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 1enr_1_A 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 0.000 177.586 177.584 0.004 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 2 D N 1.957 122.352 120.400 -0.008 0.000 2.372 2 D HA 0.472 5.112 4.640 0.001 0.000 0.243 2 D C -0.493 175.814 176.300 0.011 0.000 1.121 2 D CA 0.822 54.814 54.000 -0.013 0.000 0.898 2 D CB 0.819 41.584 40.800 -0.059 0.000 1.202 2 D HN 0.276 nan 8.370 nan 0.000 0.428 3 T N 2.566 117.134 114.554 0.023 0.000 2.756 3 T HA 0.434 4.785 4.350 0.001 0.000 0.290 3 T C 0.063 174.792 174.700 0.048 0.000 0.985 3 T CA -0.608 61.520 62.100 0.047 0.000 0.955 3 T CB 0.569 69.466 68.868 0.048 0.000 0.930 3 T HN 0.114 nan 8.240 nan 0.000 0.451 4 I N 3.639 124.252 120.570 0.072 0.000 2.465 4 I HA 0.492 4.662 4.170 0.001 0.000 0.291 4 I C -0.460 175.739 176.117 0.136 0.000 1.014 4 I CA -0.967 60.367 61.300 0.057 0.000 1.093 4 I CB 1.953 39.880 38.000 -0.123 0.000 1.267 4 I HN 0.301 nan 8.210 nan 0.000 0.431 5 V N 4.998 124.984 119.914 0.120 0.000 2.444 5 V HA 0.854 4.975 4.120 0.001 0.000 0.294 5 V C -0.027 176.157 176.094 0.150 0.000 1.022 5 V CA -0.385 62.003 62.300 0.146 0.000 0.850 5 V CB 1.755 33.651 31.823 0.121 0.000 0.992 5 V HN 0.934 nan 8.190 nan 0.000 0.426 6 A N 4.320 127.256 122.820 0.193 0.000 2.539 6 A HA 0.903 5.224 4.320 0.001 0.000 0.296 6 A C -1.427 176.294 177.584 0.229 0.000 1.073 6 A CA -0.581 51.572 52.037 0.194 0.000 0.700 6 A CB 2.236 21.324 19.000 0.146 0.000 1.296 6 A HN 0.590 nan 8.150 nan 0.000 0.405 7 V N 2.397 122.476 119.914 0.274 0.000 2.334 7 V HA 0.380 4.500 4.120 0.001 0.000 0.281 7 V C -0.099 176.094 176.094 0.164 0.000 1.016 7 V CA -0.348 62.095 62.300 0.239 0.000 0.832 7 V CB 1.074 33.081 31.823 0.307 0.000 0.999 7 V HN 0.984 nan 8.190 nan 0.000 0.439 8 E N 5.341 125.598 120.200 0.094 0.000 2.231 8 E HA 0.642 4.993 4.350 0.001 0.000 0.277 8 E C -1.348 175.193 176.600 -0.098 0.000 0.999 8 E CA -0.935 55.481 56.400 0.026 0.000 0.827 8 E CB 1.794 31.528 29.700 0.058 0.000 1.101 8 E HN 0.360 nan 8.360 nan 0.000 0.393 9 L N 3.125 124.245 121.223 -0.172 0.000 2.371 9 L HA 0.230 4.571 4.340 0.001 0.000 0.262 9 L C -0.681 176.158 176.870 -0.052 0.000 1.054 9 L CA -0.318 54.289 54.840 -0.390 0.000 0.924 9 L CB 0.789 42.456 42.059 -0.655 0.000 1.295 9 L HN 0.610 nan 8.230 nan 0.000 0.441 10 D N 0.718 121.069 120.400 -0.081 0.000 2.347 10 D HA 0.130 4.771 4.640 0.001 0.000 0.235 10 D C 1.245 177.582 176.300 0.062 0.000 1.149 10 D CA 0.047 53.986 54.000 -0.102 0.000 0.850 10 D CB 1.375 41.890 40.800 -0.475 0.000 1.061 10 D HN 0.576 nan 8.370 nan 0.000 0.487 11 T N 1.184 115.847 114.554 0.182 0.000 3.067 11 T HA -0.010 4.341 4.350 0.001 0.000 0.257 11 T C 0.662 175.451 174.700 0.148 0.000 1.105 11 T CA 0.292 62.491 62.100 0.166 0.000 1.104 11 T CB -0.093 68.873 68.868 0.164 0.000 0.925 11 T HN 0.345 nan 8.240 nan 0.000 0.498 12 Y N 3.555 123.881 120.300 0.043 0.000 2.328 12 Y HA 0.456 5.006 4.550 0.001 0.000 0.336 12 Y C -2.790 173.146 175.900 0.059 0.000 0.960 12 Y CA -3.069 55.042 58.100 0.018 0.000 1.134 12 Y CB 2.089 40.539 38.460 -0.018 0.000 1.166 12 Y HN -0.061 nan 8.280 nan 0.000 0.464 13 P HA 0.138 nan 4.420 nan 0.000 0.277 13 P C -1.373 175.890 177.300 -0.061 0.000 1.354 13 P CA -0.047 62.988 63.100 -0.109 0.000 0.891 13 P CB 0.211 31.780 31.700 -0.218 0.000 1.058 14 N N 1.793 120.566 118.700 0.121 0.000 2.918 14 N HA 0.063 4.803 4.740 0.001 0.000 0.247 14 N C 1.559 177.082 175.510 0.021 0.000 1.117 14 N CA -0.219 52.912 53.050 0.134 0.000 1.005 14 N CB 0.289 38.871 38.487 0.158 0.000 1.297 14 N HN 0.347 nan 8.380 nan 0.000 0.513 15 T N -2.298 112.238 114.554 -0.030 0.000 2.929 15 T HA -0.220 4.131 4.350 0.001 0.000 0.271 15 T C 1.347 176.020 174.700 -0.044 0.000 1.085 15 T CA 1.111 63.170 62.100 -0.068 0.000 1.125 15 T CB -0.117 68.700 68.868 -0.085 0.000 0.874 15 T HN 0.425 nan 8.240 nan 0.000 0.494 16 D N 2.583 122.974 120.400 -0.015 0.000 2.312 16 D HA -0.082 4.558 4.640 0.001 0.000 0.211 16 D C 1.668 177.957 176.300 -0.018 0.000 0.964 16 D CA 0.656 54.648 54.000 -0.012 0.000 0.877 16 D CB -0.514 40.288 40.800 0.003 0.000 0.924 16 D HN 0.780 nan 8.370 nan 0.000 0.515 17 I N -5.085 115.474 120.570 -0.018 0.000 3.877 17 I HA 0.608 4.779 4.170 0.001 0.000 0.332 17 I C 1.139 177.225 176.117 -0.051 0.000 1.525 17 I CA -0.159 61.123 61.300 -0.029 0.000 1.146 17 I CB 0.724 38.714 38.000 -0.017 0.000 1.137 17 I HN 0.030 nan 8.210 nan 0.000 0.424 18 G N 0.590 109.352 108.800 -0.064 0.000 2.176 18 G HA2 -0.230 3.730 3.960 0.001 0.000 0.232 18 G HA3 -0.230 3.730 3.960 0.001 0.000 0.232 18 G C -0.234 174.580 174.900 -0.144 0.000 0.986 18 G CA 0.000 45.044 45.100 -0.093 0.000 0.643 18 G HN 0.464 nan 8.290 nan 0.000 0.522 19 D N 2.328 122.642 120.400 -0.142 0.000 2.399 19 D HA 0.421 5.062 4.640 0.001 0.000 0.241 19 D C -1.294 174.768 176.300 -0.397 0.000 1.133 19 D CA -0.747 53.084 54.000 -0.281 0.000 0.890 19 D CB 1.266 42.011 40.800 -0.092 0.000 1.201 19 D HN 0.247 nan 8.370 nan 0.000 0.432 20 P HA 0.058 nan 4.420 nan 0.000 0.275 20 P C -0.083 176.780 177.300 -0.728 0.000 1.266 20 P CA -0.394 62.281 63.100 -0.708 0.000 0.793 20 P CB 0.451 31.557 31.700 -0.989 0.000 1.074 21 S N -1.121 114.178 115.700 -0.668 0.000 2.906 21 S HA 0.127 4.597 4.470 0.001 0.000 0.234 21 S C 0.057 174.528 174.600 -0.214 0.000 0.973 21 S CA -0.065 57.925 58.200 -0.350 0.000 1.036 21 S CB -1.621 61.498 63.200 -0.134 0.000 0.798 21 S HN 0.502 nan 8.310 nan 0.000 0.498 22 Y N -4.084 116.226 120.300 0.017 0.000 2.689 22 Y HA 0.727 5.277 4.550 0.001 0.000 0.333 22 Y C -3.566 172.454 175.900 0.201 0.000 1.208 22 Y CA -3.566 54.566 58.100 0.054 0.000 1.055 22 Y CB -0.260 38.229 38.460 0.049 0.000 1.304 22 Y HN -0.212 nan 8.280 nan 0.000 0.455 23 P HA 0.166 nan 4.420 nan 0.000 0.267 23 P C -0.858 176.803 177.300 0.602 0.000 1.200 23 P CA 0.783 64.074 63.100 0.319 0.000 0.772 23 P CB 0.252 31.976 31.700 0.039 0.000 0.855 24 H N 0.826 120.205 119.070 0.514 0.000 3.014 24 H HA 0.521 5.078 4.556 0.001 0.000 0.337 24 H C -0.887 174.638 175.328 0.328 0.000 1.320 24 H CA -1.110 55.224 56.048 0.477 0.000 1.128 24 H CB 0.589 30.547 29.762 0.327 0.000 1.862 24 H HN 0.287 nan 8.280 nan 0.000 0.536 25 I N -0.536 120.174 120.570 0.234 0.000 2.460 25 I HA 0.874 5.045 4.170 0.001 0.000 0.298 25 I C -0.128 176.075 176.117 0.143 0.000 0.989 25 I CA -0.775 60.522 61.300 -0.005 0.000 1.173 25 I CB 2.045 39.944 38.000 -0.167 0.000 1.338 25 I HN 0.769 nan 8.210 nan 0.000 0.456 26 G N 5.282 114.146 108.800 0.107 0.000 2.690 26 G HA2 0.685 4.645 3.960 0.001 0.000 0.291 26 G HA3 0.685 4.645 3.960 0.001 0.000 0.291 26 G C -1.463 173.493 174.900 0.093 0.000 1.403 26 G CA -0.845 44.334 45.100 0.132 0.000 0.864 26 G HN 0.636 nan 8.290 nan 0.000 0.480 27 I N 1.438 122.041 120.570 0.055 0.000 2.355 27 I HA 0.263 4.434 4.170 0.001 0.000 0.288 27 I C -1.102 175.012 176.117 -0.005 0.000 0.999 27 I CA -0.728 60.607 61.300 0.059 0.000 1.163 27 I CB 1.820 39.861 38.000 0.068 0.000 1.316 27 I HN 0.193 nan 8.210 nan 0.000 0.454 28 D N 7.874 128.321 120.400 0.078 0.000 2.349 28 D HA 0.398 5.038 4.640 0.001 0.000 0.232 28 D C -0.287 176.086 176.300 0.122 0.000 1.071 28 D CA -0.172 53.873 54.000 0.075 0.000 0.832 28 D CB 2.113 43.036 40.800 0.205 0.000 1.086 28 D HN 0.166 nan 8.370 nan 0.000 0.504 29 I N 2.649 123.249 120.570 0.050 0.000 2.388 29 I HA 0.128 4.298 4.170 0.001 0.000 0.281 29 I C 0.841 177.007 176.117 0.082 0.000 1.046 29 I CA -0.432 60.929 61.300 0.102 0.000 1.187 29 I CB 0.541 38.611 38.000 0.117 0.000 1.351 29 I HN 0.436 nan 8.210 nan 0.000 0.472 30 K N 1.728 122.230 120.400 0.170 0.000 3.274 30 K HA -0.198 4.123 4.320 0.001 0.000 0.300 30 K C 0.234 176.841 176.600 0.013 0.000 1.230 30 K CA 0.993 57.387 56.287 0.179 0.000 0.884 30 K CB -0.866 31.694 32.500 0.101 0.000 1.242 30 K HN 0.645 nan 8.250 nan 0.000 0.467 31 S N -0.845 114.677 115.700 -0.297 0.000 2.537 31 S HA 0.305 4.776 4.470 0.001 0.000 0.271 31 S C 0.221 174.121 174.600 -1.167 0.000 1.148 31 S CA -0.321 57.436 58.200 -0.738 0.000 0.868 31 S CB 2.291 65.291 63.200 -0.333 0.000 1.115 31 S HN 0.060 nan 8.310 nan 0.000 0.461 32 V N 3.860 122.941 119.914 -1.388 0.000 2.913 32 V HA 0.172 4.293 4.120 0.001 0.000 0.260 32 V C 0.984 176.896 176.094 -0.303 0.000 1.098 32 V CA 1.281 63.120 62.300 -0.767 0.000 1.121 32 V CB -0.550 31.052 31.823 -0.368 0.000 0.714 32 V HN 0.727 nan 8.190 nan 0.000 0.487 33 R N 1.680 122.006 120.500 -0.289 0.000 2.429 33 R HA 0.234 4.575 4.340 0.001 0.000 0.302 33 R C 0.455 176.664 176.300 -0.151 0.000 1.268 33 R CA -0.055 55.945 56.100 -0.166 0.000 1.090 33 R CB 0.168 30.381 30.300 -0.145 0.000 1.102 33 R HN 0.361 nan 8.270 nan 0.000 0.522 34 S N 2.813 118.452 115.700 -0.102 0.000 2.573 34 S HA -0.054 4.417 4.470 0.001 0.000 0.297 34 S C 1.239 175.746 174.600 -0.155 0.000 1.280 34 S CA -0.055 58.089 58.200 -0.094 0.000 1.061 34 S CB 0.604 63.796 63.200 -0.013 0.000 0.812 34 S HN 0.439 nan 8.310 nan 0.000 0.500 35 K N 1.350 121.589 120.400 -0.268 0.000 2.217 35 K HA 0.107 4.427 4.320 0.001 0.000 0.202 35 K C 0.506 176.899 176.600 -0.346 0.000 1.051 35 K CA 1.001 57.031 56.287 -0.427 0.000 0.952 35 K CB -0.082 31.809 32.500 -1.015 0.000 0.736 35 K HN 0.497 nan 8.250 nan 0.000 0.453 36 K N 0.088 120.343 120.400 -0.242 0.000 2.542 36 K HA 0.200 4.521 4.320 0.001 0.000 0.259 36 K C -1.378 175.226 176.600 0.008 0.000 0.932 36 K CA -0.321 55.923 56.287 -0.071 0.000 0.820 36 K CB 1.684 34.184 32.500 -0.001 0.000 1.345 36 K HN 0.038 nan 8.250 nan 0.000 0.432 37 T N -0.332 114.255 114.554 0.056 0.000 2.865 37 T HA 0.936 5.286 4.350 0.001 0.000 0.294 37 T C -1.151 173.646 174.700 0.162 0.000 1.119 37 T CA -0.828 61.346 62.100 0.124 0.000 1.007 37 T CB 1.796 70.718 68.868 0.090 0.000 1.225 37 T HN 0.669 nan 8.240 nan 0.000 0.515 38 A N 1.044 124.003 122.820 0.233 0.000 2.520 38 A HA 0.727 5.048 4.320 0.001 0.000 0.298 38 A C -0.479 177.307 177.584 0.337 0.000 1.051 38 A CA -1.022 51.151 52.037 0.227 0.000 0.690 38 A CB 1.509 20.603 19.000 0.157 0.000 1.281 38 A HN 1.063 nan 8.150 nan 0.000 0.402 39 K N 0.926 121.479 120.400 0.255 0.000 2.448 39 K HA 0.165 4.485 4.320 0.001 0.000 0.278 39 K C -1.083 175.693 176.600 0.293 0.000 1.009 39 K CA 0.271 56.653 56.287 0.158 0.000 0.995 39 K CB 0.388 32.662 32.500 -0.377 0.000 0.917 39 K HN 0.646 nan 8.250 nan 0.000 0.481 40 W N 5.657 127.047 121.300 0.150 0.000 2.554 40 W HA 0.311 4.972 4.660 0.001 0.000 0.324 40 W C -1.156 175.442 176.519 0.131 0.000 1.018 40 W CA -1.158 56.272 57.345 0.141 0.000 1.243 40 W CB 0.785 30.339 29.460 0.156 0.000 1.345 40 W HN 0.492 nan 8.180 nan 0.000 0.441 41 N N 7.066 125.801 118.700 0.059 0.000 2.895 41 N HA 0.017 4.758 4.740 0.001 0.000 0.277 41 N C 0.334 175.615 175.510 -0.382 0.000 1.185 41 N CA 0.019 52.989 53.050 -0.134 0.000 1.106 41 N CB 0.297 38.775 38.487 -0.015 0.000 1.422 41 N HN 0.434 nan 8.380 nan 0.000 0.521 42 M N 1.319 120.426 119.600 -0.821 0.000 2.248 42 M HA -0.011 4.469 4.480 0.001 0.000 0.345 42 M C -0.343 175.661 176.300 -0.493 0.000 1.243 42 M CA 0.633 55.362 55.300 -0.950 0.000 1.090 42 M CB 0.266 32.099 32.600 -1.279 0.000 1.683 42 M HN 0.294 nan 8.290 nan 0.000 0.450 43 Q N 3.944 123.424 119.800 -0.534 0.000 2.425 43 Q HA 0.240 4.580 4.340 0.001 0.000 0.254 43 Q C -0.593 175.249 176.000 -0.264 0.000 1.032 43 Q CA -0.575 54.903 55.803 -0.541 0.000 0.798 43 Q CB 0.920 29.086 28.738 -0.954 0.000 1.210 43 Q HN 0.586 nan 8.270 nan 0.000 0.491 44 N N 1.179 119.785 118.700 -0.157 0.000 2.411 44 N HA -0.027 4.714 4.740 0.001 0.000 0.265 44 N C 0.862 176.351 175.510 -0.034 0.000 1.266 44 N CA 1.836 54.854 53.050 -0.054 0.000 0.889 44 N CB 0.645 39.099 38.487 -0.054 0.000 1.069 44 N HN 0.924 nan 8.380 nan 0.000 0.476 45 G N 2.270 111.087 108.800 0.029 0.000 2.176 45 G HA2 -0.224 3.736 3.960 0.001 0.000 0.253 45 G HA3 -0.224 3.736 3.960 0.001 0.000 0.253 45 G C -0.148 174.774 174.900 0.037 0.000 0.979 45 G CA 0.170 45.291 45.100 0.034 0.000 0.641 45 G HN 0.580 nan 8.290 nan 0.000 0.530 46 K N 0.336 120.757 120.400 0.036 0.000 2.156 46 K HA 0.684 5.004 4.320 0.001 0.000 0.254 46 K C 0.262 176.980 176.600 0.197 0.000 0.950 46 K CA -0.874 55.452 56.287 0.063 0.000 0.849 46 K CB 2.128 34.578 32.500 -0.082 0.000 1.100 46 K HN 0.115 nan 8.250 nan 0.000 0.434 47 V N 1.948 121.933 119.914 0.118 0.000 2.455 47 V HA 0.352 4.472 4.120 0.001 0.000 0.273 47 V C 0.882 176.878 176.094 -0.163 0.000 1.045 47 V CA -0.293 61.989 62.300 -0.031 0.000 0.976 47 V CB 0.901 32.706 31.823 -0.030 0.000 0.993 47 V HN 0.851 nan 8.190 nan 0.000 0.475 48 G N 3.402 111.717 108.800 -0.809 0.000 2.597 48 G HA2 0.705 4.665 3.960 0.001 0.000 0.317 48 G HA3 0.705 4.665 3.960 0.001 0.000 0.317 48 G C -0.719 173.518 174.900 -1.105 0.000 1.230 48 G CA -0.482 43.854 45.100 -1.274 0.000 0.996 48 G HN 0.575 nan 8.290 nan 0.000 0.490 49 T N -0.164 113.991 114.554 -0.666 0.000 2.921 49 T HA 0.656 5.006 4.350 0.001 0.000 0.297 49 T C -0.348 174.079 174.700 -0.455 0.000 1.013 49 T CA -0.132 61.687 62.100 -0.469 0.000 0.990 49 T CB 1.648 70.292 68.868 -0.374 0.000 1.023 49 T HN 0.941 nan 8.240 nan 0.000 0.447 50 A N 3.027 125.456 122.820 -0.652 0.000 2.342 50 A HA 0.777 5.097 4.320 0.001 0.000 0.323 50 A C -0.902 176.272 177.584 -0.683 0.000 1.125 50 A CA -0.734 50.884 52.037 -0.699 0.000 0.785 50 A CB 0.803 19.171 19.000 -1.052 0.000 1.221 50 A HN 0.884 nan 8.150 nan 0.000 0.463 51 H N 1.440 120.390 119.070 -0.200 0.000 2.589 51 H HA 0.567 5.123 4.556 0.001 0.000 0.351 51 H C -1.412 173.877 175.328 -0.065 0.000 1.074 51 H CA -0.293 55.691 56.048 -0.106 0.000 1.203 51 H CB 1.689 31.408 29.762 -0.073 0.000 1.558 51 H HN 0.509 nan 8.280 nan 0.000 0.522 52 I N 4.550 125.170 120.570 0.084 0.000 2.498 52 I HA 0.329 4.500 4.170 0.001 0.000 0.290 52 I C 0.024 176.204 176.117 0.104 0.000 1.032 52 I CA -0.509 60.853 61.300 0.103 0.000 1.073 52 I CB 1.975 40.031 38.000 0.094 0.000 1.251 52 I HN 0.430 nan 8.210 nan 0.000 0.426 53 I N 2.989 123.585 120.570 0.044 0.000 2.865 53 I HA 0.742 4.913 4.170 0.001 0.000 0.302 53 I C -1.704 174.304 176.117 -0.181 0.000 1.140 53 I CA -1.043 60.196 61.300 -0.102 0.000 1.021 53 I CB 2.518 40.464 38.000 -0.090 0.000 1.233 53 I HN 0.637 nan 8.210 nan 0.000 0.427 54 Y N 3.777 123.720 120.300 -0.595 0.000 2.573 54 Y HA 0.526 5.076 4.550 0.001 0.000 0.328 54 Y C -2.035 173.602 175.900 -0.438 0.000 1.170 54 Y CA -0.677 57.096 58.100 -0.546 0.000 1.078 54 Y CB 1.859 39.839 38.460 -0.801 0.000 1.341 54 Y HN 0.979 nan 8.280 nan 0.000 0.459 55 N N 0.217 118.256 118.700 -1.101 0.000 2.331 55 N HA 0.339 5.080 4.740 0.001 0.000 0.280 55 N C -0.585 174.404 175.510 -0.870 0.000 1.155 55 N CA -0.248 52.381 53.050 -0.701 0.000 0.822 55 N CB 1.830 40.100 38.487 -0.361 0.000 1.619 55 N HN 0.476 nan 8.380 nan 0.000 0.476 56 S N -0.161 115.327 115.700 -0.352 0.000 2.515 56 S HA -0.050 4.420 4.470 0.001 0.000 0.231 56 S C 1.211 175.741 174.600 -0.118 0.000 0.987 56 S CA 0.658 58.779 58.200 -0.130 0.000 0.936 56 S CB -0.413 62.831 63.200 0.073 0.000 0.766 56 S HN 0.373 nan 8.310 nan 0.000 0.528 57 V N 2.403 122.222 119.914 -0.159 0.000 2.302 57 V HA -0.064 4.056 4.120 0.001 0.000 0.243 57 V C 2.237 178.256 176.094 -0.124 0.000 1.036 57 V CA 1.853 64.087 62.300 -0.110 0.000 1.020 57 V CB -0.556 31.205 31.823 -0.102 0.000 0.657 57 V HN 0.435 nan 8.190 nan 0.000 0.453 58 D N -0.314 119.974 120.400 -0.186 0.000 2.249 58 D HA -0.019 4.622 4.640 0.001 0.000 0.205 58 D C 0.877 177.078 176.300 -0.165 0.000 0.962 58 D CA 0.283 54.184 54.000 -0.165 0.000 0.860 58 D CB -0.146 40.549 40.800 -0.174 0.000 0.955 58 D HN 0.371 nan 8.370 nan 0.000 0.505 59 K N 0.184 120.426 120.400 -0.263 0.000 3.257 59 K HA -0.227 4.093 4.320 0.001 0.000 0.270 59 K C 0.036 176.639 176.600 0.005 0.000 0.984 59 K CA 0.318 56.540 56.287 -0.110 0.000 0.739 59 K CB -1.148 31.367 32.500 0.025 0.000 1.351 59 K HN 0.110 nan 8.250 nan 0.000 0.463 60 R N 1.294 121.751 120.500 -0.073 0.000 2.514 60 R HA 0.379 4.719 4.340 0.001 0.000 0.296 60 R C -1.537 174.877 176.300 0.191 0.000 1.012 60 R CA -0.955 55.174 56.100 0.049 0.000 0.897 60 R CB 0.936 31.217 30.300 -0.032 0.000 1.184 60 R HN 0.130 nan 8.270 nan 0.000 0.440 61 L N 3.201 124.614 121.223 0.318 0.000 2.264 61 L HA 0.512 4.853 4.340 0.001 0.000 0.289 61 L C -1.196 175.806 176.870 0.220 0.000 1.044 61 L CA 0.436 55.481 54.840 0.340 0.000 0.807 61 L CB 1.668 43.934 42.059 0.345 0.000 1.192 61 L HN 0.579 nan 8.230 nan 0.000 0.425 62 S N 3.464 119.256 115.700 0.154 0.000 2.542 62 S HA 0.966 5.436 4.470 0.001 0.000 0.293 62 S C -0.879 173.786 174.600 0.107 0.000 1.089 62 S CA -0.417 57.851 58.200 0.113 0.000 0.961 62 S CB 1.859 65.094 63.200 0.059 0.000 1.062 62 S HN 0.921 nan 8.310 nan 0.000 0.483 63 A N 1.665 124.540 122.820 0.091 0.000 2.486 63 A HA 0.838 5.159 4.320 0.001 0.000 0.300 63 A C -1.454 176.152 177.584 0.036 0.000 1.048 63 A CA -0.631 51.446 52.037 0.068 0.000 0.696 63 A CB 1.316 20.357 19.000 0.069 0.000 1.278 63 A HN 0.612 nan 8.150 nan 0.000 0.405 64 V N 1.532 121.465 119.914 0.031 0.000 2.638 64 V HA 0.673 4.794 4.120 0.001 0.000 0.306 64 V C -0.687 175.391 176.094 -0.027 0.000 1.052 64 V CA -0.637 61.682 62.300 0.031 0.000 0.885 64 V CB 1.562 33.435 31.823 0.083 0.000 0.999 64 V HN 1.006 nan 8.190 nan 0.000 0.424 65 V N 4.912 124.784 119.914 -0.070 0.000 2.540 65 V HA 0.951 5.071 4.120 0.001 0.000 0.302 65 V C -0.255 175.820 176.094 -0.032 0.000 1.035 65 V CA 0.189 62.402 62.300 -0.146 0.000 0.873 65 V CB 2.185 33.792 31.823 -0.360 0.000 0.992 65 V HN 1.151 nan 8.190 nan 0.000 0.428 66 S N 5.374 121.024 115.700 -0.084 0.000 2.607 66 S HA 0.814 5.284 4.470 0.001 0.000 0.273 66 S C -1.577 172.924 174.600 -0.165 0.000 1.148 66 S CA -0.696 57.497 58.200 -0.011 0.000 0.833 66 S CB 1.856 65.082 63.200 0.043 0.000 1.130 66 S HN 0.658 nan 8.310 nan 0.000 0.470 67 Y N 0.022 120.372 120.300 0.083 0.000 2.536 67 Y HA 0.627 5.178 4.550 0.001 0.000 0.347 67 Y C -2.599 173.315 175.900 0.023 0.000 1.000 67 Y CA -2.079 56.042 58.100 0.035 0.000 1.051 67 Y CB 1.577 40.071 38.460 0.057 0.000 1.259 67 Y HN 0.499 nan 8.280 nan 0.000 0.468 68 P HA 0.109 nan 4.420 nan 0.000 0.266 68 P C -0.624 176.733 177.300 0.095 0.000 1.195 68 P CA 0.518 63.679 63.100 0.101 0.000 0.768 68 P CB 0.265 32.009 31.700 0.073 0.000 0.838 69 N N -1.363 117.377 118.700 0.068 0.000 2.753 69 N HA -0.178 4.563 4.740 0.001 0.000 0.251 69 N C -0.288 175.257 175.510 0.058 0.000 1.097 69 N CA 0.608 53.689 53.050 0.050 0.000 0.786 69 N CB -1.292 37.215 38.487 0.033 0.000 1.137 69 N HN 0.553 nan 8.380 nan 0.000 0.566 70 A N -0.285 122.588 122.820 0.088 0.000 2.469 70 A HA 0.595 4.916 4.320 0.001 0.000 0.299 70 A C -1.018 176.629 177.584 0.105 0.000 1.098 70 A CA -0.686 51.410 52.037 0.098 0.000 0.737 70 A CB 1.328 20.413 19.000 0.141 0.000 1.312 70 A HN 0.073 nan 8.150 nan 0.000 0.414 71 D N 1.517 121.974 120.400 0.095 0.000 2.341 71 D HA 0.420 5.060 4.640 0.001 0.000 0.245 71 D C 0.492 176.867 176.300 0.126 0.000 1.106 71 D CA 0.492 54.545 54.000 0.089 0.000 0.905 71 D CB 1.276 42.117 40.800 0.068 0.000 1.202 71 D HN 0.506 nan 8.370 nan 0.000 0.426 72 S N 0.050 115.815 115.700 0.109 0.000 2.681 72 S HA 0.720 5.191 4.470 0.001 0.000 0.270 72 S C -0.102 174.574 174.600 0.127 0.000 1.209 72 S CA -1.008 57.267 58.200 0.126 0.000 0.988 72 S CB 1.557 64.811 63.200 0.090 0.000 1.006 72 S HN 0.559 nan 8.310 nan 0.000 0.558 73 A N 0.913 123.812 122.820 0.131 0.000 2.365 73 A HA 0.828 5.149 4.320 0.001 0.000 0.318 73 A C -0.039 177.584 177.584 0.065 0.000 1.091 73 A CA -0.683 51.427 52.037 0.121 0.000 0.763 73 A CB 1.281 20.396 19.000 0.191 0.000 1.248 73 A HN 1.064 nan 8.150 nan 0.000 0.442 74 T N -1.479 113.115 114.554 0.066 0.000 2.916 74 T HA 0.684 5.035 4.350 0.001 0.000 0.305 74 T C -1.343 173.397 174.700 0.067 0.000 1.119 74 T CA -0.647 61.484 62.100 0.052 0.000 1.008 74 T CB 1.337 70.232 68.868 0.046 0.000 1.129 74 T HN 1.768 nan 8.240 nan 0.000 0.480 75 V N 1.620 121.577 119.914 0.071 0.000 2.888 75 V HA 0.818 4.939 4.120 0.001 0.000 0.309 75 V C -1.165 174.997 176.094 0.112 0.000 1.114 75 V CA -0.265 62.092 62.300 0.095 0.000 0.940 75 V CB 2.431 34.314 31.823 0.099 0.000 1.021 75 V HN 1.262 nan 8.190 nan 0.000 0.426 76 S N 4.563 120.345 115.700 0.136 0.000 2.569 76 S HA 0.815 5.285 4.470 0.001 0.000 0.280 76 S C -1.978 172.776 174.600 0.256 0.000 1.111 76 S CA -0.455 57.842 58.200 0.161 0.000 0.887 76 S CB 1.916 65.179 63.200 0.105 0.000 1.095 76 S HN 0.840 nan 8.310 nan 0.000 0.476 77 Y N 1.312 121.666 120.300 0.090 0.000 2.401 77 Y HA 0.310 4.861 4.550 0.001 0.000 0.330 77 Y C -1.674 174.287 175.900 0.102 0.000 1.071 77 Y CA -1.035 57.119 58.100 0.090 0.000 1.049 77 Y CB 1.157 39.675 38.460 0.097 0.000 1.239 77 Y HN 0.562 nan 8.280 nan 0.000 0.437 78 D N 5.169 125.277 120.400 -0.488 0.000 2.339 78 D HA 0.369 5.009 4.640 0.001 0.000 0.256 78 D C -0.946 175.057 176.300 -0.494 0.000 1.214 78 D CA 0.617 54.405 54.000 -0.353 0.000 0.877 78 D CB 1.644 42.291 40.800 -0.256 0.000 1.111 78 D HN 0.340 nan 8.370 nan 0.000 0.478 79 V N 2.608 122.445 119.914 -0.128 0.000 2.817 79 V HA 0.139 4.259 4.120 0.001 0.000 0.303 79 V C -1.651 174.540 176.094 0.161 0.000 1.151 79 V CA -0.878 61.421 62.300 -0.002 0.000 0.929 79 V CB 2.566 34.470 31.823 0.134 0.000 1.030 79 V HN 0.307 nan 8.190 nan 0.000 0.427 80 D N 5.372 125.846 120.400 0.124 0.000 2.411 80 D HA 0.311 4.951 4.640 0.001 0.000 0.225 80 D C 1.154 177.539 176.300 0.143 0.000 1.156 80 D CA -0.105 54.000 54.000 0.175 0.000 0.874 80 D CB 1.261 42.123 40.800 0.104 0.000 1.034 80 D HN 0.585 nan 8.370 nan 0.000 0.502 81 L N 2.536 123.847 121.223 0.147 0.000 2.265 81 L HA -0.120 4.220 4.340 0.001 0.000 0.215 81 L C 1.385 178.294 176.870 0.066 0.000 1.117 81 L CA 0.616 55.474 54.840 0.030 0.000 0.782 81 L CB -0.079 41.877 42.059 -0.172 0.000 0.914 81 L HN 0.335 nan 8.230 nan 0.000 0.441 82 D N 0.192 120.652 120.400 0.099 0.000 2.178 82 D HA -0.144 4.496 4.640 0.001 0.000 0.201 82 D C 1.632 177.899 176.300 -0.055 0.000 0.980 82 D CA 1.004 55.010 54.000 0.010 0.000 0.842 82 D CB -0.170 40.633 40.800 0.005 0.000 0.948 82 D HN 0.318 nan 8.370 nan 0.000 0.472 83 N N -0.351 118.345 118.700 -0.005 0.000 2.412 83 N HA -0.007 4.734 4.740 0.001 0.000 0.184 83 N C 1.457 176.970 175.510 0.006 0.000 1.101 83 N CA 0.118 53.160 53.050 -0.013 0.000 0.881 83 N CB 0.944 39.436 38.487 0.008 0.000 0.969 83 N HN 0.111 nan 8.380 nan 0.000 0.459 84 V N -0.300 119.628 119.914 0.023 0.000 3.013 84 V HA 0.258 4.379 4.120 0.001 0.000 0.238 84 V C 0.779 176.894 176.094 0.035 0.000 1.161 84 V CA 0.428 62.751 62.300 0.039 0.000 1.170 84 V CB 0.498 32.360 31.823 0.064 0.000 0.917 84 V HN -0.010 nan 8.190 nan 0.000 0.478 85 L N 1.695 122.938 121.223 0.033 0.000 2.334 85 L HA 0.500 4.841 4.340 0.001 0.000 0.270 85 L C -2.232 174.660 176.870 0.036 0.000 1.018 85 L CA -1.789 53.077 54.840 0.042 0.000 0.811 85 L CB 1.425 43.516 42.059 0.054 0.000 1.271 85 L HN 0.091 nan 8.230 nan 0.000 0.443 86 P HA 0.047 nan 4.420 nan 0.000 0.274 86 P C -0.174 177.200 177.300 0.123 0.000 1.256 86 P CA -0.432 62.716 63.100 0.080 0.000 0.795 86 P CB 0.561 32.328 31.700 0.112 0.000 1.038 87 E N -0.452 119.850 120.200 0.169 0.000 2.274 87 E HA -0.107 4.244 4.350 0.001 0.000 0.194 87 E C -0.440 176.220 176.600 0.101 0.000 0.996 87 E CA 0.543 57.068 56.400 0.208 0.000 0.840 87 E CB -0.145 29.782 29.700 0.379 0.000 0.772 87 E HN 0.380 nan 8.360 nan 0.000 0.491 88 W N 1.154 122.584 121.300 0.216 0.000 2.532 88 W HA 0.447 5.108 4.660 0.001 0.000 0.321 88 W C -0.506 176.068 176.519 0.092 0.000 1.037 88 W CA -0.842 56.593 57.345 0.150 0.000 1.220 88 W CB 1.928 31.423 29.460 0.058 0.000 1.361 88 W HN -0.080 nan 8.180 nan 0.000 0.468 89 V N 0.379 120.480 119.914 0.312 0.000 3.182 89 V HA 0.697 4.817 4.120 0.001 0.000 0.308 89 V C -0.790 175.374 176.094 0.115 0.000 1.240 89 V CA -1.771 60.625 62.300 0.160 0.000 1.063 89 V CB 2.212 34.082 31.823 0.077 0.000 1.076 89 V HN 0.554 nan 8.190 nan 0.000 0.446 90 R N 0.092 120.602 120.500 0.017 0.000 2.740 90 R HA 0.852 5.193 4.340 0.001 0.000 0.282 90 R C -1.162 175.018 176.300 -0.200 0.000 0.969 90 R CA -0.585 55.492 56.100 -0.038 0.000 0.918 90 R CB 2.317 32.596 30.300 -0.036 0.000 1.175 90 R HN 1.003 nan 8.270 nan 0.000 0.464 91 V N -1.063 118.701 119.914 -0.250 0.000 2.715 91 V HA 1.015 5.135 4.120 0.001 0.000 0.310 91 V C 0.015 175.883 176.094 -0.376 0.000 1.054 91 V CA -0.422 61.596 62.300 -0.470 0.000 0.928 91 V CB 1.664 33.192 31.823 -0.492 0.000 1.007 91 V HN 0.924 nan 8.190 nan 0.000 0.437 92 G N 1.973 110.230 108.800 -0.904 0.000 2.619 92 G HA2 0.651 4.612 3.960 0.001 0.000 0.305 92 G HA3 0.651 4.612 3.960 0.001 0.000 0.305 92 G C -1.968 172.408 174.900 -0.873 0.000 1.330 92 G CA -0.977 43.694 45.100 -0.715 0.000 0.789 92 G HN 0.867 nan 8.290 nan 0.000 0.487 93 L N 0.324 121.219 121.223 -0.546 0.000 2.381 93 L HA 0.789 5.129 4.340 0.001 0.000 0.268 93 L C -0.086 176.746 176.870 -0.063 0.000 0.997 93 L CA -0.835 53.750 54.840 -0.426 0.000 0.818 93 L CB 2.283 43.864 42.059 -0.796 0.000 1.310 93 L HN 0.593 nan 8.230 nan 0.000 0.416 94 S N 1.248 116.915 115.700 -0.056 0.000 2.595 94 S HA 0.971 5.441 4.470 0.001 0.000 0.281 94 S C -1.404 173.114 174.600 -0.137 0.000 1.117 94 S CA -0.147 57.987 58.200 -0.110 0.000 0.873 94 S CB 2.089 65.133 63.200 -0.261 0.000 1.108 94 S HN 0.825 nan 8.310 nan 0.000 0.477 95 A N 1.503 124.249 122.820 -0.124 0.000 2.608 95 A HA 0.862 5.182 4.320 0.001 0.000 0.292 95 A C -0.816 176.726 177.584 -0.070 0.000 1.066 95 A CA -0.273 51.712 52.037 -0.085 0.000 0.676 95 A CB 1.114 20.072 19.000 -0.070 0.000 1.277 95 A HN 1.710 nan 8.150 nan 0.000 0.413 96 S N -0.621 115.055 115.700 -0.039 0.000 2.625 96 S HA 0.934 5.404 4.470 0.001 0.000 0.271 96 S C -0.487 174.110 174.600 -0.005 0.000 1.161 96 S CA 0.082 58.263 58.200 -0.031 0.000 0.820 96 S CB 1.489 64.665 63.200 -0.039 0.000 1.137 96 S HN 2.257 nan 8.310 nan 0.000 0.470 97 T N -2.198 112.351 114.554 -0.008 0.000 2.883 97 T HA 0.911 5.261 4.350 0.001 0.000 0.296 97 T C 0.326 175.017 174.700 -0.015 0.000 1.117 97 T CA -0.211 61.891 62.100 0.004 0.000 1.006 97 T CB 1.270 70.144 68.868 0.011 0.000 1.191 97 T HN 1.356 nan 8.240 nan 0.000 0.508 98 G N -0.125 108.662 108.800 -0.020 0.000 3.324 98 G HA2 0.436 4.396 3.960 0.001 0.000 0.188 98 G HA3 0.436 4.396 3.960 0.001 0.000 0.188 98 G C 0.514 175.373 174.900 -0.068 0.000 1.384 98 G CA -0.654 44.420 45.100 -0.045 0.000 0.841 98 G HN 0.679 nan 8.290 nan 0.000 0.758 99 L N -0.241 120.918 121.223 -0.107 0.000 2.179 99 L HA 0.232 4.572 4.340 0.001 0.000 0.208 99 L C 0.553 177.229 176.870 -0.323 0.000 1.096 99 L CA 0.657 55.364 54.840 -0.221 0.000 0.779 99 L CB -0.213 41.675 42.059 -0.284 0.000 0.922 99 L HN 0.212 nan 8.230 nan 0.000 0.443 100 Y N 0.601 120.831 120.300 -0.117 0.000 2.403 100 Y HA 0.369 4.919 4.550 0.001 0.000 0.323 100 Y C 0.386 176.269 175.900 -0.029 0.000 1.226 100 Y CA -0.743 57.325 58.100 -0.054 0.000 1.235 100 Y CB 1.094 39.513 38.460 -0.068 0.000 1.248 100 Y HN -0.083 nan 8.280 nan 0.000 0.489 101 K N 0.592 121.094 120.400 0.169 0.000 2.499 101 K HA 0.720 5.040 4.320 0.001 0.000 0.277 101 K C -1.706 174.962 176.600 0.112 0.000 1.025 101 K CA -0.951 55.397 56.287 0.102 0.000 0.900 101 K CB 3.165 35.694 32.500 0.049 0.000 1.494 101 K HN 0.824 nan 8.250 nan 0.000 0.442 102 E N -0.500 119.752 120.200 0.086 0.000 2.403 102 E HA 0.168 4.518 4.350 0.001 0.000 0.280 102 E C -1.346 175.299 176.600 0.074 0.000 1.101 102 E CA -0.930 55.523 56.400 0.090 0.000 0.856 102 E CB 1.112 30.879 29.700 0.112 0.000 1.303 102 E HN 0.697 nan 8.360 nan 0.000 0.441 103 T N -0.514 114.089 114.554 0.081 0.000 2.910 103 T HA 0.431 4.782 4.350 0.001 0.000 0.293 103 T C -0.186 174.570 174.700 0.093 0.000 1.015 103 T CA -0.640 61.503 62.100 0.072 0.000 1.094 103 T CB 0.285 69.198 68.868 0.074 0.000 0.968 103 T HN 0.505 nan 8.240 nan 0.000 0.521 104 N N 1.268 120.009 118.700 0.068 0.000 2.813 104 N HA 0.271 5.011 4.740 0.001 0.000 0.282 104 N C -1.067 174.477 175.510 0.056 0.000 1.748 104 N CA -0.543 52.550 53.050 0.072 0.000 0.860 104 N CB 1.001 39.501 38.487 0.022 0.000 1.204 104 N HN 0.608 nan 8.380 nan 0.000 0.490 105 T N 1.350 115.968 114.554 0.107 0.000 2.817 105 T HA 0.331 4.682 4.350 0.001 0.000 0.293 105 T C 0.186 174.969 174.700 0.139 0.000 0.964 105 T CA -0.207 61.946 62.100 0.088 0.000 1.085 105 T CB 1.051 69.981 68.868 0.104 0.000 0.921 105 T HN 0.103 nan 8.240 nan 0.000 0.502 106 I N 4.462 125.066 120.570 0.056 0.000 2.362 106 I HA 0.239 4.409 4.170 0.001 0.000 0.289 106 I C 0.371 176.613 176.117 0.208 0.000 0.994 106 I CA -0.667 60.708 61.300 0.125 0.000 1.158 106 I CB 1.405 39.370 38.000 -0.058 0.000 1.315 106 I HN 0.531 nan 8.210 nan 0.000 0.451 107 L N 4.405 125.819 121.223 0.319 0.000 2.408 107 L HA 0.131 4.471 4.340 0.001 0.000 0.215 107 L C 0.831 177.995 176.870 0.491 0.000 1.081 107 L CA 0.678 55.732 54.840 0.356 0.000 0.840 107 L CB -0.261 41.933 42.059 0.224 0.000 1.002 107 L HN 0.788 nan 8.230 nan 0.000 0.468 108 S N -2.861 113.160 115.700 0.535 0.000 2.565 108 S HA 0.573 5.043 4.470 0.001 0.000 0.269 108 S C -2.081 172.948 174.600 0.714 0.000 1.153 108 S CA -0.765 57.754 58.200 0.532 0.000 0.835 108 S CB 1.789 65.179 63.200 0.317 0.000 1.122 108 S HN 0.095 nan 8.310 nan 0.000 0.462 109 W N 2.326 123.922 121.300 0.493 0.000 3.615 109 W HA 0.663 5.323 4.660 0.001 0.000 0.319 109 W C -1.428 175.333 176.519 0.404 0.000 1.172 109 W CA -0.281 57.379 57.345 0.525 0.000 1.240 109 W CB 1.404 31.272 29.460 0.681 0.000 1.313 109 W HN 1.289 nan 8.180 nan 0.000 0.487 110 S N 4.655 120.540 115.700 0.309 0.000 2.570 110 S HA 0.903 5.374 4.470 0.001 0.000 0.286 110 S C -1.583 172.822 174.600 -0.325 0.000 1.099 110 S CA -0.634 57.459 58.200 -0.180 0.000 0.913 110 S CB 2.758 65.939 63.200 -0.031 0.000 1.085 110 S HN 0.706 nan 8.310 nan 0.000 0.480 111 F N 0.509 119.844 119.950 -1.024 0.000 2.628 111 F HA 0.661 5.188 4.527 0.001 0.000 0.309 111 F C -1.366 174.083 175.800 -0.586 0.000 1.108 111 F CA 0.006 57.504 58.000 -0.837 0.000 0.971 111 F CB 2.078 40.283 39.000 -1.324 0.000 1.279 111 F HN 0.757 nan 8.300 nan 0.000 0.441 112 T N 3.343 117.308 114.554 -0.981 0.000 2.921 112 T HA 0.584 4.934 4.350 0.001 0.000 0.297 112 T C -1.250 172.992 174.700 -0.762 0.000 1.013 112 T CA -0.796 60.960 62.100 -0.573 0.000 0.990 112 T CB 1.500 70.230 68.868 -0.229 0.000 1.023 112 T HN 0.692 nan 8.240 nan 0.000 0.447 113 S N 2.991 118.452 115.700 -0.398 0.000 2.538 113 S HA 0.803 5.273 4.470 0.001 0.000 0.288 113 S C -1.223 173.364 174.600 -0.021 0.000 1.108 113 S CA -0.966 57.151 58.200 -0.138 0.000 0.971 113 S CB 1.643 64.915 63.200 0.119 0.000 1.041 113 S HN 0.586 nan 8.310 nan 0.000 0.483 114 K N 2.016 122.418 120.400 0.002 0.000 2.464 114 K HA 0.586 4.906 4.320 0.001 0.000 0.253 114 K C -1.595 174.997 176.600 -0.013 0.000 0.933 114 K CA -0.615 55.665 56.287 -0.012 0.000 0.801 114 K CB 2.235 34.711 32.500 -0.040 0.000 1.271 114 K HN 0.615 nan 8.250 nan 0.000 0.430 115 L N 3.176 124.377 121.223 -0.035 0.000 2.406 115 L HA 0.399 4.740 4.340 0.001 0.000 0.270 115 L C -1.023 175.802 176.870 -0.074 0.000 0.982 115 L CA -0.679 54.112 54.840 -0.081 0.000 0.843 115 L CB 1.587 43.560 42.059 -0.143 0.000 1.225 115 L HN 0.430 nan 8.230 nan 0.000 0.412 116 K N 2.409 122.763 120.400 -0.075 0.000 2.263 116 K HA 0.474 4.795 4.320 0.001 0.000 0.272 116 K C -0.410 176.144 176.600 -0.078 0.000 1.033 116 K CA -0.375 55.876 56.287 -0.060 0.000 0.884 116 K CB 2.026 34.497 32.500 -0.048 0.000 1.107 116 K HN 0.391 nan 8.250 nan 0.000 0.460 117 S N 1.076 116.734 115.700 -0.069 0.000 2.669 117 S HA 0.031 4.501 4.470 0.001 0.000 0.270 117 S C 1.201 175.765 174.600 -0.059 0.000 1.225 117 S CA -0.833 57.319 58.200 -0.080 0.000 0.991 117 S CB 0.699 63.854 63.200 -0.074 0.000 0.987 117 S HN 0.828 nan 8.310 nan 0.000 0.552 118 N N -0.088 118.575 118.700 -0.062 0.000 2.550 118 N HA -0.050 4.691 4.740 0.001 0.000 0.186 118 N C -0.156 175.328 175.510 -0.044 0.000 1.110 118 N CA 0.068 53.088 53.050 -0.050 0.000 0.912 118 N CB 0.060 38.519 38.487 -0.047 0.000 0.968 118 N HN 0.196 nan 8.380 nan 0.000 0.448 119 S N 0.435 116.112 115.700 -0.039 0.000 2.548 119 S HA 0.010 4.480 4.470 0.001 0.000 0.277 119 S C 0.181 174.758 174.600 -0.037 0.000 1.315 119 S CA -0.663 57.518 58.200 -0.033 0.000 1.050 119 S CB 1.418 64.607 63.200 -0.019 0.000 0.918 119 S HN 0.276 nan 8.310 nan 0.000 0.497 120 T N 2.293 116.807 114.554 -0.068 0.000 2.831 120 T HA 0.011 4.361 4.350 0.001 0.000 0.291 120 T C 0.567 175.225 174.700 -0.070 0.000 0.981 120 T CA 0.766 62.782 62.100 -0.140 0.000 1.174 120 T CB -0.808 67.924 68.868 -0.228 0.000 0.929 120 T HN 0.877 nan 8.240 nan 0.000 0.532 121 H N 0.495 119.551 119.070 -0.023 0.000 3.237 121 H HA -0.138 4.419 4.556 0.001 0.000 0.231 121 H C -0.023 175.293 175.328 -0.021 0.000 1.148 121 H CA 0.557 56.592 56.048 -0.022 0.000 1.155 121 H CB -0.893 28.858 29.762 -0.017 0.000 1.210 121 H HN 0.547 nan 8.280 nan 0.000 0.317 122 E N 1.826 122.074 120.200 0.080 0.000 1.932 122 E HA 0.183 4.534 4.350 0.001 0.000 0.275 122 E C -0.614 175.994 176.600 0.014 0.000 1.159 122 E CA 0.166 56.587 56.400 0.036 0.000 0.905 122 E CB 0.579 30.283 29.700 0.008 0.000 1.059 122 E HN 0.194 nan 8.360 nan 0.000 0.400 123 T N 3.831 118.394 114.554 0.015 0.000 2.841 123 T HA 0.453 4.804 4.350 0.001 0.000 0.285 123 T C -0.618 174.086 174.700 0.006 0.000 0.991 123 T CA -0.983 61.116 62.100 -0.001 0.000 0.966 123 T CB 0.808 69.671 68.868 -0.008 0.000 0.962 123 T HN 0.186 nan 8.240 nan 0.000 0.438 124 N N 1.701 120.404 118.700 0.005 0.000 2.372 124 N HA 0.788 5.529 4.740 0.001 0.000 0.291 124 N C -0.941 174.589 175.510 0.034 0.000 1.024 124 N CA -0.462 52.608 53.050 0.034 0.000 0.873 124 N CB 1.759 40.275 38.487 0.049 0.000 1.206 124 N HN 0.867 nan 8.380 nan 0.000 0.486 125 A N 1.209 124.061 122.820 0.054 0.000 2.539 125 A HA 0.782 5.103 4.320 0.001 0.000 0.296 125 A C -1.796 175.846 177.584 0.097 0.000 1.073 125 A CA -0.518 51.551 52.037 0.052 0.000 0.700 125 A CB 1.233 20.241 19.000 0.014 0.000 1.296 125 A HN 0.533 nan 8.150 nan 0.000 0.405 126 L N 1.238 122.526 121.223 0.109 0.000 2.436 126 L HA 0.832 5.172 4.340 0.001 0.000 0.268 126 L C -1.174 175.765 176.870 0.116 0.000 0.974 126 L CA -0.068 54.868 54.840 0.160 0.000 0.826 126 L CB 2.046 44.259 42.059 0.256 0.000 1.291 126 L HN 0.984 nan 8.230 nan 0.000 0.406 127 H N 4.130 123.187 119.070 -0.022 0.000 2.947 127 H HA 0.711 5.267 4.556 0.001 0.000 0.354 127 H C -1.887 173.359 175.328 -0.136 0.000 1.085 127 H CA -0.621 55.333 56.048 -0.157 0.000 1.253 127 H CB 1.361 31.030 29.762 -0.154 0.000 1.757 127 H HN 0.531 nan 8.280 nan 0.000 0.523 128 F N 3.120 122.436 119.950 -1.057 0.000 2.599 128 F HA 0.653 5.181 4.527 0.001 0.000 0.311 128 F C -1.610 173.512 175.800 -1.131 0.000 1.076 128 F CA -1.329 56.023 58.000 -1.082 0.000 0.937 128 F CB 1.896 40.186 39.000 -1.184 0.000 1.282 128 F HN 0.599 nan 8.300 nan 0.000 0.460 129 M N 3.698 122.893 119.600 -0.675 0.000 2.277 129 M HA 0.594 5.074 4.480 0.001 0.000 0.282 129 M C -2.566 173.479 176.300 -0.425 0.000 1.074 129 M CA -0.295 54.751 55.300 -0.423 0.000 0.954 129 M CB 1.700 34.180 32.600 -0.199 0.000 1.672 129 M HN 0.689 nan 8.290 nan 0.000 0.471 130 F N 3.866 123.811 119.950 -0.008 0.000 2.427 130 F HA 0.464 4.991 4.527 0.001 0.000 0.348 130 F C 0.710 176.400 175.800 -0.183 0.000 1.125 130 F CA -0.563 57.318 58.000 -0.199 0.000 0.989 130 F CB 1.301 40.049 39.000 -0.419 0.000 1.165 130 F HN 0.609 nan 8.300 nan 0.000 0.442 131 N N 1.795 120.488 118.700 -0.011 0.000 2.171 131 N HA 0.038 4.778 4.740 0.001 0.000 0.212 131 N C -0.601 174.902 175.510 -0.012 0.000 1.184 131 N CA 0.271 53.340 53.050 0.032 0.000 0.888 131 N CB 0.935 39.453 38.487 0.051 0.000 1.038 131 N HN 0.674 nan 8.380 nan 0.000 0.517 132 Q N -0.115 119.592 119.800 -0.156 0.000 2.327 132 Q HA 0.316 4.656 4.340 0.001 0.000 0.265 132 Q C -1.866 173.975 176.000 -0.264 0.000 0.993 132 Q CA -0.422 55.330 55.803 -0.085 0.000 0.885 132 Q CB 1.268 30.011 28.738 0.008 0.000 1.379 132 Q HN -0.125 nan 8.270 nan 0.000 0.408 133 F N 1.099 121.118 119.950 0.115 0.000 2.469 133 F HA 0.549 5.076 4.527 0.001 0.000 0.332 133 F C 0.241 176.069 175.800 0.047 0.000 1.103 133 F CA -0.444 57.592 58.000 0.059 0.000 0.979 133 F CB 2.218 41.221 39.000 0.004 0.000 1.137 133 F HN 0.407 nan 8.300 nan 0.000 0.463 134 S N 1.482 117.294 115.700 0.186 0.000 2.722 134 S HA 0.377 4.847 4.470 0.001 0.000 0.292 134 S C 0.805 175.463 174.600 0.098 0.000 1.135 134 S CA -1.043 57.228 58.200 0.118 0.000 1.003 134 S CB 1.749 64.996 63.200 0.080 0.000 1.067 134 S HN 0.513 nan 8.310 nan 0.000 0.546 135 K N 0.829 121.268 120.400 0.065 0.000 2.103 135 K HA -0.064 4.257 4.320 0.001 0.000 0.207 135 K C 0.319 176.936 176.600 0.029 0.000 1.048 135 K CA 1.460 57.773 56.287 0.042 0.000 0.930 135 K CB -0.119 32.399 32.500 0.030 0.000 0.716 135 K HN 0.617 nan 8.250 nan 0.000 0.444 136 D N 0.129 120.545 120.400 0.028 0.000 2.460 136 D HA 0.053 4.693 4.640 0.001 0.000 0.268 136 D C -1.250 175.059 176.300 0.014 0.000 1.153 136 D CA -0.425 53.582 54.000 0.011 0.000 0.929 136 D CB 0.440 41.241 40.800 0.002 0.000 1.015 136 D HN -0.197 nan 8.370 nan 0.000 0.502 137 Q N 2.544 122.357 119.800 0.022 0.000 2.490 137 Q HA 0.197 4.537 4.340 0.001 0.000 0.226 137 Q C 0.717 176.706 176.000 -0.019 0.000 1.132 137 Q CA -0.046 55.776 55.803 0.031 0.000 0.928 137 Q CB 0.632 29.406 28.738 0.060 0.000 1.299 137 Q HN 0.279 nan 8.270 nan 0.000 0.528 138 K N 1.332 121.697 120.400 -0.057 0.000 2.362 138 K HA -0.104 4.216 4.320 0.001 0.000 0.200 138 K C 0.154 176.587 176.600 -0.279 0.000 1.046 138 K CA 1.182 57.375 56.287 -0.157 0.000 0.952 138 K CB 0.381 32.773 32.500 -0.179 0.000 0.753 138 K HN 0.593 nan 8.250 nan 0.000 0.466 139 D N 0.152 120.449 120.400 -0.171 0.000 2.325 139 D HA 0.028 4.668 4.640 0.001 0.000 0.225 139 D C 0.167 176.366 176.300 -0.167 0.000 1.096 139 D CA 0.096 53.947 54.000 -0.249 0.000 0.844 139 D CB -0.022 40.705 40.800 -0.121 0.000 0.925 139 D HN 0.041 nan 8.370 nan 0.000 0.513 140 L N 0.305 121.498 121.223 -0.050 0.000 2.381 140 L HA 0.486 4.827 4.340 0.001 0.000 0.268 140 L C -0.379 176.522 176.870 0.052 0.000 0.997 140 L CA -1.095 53.753 54.840 0.012 0.000 0.818 140 L CB 2.644 44.705 42.059 0.004 0.000 1.310 140 L HN -0.201 nan 8.230 nan 0.000 0.416 141 I N 3.889 124.498 120.570 0.064 0.000 2.312 141 I HA 0.322 4.492 4.170 0.001 0.000 0.290 141 I C -0.494 175.637 176.117 0.024 0.000 1.008 141 I CA -0.315 61.016 61.300 0.052 0.000 1.226 141 I CB 1.192 39.203 38.000 0.019 0.000 1.371 141 I HN 0.309 nan 8.210 nan 0.000 0.468 142 L N 7.211 128.437 121.223 0.006 0.000 2.295 142 L HA 0.478 4.818 4.340 0.001 0.000 0.285 142 L C -0.288 176.571 176.870 -0.019 0.000 1.035 142 L CA -0.485 54.345 54.840 -0.016 0.000 0.806 142 L CB 1.223 43.264 42.059 -0.030 0.000 1.214 142 L HN 0.577 nan 8.230 nan 0.000 0.426 143 Q N 1.408 121.192 119.800 -0.027 0.000 2.387 143 Q HA 0.634 4.974 4.340 0.001 0.000 0.273 143 Q C 0.441 176.413 176.000 -0.048 0.000 1.089 143 Q CA -0.222 55.561 55.803 -0.034 0.000 0.824 143 Q CB 2.553 31.271 28.738 -0.034 0.000 1.367 143 Q HN 0.810 nan 8.270 nan 0.000 0.443 144 G N 1.928 110.699 108.800 -0.048 0.000 2.556 144 G HA2 -0.314 3.647 3.960 0.001 0.000 0.283 144 G HA3 -0.314 3.647 3.960 0.001 0.000 0.283 144 G C -0.072 174.800 174.900 -0.046 0.000 1.177 144 G CA 0.361 45.430 45.100 -0.051 0.000 0.978 144 G HN 0.744 nan 8.290 nan 0.000 0.554 145 D N 1.961 122.331 120.400 -0.049 0.000 2.340 145 D HA 0.429 5.069 4.640 0.001 0.000 0.220 145 D C 1.434 177.704 176.300 -0.050 0.000 1.039 145 D CA 0.899 54.873 54.000 -0.044 0.000 0.866 145 D CB -0.202 40.574 40.800 -0.040 0.000 0.913 145 D HN 0.868 nan 8.370 nan 0.000 0.523 146 A N 1.120 123.904 122.820 -0.061 0.000 2.520 146 A HA 0.411 4.731 4.320 0.001 0.000 0.245 146 A C 0.795 178.337 177.584 -0.070 0.000 1.072 146 A CA 0.124 52.115 52.037 -0.077 0.000 0.761 146 A CB 0.046 18.991 19.000 -0.092 0.000 1.004 146 A HN 0.165 nan 8.150 nan 0.000 0.499 147 T N -0.558 113.948 114.554 -0.079 0.000 2.903 147 T HA 0.793 5.143 4.350 0.001 0.000 0.299 147 T C -0.286 174.363 174.700 -0.085 0.000 1.093 147 T CA -0.059 62.003 62.100 -0.062 0.000 1.002 147 T CB 1.584 70.429 68.868 -0.038 0.000 1.127 147 T HN 1.186 nan 8.240 nan 0.000 0.488 148 T N -2.153 112.370 114.554 -0.052 0.000 2.930 148 T HA 0.781 5.132 4.350 0.001 0.000 0.290 148 T C 1.110 175.829 174.700 0.031 0.000 1.052 148 T CA -0.099 61.983 62.100 -0.030 0.000 1.017 148 T CB 1.194 70.073 68.868 0.019 0.000 1.137 148 T HN 2.062 nan 8.240 nan 0.000 0.511 149 G N 0.679 109.530 108.800 0.085 0.000 2.308 149 G HA2 -0.230 3.730 3.960 0.001 0.000 0.221 149 G HA3 -0.230 3.730 3.960 0.001 0.000 0.221 149 G C 0.325 175.268 174.900 0.072 0.000 1.032 149 G CA -0.063 45.088 45.100 0.086 0.000 0.623 149 G HN 1.132 nan 8.290 nan 0.000 0.506 150 T N 2.602 117.186 114.554 0.050 0.000 2.751 150 T HA 0.413 4.763 4.350 0.001 0.000 0.279 150 T C 0.607 175.346 174.700 0.064 0.000 0.941 150 T CA 0.909 63.036 62.100 0.045 0.000 1.192 150 T CB 0.305 69.189 68.868 0.027 0.000 0.883 150 T HN 0.475 nan 8.240 nan 0.000 0.534 151 D N 2.392 122.832 120.400 0.066 0.000 3.059 151 D HA -0.207 4.434 4.640 0.001 0.000 0.220 151 D C 1.204 177.567 176.300 0.106 0.000 1.169 151 D CA 1.301 55.347 54.000 0.076 0.000 0.902 151 D CB -1.248 39.594 40.800 0.071 0.000 1.116 151 D HN 1.130 nan 8.370 nan 0.000 0.417 152 G N -0.339 108.535 108.800 0.124 0.000 2.153 152 G HA2 -0.319 3.642 3.960 0.001 0.000 0.252 152 G HA3 -0.319 3.642 3.960 0.001 0.000 0.252 152 G C 0.188 175.264 174.900 0.293 0.000 0.994 152 G CA 0.579 45.786 45.100 0.178 0.000 0.698 152 G HN 0.424 nan 8.290 nan 0.000 0.521 153 N N -0.827 118.008 118.700 0.225 0.000 2.471 153 N HA 0.695 5.436 4.740 0.001 0.000 0.288 153 N C -0.555 174.944 175.510 -0.019 0.000 1.220 153 N CA -0.732 52.446 53.050 0.214 0.000 0.893 153 N CB 1.641 40.202 38.487 0.122 0.000 1.256 153 N HN 0.309 nan 8.380 nan 0.000 0.534 154 L N 0.966 121.987 121.223 -0.337 0.000 2.280 154 L HA 0.371 4.711 4.340 0.001 0.000 0.287 154 L C -0.557 176.156 176.870 -0.261 0.000 1.023 154 L CA -0.196 54.316 54.840 -0.546 0.000 0.819 154 L CB 0.597 41.946 42.059 -1.182 0.000 1.212 154 L HN 0.286 nan 8.230 nan 0.000 0.420 155 E N 6.112 126.214 120.200 -0.164 0.000 2.055 155 E HA 0.180 4.531 4.350 0.001 0.000 0.274 155 E C 0.788 177.325 176.600 -0.106 0.000 0.949 155 E CA -0.153 56.192 56.400 -0.093 0.000 0.775 155 E CB 1.541 31.213 29.700 -0.048 0.000 1.097 155 E HN 0.785 nan 8.360 nan 0.000 0.404 156 L N 1.467 122.626 121.223 -0.107 0.000 2.141 156 L HA -0.094 4.246 4.340 0.001 0.000 0.209 156 L C 1.334 178.159 176.870 -0.074 0.000 1.094 156 L CA 1.153 55.928 54.840 -0.109 0.000 0.763 156 L CB -0.218 41.767 42.059 -0.122 0.000 0.908 156 L HN 0.400 nan 8.230 nan 0.000 0.437 157 T N -3.297 111.227 114.554 -0.049 0.000 2.930 157 T HA 0.405 4.755 4.350 0.001 0.000 0.290 157 T C -0.167 174.518 174.700 -0.024 0.000 1.052 157 T CA -0.929 61.150 62.100 -0.035 0.000 1.017 157 T CB 2.101 70.955 68.868 -0.023 0.000 1.137 157 T HN -0.073 nan 8.240 nan 0.000 0.511 158 R N 0.585 121.072 120.500 -0.022 0.000 2.502 158 R HA 0.420 4.761 4.340 0.001 0.000 0.292 158 R C -1.053 175.243 176.300 -0.006 0.000 0.998 158 R CA 0.118 56.208 56.100 -0.016 0.000 1.056 158 R CB -0.174 30.116 30.300 -0.017 0.000 0.939 158 R HN 0.542 nan 8.270 nan 0.000 0.411 159 V N 4.381 124.293 119.914 -0.003 0.000 2.577 159 V HA 0.223 4.344 4.120 0.001 0.000 0.303 159 V C -0.122 175.974 176.094 0.003 0.000 1.042 159 V CA -0.793 61.510 62.300 0.005 0.000 0.872 159 V CB 1.904 33.733 31.823 0.011 0.000 0.998 159 V HN 1.012 nan 8.190 nan 0.000 0.423 160 S N 3.098 118.801 115.700 0.005 0.000 2.624 160 S HA 0.240 4.711 4.470 0.001 0.000 0.263 160 S C 1.421 176.025 174.600 0.007 0.000 1.287 160 S CA 0.082 58.284 58.200 0.003 0.000 0.990 160 S CB 1.172 64.374 63.200 0.002 0.000 0.950 160 S HN 0.696 nan 8.310 nan 0.000 0.561 161 S N 2.052 117.756 115.700 0.006 0.000 2.381 161 S HA -0.283 4.187 4.470 0.001 0.000 0.230 161 S C 1.590 176.196 174.600 0.011 0.000 1.052 161 S CA 2.002 60.207 58.200 0.008 0.000 1.068 161 S CB -1.273 61.931 63.200 0.006 0.000 0.918 161 S HN 0.943 nan 8.310 nan 0.000 0.448 162 N N 1.003 119.709 118.700 0.010 0.000 2.575 162 N HA 0.170 4.910 4.740 0.001 0.000 0.192 162 N C 1.102 176.621 175.510 0.015 0.000 1.200 162 N CA 0.428 53.485 53.050 0.012 0.000 0.897 162 N CB -0.167 38.326 38.487 0.010 0.000 0.990 162 N HN 0.524 nan 8.380 nan 0.000 0.449 163 G N -0.107 108.703 108.800 0.017 0.000 2.179 163 G HA2 -0.303 3.657 3.960 0.001 0.000 0.260 163 G HA3 -0.303 3.657 3.960 0.001 0.000 0.260 163 G C -0.071 174.843 174.900 0.022 0.000 0.977 163 G CA 0.143 45.256 45.100 0.021 0.000 0.641 163 G HN 0.412 nan 8.290 nan 0.000 0.533 164 S N 3.175 118.886 115.700 0.018 0.000 2.499 164 S HA 0.515 4.985 4.470 0.001 0.000 0.275 164 S C -1.656 172.955 174.600 0.018 0.000 1.257 164 S CA -0.593 57.619 58.200 0.019 0.000 1.050 164 S CB 1.799 65.007 63.200 0.014 0.000 0.937 164 S HN 0.409 nan 8.310 nan 0.000 0.490 165 P HA 0.146 nan 4.420 nan 0.000 0.275 165 P C -0.980 176.328 177.300 0.014 0.000 1.227 165 P CA -0.515 62.599 63.100 0.023 0.000 0.781 165 P CB 0.593 32.316 31.700 0.038 0.000 0.906 166 Q N 1.038 120.842 119.800 0.006 0.000 2.235 166 Q HA 0.520 4.860 4.340 0.001 0.000 0.256 166 Q C 0.738 176.734 176.000 -0.007 0.000 0.951 166 Q CA -0.508 55.293 55.803 -0.003 0.000 0.890 166 Q CB 1.690 30.422 28.738 -0.009 0.000 1.279 166 Q HN 0.556 nan 8.270 nan 0.000 0.444 167 G N -0.065 108.724 108.800 -0.017 0.000 2.588 167 G HA2 0.292 4.252 3.960 0.001 0.000 0.281 167 G HA3 0.292 4.252 3.960 0.001 0.000 0.281 167 G C -0.313 174.569 174.900 -0.029 0.000 1.236 167 G CA -0.424 44.661 45.100 -0.026 0.000 0.969 167 G HN 0.646 nan 8.290 nan 0.000 0.504 168 S N -1.574 114.105 115.700 -0.035 0.000 3.491 168 S HA -0.165 4.306 4.470 0.001 0.000 0.371 168 S C 0.398 174.979 174.600 -0.032 0.000 0.980 168 S CA 0.994 59.173 58.200 -0.036 0.000 1.204 168 S CB -1.386 61.791 63.200 -0.038 0.000 0.915 168 S HN 1.022 nan 8.310 nan 0.000 0.482 169 S N -0.366 115.317 115.700 -0.030 0.000 2.568 169 S HA 0.843 5.313 4.470 0.001 0.000 0.302 169 S C -0.629 173.947 174.600 -0.040 0.000 1.082 169 S CA -0.310 57.871 58.200 -0.032 0.000 1.009 169 S CB 2.098 65.283 63.200 -0.025 0.000 1.069 169 S HN 0.823 nan 8.310 nan 0.000 0.500 170 V N 2.709 122.593 119.914 -0.049 0.000 2.891 170 V HA 0.879 5.000 4.120 0.001 0.000 0.304 170 V C -0.340 175.710 176.094 -0.072 0.000 1.171 170 V CA 0.417 62.678 62.300 -0.066 0.000 0.943 170 V CB 1.517 33.296 31.823 -0.075 0.000 1.037 170 V HN 1.172 nan 8.190 nan 0.000 0.427 171 G N 5.690 114.440 108.800 -0.085 0.000 2.720 171 G HA2 0.786 4.746 3.960 0.001 0.000 0.295 171 G HA3 0.786 4.746 3.960 0.001 0.000 0.295 171 G C -1.750 173.092 174.900 -0.096 0.000 1.437 171 G CA -0.876 44.174 45.100 -0.084 0.000 0.886 171 G HN 0.804 nan 8.290 nan 0.000 0.509 172 R N -0.458 119.995 120.500 -0.077 0.000 2.774 172 R HA 0.816 5.157 4.340 0.001 0.000 0.272 172 R C -1.145 175.138 176.300 -0.029 0.000 1.000 172 R CA -1.043 55.032 56.100 -0.041 0.000 0.906 172 R CB 2.597 32.897 30.300 -0.000 0.000 1.227 172 R HN 0.869 nan 8.270 nan 0.000 0.468 173 A N 2.198 125.001 122.820 -0.029 0.000 2.375 173 A HA 0.660 4.980 4.320 0.001 0.000 0.295 173 A C -1.375 176.246 177.584 0.061 0.000 1.066 173 A CA -0.605 51.423 52.037 -0.014 0.000 0.722 173 A CB 0.921 19.870 19.000 -0.084 0.000 1.206 173 A HN 0.406 nan 8.150 nan 0.000 0.435 174 L N 1.773 123.064 121.223 0.113 0.000 2.342 174 L HA 0.589 4.929 4.340 0.001 0.000 0.271 174 L C -0.233 176.753 176.870 0.193 0.000 1.008 174 L CA -0.417 54.504 54.840 0.135 0.000 0.818 174 L CB 1.431 43.508 42.059 0.030 0.000 1.296 174 L HN 0.693 nan 8.230 nan 0.000 0.427 175 F N 0.802 120.771 119.950 0.032 0.000 2.484 175 F HA 0.060 4.587 4.527 0.001 0.000 0.360 175 F C 1.121 176.889 175.800 -0.054 0.000 1.101 175 F CA 0.092 57.992 58.000 -0.167 0.000 1.251 175 F CB 0.491 39.162 39.000 -0.549 0.000 1.132 175 F HN 0.496 nan 8.300 nan 0.000 0.570 176 Y N 4.448 124.213 120.300 -0.891 0.000 2.114 176 Y HA -0.062 4.489 4.550 0.001 0.000 0.282 176 Y C 1.246 176.900 175.900 -0.410 0.000 1.165 176 Y CA 1.592 59.338 58.100 -0.590 0.000 1.148 176 Y CB -0.575 37.528 38.460 -0.594 0.000 0.972 176 Y HN 0.575 nan 8.280 nan 0.000 0.504 177 A N 0.963 123.552 122.820 -0.385 0.000 2.363 177 A HA 0.385 4.705 4.320 0.001 0.000 0.270 177 A C -2.409 175.258 177.584 0.137 0.000 1.121 177 A CA -1.394 50.633 52.037 -0.018 0.000 0.800 177 A CB -0.321 18.805 19.000 0.210 0.000 1.052 177 A HN 0.183 nan 8.150 nan 0.000 0.493 178 P HA 0.312 nan 4.420 nan 0.000 0.272 178 P C -0.857 176.714 177.300 0.453 0.000 1.223 178 P CA -0.147 63.087 63.100 0.222 0.000 0.784 178 P CB 0.763 32.531 31.700 0.113 0.000 0.923 179 V N 1.951 122.139 119.914 0.456 0.000 2.495 179 V HA 0.219 4.340 4.120 0.001 0.000 0.298 179 V C -0.077 176.179 176.094 0.269 0.000 1.031 179 V CA -0.509 62.026 62.300 0.392 0.000 0.871 179 V CB 1.148 33.132 31.823 0.269 0.000 0.988 179 V HN 0.572 nan 8.190 nan 0.000 0.432 180 H N 4.928 123.894 119.070 -0.174 0.000 2.705 180 H HA 0.374 4.931 4.556 0.001 0.000 0.291 180 H C 0.883 176.048 175.328 -0.272 0.000 1.085 180 H CA -0.505 55.080 56.048 -0.771 0.000 1.357 180 H CB 1.071 30.175 29.762 -1.096 0.000 1.419 180 H HN 0.784 nan 8.280 nan 0.000 0.462 181 I N 1.676 122.203 120.570 -0.070 0.000 3.956 181 I HA 0.301 4.472 4.170 0.001 0.000 0.333 181 I C -0.307 175.842 176.117 0.054 0.000 1.302 181 I CA -0.296 61.032 61.300 0.048 0.000 1.122 181 I CB 0.437 38.541 38.000 0.172 0.000 1.013 181 I HN 0.342 nan 8.210 nan 0.000 0.405 182 W N 1.518 122.625 121.300 -0.321 0.000 3.256 182 W HA 0.634 5.294 4.660 0.000 0.000 0.324 182 W C -1.634 174.602 176.519 -0.473 0.000 1.196 182 W CA -0.375 56.812 57.345 -0.262 0.000 1.206 182 W CB 1.464 30.869 29.460 -0.092 0.000 1.385 182 W HN -0.155 nan 8.180 nan 0.000 0.522 183 E N 1.694 121.057 120.200 -1.396 0.000 2.352 183 E HA 0.159 4.509 4.350 0.001 0.000 0.280 183 E C 0.678 176.305 176.600 -1.622 0.000 0.930 183 E CA 0.287 55.949 56.400 -1.230 0.000 0.765 183 E CB 2.359 31.618 29.700 -0.734 0.000 1.219 183 E HN 0.548 nan 8.360 nan 0.000 0.434 184 S N 1.430 116.367 115.700 -1.271 0.000 2.402 184 S HA -0.204 4.266 4.470 0.001 0.000 0.233 184 S C 1.395 175.768 174.600 -0.377 0.000 1.030 184 S CA 1.865 59.645 58.200 -0.700 0.000 1.003 184 S CB -0.258 62.849 63.200 -0.154 0.000 0.813 184 S HN 0.409 nan 8.310 nan 0.000 0.477 185 S N 0.823 116.327 115.700 -0.327 0.000 2.572 185 S HA 0.658 5.128 4.470 0.001 0.000 0.228 185 S C 0.496 174.972 174.600 -0.207 0.000 0.963 185 S CA -0.199 57.883 58.200 -0.197 0.000 0.939 185 S CB -0.174 62.953 63.200 -0.122 0.000 0.804 185 S HN 0.728 nan 8.310 nan 0.000 0.480 186 A N 1.622 124.254 122.820 -0.313 0.000 2.450 186 A HA 0.545 4.865 4.320 0.001 0.000 0.255 186 A C 1.235 178.723 177.584 -0.161 0.000 1.096 186 A CA -0.199 51.689 52.037 -0.248 0.000 0.778 186 A CB 0.340 19.139 19.000 -0.335 0.000 1.031 186 A HN 0.972 nan 8.150 nan 0.000 0.494 187 V N 1.300 121.150 119.914 -0.107 0.000 3.307 187 V HA 0.359 4.479 4.120 0.001 0.000 0.253 187 V C 0.625 176.682 176.094 -0.060 0.000 1.149 187 V CA 0.902 63.160 62.300 -0.070 0.000 1.112 187 V CB -0.491 31.298 31.823 -0.057 0.000 0.777 187 V HN 1.053 nan 8.190 nan 0.000 0.464 188 V N 0.181 120.052 119.914 -0.070 0.000 2.817 188 V HA 0.869 4.990 4.120 0.001 0.000 0.303 188 V C -0.899 175.160 176.094 -0.058 0.000 1.151 188 V CA 0.127 62.390 62.300 -0.061 0.000 0.929 188 V CB 1.474 33.258 31.823 -0.066 0.000 1.030 188 V HN 0.797 nan 8.190 nan 0.000 0.427 189 A N 4.866 127.669 122.820 -0.028 0.000 2.355 189 A HA 1.038 5.358 4.320 0.001 0.000 0.317 189 A C -0.266 177.342 177.584 0.040 0.000 1.094 189 A CA 0.104 52.152 52.037 0.017 0.000 0.764 189 A CB 1.914 20.957 19.000 0.072 0.000 1.230 189 A HN 1.976 nan 8.150 nan 0.000 0.448 190 S N 0.423 116.158 115.700 0.058 0.000 2.596 190 S HA 0.900 5.370 4.470 0.001 0.000 0.270 190 S C -0.847 173.820 174.600 0.111 0.000 1.155 190 S CA -0.630 57.579 58.200 0.015 0.000 0.827 190 S CB 1.316 64.458 63.200 -0.096 0.000 1.130 190 S HN 1.891 nan 8.310 nan 0.000 0.467 191 F N -1.113 118.854 119.950 0.029 0.000 2.668 191 F HA 0.906 5.433 4.527 0.001 0.000 0.309 191 F C -1.306 174.425 175.800 -0.115 0.000 1.117 191 F CA -0.849 57.075 58.000 -0.128 0.000 0.951 191 F CB 1.272 40.249 39.000 -0.037 0.000 1.323 191 F HN 0.945 nan 8.300 nan 0.000 0.451 192 E N 1.907 122.123 120.200 0.025 0.000 2.321 192 E HA 0.814 5.165 4.350 0.001 0.000 0.278 192 E C -2.059 174.548 176.600 0.013 0.000 0.902 192 E CA -1.300 55.118 56.400 0.030 0.000 0.758 192 E CB 2.179 31.841 29.700 -0.064 0.000 1.213 192 E HN 1.182 nan 8.360 nan 0.000 0.426 193 A N 2.168 125.057 122.820 0.114 0.000 2.435 193 A HA 0.825 5.145 4.320 0.001 0.000 0.304 193 A C -0.866 176.797 177.584 0.133 0.000 1.064 193 A CA -0.645 51.466 52.037 0.123 0.000 0.727 193 A CB 2.288 21.234 19.000 -0.089 0.000 1.284 193 A HN 0.539 nan 8.150 nan 0.000 0.415 194 T N 1.571 116.275 114.554 0.250 0.000 2.952 194 T HA 0.695 5.046 4.350 0.001 0.000 0.305 194 T C -1.172 173.770 174.700 0.403 0.000 1.064 194 T CA -0.184 62.024 62.100 0.179 0.000 1.008 194 T CB 0.881 69.852 68.868 0.172 0.000 1.078 194 T HN 1.107 nan 8.240 nan 0.000 0.459 195 F N -0.556 119.466 119.950 0.120 0.000 2.619 195 F HA 0.802 5.329 4.527 0.001 0.000 0.308 195 F C -0.354 175.540 175.800 0.156 0.000 1.097 195 F CA -1.119 57.008 58.000 0.212 0.000 0.953 195 F CB 1.116 40.215 39.000 0.166 0.000 1.287 195 F HN 0.539 nan 8.300 nan 0.000 0.446 196 T N 0.662 115.421 114.554 0.341 0.000 2.855 196 T HA 0.836 5.186 4.350 0.001 0.000 0.281 196 T C -0.996 173.885 174.700 0.301 0.000 1.007 196 T CA -0.561 61.603 62.100 0.108 0.000 1.009 196 T CB 1.620 70.501 68.868 0.023 0.000 0.983 196 T HN 0.957 nan 8.240 nan 0.000 0.455 197 F N 0.971 121.017 119.950 0.160 0.000 2.629 197 F HA 0.864 5.391 4.527 0.001 0.000 0.316 197 F C -1.813 174.092 175.800 0.176 0.000 1.081 197 F CA -1.944 56.178 58.000 0.202 0.000 0.954 197 F CB 1.480 40.642 39.000 0.270 0.000 1.337 197 F HN 0.602 nan 8.300 nan 0.000 0.474 198 L N 3.306 124.729 121.223 0.333 0.000 2.415 198 L HA 0.597 4.938 4.340 0.001 0.000 0.268 198 L C -1.580 175.479 176.870 0.316 0.000 0.984 198 L CA -0.867 54.122 54.840 0.249 0.000 0.853 198 L CB 1.117 43.266 42.059 0.150 0.000 1.215 198 L HN 0.701 nan 8.230 nan 0.000 0.419 199 I N 4.942 125.748 120.570 0.392 0.000 2.312 199 I HA 0.430 4.601 4.170 0.001 0.000 0.290 199 I C -0.191 176.043 176.117 0.195 0.000 1.008 199 I CA -0.424 61.059 61.300 0.305 0.000 1.226 199 I CB 1.239 39.462 38.000 0.372 0.000 1.371 199 I HN 0.547 nan 8.210 nan 0.000 0.468 200 K N 4.542 125.025 120.400 0.137 0.000 2.427 200 K HA 0.642 4.962 4.320 0.001 0.000 0.252 200 K C -1.359 175.287 176.600 0.077 0.000 0.931 200 K CA -0.428 55.913 56.287 0.091 0.000 0.793 200 K CB 2.174 34.721 32.500 0.077 0.000 1.211 200 K HN 0.534 nan 8.250 nan 0.000 0.426 201 S N 3.117 118.852 115.700 0.060 0.000 2.536 201 S HA 0.461 4.932 4.470 0.001 0.000 0.271 201 S C -2.239 172.388 174.600 0.044 0.000 1.134 201 S CA -1.326 56.910 58.200 0.061 0.000 0.897 201 S CB 1.476 64.725 63.200 0.081 0.000 1.094 201 S HN 0.583 nan 8.310 nan 0.000 0.473 202 P HA 0.148 nan 4.420 nan 0.000 0.236 202 P C -0.441 176.881 177.300 0.037 0.000 1.177 202 P CA 0.421 63.541 63.100 0.033 0.000 0.773 202 P CB -0.029 31.690 31.700 0.031 0.000 0.878 203 D N -0.468 119.968 120.400 0.061 0.000 2.294 203 D HA 0.144 4.784 4.640 0.001 0.000 0.250 203 D C 1.105 177.420 176.300 0.024 0.000 1.058 203 D CA -0.426 53.621 54.000 0.079 0.000 0.950 203 D CB 1.315 42.220 40.800 0.176 0.000 1.158 203 D HN -0.157 nan 8.370 nan 0.000 0.453 204 S N -0.425 115.249 115.700 -0.043 0.000 2.453 204 S HA -0.072 4.399 4.470 0.001 0.000 0.231 204 S C 0.463 174.825 174.600 -0.397 0.000 1.005 204 S CA 0.581 58.633 58.200 -0.246 0.000 0.949 204 S CB -0.062 62.914 63.200 -0.375 0.000 0.774 204 S HN 0.368 nan 8.310 nan 0.000 0.510 205 H N 1.335 120.459 119.070 0.090 0.000 2.645 205 H HA 0.327 4.883 4.556 0.001 0.000 0.257 205 H C -2.763 172.653 175.328 0.147 0.000 1.269 205 H CA -2.121 53.953 56.048 0.042 0.000 1.409 205 H CB 0.452 30.156 29.762 -0.096 0.000 1.434 205 H HN 0.281 nan 8.280 nan 0.000 0.505 206 P HA 0.434 nan 4.420 nan 0.000 0.276 206 P C -0.529 176.924 177.300 0.254 0.000 1.252 206 P CA -0.383 62.838 63.100 0.201 0.000 0.802 206 P CB 1.909 33.681 31.700 0.119 0.000 1.035 207 A N 0.643 123.591 122.820 0.214 0.000 2.608 207 A HA 0.417 4.737 4.320 0.001 0.000 0.292 207 A C -0.126 177.527 177.584 0.115 0.000 1.066 207 A CA -0.457 51.687 52.037 0.178 0.000 0.676 207 A CB 0.741 19.786 19.000 0.075 0.000 1.277 207 A HN 0.477 nan 8.150 nan 0.000 0.413 208 D N -0.273 120.179 120.400 0.086 0.000 2.454 208 D HA 0.405 5.045 4.640 0.001 0.000 0.219 208 D C 0.761 177.126 176.300 0.108 0.000 1.081 208 D CA 1.524 55.583 54.000 0.098 0.000 0.867 208 D CB 1.376 42.205 40.800 0.049 0.000 1.054 208 D HN 1.275 nan 8.370 nan 0.000 0.500 209 G N 0.553 109.404 108.800 0.085 0.000 2.369 209 G HA2 0.189 4.149 3.960 0.001 0.000 0.307 209 G HA3 0.189 4.149 3.960 0.001 0.000 0.307 209 G C -1.771 173.140 174.900 0.018 0.000 1.327 209 G CA -0.893 44.253 45.100 0.078 0.000 0.963 209 G HN 0.015 nan 8.290 nan 0.000 0.590 210 I N 0.278 120.833 120.570 -0.024 0.000 2.689 210 I HA 0.748 4.918 4.170 0.001 0.000 0.299 210 I C 0.263 176.338 176.117 -0.070 0.000 1.059 210 I CA -1.013 60.241 61.300 -0.077 0.000 1.055 210 I CB 2.229 40.158 38.000 -0.117 0.000 1.243 210 I HN 1.078 nan 8.210 nan 0.000 0.425 211 A N 4.462 127.237 122.820 -0.075 0.000 2.449 211 A HA 0.686 5.006 4.320 0.001 0.000 0.302 211 A C -1.470 176.123 177.584 0.016 0.000 1.048 211 A CA -0.400 51.640 52.037 0.005 0.000 0.708 211 A CB 1.389 20.392 19.000 0.003 0.000 1.274 211 A HN 0.559 nan 8.150 nan 0.000 0.410 212 F N 3.419 123.360 119.950 -0.016 0.000 2.408 212 F HA 0.749 5.277 4.527 0.001 0.000 0.344 212 F C -0.764 175.109 175.800 0.122 0.000 1.112 212 F CA -1.229 56.734 58.000 -0.061 0.000 1.096 212 F CB 0.655 39.722 39.000 0.111 0.000 1.129 212 F HN 0.589 nan 8.300 nan 0.000 0.486 213 F N 5.149 124.519 119.950 -0.967 0.000 2.629 213 F HA 0.830 5.357 4.527 0.001 0.000 0.316 213 F C -1.958 173.388 175.800 -0.758 0.000 1.081 213 F CA -1.793 55.799 58.000 -0.681 0.000 0.954 213 F CB 1.186 39.952 39.000 -0.391 0.000 1.337 213 F HN 0.282 nan 8.300 nan 0.000 0.474 214 I N 2.318 122.695 120.570 -0.321 0.000 2.533 214 I HA 0.630 4.800 4.170 0.001 0.000 0.290 214 I C -0.707 175.409 176.117 -0.002 0.000 1.056 214 I CA -0.535 60.591 61.300 -0.289 0.000 1.057 214 I CB 2.187 40.066 38.000 -0.203 0.000 1.240 214 I HN 0.928 nan 8.210 nan 0.000 0.423 215 S N 3.866 119.576 115.700 0.017 0.000 2.720 215 S HA 0.513 4.983 4.470 0.001 0.000 0.287 215 S C -0.987 173.650 174.600 0.061 0.000 1.168 215 S CA -1.124 57.133 58.200 0.096 0.000 0.832 215 S CB 1.460 64.785 63.200 0.207 0.000 1.166 215 S HN 0.639 nan 8.310 nan 0.000 0.493 216 N N 0.931 119.667 118.700 0.060 0.000 2.416 216 N HA 0.064 4.804 4.740 0.001 0.000 0.246 216 N C 1.699 177.238 175.510 0.048 0.000 1.260 216 N CA 0.033 53.117 53.050 0.057 0.000 0.897 216 N CB 0.197 38.709 38.487 0.042 0.000 1.110 216 N HN 0.903 nan 8.380 nan 0.000 0.439 217 I N -2.031 118.567 120.570 0.048 0.000 2.335 217 I HA -0.234 3.937 4.170 0.001 0.000 0.251 217 I C 0.681 176.786 176.117 -0.019 0.000 1.129 217 I CA 1.591 62.899 61.300 0.013 0.000 1.402 217 I CB -0.439 37.562 38.000 0.001 0.000 1.069 217 I HN 0.429 nan 8.210 nan 0.000 0.424 218 D N 1.298 121.690 120.400 -0.015 0.000 2.395 218 D HA 0.059 4.700 4.640 0.001 0.000 0.226 218 D C 0.720 177.009 176.300 -0.019 0.000 1.146 218 D CA -0.168 53.815 54.000 -0.028 0.000 0.830 218 D CB -0.135 40.646 40.800 -0.031 0.000 0.958 218 D HN 0.282 nan 8.370 nan 0.000 0.501 219 S N 0.494 116.194 115.700 0.000 0.000 2.560 219 S HA 0.301 4.772 4.470 0.001 0.000 0.284 219 S C 0.173 174.759 174.600 -0.025 0.000 1.327 219 S CA -0.277 57.920 58.200 -0.006 0.000 1.055 219 S CB 0.316 63.539 63.200 0.039 0.000 0.868 219 S HN 0.448 nan 8.310 nan 0.000 0.506 220 S N 4.157 119.821 115.700 -0.060 0.000 2.627 220 S HA 0.578 5.048 4.470 0.001 0.000 0.283 220 S C -0.475 174.056 174.600 -0.116 0.000 1.127 220 S CA -1.051 57.106 58.200 -0.070 0.000 0.863 220 S CB 0.600 63.767 63.200 -0.055 0.000 1.121 220 S HN 0.690 nan 8.310 nan 0.000 0.479 221 I N 2.350 122.849 120.570 -0.118 0.000 2.662 221 I HA 0.179 4.350 4.170 0.001 0.000 0.285 221 I C -2.141 173.905 176.117 -0.118 0.000 1.161 221 I CA -1.337 59.874 61.300 -0.147 0.000 1.415 221 I CB -0.051 37.875 38.000 -0.124 0.000 1.385 221 I HN 0.458 nan 8.210 nan 0.000 0.552 222 P HA 0.085 nan 4.420 nan 0.000 0.271 222 P C -0.662 176.598 177.300 -0.067 0.000 1.218 222 P CA -0.287 62.760 63.100 -0.088 0.000 0.780 222 P CB 0.509 32.156 31.700 -0.088 0.000 0.901 223 S N 1.694 117.366 115.700 -0.047 0.000 2.546 223 S HA 0.314 4.784 4.470 0.001 0.000 0.290 223 S C 1.377 175.957 174.600 -0.033 0.000 1.290 223 S CA 0.732 58.909 58.200 -0.038 0.000 1.069 223 S CB -0.553 62.629 63.200 -0.029 0.000 0.846 223 S HN 0.945 nan 8.310 nan 0.000 0.495 224 G N 2.335 111.114 108.800 -0.034 0.000 2.221 224 G HA2 -0.289 3.672 3.960 0.001 0.000 0.265 224 G HA3 -0.289 3.672 3.960 0.001 0.000 0.265 224 G C 0.424 175.307 174.900 -0.027 0.000 1.041 224 G CA 0.255 45.338 45.100 -0.028 0.000 0.807 224 G HN 1.138 nan 8.290 nan 0.000 0.502 225 S N -0.704 114.971 115.700 -0.042 0.000 2.622 225 S HA 0.432 4.903 4.470 0.001 0.000 0.236 225 S C 1.128 175.700 174.600 -0.047 0.000 0.956 225 S CA 0.668 58.843 58.200 -0.043 0.000 0.971 225 S CB 0.134 63.286 63.200 -0.080 0.000 0.782 225 S HN 1.307 nan 8.310 nan 0.000 0.468 226 T N -1.413 113.117 114.554 -0.040 0.000 2.698 226 T HA 0.625 4.975 4.350 0.001 0.000 0.295 226 T C 1.338 176.022 174.700 -0.027 0.000 1.007 226 T CA 0.014 62.091 62.100 -0.039 0.000 0.980 226 T CB -0.060 68.786 68.868 -0.037 0.000 1.036 226 T HN 1.150 nan 8.240 nan 0.000 0.526 227 G N 1.725 110.510 108.800 -0.026 0.000 2.583 227 G HA2 -0.409 3.552 3.960 0.001 0.000 0.292 227 G HA3 -0.409 3.552 3.960 0.001 0.000 0.292 227 G C 0.881 175.780 174.900 -0.003 0.000 1.203 227 G CA 1.023 46.109 45.100 -0.024 0.000 0.987 227 G HN 1.242 nan 8.290 nan 0.000 0.554 228 R N 0.747 121.250 120.500 0.005 0.000 2.241 228 R HA 0.134 4.475 4.340 0.001 0.000 0.224 228 R C 2.296 178.638 176.300 0.070 0.000 1.101 228 R CA 1.927 58.053 56.100 0.044 0.000 0.995 228 R CB -0.416 29.912 30.300 0.047 0.000 0.870 228 R HN 0.513 nan 8.270 nan 0.000 0.463 229 L N 1.155 122.413 121.223 0.059 0.000 2.591 229 L HA 0.170 4.511 4.340 0.001 0.000 0.228 229 L C 0.705 177.621 176.870 0.076 0.000 1.133 229 L CA 0.017 54.923 54.840 0.111 0.000 0.880 229 L CB -0.229 41.883 42.059 0.089 0.000 1.033 229 L HN 0.206 nan 8.230 nan 0.000 0.450 230 L N 0.424 121.657 121.223 0.017 0.000 4.137 230 L HA -0.316 4.025 4.340 0.001 0.000 0.421 230 L C 1.226 178.004 176.870 -0.153 0.000 1.162 230 L CA 0.431 55.243 54.840 -0.047 0.000 0.978 230 L CB -2.369 39.682 42.059 -0.013 0.000 1.957 230 L HN 0.572 nan 8.230 nan 0.000 0.978 231 G N -1.091 107.616 108.800 -0.156 0.000 2.155 231 G HA2 -0.329 3.631 3.960 0.001 0.000 0.257 231 G HA3 -0.329 3.631 3.960 0.001 0.000 0.257 231 G C 0.638 175.306 174.900 -0.386 0.000 0.983 231 G CA 0.611 45.575 45.100 -0.225 0.000 0.676 231 G HN 0.446 nan 8.290 nan 0.000 0.528 232 L N -2.350 118.585 121.223 -0.480 0.000 2.547 232 L HA 0.466 4.807 4.340 0.001 0.000 0.218 232 L C 0.640 176.966 176.870 -0.907 0.000 1.048 232 L CA 0.124 54.444 54.840 -0.865 0.000 0.859 232 L CB 0.199 41.508 42.059 -1.250 0.000 1.128 232 L HN 0.116 nan 8.230 nan 0.000 0.483 233 F N 0.323 120.193 119.950 -0.133 0.000 2.522 233 F HA 0.397 4.924 4.527 0.001 0.000 0.324 233 F C -1.579 174.176 175.800 -0.075 0.000 1.077 233 F CA -2.266 55.679 58.000 -0.091 0.000 0.944 233 F CB 0.496 39.455 39.000 -0.068 0.000 1.175 233 F HN -0.278 nan 8.300 nan 0.000 0.468 234 P HA 0.003 nan 4.420 nan 0.000 0.227 234 P C -0.737 176.593 177.300 0.050 0.000 1.161 234 P CA 1.028 64.157 63.100 0.048 0.000 0.788 234 P CB 0.275 31.993 31.700 0.030 0.000 0.822 235 D N -2.102 118.342 120.400 0.074 0.000 2.677 235 D HA 0.429 5.070 4.640 0.001 0.000 0.298 235 D C -0.520 175.787 176.300 0.012 0.000 1.250 235 D CA -0.961 53.059 54.000 0.033 0.000 0.888 235 D CB -0.017 40.790 40.800 0.011 0.000 1.397 235 D HN -0.170 nan 8.370 nan 0.000 0.461 236 A N -0.198 122.611 122.820 -0.018 0.000 2.532 236 A HA 0.289 4.610 4.320 0.001 0.000 0.273 236 A C -0.058 177.476 177.584 -0.084 0.000 1.342 236 A CA -0.406 51.598 52.037 -0.054 0.000 0.929 236 A CB -1.418 17.563 19.000 -0.031 0.000 1.051 236 A HN 0.454 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.650 118.700 -0.083 0.000 1.763 237 N HA 0.000 4.740 4.740 0.001 0.000 0.220 237 N CA 0.000 53.000 53.050 -0.083 0.000 0.885 237 N CB 0.000 38.456 38.487 -0.051 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667