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 1knc_1_A DATA FIRST_RESID 2 DATA SEQUENCE SIEKLKAALP EYAKDIKLNL SSITRSSVLD QEQLWGTLLA SAAATRNPQV DATA SEQUENCE LADIGAEATD HLSAAARHAA LGAAAIMGMN NVFYRGRGFL EGRYDDLRPG DATA SEQUENCE LRMNIIANPG IPKANFELWS FAVSAINGCS HCLVAHEHTL RTVGVDREAI DATA SEQUENCE FEALKAAAIV SGVAQALATI EALS 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.639 174.600 0.066 0.000 1.055 2 S CA 0.000 58.227 58.200 0.046 0.000 1.107 2 S CB 0.000 63.229 63.200 0.049 0.000 0.593 3 I N 3.423 124.055 120.570 0.103 0.000 2.335 3 I HA -0.063 4.107 4.170 0.000 0.000 0.251 3 I C 2.240 178.385 176.117 0.048 0.000 1.129 3 I CA 1.511 62.869 61.300 0.096 0.000 1.402 3 I CB -1.108 36.973 38.000 0.134 0.000 1.069 3 I HN 0.429 nan 8.210 nan 0.000 0.424 4 E N 1.044 121.270 120.200 0.042 0.000 2.150 4 E HA -0.173 4.178 4.350 0.000 0.000 0.193 4 E C 2.117 178.725 176.600 0.012 0.000 0.985 4 E CA 0.842 57.255 56.400 0.022 0.000 0.814 4 E CB -0.118 29.595 29.700 0.020 0.000 0.752 4 E HN 0.539 nan 8.360 nan 0.000 0.466 5 K N 0.500 120.909 120.400 0.015 0.000 2.025 5 K HA -0.043 4.277 4.320 0.000 0.000 0.207 5 K C 2.404 179.005 176.600 0.002 0.000 1.049 5 K CA 0.791 57.083 56.287 0.007 0.000 0.933 5 K CB -0.177 32.330 32.500 0.010 0.000 0.714 5 K HN 0.045 nan 8.250 nan 0.000 0.438 6 L N 1.308 122.535 121.223 0.007 0.000 2.017 6 L HA -0.215 4.125 4.340 0.000 0.000 0.208 6 L C 2.308 179.169 176.870 -0.015 0.000 1.073 6 L CA 1.480 56.319 54.840 -0.003 0.000 0.745 6 L CB -0.312 41.748 42.059 0.003 0.000 0.894 6 L HN 0.132 nan 8.230 nan 0.000 0.432 7 K N -0.007 120.386 120.400 -0.011 0.000 2.032 7 K HA -0.166 4.154 4.320 0.000 0.000 0.209 7 K C 2.204 178.787 176.600 -0.029 0.000 1.048 7 K CA 1.506 57.781 56.287 -0.021 0.000 0.927 7 K CB -0.384 32.108 32.500 -0.012 0.000 0.712 7 K HN 0.282 nan 8.250 nan 0.000 0.441 8 A N 1.363 124.170 122.820 -0.021 0.000 1.972 8 A HA -0.114 4.206 4.320 0.000 0.000 0.219 8 A C 2.321 179.883 177.584 -0.035 0.000 1.169 8 A CA 1.809 53.831 52.037 -0.026 0.000 0.635 8 A CB -0.654 18.336 19.000 -0.016 0.000 0.810 8 A HN 0.355 nan 8.150 nan 0.000 0.446 9 A N -0.389 122.412 122.820 -0.033 0.000 1.969 9 A HA 0.214 4.534 4.320 0.000 0.000 0.218 9 A C 1.088 178.634 177.584 -0.063 0.000 1.169 9 A CA 0.229 52.243 52.037 -0.038 0.000 0.635 9 A CB -0.521 18.463 19.000 -0.026 0.000 0.810 9 A HN 0.455 nan 8.150 nan 0.000 0.445 10 L N 2.001 123.181 121.223 -0.073 0.000 2.540 10 L HA 0.101 4.441 4.340 0.000 0.000 0.276 10 L C -1.662 175.101 176.870 -0.179 0.000 1.212 10 L CA -1.352 53.419 54.840 -0.114 0.000 0.893 10 L CB 0.093 42.094 42.059 -0.096 0.000 1.138 10 L HN 0.264 nan 8.230 nan 0.000 0.491 11 P HA 0.002 nan 4.420 nan 0.000 0.273 11 P C 0.122 177.156 177.300 -0.443 0.000 1.250 11 P CA -0.353 62.466 63.100 -0.469 0.000 0.793 11 P CB 0.945 32.081 31.700 -0.940 0.000 1.011 12 E N 0.908 120.908 120.200 -0.333 0.000 2.150 12 E HA -0.203 4.147 4.350 0.000 0.000 0.193 12 E C 1.628 178.152 176.600 -0.126 0.000 0.985 12 E CA 1.513 57.813 56.400 -0.166 0.000 0.814 12 E CB -1.138 28.525 29.700 -0.061 0.000 0.752 12 E HN 0.575 nan 8.360 nan 0.000 0.466 13 Y N -2.064 118.234 120.300 -0.004 0.000 2.632 13 Y HA 0.398 4.949 4.550 0.000 0.000 0.301 13 Y C 1.046 176.942 175.900 -0.006 0.000 1.172 13 Y CA 0.392 58.489 58.100 -0.004 0.000 1.328 13 Y CB -0.657 37.801 38.460 -0.004 0.000 1.016 13 Y HN 0.047 nan 8.280 nan 0.000 0.529 14 A N 0.595 123.327 122.820 -0.145 0.000 2.701 14 A HA 0.245 4.565 4.320 0.000 0.000 0.297 14 A C 1.811 179.361 177.584 -0.056 0.000 1.197 14 A CA -0.449 51.558 52.037 -0.050 0.000 0.963 14 A CB -0.349 18.581 19.000 -0.117 0.000 1.175 14 A HN 0.370 nan 8.150 nan 0.000 0.531 15 K N 0.466 120.842 120.400 -0.039 0.000 2.103 15 K HA -0.197 4.123 4.320 0.000 0.000 0.207 15 K C 0.916 177.505 176.600 -0.017 0.000 1.048 15 K CA 1.855 58.123 56.287 -0.031 0.000 0.930 15 K CB -0.066 32.424 32.500 -0.016 0.000 0.716 15 K HN 0.508 nan 8.250 nan 0.000 0.444 16 D N 0.881 121.280 120.400 -0.003 0.000 2.123 16 D HA -0.179 4.461 4.640 0.000 0.000 0.196 16 D C 1.949 178.242 176.300 -0.012 0.000 0.992 16 D CA 1.062 55.060 54.000 -0.003 0.000 0.833 16 D CB -0.022 40.782 40.800 0.007 0.000 0.954 16 D HN 0.225 nan 8.370 nan 0.000 0.455 17 I N 1.355 121.916 120.570 -0.015 0.000 2.179 17 I HA -0.216 3.954 4.170 0.000 0.000 0.242 17 I C 2.423 178.520 176.117 -0.033 0.000 1.088 17 I CA 0.982 62.267 61.300 -0.024 0.000 1.357 17 I CB -0.966 37.020 38.000 -0.022 0.000 1.051 17 I HN 0.026 nan 8.210 nan 0.000 0.409 18 K N 0.746 121.125 120.400 -0.036 0.000 2.032 18 K HA -0.205 4.115 4.320 0.000 0.000 0.209 18 K C 2.176 178.759 176.600 -0.029 0.000 1.048 18 K CA 1.397 57.663 56.287 -0.036 0.000 0.927 18 K CB -0.024 32.453 32.500 -0.039 0.000 0.712 18 K HN 0.084 nan 8.250 nan 0.000 0.441 19 L N 1.847 123.055 121.223 -0.024 0.000 2.093 19 L HA -0.141 4.199 4.340 0.000 0.000 0.208 19 L C 1.954 178.810 176.870 -0.023 0.000 1.085 19 L CA 1.456 56.285 54.840 -0.019 0.000 0.755 19 L CB -0.800 41.252 42.059 -0.013 0.000 0.904 19 L HN 0.242 nan 8.230 nan 0.000 0.435 20 N N -0.627 118.056 118.700 -0.029 0.000 2.188 20 N HA -0.155 4.586 4.740 0.000 0.000 0.184 20 N C 1.845 177.324 175.510 -0.052 0.000 1.018 20 N CA 0.915 53.943 53.050 -0.038 0.000 0.858 20 N CB -0.285 38.178 38.487 -0.041 0.000 0.989 20 N HN 0.181 nan 8.380 nan 0.000 0.426 21 L N 1.285 122.476 121.223 -0.054 0.000 2.046 21 L HA -0.051 4.290 4.340 0.000 0.000 0.208 21 L C 2.094 178.927 176.870 -0.061 0.000 1.077 21 L CA 1.554 56.353 54.840 -0.069 0.000 0.747 21 L CB -0.865 41.159 42.059 -0.059 0.000 0.896 21 L HN -0.011 nan 8.230 nan 0.000 0.432 22 S N -1.285 114.393 115.700 -0.037 0.000 2.368 22 S HA -0.198 4.272 4.470 0.000 0.000 0.225 22 S C 2.111 176.697 174.600 -0.023 0.000 1.030 22 S CA 1.403 59.591 58.200 -0.020 0.000 0.999 22 S CB -0.438 62.757 63.200 -0.009 0.000 0.844 22 S HN 0.632 nan 8.310 nan 0.000 0.459 23 S N 1.030 116.713 115.700 -0.028 0.000 2.355 23 S HA -0.050 4.421 4.470 0.000 0.000 0.222 23 S C 1.847 176.423 174.600 -0.041 0.000 1.031 23 S CA 0.911 59.096 58.200 -0.025 0.000 0.993 23 S CB -0.371 62.816 63.200 -0.020 0.000 0.859 23 S HN 0.367 nan 8.310 nan 0.000 0.453 24 I N 2.035 122.564 120.570 -0.069 0.000 2.361 24 I HA -0.107 4.063 4.170 0.000 0.000 0.251 24 I C 2.326 178.360 176.117 -0.137 0.000 1.133 24 I CA 2.058 63.297 61.300 -0.102 0.000 1.413 24 I CB -0.636 37.285 38.000 -0.132 0.000 1.073 24 I HN 0.564 nan 8.210 nan 0.000 0.424 25 T N -2.924 111.548 114.554 -0.136 0.000 3.113 25 T HA 0.019 4.369 4.350 0.000 0.000 0.256 25 T C 1.806 176.487 174.700 -0.032 0.000 1.131 25 T CA 0.470 62.480 62.100 -0.149 0.000 1.074 25 T CB -0.371 68.433 68.868 -0.107 0.000 0.944 25 T HN 0.327 nan 8.240 nan 0.000 0.516 26 R N 1.393 121.882 120.500 -0.017 0.000 2.362 26 R HA 0.287 4.628 4.340 0.000 0.000 0.227 26 R C 0.911 177.219 176.300 0.013 0.000 0.905 26 R CA -0.093 56.018 56.100 0.017 0.000 1.067 26 R CB 0.367 30.677 30.300 0.017 0.000 1.078 26 R HN 0.396 nan 8.270 nan 0.000 0.516 27 S N 0.526 116.220 115.700 -0.010 0.000 2.558 27 S HA -0.025 4.445 4.470 0.000 0.000 0.288 27 S C 1.193 175.805 174.600 0.019 0.000 1.318 27 S CA 0.021 58.219 58.200 -0.003 0.000 1.056 27 S CB 1.074 64.257 63.200 -0.028 0.000 0.853 27 S HN 0.315 nan 8.310 nan 0.000 0.505 28 S N 3.095 118.812 115.700 0.027 0.000 2.540 28 S HA 0.090 4.560 4.470 0.000 0.000 0.222 28 S C 1.492 176.114 174.600 0.037 0.000 1.008 28 S CA 0.291 58.514 58.200 0.038 0.000 0.939 28 S CB -0.298 62.923 63.200 0.035 0.000 0.865 28 S HN 0.558 nan 8.310 nan 0.000 0.499 29 V N 2.313 122.246 119.914 0.032 0.000 2.233 29 V HA -0.027 4.093 4.120 0.000 0.000 0.247 29 V C 1.303 177.418 176.094 0.036 0.000 1.050 29 V CA 1.401 63.721 62.300 0.034 0.000 1.010 29 V CB -0.805 31.041 31.823 0.039 0.000 0.637 29 V HN 0.487 nan 8.190 nan 0.000 0.444 30 L N 1.204 122.449 121.223 0.038 0.000 2.343 30 L HA 0.378 4.718 4.340 0.000 0.000 0.275 30 L C 0.102 177.017 176.870 0.075 0.000 1.056 30 L CA -0.791 54.081 54.840 0.054 0.000 0.804 30 L CB 0.991 43.082 42.059 0.054 0.000 1.203 30 L HN 0.367 nan 8.230 nan 0.000 0.440 31 D N 0.673 121.133 120.400 0.099 0.000 2.447 31 D HA 0.041 4.681 4.640 0.000 0.000 0.265 31 D C 0.678 177.090 176.300 0.186 0.000 1.250 31 D CA -0.314 53.761 54.000 0.126 0.000 1.046 31 D CB 0.534 41.402 40.800 0.113 0.000 1.095 31 D HN 0.514 nan 8.370 nan 0.000 0.555 32 Q N -0.642 119.297 119.800 0.231 0.000 2.045 32 Q HA -0.250 4.090 4.340 0.000 0.000 0.206 32 Q C 1.951 178.183 176.000 0.387 0.000 0.991 32 Q CA 2.043 58.062 55.803 0.360 0.000 0.851 32 Q CB -0.187 28.751 28.738 0.334 0.000 0.911 32 Q HN 0.735 nan 8.270 nan 0.000 0.418 33 E N 0.776 121.159 120.200 0.304 0.000 2.031 33 E HA -0.250 4.101 4.350 0.000 0.000 0.193 33 E C 2.051 178.922 176.600 0.452 0.000 0.994 33 E CA 1.298 57.906 56.400 0.348 0.000 0.800 33 E CB 0.074 29.966 29.700 0.319 0.000 0.752 33 E HN 0.360 nan 8.360 nan 0.000 0.447 34 Q N 0.160 120.196 119.800 0.392 0.000 2.030 34 Q HA -0.203 4.138 4.340 0.000 0.000 0.204 34 Q C 2.397 178.617 176.000 0.366 0.000 0.986 34 Q CA 1.637 57.707 55.803 0.445 0.000 0.843 34 Q CB -0.265 28.604 28.738 0.218 0.000 0.904 34 Q HN 0.301 nan 8.270 nan 0.000 0.420 35 L N -0.448 120.874 121.223 0.166 0.000 1.994 35 L HA -0.139 4.201 4.340 0.000 0.000 0.208 35 L C 1.739 178.465 176.870 -0.240 0.000 1.071 35 L CA 1.853 56.657 54.840 -0.060 0.000 0.745 35 L CB -0.614 41.356 42.059 -0.149 0.000 0.892 35 L HN 0.261 nan 8.230 nan 0.000 0.431 36 W N -0.164 121.100 121.300 -0.060 0.000 2.425 36 W HA 0.077 4.737 4.660 0.000 0.000 0.277 36 W C 2.426 178.784 176.519 -0.268 0.000 1.231 36 W CA 1.136 58.392 57.345 -0.147 0.000 1.248 36 W CB -0.815 28.571 29.460 -0.123 0.000 1.117 36 W HN 0.305 nan 8.180 nan 0.000 0.568 37 G N -0.549 108.122 108.800 -0.216 0.000 2.402 37 G HA2 -0.212 3.748 3.960 0.000 0.000 0.216 37 G HA3 -0.212 3.748 3.960 0.000 0.000 0.216 37 G C 1.453 175.712 174.900 -1.068 0.000 1.162 37 G CA 1.621 46.091 45.100 -1.050 0.000 0.777 37 G HN 0.161 nan 8.290 nan 0.000 0.539 38 T N 1.601 115.863 114.554 -0.487 0.000 2.708 38 T HA -0.055 4.295 4.350 0.000 0.000 0.266 38 T C 2.442 176.999 174.700 -0.237 0.000 1.037 38 T CA 1.013 63.002 62.100 -0.185 0.000 1.146 38 T CB -0.262 68.633 68.868 0.046 0.000 0.865 38 T HN 0.141 nan 8.240 nan 0.000 0.435 39 L N 0.262 121.311 121.223 -0.290 0.000 2.042 39 L HA -0.085 4.255 4.340 0.000 0.000 0.210 39 L C 2.496 179.248 176.870 -0.197 0.000 1.076 39 L CA 0.925 55.593 54.840 -0.286 0.000 0.749 39 L CB -0.612 41.154 42.059 -0.487 0.000 0.893 39 L HN 0.213 nan 8.230 nan 0.000 0.432 40 L N 0.142 121.251 121.223 -0.190 0.000 2.027 40 L HA -0.122 4.218 4.340 0.000 0.000 0.206 40 L C 2.643 179.415 176.870 -0.164 0.000 1.074 40 L CA 1.999 56.754 54.840 -0.142 0.000 0.745 40 L CB -0.663 41.306 42.059 -0.150 0.000 0.898 40 L HN 0.136 nan 8.230 nan 0.000 0.433 41 A N -1.517 121.157 122.820 -0.243 0.000 1.933 41 A HA -0.176 4.144 4.320 0.000 0.000 0.218 41 A C 2.377 179.895 177.584 -0.109 0.000 1.175 41 A CA 1.969 53.905 52.037 -0.169 0.000 0.628 41 A CB -0.910 17.983 19.000 -0.179 0.000 0.814 41 A HN 0.533 nan 8.150 nan 0.000 0.444 42 S N -0.118 115.511 115.700 -0.118 0.000 2.355 42 S HA -0.018 4.452 4.470 0.000 0.000 0.222 42 S C 2.353 176.907 174.600 -0.078 0.000 1.031 42 S CA 1.137 59.282 58.200 -0.092 0.000 0.993 42 S CB -0.518 62.621 63.200 -0.102 0.000 0.859 42 S HN 0.803 nan 8.310 nan 0.000 0.453 43 A N 1.866 124.637 122.820 -0.082 0.000 1.883 43 A HA -0.022 4.298 4.320 0.000 0.000 0.217 43 A C 2.391 179.949 177.584 -0.044 0.000 1.186 43 A CA 1.949 53.951 52.037 -0.058 0.000 0.624 43 A CB -1.281 17.689 19.000 -0.050 0.000 0.822 43 A HN 0.533 nan 8.150 nan 0.000 0.444 44 A N -0.269 122.524 122.820 -0.046 0.000 1.908 44 A HA 0.105 4.425 4.320 0.000 0.000 0.218 44 A C 2.481 180.051 177.584 -0.024 0.000 1.181 44 A CA 2.266 54.285 52.037 -0.030 0.000 0.627 44 A CB -1.025 17.959 19.000 -0.028 0.000 0.818 44 A HN 1.192 nan 8.150 nan 0.000 0.445 45 A N -0.349 122.451 122.820 -0.033 0.000 2.019 45 A HA -0.059 4.261 4.320 0.000 0.000 0.219 45 A C 2.306 179.875 177.584 -0.024 0.000 1.164 45 A CA 2.233 54.254 52.037 -0.027 0.000 0.644 45 A CB -1.255 17.722 19.000 -0.039 0.000 0.805 45 A HN 0.816 nan 8.150 nan 0.000 0.449 46 T N -4.439 110.098 114.554 -0.029 0.000 3.035 46 T HA -0.040 4.310 4.350 0.000 0.000 0.268 46 T C 1.031 175.723 174.700 -0.014 0.000 1.109 46 T CA 0.833 62.919 62.100 -0.024 0.000 1.119 46 T CB -0.120 68.731 68.868 -0.028 0.000 0.900 46 T HN 0.469 nan 8.240 nan 0.000 0.503 47 R N 0.057 120.550 120.500 -0.012 0.000 3.954 47 R HA -0.126 4.214 4.340 0.000 0.000 0.422 47 R C -0.245 176.052 176.300 -0.005 0.000 1.091 47 R CA 0.875 56.971 56.100 -0.006 0.000 1.168 47 R CB -3.095 27.204 30.300 -0.002 0.000 1.752 47 R HN 0.622 nan 8.270 nan 0.000 0.547 48 N N 2.286 120.981 118.700 -0.008 0.000 2.415 48 N HA 0.102 4.842 4.740 0.000 0.000 0.246 48 N C -1.058 174.448 175.510 -0.006 0.000 1.078 48 N CA -1.490 51.557 53.050 -0.006 0.000 0.942 48 N CB 1.158 39.640 38.487 -0.008 0.000 1.140 48 N HN -0.023 nan 8.380 nan 0.000 0.501 49 P HA -0.205 nan 4.420 nan 0.000 0.215 49 P C 1.107 178.406 177.300 -0.002 0.000 1.157 49 P CA 1.242 64.341 63.100 -0.002 0.000 0.868 49 P CB 0.501 32.201 31.700 0.000 0.000 0.788 50 Q N 0.398 120.197 119.800 -0.001 0.000 2.061 50 Q HA -0.124 4.216 4.340 0.000 0.000 0.204 50 Q C 2.203 178.203 176.000 -0.001 0.000 0.984 50 Q CA 1.845 57.648 55.803 -0.001 0.000 0.846 50 Q CB -1.374 27.363 28.738 -0.001 0.000 0.902 50 Q HN 0.025 nan 8.270 nan 0.000 0.421 51 V N 0.468 120.380 119.914 -0.004 0.000 2.295 51 V HA -0.237 3.883 4.120 0.000 0.000 0.246 51 V C 2.260 178.352 176.094 -0.003 0.000 1.049 51 V CA 1.635 63.931 62.300 -0.006 0.000 1.024 51 V CB -0.855 30.959 31.823 -0.015 0.000 0.648 51 V HN 0.432 nan 8.190 nan 0.000 0.447 52 L N 1.104 122.323 121.223 -0.007 0.000 2.012 52 L HA -0.126 4.214 4.340 0.000 0.000 0.210 52 L C 2.461 179.332 176.870 0.002 0.000 1.073 52 L CA 2.462 57.297 54.840 -0.007 0.000 0.748 52 L CB -1.125 40.927 42.059 -0.011 0.000 0.891 52 L HN 0.221 nan 8.230 nan 0.000 0.431 53 A N -0.643 122.179 122.820 0.002 0.000 1.883 53 A HA -0.242 4.078 4.320 0.000 0.000 0.217 53 A C 2.015 179.606 177.584 0.012 0.000 1.186 53 A CA 2.025 54.065 52.037 0.004 0.000 0.624 53 A CB -0.964 18.037 19.000 0.002 0.000 0.822 53 A HN 0.569 nan 8.150 nan 0.000 0.444 54 D N 0.021 120.432 120.400 0.018 0.000 2.097 54 D HA -0.123 4.518 4.640 0.000 0.000 0.195 54 D C 1.942 178.281 176.300 0.065 0.000 0.989 54 D CA 1.070 55.089 54.000 0.032 0.000 0.827 54 D CB -0.344 40.474 40.800 0.030 0.000 0.966 54 D HN 0.324 nan 8.370 nan 0.000 0.456 55 I N 1.128 121.744 120.570 0.077 0.000 2.179 55 I HA -0.138 4.033 4.170 0.000 0.000 0.242 55 I C 2.542 178.745 176.117 0.144 0.000 1.088 55 I CA 1.220 62.613 61.300 0.154 0.000 1.357 55 I CB -1.526 36.524 38.000 0.084 0.000 1.051 55 I HN 0.000 nan 8.210 nan 0.000 0.409 56 G N 0.448 109.284 108.800 0.059 0.000 2.448 56 G HA2 -0.165 3.795 3.960 0.000 0.000 0.219 56 G HA3 -0.165 3.795 3.960 0.000 0.000 0.219 56 G C 1.843 176.743 174.900 0.001 0.000 1.127 56 G CA 0.915 46.028 45.100 0.022 0.000 0.766 56 G HN 0.497 nan 8.290 nan 0.000 0.552 57 A N 0.475 123.298 122.820 0.005 0.000 1.898 57 A HA 0.050 4.370 4.320 0.000 0.000 0.216 57 A C 2.108 179.662 177.584 -0.050 0.000 1.181 57 A CA 1.830 53.856 52.037 -0.019 0.000 0.620 57 A CB -0.300 18.695 19.000 -0.008 0.000 0.819 57 A HN 0.431 nan 8.150 nan 0.000 0.442 58 E N -0.578 119.594 120.200 -0.047 0.000 2.385 58 E HA 0.144 4.494 4.350 0.000 0.000 0.194 58 E C 1.881 178.269 176.600 -0.353 0.000 1.013 58 E CA 0.512 56.809 56.400 -0.172 0.000 0.866 58 E CB -0.082 29.528 29.700 -0.150 0.000 0.832 58 E HN 0.543 nan 8.360 nan 0.000 0.500 59 A N 0.173 122.882 122.820 -0.184 0.000 2.015 59 A HA -0.106 4.214 4.320 0.000 0.000 0.219 59 A C 2.199 179.712 177.584 -0.118 0.000 1.163 59 A CA 1.440 53.402 52.037 -0.125 0.000 0.646 59 A CB -0.609 18.461 19.000 0.117 0.000 0.806 59 A HN 0.225 nan 8.150 nan 0.000 0.448 60 T N 0.630 115.114 114.554 -0.117 0.000 2.778 60 T HA -0.128 4.222 4.350 0.000 0.000 0.269 60 T C 1.020 175.623 174.700 -0.162 0.000 1.050 60 T CA 1.609 63.641 62.100 -0.113 0.000 1.137 60 T CB -0.311 68.499 68.868 -0.097 0.000 0.860 60 T HN 0.508 nan 8.240 nan 0.000 0.468 61 D N -0.125 120.120 120.400 -0.257 0.000 2.340 61 D HA 0.049 4.689 4.640 0.000 0.000 0.220 61 D C 0.810 176.720 176.300 -0.651 0.000 1.039 61 D CA 0.607 54.353 54.000 -0.423 0.000 0.866 61 D CB 0.172 40.668 40.800 -0.507 0.000 0.913 61 D HN 0.554 nan 8.370 nan 0.000 0.523 62 H N -1.165 117.713 119.070 -0.321 0.000 3.233 62 H HA 0.354 4.910 4.556 0.000 0.000 0.263 62 H C -0.009 175.277 175.328 -0.071 0.000 1.168 62 H CA -0.045 55.851 56.048 -0.254 0.000 1.159 62 H CB 1.271 30.692 29.762 -0.567 0.000 1.593 62 H HN -0.114 nan 8.280 nan 0.000 0.580 63 L N 1.205 122.443 121.223 0.026 0.000 2.408 63 L HA 0.422 4.762 4.340 0.000 0.000 0.268 63 L C 0.038 176.921 176.870 0.022 0.000 0.986 63 L CA -1.063 53.810 54.840 0.056 0.000 0.820 63 L CB 2.233 44.314 42.059 0.037 0.000 1.303 63 L HN 0.141 nan 8.230 nan 0.000 0.411 64 S N 1.138 116.873 115.700 0.058 0.000 2.624 64 S HA 0.393 4.863 4.470 0.000 0.000 0.263 64 S C 1.150 175.776 174.600 0.043 0.000 1.287 64 S CA 0.010 58.239 58.200 0.049 0.000 0.990 64 S CB 1.589 64.835 63.200 0.077 0.000 0.950 64 S HN 0.723 nan 8.310 nan 0.000 0.561 65 A N 1.471 124.319 122.820 0.048 0.000 1.908 65 A HA 0.118 4.438 4.320 0.000 0.000 0.218 65 A C 2.407 180.088 177.584 0.163 0.000 1.181 65 A CA 1.898 53.970 52.037 0.057 0.000 0.627 65 A CB -1.734 17.335 19.000 0.116 0.000 0.818 65 A HN 1.338 nan 8.150 nan 0.000 0.445 66 A N -0.146 122.785 122.820 0.185 0.000 1.877 66 A HA 0.148 4.469 4.320 0.000 0.000 0.216 66 A C 2.535 180.262 177.584 0.238 0.000 1.186 66 A CA 2.211 54.379 52.037 0.218 0.000 0.620 66 A CB -1.094 17.997 19.000 0.150 0.000 0.822 66 A HN 1.082 nan 8.150 nan 0.000 0.443 67 A N -0.335 122.615 122.820 0.218 0.000 1.877 67 A HA -0.185 4.135 4.320 0.000 0.000 0.216 67 A C 2.273 179.948 177.584 0.152 0.000 1.186 67 A CA 1.823 54.043 52.037 0.304 0.000 0.620 67 A CB -0.552 18.630 19.000 0.303 0.000 0.822 67 A HN 0.567 nan 8.150 nan 0.000 0.443 68 R N -1.317 119.197 120.500 0.023 0.000 2.083 68 R HA -0.204 4.136 4.340 0.000 0.000 0.237 68 R C 2.131 178.388 176.300 -0.071 0.000 1.137 68 R CA 1.826 57.864 56.100 -0.103 0.000 0.951 68 R CB -0.500 29.690 30.300 -0.183 0.000 0.851 68 R HN 0.669 nan 8.270 nan 0.000 0.434 69 H N -0.202 118.912 119.070 0.074 0.000 2.387 69 H HA -0.060 4.496 4.556 0.000 0.000 0.299 69 H C 1.965 177.385 175.328 0.155 0.000 1.090 69 H CA 1.558 57.659 56.048 0.089 0.000 1.332 69 H CB -0.223 29.586 29.762 0.077 0.000 1.386 69 H HN 0.420 nan 8.280 nan 0.000 0.516 70 A N 1.027 124.062 122.820 0.358 0.000 1.898 70 A HA -0.061 4.259 4.320 0.000 0.000 0.216 70 A C 2.695 180.626 177.584 0.577 0.000 1.181 70 A CA 1.633 53.974 52.037 0.508 0.000 0.620 70 A CB -0.701 18.678 19.000 0.633 0.000 0.819 70 A HN 0.428 nan 8.150 nan 0.000 0.442 71 A N -0.307 122.681 122.820 0.279 0.000 1.898 71 A HA 0.029 4.349 4.320 0.000 0.000 0.216 71 A C 2.140 179.738 177.584 0.022 0.000 1.181 71 A CA 1.391 53.414 52.037 -0.023 0.000 0.620 71 A CB -0.546 18.077 19.000 -0.628 0.000 0.819 71 A HN 0.456 nan 8.150 nan 0.000 0.442 72 L N -0.784 120.462 121.223 0.039 0.000 2.156 72 L HA -0.063 4.277 4.340 0.000 0.000 0.208 72 L C 2.764 179.705 176.870 0.117 0.000 1.095 72 L CA 0.899 55.767 54.840 0.047 0.000 0.770 72 L CB -0.679 41.403 42.059 0.039 0.000 0.914 72 L HN 0.488 nan 8.230 nan 0.000 0.439 73 G N -0.348 108.576 108.800 0.207 0.000 2.408 73 G HA2 -0.195 3.765 3.960 0.000 0.000 0.217 73 G HA3 -0.195 3.765 3.960 0.000 0.000 0.217 73 G C 1.784 176.861 174.900 0.295 0.000 1.150 73 G CA 0.741 45.993 45.100 0.253 0.000 0.776 73 G HN 0.441 nan 8.290 nan 0.000 0.542 74 A N 1.207 124.211 122.820 0.307 0.000 1.902 74 A HA 0.295 4.615 4.320 0.000 0.000 0.217 74 A C 2.801 180.394 177.584 0.015 0.000 1.181 74 A CA 2.141 54.204 52.037 0.044 0.000 0.623 74 A CB -0.734 18.086 19.000 -0.299 0.000 0.818 74 A HN 0.714 nan 8.150 nan 0.000 0.443 75 A N -0.128 122.709 122.820 0.028 0.000 1.902 75 A HA 0.172 4.492 4.320 0.000 0.000 0.217 75 A C 2.501 180.110 177.584 0.040 0.000 1.181 75 A CA 2.078 54.121 52.037 0.011 0.000 0.623 75 A CB -0.985 18.014 19.000 -0.002 0.000 0.818 75 A HN 1.002 nan 8.150 nan 0.000 0.443 76 A N -0.410 122.451 122.820 0.069 0.000 1.873 76 A HA -0.065 4.255 4.320 0.000 0.000 0.215 76 A C 2.108 179.745 177.584 0.088 0.000 1.186 76 A CA 1.701 53.782 52.037 0.074 0.000 0.616 76 A CB -0.595 18.456 19.000 0.084 0.000 0.823 76 A HN 0.542 nan 8.150 nan 0.000 0.442 77 I N -0.810 119.834 120.570 0.124 0.000 2.315 77 I HA -0.188 3.982 4.170 0.000 0.000 0.248 77 I C 2.188 178.385 176.117 0.133 0.000 1.117 77 I CA 1.377 62.762 61.300 0.142 0.000 1.404 77 I CB -0.190 37.940 38.000 0.216 0.000 1.071 77 I HN 0.211 nan 8.210 nan 0.000 0.419 78 M N -0.101 119.561 119.600 0.103 0.000 2.296 78 M HA -0.008 4.472 4.480 0.000 0.000 0.265 78 M C 2.286 178.641 176.300 0.092 0.000 1.064 78 M CA 1.263 56.621 55.300 0.097 0.000 1.109 78 M CB -2.000 30.614 32.600 0.022 0.000 1.396 78 M HN 0.378 nan 8.290 nan 0.000 0.430 79 G N 0.039 108.882 108.800 0.070 0.000 2.432 79 G HA2 -0.238 3.723 3.960 0.000 0.000 0.219 79 G HA3 -0.238 3.723 3.960 0.000 0.000 0.219 79 G C 1.626 176.569 174.900 0.071 0.000 1.135 79 G CA 0.900 46.035 45.100 0.058 0.000 0.767 79 G HN 0.461 nan 8.290 nan 0.000 0.550 80 M N 0.134 119.784 119.600 0.085 0.000 2.171 80 M HA 0.090 4.571 4.480 0.000 0.000 0.260 80 M C 2.324 178.702 176.300 0.129 0.000 1.087 80 M CA 1.274 56.624 55.300 0.084 0.000 1.154 80 M CB -0.104 32.532 32.600 0.059 0.000 1.331 80 M HN 0.086 nan 8.290 nan 0.000 0.431 81 N N 1.531 120.339 118.700 0.181 0.000 2.104 81 N HA -0.163 4.578 4.740 0.000 0.000 0.190 81 N C 1.217 176.944 175.510 0.362 0.000 1.024 81 N CA 2.032 55.279 53.050 0.329 0.000 0.853 81 N CB -0.818 37.921 38.487 0.419 0.000 1.008 81 N HN 0.543 nan 8.380 nan 0.000 0.424 82 N N -0.371 118.468 118.700 0.232 0.000 2.149 82 N HA -0.105 4.635 4.740 0.000 0.000 0.188 82 N C 1.474 177.044 175.510 0.099 0.000 1.019 82 N CA 0.890 54.040 53.050 0.167 0.000 0.857 82 N CB 0.059 38.603 38.487 0.095 0.000 0.997 82 N HN 0.003 nan 8.380 nan 0.000 0.426 83 V N 0.864 120.828 119.914 0.083 0.000 2.283 83 V HA -0.197 3.923 4.120 0.000 0.000 0.243 83 V C 1.826 177.907 176.094 -0.022 0.000 1.039 83 V CA 1.407 63.723 62.300 0.027 0.000 1.016 83 V CB -0.677 31.172 31.823 0.043 0.000 0.650 83 V HN 0.250 nan 8.190 nan 0.000 0.449 84 F N 0.443 120.320 119.950 -0.121 0.000 2.069 84 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 84 F C 2.265 177.861 175.800 -0.341 0.000 1.113 84 F CA 1.965 59.810 58.000 -0.257 0.000 1.214 84 F CB -0.521 38.252 39.000 -0.378 0.000 0.978 84 F HN 0.176 nan 8.300 nan 0.000 0.474 85 Y N 0.168 120.378 120.300 -0.150 0.000 2.373 85 Y HA -0.073 4.477 4.550 0.001 0.000 0.293 85 Y C 2.664 178.318 175.900 -0.409 0.000 1.129 85 Y CA 1.487 59.371 58.100 -0.361 0.000 1.226 85 Y CB -0.740 37.623 38.460 -0.160 0.000 1.000 85 Y HN 0.085 nan 8.280 nan 0.000 0.549 86 R N 0.078 120.448 120.500 -0.218 0.000 2.066 86 R HA -0.086 4.254 4.340 0.000 0.000 0.232 86 R C 2.516 178.353 176.300 -0.773 0.000 1.131 86 R CA 1.436 57.261 56.100 -0.459 0.000 0.955 86 R CB -0.799 29.296 30.300 -0.343 0.000 0.851 86 R HN 0.363 nan 8.270 nan 0.000 0.432 87 G N 0.695 109.189 108.800 -0.510 0.000 2.421 87 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 87 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 87 G C 1.537 176.193 174.900 -0.407 0.000 1.171 87 G CA 0.744 45.616 45.100 -0.379 0.000 0.775 87 G HN 0.339 nan 8.290 nan 0.000 0.543 88 R N 0.335 120.505 120.500 -0.549 0.000 2.096 88 R HA -0.034 4.306 4.340 0.000 0.000 0.235 88 R C 2.720 178.850 176.300 -0.283 0.000 1.127 88 R CA 1.560 57.372 56.100 -0.480 0.000 0.968 88 R CB -0.677 29.219 30.300 -0.673 0.000 0.861 88 R HN 0.324 nan 8.270 nan 0.000 0.440 89 G N 0.049 108.658 108.800 -0.319 0.000 2.422 89 G HA2 -0.230 3.730 3.960 0.000 0.000 0.218 89 G HA3 -0.230 3.730 3.960 0.000 0.000 0.218 89 G C 0.995 175.863 174.900 -0.054 0.000 1.146 89 G CA 0.384 45.370 45.100 -0.190 0.000 0.769 89 G HN 0.263 nan 8.290 nan 0.000 0.547 90 F N 0.696 120.597 119.950 -0.081 0.000 2.333 90 F HA 0.153 4.680 4.527 0.000 0.000 0.300 90 F C 2.247 178.006 175.800 -0.068 0.000 1.083 90 F CA 0.014 57.974 58.000 -0.068 0.000 1.395 90 F CB -0.367 38.583 39.000 -0.082 0.000 1.056 90 F HN 0.060 nan 8.300 nan 0.000 0.529 91 L N -0.028 121.239 121.223 0.074 0.000 2.612 91 L HA 0.044 4.384 4.340 0.000 0.000 0.230 91 L C 0.380 177.298 176.870 0.079 0.000 1.140 91 L CA 0.168 55.031 54.840 0.039 0.000 0.896 91 L CB -0.606 41.411 42.059 -0.070 0.000 1.065 91 L HN 0.005 nan 8.230 nan 0.000 0.447 92 E N 0.494 120.739 120.200 0.075 0.000 2.360 92 E HA -0.275 4.076 4.350 0.000 0.000 0.238 92 E C 1.275 177.915 176.600 0.068 0.000 1.186 92 E CA 0.868 57.309 56.400 0.070 0.000 0.719 92 E CB -1.833 27.907 29.700 0.066 0.000 1.236 92 E HN 0.719 nan 8.360 nan 0.000 0.386 93 G N -0.191 108.649 108.800 0.067 0.000 2.205 93 G HA2 -0.451 3.509 3.960 0.000 0.000 0.261 93 G HA3 -0.451 3.509 3.960 0.000 0.000 0.261 93 G C 1.031 175.988 174.900 0.095 0.000 0.980 93 G CA 0.596 45.739 45.100 0.072 0.000 0.632 93 G HN 0.420 nan 8.290 nan 0.000 0.533 94 R N -1.102 119.482 120.500 0.139 0.000 2.241 94 R HA 0.029 4.369 4.340 0.000 0.000 0.224 94 R C 1.164 177.548 176.300 0.141 0.000 1.101 94 R CA 1.330 57.519 56.100 0.148 0.000 0.995 94 R CB -0.135 30.289 30.300 0.206 0.000 0.870 94 R HN 0.542 nan 8.270 nan 0.000 0.463 95 Y N -0.823 119.465 120.300 -0.019 0.000 2.612 95 Y HA 0.135 4.685 4.550 0.000 0.000 0.250 95 Y C 0.623 176.518 175.900 -0.009 0.000 1.175 95 Y CA -0.653 57.434 58.100 -0.022 0.000 1.205 95 Y CB 0.557 38.984 38.460 -0.056 0.000 1.201 95 Y HN -0.100 nan 8.280 nan 0.000 0.532 96 D N 0.185 120.655 120.400 0.117 0.000 2.348 96 D HA -0.135 4.505 4.640 0.000 0.000 0.216 96 D C 1.655 178.004 176.300 0.081 0.000 0.970 96 D CA 1.216 55.272 54.000 0.094 0.000 0.889 96 D CB -0.002 40.844 40.800 0.078 0.000 0.912 96 D HN 0.515 nan 8.370 nan 0.000 0.524 97 D N -0.111 120.318 120.400 0.048 0.000 2.213 97 D HA -0.093 4.548 4.640 0.000 0.000 0.205 97 D C 0.866 177.189 176.300 0.038 0.000 0.961 97 D CA 0.062 54.080 54.000 0.029 0.000 0.853 97 D CB -0.151 40.645 40.800 -0.006 0.000 0.967 97 D HN 0.194 nan 8.370 nan 0.000 0.496 98 L N 1.524 122.776 121.223 0.048 0.000 2.456 98 L HA 0.181 4.521 4.340 0.000 0.000 0.272 98 L C 0.894 177.822 176.870 0.096 0.000 1.189 98 L CA -0.405 54.473 54.840 0.064 0.000 0.846 98 L CB 0.547 42.655 42.059 0.082 0.000 1.111 98 L HN -0.209 nan 8.230 nan 0.000 0.475 99 R N 3.038 123.578 120.500 0.066 0.000 2.248 99 R HA 0.175 4.515 4.340 0.000 0.000 0.328 99 R C -1.540 174.780 176.300 0.033 0.000 1.067 99 R CA -1.445 54.686 56.100 0.051 0.000 0.924 99 R CB 0.450 30.765 30.300 0.025 0.000 1.013 99 R HN 0.462 nan 8.270 nan 0.000 0.454 100 P HA -0.124 nan 4.420 nan 0.000 0.215 100 P C 0.707 177.883 177.300 -0.208 0.000 1.157 100 P CA 1.582 64.555 63.100 -0.213 0.000 0.874 100 P CB 0.233 31.660 31.700 -0.454 0.000 0.790 101 G N -1.537 107.186 108.800 -0.129 0.000 2.179 101 G HA2 -0.252 3.708 3.960 0.000 0.000 0.257 101 G HA3 -0.252 3.708 3.960 0.000 0.000 0.257 101 G C -0.132 174.693 174.900 -0.124 0.000 1.010 101 G CA -0.100 44.944 45.100 -0.093 0.000 0.736 101 G HN 0.306 nan 8.290 nan 0.000 0.513 102 L N -0.077 121.034 121.223 -0.188 0.000 2.282 102 L HA 0.492 4.832 4.340 0.000 0.000 0.288 102 L C 1.065 177.882 176.870 -0.089 0.000 1.033 102 L CA -0.986 53.750 54.840 -0.174 0.000 0.807 102 L CB 1.440 43.315 42.059 -0.307 0.000 1.209 102 L HN 0.213 nan 8.230 nan 0.000 0.423 103 R N 4.996 125.465 120.500 -0.052 0.000 2.347 103 R HA 0.359 4.699 4.340 0.000 0.000 0.304 103 R C -0.167 176.135 176.300 0.003 0.000 1.072 103 R CA -0.011 56.078 56.100 -0.019 0.000 0.980 103 R CB 0.470 30.762 30.300 -0.013 0.000 0.986 103 R HN 0.727 nan 8.270 nan 0.000 0.448 104 M N 2.987 122.602 119.600 0.024 0.000 4.125 104 M HA 0.270 4.750 4.480 0.000 0.000 0.476 104 M C -0.658 175.670 176.300 0.047 0.000 1.980 104 M CA -0.731 54.604 55.300 0.057 0.000 0.547 104 M CB 0.939 33.598 32.600 0.098 0.000 1.434 104 M HN 0.360 nan 8.290 nan 0.000 0.548 105 N N 1.910 120.622 118.700 0.020 0.000 2.149 105 N HA -0.086 4.655 4.740 0.000 0.000 0.188 105 N C 1.571 177.062 175.510 -0.032 0.000 1.019 105 N CA 1.383 54.431 53.050 -0.003 0.000 0.857 105 N CB -0.037 38.444 38.487 -0.010 0.000 0.997 105 N HN 0.713 nan 8.380 nan 0.000 0.426 106 I N 0.626 121.179 120.570 -0.029 0.000 2.315 106 I HA -0.261 3.909 4.170 0.000 0.000 0.251 106 I C 1.529 177.491 176.117 -0.259 0.000 1.125 106 I CA 1.134 62.369 61.300 -0.108 0.000 1.392 106 I CB -0.005 37.985 38.000 -0.016 0.000 1.065 106 I HN 0.107 nan 8.210 nan 0.000 0.424 107 I N 0.870 121.396 120.570 -0.072 0.000 2.286 107 I HA -0.259 3.911 4.170 0.000 0.000 0.248 107 I C 2.598 178.659 176.117 -0.093 0.000 1.115 107 I CA 1.367 62.661 61.300 -0.010 0.000 1.392 107 I CB -0.556 37.567 38.000 0.205 0.000 1.065 107 I HN 0.295 nan 8.210 nan 0.000 0.418 108 A N -0.497 122.285 122.820 -0.063 0.000 2.072 108 A HA -0.026 4.294 4.320 0.000 0.000 0.216 108 A C 1.296 178.820 177.584 -0.099 0.000 1.156 108 A CA 0.738 52.742 52.037 -0.054 0.000 0.701 108 A CB -0.089 18.899 19.000 -0.020 0.000 0.816 108 A HN 0.416 nan 8.150 nan 0.000 0.458 109 N N -0.320 118.294 118.700 -0.143 0.000 2.726 109 N HA 0.161 4.902 4.740 0.000 0.000 0.253 109 N C -2.522 172.866 175.510 -0.204 0.000 1.530 109 N CA -0.918 52.048 53.050 -0.140 0.000 0.772 109 N CB 1.335 39.773 38.487 -0.082 0.000 1.220 109 N HN 0.088 nan 8.380 nan 0.000 0.508 110 P HA 0.129 nan 4.420 nan 0.000 0.233 110 P C 0.772 177.991 177.300 -0.135 0.000 1.167 110 P CA 0.948 63.806 63.100 -0.404 0.000 0.770 110 P CB 0.435 31.604 31.700 -0.887 0.000 0.837 111 G N 0.650 109.398 108.800 -0.087 0.000 2.159 111 G HA2 -0.178 3.782 3.960 0.000 0.000 0.227 111 G HA3 -0.178 3.782 3.960 0.000 0.000 0.227 111 G C 0.086 175.000 174.900 0.024 0.000 0.986 111 G CA 0.175 45.267 45.100 -0.014 0.000 0.651 111 G HN 0.580 nan 8.290 nan 0.000 0.523 112 I N -3.845 116.730 120.570 0.009 0.000 3.093 112 I HA 0.723 4.893 4.170 0.000 0.000 0.308 112 I C -2.702 173.411 176.117 -0.006 0.000 1.303 112 I CA -3.010 58.312 61.300 0.036 0.000 0.975 112 I CB 1.201 39.266 38.000 0.108 0.000 1.286 112 I HN -0.133 nan 8.210 nan 0.000 0.459 113 P HA 0.150 nan 4.420 nan 0.000 0.264 113 P C -0.182 177.094 177.300 -0.040 0.000 1.183 113 P CA -0.078 63.008 63.100 -0.025 0.000 0.763 113 P CB 0.568 32.256 31.700 -0.021 0.000 0.807 114 K N 2.367 122.746 120.400 -0.034 0.000 2.147 114 K HA -0.152 4.168 4.320 0.000 0.000 0.205 114 K C 1.930 178.519 176.600 -0.019 0.000 1.049 114 K CA 1.487 57.773 56.287 -0.003 0.000 0.936 114 K CB -0.399 32.107 32.500 0.010 0.000 0.722 114 K HN 0.466 nan 8.250 nan 0.000 0.446 115 A N 2.199 124.977 122.820 -0.070 0.000 1.917 115 A HA -0.242 4.078 4.320 0.000 0.000 0.219 115 A C 1.795 179.238 177.584 -0.235 0.000 1.182 115 A CA 1.915 53.884 52.037 -0.114 0.000 0.633 115 A CB -0.471 18.469 19.000 -0.099 0.000 0.819 115 A HN 0.246 nan 8.150 nan 0.000 0.448 116 N N -1.417 117.077 118.700 -0.344 0.000 2.270 116 N HA -0.065 4.675 4.740 0.000 0.000 0.181 116 N C 1.356 176.105 175.510 -1.269 0.000 1.016 116 N CA 1.182 53.778 53.050 -0.756 0.000 0.870 116 N CB -0.556 37.501 38.487 -0.717 0.000 0.979 116 N HN 0.542 nan 8.380 nan 0.000 0.431 117 F N 2.335 121.784 119.950 -0.834 0.000 2.171 117 F HA -0.069 4.458 4.527 0.000 0.000 0.300 117 F C 2.064 177.694 175.800 -0.283 0.000 1.090 117 F CA 1.203 58.911 58.000 -0.486 0.000 1.293 117 F CB 0.165 39.069 39.000 -0.159 0.000 1.013 117 F HN -0.072 nan 8.300 nan 0.000 0.486 118 E N 0.212 120.298 120.200 -0.191 0.000 2.107 118 E HA -0.164 4.186 4.350 0.000 0.000 0.191 118 E C 2.231 178.711 176.600 -0.200 0.000 0.982 118 E CA 0.870 57.183 56.400 -0.145 0.000 0.809 118 E CB -0.684 29.024 29.700 0.014 0.000 0.756 118 E HN 0.428 nan 8.360 nan 0.000 0.459 119 L N 0.349 121.397 121.223 -0.293 0.000 2.017 119 L HA -0.151 4.189 4.340 0.000 0.000 0.208 119 L C 2.025 178.910 176.870 0.025 0.000 1.073 119 L CA 1.532 56.269 54.840 -0.171 0.000 0.745 119 L CB -0.513 41.390 42.059 -0.259 0.000 0.894 119 L HN 0.149 nan 8.230 nan 0.000 0.432 120 W N -0.773 120.460 121.300 -0.112 0.000 2.402 120 W HA -0.003 4.657 4.660 0.000 0.000 0.286 120 W C 2.718 179.080 176.519 -0.261 0.000 1.221 120 W CA 0.878 58.126 57.345 -0.162 0.000 1.257 120 W CB -1.732 27.614 29.460 -0.191 0.000 1.120 120 W HN 0.181 nan 8.180 nan 0.000 0.551 121 S N 0.550 116.093 115.700 -0.262 0.000 2.368 121 S HA -0.174 4.296 4.470 0.000 0.000 0.224 121 S C 1.621 176.037 174.600 -0.307 0.000 1.029 121 S CA 1.387 59.307 58.200 -0.466 0.000 0.988 121 S CB -0.826 61.839 63.200 -0.891 0.000 0.838 121 S HN 0.221 nan 8.310 nan 0.000 0.462 122 F N 2.739 122.517 119.950 -0.286 0.000 2.095 122 F HA -0.157 4.371 4.527 0.001 0.000 0.298 122 F C 2.277 178.051 175.800 -0.042 0.000 1.104 122 F CA 1.185 59.138 58.000 -0.079 0.000 1.232 122 F CB -0.765 38.224 39.000 -0.018 0.000 0.987 122 F HN 0.172 nan 8.300 nan 0.000 0.475 123 A N 0.157 122.987 122.820 0.017 0.000 1.865 123 A HA -0.151 4.169 4.320 0.000 0.000 0.217 123 A C 2.305 179.797 177.584 -0.155 0.000 1.191 123 A CA 2.235 54.225 52.037 -0.077 0.000 0.623 123 A CB -1.462 17.583 19.000 0.076 0.000 0.826 123 A HN 0.295 nan 8.150 nan 0.000 0.444 124 V N 0.030 119.881 119.914 -0.106 0.000 2.332 124 V HA -0.234 3.886 4.120 0.000 0.000 0.248 124 V C 2.741 178.769 176.094 -0.110 0.000 1.055 124 V CA 2.327 64.570 62.300 -0.096 0.000 1.038 124 V CB -0.896 30.883 31.823 -0.074 0.000 0.651 124 V HN 0.556 nan 8.190 nan 0.000 0.450 125 S N 0.079 115.698 115.700 -0.135 0.000 2.419 125 S HA -0.160 4.311 4.470 0.000 0.000 0.235 125 S C 2.152 176.657 174.600 -0.159 0.000 1.019 125 S CA 1.343 59.483 58.200 -0.100 0.000 0.982 125 S CB -0.395 62.783 63.200 -0.037 0.000 0.789 125 S HN 0.672 nan 8.310 nan 0.000 0.490 126 A N 1.334 123.986 122.820 -0.280 0.000 1.897 126 A HA 0.069 4.389 4.320 0.000 0.000 0.215 126 A C 2.026 179.522 177.584 -0.147 0.000 1.181 126 A CA 0.861 52.738 52.037 -0.266 0.000 0.620 126 A CB -0.542 18.226 19.000 -0.387 0.000 0.821 126 A HN 0.475 nan 8.150 nan 0.000 0.443 127 I N 0.159 120.652 120.570 -0.127 0.000 2.252 127 I HA -0.229 3.942 4.170 0.000 0.000 0.245 127 I C 1.865 177.951 176.117 -0.051 0.000 1.102 127 I CA 1.096 62.348 61.300 -0.080 0.000 1.385 127 I CB -0.367 37.590 38.000 -0.072 0.000 1.064 127 I HN 0.300 nan 8.210 nan 0.000 0.414 128 N N 0.811 119.484 118.700 -0.045 0.000 2.354 128 N HA -0.020 4.721 4.740 0.000 0.000 0.179 128 N C 1.154 176.658 175.510 -0.010 0.000 1.021 128 N CA 1.223 54.263 53.050 -0.017 0.000 0.887 128 N CB 0.044 38.529 38.487 -0.003 0.000 0.974 128 N HN 0.429 nan 8.380 nan 0.000 0.437 129 G N 0.923 109.707 108.800 -0.027 0.000 2.370 129 G HA2 -0.223 3.737 3.960 0.000 0.000 0.268 129 G HA3 -0.223 3.737 3.960 0.000 0.000 0.268 129 G C -0.359 174.541 174.900 -0.000 0.000 1.122 129 G CA 0.029 45.121 45.100 -0.013 0.000 0.963 129 G HN 0.462 nan 8.290 nan 0.000 0.500 130 C N 1.108 120.405 119.300 -0.006 0.000 2.291 130 C HA 0.781 5.241 4.460 0.000 0.000 0.322 130 C C 2.036 177.035 174.990 0.014 0.000 1.205 130 C CA 0.502 59.523 59.018 0.005 0.000 1.495 130 C CB 0.606 28.374 27.740 0.046 0.000 2.127 130 C HN 0.912 nan 8.230 nan 0.000 0.452 131 S N 2.666 118.372 115.700 0.010 0.000 2.359 131 S HA -0.232 4.239 4.470 0.000 0.000 0.223 131 S C 2.015 176.627 174.600 0.021 0.000 1.039 131 S CA 2.135 60.347 58.200 0.020 0.000 1.042 131 S CB -0.643 62.576 63.200 0.032 0.000 0.915 131 S HN 0.969 nan 8.310 nan 0.000 0.439 132 H N 0.340 119.380 119.070 -0.050 0.000 2.265 132 H HA -0.143 4.413 4.556 0.000 0.000 0.295 132 H C 2.382 177.646 175.328 -0.106 0.000 1.084 132 H CA 2.273 58.277 56.048 -0.074 0.000 1.261 132 H CB -0.874 28.851 29.762 -0.063 0.000 1.360 132 H HN 0.537 nan 8.280 nan 0.000 0.487 133 C N 0.556 119.875 119.300 0.031 0.000 2.429 133 C HA -0.110 4.350 4.460 0.000 0.000 0.277 133 C C 3.056 178.076 174.990 0.050 0.000 1.262 133 C CA 0.688 59.704 59.018 -0.002 0.000 1.733 133 C CB -1.260 26.610 27.740 0.216 0.000 2.010 133 C HN 0.519 nan 8.230 nan 0.000 0.483 134 L N 0.844 122.099 121.223 0.054 0.000 2.017 134 L HA -0.101 4.239 4.340 0.000 0.000 0.208 134 L C 2.537 179.496 176.870 0.148 0.000 1.073 134 L CA 1.850 56.733 54.840 0.072 0.000 0.745 134 L CB -0.559 41.473 42.059 -0.045 0.000 0.894 134 L HN 0.185 nan 8.230 nan 0.000 0.432 135 V N -0.169 119.756 119.914 0.019 0.000 2.295 135 V HA -0.302 3.818 4.120 0.000 0.000 0.246 135 V C 2.735 178.796 176.094 -0.055 0.000 1.049 135 V CA 1.670 63.966 62.300 -0.006 0.000 1.024 135 V CB -1.237 30.535 31.823 -0.085 0.000 0.648 135 V HN 0.608 nan 8.190 nan 0.000 0.447 136 A N -0.872 121.808 122.820 -0.234 0.000 1.858 136 A HA -0.252 4.068 4.320 0.000 0.000 0.216 136 A C 2.111 179.588 177.584 -0.178 0.000 1.190 136 A CA 1.884 53.737 52.037 -0.306 0.000 0.617 136 A CB -0.831 17.816 19.000 -0.588 0.000 0.827 136 A HN 0.663 nan 8.150 nan 0.000 0.443 137 H N -0.745 118.355 119.070 0.050 0.000 2.421 137 H HA -0.089 4.468 4.556 0.000 0.000 0.298 137 H C 2.093 177.470 175.328 0.081 0.000 1.087 137 H CA 1.470 57.575 56.048 0.096 0.000 1.330 137 H CB -0.150 29.709 29.762 0.161 0.000 1.388 137 H HN 0.602 nan 8.280 nan 0.000 0.526 138 E N 0.863 121.199 120.200 0.227 0.000 2.047 138 E HA -0.180 4.170 4.350 0.000 0.000 0.191 138 E C 2.165 178.773 176.600 0.015 0.000 0.987 138 E CA 0.969 57.394 56.400 0.041 0.000 0.799 138 E CB -0.130 29.646 29.700 0.126 0.000 0.752 138 E HN 0.518 nan 8.360 nan 0.000 0.449 139 H N 0.256 119.308 119.070 -0.031 0.000 2.290 139 H HA -0.077 4.479 4.556 0.000 0.000 0.298 139 H C 2.006 177.307 175.328 -0.044 0.000 1.087 139 H CA 2.851 58.871 56.048 -0.047 0.000 1.291 139 H CB -0.444 29.281 29.762 -0.062 0.000 1.369 139 H HN 0.065 nan 8.280 nan 0.000 0.492 140 T N 1.173 115.690 114.554 -0.061 0.000 2.635 140 T HA -0.198 4.152 4.350 0.000 0.000 0.267 140 T C 2.292 176.916 174.700 -0.127 0.000 1.040 140 T CA 1.725 63.767 62.100 -0.098 0.000 1.156 140 T CB -0.508 68.371 68.868 0.018 0.000 0.863 140 T HN 0.238 nan 8.240 nan 0.000 0.430 141 L N 0.381 121.548 121.223 -0.094 0.000 2.043 141 L HA -0.163 4.177 4.340 0.000 0.000 0.212 141 L C 2.977 179.760 176.870 -0.145 0.000 1.075 141 L CA 1.284 56.051 54.840 -0.121 0.000 0.752 141 L CB -0.486 41.476 42.059 -0.163 0.000 0.891 141 L HN 0.112 nan 8.230 nan 0.000 0.432 142 R N -0.192 120.206 120.500 -0.171 0.000 2.092 142 R HA -0.111 4.230 4.340 0.000 0.000 0.231 142 R C 2.343 178.532 176.300 -0.185 0.000 1.119 142 R CA 1.857 57.858 56.100 -0.164 0.000 0.970 142 R CB -1.387 28.822 30.300 -0.151 0.000 0.864 142 R HN 0.541 nan 8.270 nan 0.000 0.440 143 T N -1.119 113.275 114.554 -0.265 0.000 3.035 143 T HA -0.035 4.315 4.350 0.000 0.000 0.268 143 T C 1.691 176.313 174.700 -0.129 0.000 1.109 143 T CA 1.005 62.972 62.100 -0.221 0.000 1.119 143 T CB -0.281 68.416 68.868 -0.285 0.000 0.900 143 T HN 0.143 nan 8.240 nan 0.000 0.503 144 V N -2.319 117.527 119.914 -0.114 0.000 3.514 144 V HA 0.720 4.841 4.120 0.000 0.000 0.301 144 V C 1.625 177.676 176.094 -0.071 0.000 1.346 144 V CA -0.032 62.221 62.300 -0.079 0.000 1.156 144 V CB -0.896 30.887 31.823 -0.067 0.000 1.029 144 V HN 0.683 nan 8.190 nan 0.000 0.428 145 G N -0.010 108.743 108.800 -0.078 0.000 2.175 145 G HA2 -0.205 3.756 3.960 0.000 0.000 0.244 145 G HA3 -0.205 3.756 3.960 0.000 0.000 0.244 145 G C 0.034 174.894 174.900 -0.067 0.000 0.982 145 G CA -0.066 44.995 45.100 -0.065 0.000 0.641 145 G HN 0.798 nan 8.290 nan 0.000 0.527 146 V N 2.493 122.357 119.914 -0.084 0.000 2.488 146 V HA 0.451 4.571 4.120 0.000 0.000 0.277 146 V C 0.767 176.809 176.094 -0.087 0.000 1.046 146 V CA 0.083 62.331 62.300 -0.087 0.000 0.986 146 V CB 0.981 32.736 31.823 -0.114 0.000 0.989 146 V HN 0.591 nan 8.190 nan 0.000 0.475 147 D N 4.209 124.568 120.400 -0.067 0.000 2.383 147 D HA 0.217 4.857 4.640 0.000 0.000 0.248 147 D C 1.013 177.275 176.300 -0.064 0.000 1.170 147 D CA -0.629 53.335 54.000 -0.060 0.000 0.977 147 D CB 0.811 41.585 40.800 -0.043 0.000 1.120 147 D HN 0.314 nan 8.370 nan 0.000 0.481 148 R N -0.244 120.222 120.500 -0.058 0.000 2.096 148 R HA -0.153 4.187 4.340 0.000 0.000 0.235 148 R C 2.066 178.365 176.300 -0.001 0.000 1.127 148 R CA 1.658 57.729 56.100 -0.049 0.000 0.968 148 R CB -0.467 29.793 30.300 -0.067 0.000 0.861 148 R HN 0.811 nan 8.270 nan 0.000 0.440 149 E N 1.120 121.317 120.200 -0.006 0.000 2.077 149 E HA -0.200 4.150 4.350 0.000 0.000 0.193 149 E C 1.910 178.565 176.600 0.091 0.000 0.989 149 E CA 1.380 57.809 56.400 0.047 0.000 0.800 149 E CB -0.139 29.571 29.700 0.017 0.000 0.746 149 E HN 0.326 nan 8.360 nan 0.000 0.452 150 A N 1.313 124.150 122.820 0.029 0.000 1.897 150 A HA -0.043 4.277 4.320 0.000 0.000 0.215 150 A C 2.257 179.838 177.584 -0.005 0.000 1.181 150 A CA 1.215 53.261 52.037 0.014 0.000 0.620 150 A CB -0.539 18.449 19.000 -0.019 0.000 0.821 150 A HN 0.340 nan 8.150 nan 0.000 0.443 151 I N -1.924 118.607 120.570 -0.065 0.000 2.226 151 I HA -0.212 3.958 4.170 0.000 0.000 0.245 151 I C 2.321 178.432 176.117 -0.011 0.000 1.100 151 I CA 1.351 62.524 61.300 -0.213 0.000 1.374 151 I CB -0.321 37.453 38.000 -0.376 0.000 1.057 151 I HN 0.396 nan 8.210 nan 0.000 0.413 152 F N 1.949 121.865 119.950 -0.055 0.000 2.171 152 F HA -0.235 4.292 4.527 0.000 0.000 0.300 152 F C 2.446 178.274 175.800 0.047 0.000 1.090 152 F CA 1.894 59.910 58.000 0.026 0.000 1.293 152 F CB -0.164 38.840 39.000 0.007 0.000 1.013 152 F HN -0.007 nan 8.300 nan 0.000 0.486 153 E N 0.286 120.542 120.200 0.093 0.000 2.110 153 E HA -0.134 4.216 4.350 0.000 0.000 0.193 153 E C 2.195 178.779 176.600 -0.026 0.000 0.988 153 E CA 1.329 57.727 56.400 -0.003 0.000 0.804 153 E CB -0.453 29.270 29.700 0.039 0.000 0.745 153 E HN 0.365 nan 8.360 nan 0.000 0.458 154 A N 0.351 123.198 122.820 0.045 0.000 1.933 154 A HA -0.138 4.183 4.320 0.000 0.000 0.218 154 A C 2.151 179.809 177.584 0.124 0.000 1.175 154 A CA 1.462 53.565 52.037 0.110 0.000 0.628 154 A CB -0.729 18.390 19.000 0.199 0.000 0.814 154 A HN 0.387 nan 8.150 nan 0.000 0.444 155 L N -0.194 121.130 121.223 0.169 0.000 2.056 155 L HA -0.111 4.229 4.340 0.000 0.000 0.207 155 L C 2.166 178.965 176.870 -0.118 0.000 1.078 155 L CA 2.254 57.133 54.840 0.065 0.000 0.749 155 L CB -0.541 41.574 42.059 0.094 0.000 0.901 155 L HN 0.339 nan 8.230 nan 0.000 0.433 156 K N -0.428 119.837 120.400 -0.225 0.000 2.026 156 K HA -0.103 4.217 4.320 0.000 0.000 0.208 156 K C 2.120 178.632 176.600 -0.147 0.000 1.048 156 K CA 1.417 57.562 56.287 -0.235 0.000 0.929 156 K CB -0.463 31.862 32.500 -0.290 0.000 0.713 156 K HN 0.477 nan 8.250 nan 0.000 0.439 157 A N 1.539 124.286 122.820 -0.121 0.000 1.902 157 A HA -0.138 4.182 4.320 0.000 0.000 0.217 157 A C 2.385 179.902 177.584 -0.112 0.000 1.181 157 A CA 1.879 53.842 52.037 -0.123 0.000 0.623 157 A CB -0.791 18.134 19.000 -0.125 0.000 0.818 157 A HN 0.339 nan 8.150 nan 0.000 0.443 158 A N 0.001 122.767 122.820 -0.089 0.000 1.865 158 A HA 0.093 4.413 4.320 0.000 0.000 0.217 158 A C 2.558 180.087 177.584 -0.093 0.000 1.191 158 A CA 2.452 54.435 52.037 -0.090 0.000 0.623 158 A CB -1.209 17.735 19.000 -0.093 0.000 0.826 158 A HN 1.134 nan 8.150 nan 0.000 0.444 159 A N -0.122 122.640 122.820 -0.097 0.000 1.883 159 A HA -0.133 4.187 4.320 0.000 0.000 0.217 159 A C 2.149 179.687 177.584 -0.076 0.000 1.186 159 A CA 1.688 53.674 52.037 -0.085 0.000 0.624 159 A CB -0.705 18.240 19.000 -0.092 0.000 0.822 159 A HN 0.524 nan 8.150 nan 0.000 0.444 160 I N -0.454 120.064 120.570 -0.087 0.000 2.179 160 I HA -0.223 3.947 4.170 0.000 0.000 0.242 160 I C 2.323 178.394 176.117 -0.076 0.000 1.088 160 I CA 1.238 62.490 61.300 -0.079 0.000 1.357 160 I CB -0.417 37.527 38.000 -0.092 0.000 1.051 160 I HN 0.151 nan 8.210 nan 0.000 0.409 161 V N 0.061 119.920 119.914 -0.091 0.000 2.392 161 V HA -0.306 3.814 4.120 0.000 0.000 0.249 161 V C 2.615 178.671 176.094 -0.062 0.000 1.059 161 V CA 2.226 64.475 62.300 -0.085 0.000 1.051 161 V CB -0.621 31.140 31.823 -0.102 0.000 0.658 161 V HN 0.504 nan 8.190 nan 0.000 0.455 162 S N 0.399 116.063 115.700 -0.060 0.000 2.383 162 S HA -0.096 4.374 4.470 0.000 0.000 0.227 162 S C 2.051 176.631 174.600 -0.033 0.000 1.026 162 S CA 1.617 59.790 58.200 -0.045 0.000 0.981 162 S CB -0.430 62.742 63.200 -0.047 0.000 0.818 162 S HN 0.621 nan 8.310 nan 0.000 0.472 163 G N 0.803 109.583 108.800 -0.035 0.000 2.402 163 G HA2 -0.097 3.863 3.960 0.000 0.000 0.216 163 G HA3 -0.097 3.863 3.960 0.000 0.000 0.216 163 G C 1.474 176.364 174.900 -0.017 0.000 1.162 163 G CA 0.968 46.056 45.100 -0.021 0.000 0.777 163 G HN 0.459 nan 8.290 nan 0.000 0.539 164 V N 1.708 121.604 119.914 -0.030 0.000 2.287 164 V HA -0.175 3.945 4.120 0.000 0.000 0.248 164 V C 3.346 179.428 176.094 -0.020 0.000 1.053 164 V CA 2.109 64.391 62.300 -0.029 0.000 1.027 164 V CB -0.939 30.860 31.823 -0.040 0.000 0.646 164 V HN 0.464 nan 8.190 nan 0.000 0.447 165 A N -0.420 122.387 122.820 -0.022 0.000 1.933 165 A HA -0.300 4.020 4.320 0.000 0.000 0.218 165 A C 2.181 179.763 177.584 -0.004 0.000 1.175 165 A CA 2.233 54.261 52.037 -0.015 0.000 0.628 165 A CB -0.498 18.490 19.000 -0.020 0.000 0.814 165 A HN 0.584 nan 8.150 nan 0.000 0.444 166 Q N -0.052 119.748 119.800 -0.000 0.000 2.049 166 Q HA 0.043 4.383 4.340 0.000 0.000 0.198 166 Q C 2.046 178.063 176.000 0.029 0.000 0.971 166 Q CA 2.211 58.022 55.803 0.012 0.000 0.833 166 Q CB -0.659 28.087 28.738 0.013 0.000 0.896 166 Q HN 0.496 nan 8.270 nan 0.000 0.434 167 A N 0.496 123.335 122.820 0.031 0.000 1.883 167 A HA -0.141 4.179 4.320 0.000 0.000 0.217 167 A C 2.164 179.765 177.584 0.028 0.000 1.186 167 A CA 1.608 53.674 52.037 0.048 0.000 0.624 167 A CB -0.873 18.135 19.000 0.013 0.000 0.822 167 A HN 0.470 nan 8.150 nan 0.000 0.444 168 L N -1.028 120.198 121.223 0.006 0.000 2.093 168 L HA -0.145 4.195 4.340 0.000 0.000 0.208 168 L C 3.067 179.944 176.870 0.011 0.000 1.085 168 L CA 0.896 55.737 54.840 0.000 0.000 0.755 168 L CB -0.545 41.510 42.059 -0.008 0.000 0.904 168 L HN 0.452 nan 8.230 nan 0.000 0.435 169 A N -0.371 122.457 122.820 0.014 0.000 1.933 169 A HA -0.176 4.144 4.320 0.000 0.000 0.218 169 A C 2.352 179.950 177.584 0.024 0.000 1.175 169 A CA 2.196 54.242 52.037 0.015 0.000 0.628 169 A CB -0.755 18.252 19.000 0.012 0.000 0.814 169 A HN 0.357 nan 8.150 nan 0.000 0.444 170 T N 0.923 115.500 114.554 0.039 0.000 2.737 170 T HA -0.133 4.217 4.350 0.000 0.000 0.265 170 T C 1.870 176.605 174.700 0.059 0.000 1.038 170 T CA 1.692 63.825 62.100 0.055 0.000 1.144 170 T CB -0.592 68.331 68.868 0.092 0.000 0.866 170 T HN 0.705 nan 8.240 nan 0.000 0.434 171 I N 0.423 121.029 120.570 0.059 0.000 2.394 171 I HA -0.021 4.149 4.170 0.000 0.000 0.251 171 I C 2.444 178.577 176.117 0.027 0.000 1.136 171 I CA 1.601 62.929 61.300 0.047 0.000 1.425 171 I CB -0.444 37.569 38.000 0.021 0.000 1.079 171 I HN 0.070 nan 8.210 nan 0.000 0.425 172 E N 2.159 122.370 120.200 0.019 0.000 2.110 172 E HA -0.142 4.208 4.350 0.000 0.000 0.193 172 E C 2.140 178.749 176.600 0.014 0.000 0.988 172 E CA 1.812 58.219 56.400 0.013 0.000 0.804 172 E CB -0.224 29.481 29.700 0.009 0.000 0.745 172 E HN 0.597 nan 8.360 nan 0.000 0.458 173 A N -0.209 122.621 122.820 0.017 0.000 2.067 173 A HA 0.071 4.391 4.320 0.000 0.000 0.217 173 A C 1.883 179.477 177.584 0.017 0.000 1.156 173 A CA 0.562 52.608 52.037 0.015 0.000 0.683 173 A CB -0.180 18.828 19.000 0.014 0.000 0.808 173 A HN 0.310 nan 8.150 nan 0.000 0.455 174 L N 0.544 121.781 121.223 0.024 0.000 2.628 174 L HA 0.107 4.447 4.340 0.000 0.000 0.229 174 L C 1.042 177.926 176.870 0.022 0.000 1.137 174 L CA 0.158 55.013 54.840 0.025 0.000 0.909 174 L CB -0.027 42.055 42.059 0.039 0.000 1.137 174 L HN 0.494 nan 8.230 nan 0.000 0.470 175 S N 0.000 115.711 115.700 0.018 0.000 2.498 175 S HA 0.000 4.470 4.470 0.000 0.000 0.327 175 S CA 0.000 58.208 58.200 0.014 0.000 1.107 175 S CB 0.000 63.207 63.200 0.012 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517