 94 R HN 0.328 nan 8.270 nan 0.000 0.473 95 T N -1.493 112.956 114.554 -0.174 0.000 2.913 95 T HA 0.719 5.067 4.350 -0.003 0.000 0.287 95 T C 0.468 175.061 174.700 -0.178 0.000 1.008 95 T CA -0.563 61.441 62.100 -0.158 0.000 1.067 95 T CB 1.602 70.367 68.868 -0.170 0.000 0.996 95 T HN 0.302 nan 8.240 nan 0.000 0.513 96 A N 2.999 125.742 122.820 -0.128 0.000 2.406 96 A HA 0.521 4.840 4.320 -0.003 0.000 0.243 96 A C -2.127 175.359 177.584 -0.164 0.000 1.082 96 A CA -1.313 50.655 52.037 -0.115 0.000 0.786 96 A CB -1.006 17.948 19.000 -0.078 0.000 1.029 96 A HN 0.709 nan 8.150 nan 0.000 0.495 97 P HA 0.179 nan 4.420 nan 0.000 0.267 97 P C -0.644 176.547 177.300 -0.180 0.000 1.200 97 P CA 0.390 63.371 63.100 -0.198 0.000 0.772 97 P CB 0.274 31.871 31.700 -0.172 0.000 0.855 98 I N 1.107 121.553 120.570 -0.207 0.000 2.499 98 I HA 0.361 4.530 4.170 -0.003 0.000 0.296 98 I C 1.387 177.409 176.117 -0.158 0.000 0.992 98 I CA 0.029 61.232 61.300 -0.162 0.000 1.297 98 I CB 0.615 38.523 38.000 -0.152 0.000 1.410 98 I HN 0.638 nan 8.210 nan 0.000 0.507 99 G N 3.851 112.584 108.800 -0.112 0.000 2.179 99 G HA2 -0.169 3.790 3.960 -0.003 0.000 0.257 99 G HA3 -0.169 3.790 3.960 -0.003 0.000 0.257 99 G C 0.969 175.816 174.900 -0.088 0.000 1.010 99 G CA 0.514 45.559 45.100 -0.091 0.000 0.736 99 G HN 1.597 nan 8.290 nan 0.000 0.513 100 G N -1.687 107.057 108.800 -0.094 0.000 2.162 100 G HA2 0.151 4.109 3.960 -0.003 0.000 0.260 100 G HA3 0.151 4.109 3.960 -0.003 0.000 0.260 100 G C 0.950 175.792 174.900 -0.097 0.000 0.976 100 G CA 1.137 46.190 45.100 -0.078 0.000 0.655 100 G HN 2.349 nan 8.290 nan 0.000 0.533 101 A N 0.646 123.371 122.820 -0.159 0.000 2.520 101 A HA 0.565 4.884 4.320 -0.003 0.000 0.235 101 A C 0.279 177.738 177.584 -0.208 0.000 1.065 101 A CA 0.163 52.069 52.037 -0.218 0.000 0.764 101 A CB 0.434 19.134 19.000 -0.501 0.000 1.002 101 A HN 0.201 nan 8.150 nan 0.000 0.502 102 P HA 0.047 nan 4.420 nan 0.000 0.221 102 P C -0.130 177.124 177.300 -0.077 0.000 1.150 102 P CA 1.230 64.203 63.100 -0.211 0.000 0.800 102 P CB -0.165 31.359 31.700 -0.293 0.000 0.787 103 F N -2.882 117.146 119.950 0.129 0.000 2.817 103 F HA 0.650 5.176 4.527 -0.002 0.000 0.317 103 F C -0.746 175.110 175.800 0.093 0.000 1.168 103 F CA -1.882 56.179 58.000 0.102 0.000 0.911 103 F CB 0.641 39.725 39.000 0.141 0.000 1.337 103 F HN -0.494 nan 8.300 nan 0.000 0.464 104 K N 0.940 121.563 120.400 0.373 0.000 2.166 104 K HA 0.781 5.100 4.320 -0.003 0.000 0.245 104 K C -1.317 175.583 176.600 0.500 0.000 0.967 104 K CA -0.649 55.830 56.287 0.319 0.000 0.863 104 K CB 2.397 34.894 32.500 -0.006 0.000 1.107 104 K HN 0.586 nan 8.250 nan 0.000 0.436 105 I N 2.787 123.710 120.570 0.590 0.000 2.378 105 I HA 0.346 4.514 4.170 -0.003 0.000 0.291 105 I C -0.691 175.475 176.117 0.081 0.000 0.992 105 I CA -0.712 60.821 61.300 0.390 0.000 1.154 105 I CB 1.305 39.679 38.000 0.624 0.000 1.315 105 I HN 0.355 nan 8.210 nan 0.000 0.448 106 I N 6.320 126.786 120.570 -0.173 0.000 2.354 106 I HA 0.249 4.417 4.170 -0.003 0.000 0.286 106 I C -0.622 175.395 176.117 -0.167 0.000 1.007 106 I CA -0.479 60.623 61.300 -0.329 0.000 1.167 106 I CB 1.091 38.833 38.000 -0.431 0.000 1.320 106 I HN 0.391 nan 8.210 nan 0.000 0.458 107 F N 7.971 127.692 119.950 -0.381 0.000 2.411 107 F HA 0.527 5.053 4.527 -0.002 0.000 0.355 107 F C -0.802 174.911 175.800 -0.145 0.000 1.117 107 F CA -0.401 57.474 58.000 -0.207 0.000 1.139 107 F CB 0.590 39.492 39.000 -0.163 0.000 1.120 107 F HN 0.252 nan 8.300 nan 0.000 0.493 108 L N 6.371 127.195 121.223 -0.666 0.000 2.295 108 L HA 0.290 4.629 4.340 -0.003 0.000 0.281 108 L C -0.520 175.924 176.870 -0.709 0.000 1.018 108 L CA -0.771 53.776 54.840 -0.487 0.000 0.841 108 L CB 1.006 42.929 42.059 -0.226 0.000 1.218 108 L HN 0.544 nan 8.230 nan 0.000 0.424 109 D N 2.753 122.842 120.400 -0.520 0.000 2.313 109 D HA 0.100 4.738 4.640 -0.003 0.000 0.247 109 D C 0.333 176.536 176.300 -0.161 0.000 1.094 109 D CA 0.184 53.988 54.000 -0.325 0.000 0.925 109 D CB 0.817 41.616 40.800 -0.003 0.000 1.188 109 D HN 0.534 nan 8.370 nan 0.000 0.430 110 E N 0.654 120.795 120.200 -0.098 0.000 2.360 110 E HA -0.285 4.064 4.350 -0.003 0.000 0.238 110 E C 0.614 177.180 176.600 -0.057 0.000 1.186 110 E CA 0.423 56.794 56.400 -0.047 0.000 0.719 110 E CB -1.310 28.381 29.700 -0.016 0.000 1.236 110 E HN 0.472 nan 8.360 nan 0.000 0.386 111 A N 1.198 123.965 122.820 -0.087 0.000 2.070 111 A HA -0.216 4.102 4.320 -0.003 0.000 0.220 111 A C 1.786 179.349 177.584 -0.035 0.000 1.159 111 A CA 1.684 53.676 52.037 -0.075 0.000 0.656 111 A CB -0.142 18.798 19.000 -0.100 0.000 0.800 111 A HN 0.487 nan 8.150 nan 0.000 0.453 112 D N -0.271 120.123 120.400 -0.010 0.000 2.363 112 D HA 0.190 4.828 4.640 -0.003 0.000 0.226 112 D C 1.281 177.595 176.300 0.022 0.000 1.020 112 D CA 0.860 54.871 54.000 0.019 0.000 0.892 112 D CB -0.272 40.562 40.800 0.056 0.000 0.900 112 D HN 0.340 nan 8.370 nan 0.000 0.531 113 A N 0.277 123.103 122.820 0.010 0.000 2.238 113 A HA 0.207 4.526 4.320 -0.003 0.000 0.208 113 A C 1.168 178.752 177.584 0.001 0.000 1.177 113 A CA -0.262 51.781 52.037 0.011 0.000 0.804 113 A CB -0.338 18.668 19.000 0.009 0.000 0.823 113 A HN 0.236 nan 8.150 nan 0.000 0.482 114 L N 1.807 123.026 121.223 -0.008 0.000 2.380 114 L HA 0.181 4.519 4.340 -0.003 0.000 0.273 114 L C 1.242 178.107 176.870 -0.008 0.000 1.138 114 L CA -0.426 54.407 54.840 -0.013 0.000 0.832 114 L CB 0.850 42.894 42.059 -0.025 0.000 1.124 114 L HN 0.416 nan 8.230 nan 0.000 0.454 115 T N -0.123 114.426 114.554 -0.008 0.000 2.855 115 T HA 0.076 4.425 4.350 -0.003 0.000 0.322 115 T C 1.269 175.961 174.700 -0.012 0.000 1.088 115 T CA -0.081 62.014 62.100 -0.008 0.000 1.104 115 T CB 1.054 69.917 68.868 -0.008 0.000 0.996 115 T HN 0.692 nan 8.240 nan 0.000 0.549 116 A N 1.333 124.146 122.820 -0.011 0.000 2.070 116 A HA -0.069 4.249 4.320 -0.003 0.000 0.220 116 A C 2.045 179.618 177.584 -0.018 0.000 1.159 116 A CA 1.525 53.553 52.037 -0.014 0.000 0.656 116 A CB -0.740 18.253 19.000 -0.011 0.000 0.800 116 A HN 0.924 nan 8.150 nan 0.000 0.453 117 D N 0.280 120.670 120.400 -0.016 0.000 2.085 117 D HA -0.034 4.604 4.640 -0.003 0.000 0.199 117 D C 2.346 178.633 176.300 -0.022 0.000 0.981 117 D CA 1.532 55.522 54.000 -0.017 0.000 0.834 117 D CB -0.635 40.157 40.800 -0.013 0.000 0.992 117 D HN 0.388 nan 8.370 nan 0.000 0.457 118 A N 1.176 123.984 122.820 -0.021 0.000 1.917 118 A HA -0.270 4.048 4.320 -0.003 0.000 0.219 118 A C 2.134 179.695 177.584 -0.038 0.000 1.182 118 A CA 1.691 53.713 52.037 -0.025 0.000 0.633 118 A CB -0.766 18.221 19.000 -0.021 0.000 0.819 118 A HN 0.248 nan 8.150 nan 0.000 0.448 119 Q N -0.987 118.790 119.800 -0.039 0.000 2.124 119 Q HA -0.117 4.221 4.340 -0.003 0.000 0.202 119 Q C 2.441 178.404 176.000 -0.062 0.000 0.977 119 Q CA 1.288 57.060 55.803 -0.053 0.000 0.850 119 Q CB -0.348 28.365 28.738 -0.042 0.000 0.901 119 Q HN 0.722 nan 8.270 nan 0.000 0.429 120 A N 1.070 123.861 122.820 -0.048 0.000 1.898 120 A HA -0.087 4.231 4.320 -0.003 0.000 0.216 120 A C 2.299 179.849 177.584 -0.056 0.000 1.181 120 A CA 1.429 53.436 52.037 -0.050 0.000 0.620 120 A CB -0.766 18.213 19.000 -0.036 0.000 0.819 120 A HN 0.391 nan 8.150 nan 0.000 0.442 121 A N -0.084 122.709 122.820 -0.046 0.000 1.859 121 A HA -0.160 4.159 4.320 -0.003 0.000 0.217 121 A C 2.140 179.687 177.584 -0.062 0.000 1.198 121 A CA 1.969 53.981 52.037 -0.042 0.000 0.629 121 A CB -0.926 18.058 19.000 -0.026 0.000 0.830 121 A HN 0.865 nan 8.150 nan 0.000 0.446 122 L N -0.233 120.944 121.223 -0.076 0.000 2.081 122 L HA -0.172 4.166 4.340 -0.003 0.000 0.212 122 L C 2.411 179.167 176.870 -0.190 0.000 1.080 122 L CA 2.327 57.094 54.840 -0.122 0.000 0.754 122 L CB -0.575 41.410 42.059 -0.124 0.000 0.893 122 L HN 0.443 nan 8.230 nan 0.000 0.433 123 R N -0.862 119.543 120.500 -0.160 0.000 2.148 123 R HA -0.110 4.228 4.340 -0.003 0.000 0.227 123 R C 2.370 178.569 176.300 -0.169 0.000 1.103 123 R CA 0.938 56.927 56.100 -0.185 0.000 0.983 123 R CB -0.036 30.187 30.300 -0.129 0.000 0.874 123 R HN 0.423 nan 8.270 nan 0.000 0.451 124 R N -0.748 119.679 120.500 -0.122 0.000 2.075 124 R HA -0.080 4.258 4.340 -0.003 0.000 0.230 124 R C 2.204 178.434 176.300 -0.117 0.000 1.140 124 R CA 2.198 58.237 56.100 -0.101 0.000 0.928 124 R CB -0.568 29.691 30.300 -0.067 0.000 0.834 124 R HN 0.172 nan 8.270 nan 0.000 0.429 125 T N 1.478 115.980 114.554 -0.087 0.000 2.685 125 T HA -0.250 4.098 4.350 -0.003 0.000 0.268 125 T C 1.859 176.529 174.700 -0.049 0.000 1.034 125 T CA 1.829 63.928 62.100 -0.001 0.000 1.149 125 T CB -0.177 68.727 68.868 0.060 0.000 0.860 125 T HN 0.225 nan 8.240 nan 0.000 0.449 126 M N 0.464 119.840 119.600 -0.373 0.000 2.108 126 M HA -0.122 4.356 4.480 -0.003 0.000 0.261 126 M C 2.499 178.645 176.300 -0.257 0.000 1.066 126 M CA 1.467 56.328 55.300 -0.731 0.000 1.107 126 M CB -0.276 31.767 32.600 -0.928 0.000 1.356 126 M HN 0.133 nan 8.290 nan 0.000 0.406 127 E N -0.128 119.967 120.200 -0.176 0.000 2.072 127 E HA -0.150 4.198 4.350 -0.003 0.000 0.190 127 E C 1.833 178.389 176.600 -0.073 0.000 0.982 127 E CA 1.102 57.455 56.400 -0.079 0.000 0.803 127 E CB -0.373 29.279 29.700 -0.081 0.000 0.755 127 E HN 0.403 nan 8.360 nan 0.000 0.453 128 M N -0.394 119.100 119.600 -0.177 0.000 2.255 128 M HA -0.204 4.274 4.480 -0.003 0.000 0.259 128 M C 0.651 176.620 176.300 -0.551 0.000 1.071 128 M CA 1.577 56.630 55.300 -0.411 0.000 1.074 128 M CB -0.118 32.117 32.600 -0.609 0.000 1.384 128 M HN 0.077 nan 8.290 nan 0.000 0.415 129 Y N -2.184 118.200 120.300 0.139 0.000 2.682 129 Y HA 0.325 4.874 4.550 -0.002 0.000 0.251 129 Y C 1.740 177.797 175.900 0.261 0.000 1.172 129 Y CA -0.371 57.849 58.100 0.201 0.000 1.186 129 Y CB -0.144 38.472 38.460 0.259 0.000 1.216 129 Y HN 0.010 nan 8.280 nan 0.000 0.540 130 S N 0.178 116.076 115.700 0.330 0.000 2.440 130 S HA -0.180 4.288 4.470 -0.003 0.000 0.238 130 S C 1.889 176.628 174.600 0.232 0.000 1.010 130 S CA 1.410 59.842 58.200 0.388 0.000 0.972 130 S CB -0.016 63.387 63.200 0.339 0.000 0.774 130 S HN 0.443 nan 8.310 nan 0.000 0.501 131 K N 0.953 121.461 120.400 0.181 0.000 2.166 131 K HA 0.054 4.373 4.320 -0.003 0.000 0.201 131 K C 2.384 179.078 176.600 0.157 0.000 1.052 131 K CA 1.164 57.531 56.287 0.133 0.000 0.969 131 K CB 0.032 32.596 32.500 0.106 0.000 0.761 131 K HN 0.410 nan 8.250 nan 0.000 0.459 132 S N -1.062 114.749 115.700 0.184 0.000 2.470 132 S HA 0.114 4.583 4.470 -0.003 0.000 0.222 132 S C 0.725 175.433 174.600 0.180 0.000 1.024 132 S CA -0.461 57.841 58.200 0.170 0.000 0.931 132 S CB 0.063 63.346 63.200 0.138 0.000 0.791 132 S HN 0.087 nan 8.310 nan 0.000 0.513 133 C N 2.323 121.726 119.300 0.172 0.000 2.614 133 C HA 0.784 5.242 4.460 -0.003 0.000 0.320 133 C C -0.294 174.718 174.990 0.036 0.000 1.200 133 C CA -1.031 58.028 59.018 0.068 0.000 1.700 133 C CB 1.547 29.232 27.740 -0.091 0.000 2.275 133 C HN 0.388 nan 8.230 nan 0.000 0.492 134 R N 1.200 121.639 120.500 -0.102 0.000 2.562 134 R HA 0.590 4.929 4.340 -0.003 0.000 0.298 134 R C -1.570 174.676 176.300 -0.090 0.000 0.961 134 R CA -0.389 55.675 56.100 -0.061 0.000 0.881 134 R CB 1.123 31.203 30.300 -0.366 0.000 1.159 134 R HN 0.611 nan 8.270 nan 0.000 0.450 135 F N 2.556 122.687 119.950 0.302 0.000 2.421 135 F HA 0.516 5.042 4.527 -0.002 0.000 0.337 135 F C 0.713 176.516 175.800 0.005 0.000 1.105 135 F CA -0.655 57.384 58.000 0.065 0.000 1.049 135 F CB 1.245 40.187 39.000 -0.098 0.000 1.139 135 F HN 0.212 nan 8.300 nan 0.000 0.479 136 I N 5.053 125.661 120.570 0.063 0.000 2.382 136 I HA 0.314 4.483 4.170 -0.003 0.000 0.285 136 I C -0.870 175.112 176.117 -0.225 0.000 1.007 136 I CA -0.422 60.807 61.300 -0.119 0.000 1.142 136 I CB 1.078 39.007 38.000 -0.118 0.000 1.289 136 I HN 0.333 nan 8.210 nan 0.000 0.453 137 L N 4.746 125.846 121.223 -0.206 0.000 2.309 137 L HA 0.512 4.851 4.340 -0.003 0.000 0.282 137 L C 0.241 176.970 176.870 -0.234 0.000 1.036 137 L CA -0.388 54.305 54.840 -0.245 0.000 0.806 137 L CB 1.699 43.686 42.059 -0.120 0.000 1.220 137 L HN 0.521 nan 8.230 nan 0.000 0.429 138 S N 1.720 117.226 115.700 -0.323 0.000 2.509 138 S HA 0.756 5.224 4.470 -0.003 0.000 0.297 138 S C -0.552 174.013 174.600 -0.058 0.000 1.118 138 S CA -0.538 57.589 58.200 -0.121 0.000 1.074 138 S CB 1.050 64.178 63.200 -0.120 0.000 1.038 138 S HN 0.824 nan 8.310 nan 0.000 0.498 139 C N 2.769 122.077 119.300 0.014 0.000 3.239 139 C HA 0.595 5.054 4.460 -0.003 0.000 0.317 139 C C 0.777 175.763 174.990 -0.007 0.000 1.310 139 C CA -0.853 58.173 59.018 0.013 0.000 1.371 139 C CB 0.195 27.958 27.740 0.039 0.000 1.714 139 C HN 0.938 nan 8.230 nan 0.000 0.473 140 N N -0.892 117.787 118.700 -0.036 0.000 2.368 140 N HA 0.178 4.916 4.740 -0.003 0.000 0.176 140 N C -0.952 174.299 175.510 -0.432 0.000 1.021 140 N CA 0.835 53.761 53.050 -0.207 0.000 0.888 140 N CB 0.109 38.483 38.487 -0.188 0.000 0.995 140 N HN 0.735 nan 8.380 nan 0.000 0.437 141 Y N -0.426 119.906 120.300 0.054 0.000 2.354 141 Y HA 0.217 4.766 4.550 -0.002 0.000 0.330 141 Y C 0.831 176.763 175.900 0.053 0.000 1.011 141 Y CA -0.979 57.154 58.100 0.054 0.000 1.099 141 Y CB 1.497 39.981 38.460 0.040 0.000 1.179 141 Y HN -0.284 nan 8.280 nan 0.000 0.442 142 V N 0.313 120.346 119.914 0.197 0.000 2.317 142 V HA -0.338 3.780 4.120 -0.003 0.000 0.251 142 V C 1.976 178.141 176.094 0.118 0.000 1.065 142 V CA 2.501 64.884 62.300 0.139 0.000 1.049 142 V CB -0.883 31.012 31.823 0.119 0.000 0.651 142 V HN 0.900 nan 8.190 nan 0.000 0.450 143 S N 0.437 116.217 115.700 0.133 0.000 2.469 143 S HA -0.192 4.276 4.470 -0.003 0.000 0.238 143 S C 1.900 176.536 174.600 0.061 0.000 0.998 143 S CA 1.318 59.564 58.200 0.077 0.000 0.957 143 S CB -0.439 62.790 63.200 0.049 0.000 0.764 143 S HN 0.557 nan 8.310 nan 0.000 0.514 144 R N 0.150 120.706 120.500 0.093 0.000 2.310 144 R HA 0.372 4.710 4.340 -0.003 0.000 0.202 144 R C -0.256 176.073 176.300 0.048 0.000 0.933 144 R CA 0.128 56.269 56.100 0.069 0.000 1.054 144 R CB 0.113 30.474 30.300 0.102 0.000 0.985 144 R HN 0.374 nan 8.270 nan 0.000 0.489 145 I N 2.316 122.915 120.570 0.049 0.000 2.359 145 I HA 0.196 4.365 4.170 -0.003 0.000 0.294 145 I C 0.661 176.787 176.117 0.016 0.000 0.987 145 I CA -1.596 59.720 61.300 0.026 0.000 1.225 145 I CB 0.986 39.005 38.000 0.032 0.000 1.366 145 I HN 0.063 nan 8.210 nan 0.000 0.466 146 I N 2.504 123.074 120.570 -0.000 0.000 2.813 146 I HA 0.074 4.242 4.170 -0.003 0.000 0.287 146 I C 1.402 177.517 176.117 -0.003 0.000 1.196 146 I CA -0.080 61.217 61.300 -0.005 0.000 1.421 146 I CB 0.741 38.732 38.000 -0.016 0.000 1.365 146 I HN 0.627 nan 8.210 nan 0.000 0.591 147 E N 5.724 125.924 120.200 -0.000 0.000 2.070 147 E HA -0.173 4.176 4.350 -0.003 0.000 0.197 147 E C -0.577 176.022 176.600 -0.002 0.000 1.004 147 E CA 2.136 58.538 56.400 0.003 0.000 0.805 147 E CB -1.424 28.278 29.700 0.003 0.000 0.744 147 E HN 0.690 nan 8.360 nan 0.000 0.451 148 P HA -0.109 nan 4.420 nan 0.000 0.219 148 P C 1.444 178.729 177.300 -0.025 0.000 1.146 148 P CA 1.199 64.288 63.100 -0.018 0.000 0.808 148 P CB -0.078 31.605 31.700 -0.028 0.000 0.779 149 I N -1.300 119.252 120.570 -0.029 0.000 2.339 149 I HA -0.158 4.011 4.170 -0.003 0.000 0.245 149 I C 2.467 178.582 176.117 -0.004 0.000 1.096 149 I CA 0.922 62.200 61.300 -0.038 0.000 1.408 149 I CB -0.649 37.318 38.000 -0.055 0.000 1.092 149 I HN -0.107 nan 8.210 nan 0.000 0.423 150 Q N 0.723 120.528 119.800 0.010 0.000 2.133 150 Q HA -0.233 4.106 4.340 -0.003 0.000 0.208 150 Q C 2.286 178.305 176.000 0.032 0.000 0.991 150 Q CA 2.265 58.085 55.803 0.029 0.000 0.867 150 Q CB -0.247 28.508 28.738 0.029 0.000 0.911 150 Q HN 0.596 nan 8.270 nan 0.000 0.417 151 S N -0.500 115.213 115.700 0.022 0.000 2.527 151 S HA 0.076 4.545 4.470 -0.003 0.000 0.222 151 S C 1.586 176.207 174.600 0.036 0.000 0.985 151 S CA 0.099 58.315 58.200 0.026 0.000 0.921 151 S CB 0.201 63.411 63.200 0.017 0.000 0.772 151 S HN 0.099 nan 8.310 nan 0.000 0.529 152 R N 0.349 120.872 120.500 0.038 0.000 2.297 152 R HA 0.391 4.730 4.340 -0.003 0.000 0.197 152 R C -0.207 176.160 176.300 0.112 0.000 0.943 152 R CA -0.565 55.574 56.100 0.065 0.000 1.038 152 R CB -1.029 29.289 30.300 0.031 0.000 0.957 152 R HN 0.447 nan 8.270 nan 0.000 0.484 153 C N -0.133 119.223 119.300 0.094 0.000 2.507 153 C HA 0.779 5.237 4.460 -0.003 0.000 0.319 153 C C 0.222 175.276 174.990 0.105 0.000 1.208 153 C CA -1.800 57.293 59.018 0.125 0.000 1.619 153 C CB 1.518 29.333 27.740 0.125 0.000 2.230 153 C HN 0.434 nan 8.230 nan 0.000 0.492 154 A N 2.402 125.302 122.820 0.132 0.000 2.450 154 A HA 0.525 4.843 4.320 -0.003 0.000 0.255 154 A C -0.180 177.474 177.584 0.116 0.000 1.096 154 A CA 0.071 52.171 52.037 0.105 0.000 0.778 154 A CB 0.068 19.196 19.000 0.214 0.000 1.031 154 A HN 0.774 nan 8.150 nan 0.000 0.494 155 V N 2.670 122.518 119.914 -0.109 0.000 2.472 155 V HA 0.556 4.675 4.120 -0.003 0.000 0.290 155 V C -0.750 175.128 176.094 -0.360 0.000 1.037 155 V CA -0.101 62.181 62.300 -0.030 0.000 0.908 155 V CB 0.843 32.669 31.823 0.006 0.000 0.985 155 V HN 0.673 nan 8.190 nan 0.000 0.454 156 F N 3.120 123.230 119.950 0.267 0.000 2.579 156 F HA 0.577 5.103 4.527 -0.002 0.000 0.325 156 F C 0.307 176.228 175.800 0.202 0.000 1.162 156 F CA -0.708 57.398 58.000 0.177 0.000 0.946 156 F CB 1.751 40.840 39.000 0.149 0.000 1.211 156 F HN 0.263 nan 8.300 nan 0.000 0.447 157 R N 3.125 123.740 120.500 0.193 0.000 2.215 157 R HA 0.465 4.804 4.340 -0.003 0.000 0.336 157 R C -1.226 175.148 176.300 0.122 0.000 0.996 157 R CA -0.593 55.620 56.100 0.189 0.000 0.847 157 R CB 0.823 31.181 30.300 0.097 0.000 1.127 157 R HN 0.357 nan 8.270 nan 0.000 0.465 158 F N 2.142 122.107 119.950 0.025 0.000 2.389 158 F HA 0.299 4.825 4.527 -0.003 0.000 0.337 158 F C 0.942 176.743 175.800 0.002 0.000 1.112 158 F CA -0.065 57.933 58.000 -0.003 0.000 1.192 158 F CB 0.803 39.795 39.000 -0.014 0.000 1.185 158 F HN 0.079 nan 8.300 nan 0.000 0.552 159 K N 2.558 123.039 120.400 0.136 0.000 2.281 159 K HA 0.439 4.757 4.320 -0.003 0.000 0.242 159 K C -2.694 173.963 176.600 0.095 0.000 0.971 159 K CA -2.048 54.289 56.287 0.084 0.000 0.834 159 K CB 1.414 33.934 32.500 0.033 0.000 1.181 159 K HN 0.177 nan 8.250 nan 0.000 0.435 160 P HA -0.092 nan 4.420 nan 0.000 0.264 160 P C -0.248 177.080 177.300 0.048 0.000 1.183 160 P CA -0.169 62.962 63.100 0.052 0.000 0.763 160 P CB 0.344 32.063 31.700 0.033 0.000 0.807 161 V N 4.782 124.723 119.914 0.046 0.000 2.488 161 V HA 0.370 4.489 4.120 -0.003 0.000 0.277 161 V C -2.238 173.849 176.094 -0.013 0.000 1.046 161 V CA -1.862 60.462 62.300 0.039 0.000 0.986 161 V CB 0.142 32.028 31.823 0.105 0.000 0.989 161 V HN 0.422 nan 8.190 nan 0.000 0.475 162 P HA 0.219 nan 4.420 nan 0.000 0.272 162 P C 0.575 177.855 177.300 -0.032 0.000 1.223 162 P CA -0.361 62.733 63.100 -0.010 0.000 0.784 162 P CB 0.592 32.295 31.700 0.005 0.000 0.923 163 K N 1.588 121.969 120.400 -0.032 0.000 2.113 163 K HA -0.257 4.061 4.320 -0.003 0.000 0.208 163 K C 1.214 177.797 176.600 -0.029 0.000 1.047 163 K CA 1.763 58.025 56.287 -0.041 0.000 0.928 163 K CB -0.029 32.459 32.500 -0.019 0.000 0.716 163 K HN 0.296 nan 8.250 nan 0.000 0.446 164 E N 0.356 120.551 120.200 -0.010 0.000 2.077 164 E HA -0.139 4.210 4.350 -0.003 0.000 0.193 164 E C 1.817 178.427 176.600 0.017 0.000 0.989 164 E CA 1.443 57.845 56.400 0.003 0.000 0.800 164 E CB -0.291 29.412 29.700 0.006 0.000 0.746 164 E HN 0.470 nan 8.360 nan 0.000 0.452 165 A N 0.462 123.298 122.820 0.026 0.000 1.897 165 A HA -0.110 4.208 4.320 -0.003 0.000 0.215 165 A C 2.196 179.860 177.584 0.134 0.000 1.181 165 A CA 1.511 53.595 52.037 0.078 0.000 0.620 165 A CB -0.499 18.556 19.000 0.092 0.000 0.821 165 A HN 0.284 nan 8.150 nan 0.000 0.443 166 M N -0.529 119.073 119.600 0.004 0.000 2.117 166 M HA -0.176 4.302 4.480 -0.003 0.000 0.262 166 M C 2.205 178.519 176.300 0.024 0.000 1.065 166 M CA 2.264 57.491 55.300 -0.122 0.000 1.114 166 M CB -0.199 32.125 32.600 -0.460 0.000 1.361 166 M HN 0.451 nan 8.290 nan 0.000 0.408 167 K N 0.407 120.807 120.400 0.000 0.000 2.032 167 K HA -0.271 4.047 4.320 -0.003 0.000 0.209 167 K C 2.095 178.718 176.600 0.038 0.000 1.048 167 K CA 2.041 58.337 56.287 0.015 0.000 0.927 167 K CB -0.233 32.269 32.500 0.003 0.000 0.712 167 K HN 0.333 nan 8.250 nan 0.000 0.441 168 K N 0.219 120.647 120.400 0.047 0.000 2.097 168 K HA -0.193 4.125 4.320 -0.003 0.000 0.205 168 K C 2.255 178.882 176.600 0.044 0.000 1.050 168 K CA 1.224 57.533 56.287 0.036 0.000 0.938 168 K CB -0.057 32.462 32.500 0.032 0.000 0.718 168 K HN -0.056 nan 8.250 nan 0.000 0.442 169 R N 1.142 121.704 120.500 0.105 0.000 2.073 169 R HA 0.026 4.364 4.340 -0.003 0.000 0.229 169 R C 2.142 178.481 176.300 0.066 0.000 1.120 169 R CA 1.296 57.456 56.100 0.099 0.000 0.967 169 R CB -0.628 29.805 30.300 0.222 0.000 0.862 169 R HN 0.265 nan 8.270 nan 0.000 0.436 170 L N 0.004 121.299 121.223 0.119 0.000 2.083 170 L HA -0.163 4.175 4.340 -0.003 0.000 0.209 170 L C 2.300 179.162 176.870 -0.014 0.000 1.083 170 L CA 1.173 56.051 54.840 0.064 0.000 0.752 170 L CB -0.496 41.610 42.059 0.079 0.000 0.899 170 L HN 0.198 nan 8.230 nan 0.000 0.433 171 L N -0.389 120.827 121.223 -0.010 0.000 2.042 171 L HA -0.239 4.100 4.340 -0.003 0.000 0.210 171 L C 2.550 179.374 176.870 -0.076 0.000 1.076 171 L CA 1.417 56.236 54.840 -0.035 0.000 0.749 171 L CB -0.514 41.534 42.059 -0.019 0.000 0.893 171 L HN 0.288 nan 8.230 nan 0.000 0.432 172 E N 0.251 120.401 120.200 -0.084 0.000 2.058 172 E HA -0.248 4.101 4.350 -0.003 0.000 0.194 172 E C 2.233 178.693 176.600 -0.232 0.000 0.997 172 E CA 1.427 57.754 56.400 -0.123 0.000 0.801 172 E CB -0.155 29.485 29.700 -0.099 0.000 0.746 172 E HN 0.476 nan 8.360 nan 0.000 0.450 173 I N 0.535 120.911 120.570 -0.323 0.000 2.226 173 I HA -0.311 3.858 4.170 -0.003 0.000 0.245 173 I C 2.408 178.224 176.117 -0.502 0.000 1.100 173 I CA 0.598 61.515 61.300 -0.639 0.000 1.374 173 I CB -0.259 37.368 38.000 -0.620 0.000 1.057 173 I HN 0.270 nan 8.210 nan 0.000 0.413 174 C N 0.349 119.498 119.300 -0.251 0.000 2.413 174 C HA -0.153 4.305 4.460 -0.003 0.000 0.276 174 C C 2.792 177.696 174.990 -0.143 0.000 1.236 174 C CA 0.724 59.656 59.018 -0.144 0.000 1.735 174 C CB -0.919 26.788 27.740 -0.055 0.000 2.031 174 C HN 0.479 nan 8.230 nan 0.000 0.474 175 E N 0.900 121.018 120.200 -0.136 0.000 2.038 175 E HA -0.227 4.121 4.350 -0.003 0.000 0.195 175 E C 2.097 178.624 176.600 -0.122 0.000 1.000 175 E CA 1.489 57.827 56.400 -0.105 0.000 0.803 175 E CB -0.222 29.425 29.700 -0.089 0.000 0.750 175 E HN 0.497 nan 8.360 nan 0.000 0.448 176 K N 0.467 120.758 120.400 -0.182 0.000 2.097 176 K HA -0.113 4.206 4.320 -0.003 0.000 0.206 176 K C 1.732 178.233 176.600 -0.165 0.000 1.049 176 K CA 1.022 57.212 56.287 -0.160 0.000 0.933 176 K CB 0.148 32.532 32.500 -0.193 0.000 0.717 176 K HN -0.003 nan 8.250 nan 0.000 0.442 177 E N -1.046 118.994 120.200 -0.266 0.000 2.474 177 E HA 0.110 4.459 4.350 -0.003 0.000 0.195 177 E C 0.447 177.008 176.600 -0.064 0.000 1.039 177 E CA 0.533 56.796 56.400 -0.229 0.000 0.881 177 E CB 0.777 30.134 29.700 -0.572 0.000 0.970 177 E HN 0.388 nan 8.360 nan 0.000 0.486 178 G N 1.717 110.482 108.800 -0.059 0.000 2.249 178 G HA2 -0.282 3.677 3.960 -0.003 0.000 0.273 178 G HA3 -0.282 3.677 3.960 -0.003 0.000 0.273 178 G C 0.406 175.318 174.900 0.020 0.000 1.036 178 G CA 0.463 45.556 45.100 -0.012 0.000 0.824 178 G HN 0.151 nan 8.290 nan 0.000 0.504 179 V N -0.337 119.590 119.914 0.021 0.000 2.530 179 V HA 0.384 4.502 4.120 -0.003 0.000 0.282 179 V C 0.701 176.812 176.094 0.029 0.000 1.048 179 V CA -0.027 62.309 62.300 0.061 0.000 0.997 179 V CB 1.448 33.331 31.823 0.101 0.000 0.987 179 V HN 0.367 nan 8.190 nan 0.000 0.477 180 K N 5.046 125.465 120.400 0.032 0.000 2.240 180 K HA 0.655 4.974 4.320 -0.003 0.000 0.271 180 K C -0.707 175.903 176.600 0.017 0.000 1.018 180 K CA -0.085 56.213 56.287 0.017 0.000 0.874 180 K CB 1.674 34.183 32.500 0.015 0.000 1.098 180 K HN 0.642 nan 8.250 nan 0.000 0.458 181 I N 2.127 122.703 120.570 0.010 0.000 2.582 181 I HA 0.307 4.475 4.170 -0.003 0.000 0.292 181 I C -0.018 176.098 176.117 -0.002 0.000 1.066 181 I CA -0.424 60.879 61.300 0.005 0.000 1.053 181 I CB 1.814 39.820 38.000 0.009 0.000 1.241 181 I HN 0.759 nan 8.210 nan 0.000 0.421 182 T N 1.449 115.999 114.554 -0.007 0.000 2.754 182 T HA 0.201 4.549 4.350 -0.003 0.000 0.286 182 T C 0.929 175.623 174.700 -0.010 0.000 0.997 182 T CA -0.026 62.069 62.100 -0.008 0.000 0.982 182 T CB 1.239 70.100 68.868 -0.010 0.000 1.027 182 T HN 0.766 nan 8.240 nan 0.000 0.529 183 E N 0.142 120.337 120.200 -0.009 0.000 2.051 183 E HA -0.184 4.165 4.350 -0.003 0.000 0.192 183 E C 1.671 178.264 176.600 -0.013 0.000 0.991 183 E CA 1.717 58.112 56.400 -0.009 0.000 0.799 183 E CB -0.424 29.272 29.700 -0.008 0.000 0.748 183 E HN 0.822 nan 8.360 nan 0.000 0.449 184 D N -1.018 119.373 120.400 -0.016 0.000 2.183 184 D HA -0.019 4.620 4.640 -0.003 0.000 0.203 184 D C 1.860 178.137 176.300 -0.038 0.000 0.969 184 D CA 1.299 55.286 54.000 -0.021 0.000 0.842 184 D CB -0.441 40.349 40.800 -0.017 0.000 0.957 184 D HN 0.295 nan 8.370 nan 0.000 0.484 185 G N 0.625 109.401 108.800 -0.041 0.000 2.418 185 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.217 185 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.217 185 G C 1.603 176.477 174.900 -0.044 0.000 1.158 185 G CA 0.371 45.435 45.100 -0.060 0.000 0.771 185 G HN 0.347 nan 8.290 nan 0.000 0.545 186 L N 0.091 121.301 121.223 -0.022 0.000 2.093 186 L HA -0.031 4.308 4.340 -0.003 0.000 0.208 186 L C 2.841 179.711 176.870 -0.001 0.000 1.085 186 L CA 1.322 56.157 54.840 -0.008 0.000 0.755 186 L CB -0.234 41.823 42.059 -0.004 0.000 0.904 186 L HN 0.196 nan 8.230 nan 0.000 0.435 187 E N 0.103 120.302 120.200 -0.003 0.000 2.110 187 E HA -0.186 4.162 4.350 -0.003 0.000 0.193 187 E C 2.131 178.759 176.600 0.047 0.000 0.988 187 E CA 1.272 57.679 56.400 0.013 0.000 0.804 187 E CB -0.175 29.524 29.700 -0.003 0.000 0.745 187 E HN 0.550 nan 8.360 nan 0.000 0.458 188 A N 1.227 124.054 122.820 0.011 0.000 1.898 188 A HA -0.150 4.168 4.320 -0.003 0.000 0.216 188 A C 2.249 179.874 177.584 0.068 0.000 1.181 188 A CA 1.226 53.280 52.037 0.029 0.000 0.620 188 A CB -0.608 18.247 19.000 -0.241 0.000 0.819 188 A HN 0.241 nan 8.150 nan 0.000 0.442 189 L N 0.065 121.289 121.223 0.001 0.000 2.017 189 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 189 L C 2.254 179.140 176.870 0.027 0.000 1.073 189 L CA 1.850 56.693 54.840 0.005 0.000 0.745 189 L CB -0.568 41.491 42.059 -0.000 0.000 0.894 189 L HN 0.434 nan 8.230 nan 0.000 0.432 190 I N -1.537 119.055 120.570 0.036 0.000 2.151 190 I HA -0.398 3.771 4.170 -0.003 0.000 0.243 190 I C 2.415 178.582 176.117 0.083 0.000 1.080 190 I CA 2.048 63.365 61.300 0.028 0.000 1.339 190 I CB -0.536 37.476 38.000 0.019 0.000 1.039 190 I HN 0.415 nan 8.210 nan 0.000 0.409 191 Y N 1.202 121.503 120.300 0.002 0.000 2.069 191 Y HA -0.355 4.193 4.550 -0.003 0.000 0.278 191 Y C 2.446 178.369 175.900 0.038 0.000 1.175 191 Y CA 1.762 59.880 58.100 0.030 0.000 1.134 191 Y CB -0.123 38.380 38.460 0.072 0.000 0.965 191 Y HN 0.006 nan 8.280 nan 0.000 0.498 192 I N 0.851 121.339 120.570 -0.137 0.000 2.361 192 I HA -0.304 3.865 4.170 -0.003 0.000 0.251 192 I C 2.781 178.825 176.117 -0.122 0.000 1.133 192 I CA 1.708 62.884 61.300 -0.207 0.000 1.413 192 I CB -0.697 37.266 38.000 -0.062 0.000 1.073 192 I HN 0.483 nan 8.210 nan 0.000 0.424 193 S N 0.547 116.205 115.700 -0.069 0.000 2.383 193 S HA -0.116 4.353 4.470 -0.003 0.000 0.229 193 S C 2.021 176.582 174.600 -0.066 0.000 1.030 193 S CA 0.903 59.066 58.200 -0.061 0.000 1.002 193 S CB -1.189 61.962 63.200 -0.082 0.000 0.829 193 S HN 0.640 nan 8.310 nan 0.000 0.467 194 G N 0.822 109.580 108.800 -0.070 0.000 2.203 194 G HA2 0.078 4.036 3.960 -0.003 0.000 0.263 194 G HA3 0.078 4.036 3.960 -0.003 0.000 0.263 194 G C 1.193 176.067 174.900 -0.043 0.000 1.012 194 G CA 0.704 45.774 45.100 -0.050 0.000 0.749 194 G HN 1.934 nan 8.290 nan 0.000 0.512 195 G N -1.189 107.568 108.800 -0.072 0.000 2.175 195 G HA2 -0.158 3.800 3.960 -0.003 0.000 0.244 195 G HA3 -0.158 3.800 3.960 -0.003 0.000 0.244 195 G C -0.041 174.793 174.900 -0.111 0.000 0.982 195 G CA 0.885 45.927 45.100 -0.097 0.000 0.641 195 G HN 1.426 nan 8.290 nan 0.000 0.527 196 D N -1.017 119.334 120.400 -0.082 0.000 2.392 196 D HA 0.635 5.273 4.640 -0.003 0.000 0.228 196 D C 1.202 177.509 176.300 0.012 0.000 1.074 196 D CA -0.793 53.198 54.000 -0.015 0.000 0.838 196 D CB 0.213 41.022 40.800 0.015 0.000 1.067 196 D HN 0.023 nan 8.370 nan 0.000 0.511 197 F N 2.323 122.293 119.950 0.033 0.000 2.171 197 F HA -0.086 4.440 4.527 -0.002 0.000 0.300 197 F C 2.499 178.327 175.800 0.047 0.000 1.090 197 F CA 0.711 58.735 58.000 0.039 0.000 1.293 197 F CB 0.076 39.100 39.000 0.040 0.000 1.013 197 F HN 0.410 nan 8.300 nan 0.000 0.486 198 R N 1.009 121.652 120.500 0.238 0.000 2.073 198 R HA -0.211 4.127 4.340 -0.003 0.000 0.234 198 R C 2.297 178.669 176.300 0.120 0.000 1.134 198 R CA 1.875 58.069 56.100 0.158 0.000 0.952 198 R CB -0.387 29.983 30.300 0.116 0.000 0.850 198 R HN 0.152 nan 8.270 nan 0.000 0.433 199 K N -0.135 120.318 120.400 0.088 0.000 2.032 199 K HA -0.154 4.164 4.320 -0.003 0.000 0.209 199 K C 1.994 178.628 176.600 0.056 0.000 1.048 199 K CA 1.592 57.911 56.287 0.054 0.000 0.927 199 K CB -0.217 32.297 32.500 0.024 0.000 0.712 199 K HN 0.320 nan 8.250 nan 0.000 0.441 200 A N 1.168 124.028 122.820 0.066 0.000 1.877 200 A HA -0.134 4.184 4.320 -0.003 0.000 0.216 200 A C 2.087 179.739 177.584 0.113 0.000 1.186 200 A CA 1.514 53.590 52.037 0.066 0.000 0.620 200 A CB -0.540 18.485 19.000 0.040 0.000 0.822 200 A HN 0.338 nan 8.150 nan 0.000 0.443 201 I N -0.079 120.595 120.570 0.174 0.000 2.315 201 I HA -0.220 3.948 4.170 -0.003 0.000 0.248 201 I C 2.150 178.360 176.117 0.156 0.000 1.117 201 I CA 0.918 62.346 61.300 0.214 0.000 1.404 201 I CB -0.427 37.730 38.000 0.263 0.000 1.071 201 I HN 0.274 nan 8.210 nan 0.000 0.419 202 N N 1.260 120.021 118.700 0.101 0.000 2.084 202 N HA -0.145 4.594 4.740 -0.003 0.000 0.190 202 N C 1.934 177.439 175.510 -0.008 0.000 1.030 202 N CA 1.761 54.833 53.050 0.036 0.000 0.849 202 N CB -0.381 38.131 38.487 0.041 0.000 1.012 202 N HN 0.351 nan 8.380 nan 0.000 0.423 203 A N 0.747 123.576 122.820 0.015 0.000 1.933 203 A HA -0.083 4.236 4.320 -0.003 0.000 0.218 203 A C 2.222 179.799 177.584 -0.012 0.000 1.175 203 A CA 0.949 52.984 52.037 -0.003 0.000 0.628 203 A CB -0.643 18.362 19.000 0.008 0.000 0.814 203 A HN 0.270 nan 8.150 nan 0.000 0.444 204 L N -0.202 121.039 121.223 0.030 0.000 2.056 204 L HA -0.169 4.170 4.340 -0.003 0.000 0.207 204 L C 2.465 179.313 176.870 -0.036 0.000 1.078 204 L CA 2.641 57.521 54.840 0.067 0.000 0.749 204 L CB -0.700 41.467 42.059 0.179 0.000 0.901 204 L HN 0.598 nan 8.230 nan 0.000 0.433 205 Q N -0.806 118.862 119.800 -0.221 0.000 2.084 205 Q HA -0.143 4.195 4.340 -0.003 0.000 0.202 205 Q C 2.055 177.759 176.000 -0.494 0.000 0.978 205 Q CA 1.674 56.979 55.803 -0.831 0.000 0.844 205 Q CB -0.477 27.635 28.738 -1.044 0.000 0.898 205 Q HN 0.614 nan 8.270 nan 0.000 0.426 206 G N 0.207 108.854 108.800 -0.256 0.000 2.418 206 G HA2 -0.235 3.723 3.960 -0.003 0.000 0.217 206 G HA3 -0.235 3.723 3.960 -0.003 0.000 0.217 206 G C 1.444 176.281 174.900 -0.105 0.000 1.158 206 G CA 0.808 45.817 45.100 -0.152 0.000 0.771 206 G HN 0.494 nan 8.290 nan 0.000 0.545 207 A N 0.990 123.762 122.820 -0.079 0.000 1.930 207 A HA 0.349 4.668 4.320 -0.003 0.000 0.217 207 A C 2.722 180.290 177.584 -0.027 0.000 1.175 207 A CA 2.052 54.065 52.037 -0.039 0.000 0.627 207 A CB -0.559 18.429 19.000 -0.021 0.000 0.815 207 A HN 0.726 nan 8.150 nan 0.000 0.443 208 A N -0.448 122.349 122.820 -0.039 0.000 2.016 208 A HA 0.347 4.665 4.320 -0.003 0.000 0.217 208 A C 2.323 179.907 177.584 -0.000 0.000 1.162 208 A CA 1.417 53.469 52.037 0.025 0.000 0.662 208 A CB -0.674 18.419 19.000 0.155 0.000 0.812 208 A HN 0.944 nan 8.150 nan 0.000 0.450 209 A N 0.128 122.905 122.820 -0.072 0.000 2.067 209 A HA -0.004 4.315 4.320 -0.003 0.000 0.219 209 A C 1.931 179.507 177.584 -0.013 0.000 1.158 209 A CA 1.139 53.146 52.037 -0.050 0.000 0.661 209 A CB -0.604 18.342 19.000 -0.090 0.000 0.801 209 A HN 0.503 nan 8.150 nan 0.000 0.452 210 I N -1.025 119.538 120.570 -0.012 0.000 2.335 210 I HA -0.183 3.985 4.170 -0.003 0.000 0.251 210 I C 1.989 178.113 176.117 0.012 0.000 1.129 210 I CA 1.309 62.609 61.300 0.000 0.000 1.402 210 I CB -0.332 37.668 38.000 -0.001 0.000 1.069 210 I HN 0.521 nan 8.210 nan 0.000 0.424 211 G N 0.137 108.950 108.800 0.022 0.000 2.176 211 G HA2 -0.167 3.791 3.960 -0.003 0.000 0.232 211 G HA3 -0.167 3.791 3.960 -0.003 0.000 0.232 211 G C 0.098 175.016 174.900 0.030 0.000 0.986 211 G CA -0.122 44.997 45.100 0.032 0.000 0.643 211 G HN 0.334 nan 8.290 nan 0.000 0.522 212 E N -0.541 119.674 120.200 0.025 0.000 2.334 212 E HA 0.599 4.947 4.350 -0.003 0.000 0.256 212 E C 0.508 177.120 176.600 0.021 0.000 0.958 212 E CA -0.943 55.470 56.400 0.021 0.000 0.821 212 E CB 1.144 30.853 29.700 0.015 0.000 1.269 212 E HN 0.210 nan 8.360 nan 0.000 0.413 213 V N 1.384 121.308 119.914 0.016 0.000 2.584 213 V HA -0.048 4.070 4.120 -0.003 0.000 0.303 213 V C 0.211 176.309 176.094 0.008 0.000 1.035 213 V CA 0.240 62.547 62.300 0.013 0.000 1.172 213 V CB 0.119 31.947 31.823 0.008 0.000 0.896 213 V HN 0.282 nan 8.190 nan 0.000 0.486 214 V N 6.520 126.439 119.914 0.008 0.000 2.432 214 V HA 0.349 4.468 4.120 -0.003 0.000 0.271 214 V C 0.140 176.224 176.094 -0.016 0.000 1.046 214 V CA -0.370 61.929 62.300 -0.003 0.000 0.945 214 V CB 1.223 33.050 31.823 0.008 0.000 0.992 214 V HN 1.132 nan 8.190 nan 0.000 0.471 215 D N 4.421 124.802 120.400 -0.031 0.000 2.758 215 D HA 0.584 5.223 4.640 -0.003 0.000 0.262 215 D C 0.941 177.182 176.300 -0.097 0.000 1.113 215 D CA -0.074 53.898 54.000 -0.046 0.000 1.114 215 D CB 1.403 42.187 40.800 -0.027 0.000 1.363 215 D HN 0.350 nan 8.370 nan 0.000 0.617 216 A N -0.286 122.462 122.820 -0.119 0.000 1.930 216 A HA -0.145 4.174 4.320 -0.003 0.000 0.217 216 A C 1.558 178.939 177.584 -0.340 0.000 1.175 216 A CA 1.695 53.571 52.037 -0.268 0.000 0.627 216 A CB -0.867 18.029 19.000 -0.175 0.000 0.815 216 A HN 0.574 nan 8.150 nan 0.000 0.443 217 D N -0.650 119.695 120.400 -0.091 0.000 2.123 217 D HA -0.153 4.485 4.640 -0.003 0.000 0.196 217 D C 2.160 178.453 176.300 -0.011 0.000 0.992 217 D CA 2.053 56.064 54.000 0.019 0.000 0.833 217 D CB -0.631 40.198 40.800 0.048 0.000 0.954 217 D HN 0.533 nan 8.370 nan 0.000 0.455 218 T N 0.398 114.925 114.554 -0.044 0.000 2.788 218 T HA -0.127 4.221 4.350 -0.003 0.000 0.268 218 T C 2.036 176.704 174.700 -0.054 0.000 1.044 218 T CA 0.655 62.736 62.100 -0.032 0.000 1.139 218 T CB -0.096 68.760 68.868 -0.022 0.000 0.867 218 T HN -0.063 nan 8.240 nan 0.000 0.454 219 I N 0.475 120.962 120.570 -0.138 0.000 2.179 219 I HA -0.082 4.086 4.170 -0.003 0.000 0.242 219 I C 2.307 178.373 176.117 -0.084 0.000 1.088 219 I CA 1.490 62.691 61.300 -0.165 0.000 1.357 219 I CB -1.620 36.213 38.000 -0.280 0.000 1.051 219 I HN 0.322 nan 8.210 nan 0.000 0.409 220 Y N 0.983 121.306 120.300 0.039 0.000 2.293 220 Y HA -0.165 4.384 4.550 -0.002 0.000 0.291 220 Y C 2.748 178.661 175.900 0.020 0.000 1.137 220 Y CA 0.919 59.041 58.100 0.036 0.000 1.202 220 Y CB -1.040 37.449 38.460 0.049 0.000 0.990 220 Y HN 0.335 nan 8.280 nan 0.000 0.537 221 Q N 0.179 120.064 119.800 0.141 0.000 2.050 221 Q HA -0.169 4.169 4.340 -0.003 0.000 0.202 221 Q C 1.944 177.977 176.000 0.054 0.000 0.980 221 Q CA 1.634 57.487 55.803 0.082 0.000 0.840 221 Q CB -0.141 28.628 28.738 0.052 0.000 0.898 221 Q HN 0.312 nan 8.270 nan 0.000 0.424 222 I N 0.769 121.361 120.570 0.035 0.000 2.208 222 I HA -0.227 3.941 4.170 -0.003 0.000 0.245 222 I C 2.236 178.370 176.117 0.028 0.000 1.097 222 I CA 1.524 62.835 61.300 0.017 0.000 1.363 222 I CB -1.297 36.702 38.000 -0.003 0.000 1.051 222 I HN 0.271 nan 8.210 nan 0.000 0.413 223 T N 0.514 115.100 114.554 0.053 0.000 3.023 223 T HA 0.092 4.440 4.350 -0.003 0.000 0.266 223 T C 1.807 176.537 174.700 0.051 0.000 1.093 223 T CA 0.978 63.112 62.100 0.057 0.000 1.129 223 T CB 0.051 68.977 68.868 0.096 0.000 0.899 223 T HN 0.407 nan 8.240 nan 0.000 0.491 224 A N 1.151 124.007 122.820 0.060 0.000 2.119 224 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 224 A C 2.137 179.736 177.584 0.025 0.000 1.153 224 A CA 1.525 53.587 52.037 0.040 0.000 0.692 224 A CB -0.462 18.566 19.000 0.046 0.000 0.799 224 A HN 0.550 nan 8.150 nan 0.000 0.458 225 T N -2.961 111.606 114.554 0.023 0.000 3.176 225 T HA 0.638 4.986 4.350 -0.003 0.000 0.263 225 T C 0.681 175.387 174.700 0.009 0.000 1.021 225 T CA 0.289 62.397 62.100 0.013 0.000 0.905 225 T CB -0.213 68.662 68.868 0.011 0.000 1.057 225 T HN 0.488 nan 8.240 nan 0.000 0.558 226 A N 0.000 122.827 122.820 0.011 0.000 2.254 226 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 226 A CA 0.000 52.042 52.037 0.008 0.000 0.836 226 A CB 0.000 19.006 19.000 0.009 0.000 0.831 226 A HN 0.000 nan 8.150 nan 0.000 0.486