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_C DATA FIRST_RESID 3 DATA SEQUENCE IEKLKAALPE YAKDIKLNLS SITRSSVLDQ EQLWGTLLAS AAATRNPQVL DATA SEQUENCE ADIGAEATDH LSAAARHAAL GAAAIMGMNN VFYRGRGFLE GRYDDLRPGL DATA SEQUENCE RMNIIANPGI PKANFELWSF AVSAINGCSH CLVAHEHTLR TVGVDREAIF DATA SEQUENCE EALKAAAIVS GVAQALATIE ALS 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 3 I HA 0.000 nan 4.170 nan 0.000 0.288 3 I C 0.000 176.148 176.117 0.052 0.000 1.063 3 I CA 0.000 61.359 61.300 0.099 0.000 1.566 3 I CB 0.000 38.079 38.000 0.131 0.000 1.214 4 E N 2.468 122.698 120.200 0.050 0.000 2.160 4 E HA -0.148 4.204 4.350 0.004 0.000 0.195 4 E C 1.770 178.380 176.600 0.017 0.000 0.991 4 E CA 1.219 57.636 56.400 0.029 0.000 0.810 4 E CB 0.124 29.841 29.700 0.028 0.000 0.742 4 E HN 0.541 nan 8.360 nan 0.000 0.466 5 K N 0.391 120.802 120.400 0.019 0.000 1.984 5 K HA -0.044 4.279 4.320 0.004 0.000 0.209 5 K C 2.466 179.068 176.600 0.003 0.000 1.046 5 K CA 0.758 57.051 56.287 0.010 0.000 0.934 5 K CB -0.342 32.165 32.500 0.012 0.000 0.717 5 K HN 0.027 nan 8.250 nan 0.000 0.438 6 L N 1.698 122.925 121.223 0.007 0.000 2.021 6 L HA -0.311 4.032 4.340 0.004 0.000 0.215 6 L C 2.370 179.232 176.870 -0.014 0.000 1.074 6 L CA 1.684 56.523 54.840 -0.003 0.000 0.760 6 L CB -0.527 41.532 42.059 0.000 0.000 0.889 6 L HN 0.181 nan 8.230 nan 0.000 0.433 7 K N -0.077 120.316 120.400 -0.011 0.000 1.987 7 K HA -0.233 4.089 4.320 0.004 0.000 0.216 7 K C 2.174 178.758 176.600 -0.027 0.000 1.051 7 K CA 1.777 58.053 56.287 -0.019 0.000 0.942 7 K CB -0.583 31.910 32.500 -0.011 0.000 0.722 7 K HN 0.328 nan 8.250 nan 0.000 0.444 8 A N 1.175 123.983 122.820 -0.020 0.000 2.024 8 A HA -0.140 4.182 4.320 0.004 0.000 0.220 8 A C 2.282 179.845 177.584 -0.034 0.000 1.164 8 A CA 1.906 53.928 52.037 -0.025 0.000 0.643 8 A CB -0.754 18.236 19.000 -0.016 0.000 0.806 8 A HN 0.402 nan 8.150 nan 0.000 0.451 9 A N -0.720 122.082 122.820 -0.030 0.000 2.067 9 A HA 0.305 4.628 4.320 0.004 0.000 0.217 9 A C 1.043 178.594 177.584 -0.055 0.000 1.156 9 A CA 0.072 52.088 52.037 -0.034 0.000 0.683 9 A CB -0.357 18.630 19.000 -0.022 0.000 0.808 9 A HN 0.450 nan 8.150 nan 0.000 0.455 10 L N 1.666 122.850 121.223 -0.065 0.000 2.456 10 L HA 0.180 4.523 4.340 0.004 0.000 0.272 10 L C -1.776 174.995 176.870 -0.164 0.000 1.189 10 L CA -1.674 53.108 54.840 -0.098 0.000 0.846 10 L CB 0.326 42.336 42.059 -0.082 0.000 1.111 10 L HN 0.198 nan 8.230 nan 0.000 0.475 11 P HA 0.015 nan 4.420 nan 0.000 0.274 11 P C 0.037 177.040 177.300 -0.496 0.000 1.246 11 P CA -0.328 62.471 63.100 -0.502 0.000 0.795 11 P CB 1.035 32.154 31.700 -0.970 0.000 1.006 12 E N 1.712 121.654 120.200 -0.431 0.000 2.110 12 E HA -0.220 4.133 4.350 0.004 0.000 0.193 12 E C 1.584 178.081 176.600 -0.171 0.000 0.988 12 E CA 1.691 57.957 56.400 -0.224 0.000 0.804 12 E CB -1.201 28.437 29.700 -0.104 0.000 0.745 12 E HN 0.581 nan 8.360 nan 0.000 0.458 13 Y N -1.882 118.416 120.300 -0.003 0.000 2.632 13 Y HA 0.390 4.942 4.550 0.004 0.000 0.301 13 Y C 1.274 177.171 175.900 -0.005 0.000 1.172 13 Y CA 0.409 58.507 58.100 -0.004 0.000 1.328 13 Y CB -0.799 37.658 38.460 -0.004 0.000 1.016 13 Y HN 0.077 nan 8.280 nan 0.000 0.529 14 A N 0.649 123.425 122.820 -0.074 0.000 2.574 14 A HA 0.215 4.537 4.320 0.004 0.000 0.283 14 A C 1.931 179.495 177.584 -0.034 0.000 1.270 14 A CA -0.319 51.715 52.037 -0.005 0.000 0.945 14 A CB -0.388 18.578 19.000 -0.057 0.000 1.127 14 A HN 0.390 nan 8.150 nan 0.000 0.522 15 K N 0.586 120.969 120.400 -0.030 0.000 2.074 15 K HA -0.222 4.100 4.320 0.004 0.000 0.209 15 K C 0.974 177.566 176.600 -0.013 0.000 1.048 15 K CA 1.967 58.238 56.287 -0.026 0.000 0.926 15 K CB -0.125 32.366 32.500 -0.015 0.000 0.713 15 K HN 0.472 nan 8.250 nan 0.000 0.444 16 D N 0.877 121.278 120.400 0.002 0.000 2.104 16 D HA -0.188 4.455 4.640 0.004 0.000 0.194 16 D C 1.971 178.267 176.300 -0.008 0.000 0.994 16 D CA 1.211 55.212 54.000 0.002 0.000 0.830 16 D CB -0.063 40.744 40.800 0.011 0.000 0.959 16 D HN 0.240 nan 8.370 nan 0.000 0.452 17 I N 1.284 121.849 120.570 -0.008 0.000 2.226 17 I HA -0.211 3.962 4.170 0.004 0.000 0.245 17 I C 2.414 178.515 176.117 -0.027 0.000 1.100 17 I CA 0.939 62.228 61.300 -0.017 0.000 1.374 17 I CB -0.969 37.023 38.000 -0.013 0.000 1.057 17 I HN 0.032 nan 8.210 nan 0.000 0.413 18 K N 0.700 121.082 120.400 -0.029 0.000 2.032 18 K HA -0.212 4.110 4.320 0.004 0.000 0.209 18 K C 2.181 178.765 176.600 -0.026 0.000 1.048 18 K CA 1.441 57.709 56.287 -0.031 0.000 0.927 18 K CB -0.036 32.443 32.500 -0.036 0.000 0.712 18 K HN 0.084 nan 8.250 nan 0.000 0.441 19 L N 1.771 122.981 121.223 -0.021 0.000 2.093 19 L HA -0.129 4.214 4.340 0.004 0.000 0.208 19 L C 1.923 178.780 176.870 -0.022 0.000 1.085 19 L CA 1.463 56.293 54.840 -0.017 0.000 0.755 19 L CB -0.729 41.323 42.059 -0.011 0.000 0.904 19 L HN 0.239 nan 8.230 nan 0.000 0.435 20 N N -0.607 118.078 118.700 -0.026 0.000 2.244 20 N HA -0.159 4.583 4.740 0.004 0.000 0.183 20 N C 1.823 177.303 175.510 -0.050 0.000 1.016 20 N CA 0.940 53.970 53.050 -0.035 0.000 0.866 20 N CB -0.173 38.292 38.487 -0.036 0.000 0.980 20 N HN 0.207 nan 8.380 nan 0.000 0.430 21 L N 1.048 122.241 121.223 -0.051 0.000 2.093 21 L HA 0.022 4.365 4.340 0.004 0.000 0.208 21 L C 1.989 178.821 176.870 -0.063 0.000 1.085 21 L CA 1.454 56.254 54.840 -0.067 0.000 0.755 21 L CB -0.607 41.419 42.059 -0.055 0.000 0.904 21 L HN -0.048 nan 8.230 nan 0.000 0.435 22 S N -1.426 114.251 115.700 -0.038 0.000 2.402 22 S HA -0.144 4.328 4.470 0.004 0.000 0.229 22 S C 2.072 176.655 174.600 -0.027 0.000 1.021 22 S CA 1.219 59.405 58.200 -0.024 0.000 0.974 22 S CB -0.286 62.907 63.200 -0.010 0.000 0.800 22 S HN 0.616 nan 8.310 nan 0.000 0.484 23 S N 1.122 116.802 115.700 -0.034 0.000 2.377 23 S HA 0.032 4.505 4.470 0.004 0.000 0.223 23 S C 1.796 176.366 174.600 -0.050 0.000 1.030 23 S CA 0.449 58.631 58.200 -0.030 0.000 0.970 23 S CB -0.300 62.886 63.200 -0.023 0.000 0.830 23 S HN 0.349 nan 8.310 nan 0.000 0.473 24 I N 2.441 122.963 120.570 -0.079 0.000 2.361 24 I HA -0.110 4.062 4.170 0.004 0.000 0.251 24 I C 2.299 178.318 176.117 -0.163 0.000 1.133 24 I CA 1.953 63.183 61.300 -0.116 0.000 1.413 24 I CB -0.667 37.247 38.000 -0.144 0.000 1.073 24 I HN 0.547 nan 8.210 nan 0.000 0.424 25 T N -2.608 111.847 114.554 -0.164 0.000 3.163 25 T HA -0.034 4.319 4.350 0.004 0.000 0.260 25 T C 1.596 176.258 174.700 -0.064 0.000 1.156 25 T CA 0.596 62.581 62.100 -0.190 0.000 1.072 25 T CB -0.482 68.321 68.868 -0.109 0.000 0.937 25 T HN 0.375 nan 8.240 nan 0.000 0.528 26 R N 0.823 121.298 120.500 -0.042 0.000 2.543 26 R HA 0.338 4.680 4.340 0.004 0.000 0.323 26 R C 0.584 176.884 176.300 0.001 0.000 1.002 26 R CA -0.211 55.891 56.100 0.004 0.000 1.106 26 R CB 0.490 30.796 30.300 0.011 0.000 1.280 26 R HN 0.283 nan 8.270 nan 0.000 0.549 27 S N 0.849 116.533 115.700 -0.028 0.000 2.573 27 S HA -0.067 4.406 4.470 0.004 0.000 0.297 27 S C 1.285 175.893 174.600 0.015 0.000 1.280 27 S CA 0.302 58.493 58.200 -0.014 0.000 1.061 27 S CB 0.599 63.775 63.200 -0.040 0.000 0.812 27 S HN 0.449 nan 8.310 nan 0.000 0.500 28 S N 3.197 118.910 115.700 0.022 0.000 2.520 28 S HA 0.090 4.562 4.470 0.004 0.000 0.219 28 S C 1.362 175.980 174.600 0.030 0.000 1.028 28 S CA 0.285 58.503 58.200 0.030 0.000 0.921 28 S CB 0.030 63.246 63.200 0.028 0.000 0.844 28 S HN 0.531 nan 8.310 nan 0.000 0.495 29 V N 1.884 121.814 119.914 0.028 0.000 2.591 29 V HA 0.256 4.378 4.120 0.004 0.000 0.249 29 V C 0.896 177.007 176.094 0.028 0.000 1.053 29 V CA 0.864 63.180 62.300 0.028 0.000 1.068 29 V CB -0.632 31.212 31.823 0.035 0.000 0.689 29 V HN 0.447 nan 8.190 nan 0.000 0.462 30 L N 1.351 122.592 121.223 0.030 0.000 2.322 30 L HA 0.434 4.777 4.340 0.004 0.000 0.279 30 L C -0.068 176.838 176.870 0.061 0.000 1.036 30 L CA -0.848 54.016 54.840 0.040 0.000 0.807 30 L CB 1.436 43.516 42.059 0.035 0.000 1.226 30 L HN 0.300 nan 8.230 nan 0.000 0.433 31 D N 0.246 120.693 120.400 0.079 0.000 2.414 31 D HA 0.008 4.650 4.640 0.004 0.000 0.251 31 D C 0.792 177.193 176.300 0.168 0.000 1.252 31 D CA -0.489 53.575 54.000 0.108 0.000 0.999 31 D CB 0.593 41.450 40.800 0.094 0.000 1.093 31 D HN 0.556 nan 8.370 nan 0.000 0.515 32 Q N -0.636 119.290 119.800 0.210 0.000 2.014 32 Q HA -0.328 4.014 4.340 0.004 0.000 0.207 32 Q C 1.934 178.151 176.000 0.363 0.000 0.993 32 Q CA 2.086 58.087 55.803 0.329 0.000 0.850 32 Q CB -0.120 28.787 28.738 0.282 0.000 0.916 32 Q HN 0.700 nan 8.270 nan 0.000 0.417 33 E N -0.449 119.926 120.200 0.291 0.000 2.077 33 E HA -0.254 4.098 4.350 0.004 0.000 0.193 33 E C 2.118 178.997 176.600 0.465 0.000 0.989 33 E CA 1.400 58.014 56.400 0.357 0.000 0.800 33 E CB 0.019 29.902 29.700 0.305 0.000 0.746 33 E HN 0.458 nan 8.360 nan 0.000 0.452 34 Q N 0.085 120.088 119.800 0.337 0.000 2.030 34 Q HA -0.206 4.136 4.340 0.004 0.000 0.204 34 Q C 2.370 178.574 176.000 0.340 0.000 0.986 34 Q CA 1.582 57.593 55.803 0.347 0.000 0.843 34 Q CB -0.238 28.590 28.738 0.150 0.000 0.904 34 Q HN 0.280 nan 8.270 nan 0.000 0.420 35 L N -0.373 120.950 121.223 0.168 0.000 1.976 35 L HA -0.156 4.186 4.340 0.004 0.000 0.209 35 L C 1.775 178.557 176.870 -0.146 0.000 1.071 35 L CA 1.899 56.721 54.840 -0.030 0.000 0.746 35 L CB -0.736 41.238 42.059 -0.142 0.000 0.890 35 L HN 0.290 nan 8.230 nan 0.000 0.432 36 W N -0.281 121.016 121.300 -0.005 0.000 2.425 36 W HA 0.025 4.688 4.660 0.004 0.000 0.277 36 W C 2.391 178.801 176.519 -0.181 0.000 1.231 36 W CA 1.080 58.367 57.345 -0.096 0.000 1.248 36 W CB -0.700 28.703 29.460 -0.095 0.000 1.117 36 W HN 0.328 nan 8.180 nan 0.000 0.568 37 G N -0.934 107.870 108.800 0.008 0.000 2.403 37 G HA2 -0.177 3.785 3.960 0.004 0.000 0.216 37 G HA3 -0.177 3.785 3.960 0.004 0.000 0.216 37 G C 1.434 175.763 174.900 -0.951 0.000 1.154 37 G CA 1.499 46.171 45.100 -0.713 0.000 0.784 37 G HN 0.157 nan 8.290 nan 0.000 0.538 38 T N 1.383 115.781 114.554 -0.260 0.000 2.857 38 T HA 0.034 4.387 4.350 0.004 0.000 0.266 38 T C 2.429 177.023 174.700 -0.177 0.000 1.048 38 T CA 0.586 62.634 62.100 -0.086 0.000 1.139 38 T CB -0.139 68.794 68.868 0.107 0.000 0.874 38 T HN 0.135 nan 8.240 nan 0.000 0.455 39 L N 0.384 121.477 121.223 -0.217 0.000 2.046 39 L HA -0.035 4.308 4.340 0.004 0.000 0.208 39 L C 2.415 179.192 176.870 -0.155 0.000 1.077 39 L CA 0.728 55.432 54.840 -0.226 0.000 0.747 39 L CB -0.527 41.296 42.059 -0.394 0.000 0.896 39 L HN 0.214 nan 8.230 nan 0.000 0.432 40 L N 0.110 121.238 121.223 -0.159 0.000 2.027 40 L HA -0.086 4.257 4.340 0.004 0.000 0.206 40 L C 2.641 179.408 176.870 -0.172 0.000 1.074 40 L CA 1.984 56.742 54.840 -0.137 0.000 0.745 40 L CB -0.781 41.179 42.059 -0.165 0.000 0.898 40 L HN 0.131 nan 8.230 nan 0.000 0.433 41 A N -1.322 121.338 122.820 -0.266 0.000 1.858 41 A HA -0.210 4.112 4.320 0.004 0.000 0.216 41 A C 2.384 179.899 177.584 -0.116 0.000 1.190 41 A CA 2.145 54.065 52.037 -0.196 0.000 0.617 41 A CB -1.133 17.734 19.000 -0.221 0.000 0.827 41 A HN 0.513 nan 8.150 nan 0.000 0.443 42 S N -0.093 115.539 115.700 -0.113 0.000 2.365 42 S HA -0.136 4.337 4.470 0.004 0.000 0.225 42 S C 2.320 176.877 174.600 -0.072 0.000 1.039 42 S CA 1.413 59.562 58.200 -0.084 0.000 1.033 42 S CB -0.605 62.541 63.200 -0.090 0.000 0.887 42 S HN 0.840 nan 8.310 nan 0.000 0.447 43 A N 1.567 124.342 122.820 -0.075 0.000 1.917 43 A HA -0.021 4.301 4.320 0.004 0.000 0.219 43 A C 2.369 179.929 177.584 -0.040 0.000 1.182 43 A CA 1.953 53.959 52.037 -0.052 0.000 0.633 43 A CB -1.157 17.817 19.000 -0.042 0.000 0.819 43 A HN 0.548 nan 8.150 nan 0.000 0.448 44 A N -0.314 122.479 122.820 -0.045 0.000 1.898 44 A HA 0.194 4.517 4.320 0.004 0.000 0.216 44 A C 2.464 180.034 177.584 -0.024 0.000 1.181 44 A CA 1.969 53.988 52.037 -0.030 0.000 0.620 44 A CB -0.988 17.993 19.000 -0.031 0.000 0.819 44 A HN 1.152 nan 8.150 nan 0.000 0.442 45 A N -0.238 122.562 122.820 -0.033 0.000 2.070 45 A HA -0.047 4.275 4.320 0.004 0.000 0.220 45 A C 2.255 179.825 177.584 -0.023 0.000 1.159 45 A CA 2.163 54.184 52.037 -0.026 0.000 0.656 45 A CB -1.196 17.783 19.000 -0.036 0.000 0.800 45 A HN 0.786 nan 8.150 nan 0.000 0.453 46 T N -4.381 110.157 114.554 -0.026 0.000 3.085 46 T HA -0.016 4.337 4.350 0.004 0.000 0.263 46 T C 1.041 175.733 174.700 -0.013 0.000 1.127 46 T CA 0.678 62.766 62.100 -0.021 0.000 1.103 46 T CB -0.148 68.706 68.868 -0.024 0.000 0.921 46 T HN 0.481 nan 8.240 nan 0.000 0.510 47 R N 0.348 120.842 120.500 -0.011 0.000 3.994 47 R HA -0.136 4.206 4.340 0.004 0.000 0.403 47 R C -0.208 176.090 176.300 -0.004 0.000 1.126 47 R CA 0.906 57.003 56.100 -0.005 0.000 1.143 47 R CB -2.997 27.302 30.300 -0.002 0.000 1.695 47 R HN 0.634 nan 8.270 nan 0.000 0.555 48 N N 2.101 120.798 118.700 -0.006 0.000 2.406 48 N HA 0.103 4.846 4.740 0.004 0.000 0.251 48 N C -1.111 174.397 175.510 -0.003 0.000 1.069 48 N CA -1.487 51.560 53.050 -0.004 0.000 0.947 48 N CB 1.251 39.735 38.487 -0.005 0.000 1.111 48 N HN -0.050 nan 8.380 nan 0.000 0.497 49 P HA -0.179 nan 4.420 nan 0.000 0.217 49 P C 1.048 178.349 177.300 0.002 0.000 1.150 49 P CA 1.151 64.252 63.100 0.001 0.000 0.832 49 P CB 0.571 32.273 31.700 0.003 0.000 0.787 50 Q N 0.626 120.427 119.800 0.001 0.000 2.020 50 Q HA -0.102 4.241 4.340 0.004 0.000 0.202 50 Q C 2.186 178.187 176.000 0.002 0.000 0.982 50 Q CA 1.737 57.541 55.803 0.002 0.000 0.838 50 Q CB -1.357 27.381 28.738 0.001 0.000 0.899 50 Q HN -0.000 nan 8.270 nan 0.000 0.423 51 V N 0.702 120.615 119.914 -0.001 0.000 2.287 51 V HA -0.243 3.880 4.120 0.004 0.000 0.248 51 V C 2.307 178.401 176.094 0.001 0.000 1.053 51 V CA 1.701 64.000 62.300 -0.003 0.000 1.027 51 V CB -0.874 30.943 31.823 -0.011 0.000 0.646 51 V HN 0.439 nan 8.190 nan 0.000 0.447 52 L N 0.944 122.165 121.223 -0.002 0.000 2.042 52 L HA -0.113 4.230 4.340 0.004 0.000 0.210 52 L C 2.423 179.298 176.870 0.007 0.000 1.076 52 L CA 2.393 57.233 54.840 -0.001 0.000 0.749 52 L CB -0.965 41.092 42.059 -0.004 0.000 0.893 52 L HN 0.222 nan 8.230 nan 0.000 0.432 53 A N -0.826 121.998 122.820 0.007 0.000 1.902 53 A HA -0.203 4.120 4.320 0.004 0.000 0.217 53 A C 1.962 179.554 177.584 0.014 0.000 1.181 53 A CA 1.879 53.921 52.037 0.009 0.000 0.623 53 A CB -0.833 18.171 19.000 0.006 0.000 0.818 53 A HN 0.522 nan 8.150 nan 0.000 0.443 54 D N -0.034 120.377 120.400 0.018 0.000 2.084 54 D HA -0.077 4.565 4.640 0.004 0.000 0.196 54 D C 1.858 178.190 176.300 0.054 0.000 0.985 54 D CA 1.126 55.143 54.000 0.028 0.000 0.826 54 D CB -0.329 40.487 40.800 0.026 0.000 0.978 54 D HN 0.472 nan 8.370 nan 0.000 0.456 55 I N 0.765 121.374 120.570 0.066 0.000 2.252 55 I HA -0.135 4.038 4.170 0.004 0.000 0.245 55 I C 2.447 178.637 176.117 0.122 0.000 1.102 55 I CA 1.250 62.629 61.300 0.131 0.000 1.385 55 I CB -0.468 37.584 38.000 0.086 0.000 1.064 55 I HN 0.037 nan 8.210 nan 0.000 0.414 56 G N 0.500 109.333 108.800 0.054 0.000 2.432 56 G HA2 -0.230 3.733 3.960 0.004 0.000 0.219 56 G HA3 -0.230 3.733 3.960 0.004 0.000 0.219 56 G C 1.839 176.740 174.900 0.002 0.000 1.135 56 G CA 0.855 45.969 45.100 0.023 0.000 0.767 56 G HN 0.491 nan 8.290 nan 0.000 0.550 57 A N 0.824 123.647 122.820 0.004 0.000 1.858 57 A HA -0.034 4.289 4.320 0.004 0.000 0.216 57 A C 2.119 179.674 177.584 -0.049 0.000 1.190 57 A CA 1.922 53.949 52.037 -0.017 0.000 0.617 57 A CB -0.499 18.498 19.000 -0.006 0.000 0.827 57 A HN 0.432 nan 8.150 nan 0.000 0.443 58 E N -0.382 119.788 120.200 -0.052 0.000 2.418 58 E HA 0.065 4.417 4.350 0.004 0.000 0.197 58 E C 1.744 178.135 176.600 -0.349 0.000 1.026 58 E CA 0.568 56.874 56.400 -0.157 0.000 0.862 58 E CB -0.163 29.464 29.700 -0.121 0.000 0.799 58 E HN 0.561 nan 8.360 nan 0.000 0.518 59 A N -0.180 122.512 122.820 -0.213 0.000 2.067 59 A HA -0.065 4.258 4.320 0.004 0.000 0.217 59 A C 2.155 179.649 177.584 -0.149 0.000 1.156 59 A CA 1.192 53.109 52.037 -0.200 0.000 0.683 59 A CB -0.353 18.662 19.000 0.025 0.000 0.808 59 A HN 0.229 nan 8.150 nan 0.000 0.455 60 T N 0.542 115.022 114.554 -0.123 0.000 2.962 60 T HA -0.087 4.266 4.350 0.004 0.000 0.270 60 T C 0.909 175.526 174.700 -0.138 0.000 1.088 60 T CA 1.409 63.444 62.100 -0.107 0.000 1.127 60 T CB -0.234 68.583 68.868 -0.084 0.000 0.883 60 T HN 0.498 nan 8.240 nan 0.000 0.493 61 D N -0.081 120.207 120.400 -0.187 0.000 2.339 61 D HA 0.065 4.708 4.640 0.004 0.000 0.217 61 D C 0.861 176.849 176.300 -0.520 0.000 1.050 61 D CA 0.568 54.388 54.000 -0.301 0.000 0.856 61 D CB 0.260 40.865 40.800 -0.325 0.000 0.922 61 D HN 0.508 nan 8.370 nan 0.000 0.518 62 H N -1.145 117.710 119.070 -0.360 0.000 3.457 62 H HA 0.341 4.899 4.556 0.004 0.000 0.255 62 H C 0.155 175.407 175.328 -0.127 0.000 1.082 62 H CA 0.058 55.913 56.048 -0.323 0.000 1.189 62 H CB 1.345 30.666 29.762 -0.736 0.000 1.511 62 H HN -0.103 nan 8.280 nan 0.000 0.527 63 L N 0.657 121.875 121.223 -0.009 0.000 2.354 63 L HA 0.478 4.821 4.340 0.004 0.000 0.264 63 L C 0.101 176.958 176.870 -0.022 0.000 1.008 63 L CA -1.094 53.760 54.840 0.023 0.000 0.819 63 L CB 2.203 44.275 42.059 0.021 0.000 1.339 63 L HN 0.111 nan 8.230 nan 0.000 0.420 64 S N 0.416 116.116 115.700 -0.000 0.000 2.681 64 S HA 0.496 4.969 4.470 0.004 0.000 0.270 64 S C 1.018 175.571 174.600 -0.077 0.000 1.209 64 S CA -0.027 58.158 58.200 -0.024 0.000 0.988 64 S CB 1.572 64.778 63.200 0.010 0.000 1.006 64 S HN 0.713 nan 8.310 nan 0.000 0.558 65 A N 1.014 123.775 122.820 -0.097 0.000 1.883 65 A HA 0.122 4.445 4.320 0.004 0.000 0.217 65 A C 2.397 179.807 177.584 -0.291 0.000 1.186 65 A CA 1.965 53.866 52.037 -0.227 0.000 0.624 65 A CB -1.776 17.176 19.000 -0.081 0.000 0.822 65 A HN 1.331 nan 8.150 nan 0.000 0.444 66 A N -0.195 122.601 122.820 -0.040 0.000 1.877 66 A HA 0.147 4.470 4.320 0.004 0.000 0.216 66 A C 2.529 180.173 177.584 0.101 0.000 1.186 66 A CA 2.219 54.302 52.037 0.076 0.000 0.620 66 A CB -1.075 17.985 19.000 0.099 0.000 0.822 66 A HN 1.089 nan 8.150 nan 0.000 0.443 67 A N -0.258 122.621 122.820 0.099 0.000 1.902 67 A HA -0.172 4.151 4.320 0.004 0.000 0.217 67 A C 2.249 179.860 177.584 0.045 0.000 1.181 67 A CA 1.589 53.751 52.037 0.207 0.000 0.623 67 A CB -0.489 18.638 19.000 0.212 0.000 0.818 67 A HN 0.555 nan 8.150 nan 0.000 0.443 68 R N -1.251 119.188 120.500 -0.103 0.000 2.080 68 R HA -0.148 4.195 4.340 0.004 0.000 0.236 68 R C 2.211 178.460 176.300 -0.086 0.000 1.137 68 R CA 1.652 57.648 56.100 -0.174 0.000 0.943 68 R CB -0.622 29.525 30.300 -0.255 0.000 0.846 68 R HN 0.649 nan 8.270 nan 0.000 0.431 69 H N 0.184 119.284 119.070 0.051 0.000 2.353 69 H HA -0.034 4.523 4.556 0.001 0.000 0.300 69 H C 2.076 177.484 175.328 0.134 0.000 1.090 69 H CA 1.481 57.572 56.048 0.072 0.000 1.327 69 H CB -0.531 29.273 29.762 0.072 0.000 1.383 69 H HN 0.318 nan 8.280 nan 0.000 0.508 70 A N 1.212 124.228 122.820 0.326 0.000 1.902 70 A HA -0.089 4.234 4.320 0.004 0.000 0.217 70 A C 2.719 180.594 177.584 0.485 0.000 1.181 70 A CA 1.862 54.196 52.037 0.494 0.000 0.623 70 A CB -0.834 18.563 19.000 0.662 0.000 0.818 70 A HN 0.448 nan 8.150 nan 0.000 0.443 71 A N -0.104 122.763 122.820 0.080 0.000 1.858 71 A HA -0.038 4.285 4.320 0.004 0.000 0.216 71 A C 2.171 179.710 177.584 -0.074 0.000 1.190 71 A CA 1.506 53.360 52.037 -0.305 0.000 0.617 71 A CB -0.663 17.879 19.000 -0.763 0.000 0.827 71 A HN 0.470 nan 8.150 nan 0.000 0.443 72 L N -0.696 120.522 121.223 -0.009 0.000 2.046 72 L HA -0.118 4.224 4.340 0.004 0.000 0.208 72 L C 2.811 179.737 176.870 0.094 0.000 1.077 72 L CA 1.106 55.965 54.840 0.032 0.000 0.747 72 L CB -0.943 41.153 42.059 0.061 0.000 0.896 72 L HN 0.501 nan 8.230 nan 0.000 0.432 73 G N -0.318 108.589 108.800 0.178 0.000 2.432 73 G HA2 -0.205 3.758 3.960 0.004 0.000 0.219 73 G HA3 -0.205 3.758 3.960 0.004 0.000 0.219 73 G C 1.784 176.847 174.900 0.273 0.000 1.135 73 G CA 0.791 46.029 45.100 0.229 0.000 0.767 73 G HN 0.461 nan 8.290 nan 0.000 0.550 74 A N 1.178 124.152 122.820 0.256 0.000 1.898 74 A HA 0.300 4.622 4.320 0.004 0.000 0.216 74 A C 2.812 180.393 177.584 -0.005 0.000 1.181 74 A CA 2.130 54.162 52.037 -0.008 0.000 0.620 74 A CB -0.745 18.076 19.000 -0.298 0.000 0.819 74 A HN 0.716 nan 8.150 nan 0.000 0.442 75 A N -0.063 122.763 122.820 0.010 0.000 1.877 75 A HA 0.154 4.477 4.320 0.004 0.000 0.216 75 A C 2.522 180.128 177.584 0.036 0.000 1.186 75 A CA 2.170 54.209 52.037 0.003 0.000 0.620 75 A CB -1.062 17.932 19.000 -0.010 0.000 0.822 75 A HN 1.025 nan 8.150 nan 0.000 0.443 76 A N -0.422 122.435 122.820 0.061 0.000 1.858 76 A HA -0.093 4.229 4.320 0.004 0.000 0.216 76 A C 2.119 179.755 177.584 0.086 0.000 1.190 76 A CA 1.751 53.828 52.037 0.067 0.000 0.617 76 A CB -0.628 18.416 19.000 0.073 0.000 0.827 76 A HN 0.572 nan 8.150 nan 0.000 0.443 77 I N -0.908 119.737 120.570 0.126 0.000 2.361 77 I HA -0.191 3.982 4.170 0.004 0.000 0.251 77 I C 2.201 178.406 176.117 0.147 0.000 1.133 77 I CA 1.343 62.734 61.300 0.152 0.000 1.413 77 I CB -0.150 37.992 38.000 0.237 0.000 1.073 77 I HN 0.217 nan 8.210 nan 0.000 0.424 78 M N -0.229 119.442 119.600 0.118 0.000 2.254 78 M HA 0.025 4.507 4.480 0.004 0.000 0.265 78 M C 2.335 178.695 176.300 0.100 0.000 1.066 78 M CA 1.270 56.641 55.300 0.119 0.000 1.123 78 M CB -1.974 30.661 32.600 0.058 0.000 1.388 78 M HN 0.364 nan 8.290 nan 0.000 0.425 79 G N 0.231 109.074 108.800 0.071 0.000 2.469 79 G HA2 -0.269 3.694 3.960 0.004 0.000 0.220 79 G HA3 -0.269 3.694 3.960 0.004 0.000 0.220 79 G C 1.633 176.571 174.900 0.062 0.000 1.136 79 G CA 1.111 46.243 45.100 0.054 0.000 0.759 79 G HN 0.452 nan 8.290 nan 0.000 0.562 80 M N 0.033 119.678 119.600 0.074 0.000 2.171 80 M HA 0.069 4.551 4.480 0.004 0.000 0.260 80 M C 2.387 178.748 176.300 0.102 0.000 1.087 80 M CA 1.339 56.678 55.300 0.065 0.000 1.154 80 M CB -0.122 32.504 32.600 0.044 0.000 1.331 80 M HN 0.098 nan 8.290 nan 0.000 0.431 81 N N 1.508 120.306 118.700 0.163 0.000 2.094 81 N HA -0.169 4.573 4.740 0.004 0.000 0.191 81 N C 1.207 176.904 175.510 0.312 0.000 1.023 81 N CA 2.031 55.258 53.050 0.294 0.000 0.857 81 N CB -0.861 37.891 38.487 0.440 0.000 1.013 81 N HN 0.538 nan 8.380 nan 0.000 0.426 82 N N -0.421 118.407 118.700 0.214 0.000 2.205 82 N HA -0.100 4.642 4.740 0.004 0.000 0.186 82 N C 1.421 176.973 175.510 0.070 0.000 1.015 82 N CA 0.738 53.877 53.050 0.149 0.000 0.862 82 N CB 0.107 38.648 38.487 0.091 0.000 0.986 82 N HN 0.016 nan 8.380 nan 0.000 0.429 83 V N 0.493 120.441 119.914 0.056 0.000 2.346 83 V HA -0.156 3.967 4.120 0.004 0.000 0.244 83 V C 1.742 177.808 176.094 -0.048 0.000 1.037 83 V CA 1.209 63.511 62.300 0.002 0.000 1.029 83 V CB -0.562 31.275 31.823 0.023 0.000 0.663 83 V HN 0.244 nan 8.190 nan 0.000 0.454 84 F N 0.468 120.312 119.950 -0.177 0.000 2.075 84 F HA -0.208 4.322 4.527 0.005 0.000 0.297 84 F C 2.290 177.856 175.800 -0.391 0.000 1.113 84 F CA 1.790 59.600 58.000 -0.317 0.000 1.218 84 F CB -0.551 38.174 39.000 -0.459 0.000 0.984 84 F HN 0.168 nan 8.300 nan 0.000 0.472 85 Y N 0.363 120.530 120.300 -0.223 0.000 2.224 85 Y HA -0.142 4.410 4.550 0.003 0.000 0.289 85 Y C 2.759 178.379 175.900 -0.468 0.000 1.146 85 Y CA 1.758 59.594 58.100 -0.440 0.000 1.182 85 Y CB -0.943 37.377 38.460 -0.233 0.000 0.983 85 Y HN 0.061 nan 8.280 nan 0.000 0.524 86 R N 0.145 120.489 120.500 -0.261 0.000 2.081 86 R HA -0.126 4.217 4.340 0.004 0.000 0.235 86 R C 2.488 178.278 176.300 -0.849 0.000 1.131 86 R CA 1.460 57.243 56.100 -0.528 0.000 0.960 86 R CB -0.769 29.267 30.300 -0.440 0.000 0.856 86 R HN 0.423 nan 8.270 nan 0.000 0.436 87 G N 0.499 108.953 108.800 -0.577 0.000 2.421 87 G HA2 -0.306 3.657 3.960 0.004 0.000 0.216 87 G HA3 -0.306 3.657 3.960 0.004 0.000 0.216 87 G C 1.504 176.153 174.900 -0.418 0.000 1.171 87 G CA 0.716 45.552 45.100 -0.439 0.000 0.775 87 G HN 0.335 nan 8.290 nan 0.000 0.543 88 R N 0.372 120.537 120.500 -0.558 0.000 2.120 88 R HA -0.017 4.326 4.340 0.004 0.000 0.234 88 R C 2.689 178.841 176.300 -0.245 0.000 1.123 88 R CA 1.512 57.347 56.100 -0.442 0.000 0.975 88 R CB -0.645 29.291 30.300 -0.607 0.000 0.866 88 R HN 0.320 nan 8.270 nan 0.000 0.446 89 G N 0.136 108.759 108.800 -0.295 0.000 2.418 89 G HA2 -0.228 3.735 3.960 0.004 0.000 0.217 89 G HA3 -0.228 3.735 3.960 0.004 0.000 0.217 89 G C 0.988 175.901 174.900 0.022 0.000 1.158 89 G CA 0.381 45.389 45.100 -0.153 0.000 0.771 89 G HN 0.262 nan 8.290 nan 0.000 0.545 90 F N 0.713 120.624 119.950 -0.065 0.000 2.365 90 F HA 0.186 4.716 4.527 0.005 0.000 0.300 90 F C 2.210 177.986 175.800 -0.039 0.000 1.090 90 F CA -0.101 57.870 58.000 -0.048 0.000 1.408 90 F CB -0.400 38.564 39.000 -0.061 0.000 1.060 90 F HN 0.058 nan 8.300 nan 0.000 0.534 91 L N -0.272 121.025 121.223 0.124 0.000 2.627 91 L HA 0.060 4.402 4.340 0.004 0.000 0.232 91 L C 0.420 177.362 176.870 0.120 0.000 1.150 91 L CA 0.073 54.974 54.840 0.102 0.000 0.917 91 L CB -0.919 41.166 42.059 0.045 0.000 1.104 91 L HN 0.066 nan 8.230 nan 0.000 0.445 92 E N 1.162 121.422 120.200 0.100 0.000 2.210 92 E HA -0.251 4.102 4.350 0.004 0.000 0.201 92 E C 1.252 177.896 176.600 0.073 0.000 1.339 92 E CA 0.515 56.963 56.400 0.081 0.000 0.699 92 E CB -1.135 28.607 29.700 0.070 0.000 1.126 92 E HN 0.647 nan 8.360 nan 0.000 0.355 93 G N 0.496 109.337 108.800 0.068 0.000 2.200 93 G HA2 -0.454 3.509 3.960 0.004 0.000 0.268 93 G HA3 -0.454 3.509 3.960 0.004 0.000 0.268 93 G C 0.932 175.877 174.900 0.074 0.000 0.986 93 G CA 0.832 45.970 45.100 0.063 0.000 0.677 93 G HN 0.527 nan 8.290 nan 0.000 0.532 94 R N -1.445 119.123 120.500 0.113 0.000 2.237 94 R HA 0.035 4.378 4.340 0.004 0.000 0.219 94 R C 1.017 177.292 176.300 -0.042 0.000 1.080 94 R CA 1.232 57.365 56.100 0.055 0.000 0.995 94 R CB -0.069 30.287 30.300 0.093 0.000 0.875 94 R HN 0.556 nan 8.270 nan 0.000 0.462 95 Y N -0.532 119.760 120.300 -0.014 0.000 2.660 95 Y HA 0.140 4.692 4.550 0.004 0.000 0.254 95 Y C 0.707 176.608 175.900 0.001 0.000 1.176 95 Y CA -0.597 57.497 58.100 -0.009 0.000 1.195 95 Y CB 0.519 38.962 38.460 -0.029 0.000 1.190 95 Y HN -0.076 nan 8.280 nan 0.000 0.535 96 D N 0.243 120.707 120.400 0.107 0.000 2.269 96 D HA -0.150 4.492 4.640 0.004 0.000 0.208 96 D C 1.655 178.001 176.300 0.077 0.000 0.963 96 D CA 1.226 55.279 54.000 0.088 0.000 0.864 96 D CB -0.079 40.760 40.800 0.065 0.000 0.936 96 D HN 0.538 nan 8.370 nan 0.000 0.505 97 D N 0.359 120.786 120.400 0.044 0.000 2.264 97 D HA -0.131 4.512 4.640 0.004 0.000 0.208 97 D C 0.846 177.174 176.300 0.046 0.000 0.966 97 D CA 0.258 54.276 54.000 0.029 0.000 0.864 97 D CB -0.005 40.791 40.800 -0.007 0.000 0.933 97 D HN 0.217 nan 8.370 nan 0.000 0.499 98 L N 0.713 121.981 121.223 0.075 0.000 2.375 98 L HA 0.337 4.679 4.340 0.004 0.000 0.271 98 L C 0.798 177.736 176.870 0.115 0.000 1.107 98 L CA -0.767 54.128 54.840 0.092 0.000 0.806 98 L CB 1.180 43.316 42.059 0.129 0.000 1.146 98 L HN -0.318 nan 8.230 nan 0.000 0.447 99 R N 2.533 123.083 120.500 0.083 0.000 2.267 99 R HA 0.171 4.514 4.340 0.004 0.000 0.319 99 R C -1.416 174.912 176.300 0.047 0.000 1.067 99 R CA -1.457 54.684 56.100 0.068 0.000 0.936 99 R CB 0.671 30.993 30.300 0.037 0.000 1.006 99 R HN 0.418 nan 8.270 nan 0.000 0.452 100 P HA -0.134 nan 4.420 nan 0.000 0.216 100 P C 0.591 177.745 177.300 -0.243 0.000 1.150 100 P CA 1.348 64.322 63.100 -0.211 0.000 0.843 100 P CB 0.231 31.697 31.700 -0.391 0.000 0.787 101 G N -1.115 107.608 108.800 -0.130 0.000 2.283 101 G HA2 -0.262 3.700 3.960 0.004 0.000 0.280 101 G HA3 -0.262 3.700 3.960 0.004 0.000 0.280 101 G C -0.152 174.663 174.900 -0.142 0.000 1.029 101 G CA -0.071 44.968 45.100 -0.102 0.000 0.840 101 G HN 0.313 nan 8.290 nan 0.000 0.505 102 L N -0.349 120.756 121.223 -0.197 0.000 2.282 102 L HA 0.494 4.836 4.340 0.004 0.000 0.288 102 L C 1.037 177.854 176.870 -0.087 0.000 1.033 102 L CA -0.990 53.736 54.840 -0.189 0.000 0.807 102 L CB 1.500 43.360 42.059 -0.333 0.000 1.209 102 L HN 0.207 nan 8.230 nan 0.000 0.423 103 R N 4.989 125.456 120.500 -0.054 0.000 2.389 103 R HA 0.414 4.756 4.340 0.004 0.000 0.295 103 R C -0.100 176.205 176.300 0.008 0.000 1.075 103 R CA -0.060 56.030 56.100 -0.017 0.000 1.005 103 R CB 0.534 30.826 30.300 -0.015 0.000 0.987 103 R HN 0.761 nan 8.270 nan 0.000 0.452 104 M N 2.578 122.196 119.600 0.030 0.000 4.590 104 M HA 0.194 4.677 4.480 0.004 0.000 0.545 104 M C -0.848 175.481 176.300 0.048 0.000 2.120 104 M CA -0.309 55.030 55.300 0.064 0.000 0.513 104 M CB 0.455 33.123 32.600 0.113 0.000 1.450 104 M HN 0.516 nan 8.290 nan 0.000 0.599 105 N N 1.364 120.075 118.700 0.018 0.000 2.205 105 N HA -0.117 4.625 4.740 0.004 0.000 0.186 105 N C 1.736 177.217 175.510 -0.049 0.000 1.015 105 N CA 1.425 54.470 53.050 -0.008 0.000 0.862 105 N CB 0.098 38.578 38.487 -0.013 0.000 0.986 105 N HN 0.590 nan 8.380 nan 0.000 0.429 106 I N 1.429 121.969 120.570 -0.050 0.000 2.315 106 I HA -0.283 3.889 4.170 0.004 0.000 0.251 106 I C 1.776 177.659 176.117 -0.390 0.000 1.125 106 I CA 1.236 62.443 61.300 -0.156 0.000 1.392 106 I CB 0.006 37.978 38.000 -0.046 0.000 1.065 106 I HN 0.167 nan 8.210 nan 0.000 0.424 107 I N 0.669 121.130 120.570 -0.181 0.000 2.315 107 I HA -0.244 3.928 4.170 0.004 0.000 0.248 107 I C 2.606 178.628 176.117 -0.158 0.000 1.117 107 I CA 1.259 62.478 61.300 -0.135 0.000 1.404 107 I CB -0.549 37.564 38.000 0.187 0.000 1.071 107 I HN 0.278 nan 8.210 nan 0.000 0.419 108 A N -0.100 122.662 122.820 -0.096 0.000 2.016 108 A HA 0.017 4.339 4.320 0.004 0.000 0.217 108 A C 1.019 178.539 177.584 -0.107 0.000 1.162 108 A CA 0.901 52.898 52.037 -0.067 0.000 0.662 108 A CB -0.072 18.911 19.000 -0.028 0.000 0.812 108 A HN 0.408 nan 8.150 nan 0.000 0.450 109 N N -0.239 118.368 118.700 -0.154 0.000 2.725 109 N HA 0.171 4.913 4.740 0.004 0.000 0.248 109 N C -2.536 172.853 175.510 -0.202 0.000 1.402 109 N CA -0.721 52.245 53.050 -0.139 0.000 0.766 109 N CB 1.522 39.962 38.487 -0.078 0.000 1.223 109 N HN 0.223 nan 8.380 nan 0.000 0.515 110 P HA 0.044 nan 4.420 nan 0.000 0.233 110 P C 0.923 178.173 177.300 -0.084 0.000 1.167 110 P CA 0.945 63.819 63.100 -0.376 0.000 0.770 110 P CB 0.591 31.863 31.700 -0.714 0.000 0.837 111 G N 0.187 108.958 108.800 -0.049 0.000 2.175 111 G HA2 -0.194 3.768 3.960 0.004 0.000 0.244 111 G HA3 -0.194 3.768 3.960 0.004 0.000 0.244 111 G C 0.025 174.955 174.900 0.049 0.000 0.982 111 G CA 0.209 45.322 45.100 0.021 0.000 0.641 111 G HN 0.531 nan 8.290 nan 0.000 0.527 112 I N -4.175 116.415 120.570 0.034 0.000 3.263 112 I HA 0.759 4.932 4.170 0.004 0.000 0.314 112 I C -2.842 173.269 176.117 -0.009 0.000 1.269 112 I CA -3.401 57.926 61.300 0.044 0.000 0.942 112 I CB 0.394 38.466 38.000 0.120 0.000 1.305 112 I HN -0.145 nan 8.210 nan 0.000 0.474 113 P HA 0.142 nan 4.420 nan 0.000 0.260 113 P C 0.032 177.285 177.300 -0.078 0.000 1.185 113 P CA 0.046 63.116 63.100 -0.049 0.000 0.763 113 P CB 0.390 32.060 31.700 -0.050 0.000 0.776 114 K N 3.037 123.405 120.400 -0.054 0.000 2.218 114 K HA -0.227 4.096 4.320 0.004 0.000 0.205 114 K C 1.893 178.468 176.600 -0.043 0.000 1.046 114 K CA 1.650 57.923 56.287 -0.023 0.000 0.933 114 K CB -0.340 32.152 32.500 -0.013 0.000 0.728 114 K HN 0.474 nan 8.250 nan 0.000 0.454 115 A N 1.915 124.682 122.820 -0.089 0.000 1.908 115 A HA -0.238 4.084 4.320 0.004 0.000 0.218 115 A C 1.794 179.234 177.584 -0.240 0.000 1.181 115 A CA 1.960 53.923 52.037 -0.123 0.000 0.627 115 A CB -0.500 18.437 19.000 -0.105 0.000 0.818 115 A HN 0.258 nan 8.150 nan 0.000 0.445 116 N N -1.309 117.175 118.700 -0.360 0.000 2.142 116 N HA -0.071 4.672 4.740 0.004 0.000 0.186 116 N C 1.330 176.109 175.510 -1.218 0.000 1.023 116 N CA 1.271 53.855 53.050 -0.777 0.000 0.852 116 N CB -0.525 37.489 38.487 -0.788 0.000 0.998 116 N HN 0.501 nan 8.380 nan 0.000 0.424 117 F N 2.158 121.607 119.950 -0.836 0.000 2.134 117 F HA -0.117 4.414 4.527 0.007 0.000 0.299 117 F C 2.115 177.744 175.800 -0.285 0.000 1.097 117 F CA 1.310 59.023 58.000 -0.478 0.000 1.264 117 F CB 0.030 38.926 39.000 -0.173 0.000 1.001 117 F HN -0.028 nan 8.300 nan 0.000 0.479 118 E N 0.195 120.307 120.200 -0.147 0.000 2.110 118 E HA -0.223 4.129 4.350 0.004 0.000 0.193 118 E C 2.241 178.731 176.600 -0.183 0.000 0.988 118 E CA 1.179 57.494 56.400 -0.143 0.000 0.804 118 E CB -0.824 28.872 29.700 -0.008 0.000 0.745 118 E HN 0.416 nan 8.360 nan 0.000 0.458 119 L N 0.191 121.273 121.223 -0.236 0.000 2.046 119 L HA -0.138 4.204 4.340 0.004 0.000 0.208 119 L C 2.051 178.965 176.870 0.073 0.000 1.077 119 L CA 1.456 56.232 54.840 -0.106 0.000 0.747 119 L CB -0.503 41.451 42.059 -0.175 0.000 0.896 119 L HN 0.149 nan 8.230 nan 0.000 0.432 120 W N -0.740 120.489 121.300 -0.120 0.000 2.402 120 W HA -0.018 4.643 4.660 0.001 0.000 0.286 120 W C 2.707 179.071 176.519 -0.257 0.000 1.221 120 W CA 0.944 58.186 57.345 -0.172 0.000 1.257 120 W CB -1.684 27.645 29.460 -0.219 0.000 1.120 120 W HN 0.181 nan 8.180 nan 0.000 0.551 121 S N 0.237 115.798 115.700 -0.231 0.000 2.406 121 S HA -0.138 4.335 4.470 0.004 0.000 0.228 121 S C 1.585 176.066 174.600 -0.197 0.000 1.020 121 S CA 1.103 59.068 58.200 -0.391 0.000 0.965 121 S CB -0.711 61.978 63.200 -0.852 0.000 0.798 121 S HN 0.218 nan 8.310 nan 0.000 0.488 122 F N 2.841 122.666 119.950 -0.207 0.000 2.102 122 F HA -0.074 4.455 4.527 0.003 0.000 0.298 122 F C 2.299 178.095 175.800 -0.006 0.000 1.105 122 F CA 1.111 59.097 58.000 -0.024 0.000 1.239 122 F CB -0.763 38.240 39.000 0.005 0.000 0.991 122 F HN 0.170 nan 8.300 nan 0.000 0.474 123 A N 0.134 122.981 122.820 0.045 0.000 1.883 123 A HA -0.151 4.172 4.320 0.004 0.000 0.217 123 A C 2.271 179.775 177.584 -0.133 0.000 1.186 123 A CA 2.196 54.197 52.037 -0.060 0.000 0.624 123 A CB -1.447 17.602 19.000 0.081 0.000 0.822 123 A HN 0.302 nan 8.150 nan 0.000 0.444 124 V N -0.086 119.777 119.914 -0.086 0.000 2.515 124 V HA -0.186 3.937 4.120 0.004 0.000 0.250 124 V C 2.656 178.701 176.094 -0.082 0.000 1.058 124 V CA 2.153 64.408 62.300 -0.075 0.000 1.064 124 V CB -0.738 31.054 31.823 -0.053 0.000 0.675 124 V HN 0.542 nan 8.190 nan 0.000 0.461 125 S N 0.263 115.904 115.700 -0.099 0.000 2.419 125 S HA -0.096 4.377 4.470 0.004 0.000 0.233 125 S C 2.153 176.668 174.600 -0.141 0.000 1.016 125 S CA 1.235 59.392 58.200 -0.072 0.000 0.974 125 S CB -0.299 62.896 63.200 -0.009 0.000 0.786 125 S HN 0.660 nan 8.310 nan 0.000 0.492 126 A N 1.471 124.140 122.820 -0.252 0.000 1.898 126 A HA 0.093 4.415 4.320 0.004 0.000 0.214 126 A C 2.002 179.509 177.584 -0.130 0.000 1.183 126 A CA 0.783 52.677 52.037 -0.237 0.000 0.622 126 A CB -0.537 18.260 19.000 -0.339 0.000 0.824 126 A HN 0.469 nan 8.150 nan 0.000 0.444 127 I N 0.204 120.707 120.570 -0.112 0.000 2.226 127 I HA -0.236 3.936 4.170 0.004 0.000 0.245 127 I C 1.895 177.986 176.117 -0.042 0.000 1.100 127 I CA 1.166 62.424 61.300 -0.069 0.000 1.374 127 I CB -0.409 37.554 38.000 -0.062 0.000 1.057 127 I HN 0.285 nan 8.210 nan 0.000 0.413 128 N N 0.771 119.450 118.700 -0.035 0.000 2.354 128 N HA -0.015 4.727 4.740 0.004 0.000 0.179 128 N C 1.183 176.691 175.510 -0.002 0.000 1.021 128 N CA 1.251 54.295 53.050 -0.010 0.000 0.887 128 N CB 0.112 38.602 38.487 0.005 0.000 0.974 128 N HN 0.452 nan 8.380 nan 0.000 0.437 129 G N 0.840 109.631 108.800 -0.015 0.000 2.325 129 G HA2 -0.216 3.747 3.960 0.004 0.000 0.248 129 G HA3 -0.216 3.747 3.960 0.004 0.000 0.248 129 G C -0.370 174.536 174.900 0.010 0.000 1.108 129 G CA 0.003 45.102 45.100 -0.000 0.000 0.881 129 G HN 0.458 nan 8.290 nan 0.000 0.494 130 C N 0.926 120.228 119.300 0.003 0.000 2.293 130 C HA 0.798 5.260 4.460 0.004 0.000 0.323 130 C C 1.999 177.002 174.990 0.021 0.000 1.240 130 C CA 0.518 59.543 59.018 0.011 0.000 1.497 130 C CB 0.724 28.494 27.740 0.049 0.000 2.171 130 C HN 0.924 nan 8.230 nan 0.000 0.465 131 S N 2.794 118.507 115.700 0.022 0.000 2.343 131 S HA -0.239 4.233 4.470 0.004 0.000 0.219 131 S C 1.764 176.379 174.600 0.025 0.000 1.033 131 S CA 2.385 60.603 58.200 0.030 0.000 1.014 131 S CB -0.647 62.581 63.200 0.048 0.000 0.915 131 S HN 1.022 nan 8.310 nan 0.000 0.435 132 H N 0.145 119.186 119.070 -0.050 0.000 2.292 132 H HA -0.152 4.406 4.556 0.004 0.000 0.292 132 H C 2.297 177.548 175.328 -0.128 0.000 1.100 132 H CA 2.603 58.601 56.048 -0.083 0.000 1.238 132 H CB -0.858 28.857 29.762 -0.079 0.000 1.355 132 H HN 0.507 nan 8.280 nan 0.000 0.484 133 C N -0.229 119.071 119.300 -0.001 0.000 2.453 133 C HA -0.037 4.425 4.460 0.004 0.000 0.277 133 C C 2.907 177.877 174.990 -0.033 0.000 1.262 133 C CA 0.781 59.752 59.018 -0.078 0.000 1.718 133 C CB -1.209 26.625 27.740 0.157 0.000 2.031 133 C HN 0.664 nan 8.230 nan 0.000 0.480 134 L N 0.906 122.153 121.223 0.039 0.000 2.012 134 L HA -0.147 4.196 4.340 0.004 0.000 0.210 134 L C 2.512 179.480 176.870 0.164 0.000 1.073 134 L CA 1.770 56.662 54.840 0.086 0.000 0.748 134 L CB -0.341 41.684 42.059 -0.057 0.000 0.891 134 L HN 0.192 nan 8.230 nan 0.000 0.431 135 V N 0.064 119.997 119.914 0.031 0.000 2.407 135 V HA -0.288 3.834 4.120 0.004 0.000 0.248 135 V C 2.743 178.806 176.094 -0.053 0.000 1.055 135 V CA 1.631 63.937 62.300 0.010 0.000 1.049 135 V CB -1.149 30.639 31.823 -0.058 0.000 0.662 135 V HN 0.615 nan 8.190 nan 0.000 0.455 136 A N -0.823 121.860 122.820 -0.229 0.000 1.873 136 A HA -0.219 4.103 4.320 0.004 0.000 0.215 136 A C 2.108 179.607 177.584 -0.142 0.000 1.186 136 A CA 1.678 53.535 52.037 -0.300 0.000 0.616 136 A CB -0.735 17.911 19.000 -0.590 0.000 0.823 136 A HN 0.645 nan 8.150 nan 0.000 0.442 137 H N -0.731 118.374 119.070 0.059 0.000 2.457 137 H HA -0.054 4.504 4.556 0.004 0.000 0.294 137 H C 2.035 177.412 175.328 0.083 0.000 1.064 137 H CA 1.320 57.428 56.048 0.101 0.000 1.330 137 H CB -0.100 29.762 29.762 0.165 0.000 1.395 137 H HN 0.589 nan 8.280 nan 0.000 0.541 138 E N 0.974 121.311 120.200 0.228 0.000 2.047 138 E HA -0.183 4.169 4.350 0.004 0.000 0.191 138 E C 2.092 178.708 176.600 0.026 0.000 0.987 138 E CA 0.961 57.390 56.400 0.049 0.000 0.799 138 E CB -0.120 29.662 29.700 0.136 0.000 0.752 138 E HN 0.493 nan 8.360 nan 0.000 0.449 139 H N 0.077 119.135 119.070 -0.020 0.000 2.352 139 H HA -0.056 4.503 4.556 0.004 0.000 0.299 139 H C 1.971 177.281 175.328 -0.030 0.000 1.097 139 H CA 2.579 58.606 56.048 -0.035 0.000 1.311 139 H CB -0.274 29.460 29.762 -0.048 0.000 1.377 139 H HN 0.083 nan 8.280 nan 0.000 0.504 140 T N 0.619 115.171 114.554 -0.004 0.000 2.746 140 T HA -0.129 4.224 4.350 0.004 0.000 0.267 140 T C 2.242 176.893 174.700 -0.082 0.000 1.039 140 T CA 1.440 63.517 62.100 -0.039 0.000 1.142 140 T CB -0.328 68.579 68.868 0.064 0.000 0.866 140 T HN 0.225 nan 8.240 nan 0.000 0.444 141 L N 0.321 121.500 121.223 -0.072 0.000 2.083 141 L HA -0.057 4.285 4.340 0.004 0.000 0.209 141 L C 2.898 179.688 176.870 -0.133 0.000 1.083 141 L CA 1.050 55.825 54.840 -0.109 0.000 0.752 141 L CB -0.362 41.605 42.059 -0.154 0.000 0.899 141 L HN 0.039 nan 8.230 nan 0.000 0.433 142 R N -0.275 120.130 120.500 -0.159 0.000 2.148 142 R HA -0.081 4.261 4.340 0.004 0.000 0.227 142 R C 2.297 178.489 176.300 -0.181 0.000 1.103 142 R CA 1.692 57.695 56.100 -0.161 0.000 0.983 142 R CB -0.956 29.249 30.300 -0.158 0.000 0.874 142 R HN 0.526 nan 8.270 nan 0.000 0.451 143 T N -1.581 112.835 114.554 -0.229 0.000 3.014 143 T HA -0.031 4.321 4.350 0.004 0.000 0.263 143 T C 1.785 176.416 174.700 -0.114 0.000 1.078 143 T CA 0.908 62.892 62.100 -0.194 0.000 1.135 143 T CB -0.303 68.430 68.868 -0.226 0.000 0.895 143 T HN 0.107 nan 8.240 nan 0.000 0.480 144 V N -1.724 118.129 119.914 -0.100 0.000 3.623 144 V HA 0.658 4.780 4.120 0.004 0.000 0.271 144 V C 1.751 177.805 176.094 -0.067 0.000 1.248 144 V CA 0.069 62.326 62.300 -0.072 0.000 1.156 144 V CB -1.042 30.742 31.823 -0.064 0.000 0.870 144 V HN 0.734 nan 8.190 nan 0.000 0.453 145 G N -0.258 108.497 108.800 -0.075 0.000 2.159 145 G HA2 -0.193 3.769 3.960 0.004 0.000 0.227 145 G HA3 -0.193 3.769 3.960 0.004 0.000 0.227 145 G C 0.009 174.871 174.900 -0.063 0.000 0.986 145 G CA -0.113 44.949 45.100 -0.062 0.000 0.651 145 G HN 0.698 nan 8.290 nan 0.000 0.523 146 V N 2.055 121.922 119.914 -0.078 0.000 2.555 146 V HA 0.340 4.462 4.120 0.004 0.000 0.286 146 V C 0.501 176.548 176.094 -0.079 0.000 1.044 146 V CA -0.614 61.637 62.300 -0.080 0.000 1.026 146 V CB 1.284 33.044 31.823 -0.105 0.000 0.981 146 V HN 0.277 nan 8.190 nan 0.000 0.480 147 D N 3.693 124.057 120.400 -0.062 0.000 2.344 147 D HA 0.195 4.838 4.640 0.004 0.000 0.244 147 D C 1.178 177.443 176.300 -0.059 0.000 1.134 147 D CA -0.329 53.638 54.000 -0.054 0.000 0.930 147 D CB 1.057 41.835 40.800 -0.037 0.000 1.175 147 D HN 0.384 nan 8.370 nan 0.000 0.437 148 R N 0.979 121.445 120.500 -0.056 0.000 2.096 148 R HA -0.163 4.179 4.340 0.004 0.000 0.235 148 R C 1.643 177.942 176.300 -0.002 0.000 1.127 148 R CA 1.203 57.275 56.100 -0.048 0.000 0.968 148 R CB 0.007 30.271 30.300 -0.060 0.000 0.861 148 R HN 0.413 nan 8.270 nan 0.000 0.440 149 E N 0.571 120.765 120.200 -0.010 0.000 2.110 149 E HA -0.157 4.195 4.350 0.004 0.000 0.193 149 E C 1.879 178.534 176.600 0.092 0.000 0.988 149 E CA 1.459 57.884 56.400 0.042 0.000 0.804 149 E CB -0.174 29.532 29.700 0.010 0.000 0.745 149 E HN 0.390 nan 8.360 nan 0.000 0.458 150 A N 0.373 123.210 122.820 0.028 0.000 1.897 150 A HA -0.083 4.239 4.320 0.004 0.000 0.215 150 A C 2.203 179.784 177.584 -0.004 0.000 1.181 150 A CA 0.945 52.989 52.037 0.012 0.000 0.620 150 A CB -0.478 18.509 19.000 -0.022 0.000 0.821 150 A HN 0.181 nan 8.150 nan 0.000 0.443 151 I N -1.936 118.596 120.570 -0.062 0.000 2.252 151 I HA -0.197 3.975 4.170 0.004 0.000 0.245 151 I C 2.309 178.426 176.117 -0.000 0.000 1.102 151 I CA 1.290 62.466 61.300 -0.207 0.000 1.385 151 I CB -0.329 37.433 38.000 -0.395 0.000 1.064 151 I HN 0.386 nan 8.210 nan 0.000 0.414 152 F N 2.010 121.930 119.950 -0.050 0.000 2.161 152 F HA -0.263 4.267 4.527 0.004 0.000 0.300 152 F C 2.442 178.275 175.800 0.055 0.000 1.089 152 F CA 1.972 59.994 58.000 0.037 0.000 1.282 152 F CB -0.177 38.832 39.000 0.015 0.000 1.010 152 F HN 0.012 nan 8.300 nan 0.000 0.485 153 E N 0.172 120.443 120.200 0.118 0.000 2.153 153 E HA -0.124 4.228 4.350 0.004 0.000 0.194 153 E C 2.135 178.724 176.600 -0.018 0.000 0.988 153 E CA 1.194 57.603 56.400 0.016 0.000 0.811 153 E CB -0.363 29.365 29.700 0.048 0.000 0.746 153 E HN 0.390 nan 8.360 nan 0.000 0.466 154 A N 0.250 123.100 122.820 0.049 0.000 1.898 154 A HA -0.096 4.227 4.320 0.004 0.000 0.216 154 A C 2.114 179.761 177.584 0.105 0.000 1.181 154 A CA 1.276 53.377 52.037 0.107 0.000 0.620 154 A CB -0.680 18.446 19.000 0.209 0.000 0.819 154 A HN 0.380 nan 8.150 nan 0.000 0.442 155 L N -0.043 121.268 121.223 0.147 0.000 2.046 155 L HA -0.138 4.204 4.340 0.004 0.000 0.208 155 L C 2.177 178.964 176.870 -0.138 0.000 1.077 155 L CA 2.288 57.141 54.840 0.023 0.000 0.747 155 L CB -0.540 41.538 42.059 0.033 0.000 0.896 155 L HN 0.336 nan 8.230 nan 0.000 0.432 156 K N -0.523 119.733 120.400 -0.240 0.000 2.057 156 K HA -0.123 4.199 4.320 0.004 0.000 0.207 156 K C 2.100 178.614 176.600 -0.144 0.000 1.049 156 K CA 1.440 57.586 56.287 -0.234 0.000 0.931 156 K CB -0.449 31.890 32.500 -0.269 0.000 0.714 156 K HN 0.495 nan 8.250 nan 0.000 0.440 157 A N 1.359 124.108 122.820 -0.118 0.000 1.933 157 A HA -0.113 4.210 4.320 0.004 0.000 0.218 157 A C 2.336 179.857 177.584 -0.106 0.000 1.175 157 A CA 1.813 53.779 52.037 -0.118 0.000 0.628 157 A CB -0.650 18.278 19.000 -0.120 0.000 0.814 157 A HN 0.344 nan 8.150 nan 0.000 0.444 158 A N -0.051 122.717 122.820 -0.087 0.000 1.873 158 A HA 0.179 4.502 4.320 0.004 0.000 0.215 158 A C 2.534 180.066 177.584 -0.087 0.000 1.186 158 A CA 2.081 54.067 52.037 -0.084 0.000 0.616 158 A CB -1.107 17.841 19.000 -0.086 0.000 0.823 158 A HN 1.045 nan 8.150 nan 0.000 0.442 159 A N -0.006 122.758 122.820 -0.094 0.000 1.883 159 A HA -0.120 4.203 4.320 0.004 0.000 0.217 159 A C 2.139 179.680 177.584 -0.072 0.000 1.186 159 A CA 1.639 53.626 52.037 -0.083 0.000 0.624 159 A CB -0.676 18.268 19.000 -0.093 0.000 0.822 159 A HN 0.505 nan 8.150 nan 0.000 0.444 160 I N -0.460 120.061 120.570 -0.082 0.000 2.179 160 I HA -0.218 3.955 4.170 0.004 0.000 0.242 160 I C 2.321 178.397 176.117 -0.068 0.000 1.088 160 I CA 1.182 62.438 61.300 -0.073 0.000 1.357 160 I CB -0.353 37.595 38.000 -0.086 0.000 1.051 160 I HN 0.151 nan 8.210 nan 0.000 0.409 161 V N 0.194 120.060 119.914 -0.080 0.000 2.407 161 V HA -0.268 3.855 4.120 0.004 0.000 0.248 161 V C 2.499 178.561 176.094 -0.053 0.000 1.055 161 V CA 2.090 64.346 62.300 -0.073 0.000 1.049 161 V CB -0.563 31.209 31.823 -0.086 0.000 0.662 161 V HN 0.386 nan 8.190 nan 0.000 0.455 162 S N 0.570 116.239 115.700 -0.052 0.000 2.382 162 S HA -0.114 4.359 4.470 0.004 0.000 0.228 162 S C 2.071 176.655 174.600 -0.027 0.000 1.027 162 S CA 1.312 59.489 58.200 -0.039 0.000 0.991 162 S CB -0.570 62.605 63.200 -0.042 0.000 0.823 162 S HN 0.697 nan 8.310 nan 0.000 0.469 163 G N 1.226 110.008 108.800 -0.029 0.000 2.408 163 G HA2 -0.117 3.846 3.960 0.004 0.000 0.217 163 G HA3 -0.117 3.846 3.960 0.004 0.000 0.217 163 G C 1.432 176.325 174.900 -0.011 0.000 1.150 163 G CA 0.820 45.910 45.100 -0.016 0.000 0.776 163 G HN 0.417 nan 8.290 nan 0.000 0.542 164 V N 1.647 121.547 119.914 -0.023 0.000 2.261 164 V HA -0.139 3.983 4.120 0.004 0.000 0.246 164 V C 3.343 179.430 176.094 -0.012 0.000 1.047 164 V CA 2.049 64.336 62.300 -0.021 0.000 1.015 164 V CB -0.978 30.826 31.823 -0.032 0.000 0.642 164 V HN 0.458 nan 8.190 nan 0.000 0.446 165 A N -0.234 122.577 122.820 -0.015 0.000 1.908 165 A HA -0.338 3.984 4.320 0.004 0.000 0.218 165 A C 2.201 179.786 177.584 0.002 0.000 1.181 165 A CA 2.455 54.487 52.037 -0.009 0.000 0.627 165 A CB -0.606 18.386 19.000 -0.014 0.000 0.818 165 A HN 0.583 nan 8.150 nan 0.000 0.445 166 Q N -0.110 119.693 119.800 0.005 0.000 2.050 166 Q HA -0.019 4.323 4.340 0.004 0.000 0.202 166 Q C 2.039 178.061 176.000 0.036 0.000 0.980 166 Q CA 2.376 58.189 55.803 0.017 0.000 0.840 166 Q CB -0.662 28.085 28.738 0.015 0.000 0.898 166 Q HN 0.530 nan 8.270 nan 0.000 0.424 167 A N 0.323 123.166 122.820 0.039 0.000 1.908 167 A HA -0.137 4.186 4.320 0.004 0.000 0.218 167 A C 2.173 179.782 177.584 0.042 0.000 1.181 167 A CA 1.545 53.619 52.037 0.062 0.000 0.627 167 A CB -0.809 18.210 19.000 0.031 0.000 0.818 167 A HN 0.467 nan 8.150 nan 0.000 0.445 168 L N -0.979 120.254 121.223 0.015 0.000 2.027 168 L HA -0.155 4.188 4.340 0.004 0.000 0.206 168 L C 3.121 180.002 176.870 0.019 0.000 1.074 168 L CA 1.002 55.847 54.840 0.008 0.000 0.745 168 L CB -0.595 41.463 42.059 -0.001 0.000 0.898 168 L HN 0.435 nan 8.230 nan 0.000 0.433 169 A N -0.460 122.371 122.820 0.019 0.000 1.986 169 A HA -0.224 4.098 4.320 0.004 0.000 0.220 169 A C 2.307 179.908 177.584 0.029 0.000 1.171 169 A CA 2.396 54.444 52.037 0.019 0.000 0.640 169 A CB -0.857 18.152 19.000 0.015 0.000 0.811 169 A HN 0.422 nan 8.150 nan 0.000 0.451 170 T N 0.866 115.448 114.554 0.046 0.000 2.639 170 T HA -0.132 4.220 4.350 0.004 0.000 0.261 170 T C 1.920 176.662 174.700 0.070 0.000 1.053 170 T CA 1.724 63.862 62.100 0.064 0.000 1.158 170 T CB -0.594 68.338 68.868 0.106 0.000 0.863 170 T HN 0.691 nan 8.240 nan 0.000 0.413 171 I N 0.635 121.254 120.570 0.083 0.000 2.264 171 I HA -0.118 4.055 4.170 0.004 0.000 0.248 171 I C 2.491 178.629 176.117 0.036 0.000 1.111 171 I CA 1.866 63.206 61.300 0.066 0.000 1.382 171 I CB -0.605 37.417 38.000 0.036 0.000 1.060 171 I HN 0.139 nan 8.210 nan 0.000 0.418 172 E N 2.137 122.352 120.200 0.026 0.000 2.085 172 E HA -0.194 4.159 4.350 0.004 0.000 0.194 172 E C 2.146 178.756 176.600 0.017 0.000 0.994 172 E CA 2.083 58.493 56.400 0.016 0.000 0.801 172 E CB -0.279 29.428 29.700 0.012 0.000 0.743 172 E HN 0.612 nan 8.360 nan 0.000 0.453 173 A N -0.288 122.544 122.820 0.021 0.000 2.067 173 A HA 0.060 4.383 4.320 0.004 0.000 0.217 173 A C 1.672 179.267 177.584 0.019 0.000 1.156 173 A CA 0.649 52.697 52.037 0.018 0.000 0.683 173 A CB -0.105 18.905 19.000 0.017 0.000 0.808 173 A HN 0.291 nan 8.150 nan 0.000 0.455 174 L N 1.006 122.246 121.223 0.027 0.000 2.928 174 L HA 0.148 4.490 4.340 0.004 0.000 0.246 174 L C 0.803 177.690 176.870 0.027 0.000 1.239 174 L CA -0.199 54.658 54.840 0.029 0.000 1.035 174 L CB -0.036 42.048 42.059 0.041 0.000 1.360 174 L HN 0.434 nan 8.230 nan 0.000 0.529 175 S N 0.000 115.712 115.700 0.021 0.000 2.498 175 S HA 0.000 4.472 4.470 0.004 0.000 0.327 175 S CA 0.000 58.210 58.200 0.016 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