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 5cna_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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 D N 0.999 121.390 120.400 -0.014 0.000 2.388 2 D HA 0.567 5.207 4.640 0.000 0.000 0.254 2 D C -0.689 175.615 176.300 0.007 0.000 1.111 2 D CA 0.368 54.355 54.000 -0.022 0.000 0.993 2 D CB 1.103 41.859 40.800 -0.075 0.000 1.118 2 D HN 0.317 nan 8.370 nan 0.000 0.502 3 T N 1.425 115.993 114.554 0.022 0.000 2.770 3 T HA 0.414 4.764 4.350 0.000 0.000 0.297 3 T C 0.026 174.753 174.700 0.045 0.000 0.997 3 T CA -0.522 61.611 62.100 0.056 0.000 0.949 3 T CB 0.327 69.239 68.868 0.075 0.000 0.941 3 T HN 0.109 nan 8.240 nan 0.000 0.457 4 I N 3.757 124.358 120.570 0.053 0.000 2.406 4 I HA 0.444 4.614 4.170 0.000 0.000 0.290 4 I C -0.399 175.793 176.117 0.124 0.000 0.999 4 I CA -0.878 60.434 61.300 0.019 0.000 1.124 4 I CB 1.979 39.840 38.000 -0.231 0.000 1.289 4 I HN 0.281 nan 8.210 nan 0.000 0.441 5 V N 5.717 125.702 119.914 0.119 0.000 2.407 5 V HA 0.783 4.903 4.120 0.000 0.000 0.291 5 V C 0.064 176.257 176.094 0.164 0.000 1.018 5 V CA -0.322 62.073 62.300 0.158 0.000 0.842 5 V CB 1.653 33.562 31.823 0.144 0.000 0.996 5 V HN 0.907 nan 8.190 nan 0.000 0.426 6 A N 4.585 127.530 122.820 0.209 0.000 2.515 6 A HA 0.913 5.233 4.320 0.000 0.000 0.296 6 A C -1.372 176.359 177.584 0.246 0.000 1.094 6 A CA -0.598 51.567 52.037 0.213 0.000 0.718 6 A CB 2.300 21.402 19.000 0.171 0.000 1.307 6 A HN 0.562 nan 8.150 nan 0.000 0.408 7 V N 2.419 122.504 119.914 0.284 0.000 2.326 7 V HA 0.338 4.458 4.120 0.000 0.000 0.281 7 V C -0.146 176.053 176.094 0.174 0.000 1.015 7 V CA -0.346 62.103 62.300 0.248 0.000 0.823 7 V CB 1.032 33.052 31.823 0.328 0.000 1.009 7 V HN 0.994 nan 8.190 nan 0.000 0.436 8 E N 5.389 125.649 120.200 0.100 0.000 2.242 8 E HA 0.642 4.992 4.350 0.000 0.000 0.275 8 E C -1.290 175.253 176.600 -0.096 0.000 1.002 8 E CA -0.924 55.495 56.400 0.033 0.000 0.841 8 E CB 1.808 31.541 29.700 0.054 0.000 1.109 8 E HN 0.360 nan 8.360 nan 0.000 0.394 9 L N 2.924 124.047 121.223 -0.167 0.000 2.387 9 L HA 0.226 4.566 4.340 0.000 0.000 0.259 9 L C -0.769 176.061 176.870 -0.067 0.000 1.050 9 L CA -0.348 54.253 54.840 -0.398 0.000 0.922 9 L CB 0.857 42.554 42.059 -0.603 0.000 1.280 9 L HN 0.596 nan 8.230 nan 0.000 0.449 10 D N 0.572 120.928 120.400 -0.073 0.000 2.365 10 D HA 0.127 4.768 4.640 0.000 0.000 0.237 10 D C 1.291 177.660 176.300 0.114 0.000 1.190 10 D CA 0.058 54.017 54.000 -0.067 0.000 0.867 10 D CB 1.306 41.868 40.800 -0.397 0.000 1.050 10 D HN 0.560 nan 8.370 nan 0.000 0.491 11 T N 1.121 115.814 114.554 0.232 0.000 3.067 11 T HA -0.003 4.347 4.350 0.000 0.000 0.257 11 T C 0.641 175.468 174.700 0.212 0.000 1.105 11 T CA 0.248 62.501 62.100 0.254 0.000 1.104 11 T CB -0.129 68.882 68.868 0.238 0.000 0.925 11 T HN 0.358 nan 8.240 nan 0.000 0.498 12 Y N 3.457 123.749 120.300 -0.013 0.000 2.331 12 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 12 Y C -2.822 173.112 175.900 0.056 0.000 0.960 12 Y CA -3.010 55.008 58.100 -0.138 0.000 1.130 12 Y CB 2.044 40.370 38.460 -0.222 0.000 1.164 12 Y HN -0.064 nan 8.280 nan 0.000 0.458 13 P HA 0.139 nan 4.420 nan 0.000 0.276 13 P C -1.403 175.816 177.300 -0.136 0.000 1.264 13 P CA -0.025 63.027 63.100 -0.081 0.000 0.769 13 P CB 0.538 32.165 31.700 -0.120 0.000 0.840 14 N N 1.694 120.424 118.700 0.050 0.000 3.044 14 N HA 0.077 4.818 4.740 0.000 0.000 0.254 14 N C 1.524 177.041 175.510 0.011 0.000 1.253 14 N CA -0.288 52.816 53.050 0.090 0.000 0.944 14 N CB 0.424 39.000 38.487 0.148 0.000 1.217 14 N HN 0.350 nan 8.380 nan 0.000 0.498 15 T N -2.233 112.301 114.554 -0.034 0.000 2.737 15 T HA -0.237 4.113 4.350 0.000 0.000 0.269 15 T C 1.281 175.958 174.700 -0.037 0.000 1.040 15 T CA 1.191 63.255 62.100 -0.061 0.000 1.142 15 T CB -0.037 68.792 68.868 -0.064 0.000 0.861 15 T HN 0.264 nan 8.240 nan 0.000 0.456 16 D N 1.759 122.153 120.400 -0.010 0.000 2.263 16 D HA -0.024 4.616 4.640 0.000 0.000 0.208 16 D C 1.691 177.984 176.300 -0.012 0.000 0.971 16 D CA 1.228 55.224 54.000 -0.006 0.000 0.867 16 D CB -0.104 40.703 40.800 0.010 0.000 0.929 16 D HN 0.744 nan 8.370 nan 0.000 0.492 17 I N -4.423 116.141 120.570 -0.011 0.000 3.914 17 I HA 0.419 4.589 4.170 0.000 0.000 0.333 17 I C 1.060 177.153 176.117 -0.040 0.000 1.449 17 I CA -0.050 61.237 61.300 -0.022 0.000 1.135 17 I CB 0.647 38.640 38.000 -0.012 0.000 1.073 17 I HN -0.087 nan 8.210 nan 0.000 0.401 18 G N 0.665 109.434 108.800 -0.051 0.000 2.176 18 G HA2 -0.220 3.741 3.960 0.000 0.000 0.232 18 G HA3 -0.220 3.741 3.960 0.000 0.000 0.232 18 G C -0.313 174.520 174.900 -0.111 0.000 0.986 18 G CA -0.120 44.936 45.100 -0.074 0.000 0.643 18 G HN 0.452 nan 8.290 nan 0.000 0.522 19 D N 1.727 122.060 120.400 -0.111 0.000 2.382 19 D HA 0.455 5.095 4.640 0.000 0.000 0.245 19 D C -1.644 174.431 176.300 -0.375 0.000 1.120 19 D CA -0.996 52.871 54.000 -0.220 0.000 0.890 19 D CB 0.790 41.546 40.800 -0.073 0.000 1.201 19 D HN 0.111 nan 8.370 nan 0.000 0.433 20 P HA -0.028 nan 4.420 nan 0.000 0.269 20 P C 0.201 177.073 177.300 -0.714 0.000 1.205 20 P CA 0.201 62.817 63.100 -0.806 0.000 0.780 20 P CB 0.453 31.460 31.700 -1.155 0.000 0.858 21 S N -0.029 115.270 115.700 -0.669 0.000 2.754 21 S HA 0.106 4.576 4.470 0.000 0.000 0.223 21 S C -0.179 174.314 174.600 -0.179 0.000 0.951 21 S CA 0.153 58.160 58.200 -0.321 0.000 0.954 21 S CB -1.057 62.053 63.200 -0.149 0.000 0.780 21 S HN 0.425 nan 8.310 nan 0.000 0.509 22 Y N -2.277 118.047 120.300 0.041 0.000 2.588 22 Y HA 0.664 5.215 4.550 0.000 0.000 0.343 22 Y C -3.433 172.632 175.900 0.275 0.000 1.065 22 Y CA -4.052 54.107 58.100 0.099 0.000 1.038 22 Y CB -0.453 38.050 38.460 0.071 0.000 1.297 22 Y HN -0.248 nan 8.280 nan 0.000 0.467 23 P HA 0.045 nan 4.420 nan 0.000 0.264 23 P C -0.723 177.009 177.300 0.720 0.000 1.173 23 P CA 1.138 64.519 63.100 0.469 0.000 0.761 23 P CB 0.135 31.944 31.700 0.181 0.000 0.794 24 H N 0.596 119.993 119.070 0.544 0.000 2.981 24 H HA 0.569 5.125 4.556 0.000 0.000 0.327 24 H C -1.371 174.145 175.328 0.313 0.000 1.342 24 H CA -0.934 55.396 56.048 0.471 0.000 1.123 24 H CB 0.368 30.333 29.762 0.338 0.000 1.851 24 H HN 0.065 nan 8.280 nan 0.000 0.531 25 I N 0.346 121.040 120.570 0.206 0.000 2.562 25 I HA 0.644 4.814 4.170 0.000 0.000 0.301 25 I C 0.560 176.748 176.117 0.117 0.000 1.003 25 I CA 0.244 61.536 61.300 -0.013 0.000 1.127 25 I CB 1.992 39.930 38.000 -0.103 0.000 1.304 25 I HN 0.914 nan 8.210 nan 0.000 0.446 26 G N 5.327 114.173 108.800 0.077 0.000 2.692 26 G HA2 0.686 4.646 3.960 0.000 0.000 0.291 26 G HA3 0.686 4.646 3.960 0.000 0.000 0.291 26 G C -1.613 173.340 174.900 0.088 0.000 1.423 26 G CA -0.465 44.700 45.100 0.108 0.000 0.843 26 G HN 0.401 nan 8.290 nan 0.000 0.486 27 I N 1.560 122.167 120.570 0.062 0.000 2.382 27 I HA 0.269 4.439 4.170 0.000 0.000 0.286 27 I C -1.131 174.991 176.117 0.009 0.000 1.002 27 I CA -0.774 60.570 61.300 0.074 0.000 1.135 27 I CB 1.901 39.953 38.000 0.086 0.000 1.288 27 I HN 0.224 nan 8.210 nan 0.000 0.448 28 D N 7.910 128.360 120.400 0.083 0.000 2.303 28 D HA 0.395 5.035 4.640 0.000 0.000 0.236 28 D C -0.276 176.097 176.300 0.122 0.000 1.068 28 D CA -0.202 53.841 54.000 0.071 0.000 0.830 28 D CB 2.349 43.256 40.800 0.178 0.000 1.109 28 D HN 0.169 nan 8.370 nan 0.000 0.496 29 I N 2.421 123.024 120.570 0.055 0.000 2.388 29 I HA 0.108 4.278 4.170 0.000 0.000 0.281 29 I C 0.733 176.906 176.117 0.094 0.000 1.046 29 I CA -0.500 60.865 61.300 0.108 0.000 1.187 29 I CB 0.632 38.698 38.000 0.110 0.000 1.351 29 I HN 0.432 nan 8.210 nan 0.000 0.472 30 K N 1.677 122.195 120.400 0.197 0.000 3.193 30 K HA -0.205 4.116 4.320 0.000 0.000 0.294 30 K C 0.199 176.838 176.600 0.066 0.000 1.185 30 K CA 1.106 57.533 56.287 0.234 0.000 0.866 30 K CB -0.828 31.751 32.500 0.131 0.000 1.227 30 K HN 0.659 nan 8.250 nan 0.000 0.467 31 S N -1.166 114.356 115.700 -0.297 0.000 2.547 31 S HA 0.361 4.831 4.470 0.000 0.000 0.270 31 S C 0.129 174.011 174.600 -1.197 0.000 1.150 31 S CA -0.424 57.361 58.200 -0.691 0.000 0.850 31 S CB 2.205 65.221 63.200 -0.307 0.000 1.118 31 S HN 0.083 nan 8.310 nan 0.000 0.461 32 V N 3.208 122.364 119.914 -1.262 0.000 3.217 32 V HA 0.267 4.387 4.120 0.000 0.000 0.264 32 V C 0.873 176.780 176.094 -0.313 0.000 1.135 32 V CA 1.008 62.854 62.300 -0.756 0.000 1.142 32 V CB -0.560 31.031 31.823 -0.386 0.000 0.754 32 V HN 0.713 nan 8.190 nan 0.000 0.484 33 R N 1.615 121.950 120.500 -0.276 0.000 2.419 33 R HA 0.268 4.608 4.340 0.000 0.000 0.305 33 R C 0.433 176.649 176.300 -0.140 0.000 1.242 33 R CA -0.072 55.936 56.100 -0.153 0.000 1.105 33 R CB 0.383 30.604 30.300 -0.131 0.000 1.116 33 R HN 0.360 nan 8.270 nan 0.000 0.523 34 S N 2.726 118.371 115.700 -0.092 0.000 2.573 34 S HA -0.047 4.423 4.470 0.000 0.000 0.297 34 S C 1.210 175.726 174.600 -0.139 0.000 1.280 34 S CA -0.067 58.083 58.200 -0.084 0.000 1.061 34 S CB 0.639 63.836 63.200 -0.005 0.000 0.812 34 S HN 0.439 nan 8.310 nan 0.000 0.500 35 K N 1.125 121.377 120.400 -0.247 0.000 2.296 35 K HA 0.136 4.456 4.320 0.000 0.000 0.200 35 K C 0.425 176.818 176.600 -0.346 0.000 1.048 35 K CA 0.824 56.873 56.287 -0.398 0.000 0.966 35 K CB -0.072 31.899 32.500 -0.883 0.000 0.754 35 K HN 0.488 nan 8.250 nan 0.000 0.466 36 K N 0.197 120.461 120.400 -0.227 0.000 2.557 36 K HA 0.190 4.510 4.320 0.000 0.000 0.257 36 K C -1.333 175.278 176.600 0.019 0.000 0.933 36 K CA -0.297 55.952 56.287 -0.063 0.000 0.820 36 K CB 1.519 34.014 32.500 -0.009 0.000 1.330 36 K HN 0.022 nan 8.250 nan 0.000 0.432 37 T N -0.187 114.411 114.554 0.073 0.000 2.887 37 T HA 0.950 5.300 4.350 0.000 0.000 0.292 37 T C -1.023 173.781 174.700 0.173 0.000 1.087 37 T CA -0.813 61.373 62.100 0.143 0.000 1.009 37 T CB 1.801 70.758 68.868 0.148 0.000 1.203 37 T HN 0.683 nan 8.240 nan 0.000 0.518 38 A N 0.879 123.840 122.820 0.234 0.000 2.520 38 A HA 0.719 5.039 4.320 0.000 0.000 0.298 38 A C -0.474 177.297 177.584 0.311 0.000 1.051 38 A CA -1.008 51.157 52.037 0.214 0.000 0.690 38 A CB 1.545 20.636 19.000 0.152 0.000 1.281 38 A HN 1.024 nan 8.150 nan 0.000 0.402 39 K N 0.627 121.166 120.400 0.232 0.000 2.414 39 K HA 0.216 4.536 4.320 0.000 0.000 0.272 39 K C -1.229 175.561 176.600 0.317 0.000 0.993 39 K CA 0.138 56.531 56.287 0.176 0.000 0.964 39 K CB 0.498 32.821 32.500 -0.296 0.000 0.925 39 K HN 0.675 nan 8.250 nan 0.000 0.487 40 W N 3.998 125.392 121.300 0.157 0.000 2.900 40 W HA 0.310 4.970 4.660 0.000 0.000 0.336 40 W C -1.526 175.079 176.519 0.143 0.000 1.064 40 W CA -1.009 56.428 57.345 0.155 0.000 1.237 40 W CB 0.592 30.160 29.460 0.179 0.000 1.391 40 W HN 0.566 nan 8.180 nan 0.000 0.468 41 N N 6.268 125.001 118.700 0.055 0.000 2.719 41 N HA 0.112 4.852 4.740 0.000 0.000 0.243 41 N C 0.233 175.514 175.510 -0.382 0.000 1.104 41 N CA -0.468 52.502 53.050 -0.134 0.000 0.981 41 N CB 0.580 39.053 38.487 -0.024 0.000 1.290 41 N HN 0.208 nan 8.380 nan 0.000 0.513 42 M N 1.863 121.016 119.600 -0.745 0.000 2.228 42 M HA 0.051 4.531 4.480 0.000 0.000 0.351 42 M C -0.550 175.450 176.300 -0.499 0.000 1.233 42 M CA 0.526 55.294 55.300 -0.886 0.000 1.129 42 M CB 0.364 32.304 32.600 -1.100 0.000 1.604 42 M HN 0.472 nan 8.290 nan 0.000 0.457 43 Q N 3.694 123.151 119.800 -0.573 0.000 2.456 43 Q HA 0.222 4.562 4.340 0.000 0.000 0.252 43 Q C -0.693 175.140 176.000 -0.278 0.000 1.042 43 Q CA -0.554 54.920 55.803 -0.550 0.000 0.766 43 Q CB 0.673 28.836 28.738 -0.958 0.000 1.196 43 Q HN 0.599 nan 8.270 nan 0.000 0.504 44 N N 1.222 119.829 118.700 -0.155 0.000 2.411 44 N HA -0.002 4.738 4.740 0.000 0.000 0.265 44 N C 0.922 176.418 175.510 -0.024 0.000 1.266 44 N CA 1.979 55.003 53.050 -0.043 0.000 0.889 44 N CB 0.396 38.858 38.487 -0.041 0.000 1.069 44 N HN 0.825 nan 8.380 nan 0.000 0.476 45 G N 2.158 110.982 108.800 0.039 0.000 2.175 45 G HA2 -0.220 3.741 3.960 0.000 0.000 0.244 45 G HA3 -0.220 3.741 3.960 0.000 0.000 0.244 45 G C -0.285 174.643 174.900 0.046 0.000 0.982 45 G CA 0.172 45.298 45.100 0.042 0.000 0.641 45 G HN 0.623 nan 8.290 nan 0.000 0.527 46 K N 0.403 120.831 120.400 0.048 0.000 2.156 46 K HA 0.692 5.013 4.320 0.000 0.000 0.250 46 K C 0.266 176.979 176.600 0.189 0.000 0.955 46 K CA -0.888 55.446 56.287 0.078 0.000 0.855 46 K CB 2.221 34.719 32.500 -0.004 0.000 1.101 46 K HN 0.107 nan 8.250 nan 0.000 0.434 47 V N 1.714 121.692 119.914 0.108 0.000 2.508 47 V HA 0.325 4.445 4.120 0.000 0.000 0.281 47 V C 0.864 176.851 176.094 -0.179 0.000 1.041 47 V CA -0.081 62.194 62.300 -0.041 0.000 1.016 47 V CB 0.925 32.731 31.823 -0.029 0.000 0.984 47 V HN 0.873 nan 8.190 nan 0.000 0.478 48 G N 3.426 111.746 108.800 -0.800 0.000 2.644 48 G HA2 0.732 4.692 3.960 0.000 0.000 0.307 48 G HA3 0.732 4.692 3.960 0.000 0.000 0.307 48 G C -0.773 173.496 174.900 -1.051 0.000 1.250 48 G CA -0.486 43.857 45.100 -1.261 0.000 0.996 48 G HN 0.595 nan 8.290 nan 0.000 0.489 49 T N -0.403 113.777 114.554 -0.624 0.000 2.912 49 T HA 0.700 5.050 4.350 0.000 0.000 0.299 49 T C -0.467 173.988 174.700 -0.409 0.000 1.052 49 T CA -0.186 61.657 62.100 -0.427 0.000 0.996 49 T CB 1.805 70.491 68.868 -0.303 0.000 1.070 49 T HN 1.039 nan 8.240 nan 0.000 0.465 50 A N 2.573 125.016 122.820 -0.629 0.000 2.371 50 A HA 0.782 5.102 4.320 0.000 0.000 0.311 50 A C -1.121 176.053 177.584 -0.683 0.000 1.068 50 A CA -0.774 50.880 52.037 -0.638 0.000 0.744 50 A CB 1.022 19.477 19.000 -0.909 0.000 1.239 50 A HN 0.894 nan 8.150 nan 0.000 0.435 51 H N 1.324 120.306 119.070 -0.147 0.000 2.589 51 H HA 0.583 5.139 4.556 0.000 0.000 0.351 51 H C -1.435 173.866 175.328 -0.044 0.000 1.074 51 H CA -0.299 55.706 56.048 -0.071 0.000 1.203 51 H CB 1.765 31.494 29.762 -0.054 0.000 1.558 51 H HN 0.497 nan 8.280 nan 0.000 0.522 52 I N 4.493 125.109 120.570 0.078 0.000 2.498 52 I HA 0.330 4.500 4.170 0.000 0.000 0.290 52 I C 0.049 176.204 176.117 0.063 0.000 1.032 52 I CA -0.455 60.892 61.300 0.078 0.000 1.073 52 I CB 1.899 39.922 38.000 0.038 0.000 1.251 52 I HN 0.417 nan 8.210 nan 0.000 0.426 53 I N 2.819 123.392 120.570 0.004 0.000 2.969 53 I HA 0.709 4.879 4.170 0.000 0.000 0.307 53 I C -1.705 174.280 176.117 -0.219 0.000 1.149 53 I CA -1.114 60.101 61.300 -0.142 0.000 1.008 53 I CB 2.570 40.504 38.000 -0.109 0.000 1.232 53 I HN 0.625 nan 8.210 nan 0.000 0.435 54 Y N 3.403 123.350 120.300 -0.588 0.000 2.521 54 Y HA 0.502 5.052 4.550 0.000 0.000 0.326 54 Y C -2.070 173.583 175.900 -0.412 0.000 1.176 54 Y CA -0.687 57.093 58.100 -0.533 0.000 1.079 54 Y CB 1.850 39.838 38.460 -0.787 0.000 1.341 54 Y HN 0.949 nan 8.280 nan 0.000 0.456 55 N N 0.400 118.521 118.700 -0.964 0.000 2.308 55 N HA 0.317 5.057 4.740 0.000 0.000 0.283 55 N C -0.566 174.485 175.510 -0.764 0.000 1.105 55 N CA -0.267 52.429 53.050 -0.590 0.000 0.840 55 N CB 1.770 40.059 38.487 -0.331 0.000 1.633 55 N HN 0.446 nan 8.380 nan 0.000 0.476 56 S N -0.142 115.353 115.700 -0.343 0.000 2.507 56 S HA -0.074 4.396 4.470 0.000 0.000 0.235 56 S C 1.238 175.743 174.600 -0.158 0.000 0.988 56 S CA 0.695 58.794 58.200 -0.169 0.000 0.944 56 S CB -0.456 62.753 63.200 0.014 0.000 0.762 56 S HN 0.386 nan 8.310 nan 0.000 0.526 57 V N 2.327 122.134 119.914 -0.178 0.000 2.346 57 V HA -0.069 4.051 4.120 0.000 0.000 0.244 57 V C 2.166 178.174 176.094 -0.143 0.000 1.037 57 V CA 1.816 64.038 62.300 -0.130 0.000 1.029 57 V CB -0.557 31.196 31.823 -0.117 0.000 0.663 57 V HN 0.423 nan 8.190 nan 0.000 0.454 58 D N -0.465 119.818 120.400 -0.195 0.000 2.271 58 D HA 0.011 4.651 4.640 0.000 0.000 0.206 58 D C 0.919 177.109 176.300 -0.184 0.000 0.967 58 D CA 0.231 54.125 54.000 -0.176 0.000 0.867 58 D CB -0.119 40.570 40.800 -0.184 0.000 0.960 58 D HN 0.341 nan 8.370 nan 0.000 0.509 59 K N 0.285 120.512 120.400 -0.288 0.000 3.257 59 K HA -0.219 4.101 4.320 0.000 0.000 0.270 59 K C -0.007 176.560 176.600 -0.056 0.000 0.984 59 K CA 0.335 56.513 56.287 -0.181 0.000 0.739 59 K CB -0.980 31.499 32.500 -0.035 0.000 1.351 59 K HN 0.109 nan 8.250 nan 0.000 0.463 60 R N 1.220 121.624 120.500 -0.161 0.000 2.574 60 R HA 0.440 4.780 4.340 0.000 0.000 0.288 60 R C -1.585 174.790 176.300 0.125 0.000 1.004 60 R CA -0.958 55.143 56.100 0.002 0.000 0.895 60 R CB 1.048 31.315 30.300 -0.056 0.000 1.191 60 R HN 0.119 nan 8.270 nan 0.000 0.444 61 L N 2.759 124.149 121.223 0.280 0.000 2.282 61 L HA 0.536 4.876 4.340 0.000 0.000 0.288 61 L C -1.288 175.700 176.870 0.197 0.000 1.033 61 L CA 0.261 55.293 54.840 0.320 0.000 0.807 61 L CB 1.934 44.212 42.059 0.366 0.000 1.209 61 L HN 0.584 nan 8.230 nan 0.000 0.423 62 S N 3.434 119.214 115.700 0.133 0.000 2.548 62 S HA 0.959 5.429 4.470 0.000 0.000 0.286 62 S C -0.917 173.740 174.600 0.096 0.000 1.098 62 S CA -0.446 57.813 58.200 0.099 0.000 0.930 62 S CB 1.841 65.068 63.200 0.045 0.000 1.070 62 S HN 0.917 nan 8.310 nan 0.000 0.480 63 A N 1.709 124.581 122.820 0.087 0.000 2.454 63 A HA 0.906 5.226 4.320 0.000 0.000 0.302 63 A C -1.388 176.220 177.584 0.040 0.000 1.079 63 A CA -0.710 51.368 52.037 0.067 0.000 0.731 63 A CB 1.377 20.416 19.000 0.065 0.000 1.299 63 A HN 0.642 nan 8.150 nan 0.000 0.413 64 V N 1.373 121.308 119.914 0.034 0.000 2.686 64 V HA 0.559 4.679 4.120 0.000 0.000 0.306 64 V C -0.827 175.262 176.094 -0.008 0.000 1.065 64 V CA -0.498 61.825 62.300 0.038 0.000 0.894 64 V CB 1.810 33.683 31.823 0.083 0.000 1.004 64 V HN 0.755 nan 8.190 nan 0.000 0.424 65 V N 3.851 123.735 119.914 -0.049 0.000 2.604 65 V HA 0.867 4.987 4.120 0.000 0.000 0.305 65 V C -0.186 175.904 176.094 -0.007 0.000 1.043 65 V CA -0.263 61.967 62.300 -0.117 0.000 0.888 65 V CB 2.224 33.850 31.823 -0.329 0.000 0.995 65 V HN 1.065 nan 8.190 nan 0.000 0.429 66 S N 3.701 119.361 115.700 -0.068 0.000 2.579 66 S HA 0.827 5.297 4.470 0.000 0.000 0.272 66 S C -1.631 172.852 174.600 -0.194 0.000 1.141 66 S CA -0.814 57.377 58.200 -0.016 0.000 0.843 66 S CB 1.729 64.958 63.200 0.049 0.000 1.122 66 S HN 0.404 nan 8.310 nan 0.000 0.468 67 Y N 0.915 121.270 120.300 0.091 0.000 2.524 67 Y HA 0.623 5.173 4.550 0.000 0.000 0.344 67 Y C -2.315 173.603 175.900 0.029 0.000 1.012 67 Y CA -2.179 55.945 58.100 0.040 0.000 1.068 67 Y CB 1.487 39.981 38.460 0.056 0.000 1.249 67 Y HN 0.512 nan 8.280 nan 0.000 0.468 68 P HA -0.006 nan 4.420 nan 0.000 0.265 68 P C -0.880 176.477 177.300 0.094 0.000 1.193 68 P CA 0.356 63.516 63.100 0.099 0.000 0.765 68 P CB 0.356 32.099 31.700 0.070 0.000 0.823 69 N N -0.784 117.957 118.700 0.069 0.000 2.754 69 N HA -0.101 4.639 4.740 0.000 0.000 0.248 69 N C -0.242 175.303 175.510 0.058 0.000 1.093 69 N CA 0.587 53.669 53.050 0.052 0.000 0.699 69 N CB -1.478 37.030 38.487 0.035 0.000 1.016 69 N HN 0.723 nan 8.380 nan 0.000 0.552 70 A N -0.516 122.355 122.820 0.086 0.000 2.594 70 A HA 0.645 4.965 4.320 0.000 0.000 0.291 70 A C -1.056 176.592 177.584 0.105 0.000 1.105 70 A CA -0.708 51.385 52.037 0.093 0.000 0.694 70 A CB 1.339 20.416 19.000 0.129 0.000 1.291 70 A HN 0.050 nan 8.150 nan 0.000 0.410 71 D N 1.037 121.496 120.400 0.097 0.000 2.360 71 D HA 0.489 5.129 4.640 0.000 0.000 0.242 71 D C 0.575 176.959 176.300 0.140 0.000 1.184 71 D CA 0.703 54.760 54.000 0.095 0.000 0.930 71 D CB 0.976 41.820 40.800 0.074 0.000 1.161 71 D HN 0.603 nan 8.370 nan 0.000 0.447 72 S N -0.648 115.124 115.700 0.120 0.000 2.593 72 S HA 0.811 5.281 4.470 0.000 0.000 0.297 72 S C -0.485 174.195 174.600 0.132 0.000 1.112 72 S CA -1.048 57.233 58.200 0.136 0.000 1.043 72 S CB 1.835 65.092 63.200 0.095 0.000 1.054 72 S HN 0.479 nan 8.310 nan 0.000 0.516 73 A N 1.623 124.535 122.820 0.153 0.000 2.312 73 A HA 0.785 5.105 4.320 0.000 0.000 0.326 73 A C -0.024 177.604 177.584 0.073 0.000 1.172 73 A CA -0.639 51.479 52.037 0.136 0.000 0.821 73 A CB 0.690 19.812 19.000 0.203 0.000 1.166 73 A HN 0.816 nan 8.150 nan 0.000 0.493 74 T N 0.658 115.254 114.554 0.070 0.000 2.900 74 T HA 0.614 4.964 4.350 0.000 0.000 0.295 74 T C -1.253 173.487 174.700 0.068 0.000 1.044 74 T CA -0.452 61.682 62.100 0.056 0.000 0.995 74 T CB 1.619 70.517 68.868 0.050 0.000 1.072 74 T HN 0.984 nan 8.240 nan 0.000 0.473 75 V N 1.687 121.644 119.914 0.071 0.000 2.932 75 V HA 0.804 4.924 4.120 0.000 0.000 0.307 75 V C -1.349 174.811 176.094 0.110 0.000 1.147 75 V CA -0.270 62.086 62.300 0.095 0.000 0.951 75 V CB 2.457 34.338 31.823 0.097 0.000 1.031 75 V HN 1.004 nan 8.190 nan 0.000 0.426 76 S N 4.367 120.147 115.700 0.134 0.000 2.588 76 S HA 0.836 5.306 4.470 0.000 0.000 0.275 76 S C -1.981 172.765 174.600 0.243 0.000 1.130 76 S CA -0.507 57.783 58.200 0.151 0.000 0.855 76 S CB 2.017 65.272 63.200 0.091 0.000 1.116 76 S HN 0.848 nan 8.310 nan 0.000 0.472 77 Y N 1.101 121.450 120.300 0.081 0.000 2.436 77 Y HA 0.302 4.852 4.550 0.000 0.000 0.327 77 Y C -1.855 174.099 175.900 0.090 0.000 1.138 77 Y CA -0.880 57.269 58.100 0.080 0.000 1.042 77 Y CB 1.234 39.749 38.460 0.091 0.000 1.302 77 Y HN 0.604 nan 8.280 nan 0.000 0.439 78 D N 5.020 125.150 120.400 -0.449 0.000 2.295 78 D HA 0.429 5.070 4.640 0.000 0.000 0.248 78 D C -1.060 175.018 176.300 -0.371 0.000 1.154 78 D CA 0.368 54.193 54.000 -0.292 0.000 0.857 78 D CB 2.048 42.706 40.800 -0.236 0.000 1.117 78 D HN 0.356 nan 8.370 nan 0.000 0.468 79 V N 2.406 122.282 119.914 -0.063 0.000 2.852 79 V HA 0.120 4.240 4.120 0.000 0.000 0.300 79 V C -1.683 174.490 176.094 0.133 0.000 1.205 79 V CA -0.871 61.444 62.300 0.025 0.000 0.940 79 V CB 2.502 34.419 31.823 0.157 0.000 1.047 79 V HN 0.351 nan 8.190 nan 0.000 0.429 80 D N 5.508 125.950 120.400 0.071 0.000 2.365 80 D HA 0.283 4.923 4.640 0.000 0.000 0.237 80 D C 1.157 177.472 176.300 0.025 0.000 1.190 80 D CA -0.104 53.942 54.000 0.076 0.000 0.867 80 D CB 1.198 41.992 40.800 -0.010 0.000 1.050 80 D HN 0.587 nan 8.370 nan 0.000 0.491 81 L N 2.588 123.830 121.223 0.032 0.000 2.353 81 L HA -0.113 4.227 4.340 0.000 0.000 0.220 81 L C 1.031 177.807 176.870 -0.157 0.000 1.133 81 L CA 0.646 55.442 54.840 -0.073 0.000 0.798 81 L CB -0.082 41.840 42.059 -0.230 0.000 0.922 81 L HN 0.341 nan 8.230 nan 0.000 0.445 82 D N -0.198 119.982 120.400 -0.366 0.000 2.269 82 D HA -0.118 4.522 4.640 0.000 0.000 0.208 82 D C 1.644 177.606 176.300 -0.562 0.000 0.963 82 D CA 0.785 54.191 54.000 -0.991 0.000 0.864 82 D CB -0.097 40.051 40.800 -1.086 0.000 0.936 82 D HN 0.230 nan 8.370 nan 0.000 0.505 83 N N -0.446 118.106 118.700 -0.247 0.000 2.353 83 N HA 0.020 4.761 4.740 0.000 0.000 0.185 83 N C 1.326 176.826 175.510 -0.017 0.000 1.098 83 N CA 0.116 53.099 53.050 -0.111 0.000 0.872 83 N CB 1.083 39.531 38.487 -0.066 0.000 0.970 83 N HN 0.088 nan 8.380 nan 0.000 0.467 84 V N -0.103 119.815 119.914 0.006 0.000 2.854 84 V HA 0.243 4.363 4.120 0.000 0.000 0.236 84 V C 0.906 177.072 176.094 0.119 0.000 1.157 84 V CA 0.351 62.692 62.300 0.067 0.000 1.187 84 V CB 0.370 32.237 31.823 0.072 0.000 0.949 84 V HN -0.008 nan 8.190 nan 0.000 0.488 85 L N 2.507 123.829 121.223 0.166 0.000 2.379 85 L HA 0.400 4.740 4.340 0.000 0.000 0.269 85 L C -2.093 175.023 176.870 0.409 0.000 1.084 85 L CA -1.755 53.234 54.840 0.248 0.000 0.802 85 L CB 0.795 43.004 42.059 0.249 0.000 1.175 85 L HN 0.129 nan 8.230 nan 0.000 0.448 86 P HA -0.029 nan 4.420 nan 0.000 0.270 86 P C -0.190 177.182 177.300 0.119 0.000 1.223 86 P CA -0.243 63.014 63.100 0.261 0.000 0.785 86 P CB 0.490 32.286 31.700 0.159 0.000 0.923 87 E N 0.221 120.255 120.200 -0.278 0.000 2.418 87 E HA -0.087 4.263 4.350 0.000 0.000 0.197 87 E C -0.466 175.826 176.600 -0.514 0.000 1.026 87 E CA 0.413 56.276 56.400 -0.895 0.000 0.862 87 E CB -0.137 28.806 29.700 -1.262 0.000 0.799 87 E HN 0.407 nan 8.360 nan 0.000 0.518 88 W N 0.991 122.185 121.300 -0.177 0.000 2.656 88 W HA 0.430 5.090 4.660 0.000 0.000 0.327 88 W C -0.514 175.974 176.519 -0.051 0.000 1.041 88 W CA -0.796 56.474 57.345 -0.125 0.000 1.229 88 W CB 1.972 31.321 29.460 -0.185 0.000 1.397 88 W HN -0.097 nan 8.180 nan 0.000 0.479 89 V N 0.256 120.287 119.914 0.194 0.000 3.165 89 V HA 0.698 4.818 4.120 0.000 0.000 0.309 89 V C -0.840 175.303 176.094 0.082 0.000 1.267 89 V CA -1.707 60.657 62.300 0.108 0.000 1.067 89 V CB 2.177 34.032 31.823 0.055 0.000 1.082 89 V HN 0.559 nan 8.190 nan 0.000 0.451 90 R N -0.171 120.337 120.500 0.013 0.000 2.807 90 R HA 0.871 5.211 4.340 0.000 0.000 0.276 90 R C -1.333 174.874 176.300 -0.156 0.000 0.979 90 R CA -0.555 55.529 56.100 -0.027 0.000 0.928 90 R CB 2.338 32.620 30.300 -0.030 0.000 1.191 90 R HN 1.045 nan 8.270 nan 0.000 0.471 91 V N -1.157 118.623 119.914 -0.223 0.000 2.680 91 V HA 1.016 5.137 4.120 0.000 0.000 0.309 91 V C -0.180 175.678 176.094 -0.395 0.000 1.052 91 V CA -0.419 61.615 62.300 -0.443 0.000 0.908 91 V CB 1.671 33.203 31.823 -0.485 0.000 1.001 91 V HN 0.919 nan 8.190 nan 0.000 0.431 92 G N 2.348 110.569 108.800 -0.965 0.000 2.548 92 G HA2 0.646 4.607 3.960 0.000 0.000 0.301 92 G HA3 0.646 4.607 3.960 0.000 0.000 0.301 92 G C -1.967 172.264 174.900 -1.114 0.000 1.349 92 G CA -0.992 43.589 45.100 -0.865 0.000 0.792 92 G HN 0.881 nan 8.290 nan 0.000 0.481 93 L N 0.273 121.050 121.223 -0.743 0.000 2.354 93 L HA 0.813 5.154 4.340 0.000 0.000 0.269 93 L C 0.088 176.894 176.870 -0.108 0.000 1.005 93 L CA -0.872 53.642 54.840 -0.543 0.000 0.819 93 L CB 2.240 43.789 42.059 -0.850 0.000 1.311 93 L HN 0.575 nan 8.230 nan 0.000 0.423 94 S N 0.967 116.646 115.700 -0.035 0.000 2.569 94 S HA 0.957 5.427 4.470 0.000 0.000 0.280 94 S C -1.404 173.136 174.600 -0.101 0.000 1.111 94 S CA -0.187 57.985 58.200 -0.048 0.000 0.887 94 S CB 2.017 65.145 63.200 -0.120 0.000 1.095 94 S HN 0.816 nan 8.310 nan 0.000 0.476 95 A N 1.607 124.368 122.820 -0.099 0.000 2.612 95 A HA 0.892 5.213 4.320 0.000 0.000 0.293 95 A C -0.788 176.757 177.584 -0.064 0.000 1.075 95 A CA -0.296 51.698 52.037 -0.071 0.000 0.680 95 A CB 1.185 20.148 19.000 -0.061 0.000 1.279 95 A HN 1.694 nan 8.150 nan 0.000 0.411 96 S N -0.709 114.966 115.700 -0.042 0.000 2.625 96 S HA 0.931 5.401 4.470 0.000 0.000 0.271 96 S C -0.451 174.131 174.600 -0.031 0.000 1.161 96 S CA 0.076 58.249 58.200 -0.044 0.000 0.820 96 S CB 1.426 64.594 63.200 -0.052 0.000 1.137 96 S HN 2.238 nan 8.310 nan 0.000 0.470 97 T N -2.491 112.037 114.554 -0.043 0.000 2.865 97 T HA 0.919 5.269 4.350 0.000 0.000 0.294 97 T C 0.345 174.995 174.700 -0.084 0.000 1.119 97 T CA -0.202 61.870 62.100 -0.047 0.000 1.007 97 T CB 1.247 70.097 68.868 -0.029 0.000 1.225 97 T HN 1.377 nan 8.240 nan 0.000 0.515 98 G N -0.199 108.525 108.800 -0.126 0.000 3.341 98 G HA2 0.433 4.394 3.960 0.000 0.000 0.186 98 G HA3 0.433 4.394 3.960 0.000 0.000 0.186 98 G C 0.430 175.200 174.900 -0.216 0.000 1.430 98 G CA 0.075 45.076 45.100 -0.164 0.000 0.961 98 G HN 0.787 nan 8.290 nan 0.000 0.767 99 L N -0.316 120.697 121.223 -0.350 0.000 2.072 99 L HA 0.391 4.731 4.340 0.000 0.000 0.205 99 L C 0.396 176.913 176.870 -0.587 0.000 1.079 99 L CA 0.760 55.301 54.840 -0.498 0.000 0.752 99 L CB -0.649 40.983 42.059 -0.713 0.000 0.906 99 L HN 0.281 nan 8.230 nan 0.000 0.436 100 Y N 0.878 121.075 120.300 -0.171 0.000 2.403 100 Y HA 0.507 5.057 4.550 0.000 0.000 0.323 100 Y C 0.445 176.287 175.900 -0.096 0.000 1.226 100 Y CA -1.126 56.902 58.100 -0.120 0.000 1.235 100 Y CB 0.763 39.127 38.460 -0.160 0.000 1.248 100 Y HN 0.073 nan 8.280 nan 0.000 0.489 101 K N 0.558 121.053 120.400 0.159 0.000 2.439 101 K HA 0.794 5.115 4.320 0.000 0.000 0.260 101 K C -1.593 175.065 176.600 0.096 0.000 1.032 101 K CA -0.986 55.350 56.287 0.082 0.000 0.882 101 K CB 3.310 35.840 32.500 0.052 0.000 1.420 101 K HN 0.785 nan 8.250 nan 0.000 0.455 102 E N -0.304 119.942 120.200 0.076 0.000 2.388 102 E HA 0.143 4.493 4.350 0.000 0.000 0.281 102 E C -1.253 175.394 176.600 0.077 0.000 1.046 102 E CA -0.974 55.480 56.400 0.089 0.000 0.825 102 E CB 1.200 30.969 29.700 0.114 0.000 1.243 102 E HN 0.710 nan 8.360 nan 0.000 0.438 103 T N -0.170 114.436 114.554 0.086 0.000 2.918 103 T HA 0.320 4.671 4.350 0.000 0.000 0.302 103 T C -0.031 174.728 174.700 0.098 0.000 1.045 103 T CA -0.506 61.640 62.100 0.078 0.000 1.114 103 T CB 0.159 69.076 68.868 0.083 0.000 0.965 103 T HN 0.535 nan 8.240 nan 0.000 0.540 104 N N 0.943 119.687 118.700 0.074 0.000 2.757 104 N HA 0.251 4.992 4.740 0.000 0.000 0.296 104 N C -1.060 174.493 175.510 0.073 0.000 1.874 104 N CA -0.506 52.593 53.050 0.082 0.000 0.885 104 N CB 0.913 39.417 38.487 0.028 0.000 1.242 104 N HN 0.605 nan 8.380 nan 0.000 0.488 105 T N 1.186 115.814 114.554 0.123 0.000 2.794 105 T HA 0.286 4.636 4.350 0.000 0.000 0.296 105 T C 0.268 175.067 174.700 0.166 0.000 0.949 105 T CA -0.130 62.035 62.100 0.107 0.000 1.101 105 T CB 1.057 69.994 68.868 0.116 0.000 0.905 105 T HN 0.100 nan 8.240 nan 0.000 0.516 106 I N 4.451 125.074 120.570 0.088 0.000 2.339 106 I HA 0.217 4.387 4.170 0.000 0.000 0.290 106 I C 0.453 176.727 176.117 0.262 0.000 0.994 106 I CA -0.573 60.826 61.300 0.165 0.000 1.191 106 I CB 1.396 39.371 38.000 -0.042 0.000 1.343 106 I HN 0.551 nan 8.210 nan 0.000 0.458 107 L N 4.646 126.078 121.223 0.348 0.000 2.416 107 L HA 0.112 4.452 4.340 0.000 0.000 0.216 107 L C 0.786 177.936 176.870 0.467 0.000 1.098 107 L CA 0.699 55.758 54.840 0.365 0.000 0.840 107 L CB -0.118 42.077 42.059 0.226 0.000 0.981 107 L HN 0.793 nan 8.230 nan 0.000 0.462 108 S N -2.880 113.130 115.700 0.518 0.000 2.552 108 S HA 0.529 4.999 4.470 0.000 0.000 0.272 108 S C -1.996 173.013 174.600 0.681 0.000 1.150 108 S CA -0.801 57.688 58.200 0.482 0.000 0.849 108 S CB 1.502 64.873 63.200 0.285 0.000 1.113 108 S HN 0.080 nan 8.310 nan 0.000 0.458 109 W N 2.322 123.902 121.300 0.468 0.000 3.439 109 W HA 0.700 5.360 4.660 0.000 0.000 0.323 109 W C -1.397 175.368 176.519 0.411 0.000 1.174 109 W CA -0.050 57.600 57.345 0.508 0.000 1.224 109 W CB 1.626 31.470 29.460 0.639 0.000 1.348 109 W HN 1.359 nan 8.180 nan 0.000 0.498 110 S N 4.538 120.316 115.700 0.131 0.000 2.569 110 S HA 0.889 5.359 4.470 0.000 0.000 0.280 110 S C -1.647 172.684 174.600 -0.449 0.000 1.111 110 S CA -0.673 57.346 58.200 -0.303 0.000 0.887 110 S CB 2.650 65.804 63.200 -0.076 0.000 1.095 110 S HN 0.757 nan 8.310 nan 0.000 0.476 111 F N 0.444 119.731 119.950 -1.106 0.000 2.641 111 F HA 0.705 5.232 4.527 0.000 0.000 0.308 111 F C -1.422 174.031 175.800 -0.578 0.000 1.105 111 F CA 0.017 57.514 58.000 -0.839 0.000 0.964 111 F CB 2.102 40.369 39.000 -1.222 0.000 1.294 111 F HN 0.784 nan 8.300 nan 0.000 0.442 112 T N 3.180 117.200 114.554 -0.890 0.000 2.971 112 T HA 0.539 4.889 4.350 0.000 0.000 0.304 112 T C -1.534 172.730 174.700 -0.727 0.000 1.038 112 T CA -0.781 61.014 62.100 -0.510 0.000 1.007 112 T CB 1.652 70.394 68.868 -0.210 0.000 1.055 112 T HN 0.591 nan 8.240 nan 0.000 0.451 113 S N 2.140 117.610 115.700 -0.384 0.000 2.538 113 S HA 0.718 5.188 4.470 0.000 0.000 0.288 113 S C -1.370 173.214 174.600 -0.027 0.000 1.108 113 S CA -0.770 57.341 58.200 -0.149 0.000 0.971 113 S CB 0.716 63.959 63.200 0.071 0.000 1.041 113 S HN 0.594 nan 8.310 nan 0.000 0.483 114 K N 2.169 122.570 120.400 0.001 0.000 2.469 114 K HA 0.659 4.979 4.320 0.000 0.000 0.254 114 K C -1.898 174.705 176.600 0.005 0.000 0.939 114 K CA -0.869 55.415 56.287 -0.005 0.000 0.812 114 K CB 2.119 34.600 32.500 -0.032 0.000 1.301 114 K HN 0.396 nan 8.250 nan 0.000 0.433 115 L N 2.327 123.542 121.223 -0.013 0.000 2.439 115 L HA 0.373 4.714 4.340 0.000 0.000 0.270 115 L C -1.638 175.215 176.870 -0.028 0.000 0.972 115 L CA -0.328 54.491 54.840 -0.035 0.000 0.836 115 L CB 1.536 43.531 42.059 -0.107 0.000 1.255 115 L HN 0.463 nan 8.230 nan 0.000 0.404 116 K N 3.236 123.623 120.400 -0.022 0.000 2.293 116 K HA 0.546 4.866 4.320 0.000 0.000 0.267 116 K C -0.169 176.425 176.600 -0.009 0.000 1.010 116 K CA -0.503 55.774 56.287 -0.017 0.000 0.875 116 K CB 1.351 33.835 32.500 -0.027 0.000 1.106 116 K HN 0.702 nan 8.250 nan 0.000 0.450 117 S N 1.594 117.294 115.700 -0.000 0.000 2.603 117 S HA 0.107 4.577 4.470 0.000 0.000 0.268 117 S C 0.447 175.054 174.600 0.013 0.000 1.317 117 S CA -0.803 57.402 58.200 0.009 0.000 1.012 117 S CB 0.768 63.979 63.200 0.018 0.000 0.926 117 S HN 0.533 nan 8.310 nan 0.000 0.539 118 N N 0.792 119.502 118.700 0.017 0.000 3.303 118 N HA 0.248 4.988 4.740 0.000 0.000 0.304 118 N C -0.589 174.933 175.510 0.021 0.000 1.302 118 N CA -0.264 52.795 53.050 0.016 0.000 1.213 118 N CB -0.714 37.782 38.487 0.016 0.000 1.481 118 N HN 0.553 nan 8.380 nan 0.000 0.546 119 S N -0.391 115.323 115.700 0.024 0.000 3.053 119 S HA 0.108 4.579 4.470 0.000 0.000 0.255 119 S C -0.660 173.963 174.600 0.039 0.000 0.976 119 S CA -0.333 57.885 58.200 0.030 0.000 1.159 119 S CB 0.283 63.502 63.200 0.032 0.000 1.110 119 S HN 0.414 nan 8.310 nan 0.000 0.633 120 T N 2.960 117.536 114.554 0.037 0.000 0.546 120 T HA -0.194 4.156 4.350 0.000 0.000 0.773 120 T C 0.245 175.015 174.700 0.117 0.000 0.992 120 T CA 0.886 63.019 62.100 0.055 0.000 4.073 120 T CB -0.686 68.214 68.868 0.054 0.000 2.301 120 T HN 0.587 nan 8.240 nan 0.000 0.397 121 H N -0.091 118.976 119.070 -0.004 0.000 3.888 121 H HA -0.166 4.390 4.556 0.000 0.000 0.200 121 H C 0.568 175.895 175.328 -0.002 0.000 0.974 121 H CA 2.160 58.205 56.048 -0.005 0.000 1.220 121 H CB -0.367 29.393 29.762 -0.004 0.000 1.120 121 H HN 0.701 nan 8.280 nan 0.000 0.335 122 E N 1.528 121.807 120.200 0.131 0.000 1.972 122 E HA 0.198 4.548 4.350 0.000 0.000 0.292 122 E C -0.256 176.377 176.600 0.054 0.000 1.193 122 E CA 0.132 56.583 56.400 0.086 0.000 1.228 122 E CB 0.122 29.860 29.700 0.063 0.000 1.167 122 E HN 0.234 nan 8.360 nan 0.000 0.479 123 T N 2.152 116.741 114.554 0.059 0.000 2.806 123 T HA 0.353 4.703 4.350 0.000 0.000 0.290 123 T C 0.127 174.849 174.700 0.037 0.000 0.966 123 T CA -0.755 61.362 62.100 0.028 0.000 1.060 123 T CB 0.574 69.448 68.868 0.009 0.000 0.927 123 T HN 0.100 nan 8.240 nan 0.000 0.485 124 N N 1.647 120.363 118.700 0.027 0.000 2.399 124 N HA 0.723 5.463 4.740 0.000 0.000 0.295 124 N C -0.859 174.674 175.510 0.039 0.000 1.048 124 N CA -0.469 52.608 53.050 0.045 0.000 0.886 124 N CB 1.784 40.301 38.487 0.050 0.000 1.185 124 N HN 0.817 nan 8.380 nan 0.000 0.487 125 A N 1.290 124.144 122.820 0.056 0.000 2.539 125 A HA 0.739 5.059 4.320 0.000 0.000 0.296 125 A C -1.724 175.912 177.584 0.087 0.000 1.073 125 A CA -0.528 51.539 52.037 0.050 0.000 0.700 125 A CB 1.324 20.337 19.000 0.022 0.000 1.296 125 A HN 0.513 nan 8.150 nan 0.000 0.405 126 L N 1.355 122.636 121.223 0.097 0.000 2.436 126 L HA 0.832 5.173 4.340 0.000 0.000 0.268 126 L C -1.135 175.793 176.870 0.097 0.000 0.974 126 L CA -0.078 54.849 54.840 0.145 0.000 0.826 126 L CB 2.014 44.217 42.059 0.241 0.000 1.291 126 L HN 0.967 nan 8.230 nan 0.000 0.406 127 H N 4.048 123.097 119.070 -0.035 0.000 2.954 127 H HA 0.714 5.270 4.556 0.000 0.000 0.361 127 H C -1.826 173.397 175.328 -0.175 0.000 1.122 127 H CA -0.649 55.293 56.048 -0.177 0.000 1.217 127 H CB 1.341 31.004 29.762 -0.165 0.000 1.776 127 H HN 0.497 nan 8.280 nan 0.000 0.533 128 F N 2.862 122.164 119.950 -1.080 0.000 2.613 128 F HA 0.664 5.192 4.527 0.000 0.000 0.314 128 F C -1.502 173.616 175.800 -1.137 0.000 1.075 128 F CA -1.356 56.003 58.000 -1.068 0.000 0.945 128 F CB 1.898 40.167 39.000 -1.218 0.000 1.310 128 F HN 0.589 nan 8.300 nan 0.000 0.467 129 M N 3.312 122.496 119.600 -0.695 0.000 2.238 129 M HA 0.590 5.070 4.480 0.000 0.000 0.278 129 M C -2.596 173.462 176.300 -0.404 0.000 1.040 129 M CA -0.273 54.771 55.300 -0.426 0.000 0.969 129 M CB 1.700 34.191 32.600 -0.183 0.000 1.694 129 M HN 0.681 nan 8.290 nan 0.000 0.472 130 F N 3.915 123.852 119.950 -0.022 0.000 2.445 130 F HA 0.453 4.980 4.527 0.000 0.000 0.348 130 F C 0.716 176.375 175.800 -0.235 0.000 1.125 130 F CA -0.625 57.258 58.000 -0.195 0.000 0.983 130 F CB 1.229 40.005 39.000 -0.373 0.000 1.198 130 F HN 0.602 nan 8.300 nan 0.000 0.436 131 N N 2.083 120.759 118.700 -0.040 0.000 2.254 131 N HA 0.037 4.777 4.740 0.000 0.000 0.190 131 N C -0.582 174.889 175.510 -0.065 0.000 1.107 131 N CA 0.303 53.346 53.050 -0.012 0.000 0.869 131 N CB 0.632 39.133 38.487 0.024 0.000 0.983 131 N HN 0.753 nan 8.380 nan 0.000 0.487 132 Q N -0.726 118.951 119.800 -0.206 0.000 2.438 132 Q HA 0.367 4.707 4.340 0.000 0.000 0.272 132 Q C -1.715 174.124 176.000 -0.268 0.000 0.994 132 Q CA -0.717 55.008 55.803 -0.129 0.000 0.887 132 Q CB 0.767 29.512 28.738 0.011 0.000 1.432 132 Q HN -0.171 nan 8.270 nan 0.000 0.392 133 F N 1.292 121.307 119.950 0.110 0.000 2.458 133 F HA 0.568 5.095 4.527 0.000 0.000 0.336 133 F C 0.501 176.331 175.800 0.050 0.000 1.114 133 F CA -0.540 57.495 58.000 0.058 0.000 0.987 133 F CB 2.224 41.223 39.000 -0.000 0.000 1.130 133 F HN 0.691 nan 8.300 nan 0.000 0.458 134 S N 1.863 117.683 115.700 0.200 0.000 2.687 134 S HA 0.328 4.798 4.470 0.000 0.000 0.283 134 S C 1.071 175.731 174.600 0.100 0.000 1.170 134 S CA -0.897 57.379 58.200 0.126 0.000 1.008 134 S CB 1.743 65.000 63.200 0.095 0.000 1.026 134 S HN 0.799 nan 8.310 nan 0.000 0.541 135 K N 0.152 120.593 120.400 0.069 0.000 2.074 135 K HA -0.187 4.134 4.320 0.000 0.000 0.209 135 K C -0.039 176.582 176.600 0.035 0.000 1.048 135 K CA 1.969 58.283 56.287 0.045 0.000 0.926 135 K CB -0.267 32.254 32.500 0.036 0.000 0.713 135 K HN 0.781 nan 8.250 nan 0.000 0.444 136 D N 0.707 121.129 120.400 0.037 0.000 2.483 136 D HA 0.038 4.678 4.640 0.000 0.000 0.281 136 D C -1.258 175.062 176.300 0.033 0.000 1.174 136 D CA -0.357 53.657 54.000 0.024 0.000 0.938 136 D CB 0.742 41.551 40.800 0.015 0.000 1.002 136 D HN -0.049 nan 8.370 nan 0.000 0.501 137 Q N 2.416 122.242 119.800 0.043 0.000 2.678 137 Q HA 0.145 4.485 4.340 0.000 0.000 0.222 137 Q C 0.740 176.755 176.000 0.026 0.000 1.281 137 Q CA 0.077 55.917 55.803 0.062 0.000 0.994 137 Q CB 0.399 29.186 28.738 0.082 0.000 1.452 137 Q HN 0.289 nan 8.270 nan 0.000 0.570 138 K N 1.068 121.464 120.400 -0.007 0.000 2.360 138 K HA -0.124 4.196 4.320 0.000 0.000 0.201 138 K C 0.148 176.642 176.600 -0.177 0.000 1.046 138 K CA 1.222 57.457 56.287 -0.087 0.000 0.945 138 K CB 0.331 32.757 32.500 -0.123 0.000 0.750 138 K HN 0.589 nan 8.250 nan 0.000 0.464 139 D N 0.097 120.452 120.400 -0.076 0.000 2.342 139 D HA 0.036 4.676 4.640 0.000 0.000 0.221 139 D C 0.172 176.464 176.300 -0.013 0.000 1.101 139 D CA 0.065 53.990 54.000 -0.125 0.000 0.837 139 D CB -0.043 40.778 40.800 0.034 0.000 0.938 139 D HN 0.044 nan 8.370 nan 0.000 0.508 140 L N 0.255 121.508 121.223 0.049 0.000 2.362 140 L HA 0.487 4.827 4.340 0.000 0.000 0.271 140 L C -0.354 176.558 176.870 0.070 0.000 1.002 140 L CA -1.082 53.793 54.840 0.059 0.000 0.818 140 L CB 2.704 44.770 42.059 0.011 0.000 1.298 140 L HN -0.205 nan 8.230 nan 0.000 0.420 141 I N 3.802 124.396 120.570 0.040 0.000 2.307 141 I HA 0.300 4.470 4.170 0.000 0.000 0.289 141 I C -0.469 175.639 176.117 -0.014 0.000 1.021 141 I CA -0.316 60.990 61.300 0.010 0.000 1.224 141 I CB 1.138 39.106 38.000 -0.053 0.000 1.376 141 I HN 0.321 nan 8.210 nan 0.000 0.470 142 L N 7.283 128.492 121.223 -0.022 0.000 2.292 142 L HA 0.433 4.773 4.340 0.000 0.000 0.284 142 L C -0.182 176.662 176.870 -0.043 0.000 1.065 142 L CA -0.408 54.406 54.840 -0.044 0.000 0.806 142 L CB 0.958 42.987 42.059 -0.050 0.000 1.175 142 L HN 0.556 nan 8.230 nan 0.000 0.431 143 Q N 1.509 121.279 119.800 -0.050 0.000 2.377 143 Q HA 0.600 4.940 4.340 0.000 0.000 0.271 143 Q C 0.478 176.442 176.000 -0.061 0.000 1.077 143 Q CA -0.169 55.602 55.803 -0.052 0.000 0.820 143 Q CB 2.493 31.199 28.738 -0.052 0.000 1.347 143 Q HN 0.820 nan 8.270 nan 0.000 0.444 144 G N 2.166 110.931 108.800 -0.059 0.000 2.561 144 G HA2 -0.321 3.640 3.960 0.000 0.000 0.289 144 G HA3 -0.321 3.640 3.960 0.000 0.000 0.289 144 G C -0.008 174.859 174.900 -0.055 0.000 1.169 144 G CA 0.414 45.478 45.100 -0.060 0.000 0.980 144 G HN 0.733 nan 8.290 nan 0.000 0.550 145 D N 2.038 122.403 120.400 -0.057 0.000 2.339 145 D HA 0.446 5.086 4.640 0.000 0.000 0.217 145 D C 1.436 177.701 176.300 -0.058 0.000 1.050 145 D CA 0.887 54.856 54.000 -0.052 0.000 0.856 145 D CB -0.143 40.628 40.800 -0.048 0.000 0.922 145 D HN 0.861 nan 8.370 nan 0.000 0.518 146 A N 1.099 123.876 122.820 -0.071 0.000 2.520 146 A HA 0.407 4.727 4.320 0.000 0.000 0.245 146 A C 0.766 178.301 177.584 -0.081 0.000 1.072 146 A CA 0.156 52.139 52.037 -0.089 0.000 0.761 146 A CB 0.003 18.938 19.000 -0.110 0.000 1.004 146 A HN 0.157 nan 8.150 nan 0.000 0.499 147 T N -0.442 114.059 114.554 -0.087 0.000 2.903 147 T HA 0.802 5.152 4.350 0.000 0.000 0.299 147 T C -0.288 174.358 174.700 -0.090 0.000 1.093 147 T CA -0.103 61.956 62.100 -0.069 0.000 1.002 147 T CB 1.620 70.463 68.868 -0.041 0.000 1.127 147 T HN 1.144 nan 8.240 nan 0.000 0.488 148 T N -2.420 112.098 114.554 -0.059 0.000 2.916 148 T HA 0.727 5.077 4.350 0.000 0.000 0.292 148 T C 1.083 175.799 174.700 0.027 0.000 1.064 148 T CA -0.208 61.868 62.100 -0.039 0.000 1.011 148 T CB 1.168 70.029 68.868 -0.011 0.000 1.152 148 T HN 2.106 nan 8.240 nan 0.000 0.510 149 G N 0.715 109.565 108.800 0.083 0.000 2.176 149 G HA2 -0.238 3.723 3.960 0.000 0.000 0.253 149 G HA3 -0.238 3.723 3.960 0.000 0.000 0.253 149 G C 0.211 175.154 174.900 0.071 0.000 0.979 149 G CA 0.067 45.221 45.100 0.090 0.000 0.641 149 G HN 1.105 nan 8.290 nan 0.000 0.530 150 T N 2.330 116.917 114.554 0.055 0.000 2.848 150 T HA 0.440 4.791 4.350 0.000 0.000 0.283 150 T C 0.471 175.211 174.700 0.067 0.000 0.919 150 T CA 0.621 62.749 62.100 0.047 0.000 1.071 150 T CB 0.364 69.249 68.868 0.029 0.000 0.912 150 T HN 0.379 nan 8.240 nan 0.000 0.570 151 D N 2.667 123.108 120.400 0.068 0.000 2.800 151 D HA -0.179 4.461 4.640 0.000 0.000 0.232 151 D C 1.261 177.623 176.300 0.104 0.000 1.137 151 D CA 1.383 55.428 54.000 0.075 0.000 0.718 151 D CB -1.292 39.548 40.800 0.068 0.000 1.084 151 D HN 1.082 nan 8.370 nan 0.000 0.432 152 G N -0.603 108.270 108.800 0.121 0.000 2.166 152 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 152 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 152 G C 0.263 175.334 174.900 0.285 0.000 0.986 152 G CA 0.586 45.790 45.100 0.173 0.000 0.683 152 G HN 0.460 nan 8.290 nan 0.000 0.527 153 N N -0.712 118.124 118.700 0.227 0.000 2.459 153 N HA 0.664 5.404 4.740 0.000 0.000 0.288 153 N C -0.433 175.090 175.510 0.023 0.000 1.186 153 N CA -0.771 52.417 53.050 0.230 0.000 0.917 153 N CB 1.680 40.252 38.487 0.141 0.000 1.219 153 N HN 0.276 nan 8.380 nan 0.000 0.525 154 L N 0.983 122.053 121.223 -0.256 0.000 2.272 154 L HA 0.365 4.706 4.340 0.000 0.000 0.289 154 L C -0.425 176.307 176.870 -0.229 0.000 1.032 154 L CA -0.132 54.425 54.840 -0.471 0.000 0.810 154 L CB 0.524 41.964 42.059 -1.032 0.000 1.205 154 L HN 0.300 nan 8.230 nan 0.000 0.422 155 E N 6.051 126.162 120.200 -0.149 0.000 2.081 155 E HA 0.188 4.538 4.350 0.000 0.000 0.276 155 E C 0.650 177.187 176.600 -0.105 0.000 0.950 155 E CA -0.147 56.203 56.400 -0.084 0.000 0.776 155 E CB 1.596 31.269 29.700 -0.044 0.000 1.094 155 E HN 0.779 nan 8.360 nan 0.000 0.402 156 L N 1.458 122.618 121.223 -0.105 0.000 2.313 156 L HA -0.043 4.298 4.340 0.000 0.000 0.214 156 L C 1.228 178.052 176.870 -0.076 0.000 1.119 156 L CA 0.927 55.700 54.840 -0.112 0.000 0.809 156 L CB -0.105 41.878 42.059 -0.126 0.000 0.933 156 L HN 0.410 nan 8.230 nan 0.000 0.449 157 T N -3.520 111.004 114.554 -0.050 0.000 2.907 157 T HA 0.439 4.790 4.350 0.000 0.000 0.290 157 T C 0.004 174.687 174.700 -0.027 0.000 1.066 157 T CA -1.075 61.002 62.100 -0.038 0.000 1.012 157 T CB 1.740 70.592 68.868 -0.026 0.000 1.184 157 T HN -0.144 nan 8.240 nan 0.000 0.522 158 R N 0.547 121.033 120.500 -0.024 0.000 2.489 158 R HA 0.476 4.816 4.340 0.000 0.000 0.287 158 R C -0.898 175.399 176.300 -0.005 0.000 1.053 158 R CA -0.231 55.859 56.100 -0.017 0.000 1.036 158 R CB 0.424 30.713 30.300 -0.018 0.000 0.966 158 R HN 0.533 nan 8.270 nan 0.000 0.432 159 V N 2.695 122.609 119.914 -0.001 0.000 2.569 159 V HA 0.124 4.244 4.120 0.000 0.000 0.301 159 V C 0.406 176.504 176.094 0.006 0.000 1.044 159 V CA -0.763 61.542 62.300 0.008 0.000 0.874 159 V CB 1.907 33.738 31.823 0.014 0.000 1.002 159 V HN 0.968 nan 8.190 nan 0.000 0.424 160 S N 3.164 118.869 115.700 0.008 0.000 2.617 160 S HA 0.149 4.620 4.470 0.000 0.000 0.259 160 S C 1.626 176.232 174.600 0.009 0.000 1.301 160 S CA 0.552 58.756 58.200 0.006 0.000 0.984 160 S CB 1.114 64.318 63.200 0.007 0.000 0.954 160 S HN 0.747 nan 8.310 nan 0.000 0.572 161 S N 1.761 117.466 115.700 0.008 0.000 2.365 161 S HA -0.227 4.243 4.470 0.000 0.000 0.225 161 S C 1.655 176.263 174.600 0.013 0.000 1.039 161 S CA 1.988 60.194 58.200 0.010 0.000 1.033 161 S CB -1.319 61.885 63.200 0.008 0.000 0.887 161 S HN 0.934 nan 8.310 nan 0.000 0.447 162 N N 0.310 119.018 118.700 0.013 0.000 2.571 162 N HA 0.198 4.938 4.740 0.000 0.000 0.189 162 N C 1.137 176.658 175.510 0.018 0.000 1.154 162 N CA 1.173 54.232 53.050 0.015 0.000 0.907 162 N CB -0.513 37.982 38.487 0.014 0.000 0.977 162 N HN 0.539 nan 8.380 nan 0.000 0.449 163 G N -1.527 107.285 108.800 0.020 0.000 2.213 163 G HA2 -0.267 3.693 3.960 0.000 0.000 0.226 163 G HA3 -0.267 3.693 3.960 0.000 0.000 0.226 163 G C -0.129 174.787 174.900 0.026 0.000 0.992 163 G CA 0.095 45.209 45.100 0.024 0.000 0.632 163 G HN 0.406 nan 8.290 nan 0.000 0.511 164 S N 3.959 119.673 115.700 0.023 0.000 2.516 164 S HA 0.473 4.944 4.470 0.000 0.000 0.282 164 S C -1.676 172.939 174.600 0.024 0.000 1.286 164 S CA -0.334 57.882 58.200 0.026 0.000 1.066 164 S CB 1.483 64.696 63.200 0.022 0.000 0.884 164 S HN 0.478 nan 8.310 nan 0.000 0.491 165 P HA 0.073 nan 4.420 nan 0.000 0.271 165 P C -0.796 176.516 177.300 0.020 0.000 1.218 165 P CA -0.308 62.809 63.100 0.028 0.000 0.780 165 P CB 0.542 32.267 31.700 0.042 0.000 0.901 166 Q N 0.882 120.687 119.800 0.007 0.000 2.257 166 Q HA 0.508 4.848 4.340 0.000 0.000 0.262 166 Q C 0.688 176.679 176.000 -0.015 0.000 0.997 166 Q CA -0.622 55.178 55.803 -0.004 0.000 0.873 166 Q CB 1.890 30.621 28.738 -0.012 0.000 1.312 166 Q HN 0.538 nan 8.270 nan 0.000 0.450 167 G N -0.174 108.608 108.800 -0.029 0.000 2.580 167 G HA2 0.263 4.223 3.960 0.000 0.000 0.278 167 G HA3 0.263 4.223 3.960 0.000 0.000 0.278 167 G C -0.078 174.788 174.900 -0.057 0.000 1.212 167 G CA -0.361 44.708 45.100 -0.053 0.000 0.939 167 G HN 0.640 nan 8.290 nan 0.000 0.513 168 S N -1.663 113.993 115.700 -0.073 0.000 3.521 168 S HA -0.184 4.286 4.470 0.000 0.000 0.362 168 S C 0.595 175.161 174.600 -0.057 0.000 1.044 168 S CA 1.048 59.206 58.200 -0.069 0.000 1.091 168 S CB -1.376 61.783 63.200 -0.067 0.000 0.908 168 S HN 1.008 nan 8.310 nan 0.000 0.473 169 S N -0.204 115.465 115.700 -0.052 0.000 2.593 169 S HA 0.793 5.263 4.470 0.000 0.000 0.297 169 S C -0.318 174.249 174.600 -0.054 0.000 1.112 169 S CA -0.454 57.717 58.200 -0.048 0.000 1.043 169 S CB 1.396 64.573 63.200 -0.039 0.000 1.054 169 S HN 0.337 nan 8.310 nan 0.000 0.516 170 V N 2.089 121.967 119.914 -0.060 0.000 2.851 170 V HA 0.835 4.955 4.120 0.000 0.000 0.307 170 V C 0.212 176.260 176.094 -0.076 0.000 1.129 170 V CA -0.417 61.839 62.300 -0.073 0.000 0.932 170 V CB 1.809 33.581 31.823 -0.085 0.000 1.024 170 V HN 1.076 nan 8.190 nan 0.000 0.426 171 G N 3.251 112.000 108.800 -0.085 0.000 2.733 171 G HA2 0.806 4.766 3.960 0.000 0.000 0.297 171 G HA3 0.806 4.766 3.960 0.000 0.000 0.297 171 G C -1.601 173.242 174.900 -0.095 0.000 1.422 171 G CA -0.804 44.244 45.100 -0.086 0.000 0.942 171 G HN 0.598 nan 8.290 nan 0.000 0.510 172 R N -0.532 119.919 120.500 -0.082 0.000 2.740 172 R HA 0.806 5.147 4.340 0.000 0.000 0.273 172 R C -1.037 175.226 176.300 -0.062 0.000 0.998 172 R CA -0.866 55.207 56.100 -0.045 0.000 0.900 172 R CB 2.704 33.012 30.300 0.013 0.000 1.223 172 R HN 0.857 nan 8.270 nan 0.000 0.466 173 A N 2.433 125.198 122.820 -0.091 0.000 2.402 173 A HA 0.655 4.975 4.320 0.000 0.000 0.291 173 A C -1.556 175.985 177.584 -0.072 0.000 1.051 173 A CA -0.575 51.400 52.037 -0.103 0.000 0.716 173 A CB 0.852 19.737 19.000 -0.192 0.000 1.223 173 A HN 0.386 nan 8.150 nan 0.000 0.425 174 L N 1.877 123.107 121.223 0.012 0.000 2.354 174 L HA 0.599 4.940 4.340 0.000 0.000 0.269 174 L C -0.247 176.704 176.870 0.135 0.000 1.005 174 L CA -0.422 54.444 54.840 0.043 0.000 0.819 174 L CB 1.418 43.465 42.059 -0.020 0.000 1.311 174 L HN 0.685 nan 8.230 nan 0.000 0.423 175 F N 0.939 120.898 119.950 0.015 0.000 2.484 175 F HA 0.069 4.597 4.527 0.000 0.000 0.360 175 F C 1.141 176.914 175.800 -0.047 0.000 1.101 175 F CA 0.032 57.955 58.000 -0.129 0.000 1.251 175 F CB 0.465 39.180 39.000 -0.476 0.000 1.132 175 F HN 0.502 nan 8.300 nan 0.000 0.570 176 Y N 4.426 124.229 120.300 -0.829 0.000 2.114 176 Y HA -0.086 4.465 4.550 0.000 0.000 0.282 176 Y C 1.288 176.897 175.900 -0.485 0.000 1.165 176 Y CA 1.653 59.394 58.100 -0.599 0.000 1.148 176 Y CB -0.490 37.621 38.460 -0.583 0.000 0.972 176 Y HN 0.593 nan 8.280 nan 0.000 0.504 177 A N 0.893 123.429 122.820 -0.474 0.000 2.363 177 A HA 0.362 4.683 4.320 0.000 0.000 0.270 177 A C -2.385 175.252 177.584 0.089 0.000 1.121 177 A CA -1.473 50.526 52.037 -0.063 0.000 0.800 177 A CB -0.369 18.712 19.000 0.136 0.000 1.052 177 A HN 0.175 nan 8.150 nan 0.000 0.493 178 P HA 0.208 nan 4.420 nan 0.000 0.267 178 P C -0.786 176.765 177.300 0.420 0.000 1.201 178 P CA 0.055 63.283 63.100 0.213 0.000 0.775 178 P CB 0.493 32.275 31.700 0.138 0.000 0.854 179 V N 2.282 122.426 119.914 0.384 0.000 2.540 179 V HA 0.188 4.308 4.120 0.000 0.000 0.302 179 V C 0.021 176.148 176.094 0.054 0.000 1.035 179 V CA -0.464 62.011 62.300 0.292 0.000 0.873 179 V CB 1.312 33.275 31.823 0.233 0.000 0.992 179 V HN 0.574 nan 8.190 nan 0.000 0.428 180 H N 3.722 122.529 119.070 -0.438 0.000 3.014 180 H HA 0.249 4.805 4.556 0.000 0.000 0.266 180 H C 0.910 175.992 175.328 -0.409 0.000 1.455 180 H CA -0.467 54.963 56.048 -1.029 0.000 1.402 180 H CB 0.782 29.808 29.762 -1.225 0.000 1.626 180 H HN 0.670 nan 8.280 nan 0.000 0.520 181 I N 5.496 126.011 120.570 -0.092 0.000 2.546 181 I HA -0.065 4.106 4.170 0.000 0.000 0.255 181 I C 0.146 176.369 176.117 0.176 0.000 1.163 181 I CA 0.601 61.958 61.300 0.095 0.000 1.457 181 I CB 0.063 38.154 38.000 0.151 0.000 1.092 181 I HN 0.564 nan 8.210 nan 0.000 0.434 182 W N -0.387 120.876 121.300 -0.060 0.000 3.025 182 W HA 0.622 5.282 4.660 0.000 0.000 0.343 182 W C -1.253 175.152 176.519 -0.189 0.000 1.246 182 W CA -0.798 56.505 57.345 -0.070 0.000 1.178 182 W CB 0.783 30.264 29.460 0.036 0.000 1.463 182 W HN -0.114 nan 8.180 nan 0.000 0.578 183 E N 0.254 120.594 120.200 0.233 0.000 2.380 183 E HA 0.272 4.623 4.350 0.000 0.000 0.281 183 E C -0.181 176.625 176.600 0.342 0.000 0.999 183 E CA -0.382 56.034 56.400 0.027 0.000 0.800 183 E CB 2.253 31.785 29.700 -0.279 0.000 1.228 183 E HN 0.330 nan 8.360 nan 0.000 0.436 184 S N 0.873 116.781 115.700 0.347 0.000 2.353 184 S HA -0.174 4.297 4.470 0.000 0.000 0.222 184 S C 1.527 176.213 174.600 0.143 0.000 1.035 184 S CA 1.731 60.096 58.200 0.275 0.000 1.025 184 S CB -0.275 63.070 63.200 0.241 0.000 0.902 184 S HN 0.631 nan 8.310 nan 0.000 0.440 185 S N 1.416 117.176 115.700 0.099 0.000 2.660 185 S HA 0.471 4.941 4.470 0.000 0.000 0.223 185 S C 0.461 175.087 174.600 0.042 0.000 0.963 185 S CA 0.009 58.247 58.200 0.062 0.000 0.932 185 S CB -0.391 62.841 63.200 0.054 0.000 0.775 185 S HN 0.504 nan 8.310 nan 0.000 0.531 186 A N 0.916 123.764 122.820 0.046 0.000 2.331 186 A HA 0.635 4.955 4.320 0.000 0.000 0.283 186 A C 1.123 178.722 177.584 0.026 0.000 1.142 186 A CA -0.683 51.369 52.037 0.024 0.000 0.812 186 A CB 0.653 19.664 19.000 0.017 0.000 1.074 186 A HN 0.165 nan 8.150 nan 0.000 0.497 187 V N 2.383 122.302 119.914 0.009 0.000 2.346 187 V HA -0.020 4.100 4.120 0.000 0.000 0.244 187 V C 0.575 176.664 176.094 -0.008 0.000 1.037 187 V CA 1.431 63.730 62.300 -0.001 0.000 1.029 187 V CB -0.343 31.473 31.823 -0.010 0.000 0.663 187 V HN 0.598 nan 8.190 nan 0.000 0.454 188 V N -0.890 119.017 119.914 -0.011 0.000 2.888 188 V HA 0.864 4.984 4.120 0.000 0.000 0.309 188 V C -0.648 175.445 176.094 -0.001 0.000 1.114 188 V CA -0.257 62.031 62.300 -0.020 0.000 0.940 188 V CB 1.671 33.467 31.823 -0.044 0.000 1.021 188 V HN 0.295 nan 8.190 nan 0.000 0.426 189 A N 2.929 125.762 122.820 0.022 0.000 2.449 189 A HA 1.022 5.342 4.320 0.000 0.000 0.302 189 A C -0.464 177.167 177.584 0.078 0.000 1.048 189 A CA -0.202 51.877 52.037 0.071 0.000 0.708 189 A CB 2.064 21.154 19.000 0.149 0.000 1.274 189 A HN 1.371 nan 8.150 nan 0.000 0.410 190 S N 0.101 115.853 115.700 0.087 0.000 2.588 190 S HA 0.910 5.380 4.470 0.000 0.000 0.269 190 S C -0.855 173.816 174.600 0.119 0.000 1.157 190 S CA -0.647 57.575 58.200 0.036 0.000 0.824 190 S CB 1.274 64.420 63.200 -0.089 0.000 1.126 190 S HN 1.922 nan 8.310 nan 0.000 0.464 191 F N -1.224 118.739 119.950 0.021 0.000 2.668 191 F HA 0.916 5.443 4.527 0.000 0.000 0.309 191 F C -1.258 174.462 175.800 -0.132 0.000 1.117 191 F CA -0.903 57.007 58.000 -0.150 0.000 0.951 191 F CB 1.258 40.222 39.000 -0.059 0.000 1.323 191 F HN 0.925 nan 8.300 nan 0.000 0.451 192 E N 1.662 121.840 120.200 -0.036 0.000 2.343 192 E HA 0.838 5.188 4.350 0.000 0.000 0.278 192 E C -2.007 174.589 176.600 -0.007 0.000 0.910 192 E CA -1.359 55.033 56.400 -0.013 0.000 0.757 192 E CB 2.262 31.910 29.700 -0.086 0.000 1.218 192 E HN 1.200 nan 8.360 nan 0.000 0.435 193 A N 1.898 124.779 122.820 0.101 0.000 2.475 193 A HA 0.810 5.130 4.320 0.000 0.000 0.301 193 A C -0.952 176.719 177.584 0.145 0.000 1.059 193 A CA -0.661 51.459 52.037 0.137 0.000 0.710 193 A CB 2.291 21.290 19.000 -0.002 0.000 1.288 193 A HN 0.527 nan 8.150 nan 0.000 0.408 194 T N 1.682 116.386 114.554 0.249 0.000 2.952 194 T HA 0.709 5.059 4.350 0.000 0.000 0.305 194 T C -1.122 173.829 174.700 0.417 0.000 1.064 194 T CA -0.198 62.005 62.100 0.173 0.000 1.008 194 T CB 0.872 69.823 68.868 0.137 0.000 1.078 194 T HN 1.152 nan 8.240 nan 0.000 0.459 195 F N -0.577 119.457 119.950 0.140 0.000 2.619 195 F HA 0.801 5.328 4.527 0.000 0.000 0.308 195 F C -0.347 175.559 175.800 0.177 0.000 1.097 195 F CA -1.136 57.015 58.000 0.252 0.000 0.953 195 F CB 1.081 40.222 39.000 0.235 0.000 1.287 195 F HN 0.535 nan 8.300 nan 0.000 0.446 196 T N 0.723 115.480 114.554 0.338 0.000 2.855 196 T HA 0.825 5.175 4.350 0.000 0.000 0.281 196 T C -0.973 173.907 174.700 0.301 0.000 1.007 196 T CA -0.548 61.616 62.100 0.107 0.000 1.009 196 T CB 1.553 70.450 68.868 0.049 0.000 0.983 196 T HN 0.930 nan 8.240 nan 0.000 0.455 197 F N 1.084 121.128 119.950 0.156 0.000 2.629 197 F HA 0.864 5.391 4.527 0.000 0.000 0.316 197 F C -1.736 174.170 175.800 0.178 0.000 1.081 197 F CA -1.971 56.153 58.000 0.206 0.000 0.954 197 F CB 1.521 40.686 39.000 0.275 0.000 1.337 197 F HN 0.611 nan 8.300 nan 0.000 0.474 198 L N 3.320 124.752 121.223 0.349 0.000 2.415 198 L HA 0.614 4.954 4.340 0.000 0.000 0.268 198 L C -1.719 175.347 176.870 0.326 0.000 0.984 198 L CA -0.651 54.344 54.840 0.258 0.000 0.853 198 L CB 1.142 43.297 42.059 0.160 0.000 1.215 198 L HN 0.705 nan 8.230 nan 0.000 0.419 199 I N 5.044 125.854 120.570 0.400 0.000 2.330 199 I HA 0.429 4.599 4.170 0.000 0.000 0.289 199 I C -0.253 175.990 176.117 0.209 0.000 1.001 199 I CA -0.413 61.078 61.300 0.318 0.000 1.193 199 I CB 1.204 39.440 38.000 0.392 0.000 1.345 199 I HN 0.548 nan 8.210 nan 0.000 0.461 200 K N 4.669 125.160 120.400 0.151 0.000 2.426 200 K HA 0.546 4.866 4.320 0.000 0.000 0.254 200 K C -1.229 175.424 176.600 0.089 0.000 0.936 200 K CA -0.361 55.988 56.287 0.103 0.000 0.801 200 K CB 2.051 34.603 32.500 0.086 0.000 1.139 200 K HN 0.520 nan 8.250 nan 0.000 0.424 201 S N 3.608 119.352 115.700 0.074 0.000 2.513 201 S HA 0.489 4.959 4.470 0.000 0.000 0.299 201 S C -1.802 172.830 174.600 0.053 0.000 1.087 201 S CA -1.706 56.538 58.200 0.074 0.000 1.012 201 S CB 1.353 64.606 63.200 0.087 0.000 1.044 201 S HN 0.603 nan 8.310 nan 0.000 0.485 202 P HA 0.087 nan 4.420 nan 0.000 0.220 202 P C -0.248 177.078 177.300 0.043 0.000 1.154 202 P CA 0.530 63.655 63.100 0.043 0.000 0.830 202 P CB -0.329 31.397 31.700 0.044 0.000 0.803 203 D N -0.505 119.933 120.400 0.062 0.000 2.354 203 D HA 0.122 4.763 4.640 0.000 0.000 0.247 203 D C 1.221 177.528 176.300 0.012 0.000 1.138 203 D CA -0.577 53.457 54.000 0.058 0.000 0.958 203 D CB 0.172 41.049 40.800 0.129 0.000 1.144 203 D HN -0.204 nan 8.370 nan 0.000 0.458 204 S N -0.546 115.141 115.700 -0.022 0.000 2.401 204 S HA -0.265 4.206 4.470 0.000 0.000 0.236 204 S C 0.784 175.331 174.600 -0.089 0.000 1.058 204 S CA 1.616 59.776 58.200 -0.067 0.000 1.151 204 S CB -0.716 62.437 63.200 -0.078 0.000 1.049 204 S HN 0.695 nan 8.310 nan 0.000 0.432 205 H N 2.536 121.444 119.070 -0.270 0.000 2.505 205 H HA 0.419 4.976 4.556 0.000 0.000 0.338 205 H C -2.821 172.436 175.328 -0.119 0.000 1.057 205 H CA -2.747 53.181 56.048 -0.200 0.000 1.202 205 H CB 1.149 30.786 29.762 -0.209 0.000 1.466 205 H HN 0.063 nan 8.280 nan 0.000 0.499 206 P HA 0.310 nan 4.420 nan 0.000 0.269 206 P C -1.089 176.294 177.300 0.137 0.000 1.217 206 P CA -0.145 63.104 63.100 0.248 0.000 0.783 206 P CB 1.193 33.027 31.700 0.224 0.000 0.898 207 A N 1.403 124.278 122.820 0.092 0.000 2.599 207 A HA 0.391 4.711 4.320 0.000 0.000 0.294 207 A C -0.444 177.155 177.584 0.025 0.000 1.055 207 A CA -0.420 51.627 52.037 0.017 0.000 0.683 207 A CB 0.471 19.378 19.000 -0.155 0.000 1.278 207 A HN 0.386 nan 8.150 nan 0.000 0.412 208 D N -0.395 120.014 120.400 0.015 0.000 2.455 208 D HA 0.452 5.092 4.640 0.000 0.000 0.228 208 D C 0.680 177.025 176.300 0.074 0.000 1.070 208 D CA 1.453 55.470 54.000 0.029 0.000 0.881 208 D CB 0.982 41.773 40.800 -0.014 0.000 1.087 208 D HN 1.309 nan 8.370 nan 0.000 0.498 209 G N -0.157 108.682 108.800 0.066 0.000 2.350 209 G HA2 0.244 4.205 3.960 0.000 0.000 0.304 209 G HA3 0.244 4.205 3.960 0.000 0.000 0.304 209 G C -1.814 173.098 174.900 0.021 0.000 1.421 209 G CA -0.961 44.181 45.100 0.070 0.000 0.934 209 G HN 0.012 nan 8.290 nan 0.000 0.632 210 I N 0.469 121.033 120.570 -0.011 0.000 2.569 210 I HA 0.741 4.911 4.170 0.000 0.000 0.296 210 I C 0.333 176.426 176.117 -0.040 0.000 1.028 210 I CA -0.932 60.337 61.300 -0.053 0.000 1.082 210 I CB 2.146 40.096 38.000 -0.082 0.000 1.264 210 I HN 1.001 nan 8.210 nan 0.000 0.429 211 A N 5.065 127.862 122.820 -0.038 0.000 2.449 211 A HA 0.697 5.017 4.320 0.000 0.000 0.302 211 A C -1.484 176.122 177.584 0.036 0.000 1.048 211 A CA -0.416 51.644 52.037 0.038 0.000 0.708 211 A CB 1.424 20.450 19.000 0.043 0.000 1.274 211 A HN 0.568 nan 8.150 nan 0.000 0.410 212 F N 3.143 123.096 119.950 0.004 0.000 2.408 212 F HA 0.771 5.298 4.527 0.000 0.000 0.344 212 F C -0.861 174.997 175.800 0.097 0.000 1.112 212 F CA -1.252 56.706 58.000 -0.070 0.000 1.096 212 F CB 0.727 39.795 39.000 0.113 0.000 1.129 212 F HN 0.591 nan 8.300 nan 0.000 0.486 213 F N 4.773 124.142 119.950 -0.969 0.000 2.643 213 F HA 0.822 5.349 4.527 0.000 0.000 0.314 213 F C -1.939 173.401 175.800 -0.766 0.000 1.096 213 F CA -1.798 55.801 58.000 -0.668 0.000 0.953 213 F CB 1.156 39.925 39.000 -0.385 0.000 1.345 213 F HN 0.290 nan 8.300 nan 0.000 0.468 214 I N 2.108 122.524 120.570 -0.257 0.000 2.498 214 I HA 0.654 4.824 4.170 0.000 0.000 0.290 214 I C -0.671 175.477 176.117 0.051 0.000 1.032 214 I CA -0.487 60.678 61.300 -0.224 0.000 1.073 214 I CB 2.245 40.147 38.000 -0.164 0.000 1.251 214 I HN 0.935 nan 8.210 nan 0.000 0.426 215 S N 3.838 119.580 115.700 0.071 0.000 2.705 215 S HA 0.498 4.969 4.470 0.000 0.000 0.280 215 S C -1.102 173.537 174.600 0.065 0.000 1.174 215 S CA -1.150 57.111 58.200 0.102 0.000 0.823 215 S CB 1.420 64.716 63.200 0.160 0.000 1.162 215 S HN 0.641 nan 8.310 nan 0.000 0.487 216 N N 0.362 119.094 118.700 0.053 0.000 2.479 216 N HA 0.129 4.869 4.740 0.000 0.000 0.257 216 N C 1.130 176.658 175.510 0.029 0.000 1.232 216 N CA -0.401 52.677 53.050 0.047 0.000 0.920 216 N CB 0.462 38.969 38.487 0.034 0.000 1.105 216 N HN 0.682 nan 8.380 nan 0.000 0.444 217 I N 0.179 120.763 120.570 0.023 0.000 2.181 217 I HA -0.333 3.837 4.170 0.000 0.000 0.247 217 I C 1.395 177.488 176.117 -0.040 0.000 1.081 217 I CA 1.757 63.050 61.300 -0.011 0.000 1.340 217 I CB -0.347 37.638 38.000 -0.024 0.000 1.036 217 I HN 0.652 nan 8.210 nan 0.000 0.417 218 D N -0.046 120.332 120.400 -0.037 0.000 2.336 218 D HA -0.002 4.638 4.640 0.000 0.000 0.228 218 D C 0.724 176.998 176.300 -0.043 0.000 1.120 218 D CA -0.014 53.956 54.000 -0.050 0.000 0.839 218 D CB -0.095 40.675 40.800 -0.050 0.000 0.932 218 D HN 0.070 nan 8.370 nan 0.000 0.509 219 S N 0.445 116.127 115.700 -0.029 0.000 2.560 219 S HA 0.270 4.741 4.470 0.000 0.000 0.284 219 S C 0.168 174.730 174.600 -0.064 0.000 1.327 219 S CA -0.278 57.894 58.200 -0.046 0.000 1.055 219 S CB 0.369 63.553 63.200 -0.025 0.000 0.868 219 S HN 0.439 nan 8.310 nan 0.000 0.506 220 S N 4.009 119.652 115.700 -0.094 0.000 2.627 220 S HA 0.567 5.037 4.470 0.000 0.000 0.283 220 S C -0.437 174.079 174.600 -0.141 0.000 1.127 220 S CA -1.054 57.087 58.200 -0.098 0.000 0.863 220 S CB 0.578 63.732 63.200 -0.077 0.000 1.121 220 S HN 0.697 nan 8.310 nan 0.000 0.479 221 I N 2.344 122.832 120.570 -0.137 0.000 2.662 221 I HA 0.139 4.310 4.170 0.000 0.000 0.285 221 I C -2.157 173.882 176.117 -0.130 0.000 1.161 221 I CA -1.276 59.928 61.300 -0.160 0.000 1.415 221 I CB -0.243 37.679 38.000 -0.129 0.000 1.385 221 I HN 0.429 nan 8.210 nan 0.000 0.552 222 P HA 0.014 nan 4.420 nan 0.000 0.266 222 P C -0.605 176.650 177.300 -0.074 0.000 1.195 222 P CA 0.029 63.072 63.100 -0.094 0.000 0.768 222 P CB 0.406 32.053 31.700 -0.088 0.000 0.838 223 S N 1.838 117.504 115.700 -0.056 0.000 2.549 223 S HA 0.377 4.847 4.470 0.000 0.000 0.283 223 S C 1.525 176.099 174.600 -0.043 0.000 1.320 223 S CA 0.623 58.794 58.200 -0.049 0.000 1.058 223 S CB 0.070 63.246 63.200 -0.040 0.000 0.882 223 S HN 0.925 nan 8.310 nan 0.000 0.498 224 G N 1.907 110.681 108.800 -0.044 0.000 2.184 224 G HA2 -0.327 3.633 3.960 0.000 0.000 0.264 224 G HA3 -0.327 3.633 3.960 0.000 0.000 0.264 224 G C 0.604 175.481 174.900 -0.039 0.000 0.975 224 G CA 0.329 45.405 45.100 -0.039 0.000 0.642 224 G HN 1.178 nan 8.290 nan 0.000 0.536 225 S N 0.651 116.322 115.700 -0.048 0.000 2.942 225 S HA 0.394 4.864 4.470 0.000 0.000 0.244 225 S C 1.181 175.750 174.600 -0.052 0.000 1.011 225 S CA 0.903 59.076 58.200 -0.046 0.000 1.102 225 S CB -0.527 62.630 63.200 -0.072 0.000 0.812 225 S HN 1.393 nan 8.310 nan 0.000 0.486 226 T N -1.759 112.764 114.554 -0.052 0.000 2.689 226 T HA 0.618 4.968 4.350 0.000 0.000 0.308 226 T C 1.345 176.014 174.700 -0.051 0.000 1.021 226 T CA -0.110 61.956 62.100 -0.057 0.000 0.973 226 T CB -0.235 68.596 68.868 -0.062 0.000 1.113 226 T HN 1.167 nan 8.240 nan 0.000 0.522 227 G N 1.688 110.449 108.800 -0.065 0.000 2.614 227 G HA2 -0.410 3.550 3.960 0.000 0.000 0.303 227 G HA3 -0.410 3.550 3.960 0.000 0.000 0.303 227 G C 0.814 175.695 174.900 -0.032 0.000 1.270 227 G CA 1.133 46.190 45.100 -0.072 0.000 0.988 227 G HN 1.281 nan 8.290 nan 0.000 0.551 228 R N 0.256 120.748 120.500 -0.013 0.000 2.261 228 R HA 0.067 4.407 4.340 0.000 0.000 0.236 228 R C 2.226 178.560 176.300 0.057 0.000 1.141 228 R CA 2.136 58.260 56.100 0.039 0.000 1.001 228 R CB -0.474 29.860 30.300 0.056 0.000 0.866 228 R HN 0.470 nan 8.270 nan 0.000 0.468 229 L N 0.922 122.174 121.223 0.047 0.000 2.592 229 L HA 0.226 4.566 4.340 0.000 0.000 0.227 229 L C 0.499 177.427 176.870 0.096 0.000 1.127 229 L CA -0.110 54.792 54.840 0.105 0.000 0.884 229 L CB -0.137 41.972 42.059 0.082 0.000 1.065 229 L HN 0.187 nan 8.230 nan 0.000 0.457 230 L N 0.607 121.848 121.223 0.030 0.000 4.137 230 L HA -0.326 4.014 4.340 0.000 0.000 0.421 230 L C 1.248 178.049 176.870 -0.116 0.000 1.162 230 L CA 0.480 55.306 54.840 -0.023 0.000 0.978 230 L CB -2.319 39.752 42.059 0.020 0.000 1.957 230 L HN 0.572 nan 8.230 nan 0.000 0.978 231 G N -1.253 107.468 108.800 -0.132 0.000 2.155 231 G HA2 -0.329 3.632 3.960 0.000 0.000 0.257 231 G HA3 -0.329 3.632 3.960 0.000 0.000 0.257 231 G C 0.617 175.306 174.900 -0.352 0.000 0.983 231 G CA 0.554 45.532 45.100 -0.202 0.000 0.676 231 G HN 0.440 nan 8.290 nan 0.000 0.528 232 L N -2.351 118.623 121.223 -0.416 0.000 2.653 232 L HA 0.489 4.829 4.340 0.000 0.000 0.230 232 L C 0.589 176.954 176.870 -0.843 0.000 1.055 232 L CA 0.081 54.450 54.840 -0.784 0.000 0.880 232 L CB 0.251 41.630 42.059 -1.134 0.000 1.195 232 L HN 0.112 nan 8.230 nan 0.000 0.492 233 F N 0.186 120.055 119.950 -0.135 0.000 2.546 233 F HA 0.405 4.933 4.527 0.000 0.000 0.320 233 F C -1.570 174.182 175.800 -0.079 0.000 1.076 233 F CA -2.099 55.843 58.000 -0.096 0.000 0.928 233 F CB 0.790 39.747 39.000 -0.071 0.000 1.189 233 F HN -0.314 nan 8.300 nan 0.000 0.465 234 P HA -0.031 nan 4.420 nan 0.000 0.218 234 P C -0.546 176.779 177.300 0.042 0.000 1.152 234 P CA 1.301 64.428 63.100 0.044 0.000 0.826 234 P CB 0.361 32.078 31.700 0.028 0.000 0.790 235 D N -1.648 118.786 120.400 0.056 0.000 2.744 235 D HA 0.448 5.088 4.640 0.000 0.000 0.304 235 D C -0.529 175.775 176.300 0.006 0.000 1.179 235 D CA -1.040 52.973 54.000 0.022 0.000 1.024 235 D CB -0.027 40.777 40.800 0.007 0.000 1.453 235 D HN -0.097 nan 8.370 nan 0.000 0.529 236 A N -0.291 122.518 122.820 -0.019 0.000 2.684 236 A HA 0.309 4.630 4.320 0.000 0.000 0.288 236 A C -0.139 177.401 177.584 -0.073 0.000 1.337 236 A CA -0.488 51.519 52.037 -0.051 0.000 0.946 236 A CB -1.485 17.497 19.000 -0.030 0.000 1.093 236 A HN 0.450 nan 8.150 nan 0.000 0.543 237 N N 0.000 118.656 118.700 -0.073 0.000 1.763 237 N HA 0.000 4.740 4.740 0.000 0.000 0.220 237 N CA 0.000 53.008 53.050 -0.071 0.000 0.885 237 N CB 0.000 38.461 38.487 -0.043 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667