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 1vam_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADTIVAVELD TYPNTDIGDP SYPHIGIDIK SVRSKKTAKW NMQNGKVGTA DATA SEQUENCE HIIYNSVDKR LSAVVSYPNA DSATVSYDVD LDNVLPEWVR VGLSASTGLY DATA SEQUENCE KETNTILSWS FTSKLKSNST HETNALHFMF NQFSKDQKDL ILQGDATTGT DATA SEQUENCE DGNLELTRVS SNGSPQGSSV GRALFYAPVH IWESSAVVAS FEATFTFLIK DATA SEQUENCE SPDSHPADGI AFFISNIDSS IPSGSTGRLL GLFPDAN 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 0.000 177.594 177.584 0.017 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.014 19.000 0.023 0.000 0.831 2 D N 0.986 121.389 120.400 0.005 0.000 2.357 2 D HA 0.482 5.129 4.640 0.011 0.000 0.242 2 D C -0.210 176.110 176.300 0.033 0.000 1.153 2 D CA 0.641 54.644 54.000 0.005 0.000 0.918 2 D CB 0.815 41.593 40.800 -0.036 0.000 1.181 2 D HN 0.385 nan 8.370 nan 0.000 0.435 3 T N 1.610 116.193 114.554 0.047 0.000 2.795 3 T HA 0.460 4.816 4.350 0.011 0.000 0.282 3 T C 0.017 174.760 174.700 0.072 0.000 0.980 3 T CA -0.519 61.627 62.100 0.077 0.000 1.012 3 T CB 0.655 69.576 68.868 0.089 0.000 0.936 3 T HN 0.119 nan 8.240 nan 0.000 0.457 4 I N 3.670 124.301 120.570 0.102 0.000 2.533 4 I HA 0.444 4.621 4.170 0.011 0.000 0.290 4 I C -0.701 175.506 176.117 0.149 0.000 1.056 4 I CA -0.779 60.568 61.300 0.078 0.000 1.057 4 I CB 2.143 40.085 38.000 -0.097 0.000 1.240 4 I HN 0.319 nan 8.210 nan 0.000 0.423 5 V N 5.181 125.165 119.914 0.117 0.000 2.487 5 V HA 0.883 5.010 4.120 0.011 0.000 0.298 5 V C -0.021 176.149 176.094 0.127 0.000 1.028 5 V CA -0.379 62.004 62.300 0.137 0.000 0.860 5 V CB 1.764 33.656 31.823 0.116 0.000 0.991 5 V HN 0.913 nan 8.190 nan 0.000 0.427 6 A N 4.179 127.100 122.820 0.170 0.000 2.594 6 A HA 0.930 5.257 4.320 0.011 0.000 0.291 6 A C -1.549 176.162 177.584 0.211 0.000 1.105 6 A CA -0.597 51.540 52.037 0.167 0.000 0.694 6 A CB 2.241 21.307 19.000 0.110 0.000 1.291 6 A HN 0.617 nan 8.150 nan 0.000 0.410 7 V N 1.874 121.941 119.914 0.254 0.000 2.407 7 V HA 0.449 4.576 4.120 0.011 0.000 0.291 7 V C -0.423 175.765 176.094 0.157 0.000 1.018 7 V CA -0.374 62.060 62.300 0.222 0.000 0.842 7 V CB 1.289 33.287 31.823 0.291 0.000 0.996 7 V HN 0.983 nan 8.190 nan 0.000 0.426 8 E N 5.203 125.455 120.200 0.087 0.000 2.166 8 E HA 0.653 5.009 4.350 0.011 0.000 0.275 8 E C -1.325 175.227 176.600 -0.079 0.000 0.941 8 E CA -0.937 55.479 56.400 0.026 0.000 0.784 8 E CB 1.954 31.687 29.700 0.056 0.000 1.115 8 E HN 0.383 nan 8.360 nan 0.000 0.399 9 L N 3.366 124.501 121.223 -0.147 0.000 2.407 9 L HA 0.213 4.559 4.340 0.011 0.000 0.261 9 L C -0.441 176.407 176.870 -0.037 0.000 1.108 9 L CA -0.244 54.390 54.840 -0.344 0.000 0.995 9 L CB 0.380 42.089 42.059 -0.584 0.000 1.349 9 L HN 0.623 nan 8.230 nan 0.000 0.423 10 D N 0.496 120.854 120.400 -0.070 0.000 2.339 10 D HA 0.092 4.738 4.640 0.011 0.000 0.256 10 D C 1.229 177.595 176.300 0.109 0.000 1.214 10 D CA 0.148 54.100 54.000 -0.081 0.000 0.877 10 D CB 1.320 41.833 40.800 -0.478 0.000 1.111 10 D HN 0.557 nan 8.370 nan 0.000 0.478 11 T N 1.162 115.837 114.554 0.201 0.000 3.037 11 T HA 0.021 4.378 4.350 0.011 0.000 0.252 11 T C 0.641 175.436 174.700 0.158 0.000 1.073 11 T CA 0.092 62.297 62.100 0.176 0.000 1.091 11 T CB -0.071 68.895 68.868 0.164 0.000 0.935 11 T HN 0.349 nan 8.240 nan 0.000 0.488 12 Y N 3.977 124.324 120.300 0.079 0.000 2.328 12 Y HA 0.457 5.014 4.550 0.011 0.000 0.333 12 Y C -2.793 173.178 175.900 0.119 0.000 0.958 12 Y CA -3.053 55.098 58.100 0.086 0.000 1.167 12 Y CB 1.988 40.505 38.460 0.096 0.000 1.151 12 Y HN -0.050 nan 8.280 nan 0.000 0.470 13 P HA 0.141 nan 4.420 nan 0.000 0.277 13 P C -1.362 175.824 177.300 -0.190 0.000 1.354 13 P CA -0.118 62.875 63.100 -0.178 0.000 0.891 13 P CB 0.188 31.765 31.700 -0.205 0.000 1.058 14 N N 1.752 120.483 118.700 0.051 0.000 2.868 14 N HA 0.056 4.802 4.740 0.011 0.000 0.252 14 N C 1.475 177.003 175.510 0.029 0.000 1.130 14 N CA -0.182 52.938 53.050 0.117 0.000 1.026 14 N CB 0.121 38.721 38.487 0.189 0.000 1.335 14 N HN 0.317 nan 8.380 nan 0.000 0.516 15 T N -2.138 112.402 114.554 -0.022 0.000 2.849 15 T HA -0.257 4.099 4.350 0.011 0.000 0.270 15 T C 1.349 176.033 174.700 -0.027 0.000 1.066 15 T CA 1.280 63.350 62.100 -0.050 0.000 1.130 15 T CB -0.151 68.678 68.868 -0.064 0.000 0.864 15 T HN 0.516 nan 8.240 nan 0.000 0.481 16 D N 2.800 123.200 120.400 0.000 0.000 2.178 16 D HA -0.136 4.511 4.640 0.011 0.000 0.201 16 D C 1.825 178.121 176.300 -0.008 0.000 0.980 16 D CA 1.111 55.111 54.000 0.000 0.000 0.842 16 D CB -0.443 40.366 40.800 0.015 0.000 0.948 16 D HN 0.716 nan 8.370 nan 0.000 0.472 17 I N -2.957 117.612 120.570 -0.003 0.000 3.864 17 I HA 0.468 4.645 4.170 0.011 0.000 0.326 17 I C 0.595 176.692 176.117 -0.033 0.000 1.444 17 I CA -0.186 61.105 61.300 -0.015 0.000 1.195 17 I CB 0.007 38.005 38.000 -0.003 0.000 1.124 17 I HN 0.013 nan 8.210 nan 0.000 0.407 18 G N 1.484 110.256 108.800 -0.046 0.000 2.587 18 G HA2 -0.203 3.764 3.960 0.011 0.000 0.274 18 G HA3 -0.203 3.764 3.960 0.011 0.000 0.274 18 G C -0.940 173.900 174.900 -0.100 0.000 1.046 18 G CA -0.193 44.864 45.100 -0.072 0.000 1.308 18 G HN 0.557 nan 8.290 nan 0.000 0.529 19 D N 0.735 121.054 120.400 -0.135 0.000 2.732 19 D HA 0.625 5.271 4.640 0.011 0.000 0.229 19 D C -2.079 174.014 176.300 -0.345 0.000 1.152 19 D CA -1.155 52.710 54.000 -0.225 0.000 0.854 19 D CB 2.249 43.002 40.800 -0.079 0.000 1.590 19 D HN 0.156 nan 8.370 nan 0.000 0.468 20 P HA 0.190 nan 4.420 nan 0.000 0.274 20 P C -0.190 176.709 177.300 -0.668 0.000 1.260 20 P CA -0.269 62.385 63.100 -0.744 0.000 0.793 20 P CB 0.525 31.518 31.700 -1.178 0.000 1.048 21 S N -0.088 115.197 115.700 -0.692 0.000 2.667 21 S HA 0.262 4.738 4.470 0.011 0.000 0.251 21 S C -0.612 173.884 174.600 -0.172 0.000 1.075 21 S CA -0.161 57.846 58.200 -0.321 0.000 1.130 21 S CB -1.260 61.866 63.200 -0.124 0.000 0.795 21 S HN 0.418 nan 8.310 nan 0.000 0.462 22 Y N -3.370 116.948 120.300 0.031 0.000 2.702 22 Y HA 0.562 5.119 4.550 0.011 0.000 0.336 22 Y C -3.680 172.339 175.900 0.197 0.000 1.203 22 Y CA -3.294 54.844 58.100 0.062 0.000 1.072 22 Y CB -0.304 38.190 38.460 0.057 0.000 1.327 22 Y HN -0.208 nan 8.280 nan 0.000 0.456 23 P HA 0.178 nan 4.420 nan 0.000 0.266 23 P C -0.741 176.941 177.300 0.637 0.000 1.195 23 P CA 0.800 64.109 63.100 0.348 0.000 0.768 23 P CB 0.258 31.993 31.700 0.059 0.000 0.838 24 H N 1.533 120.925 119.070 0.537 0.000 2.966 24 H HA 0.645 5.207 4.556 0.011 0.000 0.330 24 H C -0.771 174.743 175.328 0.311 0.000 1.292 24 H CA -1.157 55.177 56.048 0.477 0.000 1.127 24 H CB 0.918 30.873 29.762 0.322 0.000 1.863 24 H HN 0.283 nan 8.280 nan 0.000 0.543 25 I N -1.170 119.531 120.570 0.219 0.000 2.646 25 I HA 0.875 5.052 4.170 0.011 0.000 0.299 25 I C -0.357 175.844 176.117 0.139 0.000 1.036 25 I CA -0.935 60.361 61.300 -0.006 0.000 1.074 25 I CB 2.343 40.242 38.000 -0.169 0.000 1.258 25 I HN 0.811 nan 8.210 nan 0.000 0.430 26 G N 5.192 114.055 108.800 0.104 0.000 2.692 26 G HA2 0.578 4.545 3.960 0.011 0.000 0.291 26 G HA3 0.578 4.545 3.960 0.011 0.000 0.291 26 G C -1.316 173.632 174.900 0.081 0.000 1.423 26 G CA -0.698 44.473 45.100 0.118 0.000 0.843 26 G HN 0.471 nan 8.290 nan 0.000 0.486 27 I N 1.851 122.444 120.570 0.037 0.000 2.297 27 I HA 0.272 4.448 4.170 0.011 0.000 0.291 27 I C -0.911 175.188 176.117 -0.031 0.000 1.033 27 I CA -0.658 60.658 61.300 0.026 0.000 1.253 27 I CB 1.195 39.190 38.000 -0.008 0.000 1.396 27 I HN 0.260 nan 8.210 nan 0.000 0.476 28 D N 7.381 127.818 120.400 0.062 0.000 2.373 28 D HA 0.352 4.998 4.640 0.011 0.000 0.227 28 D C 0.049 176.412 176.300 0.104 0.000 1.091 28 D CA -0.201 53.844 54.000 0.074 0.000 0.840 28 D CB 2.023 42.967 40.800 0.240 0.000 1.060 28 D HN 0.166 nan 8.370 nan 0.000 0.502 29 I N 2.769 123.347 120.570 0.013 0.000 2.347 29 I HA 0.106 4.283 4.170 0.011 0.000 0.283 29 I C 1.015 177.163 176.117 0.052 0.000 1.058 29 I CA -0.327 61.012 61.300 0.065 0.000 1.202 29 I CB 0.535 38.572 38.000 0.061 0.000 1.386 29 I HN 0.431 nan 8.210 nan 0.000 0.475 30 K N 1.593 122.080 120.400 0.147 0.000 3.363 30 K HA -0.212 4.114 4.320 0.011 0.000 0.313 30 K C 0.351 176.912 176.600 -0.065 0.000 1.259 30 K CA 1.183 57.557 56.287 0.145 0.000 0.942 30 K CB -0.702 31.850 32.500 0.086 0.000 1.229 30 K HN 0.631 nan 8.250 nan 0.000 0.440 31 S N -1.046 114.423 115.700 -0.384 0.000 2.570 31 S HA 0.382 4.859 4.470 0.011 0.000 0.270 31 S C 0.140 173.992 174.600 -1.246 0.000 1.149 31 S CA -0.388 57.344 58.200 -0.780 0.000 0.837 31 S CB 2.354 65.337 63.200 -0.361 0.000 1.124 31 S HN 0.029 nan 8.310 nan 0.000 0.465 32 V N 2.858 122.028 119.914 -1.241 0.000 3.306 32 V HA 0.280 4.406 4.120 0.011 0.000 0.264 32 V C 0.661 176.595 176.094 -0.267 0.000 1.149 32 V CA 0.889 62.769 62.300 -0.700 0.000 1.143 32 V CB -0.522 31.120 31.823 -0.301 0.000 0.767 32 V HN 0.674 nan 8.190 nan 0.000 0.476 33 R N 1.339 121.679 120.500 -0.267 0.000 2.220 33 R HA 0.315 4.662 4.340 0.011 0.000 0.340 33 R C 0.364 176.582 176.300 -0.136 0.000 1.076 33 R CA -0.067 55.944 56.100 -0.148 0.000 0.920 33 R CB 0.790 31.010 30.300 -0.134 0.000 1.062 33 R HN 0.287 nan 8.270 nan 0.000 0.469 34 S N 2.852 118.502 115.700 -0.084 0.000 2.558 34 S HA -0.016 4.461 4.470 0.011 0.000 0.293 34 S C 1.190 175.706 174.600 -0.140 0.000 1.292 34 S CA -0.085 58.064 58.200 -0.085 0.000 1.063 34 S CB 0.656 63.848 63.200 -0.013 0.000 0.831 34 S HN 0.460 nan 8.310 nan 0.000 0.499 35 K N 1.190 121.441 120.400 -0.248 0.000 2.418 35 K HA 0.137 4.463 4.320 0.011 0.000 0.195 35 K C 0.299 176.742 176.600 -0.260 0.000 1.035 35 K CA 0.538 56.614 56.287 -0.352 0.000 1.003 35 K CB -0.013 31.988 32.500 -0.832 0.000 0.793 35 K HN 0.465 nan 8.250 nan 0.000 0.494 36 K N 0.502 120.796 120.400 -0.177 0.000 2.580 36 K HA 0.123 4.450 4.320 0.011 0.000 0.258 36 K C -1.244 175.367 176.600 0.017 0.000 0.936 36 K CA -0.221 56.047 56.287 -0.033 0.000 0.852 36 K CB 1.132 33.660 32.500 0.047 0.000 1.329 36 K HN 0.031 nan 8.250 nan 0.000 0.430 37 T N 0.007 114.594 114.554 0.055 0.000 2.831 37 T HA 0.965 5.322 4.350 0.011 0.000 0.287 37 T C -0.982 173.804 174.700 0.142 0.000 1.070 37 T CA -0.615 61.552 62.100 0.111 0.000 1.010 37 T CB 1.740 70.667 68.868 0.099 0.000 1.264 37 T HN 0.868 nan 8.240 nan 0.000 0.532 38 A N 0.656 123.601 122.820 0.209 0.000 2.517 38 A HA 0.695 5.022 4.320 0.011 0.000 0.297 38 A C -0.608 177.165 177.584 0.314 0.000 1.050 38 A CA -0.968 51.193 52.037 0.206 0.000 0.694 38 A CB 1.423 20.507 19.000 0.140 0.000 1.277 38 A HN 1.038 nan 8.150 nan 0.000 0.400 39 K N 0.896 121.449 120.400 0.256 0.000 2.448 39 K HA 0.207 4.533 4.320 0.011 0.000 0.278 39 K C -1.057 175.718 176.600 0.292 0.000 1.009 39 K CA 0.196 56.594 56.287 0.186 0.000 0.995 39 K CB 0.431 32.713 32.500 -0.364 0.000 0.917 39 K HN 0.654 nan 8.250 nan 0.000 0.481 40 W N 5.729 127.113 121.300 0.140 0.000 2.499 40 W HA 0.301 4.968 4.660 0.012 0.000 0.320 40 W C -1.062 175.535 176.519 0.130 0.000 1.010 40 W CA -1.191 56.238 57.345 0.140 0.000 1.267 40 W CB 0.665 30.227 29.460 0.170 0.000 1.316 40 W HN 0.507 nan 8.180 nan 0.000 0.431 41 N N 7.015 125.807 118.700 0.152 0.000 2.971 41 N HA -0.015 4.732 4.740 0.011 0.000 0.294 41 N C 0.416 175.802 175.510 -0.206 0.000 1.210 41 N CA 0.106 53.136 53.050 -0.033 0.000 1.157 41 N CB 0.204 38.719 38.487 0.047 0.000 1.450 41 N HN 0.432 nan 8.380 nan 0.000 0.527 42 M N 1.360 120.571 119.600 -0.649 0.000 2.269 42 M HA -0.029 4.458 4.480 0.011 0.000 0.350 42 M C -0.220 175.828 176.300 -0.420 0.000 1.429 42 M CA 0.631 55.410 55.300 -0.867 0.000 1.063 42 M CB 0.205 32.028 32.600 -1.294 0.000 1.841 42 M HN 0.267 nan 8.290 nan 0.000 0.455 43 Q N 4.141 123.672 119.800 -0.448 0.000 2.290 43 Q HA 0.268 4.615 4.340 0.011 0.000 0.259 43 Q C -0.424 175.378 176.000 -0.330 0.000 0.941 43 Q CA -0.498 54.991 55.803 -0.523 0.000 0.912 43 Q CB 1.344 29.526 28.738 -0.927 0.000 1.244 43 Q HN 0.632 nan 8.270 nan 0.000 0.441 44 N N 0.800 119.372 118.700 -0.212 0.000 2.497 44 N HA 0.060 4.807 4.740 0.011 0.000 0.271 44 N C 0.678 176.131 175.510 -0.094 0.000 1.142 44 N CA 1.233 54.215 53.050 -0.112 0.000 0.965 44 N CB 0.860 39.290 38.487 -0.095 0.000 1.077 44 N HN 0.935 nan 8.380 nan 0.000 0.462 45 G N 2.198 110.979 108.800 -0.031 0.000 2.184 45 G HA2 -0.273 3.693 3.960 0.011 0.000 0.264 45 G HA3 -0.273 3.693 3.960 0.011 0.000 0.264 45 G C 0.031 174.915 174.900 -0.026 0.000 0.975 45 G CA 0.485 45.576 45.100 -0.015 0.000 0.642 45 G HN 0.539 nan 8.290 nan 0.000 0.536 46 K N 0.075 120.425 120.400 -0.084 0.000 2.118 46 K HA 0.664 4.991 4.320 0.011 0.000 0.267 46 K C 0.359 176.998 176.600 0.066 0.000 0.991 46 K CA -0.596 55.643 56.287 -0.080 0.000 0.916 46 K CB 1.863 34.169 32.500 -0.322 0.000 1.041 46 K HN 0.086 nan 8.250 nan 0.000 0.455 47 V N 2.747 122.708 119.914 0.080 0.000 2.455 47 V HA 0.428 4.555 4.120 0.011 0.000 0.273 47 V C 0.659 176.742 176.094 -0.018 0.000 1.045 47 V CA -0.218 62.089 62.300 0.011 0.000 0.976 47 V CB 0.894 32.725 31.823 0.013 0.000 0.993 47 V HN 0.829 nan 8.190 nan 0.000 0.475 48 G N 3.516 112.005 108.800 -0.518 0.000 2.537 48 G HA2 0.708 4.674 3.960 0.011 0.000 0.323 48 G HA3 0.708 4.674 3.960 0.011 0.000 0.323 48 G C -0.672 173.795 174.900 -0.721 0.000 1.207 48 G CA -0.462 44.099 45.100 -0.898 0.000 0.976 48 G HN 0.584 nan 8.290 nan 0.000 0.487 49 T N -0.241 114.090 114.554 -0.371 0.000 2.886 49 T HA 0.672 5.029 4.350 0.011 0.000 0.292 49 T C -0.336 174.293 174.700 -0.118 0.000 1.012 49 T CA -0.222 61.790 62.100 -0.146 0.000 0.982 49 T CB 1.799 70.606 68.868 -0.102 0.000 1.018 49 T HN 0.946 nan 8.240 nan 0.000 0.451 50 A N 2.293 124.948 122.820 -0.274 0.000 2.331 50 A HA 0.715 5.042 4.320 0.011 0.000 0.320 50 A C -1.161 176.232 177.584 -0.319 0.000 1.138 50 A CA -0.560 51.215 52.037 -0.436 0.000 0.790 50 A CB 0.625 19.047 19.000 -0.963 0.000 1.206 50 A HN 0.897 nan 8.150 nan 0.000 0.470 51 H N 1.491 120.411 119.070 -0.251 0.000 2.547 51 H HA 0.719 5.282 4.556 0.011 0.000 0.342 51 H C -1.258 173.999 175.328 -0.118 0.000 1.048 51 H CA -0.576 55.377 56.048 -0.157 0.000 1.204 51 H CB 0.863 30.563 29.762 -0.105 0.000 1.493 51 H HN 0.530 nan 8.280 nan 0.000 0.511 52 I N 6.902 127.154 120.570 -0.529 0.000 2.498 52 I HA 0.321 4.497 4.170 0.011 0.000 0.290 52 I C -0.630 175.221 176.117 -0.443 0.000 1.032 52 I CA -0.888 60.209 61.300 -0.337 0.000 1.073 52 I CB 1.733 39.629 38.000 -0.173 0.000 1.251 52 I HN 0.480 nan 8.210 nan 0.000 0.426 53 I N 3.425 123.799 120.570 -0.327 0.000 3.042 53 I HA 0.658 4.834 4.170 0.011 0.000 0.310 53 I C -1.952 173.961 176.117 -0.340 0.000 1.117 53 I CA -1.017 60.069 61.300 -0.358 0.000 1.003 53 I CB 2.230 40.078 38.000 -0.253 0.000 1.228 53 I HN 0.742 nan 8.210 nan 0.000 0.443 54 Y N 3.354 123.259 120.300 -0.658 0.000 2.465 54 Y HA 0.492 5.048 4.550 0.010 0.000 0.323 54 Y C -2.010 173.638 175.900 -0.421 0.000 1.191 54 Y CA -0.680 57.070 58.100 -0.583 0.000 1.082 54 Y CB 1.396 39.324 38.460 -0.888 0.000 1.334 54 Y HN 0.970 nan 8.280 nan 0.000 0.449 55 N N 0.850 118.949 118.700 -1.002 0.000 2.242 55 N HA 0.376 5.122 4.740 0.011 0.000 0.292 55 N C -0.563 174.438 175.510 -0.848 0.000 1.125 55 N CA -0.272 52.369 53.050 -0.681 0.000 0.783 55 N CB 1.999 40.267 38.487 -0.365 0.000 1.558 55 N HN 0.439 nan 8.380 nan 0.000 0.472 56 S N -0.068 115.373 115.700 -0.433 0.000 2.607 56 S HA -0.004 4.473 4.470 0.011 0.000 0.224 56 S C 1.101 175.592 174.600 -0.182 0.000 0.969 56 S CA 0.247 58.301 58.200 -0.243 0.000 0.927 56 S CB -0.460 62.721 63.200 -0.031 0.000 0.772 56 S HN 0.375 nan 8.310 nan 0.000 0.533 57 V N 3.437 123.232 119.914 -0.198 0.000 2.249 57 V HA -0.101 4.025 4.120 0.011 0.000 0.239 57 V C 2.522 178.532 176.094 -0.140 0.000 1.038 57 V CA 1.994 64.212 62.300 -0.137 0.000 1.005 57 V CB -0.814 30.936 31.823 -0.121 0.000 0.646 57 V HN 0.668 nan 8.190 nan 0.000 0.455 58 D N -0.320 119.978 120.400 -0.170 0.000 2.347 58 D HA -0.122 4.525 4.640 0.011 0.000 0.215 58 D C 0.803 177.014 176.300 -0.149 0.000 0.976 58 D CA 0.164 54.079 54.000 -0.141 0.000 0.884 58 D CB -0.579 40.144 40.800 -0.129 0.000 0.915 58 D HN 0.503 nan 8.370 nan 0.000 0.526 59 K N -0.074 120.194 120.400 -0.219 0.000 3.148 59 K HA -0.223 4.103 4.320 0.011 0.000 0.267 59 K C -0.699 175.870 176.600 -0.051 0.000 0.996 59 K CA 0.440 56.636 56.287 -0.151 0.000 0.737 59 K CB -1.375 31.094 32.500 -0.052 0.000 1.308 59 K HN 0.381 nan 8.250 nan 0.000 0.470 60 R N 0.610 121.039 120.500 -0.118 0.000 2.538 60 R HA 0.363 4.710 4.340 0.011 0.000 0.292 60 R C -1.036 175.343 176.300 0.132 0.000 1.008 60 R CA -1.112 55.001 56.100 0.021 0.000 0.896 60 R CB 1.381 31.660 30.300 -0.036 0.000 1.187 60 R HN 0.024 nan 8.270 nan 0.000 0.440 61 L N 2.126 123.523 121.223 0.291 0.000 2.276 61 L HA 0.446 4.793 4.340 0.011 0.000 0.286 61 L C -0.814 176.159 176.870 0.171 0.000 1.061 61 L CA 0.386 55.410 54.840 0.308 0.000 0.807 61 L CB 1.513 43.773 42.059 0.336 0.000 1.177 61 L HN 0.601 nan 8.230 nan 0.000 0.429 62 S N 3.540 119.293 115.700 0.088 0.000 2.568 62 S HA 0.981 5.457 4.470 0.011 0.000 0.293 62 S C -0.920 173.691 174.600 0.018 0.000 1.089 62 S CA -0.498 57.733 58.200 0.051 0.000 0.945 62 S CB 1.865 65.073 63.200 0.013 0.000 1.077 62 S HN 0.924 nan 8.310 nan 0.000 0.485 63 A N 1.243 124.073 122.820 0.016 0.000 2.488 63 A HA 0.783 5.110 4.320 0.011 0.000 0.298 63 A C -1.081 176.487 177.584 -0.027 0.000 1.044 63 A CA -0.787 51.238 52.037 -0.021 0.000 0.693 63 A CB 1.093 20.093 19.000 -0.001 0.000 1.272 63 A HN 0.910 nan 8.150 nan 0.000 0.402 64 V N 0.061 119.952 119.914 -0.040 0.000 2.769 64 V HA 0.869 4.996 4.120 0.011 0.000 0.312 64 V C -0.462 175.582 176.094 -0.084 0.000 1.061 64 V CA -0.871 61.409 62.300 -0.032 0.000 0.931 64 V CB 1.535 33.365 31.823 0.011 0.000 1.010 64 V HN 0.744 nan 8.190 nan 0.000 0.433 65 V N 2.796 122.650 119.914 -0.101 0.000 2.577 65 V HA 0.817 4.943 4.120 0.011 0.000 0.303 65 V C -0.188 175.856 176.094 -0.085 0.000 1.042 65 V CA -0.054 62.159 62.300 -0.146 0.000 0.872 65 V CB 2.020 33.651 31.823 -0.320 0.000 0.998 65 V HN 1.229 nan 8.190 nan 0.000 0.423 66 S N 3.876 119.489 115.700 -0.145 0.000 2.588 66 S HA 0.856 5.333 4.470 0.011 0.000 0.275 66 S C -1.651 172.775 174.600 -0.290 0.000 1.130 66 S CA -0.825 57.300 58.200 -0.125 0.000 0.855 66 S CB 1.942 65.119 63.200 -0.039 0.000 1.116 66 S HN 0.395 nan 8.310 nan 0.000 0.472 67 Y N 1.171 121.517 120.300 0.075 0.000 2.446 67 Y HA 0.618 5.175 4.550 0.011 0.000 0.345 67 Y C -2.302 173.609 175.900 0.018 0.000 0.984 67 Y CA -2.175 55.945 58.100 0.032 0.000 1.058 67 Y CB 1.482 39.970 38.460 0.046 0.000 1.220 67 Y HN 0.523 nan 8.280 nan 0.000 0.455 68 P HA 0.019 nan 4.420 nan 0.000 0.269 68 P C -0.742 176.607 177.300 0.082 0.000 1.209 68 P CA 0.272 63.422 63.100 0.085 0.000 0.776 68 P CB 0.590 32.325 31.700 0.060 0.000 0.876 69 N N -1.608 117.125 118.700 0.055 0.000 2.753 69 N HA -0.159 4.588 4.740 0.011 0.000 0.251 69 N C -0.001 175.540 175.510 0.053 0.000 1.097 69 N CA 0.838 53.914 53.050 0.043 0.000 0.786 69 N CB -1.497 37.008 38.487 0.031 0.000 1.137 69 N HN 0.738 nan 8.380 nan 0.000 0.566 70 A N -0.128 122.739 122.820 0.079 0.000 2.552 70 A HA 0.556 4.882 4.320 0.011 0.000 0.288 70 A C -1.010 176.633 177.584 0.099 0.000 1.193 70 A CA -0.739 51.352 52.037 0.091 0.000 0.713 70 A CB 0.994 20.067 19.000 0.122 0.000 1.305 70 A HN 0.177 nan 8.150 nan 0.000 0.424 71 D N 0.705 121.166 120.400 0.102 0.000 2.354 71 D HA 0.350 4.997 4.640 0.011 0.000 0.238 71 D C -0.270 176.104 176.300 0.122 0.000 1.250 71 D CA 0.379 54.437 54.000 0.097 0.000 0.911 71 D CB 0.435 41.287 40.800 0.087 0.000 1.163 71 D HN 0.271 nan 8.370 nan 0.000 0.456 72 S N -0.992 114.766 115.700 0.095 0.000 2.568 72 S HA 0.635 5.111 4.470 0.011 0.000 0.293 72 S C -0.709 173.947 174.600 0.092 0.000 1.089 72 S CA -0.931 57.321 58.200 0.087 0.000 0.945 72 S CB 1.947 65.174 63.200 0.044 0.000 1.077 72 S HN 0.711 nan 8.310 nan 0.000 0.485 73 A N 1.899 124.771 122.820 0.087 0.000 2.288 73 A HA 0.773 5.099 4.320 0.011 0.000 0.320 73 A C -0.231 177.368 177.584 0.026 0.000 1.217 73 A CA -0.524 51.559 52.037 0.078 0.000 0.840 73 A CB 0.556 19.617 19.000 0.103 0.000 1.179 73 A HN 0.619 nan 8.150 nan 0.000 0.504 74 T N 1.075 115.652 114.554 0.038 0.000 2.887 74 T HA 0.673 5.030 4.350 0.011 0.000 0.288 74 T C -1.037 173.689 174.700 0.044 0.000 1.021 74 T CA -0.491 61.627 62.100 0.029 0.000 1.000 74 T CB 1.643 70.530 68.868 0.032 0.000 1.034 74 T HN 0.860 nan 8.240 nan 0.000 0.467 75 V N 1.581 121.522 119.914 0.045 0.000 3.077 75 V HA 0.728 4.855 4.120 0.011 0.000 0.299 75 V C -1.447 174.698 176.094 0.084 0.000 1.276 75 V CA -0.425 61.917 62.300 0.069 0.000 0.993 75 V CB 2.640 34.508 31.823 0.076 0.000 1.076 75 V HN 1.006 nan 8.190 nan 0.000 0.434 76 S N 3.965 119.732 115.700 0.111 0.000 2.564 76 S HA 0.820 5.297 4.470 0.011 0.000 0.274 76 S C -1.965 172.771 174.600 0.226 0.000 1.124 76 S CA -0.532 57.749 58.200 0.135 0.000 0.869 76 S CB 2.018 65.267 63.200 0.082 0.000 1.105 76 S HN 0.839 nan 8.310 nan 0.000 0.472 77 Y N 1.411 121.752 120.300 0.069 0.000 2.479 77 Y HA 0.372 4.928 4.550 0.011 0.000 0.338 77 Y C -1.614 174.336 175.900 0.083 0.000 1.055 77 Y CA -0.863 57.279 58.100 0.071 0.000 1.023 77 Y CB 1.382 39.890 38.460 0.080 0.000 1.287 77 Y HN 0.686 nan 8.280 nan 0.000 0.447 78 D N 4.740 124.824 120.400 -0.527 0.000 2.316 78 D HA 0.430 5.077 4.640 0.011 0.000 0.245 78 D C -1.483 174.509 176.300 -0.513 0.000 1.171 78 D CA 0.406 54.182 54.000 -0.374 0.000 0.856 78 D CB 1.309 41.940 40.800 -0.282 0.000 1.090 78 D HN 0.470 nan 8.370 nan 0.000 0.476 79 V N 3.573 123.402 119.914 -0.143 0.000 2.969 79 V HA 0.204 4.331 4.120 0.011 0.000 0.304 79 V C -1.627 174.528 176.094 0.100 0.000 1.192 79 V CA -0.873 61.411 62.300 -0.026 0.000 0.962 79 V CB 2.407 34.311 31.823 0.135 0.000 1.045 79 V HN 0.425 nan 8.190 nan 0.000 0.428 80 D N 4.713 125.142 120.400 0.049 0.000 2.456 80 D HA 0.352 4.999 4.640 0.011 0.000 0.219 80 D C 1.224 177.528 176.300 0.006 0.000 1.126 80 D CA -0.061 53.963 54.000 0.040 0.000 0.890 80 D CB 1.069 41.848 40.800 -0.034 0.000 1.025 80 D HN 0.546 nan 8.370 nan 0.000 0.511 81 L N 2.379 123.625 121.223 0.038 0.000 2.127 81 L HA -0.166 4.180 4.340 0.011 0.000 0.211 81 L C 1.837 178.623 176.870 -0.139 0.000 1.089 81 L CA 1.071 55.893 54.840 -0.029 0.000 0.757 81 L CB -0.249 41.767 42.059 -0.071 0.000 0.899 81 L HN 0.519 nan 8.230 nan 0.000 0.434 82 D N -0.995 119.148 120.400 -0.428 0.000 2.310 82 D HA -0.174 4.473 4.640 0.011 0.000 0.212 82 D C 0.902 176.852 176.300 -0.584 0.000 0.965 82 D CA 0.749 54.073 54.000 -1.126 0.000 0.879 82 D CB -0.318 39.602 40.800 -1.467 0.000 0.921 82 D HN 0.362 nan 8.370 nan 0.000 0.510 83 N N 0.002 118.549 118.700 -0.255 0.000 2.235 83 N HA 0.083 4.830 4.740 0.011 0.000 0.209 83 N C 0.966 176.473 175.510 -0.005 0.000 1.122 83 N CA 0.024 53.009 53.050 -0.109 0.000 0.845 83 N CB 1.573 40.014 38.487 -0.076 0.000 1.004 83 N HN 0.177 nan 8.380 nan 0.000 0.499 84 V N -0.765 119.167 119.914 0.029 0.000 3.165 84 V HA 0.284 4.410 4.120 0.011 0.000 0.231 84 V C 0.501 176.680 176.094 0.143 0.000 1.365 84 V CA 0.286 62.638 62.300 0.087 0.000 1.286 84 V CB 0.814 32.688 31.823 0.085 0.000 1.081 84 V HN -0.030 nan 8.190 nan 0.000 0.477 85 L N 2.276 123.622 121.223 0.205 0.000 2.334 85 L HA 0.524 4.870 4.340 0.011 0.000 0.270 85 L C -2.350 174.774 176.870 0.425 0.000 1.018 85 L CA -1.832 53.168 54.840 0.267 0.000 0.811 85 L CB 1.622 43.830 42.059 0.248 0.000 1.271 85 L HN 0.086 nan 8.230 nan 0.000 0.443 86 P HA 0.026 nan 4.420 nan 0.000 0.274 86 P C 0.043 177.376 177.300 0.054 0.000 1.246 86 P CA -0.301 62.936 63.100 0.227 0.000 0.795 86 P CB 0.943 32.721 31.700 0.131 0.000 1.006 87 E N 0.596 120.574 120.200 -0.370 0.000 2.160 87 E HA -0.156 4.201 4.350 0.011 0.000 0.195 87 E C -0.378 175.890 176.600 -0.554 0.000 0.991 87 E CA 1.101 56.858 56.400 -1.072 0.000 0.810 87 E CB 0.008 29.119 29.700 -0.981 0.000 0.742 87 E HN 0.424 nan 8.360 nan 0.000 0.466 88 W N 0.318 121.451 121.300 -0.278 0.000 2.532 88 W HA 0.383 5.048 4.660 0.009 0.000 0.321 88 W C -0.342 176.124 176.519 -0.088 0.000 1.037 88 W CA -0.880 56.355 57.345 -0.183 0.000 1.220 88 W CB 1.498 30.824 29.460 -0.224 0.000 1.361 88 W HN -0.169 nan 8.180 nan 0.000 0.468 89 V N 0.461 120.487 119.914 0.186 0.000 3.087 89 V HA 0.714 4.841 4.120 0.011 0.000 0.311 89 V C -0.947 175.194 176.094 0.079 0.000 1.333 89 V CA -1.720 60.639 62.300 0.100 0.000 1.054 89 V CB 2.177 34.026 31.823 0.043 0.000 1.123 89 V HN 0.485 nan 8.190 nan 0.000 0.473 90 R N -0.068 120.429 120.500 -0.006 0.000 2.564 90 R HA 0.733 5.080 4.340 0.011 0.000 0.284 90 R C -1.239 174.933 176.300 -0.212 0.000 1.031 90 R CA -0.400 55.673 56.100 -0.046 0.000 0.904 90 R CB 2.311 32.591 30.300 -0.034 0.000 1.199 90 R HN 1.022 nan 8.270 nan 0.000 0.443 91 V N -0.176 119.586 119.914 -0.253 0.000 2.834 91 V HA 1.049 5.176 4.120 0.011 0.000 0.313 91 V C 0.184 176.002 176.094 -0.460 0.000 1.060 91 V CA -0.249 61.761 62.300 -0.484 0.000 0.989 91 V CB 1.620 33.176 31.823 -0.445 0.000 1.041 91 V HN 0.903 nan 8.190 nan 0.000 0.459 92 G N 1.259 109.518 108.800 -0.902 0.000 2.441 92 G HA2 0.515 4.482 3.960 0.011 0.000 0.294 92 G HA3 0.515 4.482 3.960 0.011 0.000 0.294 92 G C -1.930 172.445 174.900 -0.875 0.000 1.393 92 G CA -1.015 43.646 45.100 -0.732 0.000 0.796 92 G HN 0.862 nan 8.290 nan 0.000 0.494 93 L N 0.290 121.169 121.223 -0.573 0.000 2.330 93 L HA 0.844 5.191 4.340 0.011 0.000 0.271 93 L C 0.142 176.963 176.870 -0.081 0.000 1.013 93 L CA -0.940 53.632 54.840 -0.448 0.000 0.816 93 L CB 2.130 43.728 42.059 -0.769 0.000 1.287 93 L HN 0.614 nan 8.230 nan 0.000 0.435 94 S N 0.995 116.632 115.700 -0.105 0.000 2.541 94 S HA 0.916 5.392 4.470 0.011 0.000 0.271 94 S C -1.474 173.031 174.600 -0.158 0.000 1.133 94 S CA -0.216 57.907 58.200 -0.128 0.000 0.876 94 S CB 1.942 64.999 63.200 -0.238 0.000 1.105 94 S HN 0.818 nan 8.310 nan 0.000 0.470 95 A N 1.906 124.643 122.820 -0.138 0.000 2.606 95 A HA 0.942 5.269 4.320 0.011 0.000 0.293 95 A C -0.678 176.858 177.584 -0.080 0.000 1.082 95 A CA -0.241 51.737 52.037 -0.099 0.000 0.685 95 A CB 1.370 20.320 19.000 -0.084 0.000 1.284 95 A HN 1.857 nan 8.150 nan 0.000 0.408 96 S N -0.610 115.062 115.700 -0.046 0.000 2.588 96 S HA 0.898 5.374 4.470 0.011 0.000 0.269 96 S C -0.516 174.078 174.600 -0.010 0.000 1.157 96 S CA 0.141 58.319 58.200 -0.037 0.000 0.824 96 S CB 1.406 64.577 63.200 -0.047 0.000 1.126 96 S HN 2.108 nan 8.310 nan 0.000 0.464 97 T N -1.513 113.032 114.554 -0.016 0.000 2.887 97 T HA 0.945 5.301 4.350 0.011 0.000 0.292 97 T C 0.422 175.103 174.700 -0.033 0.000 1.087 97 T CA -0.263 61.833 62.100 -0.007 0.000 1.009 97 T CB 1.272 70.141 68.868 0.002 0.000 1.203 97 T HN 1.412 nan 8.240 nan 0.000 0.518 98 G N -0.183 108.587 108.800 -0.051 0.000 3.433 98 G HA2 0.401 4.367 3.960 0.011 0.000 0.173 98 G HA3 0.401 4.367 3.960 0.011 0.000 0.173 98 G C 0.246 175.066 174.900 -0.133 0.000 1.196 98 G CA -0.242 44.804 45.100 -0.091 0.000 1.062 98 G HN 0.682 nan 8.290 nan 0.000 0.699 99 L N -0.397 120.692 121.223 -0.223 0.000 2.291 99 L HA 0.366 4.713 4.340 0.011 0.000 0.214 99 L C -0.096 176.511 176.870 -0.439 0.000 1.120 99 L CA 1.200 55.833 54.840 -0.345 0.000 0.799 99 L CB -0.746 41.044 42.059 -0.448 0.000 0.925 99 L HN 0.284 nan 8.230 nan 0.000 0.446 100 Y N 0.824 121.018 120.300 -0.178 0.000 2.587 100 Y HA 0.503 5.060 4.550 0.011 0.000 0.337 100 Y C 0.368 176.229 175.900 -0.065 0.000 1.065 100 Y CA -1.326 56.701 58.100 -0.122 0.000 1.126 100 Y CB 1.232 39.581 38.460 -0.185 0.000 1.279 100 Y HN -0.037 nan 8.280 nan 0.000 0.489 101 K N 0.682 121.201 120.400 0.198 0.000 2.522 101 K HA 0.688 5.015 4.320 0.011 0.000 0.275 101 K C -1.621 175.042 176.600 0.105 0.000 1.006 101 K CA -0.837 55.516 56.287 0.110 0.000 0.890 101 K CB 3.211 35.752 32.500 0.069 0.000 1.475 101 K HN 0.812 nan 8.250 nan 0.000 0.441 102 E N -0.479 119.770 120.200 0.082 0.000 2.422 102 E HA 0.235 4.592 4.350 0.011 0.000 0.280 102 E C -1.345 175.300 176.600 0.073 0.000 1.091 102 E CA -0.890 55.559 56.400 0.082 0.000 0.849 102 E CB 1.231 30.990 29.700 0.098 0.000 1.353 102 E HN 0.652 nan 8.360 nan 0.000 0.449 103 T N -0.468 114.134 114.554 0.081 0.000 2.856 103 T HA 0.418 4.775 4.350 0.011 0.000 0.292 103 T C -0.243 174.517 174.700 0.100 0.000 0.980 103 T CA -0.740 61.406 62.100 0.076 0.000 1.091 103 T CB 0.168 69.082 68.868 0.077 0.000 0.936 103 T HN 0.486 nan 8.240 nan 0.000 0.503 104 N N 1.727 120.472 118.700 0.074 0.000 3.012 104 N HA 0.269 5.016 4.740 0.011 0.000 0.270 104 N C -0.896 174.656 175.510 0.070 0.000 1.469 104 N CA -0.558 52.540 53.050 0.081 0.000 0.928 104 N CB 0.874 39.376 38.487 0.024 0.000 1.219 104 N HN 0.581 nan 8.380 nan 0.000 0.492 105 T N 1.562 116.194 114.554 0.129 0.000 2.806 105 T HA 0.318 4.675 4.350 0.011 0.000 0.290 105 T C 0.203 175.010 174.700 0.179 0.000 0.966 105 T CA -0.256 61.915 62.100 0.118 0.000 1.060 105 T CB 1.103 70.049 68.868 0.129 0.000 0.927 105 T HN 0.125 nan 8.240 nan 0.000 0.485 106 I N 4.459 125.097 120.570 0.113 0.000 2.330 106 I HA 0.246 4.423 4.170 0.011 0.000 0.289 106 I C 0.986 177.285 176.117 0.304 0.000 1.001 106 I CA -0.532 60.885 61.300 0.195 0.000 1.193 106 I CB 1.236 39.244 38.000 0.013 0.000 1.345 106 I HN 0.657 nan 8.210 nan 0.000 0.461 107 L N 4.176 125.621 121.223 0.369 0.000 2.249 107 L HA 0.076 4.423 4.340 0.011 0.000 0.207 107 L C 0.823 177.965 176.870 0.452 0.000 1.090 107 L CA 0.541 55.597 54.840 0.360 0.000 0.802 107 L CB -0.161 42.046 42.059 0.246 0.000 0.947 107 L HN 0.776 nan 8.230 nan 0.000 0.453 108 S N -2.488 113.525 115.700 0.521 0.000 2.615 108 S HA 0.538 5.014 4.470 0.011 0.000 0.269 108 S C -2.176 172.867 174.600 0.739 0.000 1.161 108 S CA -0.750 57.758 58.200 0.514 0.000 0.817 108 S CB 2.323 65.718 63.200 0.324 0.000 1.131 108 S HN 0.154 nan 8.310 nan 0.000 0.467 109 W N 1.630 123.234 121.300 0.506 0.000 3.953 109 W HA 0.646 5.313 4.660 0.011 0.000 0.286 109 W C -1.644 175.195 176.519 0.535 0.000 1.256 109 W CA 0.080 57.775 57.345 0.583 0.000 1.244 109 W CB 1.227 31.107 29.460 0.699 0.000 1.262 109 W HN 1.439 nan 8.180 nan 0.000 0.522 110 S N 4.607 120.445 115.700 0.230 0.000 2.564 110 S HA 0.886 5.363 4.470 0.011 0.000 0.274 110 S C -1.677 172.704 174.600 -0.366 0.000 1.124 110 S CA -0.679 57.378 58.200 -0.239 0.000 0.869 110 S CB 2.676 65.813 63.200 -0.104 0.000 1.105 110 S HN 0.854 nan 8.310 nan 0.000 0.472 111 F N 0.550 119.837 119.950 -1.104 0.000 2.631 111 F HA 0.771 5.304 4.527 0.011 0.000 0.308 111 F C -1.372 174.044 175.800 -0.639 0.000 1.097 111 F CA -0.017 57.479 58.000 -0.840 0.000 0.952 111 F CB 2.113 40.407 39.000 -1.177 0.000 1.307 111 F HN 0.806 nan 8.300 nan 0.000 0.450 112 T N 2.584 116.418 114.554 -1.199 0.000 2.956 112 T HA 0.619 4.975 4.350 0.011 0.000 0.312 112 T C -1.403 172.727 174.700 -0.951 0.000 1.151 112 T CA -0.828 60.806 62.100 -0.777 0.000 1.024 112 T CB 1.581 70.281 68.868 -0.280 0.000 1.140 112 T HN 0.745 nan 8.240 nan 0.000 0.473 113 S N 2.021 117.412 115.700 -0.514 0.000 2.569 113 S HA 0.882 5.359 4.470 0.011 0.000 0.280 113 S C -1.701 172.850 174.600 -0.081 0.000 1.111 113 S CA -1.082 56.995 58.200 -0.205 0.000 0.887 113 S CB 2.030 65.231 63.200 0.002 0.000 1.095 113 S HN 0.452 nan 8.310 nan 0.000 0.476 114 K N 1.745 122.131 120.400 -0.023 0.000 2.513 114 K HA 0.471 4.798 4.320 0.011 0.000 0.251 114 K C -1.656 174.934 176.600 -0.018 0.000 0.939 114 K CA -0.361 55.907 56.287 -0.032 0.000 0.793 114 K CB 2.111 34.579 32.500 -0.053 0.000 1.241 114 K HN 0.725 nan 8.250 nan 0.000 0.431 115 L N 2.987 124.183 121.223 -0.045 0.000 2.325 115 L HA 0.456 4.803 4.340 0.011 0.000 0.281 115 L C -0.417 176.420 176.870 -0.055 0.000 1.004 115 L CA -0.706 54.093 54.840 -0.068 0.000 0.823 115 L CB 1.527 43.486 42.059 -0.167 0.000 1.236 115 L HN 0.369 nan 8.230 nan 0.000 0.415 116 K N 2.512 122.889 120.400 -0.038 0.000 2.507 116 K HA 0.332 4.659 4.320 0.011 0.000 0.253 116 K C -0.151 176.439 176.600 -0.017 0.000 0.969 116 K CA -0.371 55.898 56.287 -0.029 0.000 0.908 116 K CB 2.045 34.527 32.500 -0.029 0.000 1.127 116 K HN 0.630 nan 8.250 nan 0.000 0.437 117 S N 0.972 116.665 115.700 -0.012 0.000 2.655 117 S HA 0.037 4.513 4.470 0.011 0.000 0.265 117 S C 1.225 175.831 174.600 0.010 0.000 1.240 117 S CA -0.532 57.669 58.200 0.000 0.000 0.986 117 S CB 0.639 63.841 63.200 0.003 0.000 0.985 117 S HN 0.774 nan 8.310 nan 0.000 0.562 118 N N 0.429 119.138 118.700 0.015 0.000 2.289 118 N HA -0.126 4.621 4.740 0.011 0.000 0.184 118 N C -0.116 175.406 175.510 0.021 0.000 1.016 118 N CA 0.749 53.809 53.050 0.017 0.000 0.872 118 N CB -0.550 37.947 38.487 0.017 0.000 0.973 118 N HN 0.462 nan 8.380 nan 0.000 0.433 119 S N 1.450 117.164 115.700 0.024 0.000 2.457 119 S HA 0.001 4.478 4.470 0.011 0.000 0.294 119 S C 0.386 175.012 174.600 0.044 0.000 1.201 119 S CA -0.230 57.987 58.200 0.028 0.000 1.112 119 S CB 0.661 63.877 63.200 0.028 0.000 1.018 119 S HN 0.347 nan 8.310 nan 0.000 0.511 120 T N 3.077 117.660 114.554 0.048 0.000 2.923 120 T HA -0.113 4.244 4.350 0.011 0.000 0.304 120 T C 0.812 175.618 174.700 0.177 0.000 1.044 120 T CA 0.705 62.861 62.100 0.094 0.000 1.141 120 T CB -0.353 68.547 68.868 0.053 0.000 1.023 120 T HN 0.891 nan 8.240 nan 0.000 0.533 121 H N 0.915 119.980 119.070 -0.008 0.000 2.992 121 H HA -0.123 4.439 4.556 0.011 0.000 0.266 121 H C -0.159 175.165 175.328 -0.007 0.000 1.200 121 H CA 0.860 56.902 56.048 -0.009 0.000 1.135 121 H CB -0.810 28.948 29.762 -0.007 0.000 1.282 121 H HN 0.700 nan 8.280 nan 0.000 0.351 122 E N 1.148 121.393 120.200 0.075 0.000 2.145 122 E HA 0.381 4.737 4.350 0.011 0.000 0.270 122 E C -0.450 176.153 176.600 0.005 0.000 0.906 122 E CA -0.241 56.182 56.400 0.038 0.000 0.761 122 E CB 1.902 31.625 29.700 0.037 0.000 1.116 122 E HN 0.108 nan 8.360 nan 0.000 0.408 123 T N 2.730 117.280 114.554 -0.006 0.000 3.032 123 T HA 0.358 4.714 4.350 0.011 0.000 0.312 123 T C -0.817 173.874 174.700 -0.014 0.000 1.078 123 T CA -0.997 61.090 62.100 -0.023 0.000 1.028 123 T CB 1.099 69.941 68.868 -0.043 0.000 1.091 123 T HN 0.245 nan 8.240 nan 0.000 0.457 124 N N 1.297 119.985 118.700 -0.020 0.000 2.361 124 N HA 0.871 5.618 4.740 0.011 0.000 0.302 124 N C -0.959 174.546 175.510 -0.008 0.000 1.074 124 N CA -0.596 52.452 53.050 -0.003 0.000 0.850 124 N CB 1.988 40.470 38.487 -0.009 0.000 1.228 124 N HN 0.943 nan 8.380 nan 0.000 0.491 125 A N 0.737 123.567 122.820 0.016 0.000 2.604 125 A HA 0.712 5.039 4.320 0.011 0.000 0.295 125 A C -1.948 175.667 177.584 0.051 0.000 1.067 125 A CA -0.517 51.526 52.037 0.011 0.000 0.683 125 A CB 1.126 20.112 19.000 -0.023 0.000 1.281 125 A HN 0.528 nan 8.150 nan 0.000 0.407 126 L N 1.159 122.412 121.223 0.050 0.000 2.422 126 L HA 0.901 5.248 4.340 0.011 0.000 0.264 126 L C -0.993 175.896 176.870 0.031 0.000 0.984 126 L CA -0.080 54.819 54.840 0.098 0.000 0.819 126 L CB 2.158 44.333 42.059 0.194 0.000 1.330 126 L HN 1.054 nan 8.230 nan 0.000 0.410 127 H N 3.778 122.790 119.070 -0.097 0.000 3.087 127 H HA 0.645 5.207 4.556 0.011 0.000 0.348 127 H C -1.927 173.281 175.328 -0.200 0.000 1.092 127 H CA -0.611 55.291 56.048 -0.244 0.000 1.285 127 H CB 1.217 30.849 29.762 -0.216 0.000 1.875 127 H HN 0.533 nan 8.280 nan 0.000 0.512 128 F N 2.973 122.346 119.950 -0.961 0.000 2.603 128 F HA 0.712 5.246 4.527 0.011 0.000 0.317 128 F C -1.587 173.592 175.800 -1.034 0.000 1.066 128 F CA -1.447 55.990 58.000 -0.939 0.000 0.941 128 F CB 1.987 40.409 39.000 -0.963 0.000 1.291 128 F HN 0.579 nan 8.300 nan 0.000 0.472 129 M N 3.024 122.300 119.600 -0.541 0.000 2.284 129 M HA 0.543 5.030 4.480 0.011 0.000 0.281 129 M C -2.517 173.538 176.300 -0.408 0.000 1.083 129 M CA -0.285 54.800 55.300 -0.359 0.000 0.965 129 M CB 1.867 34.361 32.600 -0.177 0.000 1.717 129 M HN 0.697 nan 8.290 nan 0.000 0.479 130 F N 3.247 123.182 119.950 -0.024 0.000 2.477 130 F HA 0.415 4.949 4.527 0.011 0.000 0.335 130 F C 0.441 176.111 175.800 -0.217 0.000 1.130 130 F CA -0.472 57.394 58.000 -0.223 0.000 0.948 130 F CB 1.446 40.153 39.000 -0.488 0.000 1.154 130 F HN 0.596 nan 8.300 nan 0.000 0.439 131 N N 1.308 119.985 118.700 -0.039 0.000 2.184 131 N HA 0.110 4.857 4.740 0.011 0.000 0.206 131 N C -1.195 174.293 175.510 -0.036 0.000 1.151 131 N CA -0.131 52.920 53.050 0.001 0.000 0.878 131 N CB 0.507 39.010 38.487 0.026 0.000 1.014 131 N HN 0.700 nan 8.380 nan 0.000 0.512 132 Q N -0.783 118.919 119.800 -0.163 0.000 2.443 132 Q HA 0.292 4.639 4.340 0.011 0.000 0.258 132 Q C -1.727 174.164 176.000 -0.181 0.000 0.967 132 Q CA -0.708 55.047 55.803 -0.081 0.000 0.951 132 Q CB 0.255 29.006 28.738 0.020 0.000 1.459 132 Q HN -0.128 nan 8.270 nan 0.000 0.415 133 F N 1.487 121.511 119.950 0.123 0.000 2.421 133 F HA 0.644 5.177 4.527 0.011 0.000 0.337 133 F C 0.687 176.525 175.800 0.062 0.000 1.105 133 F CA -0.364 57.684 58.000 0.080 0.000 1.049 133 F CB 2.005 41.016 39.000 0.019 0.000 1.139 133 F HN 0.715 nan 8.300 nan 0.000 0.479 134 S N 1.923 117.755 115.700 0.220 0.000 2.713 134 S HA 0.378 4.855 4.470 0.011 0.000 0.283 134 S C 0.858 175.525 174.600 0.113 0.000 1.161 134 S CA -0.938 57.344 58.200 0.137 0.000 0.999 134 S CB 1.513 64.772 63.200 0.098 0.000 1.039 134 S HN 0.527 nan 8.310 nan 0.000 0.548 135 K N 0.190 120.635 120.400 0.075 0.000 2.442 135 K HA 0.047 4.373 4.320 0.011 0.000 0.198 135 K C -0.213 176.410 176.600 0.038 0.000 1.044 135 K CA 0.849 57.166 56.287 0.050 0.000 0.948 135 K CB -0.329 32.193 32.500 0.037 0.000 0.762 135 K HN 0.639 nan 8.250 nan 0.000 0.472 136 D N 1.311 121.737 120.400 0.043 0.000 2.441 136 D HA 0.050 4.696 4.640 0.011 0.000 0.287 136 D C -0.710 175.611 176.300 0.036 0.000 1.198 136 D CA -0.129 53.887 54.000 0.027 0.000 0.894 136 D CB 0.599 41.408 40.800 0.015 0.000 1.070 136 D HN -0.154 nan 8.370 nan 0.000 0.499 137 Q N 1.991 121.818 119.800 0.046 0.000 2.553 137 Q HA 0.099 4.446 4.340 0.011 0.000 0.221 137 Q C 1.021 177.026 176.000 0.009 0.000 1.219 137 Q CA -0.011 55.831 55.803 0.065 0.000 0.955 137 Q CB 0.855 29.648 28.738 0.090 0.000 1.399 137 Q HN 0.357 nan 8.270 nan 0.000 0.551 138 K N 0.534 120.917 120.400 -0.028 0.000 2.442 138 K HA -0.126 4.200 4.320 0.011 0.000 0.198 138 K C 0.413 176.872 176.600 -0.234 0.000 1.042 138 K CA 1.039 57.253 56.287 -0.122 0.000 0.958 138 K CB 0.362 32.780 32.500 -0.137 0.000 0.766 138 K HN 0.370 nan 8.250 nan 0.000 0.474 139 D N 0.026 120.348 120.400 -0.129 0.000 2.368 139 D HA 0.048 4.695 4.640 0.011 0.000 0.218 139 D C 0.119 176.366 176.300 -0.088 0.000 1.112 139 D CA -0.012 53.869 54.000 -0.199 0.000 0.834 139 D CB 0.050 40.777 40.800 -0.121 0.000 0.953 139 D HN 0.010 nan 8.370 nan 0.000 0.505 140 L N 0.585 121.813 121.223 0.008 0.000 2.365 140 L HA 0.466 4.813 4.340 0.011 0.000 0.273 140 L C -0.327 176.588 176.870 0.074 0.000 1.000 140 L CA -1.038 53.829 54.840 0.045 0.000 0.819 140 L CB 2.690 44.748 42.059 -0.000 0.000 1.284 140 L HN -0.154 nan 8.230 nan 0.000 0.418 141 I N 4.286 124.898 120.570 0.071 0.000 2.301 141 I HA 0.265 4.441 4.170 0.011 0.000 0.292 141 I C -0.371 175.750 176.117 0.007 0.000 1.046 141 I CA -0.277 61.049 61.300 0.044 0.000 1.282 141 I CB 0.965 38.962 38.000 -0.005 0.000 1.409 141 I HN 0.346 nan 8.210 nan 0.000 0.484 142 L N 7.448 128.667 121.223 -0.007 0.000 2.325 142 L HA 0.479 4.825 4.340 0.011 0.000 0.279 142 L C -0.285 176.565 176.870 -0.032 0.000 1.054 142 L CA -0.455 54.365 54.840 -0.033 0.000 0.804 142 L CB 1.157 43.189 42.059 -0.045 0.000 1.200 142 L HN 0.547 nan 8.230 nan 0.000 0.436 143 Q N 1.351 121.125 119.800 -0.043 0.000 2.389 143 Q HA 0.612 4.958 4.340 0.011 0.000 0.277 143 Q C 0.204 176.169 176.000 -0.058 0.000 1.082 143 Q CA -0.309 55.466 55.803 -0.047 0.000 0.810 143 Q CB 2.633 31.344 28.738 -0.046 0.000 1.374 143 Q HN 0.817 nan 8.270 nan 0.000 0.422 144 G N 2.012 110.779 108.800 -0.056 0.000 2.527 144 G HA2 -0.298 3.668 3.960 0.011 0.000 0.268 144 G HA3 -0.298 3.668 3.960 0.011 0.000 0.268 144 G C -0.057 174.812 174.900 -0.052 0.000 1.175 144 G CA 0.254 45.319 45.100 -0.057 0.000 0.962 144 G HN 0.770 nan 8.290 nan 0.000 0.560 145 D N 2.130 122.498 120.400 -0.054 0.000 2.349 145 D HA 0.346 4.993 4.640 0.011 0.000 0.224 145 D C 1.443 177.711 176.300 -0.053 0.000 1.029 145 D CA 0.869 54.841 54.000 -0.047 0.000 0.879 145 D CB -0.125 40.650 40.800 -0.043 0.000 0.906 145 D HN 0.822 nan 8.370 nan 0.000 0.528 146 A N 1.384 124.165 122.820 -0.065 0.000 2.492 146 A HA 0.349 4.676 4.320 0.011 0.000 0.254 146 A C 0.722 178.260 177.584 -0.077 0.000 1.091 146 A CA 0.161 52.149 52.037 -0.082 0.000 0.768 146 A CB 0.112 19.053 19.000 -0.099 0.000 1.028 146 A HN 0.146 nan 8.150 nan 0.000 0.498 147 T N -0.320 114.183 114.554 -0.085 0.000 2.896 147 T HA 0.800 5.157 4.350 0.011 0.000 0.297 147 T C -0.162 174.481 174.700 -0.094 0.000 1.108 147 T CA -0.075 61.983 62.100 -0.070 0.000 1.004 147 T CB 1.586 70.429 68.868 -0.042 0.000 1.159 147 T HN 1.158 nan 8.240 nan 0.000 0.499 148 T N -2.628 111.886 114.554 -0.065 0.000 2.883 148 T HA 0.755 5.112 4.350 0.011 0.000 0.284 148 T C 1.231 175.944 174.700 0.022 0.000 1.041 148 T CA -0.041 62.029 62.100 -0.050 0.000 1.007 148 T CB 1.083 69.931 68.868 -0.035 0.000 1.220 148 T HN 2.086 nan 8.240 nan 0.000 0.552 149 G N 0.815 109.665 108.800 0.082 0.000 2.320 149 G HA2 -0.295 3.672 3.960 0.011 0.000 0.242 149 G HA3 -0.295 3.672 3.960 0.011 0.000 0.242 149 G C 0.420 175.364 174.900 0.074 0.000 1.033 149 G CA 0.313 45.465 45.100 0.087 0.000 0.620 149 G HN 1.607 nan 8.290 nan 0.000 0.517 150 T N 0.635 115.221 114.554 0.054 0.000 2.833 150 T HA 0.397 4.754 4.350 0.011 0.000 0.254 150 T C 0.526 175.268 174.700 0.069 0.000 0.972 150 T CA 0.785 62.914 62.100 0.048 0.000 1.246 150 T CB 0.313 69.199 68.868 0.029 0.000 0.949 150 T HN 0.548 nan 8.240 nan 0.000 0.567 151 D N 1.754 122.195 120.400 0.068 0.000 3.076 151 D HA -0.165 4.481 4.640 0.011 0.000 0.218 151 D C 1.296 177.657 176.300 0.102 0.000 1.156 151 D CA 2.152 56.197 54.000 0.075 0.000 0.921 151 D CB -1.400 39.442 40.800 0.070 0.000 1.113 151 D HN 1.178 nan 8.370 nan 0.000 0.418 152 G N -1.718 107.156 108.800 0.123 0.000 2.176 152 G HA2 -0.313 3.654 3.960 0.011 0.000 0.253 152 G HA3 -0.313 3.654 3.960 0.011 0.000 0.253 152 G C 0.268 175.330 174.900 0.271 0.000 0.979 152 G CA 0.233 45.434 45.100 0.168 0.000 0.641 152 G HN 0.446 nan 8.290 nan 0.000 0.530 153 N N -0.587 118.253 118.700 0.233 0.000 2.563 153 N HA 0.724 5.471 4.740 0.011 0.000 0.288 153 N C -0.564 175.000 175.510 0.090 0.000 1.246 153 N CA -0.635 52.578 53.050 0.271 0.000 0.946 153 N CB 1.464 40.051 38.487 0.168 0.000 1.213 153 N HN 0.405 nan 8.380 nan 0.000 0.578 154 L N 0.695 121.824 121.223 -0.155 0.000 2.298 154 L HA 0.389 4.735 4.340 0.011 0.000 0.284 154 L C -0.688 176.057 176.870 -0.209 0.000 1.013 154 L CA -0.315 54.262 54.840 -0.439 0.000 0.824 154 L CB 0.760 42.184 42.059 -1.058 0.000 1.221 154 L HN 0.263 nan 8.230 nan 0.000 0.418 155 E N 5.910 126.025 120.200 -0.142 0.000 2.081 155 E HA 0.191 4.548 4.350 0.011 0.000 0.281 155 E C 0.664 177.199 176.600 -0.108 0.000 0.986 155 E CA -0.145 56.206 56.400 -0.082 0.000 0.796 155 E CB 1.766 31.441 29.700 -0.042 0.000 1.085 155 E HN 0.789 nan 8.360 nan 0.000 0.398 156 L N 1.525 122.686 121.223 -0.103 0.000 2.068 156 L HA -0.062 4.285 4.340 0.011 0.000 0.204 156 L C 1.388 178.210 176.870 -0.081 0.000 1.076 156 L CA 1.122 55.893 54.840 -0.115 0.000 0.753 156 L CB -0.132 41.850 42.059 -0.127 0.000 0.910 156 L HN 0.435 nan 8.230 nan 0.000 0.439 157 T N -2.547 111.975 114.554 -0.053 0.000 2.918 157 T HA 0.418 4.774 4.350 0.011 0.000 0.286 157 T C -0.156 174.528 174.700 -0.026 0.000 1.026 157 T CA -0.877 61.199 62.100 -0.039 0.000 1.031 157 T CB 2.228 71.079 68.868 -0.027 0.000 1.046 157 T HN -0.052 nan 8.240 nan 0.000 0.479 158 R N 1.048 121.534 120.500 -0.024 0.000 2.538 158 R HA 0.420 4.767 4.340 0.011 0.000 0.282 158 R C 0.058 176.355 176.300 -0.005 0.000 1.009 158 R CA 0.142 56.233 56.100 -0.016 0.000 1.063 158 R CB -0.287 30.002 30.300 -0.019 0.000 0.945 158 R HN 0.705 nan 8.270 nan 0.000 0.414 159 V N 0.681 120.595 119.914 -0.001 0.000 3.164 159 V HA 0.729 4.856 4.120 0.011 0.000 0.313 159 V C -0.154 175.944 176.094 0.007 0.000 1.188 159 V CA -0.648 61.657 62.300 0.008 0.000 1.058 159 V CB 1.766 33.597 31.823 0.015 0.000 1.110 159 V HN 0.897 nan 8.190 nan 0.000 0.453 160 S N -0.351 115.355 115.700 0.011 0.000 2.745 160 S HA 0.449 4.926 4.470 0.011 0.000 0.292 160 S C 0.988 175.595 174.600 0.011 0.000 1.127 160 S CA 0.136 58.342 58.200 0.009 0.000 1.007 160 S CB 1.177 64.383 63.200 0.011 0.000 1.165 160 S HN 0.887 nan 8.310 nan 0.000 0.544 161 S N 1.922 117.628 115.700 0.010 0.000 2.371 161 S HA -0.113 4.363 4.470 0.011 0.000 0.224 161 S C 1.874 176.483 174.600 0.015 0.000 1.029 161 S CA 1.121 59.328 58.200 0.012 0.000 0.978 161 S CB -0.792 62.414 63.200 0.010 0.000 0.833 161 S HN 0.880 nan 8.310 nan 0.000 0.466 162 N N 1.017 119.726 118.700 0.014 0.000 2.515 162 N HA 0.044 4.791 4.740 0.011 0.000 0.185 162 N C 1.230 176.751 175.510 0.019 0.000 1.109 162 N CA 1.160 54.220 53.050 0.016 0.000 0.903 162 N CB 0.168 38.663 38.487 0.015 0.000 0.969 162 N HN 0.514 nan 8.380 nan 0.000 0.450 163 G N -0.022 108.790 108.800 0.020 0.000 2.612 163 G HA2 -0.234 3.732 3.960 0.011 0.000 0.200 163 G HA3 -0.234 3.732 3.960 0.011 0.000 0.200 163 G C -0.128 174.787 174.900 0.025 0.000 1.053 163 G CA 0.012 45.126 45.100 0.024 0.000 0.707 163 G HN 0.367 nan 8.290 nan 0.000 0.497 164 S N 4.314 120.028 115.700 0.023 0.000 2.810 164 S HA 0.335 4.811 4.470 0.011 0.000 0.329 164 S C -1.656 172.959 174.600 0.025 0.000 1.231 164 S CA 0.590 58.806 58.200 0.025 0.000 1.042 164 S CB 0.907 64.121 63.200 0.023 0.000 0.756 164 S HN 0.595 nan 8.310 nan 0.000 0.504 165 P HA 0.171 nan 4.420 nan 0.000 0.277 165 P C -0.888 176.425 177.300 0.023 0.000 1.240 165 P CA -0.551 62.566 63.100 0.028 0.000 0.798 165 P CB 0.618 32.342 31.700 0.040 0.000 0.979 166 Q N 0.510 120.318 119.800 0.013 0.000 2.266 166 Q HA 0.529 4.875 4.340 0.011 0.000 0.261 166 Q C 0.653 176.652 176.000 -0.000 0.000 0.985 166 Q CA -0.574 55.232 55.803 0.004 0.000 0.873 166 Q CB 1.817 30.552 28.738 -0.005 0.000 1.306 166 Q HN 0.564 nan 8.270 nan 0.000 0.447 167 G N -0.103 108.691 108.800 -0.010 0.000 2.543 167 G HA2 0.282 4.249 3.960 0.011 0.000 0.290 167 G HA3 0.282 4.249 3.960 0.011 0.000 0.290 167 G C -0.209 174.670 174.900 -0.034 0.000 1.310 167 G CA -0.441 44.645 45.100 -0.023 0.000 1.025 167 G HN 0.640 nan 8.290 nan 0.000 0.502 168 S N -1.659 114.013 115.700 -0.047 0.000 3.425 168 S HA -0.174 4.302 4.470 0.011 0.000 0.377 168 S C 0.513 175.088 174.600 -0.041 0.000 0.989 168 S CA 1.035 59.206 58.200 -0.049 0.000 1.183 168 S CB -1.372 61.796 63.200 -0.053 0.000 0.908 168 S HN 0.974 nan 8.310 nan 0.000 0.472 169 S N -0.511 115.167 115.700 -0.037 0.000 2.578 169 S HA 0.830 5.306 4.470 0.011 0.000 0.301 169 S C -0.582 173.991 174.600 -0.045 0.000 1.091 169 S CA -0.274 57.903 58.200 -0.038 0.000 1.032 169 S CB 2.058 65.240 63.200 -0.030 0.000 1.064 169 S HN 0.762 nan 8.310 nan 0.000 0.508 170 V N 2.549 122.430 119.914 -0.054 0.000 2.817 170 V HA 0.862 4.988 4.120 0.011 0.000 0.303 170 V C -0.279 175.769 176.094 -0.077 0.000 1.151 170 V CA 0.365 62.623 62.300 -0.070 0.000 0.929 170 V CB 1.475 33.250 31.823 -0.080 0.000 1.030 170 V HN 1.130 nan 8.190 nan 0.000 0.427 171 G N 5.199 113.945 108.800 -0.089 0.000 2.690 171 G HA2 0.851 4.818 3.960 0.011 0.000 0.293 171 G HA3 0.851 4.818 3.960 0.011 0.000 0.293 171 G C -1.627 173.209 174.900 -0.106 0.000 1.399 171 G CA -0.881 44.165 45.100 -0.091 0.000 0.890 171 G HN 0.810 nan 8.290 nan 0.000 0.485 172 R N -0.954 119.491 120.500 -0.092 0.000 2.707 172 R HA 0.763 5.110 4.340 0.011 0.000 0.272 172 R C -1.175 175.089 176.300 -0.059 0.000 1.011 172 R CA -0.766 55.295 56.100 -0.065 0.000 0.893 172 R CB 2.602 32.884 30.300 -0.030 0.000 1.233 172 R HN 0.912 nan 8.270 nan 0.000 0.464 173 A N 2.231 125.014 122.820 -0.063 0.000 2.427 173 A HA 0.732 5.059 4.320 0.011 0.000 0.298 173 A C -1.641 175.935 177.584 -0.013 0.000 1.036 173 A CA -0.548 51.450 52.037 -0.065 0.000 0.701 173 A CB 0.981 19.890 19.000 -0.151 0.000 1.250 173 A HN 0.385 nan 8.150 nan 0.000 0.412 174 L N 1.608 122.862 121.223 0.051 0.000 2.370 174 L HA 0.601 4.948 4.340 0.011 0.000 0.266 174 L C -0.323 176.653 176.870 0.177 0.000 1.002 174 L CA -0.382 54.510 54.840 0.086 0.000 0.818 174 L CB 1.620 43.683 42.059 0.007 0.000 1.325 174 L HN 0.710 nan 8.230 nan 0.000 0.418 175 F N 0.683 120.672 119.950 0.064 0.000 2.471 175 F HA 0.093 4.626 4.527 0.011 0.000 0.353 175 F C 1.073 176.885 175.800 0.020 0.000 1.113 175 F CA 0.166 58.138 58.000 -0.046 0.000 1.262 175 F CB 0.533 39.379 39.000 -0.258 0.000 1.146 175 F HN 0.483 nan 8.300 nan 0.000 0.578 176 Y N 4.350 124.200 120.300 -0.749 0.000 2.097 176 Y HA -0.047 4.510 4.550 0.011 0.000 0.282 176 Y C 1.392 177.080 175.900 -0.353 0.000 1.152 176 Y CA 1.703 59.489 58.100 -0.523 0.000 1.136 176 Y CB -0.653 37.484 38.460 -0.538 0.000 0.975 176 Y HN 0.600 nan 8.280 nan 0.000 0.498 177 A N 1.017 123.654 122.820 -0.305 0.000 2.440 177 A HA 0.307 4.634 4.320 0.011 0.000 0.251 177 A C -2.443 175.280 177.584 0.231 0.000 1.089 177 A CA -1.210 50.876 52.037 0.082 0.000 0.779 177 A CB -0.459 18.725 19.000 0.306 0.000 1.022 177 A HN 0.187 nan 8.150 nan 0.000 0.492 178 P HA 0.276 nan 4.420 nan 0.000 0.276 178 P C -0.727 176.845 177.300 0.454 0.000 1.230 178 P CA -0.079 63.167 63.100 0.244 0.000 0.776 178 P CB 0.958 32.737 31.700 0.132 0.000 0.888 179 V N 3.359 123.491 119.914 0.364 0.000 2.481 179 V HA 0.146 4.273 4.120 0.011 0.000 0.286 179 V C 0.369 176.513 176.094 0.085 0.000 1.042 179 V CA -0.340 62.129 62.300 0.282 0.000 0.928 179 V CB 0.694 32.646 31.823 0.216 0.000 0.986 179 V HN 0.567 nan 8.190 nan 0.000 0.462 180 H N 3.574 122.419 119.070 -0.374 0.000 2.908 180 H HA 0.281 4.843 4.556 0.010 0.000 0.269 180 H C 0.855 175.941 175.328 -0.403 0.000 1.303 180 H CA -0.567 54.909 56.048 -0.952 0.000 1.341 180 H CB 0.855 29.893 29.762 -1.206 0.000 1.519 180 H HN 0.665 nan 8.280 nan 0.000 0.505 181 I N 5.805 126.322 120.570 -0.088 0.000 2.676 181 I HA -0.059 4.117 4.170 0.011 0.000 0.259 181 I C -0.018 176.238 176.117 0.232 0.000 1.194 181 I CA 0.618 61.983 61.300 0.107 0.000 1.473 181 I CB 0.023 38.133 38.000 0.182 0.000 1.096 181 I HN 0.580 nan 8.210 nan 0.000 0.443 182 W N -0.008 121.287 121.300 -0.010 0.000 2.881 182 W HA 0.486 5.151 4.660 0.008 0.000 0.380 182 W C -1.314 175.149 176.519 -0.094 0.000 1.170 182 W CA -0.700 56.621 57.345 -0.040 0.000 1.171 182 W CB 0.231 29.720 29.460 0.048 0.000 1.464 182 W HN 0.030 nan 8.180 nan 0.000 0.574 183 E N -0.510 119.881 120.200 0.318 0.000 2.442 183 E HA 0.345 4.702 4.350 0.011 0.000 0.278 183 E C 0.263 177.060 176.600 0.328 0.000 1.082 183 E CA -0.071 56.425 56.400 0.160 0.000 0.861 183 E CB 1.352 30.982 29.700 -0.116 0.000 1.462 183 E HN 0.309 nan 8.360 nan 0.000 0.458 184 S N 1.076 116.913 115.700 0.227 0.000 2.349 184 S HA -0.190 4.286 4.470 0.011 0.000 0.216 184 S C 1.786 176.459 174.600 0.122 0.000 1.033 184 S CA 1.702 60.018 58.200 0.193 0.000 1.021 184 S CB -1.167 62.120 63.200 0.146 0.000 0.968 184 S HN 0.715 nan 8.310 nan 0.000 0.426 185 S N 2.154 117.903 115.700 0.081 0.000 2.803 185 S HA 0.512 4.988 4.470 0.011 0.000 0.226 185 S C 0.553 175.175 174.600 0.038 0.000 0.962 185 S CA -0.067 58.164 58.200 0.052 0.000 0.968 185 S CB -1.042 62.182 63.200 0.040 0.000 0.786 185 S HN 0.802 nan 8.310 nan 0.000 0.527 186 A N 0.791 123.643 122.820 0.052 0.000 2.450 186 A HA 0.535 4.862 4.320 0.011 0.000 0.255 186 A C 1.074 178.676 177.584 0.029 0.000 1.096 186 A CA -0.570 51.489 52.037 0.036 0.000 0.778 186 A CB 0.402 19.442 19.000 0.067 0.000 1.031 186 A HN 0.276 nan 8.150 nan 0.000 0.494 187 V N 2.604 122.525 119.914 0.011 0.000 2.685 187 V HA 0.093 4.220 4.120 0.011 0.000 0.244 187 V C 0.591 176.680 176.094 -0.008 0.000 1.054 187 V CA 1.501 63.802 62.300 0.001 0.000 1.076 187 V CB 0.430 32.250 31.823 -0.004 0.000 0.725 187 V HN 0.786 nan 8.190 nan 0.000 0.467 188 V N -0.248 119.661 119.914 -0.008 0.000 2.789 188 V HA 0.826 4.953 4.120 0.011 0.000 0.300 188 V C -1.225 174.868 176.094 -0.001 0.000 1.184 188 V CA -0.007 62.282 62.300 -0.019 0.000 0.930 188 V CB 1.506 33.303 31.823 -0.044 0.000 1.041 188 V HN 0.265 nan 8.190 nan 0.000 0.430 189 A N 4.928 127.767 122.820 0.031 0.000 2.356 189 A HA 1.074 5.400 4.320 0.011 0.000 0.323 189 A C -0.216 177.419 177.584 0.085 0.000 1.119 189 A CA 0.066 52.158 52.037 0.092 0.000 0.790 189 A CB 2.010 21.128 19.000 0.196 0.000 1.273 189 A HN 2.162 nan 8.150 nan 0.000 0.452 190 S N -0.206 115.568 115.700 0.124 0.000 2.586 190 S HA 0.750 5.227 4.470 0.011 0.000 0.277 190 S C -0.904 173.774 174.600 0.131 0.000 1.131 190 S CA -0.621 57.618 58.200 0.064 0.000 0.848 190 S CB 0.496 63.635 63.200 -0.101 0.000 1.091 190 S HN 1.928 nan 8.310 nan 0.000 0.453 191 F N -0.608 119.388 119.950 0.075 0.000 2.643 191 F HA 0.936 5.469 4.527 0.010 0.000 0.314 191 F C -0.810 174.930 175.800 -0.101 0.000 1.096 191 F CA -0.787 57.156 58.000 -0.095 0.000 0.953 191 F CB 1.535 40.561 39.000 0.043 0.000 1.345 191 F HN 0.908 nan 8.300 nan 0.000 0.468 192 E N 1.230 121.378 120.200 -0.086 0.000 2.331 192 E HA 0.766 5.122 4.350 0.011 0.000 0.275 192 E C -1.959 174.624 176.600 -0.029 0.000 0.895 192 E CA -1.117 55.200 56.400 -0.137 0.000 0.753 192 E CB 2.330 31.946 29.700 -0.140 0.000 1.216 192 E HN 1.157 nan 8.360 nan 0.000 0.434 193 A N 2.294 125.087 122.820 -0.045 0.000 2.475 193 A HA 0.795 5.121 4.320 0.011 0.000 0.301 193 A C -1.132 176.505 177.584 0.088 0.000 1.059 193 A CA -0.547 51.537 52.037 0.078 0.000 0.710 193 A CB 2.201 21.136 19.000 -0.108 0.000 1.288 193 A HN 0.464 nan 8.150 nan 0.000 0.408 194 T N 1.686 116.430 114.554 0.318 0.000 2.952 194 T HA 0.691 5.048 4.350 0.011 0.000 0.305 194 T C -1.094 173.940 174.700 0.558 0.000 1.064 194 T CA -0.226 62.067 62.100 0.322 0.000 1.008 194 T CB 0.847 69.895 68.868 0.301 0.000 1.078 194 T HN 1.168 nan 8.240 nan 0.000 0.459 195 F N -0.595 119.565 119.950 0.350 0.000 2.608 195 F HA 0.772 5.306 4.527 0.011 0.000 0.309 195 F C -0.357 175.644 175.800 0.335 0.000 1.103 195 F CA -1.135 57.091 58.000 0.378 0.000 0.954 195 F CB 1.040 40.205 39.000 0.275 0.000 1.267 195 F HN 0.525 nan 8.300 nan 0.000 0.444 196 T N 1.172 116.022 114.554 0.493 0.000 2.824 196 T HA 0.803 5.159 4.350 0.011 0.000 0.280 196 T C -0.925 174.047 174.700 0.452 0.000 0.995 196 T CA -0.526 61.757 62.100 0.305 0.000 1.009 196 T CB 1.445 70.420 68.868 0.179 0.000 0.955 196 T HN 0.850 nan 8.240 nan 0.000 0.452 197 F N 1.162 121.284 119.950 0.286 0.000 2.620 197 F HA 0.875 5.409 4.527 0.011 0.000 0.320 197 F C -1.773 174.179 175.800 0.253 0.000 1.069 197 F CA -2.043 56.129 58.000 0.287 0.000 0.953 197 F CB 1.432 40.641 39.000 0.350 0.000 1.322 197 F HN 0.602 nan 8.300 nan 0.000 0.479 198 L N 3.281 124.715 121.223 0.352 0.000 2.376 198 L HA 0.691 5.038 4.340 0.011 0.000 0.275 198 L C -1.668 175.390 176.870 0.313 0.000 0.987 198 L CA -0.733 54.252 54.840 0.243 0.000 0.828 198 L CB 1.432 43.585 42.059 0.156 0.000 1.249 198 L HN 0.717 nan 8.230 nan 0.000 0.409 199 I N 5.827 126.593 120.570 0.326 0.000 2.439 199 I HA 0.474 4.651 4.170 0.011 0.000 0.285 199 I C -0.890 175.320 176.117 0.154 0.000 1.021 199 I CA -0.551 60.913 61.300 0.274 0.000 1.091 199 I CB 1.524 39.751 38.000 0.378 0.000 1.242 199 I HN 0.619 nan 8.210 nan 0.000 0.439 200 K N 3.994 124.459 120.400 0.108 0.000 2.498 200 K HA 0.807 5.134 4.320 0.011 0.000 0.254 200 K C -1.120 175.512 176.600 0.053 0.000 0.933 200 K CA -0.770 55.553 56.287 0.060 0.000 0.806 200 K CB 2.304 34.832 32.500 0.046 0.000 1.301 200 K HN 0.493 nan 8.250 nan 0.000 0.432 201 S N 0.136 115.856 115.700 0.032 0.000 2.546 201 S HA 0.488 4.965 4.470 0.011 0.000 0.274 201 S C -2.019 172.593 174.600 0.020 0.000 1.121 201 S CA -1.104 57.118 58.200 0.038 0.000 0.887 201 S CB 1.756 64.984 63.200 0.048 0.000 1.094 201 S HN 0.603 nan 8.310 nan 0.000 0.474 202 P HA 0.032 nan 4.420 nan 0.000 0.217 202 P C -0.303 177.008 177.300 0.019 0.000 1.154 202 P CA 0.924 64.040 63.100 0.027 0.000 0.841 202 P CB -0.672 31.054 31.700 0.043 0.000 0.788 203 D N 0.510 120.944 120.400 0.057 0.000 2.345 203 D HA 0.092 4.738 4.640 0.011 0.000 0.247 203 D C 0.568 176.775 176.300 -0.155 0.000 1.108 203 D CA -0.478 53.559 54.000 0.061 0.000 0.894 203 D CB 0.083 41.074 40.800 0.319 0.000 1.203 203 D HN -0.028 nan 8.370 nan 0.000 0.430 204 S N 0.747 116.150 115.700 -0.495 0.000 2.942 204 S HA -0.003 4.473 4.470 0.011 0.000 0.244 204 S C -0.215 173.912 174.600 -0.788 0.000 1.011 204 S CA -0.563 57.283 58.200 -0.590 0.000 1.102 204 S CB -1.059 61.843 63.200 -0.495 0.000 0.812 204 S HN 0.666 nan 8.310 nan 0.000 0.486 205 H N -0.043 118.932 119.070 -0.158 0.000 2.809 205 H HA 0.311 4.874 4.556 0.011 0.000 0.268 205 H C -3.358 171.845 175.328 -0.207 0.000 1.403 205 H CA -1.591 54.310 56.048 -0.244 0.000 1.564 205 H CB 0.453 29.913 29.762 -0.503 0.000 1.834 205 H HN 0.244 nan 8.280 nan 0.000 0.613 206 P HA 0.463 nan 4.420 nan 0.000 0.274 206 P C -0.222 177.178 177.300 0.167 0.000 1.256 206 P CA -0.140 63.013 63.100 0.087 0.000 0.795 206 P CB 1.740 33.473 31.700 0.056 0.000 1.038 207 A N 0.495 123.408 122.820 0.156 0.000 2.569 207 A HA 0.346 4.673 4.320 0.011 0.000 0.292 207 A C -0.412 177.236 177.584 0.106 0.000 1.032 207 A CA -0.385 51.751 52.037 0.166 0.000 0.669 207 A CB 0.007 19.070 19.000 0.105 0.000 1.290 207 A HN 0.385 nan 8.150 nan 0.000 0.422 208 D N -0.416 120.037 120.400 0.088 0.000 2.394 208 D HA 0.447 5.094 4.640 0.011 0.000 0.226 208 D C 0.792 177.171 176.300 0.130 0.000 0.990 208 D CA 1.626 55.698 54.000 0.120 0.000 0.902 208 D CB 0.716 41.561 40.800 0.075 0.000 1.038 208 D HN 1.376 nan 8.370 nan 0.000 0.499 209 G N -0.435 108.420 108.800 0.091 0.000 2.350 209 G HA2 0.225 4.192 3.960 0.011 0.000 0.305 209 G HA3 0.225 4.192 3.960 0.011 0.000 0.305 209 G C -1.523 173.386 174.900 0.015 0.000 1.479 209 G CA -0.985 44.168 45.100 0.088 0.000 0.949 209 G HN 0.016 nan 8.290 nan 0.000 0.651 210 I N 0.338 120.893 120.570 -0.025 0.000 2.793 210 I HA 0.797 4.974 4.170 0.011 0.000 0.313 210 I C 0.610 176.664 176.117 -0.105 0.000 0.998 210 I CA -0.783 60.454 61.300 -0.106 0.000 1.140 210 I CB 2.003 39.897 38.000 -0.178 0.000 1.327 210 I HN 1.057 nan 8.210 nan 0.000 0.491 211 A N 3.249 125.992 122.820 -0.129 0.000 2.566 211 A HA 0.605 4.932 4.320 0.011 0.000 0.297 211 A C -1.562 176.000 177.584 -0.036 0.000 1.059 211 A CA -0.404 51.608 52.037 -0.041 0.000 0.691 211 A CB 1.276 20.255 19.000 -0.034 0.000 1.282 211 A HN 0.540 nan 8.150 nan 0.000 0.401 212 F N 3.013 122.943 119.950 -0.033 0.000 2.420 212 F HA 0.811 5.344 4.527 0.011 0.000 0.342 212 F C -0.829 175.041 175.800 0.116 0.000 1.113 212 F CA -1.238 56.735 58.000 -0.045 0.000 1.059 212 F CB 0.895 39.980 39.000 0.142 0.000 1.128 212 F HN 0.657 nan 8.300 nan 0.000 0.475 213 F N 5.314 124.613 119.950 -1.085 0.000 2.626 213 F HA 0.804 5.337 4.527 0.011 0.000 0.311 213 F C -2.056 173.247 175.800 -0.829 0.000 1.088 213 F CA -1.643 55.887 58.000 -0.783 0.000 0.949 213 F CB 1.154 39.885 39.000 -0.448 0.000 1.322 213 F HN 0.306 nan 8.300 nan 0.000 0.461 214 I N 2.754 123.098 120.570 -0.376 0.000 2.465 214 I HA 0.676 4.853 4.170 0.011 0.000 0.291 214 I C -0.619 175.495 176.117 -0.006 0.000 1.014 214 I CA -0.533 60.574 61.300 -0.321 0.000 1.093 214 I CB 2.150 40.008 38.000 -0.236 0.000 1.267 214 I HN 0.913 nan 8.210 nan 0.000 0.431 215 S N 3.883 119.591 115.700 0.013 0.000 2.705 215 S HA 0.489 4.966 4.470 0.011 0.000 0.280 215 S C -1.118 173.516 174.600 0.057 0.000 1.174 215 S CA -1.171 57.090 58.200 0.102 0.000 0.823 215 S CB 1.495 64.834 63.200 0.233 0.000 1.162 215 S HN 0.665 nan 8.310 nan 0.000 0.487 216 N N 0.606 119.341 118.700 0.058 0.000 2.525 216 N HA 0.114 4.861 4.740 0.011 0.000 0.271 216 N C 1.329 176.853 175.510 0.024 0.000 1.194 216 N CA -0.643 52.435 53.050 0.046 0.000 0.964 216 N CB 0.388 38.899 38.487 0.041 0.000 1.126 216 N HN 0.560 nan 8.380 nan 0.000 0.452 217 I N 1.364 121.942 120.570 0.012 0.000 2.178 217 I HA -0.347 3.829 4.170 0.011 0.000 0.243 217 I C 0.503 176.595 176.117 -0.043 0.000 1.019 217 I CA 1.867 63.152 61.300 -0.026 0.000 1.294 217 I CB -1.724 36.241 38.000 -0.058 0.000 0.996 217 I HN 0.676 nan 8.210 nan 0.000 0.415 218 D N 0.886 121.264 120.400 -0.037 0.000 2.563 218 D HA 0.286 4.933 4.640 0.011 0.000 0.222 218 D C 0.100 176.384 176.300 -0.027 0.000 1.145 218 D CA -0.166 53.809 54.000 -0.041 0.000 1.001 218 D CB 0.420 41.194 40.800 -0.044 0.000 1.049 218 D HN 0.087 nan 8.370 nan 0.000 0.515 219 S N 1.329 117.017 115.700 -0.019 0.000 2.521 219 S HA 0.691 5.168 4.470 0.011 0.000 0.295 219 S C -0.624 173.953 174.600 -0.037 0.000 1.098 219 S CA -0.570 57.618 58.200 -0.021 0.000 0.999 219 S CB 0.975 64.184 63.200 0.016 0.000 1.034 219 S HN 0.485 nan 8.310 nan 0.000 0.483 220 S N 3.847 119.506 115.700 -0.068 0.000 2.661 220 S HA 0.633 5.110 4.470 0.011 0.000 0.285 220 S C -0.498 174.031 174.600 -0.118 0.000 1.138 220 S CA -1.034 57.119 58.200 -0.079 0.000 0.855 220 S CB 0.401 63.565 63.200 -0.061 0.000 1.136 220 S HN 0.735 nan 8.310 nan 0.000 0.484 221 I N 2.097 122.595 120.570 -0.120 0.000 2.668 221 I HA 0.164 4.341 4.170 0.011 0.000 0.285 221 I C -2.124 173.925 176.117 -0.114 0.000 1.168 221 I CA -1.221 59.993 61.300 -0.143 0.000 1.424 221 I CB -0.327 37.598 38.000 -0.124 0.000 1.377 221 I HN 0.445 nan 8.210 nan 0.000 0.560 222 P HA 0.062 nan 4.420 nan 0.000 0.270 222 P C -0.706 176.555 177.300 -0.065 0.000 1.223 222 P CA -0.209 62.840 63.100 -0.085 0.000 0.785 222 P CB 0.485 32.135 31.700 -0.085 0.000 0.923 223 S N 0.941 116.614 115.700 -0.046 0.000 2.549 223 S HA 0.384 4.861 4.470 0.011 0.000 0.279 223 S C 1.136 175.716 174.600 -0.034 0.000 1.321 223 S CA 0.293 58.470 58.200 -0.038 0.000 1.054 223 S CB -0.078 63.104 63.200 -0.030 0.000 0.899 223 S HN 0.930 nan 8.310 nan 0.000 0.497 224 G N 2.201 110.980 108.800 -0.036 0.000 2.323 224 G HA2 -0.276 3.691 3.960 0.011 0.000 0.292 224 G HA3 -0.276 3.691 3.960 0.011 0.000 0.292 224 G C 0.353 175.235 174.900 -0.030 0.000 1.040 224 G CA 0.282 45.363 45.100 -0.032 0.000 0.942 224 G HN 1.192 nan 8.290 nan 0.000 0.506 225 S N -1.034 114.640 115.700 -0.043 0.000 2.537 225 S HA 0.489 4.965 4.470 0.011 0.000 0.246 225 S C 1.047 175.617 174.600 -0.050 0.000 1.036 225 S CA 0.614 58.788 58.200 -0.044 0.000 1.041 225 S CB 0.322 63.478 63.200 -0.074 0.000 0.799 225 S HN 1.287 nan 8.310 nan 0.000 0.456 226 T N -1.737 112.791 114.554 -0.043 0.000 2.793 226 T HA 0.705 5.062 4.350 0.011 0.000 0.299 226 T C 1.296 175.978 174.700 -0.031 0.000 1.038 226 T CA 0.045 62.119 62.100 -0.044 0.000 0.948 226 T CB -0.100 68.740 68.868 -0.047 0.000 1.231 226 T HN 1.225 nan 8.240 nan 0.000 0.538 227 G N 1.709 110.490 108.800 -0.033 0.000 2.594 227 G HA2 -0.404 3.563 3.960 0.011 0.000 0.297 227 G HA3 -0.404 3.563 3.960 0.011 0.000 0.297 227 G C 0.806 175.714 174.900 0.013 0.000 1.273 227 G CA 1.235 46.319 45.100 -0.026 0.000 0.974 227 G HN 1.283 nan 8.290 nan 0.000 0.552 228 R N 0.032 120.555 120.500 0.037 0.000 2.226 228 R HA 0.011 4.357 4.340 0.011 0.000 0.246 228 R C 2.223 178.576 176.300 0.089 0.000 1.161 228 R CA 2.214 58.366 56.100 0.087 0.000 0.997 228 R CB -0.531 29.828 30.300 0.099 0.000 0.870 228 R HN 0.463 nan 8.270 nan 0.000 0.465 229 L N 1.109 122.372 121.223 0.067 0.000 2.611 229 L HA 0.233 4.580 4.340 0.011 0.000 0.229 229 L C 0.261 177.161 176.870 0.050 0.000 1.137 229 L CA -0.190 54.711 54.840 0.101 0.000 0.901 229 L CB -0.266 41.844 42.059 0.085 0.000 1.098 229 L HN 0.190 nan 8.230 nan 0.000 0.456 230 L N 0.984 122.214 121.223 0.011 0.000 3.983 230 L HA -0.323 4.023 4.340 0.011 0.000 0.453 230 L C 1.337 178.112 176.870 -0.160 0.000 1.119 230 L CA 0.600 55.406 54.840 -0.056 0.000 0.924 230 L CB -2.288 39.751 42.059 -0.034 0.000 1.831 230 L HN 0.590 nan 8.230 nan 0.000 1.001 231 G N -1.461 107.245 108.800 -0.156 0.000 2.180 231 G HA2 -0.336 3.631 3.960 0.011 0.000 0.263 231 G HA3 -0.336 3.631 3.960 0.011 0.000 0.263 231 G C 0.695 175.370 174.900 -0.376 0.000 0.989 231 G CA 0.731 45.697 45.100 -0.223 0.000 0.692 231 G HN 0.489 nan 8.290 nan 0.000 0.526 232 L N -2.426 118.520 121.223 -0.462 0.000 2.547 232 L HA 0.482 4.829 4.340 0.011 0.000 0.218 232 L C 0.676 177.033 176.870 -0.854 0.000 1.048 232 L CA -0.018 54.326 54.840 -0.827 0.000 0.859 232 L CB 0.183 41.539 42.059 -1.171 0.000 1.128 232 L HN 0.097 nan 8.230 nan 0.000 0.483 233 F N 0.598 120.465 119.950 -0.138 0.000 2.480 233 F HA 0.386 4.919 4.527 0.011 0.000 0.329 233 F C -1.497 174.257 175.800 -0.077 0.000 1.091 233 F CA -2.389 55.553 58.000 -0.095 0.000 0.972 233 F CB 0.501 39.459 39.000 -0.070 0.000 1.150 233 F HN -0.273 nan 8.300 nan 0.000 0.467 234 P HA -0.020 nan 4.420 nan 0.000 0.224 234 P C -0.684 176.645 177.300 0.049 0.000 1.157 234 P CA 1.070 64.201 63.100 0.051 0.000 0.799 234 P CB 0.286 32.008 31.700 0.037 0.000 0.809 235 D N -1.975 118.466 120.400 0.069 0.000 2.643 235 D HA 0.451 5.097 4.640 0.011 0.000 0.283 235 D C -0.908 175.400 176.300 0.014 0.000 1.242 235 D CA -1.041 52.978 54.000 0.030 0.000 0.863 235 D CB 0.193 40.999 40.800 0.009 0.000 1.382 235 D HN -0.135 nan 8.370 nan 0.000 0.444 236 A N 0.494 123.307 122.820 -0.011 0.000 3.181 236 A HA 0.317 4.643 4.320 0.011 0.000 0.293 236 A C -0.317 177.225 177.584 -0.070 0.000 1.346 236 A CA -0.539 51.473 52.037 -0.041 0.000 1.018 236 A CB -1.032 17.959 19.000 -0.015 0.000 1.093 236 A HN 0.398 nan 8.150 nan 0.000 0.629 237 N N 0.000 118.648 118.700 -0.087 0.000 1.763 237 N HA 0.000 4.747 4.740 0.011 0.000 0.220 237 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 237 N CB 0.000 38.453 38.487 -0.056 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667