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 2d3p_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP NYQHIGINIK SIRSKATTRW NVQDGKVGTA DATA SEQUENCE HISYNSVAKR LSAIVSYPGG SSATVSYDVD LNNILPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKTNST ADAQSLHFTF NQFSQNPKDL ILQGDASTDS DATA SEQUENCE DGNLQLTRVS NGSPQSNSVG RALYYAPVHV WDKSAVVASF DATFTFLIKS DATA SEQUENCE TDSDIADGIA FFIANTDSSI PHGSGGRLLG LFPDAN 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.586 177.584 0.003 0.000 1.274 1 A CA 0.000 52.040 52.037 0.006 0.000 0.836 1 A CB 0.000 19.014 19.000 0.024 0.000 0.831 2 D N 0.542 120.940 120.400 -0.004 0.000 2.414 2 D HA 0.631 5.270 4.640 -0.000 0.000 0.251 2 D C 0.025 176.343 176.300 0.030 0.000 1.252 2 D CA 0.673 54.666 54.000 -0.011 0.000 0.999 2 D CB 0.991 41.753 40.800 -0.064 0.000 1.093 2 D HN 0.351 nan 8.370 nan 0.000 0.515 3 T N 0.590 115.163 114.554 0.032 0.000 3.078 3 T HA 0.501 4.851 4.350 -0.000 0.000 0.328 3 T C -0.928 173.816 174.700 0.073 0.000 0.987 3 T CA -0.373 61.771 62.100 0.073 0.000 1.049 3 T CB -0.140 68.772 68.868 0.073 0.000 1.011 3 T HN 0.111 nan 8.240 nan 0.000 0.463 4 I N 3.955 124.588 120.570 0.106 0.000 2.433 4 I HA 0.590 4.759 4.170 -0.000 0.000 0.292 4 I C -0.455 175.760 176.117 0.163 0.000 1.001 4 I CA -0.702 60.645 61.300 0.077 0.000 1.119 4 I CB 2.135 40.033 38.000 -0.170 0.000 1.289 4 I HN 0.246 nan 8.210 nan 0.000 0.438 5 V N 5.509 125.504 119.914 0.135 0.000 2.495 5 V HA 0.930 5.049 4.120 -0.000 0.000 0.298 5 V C -0.250 175.942 176.094 0.162 0.000 1.031 5 V CA -0.451 61.948 62.300 0.166 0.000 0.871 5 V CB 1.547 33.464 31.823 0.156 0.000 0.988 5 V HN 0.835 nan 8.190 nan 0.000 0.432 6 A N 3.920 126.865 122.820 0.208 0.000 2.574 6 A HA 0.847 5.167 4.320 -0.000 0.000 0.297 6 A C -1.487 176.250 177.584 0.254 0.000 1.062 6 A CA -0.516 51.649 52.037 0.214 0.000 0.686 6 A CB 2.079 21.171 19.000 0.153 0.000 1.285 6 A HN 0.599 nan 8.150 nan 0.000 0.403 7 V N 2.480 122.580 119.914 0.309 0.000 2.357 7 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 7 V C -0.015 176.185 176.094 0.176 0.000 1.018 7 V CA -0.306 62.145 62.300 0.252 0.000 0.841 7 V CB 1.240 33.244 31.823 0.301 0.000 0.991 7 V HN 0.980 nan 8.190 nan 0.000 0.437 8 E N 5.370 125.635 120.200 0.109 0.000 2.191 8 E HA 0.620 4.970 4.350 -0.000 0.000 0.278 8 E C -1.462 175.112 176.600 -0.042 0.000 0.972 8 E CA -0.933 55.496 56.400 0.048 0.000 0.804 8 E CB 1.803 31.546 29.700 0.073 0.000 1.110 8 E HN 0.369 nan 8.360 nan 0.000 0.394 9 L N 3.442 124.600 121.223 -0.108 0.000 2.321 9 L HA 0.242 4.581 4.340 -0.000 0.000 0.272 9 L C -0.624 176.244 176.870 -0.002 0.000 1.050 9 L CA -0.270 54.433 54.840 -0.228 0.000 0.893 9 L CB 0.771 42.543 42.059 -0.478 0.000 1.272 9 L HN 0.615 nan 8.230 nan 0.000 0.435 10 D N 0.976 121.352 120.400 -0.040 0.000 2.396 10 D HA 0.139 4.779 4.640 -0.000 0.000 0.225 10 D C 1.203 177.496 176.300 -0.012 0.000 1.121 10 D CA -0.038 53.880 54.000 -0.137 0.000 0.853 10 D CB 1.296 41.749 40.800 -0.577 0.000 1.043 10 D HN 0.566 nan 8.370 nan 0.000 0.500 11 T N 1.028 115.653 114.554 0.119 0.000 3.100 11 T HA 0.041 4.391 4.350 -0.000 0.000 0.253 11 T C 0.390 175.182 174.700 0.153 0.000 1.118 11 T CA 0.097 62.280 62.100 0.137 0.000 1.058 11 T CB -0.173 68.784 68.868 0.148 0.000 0.953 11 T HN 0.334 nan 8.240 nan 0.000 0.515 12 Y N 1.952 122.258 120.300 0.010 0.000 2.354 12 Y HA 0.508 5.057 4.550 -0.001 0.000 0.330 12 Y C -3.139 172.794 175.900 0.055 0.000 1.011 12 Y CA -2.984 55.126 58.100 0.016 0.000 1.099 12 Y CB 2.134 40.603 38.460 0.016 0.000 1.179 12 Y HN -0.069 nan 8.280 nan 0.000 0.442 13 P HA 0.248 nan 4.420 nan 0.000 0.281 13 P C -1.549 175.527 177.300 -0.373 0.000 1.286 13 P CA -0.127 62.784 63.100 -0.315 0.000 0.772 13 P CB 0.463 31.986 31.700 -0.296 0.000 0.862 14 N N 1.087 119.727 118.700 -0.100 0.000 2.707 14 N HA 0.164 4.904 4.740 -0.000 0.000 0.235 14 N C 0.810 176.289 175.510 -0.052 0.000 1.028 14 N CA -0.498 52.535 53.050 -0.027 0.000 0.906 14 N CB 0.329 38.868 38.487 0.087 0.000 1.131 14 N HN 0.266 nan 8.380 nan 0.000 0.509 15 T N -2.682 111.823 114.554 -0.081 0.000 3.118 15 T HA -0.102 4.247 4.350 -0.000 0.000 0.260 15 T C 0.679 175.346 174.700 -0.056 0.000 1.139 15 T CA 0.561 62.607 62.100 -0.089 0.000 1.085 15 T CB -0.294 68.515 68.868 -0.098 0.000 0.934 15 T HN 0.411 nan 8.240 nan 0.000 0.518 16 D N 2.181 122.564 120.400 -0.029 0.000 2.347 16 D HA 0.046 4.686 4.640 -0.000 0.000 0.213 16 D C 1.415 177.702 176.300 -0.022 0.000 0.985 16 D CA 0.197 54.186 54.000 -0.018 0.000 0.879 16 D CB -0.497 40.303 40.800 0.001 0.000 0.919 16 D HN 0.731 nan 8.370 nan 0.000 0.526 17 I N -4.585 115.969 120.570 -0.026 0.000 3.569 17 I HA 0.629 4.799 4.170 -0.000 0.000 0.334 17 I C 1.087 177.170 176.117 -0.056 0.000 1.570 17 I CA -0.474 60.806 61.300 -0.033 0.000 1.082 17 I CB 0.561 38.552 38.000 -0.015 0.000 1.323 17 I HN 0.053 nan 8.210 nan 0.000 0.489 18 G N 0.546 109.302 108.800 -0.072 0.000 2.217 18 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.246 18 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.246 18 G C -0.040 174.768 174.900 -0.154 0.000 0.990 18 G CA 0.178 45.219 45.100 -0.099 0.000 0.627 18 G HN 0.498 nan 8.290 nan 0.000 0.522 19 D N 2.654 122.960 120.400 -0.157 0.000 2.478 19 D HA 0.344 4.984 4.640 -0.000 0.000 0.234 19 D C -1.366 174.690 176.300 -0.407 0.000 1.154 19 D CA -0.239 53.587 54.000 -0.291 0.000 0.874 19 D CB 0.773 41.500 40.800 -0.122 0.000 1.198 19 D HN 0.294 nan 8.370 nan 0.000 0.455 20 P HA 0.043 nan 4.420 nan 0.000 0.274 20 P C -0.153 176.700 177.300 -0.745 0.000 1.237 20 P CA -0.459 62.166 63.100 -0.791 0.000 0.793 20 P CB 0.494 31.387 31.700 -1.345 0.000 0.977 21 N N 1.589 119.955 118.700 -0.556 0.000 3.178 21 N HA 0.121 4.861 4.740 -0.000 0.000 0.300 21 N C -1.128 174.312 175.510 -0.116 0.000 1.242 21 N CA -0.066 52.823 53.050 -0.269 0.000 1.192 21 N CB -1.319 37.108 38.487 -0.100 0.000 1.463 21 N HN 0.327 nan 8.380 nan 0.000 0.539 22 Y N -2.743 117.558 120.300 0.002 0.000 2.841 22 Y HA 0.218 4.768 4.550 0.000 0.000 0.373 22 Y C -1.095 174.903 175.900 0.164 0.000 1.170 22 Y CA -1.435 56.686 58.100 0.035 0.000 1.196 22 Y CB 0.220 38.699 38.460 0.032 0.000 1.433 22 Y HN -0.007 nan 8.280 nan 0.000 0.479 23 Q N 2.836 122.854 119.800 0.364 0.000 2.392 23 Q HA 0.367 4.706 4.340 -0.000 0.000 0.262 23 Q C -0.543 175.787 176.000 0.550 0.000 1.003 23 Q CA -0.036 55.949 55.803 0.304 0.000 0.888 23 Q CB 0.586 29.371 28.738 0.078 0.000 1.260 23 Q HN 0.799 nan 8.270 nan 0.000 0.435 24 H N -0.155 119.167 119.070 0.421 0.000 3.008 24 H HA 0.602 5.158 4.556 -0.001 0.000 0.354 24 H C -0.898 174.670 175.328 0.399 0.000 1.252 24 H CA -1.161 55.148 56.048 0.435 0.000 1.117 24 H CB 0.846 30.771 29.762 0.271 0.000 1.857 24 H HN 0.698 nan 8.280 nan 0.000 0.547 25 I N -0.762 120.005 120.570 0.328 0.000 2.607 25 I HA 0.883 5.053 4.170 -0.000 0.000 0.305 25 I C -0.213 176.021 176.117 0.195 0.000 0.995 25 I CA -0.814 60.535 61.300 0.081 0.000 1.148 25 I CB 2.114 40.029 38.000 -0.142 0.000 1.323 25 I HN 0.763 nan 8.210 nan 0.000 0.461 26 G N 4.588 113.477 108.800 0.147 0.000 2.708 26 G HA2 0.715 4.675 3.960 -0.000 0.000 0.289 26 G HA3 0.715 4.675 3.960 -0.000 0.000 0.289 26 G C -1.542 173.427 174.900 0.115 0.000 1.416 26 G CA -0.852 44.345 45.100 0.161 0.000 0.829 26 G HN 0.643 nan 8.290 nan 0.000 0.480 27 I N 1.290 121.905 120.570 0.075 0.000 2.439 27 I HA 0.290 4.459 4.170 -0.000 0.000 0.285 27 I C -1.151 174.965 176.117 -0.003 0.000 1.021 27 I CA -0.950 60.391 61.300 0.068 0.000 1.091 27 I CB 2.110 40.156 38.000 0.077 0.000 1.242 27 I HN 0.165 nan 8.210 nan 0.000 0.439 28 N N 7.649 126.396 118.700 0.078 0.000 2.444 28 N HA 0.437 5.177 4.740 -0.000 0.000 0.262 28 N C -0.837 174.743 175.510 0.116 0.000 0.974 28 N CA -0.458 52.642 53.050 0.082 0.000 0.933 28 N CB 2.026 40.644 38.487 0.220 0.000 1.137 28 N HN 0.350 nan 8.380 nan 0.000 0.498 29 I N 2.616 123.203 120.570 0.029 0.000 2.337 29 I HA 0.192 4.362 4.170 -0.000 0.000 0.285 29 I C 0.866 177.032 176.117 0.081 0.000 1.041 29 I CA -0.233 61.119 61.300 0.086 0.000 1.199 29 I CB 0.289 38.337 38.000 0.079 0.000 1.370 29 I HN 0.524 nan 8.210 nan 0.000 0.470 30 K N 1.818 122.334 120.400 0.193 0.000 3.426 30 K HA -0.201 4.118 4.320 -0.000 0.000 0.315 30 K C 0.308 176.892 176.600 -0.027 0.000 1.293 30 K CA 1.048 57.462 56.287 0.212 0.000 0.955 30 K CB -1.042 31.530 32.500 0.120 0.000 1.238 30 K HN 0.690 nan 8.250 nan 0.000 0.441 31 S N -0.497 114.964 115.700 -0.399 0.000 2.537 31 S HA 0.457 4.927 4.470 -0.000 0.000 0.270 31 S C 0.295 174.197 174.600 -1.164 0.000 1.142 31 S CA -0.745 56.911 58.200 -0.907 0.000 0.870 31 S CB 1.802 64.767 63.200 -0.391 0.000 1.112 31 S HN 0.117 nan 8.310 nan 0.000 0.466 32 I N 2.934 122.723 120.570 -1.302 0.000 2.567 32 I HA 0.172 4.342 4.170 -0.000 0.000 0.257 32 I C 1.112 177.090 176.117 -0.231 0.000 1.184 32 I CA 1.055 62.042 61.300 -0.521 0.000 1.451 32 I CB -0.315 37.563 38.000 -0.204 0.000 1.089 32 I HN 0.637 nan 8.210 nan 0.000 0.441 33 R N 0.972 121.317 120.500 -0.258 0.000 2.351 33 R HA 0.207 4.546 4.340 -0.000 0.000 0.321 33 R C 0.301 176.515 176.300 -0.144 0.000 1.182 33 R CA -0.142 55.864 56.100 -0.158 0.000 1.011 33 R CB 0.111 30.324 30.300 -0.145 0.000 1.048 33 R HN 0.196 nan 8.270 nan 0.000 0.490 34 S N 2.695 118.335 115.700 -0.100 0.000 2.560 34 S HA 0.013 4.483 4.470 -0.000 0.000 0.284 34 S C 1.078 175.589 174.600 -0.149 0.000 1.327 34 S CA -0.330 57.813 58.200 -0.094 0.000 1.055 34 S CB 0.805 63.989 63.200 -0.026 0.000 0.868 34 S HN 0.449 nan 8.310 nan 0.000 0.506 35 K N 0.759 121.002 120.400 -0.261 0.000 2.365 35 K HA 0.249 4.568 4.320 -0.000 0.000 0.197 35 K C 0.484 176.919 176.600 -0.274 0.000 1.042 35 K CA 0.350 56.395 56.287 -0.403 0.000 0.987 35 K CB -0.102 31.790 32.500 -1.013 0.000 0.779 35 K HN 0.662 nan 8.250 nan 0.000 0.484 36 A N 0.689 123.410 122.820 -0.164 0.000 2.577 36 A HA 0.515 4.835 4.320 -0.000 0.000 0.297 36 A C -0.650 176.954 177.584 0.034 0.000 1.060 36 A CA -0.610 51.424 52.037 -0.006 0.000 0.697 36 A CB 1.237 20.297 19.000 0.101 0.000 1.281 36 A HN 0.111 nan 8.150 nan 0.000 0.402 37 T N -1.316 113.276 114.554 0.063 0.000 2.883 37 T HA 0.884 5.234 4.350 -0.000 0.000 0.296 37 T C -0.532 174.268 174.700 0.166 0.000 1.117 37 T CA -0.550 61.618 62.100 0.114 0.000 1.006 37 T CB 1.974 70.858 68.868 0.026 0.000 1.191 37 T HN 0.878 nan 8.240 nan 0.000 0.508 38 T N 1.177 115.874 114.554 0.238 0.000 2.912 38 T HA 0.517 4.867 4.350 -0.000 0.000 0.299 38 T C -0.363 174.558 174.700 0.369 0.000 1.052 38 T CA -0.803 61.445 62.100 0.246 0.000 0.996 38 T CB 1.863 70.840 68.868 0.181 0.000 1.070 38 T HN 0.825 nan 8.240 nan 0.000 0.465 39 R N 1.478 122.162 120.500 0.306 0.000 2.538 39 R HA 0.213 4.553 4.340 -0.000 0.000 0.282 39 R C -1.275 175.230 176.300 0.342 0.000 1.009 39 R CA 0.061 56.313 56.100 0.252 0.000 1.063 39 R CB 0.387 30.550 30.300 -0.229 0.000 0.945 39 R HN 0.699 nan 8.270 nan 0.000 0.414 40 W N 4.353 125.761 121.300 0.180 0.000 3.129 40 W HA 0.333 4.993 4.660 0.001 0.000 0.333 40 W C -1.714 174.896 176.519 0.152 0.000 1.141 40 W CA -0.937 56.499 57.345 0.151 0.000 1.224 40 W CB 1.237 30.790 29.460 0.155 0.000 1.393 40 W HN 0.587 nan 8.180 nan 0.000 0.499 41 N N 4.065 122.437 118.700 -0.546 0.000 2.511 41 N HA 0.366 5.105 4.740 -0.000 0.000 0.249 41 N C -0.913 174.087 175.510 -0.850 0.000 0.971 41 N CA -0.643 52.064 53.050 -0.572 0.000 0.938 41 N CB 1.766 40.105 38.487 -0.247 0.000 1.131 41 N HN 0.179 nan 8.380 nan 0.000 0.505 42 V N 2.205 121.544 119.914 -0.958 0.000 2.644 42 V HA -0.106 4.014 4.120 -0.000 0.000 0.305 42 V C 0.560 176.423 176.094 -0.386 0.000 1.053 42 V CA 0.406 62.341 62.300 -0.609 0.000 1.186 42 V CB 0.227 31.834 31.823 -0.361 0.000 0.895 42 V HN 0.672 nan 8.190 nan 0.000 0.490 43 Q N 2.959 122.451 119.800 -0.513 0.000 2.509 43 Q HA 0.182 4.522 4.340 -0.000 0.000 0.230 43 Q C -0.101 175.720 176.000 -0.298 0.000 1.089 43 Q CA -0.416 55.027 55.803 -0.600 0.000 0.901 43 Q CB 0.664 28.717 28.738 -1.142 0.000 1.208 43 Q HN 0.723 nan 8.270 nan 0.000 0.529 44 D N 0.939 121.250 120.400 -0.148 0.000 2.586 44 D HA -0.073 4.567 4.640 -0.000 0.000 0.234 44 D C 1.046 177.326 176.300 -0.033 0.000 1.132 44 D CA 1.989 55.962 54.000 -0.045 0.000 0.860 44 D CB 0.657 41.435 40.800 -0.037 0.000 1.159 44 D HN 0.903 nan 8.370 nan 0.000 0.490 45 G N 3.440 112.257 108.800 0.028 0.000 2.225 45 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.254 45 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.254 45 G C 0.287 175.212 174.900 0.043 0.000 0.988 45 G CA 0.173 45.293 45.100 0.034 0.000 0.625 45 G HN 0.516 nan 8.290 nan 0.000 0.527 46 K N 0.539 120.960 120.400 0.035 0.000 2.098 46 K HA 0.642 4.962 4.320 -0.000 0.000 0.258 46 K C 0.288 177.007 176.600 0.198 0.000 0.973 46 K CA -0.737 55.593 56.287 0.071 0.000 0.898 46 K CB 2.168 34.626 32.500 -0.069 0.000 1.057 46 K HN 0.113 nan 8.250 nan 0.000 0.447 47 V N 1.940 121.929 119.914 0.124 0.000 2.455 47 V HA 0.296 4.416 4.120 -0.000 0.000 0.273 47 V C 0.843 176.823 176.094 -0.190 0.000 1.045 47 V CA -0.288 62.000 62.300 -0.020 0.000 0.976 47 V CB 0.866 32.679 31.823 -0.016 0.000 0.993 47 V HN 0.858 nan 8.190 nan 0.000 0.475 48 G N 3.410 111.707 108.800 -0.839 0.000 2.537 48 G HA2 0.701 4.661 3.960 -0.000 0.000 0.323 48 G HA3 0.701 4.661 3.960 -0.000 0.000 0.323 48 G C -0.688 173.484 174.900 -1.212 0.000 1.207 48 G CA -0.462 43.796 45.100 -1.404 0.000 0.976 48 G HN 0.577 nan 8.290 nan 0.000 0.487 49 T N -0.173 113.949 114.554 -0.720 0.000 2.881 49 T HA 0.660 5.010 4.350 -0.000 0.000 0.290 49 T C -0.414 173.974 174.700 -0.522 0.000 1.000 49 T CA -0.186 61.611 62.100 -0.505 0.000 0.978 49 T CB 1.745 70.381 68.868 -0.386 0.000 0.997 49 T HN 0.963 nan 8.240 nan 0.000 0.443 50 A N 2.981 125.372 122.820 -0.716 0.000 2.330 50 A HA 0.701 5.021 4.320 -0.000 0.000 0.313 50 A C -0.879 176.297 177.584 -0.680 0.000 1.124 50 A CA -0.788 50.812 52.037 -0.730 0.000 0.774 50 A CB 0.660 19.053 19.000 -1.011 0.000 1.198 50 A HN 0.879 nan 8.150 nan 0.000 0.465 51 H N 2.492 121.463 119.070 -0.164 0.000 2.511 51 H HA 0.525 5.081 4.556 -0.001 0.000 0.328 51 H C -1.067 174.226 175.328 -0.059 0.000 1.044 51 H CA -0.265 55.729 56.048 -0.089 0.000 1.212 51 H CB 1.294 31.016 29.762 -0.067 0.000 1.428 51 H HN 0.510 nan 8.280 nan 0.000 0.483 52 I N 1.364 121.972 120.570 0.063 0.000 2.530 52 I HA 0.321 4.491 4.170 -0.000 0.000 0.297 52 I C 0.312 176.450 176.117 0.036 0.000 1.011 52 I CA -0.148 61.190 61.300 0.063 0.000 1.107 52 I CB 2.018 40.055 38.000 0.060 0.000 1.285 52 I HN 0.348 nan 8.210 nan 0.000 0.436 53 S N 3.679 119.370 115.700 -0.014 0.000 2.564 53 S HA 0.767 5.237 4.470 -0.000 0.000 0.274 53 S C -1.856 172.591 174.600 -0.255 0.000 1.124 53 S CA -0.563 57.542 58.200 -0.159 0.000 0.869 53 S CB 1.653 64.794 63.200 -0.097 0.000 1.105 53 S HN 0.497 nan 8.310 nan 0.000 0.472 54 Y N 2.427 122.345 120.300 -0.637 0.000 2.583 54 Y HA 0.494 5.044 4.550 -0.001 0.000 0.330 54 Y C -1.794 173.870 175.900 -0.394 0.000 1.185 54 Y CA -0.657 57.122 58.100 -0.535 0.000 1.107 54 Y CB 1.133 39.176 38.460 -0.695 0.000 1.344 54 Y HN 0.679 nan 8.280 nan 0.000 0.463 55 N N 2.335 120.427 118.700 -1.013 0.000 2.324 55 N HA 0.167 4.907 4.740 -0.000 0.000 0.285 55 N C -0.543 174.436 175.510 -0.886 0.000 1.076 55 N CA 0.164 52.831 53.050 -0.639 0.000 0.864 55 N CB 2.253 40.513 38.487 -0.379 0.000 1.632 55 N HN 0.757 nan 8.380 nan 0.000 0.478 56 S N 1.542 116.978 115.700 -0.440 0.000 2.561 56 S HA 0.003 4.473 4.470 -0.000 0.000 0.225 56 S C 1.448 175.920 174.600 -0.213 0.000 0.977 56 S CA 0.578 58.618 58.200 -0.268 0.000 0.926 56 S CB -0.131 63.068 63.200 -0.001 0.000 0.769 56 S HN 0.310 nan 8.310 nan 0.000 0.533 57 V N 1.648 121.432 119.914 -0.216 0.000 2.446 57 V HA 0.134 4.254 4.120 -0.000 0.000 0.244 57 V C 3.040 179.033 176.094 -0.170 0.000 1.039 57 V CA 1.421 63.627 62.300 -0.156 0.000 1.045 57 V CB -1.174 30.573 31.823 -0.126 0.000 0.681 57 V HN 0.624 nan 8.190 nan 0.000 0.459 58 A N -1.239 121.444 122.820 -0.227 0.000 2.016 58 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 58 A C 1.457 178.920 177.584 -0.202 0.000 1.162 58 A CA 0.994 52.912 52.037 -0.198 0.000 0.662 58 A CB -0.303 18.574 19.000 -0.204 0.000 0.812 58 A HN 0.526 nan 8.150 nan 0.000 0.450 59 K N -1.756 118.458 120.400 -0.311 0.000 3.069 59 K HA -0.210 4.110 4.320 -0.000 0.000 0.267 59 K C 0.057 176.644 176.600 -0.021 0.000 1.082 59 K CA 1.111 57.303 56.287 -0.158 0.000 0.782 59 K CB -1.236 31.231 32.500 -0.055 0.000 1.230 59 K HN 0.674 nan 8.250 nan 0.000 0.488 60 R N 1.235 121.675 120.500 -0.099 0.000 2.388 60 R HA 0.360 4.700 4.340 -0.000 0.000 0.314 60 R C -0.972 175.418 176.300 0.151 0.000 0.959 60 R CA -0.841 55.272 56.100 0.023 0.000 0.851 60 R CB 0.884 31.161 30.300 -0.038 0.000 1.168 60 R HN 0.108 nan 8.270 nan 0.000 0.472 61 L N 3.883 125.295 121.223 0.314 0.000 2.350 61 L HA 0.604 4.944 4.340 -0.000 0.000 0.275 61 L C -0.979 176.020 176.870 0.215 0.000 1.099 61 L CA 0.633 55.676 54.840 0.339 0.000 0.808 61 L CB 1.465 43.745 42.059 0.368 0.000 1.149 61 L HN 0.954 nan 8.230 nan 0.000 0.442 62 S N 3.173 118.970 115.700 0.160 0.000 2.550 62 S HA 0.973 5.442 4.470 -0.000 0.000 0.270 62 S C -1.006 173.657 174.600 0.105 0.000 1.145 62 S CA -0.353 57.918 58.200 0.118 0.000 0.852 62 S CB 1.451 64.690 63.200 0.065 0.000 1.119 62 S HN 1.107 nan 8.310 nan 0.000 0.465 63 A N 1.370 124.243 122.820 0.087 0.000 2.515 63 A HA 0.895 5.215 4.320 -0.000 0.000 0.298 63 A C -1.233 176.362 177.584 0.019 0.000 1.059 63 A CA -0.788 51.282 52.037 0.055 0.000 0.698 63 A CB 1.349 20.384 19.000 0.058 0.000 1.289 63 A HN 1.383 nan 8.150 nan 0.000 0.404 64 I N 1.471 122.035 120.570 -0.010 0.000 2.686 64 I HA 0.730 4.900 4.170 -0.000 0.000 0.295 64 I C -1.673 174.369 176.117 -0.124 0.000 1.114 64 I CA -0.933 60.351 61.300 -0.027 0.000 1.038 64 I CB 2.057 40.081 38.000 0.040 0.000 1.238 64 I HN 0.718 nan 8.210 nan 0.000 0.420 65 V N 7.078 126.892 119.914 -0.166 0.000 2.525 65 V HA 0.750 4.870 4.120 -0.000 0.000 0.299 65 V C -0.692 175.330 176.094 -0.121 0.000 1.034 65 V CA 0.238 62.384 62.300 -0.256 0.000 0.863 65 V CB 1.821 33.340 31.823 -0.506 0.000 0.999 65 V HN 0.873 nan 8.190 nan 0.000 0.423 66 S N 5.856 121.469 115.700 -0.145 0.000 2.648 66 S HA 0.849 5.318 4.470 -0.000 0.000 0.305 66 S C -1.260 173.232 174.600 -0.181 0.000 1.094 66 S CA -0.623 57.549 58.200 -0.046 0.000 0.983 66 S CB 1.935 65.136 63.200 0.002 0.000 1.101 66 S HN 0.740 nan 8.310 nan 0.000 0.514 67 Y N 0.349 120.703 120.300 0.090 0.000 2.485 67 Y HA 0.567 5.117 4.550 0.001 0.000 0.345 67 Y C -2.435 173.479 175.900 0.024 0.000 0.998 67 Y CA -2.118 56.008 58.100 0.043 0.000 1.059 67 Y CB 1.483 39.988 38.460 0.075 0.000 1.234 67 Y HN 0.535 nan 8.280 nan 0.000 0.461 68 P HA 0.173 nan 4.420 nan 0.000 0.266 68 P C 0.501 177.860 177.300 0.099 0.000 1.195 68 P CA 1.393 64.556 63.100 0.106 0.000 0.768 68 P CB 0.500 32.249 31.700 0.081 0.000 0.838 69 G N 1.436 110.279 108.800 0.071 0.000 2.176 69 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.232 69 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.232 69 G C 0.756 175.692 174.900 0.061 0.000 0.986 69 G CA 0.163 45.297 45.100 0.056 0.000 0.643 69 G HN 1.073 nan 8.290 nan 0.000 0.522 70 G N -1.292 107.555 108.800 0.078 0.000 2.316 70 G HA2 0.165 4.124 3.960 -0.000 0.000 0.203 70 G HA3 0.165 4.124 3.960 -0.000 0.000 0.203 70 G C 0.677 175.631 174.900 0.091 0.000 0.999 70 G CA 1.237 46.380 45.100 0.072 0.000 0.649 70 G HN 2.252 nan 8.290 nan 0.000 0.489 71 S N 0.722 116.494 115.700 0.119 0.000 2.531 71 S HA 0.652 5.122 4.470 -0.000 0.000 0.279 71 S C 0.300 175.021 174.600 0.201 0.000 1.305 71 S CA 1.219 59.510 58.200 0.151 0.000 1.058 71 S CB 1.016 64.310 63.200 0.157 0.000 0.899 71 S HN 2.056 nan 8.310 nan 0.000 0.493 72 S N 2.567 118.379 115.700 0.188 0.000 2.565 72 S HA 0.813 5.283 4.470 -0.000 0.000 0.269 72 S C -0.978 173.741 174.600 0.198 0.000 1.153 72 S CA -0.581 57.735 58.200 0.194 0.000 0.835 72 S CB 1.131 64.399 63.200 0.114 0.000 1.122 72 S HN 1.577 nan 8.310 nan 0.000 0.462 73 A N 1.232 124.164 122.820 0.187 0.000 2.393 73 A HA 0.924 5.243 4.320 -0.000 0.000 0.306 73 A C -0.095 177.531 177.584 0.070 0.000 1.050 73 A CA -0.379 51.754 52.037 0.160 0.000 0.724 73 A CB 1.514 20.680 19.000 0.276 0.000 1.248 73 A HN 1.800 nan 8.150 nan 0.000 0.424 74 T N -1.302 113.297 114.554 0.076 0.000 2.893 74 T HA 0.731 5.081 4.350 -0.000 0.000 0.291 74 T C -1.103 173.642 174.700 0.074 0.000 1.028 74 T CA -0.744 61.389 62.100 0.056 0.000 0.995 74 T CB 1.452 70.351 68.868 0.051 0.000 1.051 74 T HN 1.782 nan 8.240 nan 0.000 0.470 75 V N 2.435 122.394 119.914 0.074 0.000 2.777 75 V HA 0.812 4.932 4.120 -0.000 0.000 0.306 75 V C -1.069 175.094 176.094 0.115 0.000 1.112 75 V CA -0.151 62.209 62.300 0.100 0.000 0.917 75 V CB 2.186 34.075 31.823 0.109 0.000 1.018 75 V HN 1.492 nan 8.190 nan 0.000 0.426 76 S N 5.605 121.387 115.700 0.136 0.000 2.569 76 S HA 0.812 5.281 4.470 -0.000 0.000 0.280 76 S C -1.501 173.248 174.600 0.247 0.000 1.111 76 S CA -0.699 57.599 58.200 0.163 0.000 0.887 76 S CB 2.058 65.322 63.200 0.107 0.000 1.095 76 S HN 1.045 nan 8.310 nan 0.000 0.476 77 Y N 0.761 121.116 120.300 0.092 0.000 2.406 77 Y HA 0.448 4.997 4.550 -0.001 0.000 0.340 77 Y C -1.441 174.518 175.900 0.099 0.000 0.975 77 Y CA -1.052 57.103 58.100 0.092 0.000 1.056 77 Y CB 1.670 40.192 38.460 0.104 0.000 1.210 77 Y HN 0.737 nan 8.280 nan 0.000 0.448 78 D N 4.862 124.953 120.400 -0.515 0.000 2.352 78 D HA 0.353 4.992 4.640 -0.000 0.000 0.245 78 D C -1.082 174.916 176.300 -0.504 0.000 1.224 78 D CA 0.561 54.330 54.000 -0.385 0.000 0.879 78 D CB 1.373 42.007 40.800 -0.277 0.000 1.057 78 D HN 0.323 nan 8.370 nan 0.000 0.491 79 V N 2.748 122.580 119.914 -0.136 0.000 2.891 79 V HA 0.141 4.261 4.120 -0.000 0.000 0.304 79 V C -1.459 174.714 176.094 0.132 0.000 1.171 79 V CA -0.886 61.416 62.300 0.004 0.000 0.943 79 V CB 2.571 34.508 31.823 0.189 0.000 1.037 79 V HN 0.307 nan 8.190 nan 0.000 0.427 80 D N 5.547 125.990 120.400 0.071 0.000 2.422 80 D HA 0.232 4.872 4.640 -0.000 0.000 0.227 80 D C 1.178 177.486 176.300 0.014 0.000 1.190 80 D CA -0.037 54.002 54.000 0.065 0.000 0.905 80 D CB 1.056 41.848 40.800 -0.014 0.000 1.034 80 D HN 0.606 nan 8.370 nan 0.000 0.507 81 L N 3.193 124.430 121.223 0.022 0.000 2.447 81 L HA -0.141 4.199 4.340 -0.000 0.000 0.225 81 L C 2.075 178.759 176.870 -0.309 0.000 1.148 81 L CA 0.307 55.079 54.840 -0.113 0.000 0.808 81 L CB -0.295 41.594 42.059 -0.284 0.000 0.928 81 L HN 0.386 nan 8.230 nan 0.000 0.448 82 N N 0.468 118.804 118.700 -0.605 0.000 2.244 82 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 82 N C 1.497 176.807 175.510 -0.333 0.000 1.016 82 N CA 0.888 53.299 53.050 -1.066 0.000 0.866 82 N CB -0.070 37.889 38.487 -0.880 0.000 0.980 82 N HN 0.327 nan 8.380 nan 0.000 0.430 83 N N 0.279 118.895 118.700 -0.140 0.000 2.453 83 N HA -0.036 4.704 4.740 -0.000 0.000 0.183 83 N C 1.389 176.950 175.510 0.085 0.000 1.041 83 N CA 0.601 53.649 53.050 -0.003 0.000 0.900 83 N CB 0.322 38.814 38.487 0.008 0.000 0.961 83 N HN 0.393 nan 8.380 nan 0.000 0.443 84 I N -0.602 120.044 120.570 0.127 0.000 3.570 84 I HA 0.082 4.252 4.170 -0.000 0.000 0.270 84 I C 0.517 176.798 176.117 0.272 0.000 1.162 84 I CA 0.062 61.470 61.300 0.180 0.000 1.413 84 I CB 0.353 38.444 38.000 0.153 0.000 1.437 84 I HN -0.152 nan 8.210 nan 0.000 0.457 85 L N 1.479 122.979 121.223 0.461 0.000 2.456 85 L HA 0.305 4.645 4.340 -0.000 0.000 0.257 85 L C -2.104 174.958 176.870 0.319 0.000 1.162 85 L CA -1.739 53.349 54.840 0.413 0.000 0.808 85 L CB -0.200 42.115 42.059 0.427 0.000 1.136 85 L HN -0.119 nan 8.230 nan 0.000 0.466 86 P HA 0.036 nan 4.420 nan 0.000 0.286 86 P C -0.210 176.776 177.300 -0.523 0.000 1.293 86 P CA -0.465 62.600 63.100 -0.059 0.000 0.770 86 P CB 0.362 32.047 31.700 -0.026 0.000 1.206 87 E N -1.683 118.210 120.200 -0.511 0.000 2.452 87 E HA 0.042 4.392 4.350 -0.000 0.000 0.197 87 E C -0.483 175.685 176.600 -0.719 0.000 1.022 87 E CA 0.033 55.836 56.400 -0.995 0.000 0.890 87 E CB -0.052 29.249 29.700 -0.665 0.000 0.918 87 E HN 0.320 nan 8.360 nan 0.000 0.496 88 W N 1.262 122.359 121.300 -0.339 0.000 2.666 88 W HA 0.511 5.171 4.660 -0.000 0.000 0.334 88 W C -0.513 175.889 176.519 -0.196 0.000 1.051 88 W CA -0.727 56.476 57.345 -0.238 0.000 1.224 88 W CB 1.979 31.305 29.460 -0.224 0.000 1.405 88 W HN -0.087 nan 8.180 nan 0.000 0.513 89 V N -0.321 119.644 119.914 0.085 0.000 3.206 89 V HA 0.672 4.792 4.120 -0.000 0.000 0.305 89 V C -0.883 175.217 176.094 0.009 0.000 1.257 89 V CA -1.829 60.470 62.300 -0.002 0.000 1.057 89 V CB 2.105 33.876 31.823 -0.087 0.000 1.075 89 V HN 0.590 nan 8.190 nan 0.000 0.443 90 R N 0.411 120.872 120.500 -0.064 0.000 2.711 90 R HA 0.838 5.178 4.340 -0.000 0.000 0.284 90 R C -1.021 175.121 176.300 -0.263 0.000 0.968 90 R CA -0.574 55.462 56.100 -0.106 0.000 0.924 90 R CB 2.224 32.461 30.300 -0.106 0.000 1.162 90 R HN 1.056 nan 8.270 nan 0.000 0.465 91 V N -0.727 119.012 119.914 -0.291 0.000 2.581 91 V HA 0.984 5.104 4.120 -0.000 0.000 0.303 91 V C -0.069 175.791 176.094 -0.390 0.000 1.041 91 V CA -0.321 61.675 62.300 -0.508 0.000 0.907 91 V CB 1.547 33.030 31.823 -0.566 0.000 0.994 91 V HN 0.899 nan 8.190 nan 0.000 0.442 92 G N 3.063 111.282 108.800 -0.970 0.000 2.721 92 G HA2 0.697 4.656 3.960 -0.000 0.000 0.296 92 G HA3 0.697 4.656 3.960 -0.000 0.000 0.296 92 G C -1.808 172.562 174.900 -0.883 0.000 1.383 92 G CA -1.048 43.581 45.100 -0.784 0.000 0.788 92 G HN 0.881 nan 8.290 nan 0.000 0.500 93 L N 0.691 121.581 121.223 -0.554 0.000 2.354 93 L HA 0.785 5.125 4.340 -0.000 0.000 0.269 93 L C 0.134 176.960 176.870 -0.074 0.000 1.005 93 L CA -0.863 53.721 54.840 -0.428 0.000 0.819 93 L CB 2.342 43.920 42.059 -0.802 0.000 1.311 93 L HN 0.762 nan 8.230 nan 0.000 0.423 94 S N 1.605 117.250 115.700 -0.091 0.000 2.588 94 S HA 0.975 5.444 4.470 -0.000 0.000 0.275 94 S C -1.187 173.312 174.600 -0.169 0.000 1.130 94 S CA -0.296 57.815 58.200 -0.149 0.000 0.855 94 S CB 2.442 65.483 63.200 -0.266 0.000 1.116 94 S HN 0.935 nan 8.310 nan 0.000 0.472 95 A N 1.173 123.906 122.820 -0.146 0.000 2.609 95 A HA 0.960 5.280 4.320 -0.000 0.000 0.291 95 A C -0.433 177.099 177.584 -0.086 0.000 1.096 95 A CA -0.279 51.694 52.037 -0.107 0.000 0.684 95 A CB 1.240 20.184 19.000 -0.093 0.000 1.282 95 A HN 2.201 nan 8.150 nan 0.000 0.412 96 S N -0.640 115.027 115.700 -0.055 0.000 2.607 96 S HA 0.922 5.392 4.470 -0.000 0.000 0.273 96 S C -0.529 174.057 174.600 -0.023 0.000 1.148 96 S CA 0.077 58.250 58.200 -0.045 0.000 0.833 96 S CB 1.548 64.721 63.200 -0.045 0.000 1.130 96 S HN 2.085 nan 8.310 nan 0.000 0.470 97 T N -1.722 112.816 114.554 -0.026 0.000 2.896 97 T HA 0.873 5.223 4.350 -0.000 0.000 0.297 97 T C 0.376 175.053 174.700 -0.039 0.000 1.108 97 T CA -0.305 61.782 62.100 -0.021 0.000 1.004 97 T CB 1.273 70.130 68.868 -0.018 0.000 1.159 97 T HN 1.176 nan 8.240 nan 0.000 0.499 98 G N 0.289 109.056 108.800 -0.054 0.000 3.341 98 G HA2 0.484 4.444 3.960 -0.000 0.000 0.177 98 G HA3 0.484 4.444 3.960 -0.000 0.000 0.177 98 G C 0.665 175.493 174.900 -0.121 0.000 1.236 98 G CA -0.201 44.850 45.100 -0.081 0.000 0.888 98 G HN 0.754 nan 8.290 nan 0.000 0.644 99 L N -0.235 120.873 121.223 -0.192 0.000 1.971 99 L HA 0.127 4.467 4.340 -0.000 0.000 0.215 99 L C 1.007 177.652 176.870 -0.374 0.000 1.072 99 L CA 1.108 55.752 54.840 -0.326 0.000 0.758 99 L CB -1.052 40.722 42.059 -0.474 0.000 0.889 99 L HN 0.377 nan 8.230 nan 0.000 0.433 100 Y N 0.222 120.422 120.300 -0.166 0.000 2.298 100 Y HA 0.462 5.012 4.550 -0.000 0.000 0.329 100 Y C 0.555 176.389 175.900 -0.110 0.000 1.293 100 Y CA -0.354 57.660 58.100 -0.142 0.000 1.388 100 Y CB 0.366 38.707 38.460 -0.198 0.000 1.309 100 Y HN 0.164 nan 8.280 nan 0.000 0.544 101 K N -0.526 119.939 120.400 0.109 0.000 2.533 101 K HA 0.736 5.056 4.320 -0.000 0.000 0.284 101 K C -1.837 174.798 176.600 0.059 0.000 1.025 101 K CA -1.282 55.035 56.287 0.050 0.000 0.900 101 K CB 2.776 35.288 32.500 0.020 0.000 1.519 101 K HN 0.664 nan 8.250 nan 0.000 0.432 102 E N -0.491 119.738 120.200 0.048 0.000 2.389 102 E HA 0.165 4.515 4.350 -0.000 0.000 0.281 102 E C -1.284 175.348 176.600 0.054 0.000 1.072 102 E CA -1.084 55.352 56.400 0.061 0.000 0.845 102 E CB 1.208 30.956 29.700 0.080 0.000 1.239 102 E HN 0.736 nan 8.360 nan 0.000 0.434 103 T N -0.021 114.572 114.554 0.065 0.000 2.900 103 T HA 0.265 4.615 4.350 -0.000 0.000 0.307 103 T C -0.050 174.698 174.700 0.081 0.000 1.065 103 T CA -0.327 61.810 62.100 0.062 0.000 1.105 103 T CB 0.016 68.928 68.868 0.073 0.000 0.979 103 T HN 0.524 nan 8.240 nan 0.000 0.544 104 N N 0.933 119.667 118.700 0.057 0.000 2.844 104 N HA 0.270 5.010 4.740 -0.000 0.000 0.268 104 N C -1.200 174.343 175.510 0.055 0.000 1.574 104 N CA -0.553 52.534 53.050 0.062 0.000 0.838 104 N CB 1.095 39.586 38.487 0.006 0.000 1.177 104 N HN 0.592 nan 8.380 nan 0.000 0.495 105 T N 1.758 116.383 114.554 0.117 0.000 2.728 105 T HA 0.288 4.638 4.350 -0.000 0.000 0.296 105 T C 0.387 175.184 174.700 0.162 0.000 0.940 105 T CA -0.323 61.837 62.100 0.100 0.000 1.013 105 T CB 0.725 69.661 68.868 0.114 0.000 0.912 105 T HN 0.149 nan 8.240 nan 0.000 0.484 106 I N 4.717 125.329 120.570 0.071 0.000 2.342 106 I HA 0.182 4.352 4.170 -0.000 0.000 0.291 106 I C 0.563 176.858 176.117 0.296 0.000 1.010 106 I CA -0.436 60.967 61.300 0.171 0.000 1.308 106 I CB 1.212 39.203 38.000 -0.015 0.000 1.400 106 I HN 0.565 nan 8.210 nan 0.000 0.488 107 L N 4.700 126.171 121.223 0.413 0.000 2.575 107 L HA 0.143 4.483 4.340 -0.000 0.000 0.228 107 L C 0.715 177.876 176.870 0.485 0.000 1.075 107 L CA 0.540 55.629 54.840 0.414 0.000 0.867 107 L CB -0.115 42.098 42.059 0.257 0.000 1.097 107 L HN 0.777 nan 8.230 nan 0.000 0.485 108 S N -2.685 113.331 115.700 0.527 0.000 2.565 108 S HA 0.609 5.079 4.470 -0.000 0.000 0.269 108 S C -2.099 172.917 174.600 0.693 0.000 1.153 108 S CA -0.706 57.776 58.200 0.471 0.000 0.835 108 S CB 1.963 65.343 63.200 0.300 0.000 1.122 108 S HN 0.083 nan 8.310 nan 0.000 0.462 109 W N 1.341 122.908 121.300 0.445 0.000 3.615 109 W HA 0.716 5.376 4.660 -0.000 0.000 0.319 109 W C -1.725 175.055 176.519 0.435 0.000 1.172 109 W CA -0.403 57.263 57.345 0.535 0.000 1.240 109 W CB 1.503 31.380 29.460 0.695 0.000 1.313 109 W HN 0.836 nan 8.180 nan 0.000 0.487 110 S N 4.918 120.836 115.700 0.363 0.000 2.542 110 S HA 0.823 5.293 4.470 -0.000 0.000 0.293 110 S C -1.879 172.594 174.600 -0.211 0.000 1.089 110 S CA -0.453 57.697 58.200 -0.082 0.000 0.961 110 S CB 1.747 64.981 63.200 0.056 0.000 1.062 110 S HN 0.302 nan 8.310 nan 0.000 0.483 111 F N 1.534 120.918 119.950 -0.944 0.000 2.596 111 F HA 0.583 5.109 4.527 -0.001 0.000 0.311 111 F C -0.924 174.511 175.800 -0.608 0.000 1.116 111 F CA -0.089 57.431 58.000 -0.800 0.000 0.957 111 F CB 1.767 39.998 39.000 -1.282 0.000 1.250 111 F HN 0.456 nan 8.300 nan 0.000 0.444 112 T N 3.556 117.598 114.554 -0.853 0.000 2.848 112 T HA 0.545 4.895 4.350 -0.000 0.000 0.285 112 T C -1.178 173.041 174.700 -0.801 0.000 0.995 112 T CA -0.762 60.993 62.100 -0.575 0.000 0.970 112 T CB 1.448 70.193 68.868 -0.204 0.000 0.976 112 T HN 0.631 nan 8.240 nan 0.000 0.441 113 S N 3.399 118.789 115.700 -0.516 0.000 2.561 113 S HA 0.668 5.138 4.470 -0.000 0.000 0.303 113 S C -1.145 173.419 174.600 -0.060 0.000 1.110 113 S CA -0.874 57.196 58.200 -0.216 0.000 1.034 113 S CB 0.783 63.981 63.200 -0.004 0.000 1.010 113 S HN 0.576 nan 8.310 nan 0.000 0.482 114 K N 3.201 123.590 120.400 -0.018 0.000 2.316 114 K HA 0.578 4.898 4.320 -0.000 0.000 0.251 114 K C -1.050 175.551 176.600 0.002 0.000 0.934 114 K CA -0.740 55.538 56.287 -0.016 0.000 0.802 114 K CB 2.025 34.502 32.500 -0.037 0.000 1.171 114 K HN 0.552 nan 8.250 nan 0.000 0.426 115 L N 1.999 123.206 121.223 -0.026 0.000 2.358 115 L HA 0.516 4.856 4.340 -0.000 0.000 0.268 115 L C -0.378 176.472 176.870 -0.033 0.000 1.032 115 L CA -0.642 54.170 54.840 -0.047 0.000 0.805 115 L CB 1.059 43.048 42.059 -0.117 0.000 1.253 115 L HN 0.443 nan 8.230 nan 0.000 0.452 116 K N 0.274 120.657 120.400 -0.029 0.000 2.523 116 K HA 0.456 4.775 4.320 -0.000 0.000 0.257 116 K C -0.697 175.891 176.600 -0.019 0.000 0.932 116 K CA -0.605 55.668 56.287 -0.024 0.000 0.812 116 K CB 2.287 34.772 32.500 -0.025 0.000 1.326 116 K HN 0.531 nan 8.250 nan 0.000 0.433 117 T N -0.131 114.414 114.554 -0.015 0.000 2.206 117 T HA 0.214 4.563 4.350 -0.000 0.000 0.168 117 T C -0.323 174.371 174.700 -0.010 0.000 0.753 117 T CA -0.130 61.965 62.100 -0.009 0.000 1.041 117 T CB 0.294 69.161 68.868 -0.002 0.000 2.919 117 T HN 0.487 nan 8.240 nan 0.000 0.392 118 N N 1.963 120.659 118.700 -0.007 0.000 2.541 118 N HA 0.345 5.084 4.740 -0.000 0.000 0.297 118 N C -1.080 174.425 175.510 -0.008 0.000 1.503 118 N CA -0.022 53.023 53.050 -0.008 0.000 0.919 118 N CB 0.877 39.361 38.487 -0.004 0.000 1.305 118 N HN 0.502 nan 8.380 nan 0.000 0.501 119 S N -2.194 113.499 115.700 -0.011 0.000 2.643 119 S HA 0.240 4.710 4.470 -0.000 0.000 0.270 119 S C 1.064 175.654 174.600 -0.017 0.000 1.166 119 S CA -0.594 57.599 58.200 -0.012 0.000 0.815 119 S CB 1.164 64.359 63.200 -0.008 0.000 1.139 119 S HN 0.092 nan 8.310 nan 0.000 0.472 120 T N -1.456 113.087 114.554 -0.018 0.000 2.995 120 T HA 0.307 4.656 4.350 -0.000 0.000 0.269 120 T C 0.981 175.667 174.700 -0.023 0.000 1.091 120 T CA 0.613 62.699 62.100 -0.023 0.000 1.128 120 T CB -0.721 68.133 68.868 -0.024 0.000 0.891 120 T HN 1.181 nan 8.240 nan 0.000 0.492 121 A N 1.503 124.313 122.820 -0.016 0.000 2.406 121 A HA 0.422 4.742 4.320 -0.000 0.000 0.243 121 A C -0.183 177.393 177.584 -0.013 0.000 1.082 121 A CA -0.374 51.655 52.037 -0.012 0.000 0.786 121 A CB 0.056 19.053 19.000 -0.005 0.000 1.029 121 A HN 0.390 nan 8.150 nan 0.000 0.495 122 D N 0.785 121.179 120.400 -0.010 0.000 2.462 122 D HA 0.475 5.114 4.640 -0.000 0.000 0.245 122 D C 1.166 177.465 176.300 -0.002 0.000 1.122 122 D CA 0.518 54.511 54.000 -0.011 0.000 0.864 122 D CB 1.409 42.199 40.800 -0.016 0.000 1.098 122 D HN 0.576 nan 8.370 nan 0.000 0.541 123 A N 3.424 126.241 122.820 -0.005 0.000 2.016 123 A HA -0.254 4.066 4.320 -0.000 0.000 0.225 123 A C 0.971 178.563 177.584 0.013 0.000 1.230 123 A CA 1.830 53.868 52.037 0.002 0.000 0.678 123 A CB -0.162 18.829 19.000 -0.014 0.000 0.826 123 A HN 0.594 nan 8.150 nan 0.000 0.484 124 Q N -2.424 117.375 119.800 -0.001 0.000 2.426 124 Q HA 0.509 4.848 4.340 -0.000 0.000 0.278 124 Q C -1.312 174.696 176.000 0.014 0.000 1.007 124 Q CA 0.107 55.923 55.803 0.022 0.000 0.850 124 Q CB 1.823 30.570 28.738 0.015 0.000 1.427 124 Q HN 0.634 nan 8.270 nan 0.000 0.391 125 S N 2.339 118.062 115.700 0.039 0.000 2.537 125 S HA 0.792 5.261 4.470 -0.000 0.000 0.270 125 S C -2.034 172.607 174.600 0.069 0.000 1.142 125 S CA -0.803 57.416 58.200 0.032 0.000 0.870 125 S CB 1.669 64.871 63.200 0.003 0.000 1.112 125 S HN 0.668 nan 8.310 nan 0.000 0.466 126 L N 1.988 123.254 121.223 0.071 0.000 2.408 126 L HA 0.850 5.190 4.340 -0.000 0.000 0.268 126 L C -1.355 175.541 176.870 0.044 0.000 0.986 126 L CA -0.158 54.747 54.840 0.108 0.000 0.820 126 L CB 2.023 44.205 42.059 0.205 0.000 1.303 126 L HN 1.108 nan 8.230 nan 0.000 0.411 127 H N 4.135 123.159 119.070 -0.077 0.000 2.782 127 H HA 0.668 5.223 4.556 -0.001 0.000 0.347 127 H C -1.775 173.440 175.328 -0.189 0.000 1.038 127 H CA -0.648 55.271 56.048 -0.214 0.000 1.255 127 H CB 1.178 30.825 29.762 -0.192 0.000 1.623 127 H HN 0.544 nan 8.280 nan 0.000 0.525 128 F N 1.922 121.319 119.950 -0.922 0.000 2.546 128 F HA 0.709 5.235 4.527 -0.001 0.000 0.320 128 F C -0.714 174.425 175.800 -1.102 0.000 1.076 128 F CA -0.882 56.532 58.000 -0.977 0.000 0.928 128 F CB 1.685 40.053 39.000 -1.053 0.000 1.189 128 F HN 0.533 nan 8.300 nan 0.000 0.465 129 T N 0.744 114.925 114.554 -0.623 0.000 2.900 129 T HA 0.748 5.098 4.350 -0.000 0.000 0.295 129 T C -1.695 172.656 174.700 -0.581 0.000 1.044 129 T CA -0.604 61.232 62.100 -0.440 0.000 0.995 129 T CB 1.022 69.799 68.868 -0.153 0.000 1.072 129 T HN 0.501 nan 8.240 nan 0.000 0.473 130 F N 3.113 123.040 119.950 -0.039 0.000 2.499 130 F HA 0.510 5.037 4.527 -0.001 0.000 0.333 130 F C 1.050 176.739 175.800 -0.185 0.000 1.138 130 F CA -1.072 56.797 58.000 -0.219 0.000 0.945 130 F CB 1.861 40.538 39.000 -0.540 0.000 1.181 130 F HN 0.534 nan 8.300 nan 0.000 0.435 131 N N 2.206 120.914 118.700 0.014 0.000 2.205 131 N HA 0.037 4.776 4.740 -0.000 0.000 0.201 131 N C -0.718 174.802 175.510 0.017 0.000 1.128 131 N CA 0.229 53.304 53.050 0.043 0.000 0.867 131 N CB 0.653 39.174 38.487 0.057 0.000 0.996 131 N HN 0.808 nan 8.380 nan 0.000 0.503 132 Q N -0.802 118.950 119.800 -0.081 0.000 2.468 132 Q HA 0.293 4.633 4.340 -0.000 0.000 0.263 132 Q C -1.755 174.178 176.000 -0.110 0.000 0.979 132 Q CA -0.693 55.098 55.803 -0.020 0.000 0.932 132 Q CB 0.253 29.038 28.738 0.078 0.000 1.462 132 Q HN -0.158 nan 8.270 nan 0.000 0.403 133 F N 1.592 121.621 119.950 0.131 0.000 2.408 133 F HA 0.500 5.027 4.527 -0.001 0.000 0.344 133 F C 1.057 176.893 175.800 0.061 0.000 1.112 133 F CA -0.453 57.587 58.000 0.066 0.000 1.096 133 F CB 1.867 40.856 39.000 -0.019 0.000 1.129 133 F HN 0.696 nan 8.300 nan 0.000 0.486 134 S N 2.266 118.088 115.700 0.204 0.000 2.600 134 S HA 0.082 4.552 4.470 -0.000 0.000 0.265 134 S C 0.900 175.568 174.600 0.114 0.000 1.325 134 S CA -0.498 57.783 58.200 0.136 0.000 1.002 134 S CB 1.102 64.366 63.200 0.107 0.000 0.921 134 S HN 0.807 nan 8.310 nan 0.000 0.554 135 Q N 0.705 120.553 119.800 0.079 0.000 2.170 135 Q HA 0.025 4.365 4.340 -0.000 0.000 0.203 135 Q C -0.174 175.850 176.000 0.040 0.000 0.976 135 Q CA 0.980 56.816 55.803 0.055 0.000 0.858 135 Q CB -0.072 28.691 28.738 0.042 0.000 0.907 135 Q HN 0.586 nan 8.270 nan 0.000 0.433 136 N N 0.784 119.509 118.700 0.041 0.000 2.664 136 N HA 0.197 4.936 4.740 -0.000 0.000 0.257 136 N C -2.762 172.768 175.510 0.033 0.000 1.108 136 N CA -1.077 51.989 53.050 0.027 0.000 0.822 136 N CB 1.632 40.128 38.487 0.016 0.000 1.199 136 N HN 0.011 nan 8.380 nan 0.000 0.529 137 P HA 0.243 nan 4.420 nan 0.000 0.274 137 P C 0.501 177.813 177.300 0.020 0.000 1.504 137 P CA -0.358 62.772 63.100 0.049 0.000 1.011 137 P CB 0.846 32.581 31.700 0.058 0.000 1.366 138 K N 1.838 122.233 120.400 -0.009 0.000 2.442 138 K HA -0.093 4.227 4.320 -0.000 0.000 0.198 138 K C 0.661 177.174 176.600 -0.145 0.000 1.042 138 K CA 1.033 57.275 56.287 -0.075 0.000 0.958 138 K CB -0.231 32.195 32.500 -0.122 0.000 0.766 138 K HN 0.492 nan 8.250 nan 0.000 0.474 139 D N 0.078 120.435 120.400 -0.072 0.000 2.339 139 D HA 0.009 4.649 4.640 -0.000 0.000 0.217 139 D C 0.374 176.642 176.300 -0.054 0.000 1.050 139 D CA -0.021 53.905 54.000 -0.124 0.000 0.856 139 D CB -0.111 40.654 40.800 -0.059 0.000 0.922 139 D HN 0.045 nan 8.370 nan 0.000 0.518 140 L N 0.739 121.984 121.223 0.036 0.000 2.322 140 L HA 0.441 4.780 4.340 -0.000 0.000 0.281 140 L C -0.044 176.863 176.870 0.061 0.000 1.014 140 L CA -1.049 53.812 54.840 0.035 0.000 0.815 140 L CB 2.460 44.522 42.059 0.005 0.000 1.247 140 L HN -0.205 nan 8.230 nan 0.000 0.421 141 I N 4.535 125.108 120.570 0.004 0.000 2.308 141 I HA 0.182 4.352 4.170 -0.000 0.000 0.293 141 I C -0.170 175.929 176.117 -0.029 0.000 1.078 141 I CA -0.079 61.198 61.300 -0.038 0.000 1.292 141 I CB 0.443 38.356 38.000 -0.144 0.000 1.423 141 I HN 0.345 nan 8.210 nan 0.000 0.493 142 L N 7.455 128.664 121.223 -0.024 0.000 2.292 142 L HA 0.410 4.750 4.340 -0.000 0.000 0.284 142 L C -0.088 176.757 176.870 -0.041 0.000 1.065 142 L CA -0.338 54.479 54.840 -0.039 0.000 0.806 142 L CB 0.887 42.921 42.059 -0.041 0.000 1.175 142 L HN 0.590 nan 8.230 nan 0.000 0.431 143 Q N 1.435 121.206 119.800 -0.048 0.000 2.375 143 Q HA 0.549 4.889 4.340 -0.000 0.000 0.271 143 Q C 0.448 176.413 176.000 -0.057 0.000 1.074 143 Q CA -0.115 55.659 55.803 -0.049 0.000 0.808 143 Q CB 2.528 31.238 28.738 -0.047 0.000 1.327 143 Q HN 0.822 nan 8.270 nan 0.000 0.441 144 G N 2.377 111.146 108.800 -0.052 0.000 2.591 144 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.298 144 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.298 144 G C 0.015 174.883 174.900 -0.053 0.000 1.195 144 G CA 0.526 45.593 45.100 -0.054 0.000 0.989 144 G HN 0.746 nan 8.290 nan 0.000 0.551 145 D N 1.994 122.359 120.400 -0.058 0.000 2.339 145 D HA 0.451 5.090 4.640 -0.000 0.000 0.217 145 D C 1.404 177.667 176.300 -0.062 0.000 1.050 145 D CA 0.850 54.817 54.000 -0.054 0.000 0.856 145 D CB -0.204 40.565 40.800 -0.052 0.000 0.922 145 D HN 0.867 nan 8.370 nan 0.000 0.518 146 A N 1.116 123.892 122.820 -0.073 0.000 2.520 146 A HA 0.413 4.732 4.320 -0.000 0.000 0.245 146 A C 0.646 178.180 177.584 -0.083 0.000 1.072 146 A CA 0.094 52.075 52.037 -0.092 0.000 0.761 146 A CB 0.084 19.022 19.000 -0.104 0.000 1.004 146 A HN 0.162 nan 8.150 nan 0.000 0.499 147 S N 0.860 116.503 115.700 -0.095 0.000 2.565 147 S HA 0.731 5.201 4.470 -0.000 0.000 0.269 147 S C -0.445 174.098 174.600 -0.095 0.000 1.153 147 S CA -0.117 58.038 58.200 -0.075 0.000 0.835 147 S CB 1.071 64.242 63.200 -0.048 0.000 1.122 147 S HN 1.638 nan 8.310 nan 0.000 0.462 148 T N -0.698 113.817 114.554 -0.066 0.000 2.928 148 T HA 0.734 5.084 4.350 -0.000 0.000 0.284 148 T C -0.512 174.184 174.700 -0.006 0.000 1.008 148 T CA -0.406 61.665 62.100 -0.049 0.000 1.057 148 T CB 0.905 69.779 68.868 0.010 0.000 1.018 148 T HN 0.856 nan 8.240 nan 0.000 0.493 149 D N -0.352 120.058 120.400 0.016 0.000 2.592 149 D HA 0.371 5.010 4.640 -0.000 0.000 0.259 149 D C 1.082 177.412 176.300 0.050 0.000 1.144 149 D CA -0.564 53.453 54.000 0.028 0.000 1.080 149 D CB 0.611 41.425 40.800 0.024 0.000 1.225 149 D HN 0.493 nan 8.370 nan 0.000 0.619 150 S N -1.647 114.080 115.700 0.044 0.000 2.593 150 S HA 0.018 4.488 4.470 -0.000 0.000 0.217 150 S C 0.535 175.169 174.600 0.057 0.000 0.966 150 S CA -0.079 58.150 58.200 0.047 0.000 0.914 150 S CB -0.202 63.019 63.200 0.036 0.000 0.776 150 S HN 0.397 nan 8.310 nan 0.000 0.523 151 D N 1.873 122.312 120.400 0.066 0.000 2.289 151 D HA 0.187 4.826 4.640 -0.000 0.000 0.207 151 D C 1.389 177.751 176.300 0.103 0.000 0.966 151 D CA 1.110 55.156 54.000 0.078 0.000 0.868 151 D CB -0.041 40.806 40.800 0.079 0.000 0.943 151 D HN 0.627 nan 8.370 nan 0.000 0.514 152 G N 1.157 110.030 108.800 0.122 0.000 2.167 152 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.194 152 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.194 152 G C -0.100 174.967 174.900 0.278 0.000 1.027 152 G CA -0.512 44.695 45.100 0.178 0.000 0.717 152 G HN 0.116 nan 8.290 nan 0.000 0.501 153 N N -0.646 118.177 118.700 0.206 0.000 2.432 153 N HA 0.688 5.428 4.740 -0.000 0.000 0.292 153 N C -0.519 174.975 175.510 -0.028 0.000 1.193 153 N CA -0.703 52.468 53.050 0.201 0.000 0.878 153 N CB 1.861 40.429 38.487 0.135 0.000 1.252 153 N HN 0.316 nan 8.380 nan 0.000 0.520 154 L N 1.669 122.693 121.223 -0.333 0.000 2.262 154 L HA 0.292 4.632 4.340 -0.000 0.000 0.288 154 L C -0.683 176.024 176.870 -0.272 0.000 1.035 154 L CA -0.221 54.288 54.840 -0.551 0.000 0.820 154 L CB 0.467 41.767 42.059 -1.264 0.000 1.204 154 L HN 0.243 nan 8.230 nan 0.000 0.424 155 Q N 6.109 125.807 119.800 -0.170 0.000 2.421 155 Q HA 0.239 4.578 4.340 -0.000 0.000 0.242 155 Q C 0.800 176.732 176.000 -0.113 0.000 1.024 155 Q CA -0.155 55.590 55.803 -0.098 0.000 0.891 155 Q CB 1.645 30.353 28.738 -0.051 0.000 1.222 155 Q HN 0.847 nan 8.270 nan 0.000 0.483 156 L N 0.896 122.047 121.223 -0.120 0.000 2.093 156 L HA -0.086 4.253 4.340 -0.000 0.000 0.208 156 L C 1.236 178.052 176.870 -0.090 0.000 1.085 156 L CA 1.111 55.875 54.840 -0.127 0.000 0.755 156 L CB -0.164 41.809 42.059 -0.144 0.000 0.904 156 L HN 0.477 nan 8.230 nan 0.000 0.435 157 T N -2.747 111.768 114.554 -0.065 0.000 2.918 157 T HA 0.460 4.809 4.350 -0.000 0.000 0.286 157 T C -0.082 174.596 174.700 -0.038 0.000 1.026 157 T CA -0.983 61.088 62.100 -0.049 0.000 1.031 157 T CB 2.260 71.107 68.868 -0.036 0.000 1.046 157 T HN -0.108 nan 8.240 nan 0.000 0.479 158 R N 0.757 121.236 120.500 -0.035 0.000 2.678 158 R HA 0.378 4.717 4.340 -0.000 0.000 0.264 158 R C -1.116 175.173 176.300 -0.017 0.000 0.995 158 R CA 0.254 56.337 56.100 -0.028 0.000 1.098 158 R CB -0.395 29.888 30.300 -0.029 0.000 0.949 158 R HN 0.616 nan 8.270 nan 0.000 0.422 159 V N 3.169 123.075 119.914 -0.013 0.000 2.817 159 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 159 V C -1.326 174.766 176.094 -0.003 0.000 1.151 159 V CA -0.418 61.880 62.300 -0.004 0.000 0.929 159 V CB 2.318 34.142 31.823 0.002 0.000 1.030 159 V HN 0.954 nan 8.190 nan 0.000 0.427 160 S N 3.055 118.754 115.700 -0.000 0.000 2.774 160 S HA 0.516 4.986 4.470 -0.000 0.000 0.297 160 S C -0.010 174.593 174.600 0.004 0.000 1.143 160 S CA -0.500 57.700 58.200 0.000 0.000 1.090 160 S CB 0.630 63.828 63.200 -0.004 0.000 1.019 160 S HN 0.917 nan 8.310 nan 0.000 0.482 161 N N 2.007 120.711 118.700 0.007 0.000 2.776 161 N HA -0.239 4.500 4.740 -0.000 0.000 0.249 161 N C 0.897 176.415 175.510 0.013 0.000 1.111 161 N CA 0.659 53.715 53.050 0.010 0.000 0.711 161 N CB -1.468 37.023 38.487 0.008 0.000 1.065 161 N HN 1.433 nan 8.380 nan 0.000 0.556 162 G N -0.210 108.599 108.800 0.016 0.000 2.611 162 G HA2 -0.308 3.651 3.960 -0.000 0.000 0.208 162 G HA3 -0.308 3.651 3.960 -0.000 0.000 0.208 162 G C 0.011 174.923 174.900 0.020 0.000 1.201 162 G CA 0.317 45.429 45.100 0.021 0.000 0.739 162 G HN 0.879 nan 8.290 nan 0.000 0.528 163 S N 3.891 119.600 115.700 0.015 0.000 2.525 163 S HA 0.520 4.990 4.470 -0.000 0.000 0.285 163 S C -1.921 172.686 174.600 0.011 0.000 1.283 163 S CA -0.221 57.987 58.200 0.014 0.000 1.072 163 S CB 0.866 64.072 63.200 0.010 0.000 0.867 163 S HN 0.311 nan 8.310 nan 0.000 0.492 164 P HA 0.223 nan 4.420 nan 0.000 0.269 164 P C -0.701 176.600 177.300 0.001 0.000 1.209 164 P CA -0.247 62.860 63.100 0.011 0.000 0.776 164 P CB 0.417 32.130 31.700 0.022 0.000 0.876 165 Q N 0.716 120.511 119.800 -0.008 0.000 2.226 165 Q HA 0.456 4.795 4.340 -0.000 0.000 0.256 165 Q C -0.160 175.826 176.000 -0.025 0.000 0.962 165 Q CA -0.316 55.476 55.803 -0.018 0.000 0.887 165 Q CB 0.983 29.707 28.738 -0.022 0.000 1.282 165 Q HN 0.342 nan 8.270 nan 0.000 0.449 166 S N 2.262 117.940 115.700 -0.036 0.000 2.603 166 S HA 0.194 4.664 4.470 -0.000 0.000 0.268 166 S C -0.132 174.437 174.600 -0.052 0.000 1.317 166 S CA -0.482 57.687 58.200 -0.051 0.000 1.012 166 S CB 0.237 63.393 63.200 -0.074 0.000 0.926 166 S HN 0.708 nan 8.310 nan 0.000 0.539 167 N N 0.486 119.151 118.700 -0.058 0.000 2.721 167 N HA -0.158 4.582 4.740 -0.000 0.000 0.249 167 N C -0.509 174.971 175.510 -0.050 0.000 1.072 167 N CA 0.706 53.723 53.050 -0.056 0.000 0.710 167 N CB -1.212 37.239 38.487 -0.060 0.000 0.993 167 N HN 0.453 nan 8.380 nan 0.000 0.547 168 S N -0.470 115.203 115.700 -0.046 0.000 2.578 168 S HA 0.685 5.155 4.470 -0.000 0.000 0.283 168 S C -0.304 174.264 174.600 -0.052 0.000 1.195 168 S CA -0.504 57.668 58.200 -0.046 0.000 1.050 168 S CB 2.028 65.203 63.200 -0.040 0.000 1.012 168 S HN 0.186 nan 8.310 nan 0.000 0.511 169 V N 3.151 123.030 119.914 -0.060 0.000 2.851 169 V HA 0.908 5.028 4.120 -0.000 0.000 0.307 169 V C -0.293 175.753 176.094 -0.079 0.000 1.129 169 V CA 0.297 62.554 62.300 -0.072 0.000 0.932 169 V CB 1.588 33.365 31.823 -0.076 0.000 1.024 169 V HN 1.080 nan 8.190 nan 0.000 0.426 170 G N 5.782 114.526 108.800 -0.094 0.000 2.742 170 G HA2 0.744 4.704 3.960 -0.000 0.000 0.296 170 G HA3 0.744 4.704 3.960 -0.000 0.000 0.296 170 G C -1.751 173.082 174.900 -0.111 0.000 1.436 170 G CA -0.902 44.141 45.100 -0.096 0.000 0.928 170 G HN 0.811 nan 8.290 nan 0.000 0.520 171 R N -0.190 120.254 120.500 -0.094 0.000 2.771 171 R HA 0.819 5.159 4.340 -0.000 0.000 0.274 171 R C -1.045 175.221 176.300 -0.057 0.000 0.987 171 R CA -1.044 55.019 56.100 -0.062 0.000 0.908 171 R CB 2.634 32.924 30.300 -0.017 0.000 1.213 171 R HN 0.824 nan 8.270 nan 0.000 0.468 172 A N 2.522 125.304 122.820 -0.064 0.000 2.359 172 A HA 0.663 4.983 4.320 -0.000 0.000 0.303 172 A C -1.235 176.343 177.584 -0.011 0.000 1.066 172 A CA -0.653 51.351 52.037 -0.056 0.000 0.730 172 A CB 0.898 19.828 19.000 -0.116 0.000 1.211 172 A HN 0.449 nan 8.150 nan 0.000 0.439 173 L N 1.710 122.951 121.223 0.030 0.000 2.346 173 L HA 0.439 4.779 4.340 -0.000 0.000 0.274 173 L C -0.290 176.643 176.870 0.104 0.000 1.007 173 L CA -0.612 54.248 54.840 0.034 0.000 0.818 173 L CB 1.349 43.366 42.059 -0.071 0.000 1.284 173 L HN 0.692 nan 8.230 nan 0.000 0.424 174 Y N 0.834 121.143 120.300 0.014 0.000 2.511 174 Y HA -0.069 4.480 4.550 -0.000 0.000 0.332 174 Y C 1.049 176.904 175.900 -0.074 0.000 1.177 174 Y CA 0.157 58.160 58.100 -0.161 0.000 1.422 174 Y CB 0.384 38.539 38.460 -0.508 0.000 1.271 174 Y HN 0.564 nan 8.280 nan 0.000 0.550 175 Y N 4.061 123.849 120.300 -0.853 0.000 2.114 175 Y HA -0.130 4.420 4.550 -0.001 0.000 0.282 175 Y C 1.288 176.972 175.900 -0.360 0.000 1.165 175 Y CA 1.567 59.343 58.100 -0.539 0.000 1.148 175 Y CB -0.347 37.800 38.460 -0.522 0.000 0.972 175 Y HN 0.671 nan 8.280 nan 0.000 0.504 176 A N 1.269 123.953 122.820 -0.227 0.000 2.409 176 A HA 0.316 4.636 4.320 -0.000 0.000 0.267 176 A C -2.451 175.266 177.584 0.222 0.000 1.127 176 A CA -1.421 50.696 52.037 0.133 0.000 0.795 176 A CB -0.429 18.768 19.000 0.329 0.000 1.061 176 A HN 0.153 nan 8.150 nan 0.000 0.502 177 P HA 0.228 nan 4.420 nan 0.000 0.268 177 P C -0.584 176.975 177.300 0.432 0.000 1.205 177 P CA -0.007 63.247 63.100 0.256 0.000 0.771 177 P CB 0.687 32.509 31.700 0.202 0.000 0.858 178 V N 2.991 123.101 119.914 0.326 0.000 2.532 178 V HA 0.196 4.316 4.120 -0.000 0.000 0.295 178 V C 0.273 176.367 176.094 0.001 0.000 1.041 178 V CA -0.412 62.032 62.300 0.240 0.000 0.926 178 V CB 1.018 32.971 31.823 0.218 0.000 0.992 178 V HN 0.577 nan 8.190 nan 0.000 0.457 179 H N 3.000 121.799 119.070 -0.453 0.000 2.746 179 H HA 0.348 4.903 4.556 -0.000 0.000 0.269 179 H C 0.727 175.747 175.328 -0.512 0.000 1.248 179 H CA -0.643 54.762 56.048 -1.072 0.000 1.258 179 H CB 1.346 30.265 29.762 -1.406 0.000 1.441 179 H HN 0.602 nan 8.280 nan 0.000 0.508 180 V N 2.438 122.176 119.914 -0.293 0.000 3.235 180 V HA 0.145 4.264 4.120 -0.000 0.000 0.259 180 V C 0.037 176.249 176.094 0.198 0.000 1.133 180 V CA 0.253 62.527 62.300 -0.043 0.000 1.128 180 V CB -1.141 30.699 31.823 0.028 0.000 0.757 180 V HN 0.680 nan 8.190 nan 0.000 0.469 181 W N -2.577 118.678 121.300 -0.074 0.000 2.982 181 W HA 0.783 5.443 4.660 -0.001 0.000 0.344 181 W C -1.888 174.555 176.519 -0.128 0.000 1.215 181 W CA -0.780 56.495 57.345 -0.117 0.000 1.182 181 W CB 0.599 30.057 29.460 -0.004 0.000 1.437 181 W HN -0.207 nan 8.180 nan 0.000 0.570 182 D N 0.549 121.064 120.400 0.193 0.000 2.732 182 D HA 0.271 4.911 4.640 -0.000 0.000 0.229 182 D C 0.256 176.705 176.300 0.249 0.000 1.152 182 D CA -0.638 53.465 54.000 0.172 0.000 0.854 182 D CB 2.923 43.728 40.800 0.009 0.000 1.590 182 D HN 0.575 nan 8.370 nan 0.000 0.468 183 K N -0.298 120.241 120.400 0.231 0.000 2.211 183 K HA -0.064 4.256 4.320 -0.000 0.000 0.203 183 K C 1.345 178.002 176.600 0.095 0.000 1.050 183 K CA 0.711 57.090 56.287 0.154 0.000 0.945 183 K CB 0.088 32.669 32.500 0.136 0.000 0.732 183 K HN 0.287 nan 8.250 nan 0.000 0.451 184 S N 0.020 115.774 115.700 0.091 0.000 2.967 184 S HA 0.324 4.793 4.470 -0.000 0.000 0.254 184 S C -0.013 174.610 174.600 0.039 0.000 1.089 184 S CA -0.401 57.835 58.200 0.060 0.000 1.183 184 S CB -0.112 63.127 63.200 0.065 0.000 0.848 184 S HN 0.194 nan 8.310 nan 0.000 0.477 185 A N -0.195 122.649 122.820 0.039 0.000 2.539 185 A HA 0.755 5.074 4.320 -0.000 0.000 0.296 185 A C 0.446 178.039 177.584 0.015 0.000 1.073 185 A CA -0.702 51.347 52.037 0.019 0.000 0.700 185 A CB 1.163 20.169 19.000 0.009 0.000 1.296 185 A HN 0.260 nan 8.150 nan 0.000 0.405 186 V N 0.203 120.118 119.914 0.002 0.000 2.581 186 V HA 0.154 4.274 4.120 -0.000 0.000 0.240 186 V C 0.245 176.330 176.094 -0.015 0.000 1.054 186 V CA 1.265 63.560 62.300 -0.008 0.000 1.076 186 V CB 0.440 32.255 31.823 -0.013 0.000 0.748 186 V HN 0.704 nan 8.190 nan 0.000 0.474 187 V N -0.959 118.948 119.914 -0.011 0.000 2.971 187 V HA 0.908 5.028 4.120 -0.000 0.000 0.309 187 V C -0.700 175.405 176.094 0.019 0.000 1.130 187 V CA -0.486 61.806 62.300 -0.015 0.000 0.964 187 V CB 1.592 33.392 31.823 -0.038 0.000 1.029 187 V HN 0.235 nan 8.190 nan 0.000 0.427 188 A N 2.104 124.957 122.820 0.055 0.000 2.449 188 A HA 1.024 5.344 4.320 -0.000 0.000 0.302 188 A C -0.399 177.268 177.584 0.138 0.000 1.048 188 A CA -0.160 51.953 52.037 0.127 0.000 0.708 188 A CB 2.040 21.192 19.000 0.253 0.000 1.274 188 A HN 1.640 nan 8.150 nan 0.000 0.410 189 S N 0.315 116.100 115.700 0.141 0.000 2.556 189 S HA 0.891 5.361 4.470 -0.000 0.000 0.271 189 S C -0.782 173.925 174.600 0.179 0.000 1.135 189 S CA -0.634 57.623 58.200 0.096 0.000 0.858 189 S CB 1.209 64.374 63.200 -0.059 0.000 1.114 189 S HN 1.825 nan 8.310 nan 0.000 0.468 190 F N -0.910 119.087 119.950 0.079 0.000 2.626 190 F HA 0.894 5.420 4.527 -0.001 0.000 0.311 190 F C -1.517 174.238 175.800 -0.075 0.000 1.088 190 F CA -0.794 57.151 58.000 -0.092 0.000 0.949 190 F CB 1.558 40.565 39.000 0.012 0.000 1.322 190 F HN 0.512 nan 8.300 nan 0.000 0.461 191 D N 1.445 121.820 120.400 -0.042 0.000 2.970 191 D HA 0.563 5.203 4.640 -0.000 0.000 0.230 191 D C -1.465 174.850 176.300 0.025 0.000 1.276 191 D CA -0.282 53.688 54.000 -0.049 0.000 0.910 191 D CB 2.262 42.993 40.800 -0.116 0.000 1.590 191 D HN 0.978 nan 8.370 nan 0.000 0.551 192 A N 1.578 124.457 122.820 0.098 0.000 2.393 192 A HA 0.767 5.087 4.320 -0.000 0.000 0.306 192 A C -0.553 177.123 177.584 0.154 0.000 1.050 192 A CA -0.490 51.620 52.037 0.123 0.000 0.724 192 A CB 1.831 20.700 19.000 -0.220 0.000 1.248 192 A HN 0.317 nan 8.150 nan 0.000 0.424 193 T N 2.100 116.827 114.554 0.290 0.000 2.861 193 T HA 0.722 5.072 4.350 -0.000 0.000 0.287 193 T C -0.992 173.997 174.700 0.482 0.000 1.003 193 T CA -0.132 62.134 62.100 0.277 0.000 0.977 193 T CB 0.760 69.817 68.868 0.315 0.000 0.996 193 T HN 0.909 nan 8.240 nan 0.000 0.448 194 F N -0.313 119.754 119.950 0.195 0.000 2.601 194 F HA 0.794 5.321 4.527 -0.000 0.000 0.309 194 F C -0.219 175.703 175.800 0.204 0.000 1.089 194 F CA -1.141 57.021 58.000 0.269 0.000 0.940 194 F CB 1.080 40.217 39.000 0.228 0.000 1.273 194 F HN 0.527 nan 8.300 nan 0.000 0.450 195 T N 0.906 115.670 114.554 0.350 0.000 2.859 195 T HA 0.828 5.178 4.350 -0.000 0.000 0.281 195 T C -0.964 173.959 174.700 0.371 0.000 1.005 195 T CA -0.520 61.672 62.100 0.152 0.000 1.025 195 T CB 1.489 70.393 68.868 0.060 0.000 0.977 195 T HN 0.979 nan 8.240 nan 0.000 0.458 196 F N 0.937 120.997 119.950 0.184 0.000 2.643 196 F HA 0.843 5.370 4.527 -0.001 0.000 0.314 196 F C -1.901 174.013 175.800 0.190 0.000 1.096 196 F CA -1.906 56.232 58.000 0.229 0.000 0.953 196 F CB 1.557 40.744 39.000 0.311 0.000 1.345 196 F HN 0.629 nan 8.300 nan 0.000 0.468 197 L N 3.201 124.669 121.223 0.408 0.000 2.471 197 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 197 L C -1.665 175.409 176.870 0.339 0.000 0.985 197 L CA -0.429 54.591 54.840 0.300 0.000 0.868 197 L CB 1.072 43.239 42.059 0.180 0.000 1.203 197 L HN 0.673 nan 8.230 nan 0.000 0.429 198 I N 4.717 125.540 120.570 0.421 0.000 2.315 198 I HA 0.459 4.629 4.170 -0.000 0.000 0.291 198 I C -0.181 176.056 176.117 0.201 0.000 1.006 198 I CA -0.284 61.201 61.300 0.309 0.000 1.265 198 I CB 1.171 39.392 38.000 0.369 0.000 1.387 198 I HN 0.556 nan 8.210 nan 0.000 0.475 199 K N 4.008 124.490 120.400 0.136 0.000 2.498 199 K HA 0.689 5.008 4.320 -0.000 0.000 0.254 199 K C -1.404 175.237 176.600 0.068 0.000 0.933 199 K CA -0.431 55.911 56.287 0.091 0.000 0.806 199 K CB 2.089 34.638 32.500 0.082 0.000 1.301 199 K HN 0.527 nan 8.250 nan 0.000 0.432 200 S N 0.161 115.892 115.700 0.050 0.000 2.541 200 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 200 S C 0.376 174.995 174.600 0.031 0.000 1.133 200 S CA -0.528 57.697 58.200 0.042 0.000 0.876 200 S CB 1.657 64.884 63.200 0.045 0.000 1.105 200 S HN 0.755 nan 8.310 nan 0.000 0.470 201 T N -0.766 113.805 114.554 0.029 0.000 3.067 201 T HA 0.101 4.451 4.350 -0.000 0.000 0.261 201 T C 0.331 175.046 174.700 0.026 0.000 1.110 201 T CA 0.339 62.453 62.100 0.023 0.000 1.113 201 T CB -0.291 68.589 68.868 0.021 0.000 0.917 201 T HN 0.440 nan 8.240 nan 0.000 0.499 202 D N 1.410 121.832 120.400 0.037 0.000 2.369 202 D HA 0.218 4.858 4.640 -0.000 0.000 0.241 202 D C 1.138 177.458 176.300 0.033 0.000 1.271 202 D CA -0.123 53.906 54.000 0.048 0.000 0.942 202 D CB 1.073 41.922 40.800 0.082 0.000 1.129 202 D HN 0.170 nan 8.370 nan 0.000 0.476 203 S N -1.092 114.627 115.700 0.032 0.000 2.502 203 S HA -0.015 4.455 4.470 -0.000 0.000 0.228 203 S C 0.089 174.673 174.600 -0.027 0.000 1.061 203 S CA 0.082 58.284 58.200 0.004 0.000 0.935 203 S CB 0.173 63.378 63.200 0.008 0.000 0.809 203 S HN 0.340 nan 8.310 nan 0.000 0.510 204 D N 1.081 121.447 120.400 -0.056 0.000 2.177 204 D HA 0.477 5.117 4.640 -0.000 0.000 0.247 204 D C -0.219 176.017 176.300 -0.106 0.000 1.063 204 D CA -0.293 53.590 54.000 -0.196 0.000 0.867 204 D CB 1.113 41.535 40.800 -0.631 0.000 1.168 204 D HN 0.441 nan 8.370 nan 0.000 0.445 205 I N -0.870 119.665 120.570 -0.058 0.000 2.957 205 I HA 0.950 5.120 4.170 -0.000 0.000 0.310 205 I C -1.103 175.041 176.117 0.044 0.000 1.063 205 I CA -1.000 60.317 61.300 0.028 0.000 1.033 205 I CB 2.243 40.272 38.000 0.049 0.000 1.230 205 I HN 0.406 nan 8.210 nan 0.000 0.447 206 A N 2.632 125.485 122.820 0.055 0.000 2.601 206 A HA 0.456 4.776 4.320 -0.000 0.000 0.291 206 A C -0.824 176.789 177.584 0.048 0.000 1.075 206 A CA -0.515 51.547 52.037 0.042 0.000 0.671 206 A CB 1.657 20.583 19.000 -0.123 0.000 1.277 206 A HN 0.847 nan 8.150 nan 0.000 0.417 207 D N -0.390 120.040 120.400 0.049 0.000 2.454 207 D HA 0.410 5.049 4.640 -0.000 0.000 0.214 207 D C 0.741 177.094 176.300 0.089 0.000 1.088 207 D CA 1.485 55.536 54.000 0.085 0.000 0.855 207 D CB 1.305 42.140 40.800 0.059 0.000 1.025 207 D HN 1.330 nan 8.370 nan 0.000 0.502 208 G N 0.670 109.507 108.800 0.062 0.000 2.347 208 G HA2 0.070 4.029 3.960 -0.000 0.000 0.341 208 G HA3 0.070 4.029 3.960 -0.000 0.000 0.341 208 G C -1.580 173.315 174.900 -0.009 0.000 1.287 208 G CA -0.909 44.221 45.100 0.049 0.000 0.984 208 G HN 0.039 nan 8.290 nan 0.000 0.526 209 I N 0.431 120.971 120.570 -0.050 0.000 2.689 209 I HA 0.734 4.903 4.170 -0.000 0.000 0.299 209 I C 0.381 176.442 176.117 -0.093 0.000 1.059 209 I CA -0.933 60.301 61.300 -0.109 0.000 1.055 209 I CB 2.200 40.100 38.000 -0.166 0.000 1.243 209 I HN 1.098 nan 8.210 nan 0.000 0.425 210 A N 4.571 127.326 122.820 -0.108 0.000 2.414 210 A HA 0.679 4.998 4.320 -0.000 0.000 0.306 210 A C -1.305 176.257 177.584 -0.038 0.000 1.054 210 A CA -0.423 51.600 52.037 -0.023 0.000 0.724 210 A CB 1.246 20.241 19.000 -0.008 0.000 1.267 210 A HN 0.577 nan 8.150 nan 0.000 0.418 211 F N 3.068 122.980 119.950 -0.063 0.000 2.396 211 F HA 0.693 5.220 4.527 -0.000 0.000 0.343 211 F C -0.680 175.202 175.800 0.137 0.000 1.104 211 F CA -0.738 57.232 58.000 -0.050 0.000 1.161 211 F CB 0.598 39.672 39.000 0.122 0.000 1.146 211 F HN 0.569 nan 8.300 nan 0.000 0.522 212 F N 5.422 124.790 119.950 -0.970 0.000 2.613 212 F HA 0.742 5.269 4.527 -0.001 0.000 0.310 212 F C -2.056 173.292 175.800 -0.753 0.000 1.085 212 F CA -1.677 55.932 58.000 -0.652 0.000 0.945 212 F CB 1.070 39.836 39.000 -0.390 0.000 1.298 212 F HN 0.270 nan 8.300 nan 0.000 0.455 213 I N 3.139 123.485 120.570 -0.373 0.000 2.410 213 I HA 0.759 4.929 4.170 -0.000 0.000 0.286 213 I C -0.384 175.684 176.117 -0.081 0.000 1.009 213 I CA -0.809 60.282 61.300 -0.348 0.000 1.111 213 I CB 1.417 39.261 38.000 -0.260 0.000 1.262 213 I HN 0.996 nan 8.210 nan 0.000 0.443 214 A N 5.969 128.742 122.820 -0.077 0.000 2.485 214 A HA 0.612 4.931 4.320 -0.000 0.000 0.292 214 A C -0.515 177.062 177.584 -0.012 0.000 1.147 214 A CA -0.901 51.159 52.037 0.038 0.000 0.750 214 A CB 1.186 20.295 19.000 0.182 0.000 1.331 214 A HN 0.760 nan 8.150 nan 0.000 0.419 215 N N 0.111 118.814 118.700 0.005 0.000 2.344 215 N HA -0.049 4.691 4.740 -0.000 0.000 0.236 215 N C 1.072 176.570 175.510 -0.020 0.000 1.279 215 N CA 0.798 53.845 53.050 -0.005 0.000 0.882 215 N CB 0.258 38.745 38.487 -0.001 0.000 1.110 215 N HN 0.789 nan 8.380 nan 0.000 0.436 216 T N -2.596 111.944 114.554 -0.024 0.000 2.803 216 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 216 T C 0.903 175.560 174.700 -0.073 0.000 1.052 216 T CA 1.511 63.583 62.100 -0.047 0.000 1.136 216 T CB -0.397 68.440 68.868 -0.052 0.000 0.864 216 T HN 0.752 nan 8.240 nan 0.000 0.467 217 D N 0.914 121.276 120.400 -0.063 0.000 2.325 217 D HA 0.124 4.764 4.640 -0.000 0.000 0.225 217 D C 0.556 176.820 176.300 -0.060 0.000 1.096 217 D CA -0.178 53.778 54.000 -0.072 0.000 0.844 217 D CB -0.157 40.603 40.800 -0.067 0.000 0.925 217 D HN 0.386 nan 8.370 nan 0.000 0.513 218 S N 0.639 116.316 115.700 -0.039 0.000 2.549 218 S HA 0.263 4.732 4.470 -0.000 0.000 0.286 218 S C 0.109 174.687 174.600 -0.037 0.000 1.314 218 S CA -0.298 57.886 58.200 -0.028 0.000 1.062 218 S CB 0.343 63.559 63.200 0.028 0.000 0.865 218 S HN 0.423 nan 8.310 nan 0.000 0.498 219 S N 4.131 119.792 115.700 -0.065 0.000 2.618 219 S HA 0.558 5.028 4.470 -0.000 0.000 0.277 219 S C -0.497 174.042 174.600 -0.102 0.000 1.138 219 S CA -1.056 57.101 58.200 -0.070 0.000 0.844 219 S CB 0.500 63.664 63.200 -0.060 0.000 1.127 219 S HN 0.691 nan 8.310 nan 0.000 0.474 220 I N 2.499 123.010 120.570 -0.097 0.000 2.828 220 I HA 0.117 4.286 4.170 -0.000 0.000 0.292 220 I C -2.101 173.980 176.117 -0.061 0.000 1.206 220 I CA -0.923 60.309 61.300 -0.113 0.000 1.420 220 I CB -0.322 37.626 38.000 -0.086 0.000 1.368 220 I HN 0.452 nan 8.210 nan 0.000 0.556 221 P HA 0.060 nan 4.420 nan 0.000 0.272 221 P C -0.632 176.720 177.300 0.087 0.000 1.223 221 P CA -0.183 62.896 63.100 -0.035 0.000 0.784 221 P CB 0.331 31.996 31.700 -0.058 0.000 0.923 222 H N 1.105 120.148 119.070 -0.045 0.000 3.046 222 H HA 0.282 4.838 4.556 -0.000 0.000 0.303 222 H C 1.652 176.963 175.328 -0.028 0.000 1.002 222 H CA 1.317 57.344 56.048 -0.036 0.000 1.460 222 H CB -0.923 28.823 29.762 -0.027 0.000 1.493 222 H HN 0.755 nan 8.280 nan 0.000 0.559 223 G N 2.905 111.735 108.800 0.050 0.000 2.246 223 G HA2 -0.299 3.660 3.960 -0.000 0.000 0.273 223 G HA3 -0.299 3.660 3.960 -0.000 0.000 0.273 223 G C 0.778 175.689 174.900 0.018 0.000 1.055 223 G CA 0.632 45.741 45.100 0.016 0.000 0.851 223 G HN 0.742 nan 8.290 nan 0.000 0.500 224 S N -1.126 114.575 115.700 0.003 0.000 2.572 224 S HA 0.556 5.026 4.470 -0.000 0.000 0.228 224 S C 1.372 175.957 174.600 -0.025 0.000 0.963 224 S CA 0.568 58.763 58.200 -0.008 0.000 0.939 224 S CB 0.924 64.094 63.200 -0.051 0.000 0.804 224 S HN 1.471 nan 8.310 nan 0.000 0.480 225 G N 0.479 109.265 108.800 -0.025 0.000 2.616 225 G HA2 0.507 4.467 3.960 -0.000 0.000 0.268 225 G HA3 0.507 4.467 3.960 -0.000 0.000 0.268 225 G C 0.884 175.776 174.900 -0.014 0.000 1.213 225 G CA -0.062 45.019 45.100 -0.032 0.000 0.926 225 G HN 1.038 nan 8.290 nan 0.000 0.523 226 G N 0.710 109.500 108.800 -0.018 0.000 2.622 226 G HA2 -0.390 3.569 3.960 -0.000 0.000 0.307 226 G HA3 -0.390 3.569 3.960 -0.000 0.000 0.307 226 G C 1.542 176.460 174.900 0.029 0.000 1.226 226 G CA 1.603 46.701 45.100 -0.003 0.000 0.997 226 G HN 1.328 nan 8.290 nan 0.000 0.551 227 R N 0.782 121.318 120.500 0.059 0.000 2.200 227 R HA 0.103 4.442 4.340 -0.000 0.000 0.234 227 R C 2.392 178.745 176.300 0.088 0.000 1.127 227 R CA 1.863 58.022 56.100 0.098 0.000 0.989 227 R CB -0.458 29.913 30.300 0.119 0.000 0.869 227 R HN 0.506 nan 8.270 nan 0.000 0.459 228 L N 1.101 122.367 121.223 0.071 0.000 2.599 228 L HA 0.151 4.491 4.340 -0.000 0.000 0.230 228 L C 0.780 177.686 176.870 0.059 0.000 1.141 228 L CA 0.145 55.046 54.840 0.103 0.000 0.877 228 L CB -0.321 41.799 42.059 0.101 0.000 1.009 228 L HN 0.235 nan 8.230 nan 0.000 0.447 229 L N 0.284 121.510 121.223 0.006 0.000 4.429 229 L HA -0.289 4.051 4.340 -0.000 0.000 0.422 229 L C 1.144 177.918 176.870 -0.160 0.000 1.149 229 L CA 0.402 55.208 54.840 -0.057 0.000 0.972 229 L CB -2.294 39.745 42.059 -0.033 0.000 2.059 229 L HN 0.568 nan 8.230 nan 0.000 0.870 230 G N -0.826 107.882 108.800 -0.152 0.000 2.179 230 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.257 230 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.257 230 G C 0.529 175.202 174.900 -0.377 0.000 1.010 230 G CA 0.616 45.585 45.100 -0.219 0.000 0.736 230 G HN 0.445 nan 8.290 nan 0.000 0.513 231 L N -2.499 118.469 121.223 -0.425 0.000 2.547 231 L HA 0.513 4.853 4.340 -0.000 0.000 0.218 231 L C 0.639 176.999 176.870 -0.851 0.000 1.048 231 L CA 0.086 54.450 54.840 -0.793 0.000 0.859 231 L CB 0.229 41.670 42.059 -1.031 0.000 1.128 231 L HN 0.118 nan 8.230 nan 0.000 0.483 232 F N 0.012 119.889 119.950 -0.122 0.000 2.546 232 F HA 0.419 4.946 4.527 -0.001 0.000 0.320 232 F C -1.659 174.108 175.800 -0.056 0.000 1.076 232 F CA -2.186 55.767 58.000 -0.079 0.000 0.928 232 F CB 0.779 39.745 39.000 -0.057 0.000 1.189 232 F HN -0.310 nan 8.300 nan 0.000 0.465 233 P HA -0.033 nan 4.420 nan 0.000 0.222 233 P C -0.622 176.724 177.300 0.077 0.000 1.153 233 P CA 1.246 64.392 63.100 0.077 0.000 0.798 233 P CB 0.162 31.892 31.700 0.050 0.000 0.796 234 D N -2.185 118.268 120.400 0.089 0.000 2.812 234 D HA 0.465 5.105 4.640 -0.000 0.000 0.318 234 D C -0.388 175.924 176.300 0.020 0.000 1.234 234 D CA -0.938 53.090 54.000 0.045 0.000 0.989 234 D CB -0.093 40.721 40.800 0.023 0.000 1.442 234 D HN -0.168 nan 8.370 nan 0.000 0.537 235 A N -0.338 122.474 122.820 -0.013 0.000 2.507 235 A HA 0.297 4.616 4.320 -0.000 0.000 0.270 235 A C 0.142 177.671 177.584 -0.091 0.000 1.318 235 A CA -0.367 51.639 52.037 -0.052 0.000 0.924 235 A CB -1.266 17.719 19.000 -0.025 0.000 1.061 235 A HN 0.395 nan 8.150 nan 0.000 0.516 236 N N 0.000 118.643 118.700 -0.095 0.000 1.763 236 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 236 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 236 N CB 0.000 38.450 38.487 -0.063 0.000 1.341 236 N HN 0.000 nan 8.380 nan 0.000 0.667