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 1bxh_1_D 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 0.000 177.593 177.584 0.015 0.000 1.274 1 A CA 0.000 52.045 52.037 0.013 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 D N 0.515 120.919 120.400 0.006 0.000 2.388 2 D HA 0.585 5.217 4.640 -0.013 0.000 0.254 2 D C -0.503 175.816 176.300 0.033 0.000 1.111 2 D CA 0.263 54.266 54.000 0.005 0.000 0.993 2 D CB 1.293 42.071 40.800 -0.036 0.000 1.118 2 D HN 0.380 nan 8.370 nan 0.000 0.502 3 T N 1.374 115.955 114.554 0.045 0.000 2.772 3 T HA 0.427 4.769 4.350 -0.013 0.000 0.288 3 T C -0.057 174.685 174.700 0.071 0.000 0.994 3 T CA -0.568 61.578 62.100 0.075 0.000 0.951 3 T CB 0.497 69.420 68.868 0.090 0.000 0.933 3 T HN 0.120 nan 8.240 nan 0.000 0.447 4 I N 3.567 124.192 120.570 0.091 0.000 2.509 4 I HA 0.552 4.714 4.170 -0.013 0.000 0.293 4 I C -0.430 175.775 176.117 0.146 0.000 1.020 4 I CA -1.018 60.324 61.300 0.069 0.000 1.088 4 I CB 2.000 39.931 38.000 -0.116 0.000 1.267 4 I HN 0.295 nan 8.210 nan 0.000 0.430 5 V N 4.600 124.588 119.914 0.124 0.000 2.577 5 V HA 0.876 4.988 4.120 -0.013 0.000 0.303 5 V C -0.121 176.057 176.094 0.139 0.000 1.042 5 V CA -0.412 61.974 62.300 0.144 0.000 0.872 5 V CB 1.788 33.685 31.823 0.124 0.000 0.998 5 V HN 0.955 nan 8.190 nan 0.000 0.423 6 A N 4.114 127.039 122.820 0.176 0.000 2.594 6 A HA 0.928 5.240 4.320 -0.013 0.000 0.291 6 A C -1.570 176.137 177.584 0.205 0.000 1.105 6 A CA -0.601 51.541 52.037 0.174 0.000 0.694 6 A CB 2.273 21.352 19.000 0.131 0.000 1.291 6 A HN 0.642 nan 8.150 nan 0.000 0.410 7 V N 2.209 122.270 119.914 0.245 0.000 2.376 7 V HA 0.399 4.511 4.120 -0.013 0.000 0.287 7 V C -0.241 175.940 176.094 0.144 0.000 1.015 7 V CA -0.380 62.049 62.300 0.215 0.000 0.834 7 V CB 1.159 33.162 31.823 0.300 0.000 1.001 7 V HN 0.978 nan 8.190 nan 0.000 0.428 8 E N 5.236 125.475 120.200 0.064 0.000 2.204 8 E HA 0.656 4.998 4.350 -0.013 0.000 0.276 8 E C -1.373 175.151 176.600 -0.127 0.000 0.974 8 E CA -0.973 55.425 56.400 -0.003 0.000 0.815 8 E CB 1.993 31.703 29.700 0.016 0.000 1.119 8 E HN 0.350 nan 8.360 nan 0.000 0.393 9 L N 3.104 124.216 121.223 -0.184 0.000 2.371 9 L HA 0.223 4.556 4.340 -0.013 0.000 0.262 9 L C -0.618 176.216 176.870 -0.059 0.000 1.054 9 L CA -0.267 54.342 54.840 -0.385 0.000 0.924 9 L CB 0.756 42.443 42.059 -0.620 0.000 1.295 9 L HN 0.608 nan 8.230 nan 0.000 0.441 10 D N 0.819 121.166 120.400 -0.089 0.000 2.339 10 D HA 0.131 4.763 4.640 -0.013 0.000 0.241 10 D C 1.180 177.554 176.300 0.123 0.000 1.183 10 D CA 0.094 54.040 54.000 -0.090 0.000 0.859 10 D CB 1.429 41.912 40.800 -0.527 0.000 1.067 10 D HN 0.590 nan 8.370 nan 0.000 0.484 11 T N 1.215 115.903 114.554 0.222 0.000 3.051 11 T HA -0.000 4.342 4.350 -0.013 0.000 0.255 11 T C 0.693 175.521 174.700 0.214 0.000 1.085 11 T CA 0.193 62.420 62.100 0.212 0.000 1.109 11 T CB -0.079 68.902 68.868 0.189 0.000 0.921 11 T HN 0.329 nan 8.240 nan 0.000 0.488 12 Y N 3.103 123.461 120.300 0.097 0.000 2.328 12 Y HA 0.507 5.052 4.550 -0.009 0.000 0.337 12 Y C -3.016 172.945 175.900 0.102 0.000 0.966 12 Y CA -3.272 54.875 58.100 0.080 0.000 1.136 12 Y CB 1.852 40.371 38.460 0.099 0.000 1.170 12 Y HN -0.035 nan 8.280 nan 0.000 0.470 13 P HA 0.177 nan 4.420 nan 0.000 0.274 13 P C -1.264 175.829 177.300 -0.344 0.000 1.291 13 P CA 0.047 62.972 63.100 -0.291 0.000 0.815 13 P CB 0.228 31.727 31.700 -0.334 0.000 0.897 14 N N 1.272 119.927 118.700 -0.075 0.000 3.301 14 N HA 0.032 4.764 4.740 -0.013 0.000 0.289 14 N C 1.283 176.763 175.510 -0.050 0.000 1.343 14 N CA -0.160 52.893 53.050 0.005 0.000 1.136 14 N CB -0.106 38.460 38.487 0.131 0.000 1.402 14 N HN 0.327 nan 8.380 nan 0.000 0.516 15 T N -2.237 112.249 114.554 -0.114 0.000 2.760 15 T HA -0.328 4.014 4.350 -0.013 0.000 0.269 15 T C 1.425 176.080 174.700 -0.073 0.000 1.047 15 T CA 1.875 63.903 62.100 -0.120 0.000 1.139 15 T CB -0.395 68.394 68.868 -0.132 0.000 0.855 15 T HN 0.536 nan 8.240 nan 0.000 0.471 16 D N 2.719 123.094 120.400 -0.041 0.000 2.149 16 D HA -0.153 4.479 4.640 -0.013 0.000 0.198 16 D C 1.871 178.154 176.300 -0.029 0.000 0.990 16 D CA 1.346 55.331 54.000 -0.026 0.000 0.839 16 D CB -0.771 40.027 40.800 -0.004 0.000 0.948 16 D HN 0.764 nan 8.370 nan 0.000 0.460 17 I N -4.644 115.910 120.570 -0.025 0.000 3.855 17 I HA 0.577 4.739 4.170 -0.013 0.000 0.327 17 I C 1.322 177.408 176.117 -0.052 0.000 1.359 17 I CA 0.073 61.354 61.300 -0.032 0.000 1.142 17 I CB 0.260 38.250 38.000 -0.016 0.000 1.041 17 I HN 0.224 nan 8.210 nan 0.000 0.403 18 G N 0.615 109.372 108.800 -0.070 0.000 2.253 18 G HA2 -0.223 3.729 3.960 -0.013 0.000 0.209 18 G HA3 -0.223 3.729 3.960 -0.013 0.000 0.209 18 G C -0.168 174.646 174.900 -0.143 0.000 0.997 18 G CA -0.122 44.921 45.100 -0.094 0.000 0.640 18 G HN 0.441 nan 8.290 nan 0.000 0.496 19 D N 2.692 123.005 120.400 -0.144 0.000 2.472 19 D HA 0.411 5.043 4.640 -0.013 0.000 0.237 19 D C -1.702 174.337 176.300 -0.435 0.000 1.141 19 D CA -0.409 53.422 54.000 -0.281 0.000 0.875 19 D CB 0.909 41.630 40.800 -0.132 0.000 1.192 19 D HN 0.187 nan 8.370 nan 0.000 0.450 20 P HA 0.061 nan 4.420 nan 0.000 0.274 20 P C -0.111 176.717 177.300 -0.787 0.000 1.260 20 P CA -0.312 62.313 63.100 -0.792 0.000 0.793 20 P CB 0.424 31.439 31.700 -1.143 0.000 1.048 21 S N -0.048 115.212 115.700 -0.734 0.000 3.149 21 S HA 0.372 4.834 4.470 -0.013 0.000 0.228 21 S C -0.638 173.799 174.600 -0.271 0.000 1.393 21 S CA -0.310 57.645 58.200 -0.408 0.000 1.224 21 S CB -1.451 61.633 63.200 -0.193 0.000 1.112 21 S HN 0.443 nan 8.310 nan 0.000 0.502 22 Y N -4.822 115.440 120.300 -0.062 0.000 2.765 22 Y HA 0.622 5.164 4.550 -0.013 0.000 0.350 22 Y C -3.627 172.369 175.900 0.160 0.000 1.196 22 Y CA -2.863 55.237 58.100 0.001 0.000 1.119 22 Y CB -0.366 38.098 38.460 0.006 0.000 1.368 22 Y HN -0.064 nan 8.280 nan 0.000 0.463 23 P HA 0.159 nan 4.420 nan 0.000 0.265 23 P C -0.777 176.925 177.300 0.670 0.000 1.187 23 P CA 0.996 64.325 63.100 0.383 0.000 0.766 23 P CB 0.196 31.931 31.700 0.059 0.000 0.820 24 H N 1.171 120.550 119.070 0.515 0.000 3.014 24 H HA 0.532 5.080 4.556 -0.013 0.000 0.337 24 H C -1.012 174.508 175.328 0.320 0.000 1.320 24 H CA -1.127 55.202 56.048 0.467 0.000 1.128 24 H CB 0.558 30.508 29.762 0.313 0.000 1.862 24 H HN 0.309 nan 8.280 nan 0.000 0.536 25 I N -0.579 120.086 120.570 0.159 0.000 2.530 25 I HA 0.897 5.059 4.170 -0.013 0.000 0.297 25 I C -0.285 175.876 176.117 0.073 0.000 1.011 25 I CA -0.788 60.471 61.300 -0.069 0.000 1.107 25 I CB 2.121 39.995 38.000 -0.211 0.000 1.285 25 I HN 0.797 nan 8.210 nan 0.000 0.436 26 G N 5.278 114.104 108.800 0.043 0.000 2.695 26 G HA2 0.683 4.635 3.960 -0.013 0.000 0.290 26 G HA3 0.683 4.635 3.960 -0.013 0.000 0.290 26 G C -1.521 173.413 174.900 0.056 0.000 1.410 26 G CA -0.854 44.297 45.100 0.084 0.000 0.844 26 G HN 0.638 nan 8.290 nan 0.000 0.478 27 I N 1.442 122.024 120.570 0.020 0.000 2.355 27 I HA 0.269 4.431 4.170 -0.013 0.000 0.288 27 I C -1.109 174.987 176.117 -0.034 0.000 0.999 27 I CA -0.744 60.568 61.300 0.020 0.000 1.163 27 I CB 1.846 39.849 38.000 0.005 0.000 1.316 27 I HN 0.210 nan 8.210 nan 0.000 0.454 28 D N 7.877 128.310 120.400 0.054 0.000 2.303 28 D HA 0.392 5.024 4.640 -0.013 0.000 0.236 28 D C -0.288 176.073 176.300 0.102 0.000 1.068 28 D CA -0.219 53.814 54.000 0.056 0.000 0.830 28 D CB 2.383 43.288 40.800 0.174 0.000 1.109 28 D HN 0.168 nan 8.370 nan 0.000 0.496 29 I N 2.469 123.062 120.570 0.038 0.000 2.371 29 I HA 0.114 4.276 4.170 -0.013 0.000 0.282 29 I C 0.935 177.100 176.117 0.080 0.000 1.031 29 I CA -0.448 60.907 61.300 0.092 0.000 1.180 29 I CB 0.567 38.625 38.000 0.097 0.000 1.336 29 I HN 0.413 nan 8.210 nan 0.000 0.467 30 K N 1.942 122.448 120.400 0.177 0.000 3.193 30 K HA -0.204 4.108 4.320 -0.013 0.000 0.294 30 K C 0.184 176.789 176.600 0.008 0.000 1.185 30 K CA 0.934 57.339 56.287 0.196 0.000 0.866 30 K CB -0.850 31.717 32.500 0.112 0.000 1.227 30 K HN 0.659 nan 8.250 nan 0.000 0.467 31 S N -0.749 114.749 115.700 -0.337 0.000 2.542 31 S HA 0.254 4.716 4.470 -0.013 0.000 0.276 31 S C 0.169 174.065 174.600 -1.173 0.000 1.148 31 S CA -0.301 57.413 58.200 -0.810 0.000 0.886 31 S CB 2.228 65.219 63.200 -0.348 0.000 1.109 31 S HN 0.093 nan 8.310 nan 0.000 0.458 32 V N 4.365 123.424 119.914 -1.424 0.000 3.078 32 V HA 0.199 4.311 4.120 -0.013 0.000 0.265 32 V C 0.951 176.875 176.094 -0.282 0.000 1.122 32 V CA 1.328 63.208 62.300 -0.701 0.000 1.141 32 V CB -0.639 31.002 31.823 -0.303 0.000 0.735 32 V HN 0.717 nan 8.190 nan 0.000 0.498 33 R N 1.528 121.859 120.500 -0.281 0.000 2.608 33 R HA 0.273 4.606 4.340 -0.013 0.000 0.277 33 R C 0.505 176.723 176.300 -0.138 0.000 1.341 33 R CA -0.057 55.950 56.100 -0.155 0.000 1.199 33 R CB 0.307 30.524 30.300 -0.138 0.000 1.156 33 R HN 0.368 nan 8.270 nan 0.000 0.558 34 S N 2.726 118.372 115.700 -0.088 0.000 2.715 34 S HA -0.079 4.383 4.470 -0.013 0.000 0.318 34 S C 1.193 175.711 174.600 -0.137 0.000 1.242 34 S CA 0.106 58.257 58.200 -0.082 0.000 1.044 34 S CB 0.485 63.684 63.200 -0.001 0.000 0.760 34 S HN 0.450 nan 8.310 nan 0.000 0.501 35 K N 1.670 121.924 120.400 -0.244 0.000 2.365 35 K HA 0.116 4.428 4.320 -0.013 0.000 0.199 35 K C 0.553 176.969 176.600 -0.306 0.000 1.045 35 K CA 0.878 56.954 56.287 -0.352 0.000 0.962 35 K CB -0.013 32.022 32.500 -0.775 0.000 0.759 35 K HN 0.574 nan 8.250 nan 0.000 0.469 36 K N 0.243 120.503 120.400 -0.233 0.000 2.569 36 K HA 0.120 4.432 4.320 -0.013 0.000 0.259 36 K C -1.315 175.285 176.600 0.000 0.000 0.932 36 K CA -0.243 55.995 56.287 -0.082 0.000 0.833 36 K CB 1.586 34.063 32.500 -0.039 0.000 1.340 36 K HN 0.031 nan 8.250 nan 0.000 0.429 37 T N -0.600 113.988 114.554 0.056 0.000 2.864 37 T HA 0.931 5.273 4.350 -0.013 0.000 0.289 37 T C -1.071 173.723 174.700 0.158 0.000 1.082 37 T CA -0.869 61.310 62.100 0.131 0.000 1.009 37 T CB 1.917 70.873 68.868 0.147 0.000 1.234 37 T HN 0.620 nan 8.240 nan 0.000 0.526 38 A N 0.909 123.864 122.820 0.225 0.000 2.520 38 A HA 0.705 5.017 4.320 -0.013 0.000 0.298 38 A C -0.492 177.288 177.584 0.327 0.000 1.051 38 A CA -1.004 51.163 52.037 0.218 0.000 0.690 38 A CB 1.472 20.563 19.000 0.151 0.000 1.281 38 A HN 1.067 nan 8.150 nan 0.000 0.402 39 K N 0.987 121.551 120.400 0.272 0.000 2.448 39 K HA 0.201 4.513 4.320 -0.013 0.000 0.278 39 K C -1.097 175.690 176.600 0.313 0.000 1.009 39 K CA 0.198 56.621 56.287 0.226 0.000 0.995 39 K CB 0.435 32.781 32.500 -0.256 0.000 0.917 39 K HN 0.669 nan 8.250 nan 0.000 0.481 40 W N 5.825 127.217 121.300 0.154 0.000 2.499 40 W HA 0.310 4.961 4.660 -0.014 0.000 0.320 40 W C -1.220 175.382 176.519 0.138 0.000 1.010 40 W CA -1.068 56.360 57.345 0.139 0.000 1.267 40 W CB 0.753 30.302 29.460 0.148 0.000 1.316 40 W HN 0.496 nan 8.180 nan 0.000 0.431 41 N N 7.292 126.010 118.700 0.031 0.000 2.895 41 N HA 0.006 4.738 4.740 -0.013 0.000 0.277 41 N C 0.474 175.756 175.510 -0.380 0.000 1.185 41 N CA 0.018 52.979 53.050 -0.149 0.000 1.106 41 N CB 0.341 38.815 38.487 -0.021 0.000 1.422 41 N HN 0.449 nan 8.380 nan 0.000 0.521 42 M N 1.310 120.385 119.600 -0.875 0.000 2.250 42 M HA -0.037 4.435 4.480 -0.013 0.000 0.337 42 M C -0.350 175.706 176.300 -0.407 0.000 1.161 42 M CA 0.760 55.485 55.300 -0.957 0.000 1.088 42 M CB 0.264 32.093 32.600 -1.286 0.000 1.639 42 M HN 0.336 nan 8.290 nan 0.000 0.447 43 Q N 3.725 123.291 119.800 -0.390 0.000 2.363 43 Q HA 0.270 4.602 4.340 -0.013 0.000 0.265 43 Q C -0.586 175.255 176.000 -0.265 0.000 1.032 43 Q CA -0.632 54.885 55.803 -0.477 0.000 0.746 43 Q CB 1.032 29.225 28.738 -0.908 0.000 1.237 43 Q HN 0.619 nan 8.270 nan 0.000 0.475 44 N N 0.985 119.597 118.700 -0.145 0.000 2.356 44 N HA -0.071 4.662 4.740 -0.013 0.000 0.252 44 N C 1.035 176.519 175.510 -0.044 0.000 1.241 44 N CA 2.086 55.106 53.050 -0.051 0.000 0.861 44 N CB 0.741 39.204 38.487 -0.041 0.000 1.075 44 N HN 0.916 nan 8.380 nan 0.000 0.461 45 G N 2.411 111.221 108.800 0.018 0.000 2.220 45 G HA2 -0.297 3.655 3.960 -0.013 0.000 0.269 45 G HA3 -0.297 3.655 3.960 -0.013 0.000 0.269 45 G C 0.004 174.914 174.900 0.017 0.000 0.977 45 G CA 0.639 45.752 45.100 0.022 0.000 0.634 45 G HN 0.633 nan 8.290 nan 0.000 0.539 46 K N 0.244 120.634 120.400 -0.016 0.000 2.138 46 K HA 0.584 4.896 4.320 -0.013 0.000 0.263 46 K C 0.293 176.979 176.600 0.143 0.000 0.965 46 K CA -0.860 55.422 56.287 -0.008 0.000 0.868 46 K CB 2.539 34.927 32.500 -0.188 0.000 1.083 46 K HN 0.004 nan 8.250 nan 0.000 0.443 47 V N 2.317 122.292 119.914 0.103 0.000 2.521 47 V HA 0.201 4.314 4.120 -0.013 0.000 0.286 47 V C 0.735 176.801 176.094 -0.047 0.000 1.034 47 V CA 0.121 62.427 62.300 0.010 0.000 1.045 47 V CB 0.895 32.714 31.823 -0.007 0.000 0.974 47 V HN 0.960 nan 8.190 nan 0.000 0.480 48 G N 3.346 111.757 108.800 -0.648 0.000 2.714 48 G HA2 0.720 4.672 3.960 -0.013 0.000 0.292 48 G HA3 0.720 4.672 3.960 -0.013 0.000 0.292 48 G C -0.862 173.404 174.900 -1.056 0.000 1.308 48 G CA -0.499 43.966 45.100 -1.059 0.000 0.964 48 G HN 0.580 nan 8.290 nan 0.000 0.484 49 T N -0.275 113.916 114.554 -0.606 0.000 2.876 49 T HA 0.708 5.050 4.350 -0.013 0.000 0.289 49 T C -0.382 174.089 174.700 -0.382 0.000 1.014 49 T CA -0.143 61.703 62.100 -0.423 0.000 0.986 49 T CB 1.760 70.425 68.868 -0.338 0.000 1.021 49 T HN 1.016 nan 8.240 nan 0.000 0.458 50 A N 2.521 124.955 122.820 -0.643 0.000 2.355 50 A HA 0.765 5.077 4.320 -0.013 0.000 0.317 50 A C -1.117 176.039 177.584 -0.713 0.000 1.094 50 A CA -0.726 50.894 52.037 -0.695 0.000 0.764 50 A CB 0.941 19.263 19.000 -1.130 0.000 1.230 50 A HN 0.890 nan 8.150 nan 0.000 0.448 51 H N 1.692 120.638 119.070 -0.207 0.000 2.658 51 H HA 0.512 5.061 4.556 -0.012 0.000 0.337 51 H C -1.447 173.841 175.328 -0.066 0.000 1.009 51 H CA -0.293 55.687 56.048 -0.113 0.000 1.231 51 H CB 1.586 31.297 29.762 -0.084 0.000 1.508 51 H HN 0.483 nan 8.280 nan 0.000 0.517 52 I N 4.842 125.455 120.570 0.072 0.000 2.474 52 I HA 0.355 4.518 4.170 -0.013 0.000 0.294 52 I C 0.266 176.420 176.117 0.061 0.000 1.005 52 I CA -0.523 60.834 61.300 0.096 0.000 1.113 52 I CB 1.762 39.843 38.000 0.136 0.000 1.289 52 I HN 0.432 nan 8.210 nan 0.000 0.436 53 I N 2.675 123.243 120.570 -0.005 0.000 2.994 53 I HA 0.727 4.889 4.170 -0.013 0.000 0.306 53 I C -1.731 174.243 176.117 -0.238 0.000 1.195 53 I CA -1.081 60.123 61.300 -0.161 0.000 1.001 53 I CB 2.620 40.550 38.000 -0.118 0.000 1.244 53 I HN 0.608 nan 8.210 nan 0.000 0.437 54 Y N 3.302 123.236 120.300 -0.611 0.000 2.521 54 Y HA 0.512 5.054 4.550 -0.012 0.000 0.326 54 Y C -2.123 173.540 175.900 -0.395 0.000 1.176 54 Y CA -0.706 57.074 58.100 -0.534 0.000 1.079 54 Y CB 1.797 39.771 38.460 -0.809 0.000 1.341 54 Y HN 0.957 nan 8.280 nan 0.000 0.456 55 N N 0.422 118.527 118.700 -0.992 0.000 2.331 55 N HA 0.336 5.069 4.740 -0.013 0.000 0.280 55 N C -0.505 174.486 175.510 -0.865 0.000 1.155 55 N CA -0.275 52.374 53.050 -0.669 0.000 0.822 55 N CB 1.831 40.102 38.487 -0.360 0.000 1.619 55 N HN 0.463 nan 8.380 nan 0.000 0.476 56 S N -0.118 115.315 115.700 -0.445 0.000 2.507 56 S HA -0.082 4.380 4.470 -0.013 0.000 0.235 56 S C 1.272 175.747 174.600 -0.208 0.000 0.988 56 S CA 0.655 58.702 58.200 -0.255 0.000 0.944 56 S CB -0.456 62.722 63.200 -0.038 0.000 0.762 56 S HN 0.378 nan 8.310 nan 0.000 0.526 57 V N 2.678 122.463 119.914 -0.215 0.000 2.283 57 V HA -0.099 4.014 4.120 -0.013 0.000 0.243 57 V C 2.179 178.176 176.094 -0.162 0.000 1.039 57 V CA 1.977 64.185 62.300 -0.154 0.000 1.016 57 V CB -0.572 31.171 31.823 -0.132 0.000 0.650 57 V HN 0.464 nan 8.190 nan 0.000 0.449 58 D N -0.430 119.843 120.400 -0.211 0.000 2.289 58 D HA 0.000 4.633 4.640 -0.013 0.000 0.207 58 D C 0.772 176.962 176.300 -0.182 0.000 0.966 58 D CA 0.183 54.076 54.000 -0.178 0.000 0.868 58 D CB -0.135 40.561 40.800 -0.173 0.000 0.943 58 D HN 0.432 nan 8.370 nan 0.000 0.514 59 K N 0.363 120.597 120.400 -0.277 0.000 3.257 59 K HA -0.232 4.080 4.320 -0.013 0.000 0.270 59 K C 0.052 176.629 176.600 -0.039 0.000 0.984 59 K CA 0.290 56.484 56.287 -0.155 0.000 0.739 59 K CB -1.216 31.255 32.500 -0.048 0.000 1.351 59 K HN 0.120 nan 8.250 nan 0.000 0.463 60 R N 1.304 121.738 120.500 -0.109 0.000 2.502 60 R HA 0.328 4.661 4.340 -0.013 0.000 0.298 60 R C -1.461 174.938 176.300 0.164 0.000 1.018 60 R CA -0.881 55.235 56.100 0.027 0.000 0.899 60 R CB 0.947 31.215 30.300 -0.053 0.000 1.181 60 R HN 0.168 nan 8.270 nan 0.000 0.444 61 L N 3.230 124.629 121.223 0.295 0.000 2.257 61 L HA 0.517 4.849 4.340 -0.013 0.000 0.290 61 L C -1.172 175.818 176.870 0.199 0.000 1.044 61 L CA 0.473 55.498 54.840 0.308 0.000 0.810 61 L CB 1.573 43.827 42.059 0.326 0.000 1.193 61 L HN 0.561 nan 8.230 nan 0.000 0.425 62 S N 3.586 119.365 115.700 0.133 0.000 2.542 62 S HA 0.968 5.430 4.470 -0.013 0.000 0.293 62 S C -0.818 173.837 174.600 0.092 0.000 1.089 62 S CA -0.435 57.824 58.200 0.097 0.000 0.961 62 S CB 1.857 65.083 63.200 0.045 0.000 1.062 62 S HN 0.919 nan 8.310 nan 0.000 0.483 63 A N 1.568 124.435 122.820 0.078 0.000 2.486 63 A HA 0.835 5.147 4.320 -0.013 0.000 0.300 63 A C -1.466 176.132 177.584 0.023 0.000 1.048 63 A CA -0.653 51.418 52.037 0.058 0.000 0.696 63 A CB 1.334 20.372 19.000 0.064 0.000 1.278 63 A HN 0.624 nan 8.150 nan 0.000 0.405 64 V N 1.943 121.867 119.914 0.015 0.000 2.577 64 V HA 0.572 4.684 4.120 -0.013 0.000 0.303 64 V C -0.675 175.392 176.094 -0.045 0.000 1.042 64 V CA -0.518 61.788 62.300 0.011 0.000 0.872 64 V CB 1.658 33.516 31.823 0.057 0.000 0.998 64 V HN 0.751 nan 8.190 nan 0.000 0.423 65 V N 3.934 123.788 119.914 -0.100 0.000 2.604 65 V HA 0.919 5.031 4.120 -0.013 0.000 0.305 65 V C -0.087 175.968 176.094 -0.066 0.000 1.043 65 V CA -0.212 61.982 62.300 -0.176 0.000 0.888 65 V CB 2.103 33.671 31.823 -0.425 0.000 0.995 65 V HN 1.088 nan 8.190 nan 0.000 0.429 66 S N 3.411 119.044 115.700 -0.112 0.000 2.615 66 S HA 0.813 5.275 4.470 -0.013 0.000 0.269 66 S C -1.814 172.644 174.600 -0.238 0.000 1.161 66 S CA -0.793 57.373 58.200 -0.056 0.000 0.817 66 S CB 1.706 64.929 63.200 0.038 0.000 1.131 66 S HN 0.398 nan 8.310 nan 0.000 0.467 67 Y N -0.039 120.325 120.300 0.106 0.000 2.536 67 Y HA 0.650 5.192 4.550 -0.014 0.000 0.347 67 Y C -2.607 173.314 175.900 0.036 0.000 1.000 67 Y CA -2.136 55.995 58.100 0.052 0.000 1.051 67 Y CB 1.290 39.793 38.460 0.071 0.000 1.259 67 Y HN 0.492 nan 8.280 nan 0.000 0.468 68 P HA 0.050 nan 4.420 nan 0.000 0.265 68 P C -0.966 176.395 177.300 0.101 0.000 1.193 68 P CA 0.317 63.482 63.100 0.109 0.000 0.765 68 P CB 0.190 31.938 31.700 0.080 0.000 0.823 69 N N 0.731 119.476 118.700 0.075 0.000 2.607 69 N HA -0.009 4.723 4.740 -0.013 0.000 0.285 69 N C -0.739 174.815 175.510 0.073 0.000 1.151 69 N CA 1.538 54.624 53.050 0.060 0.000 0.749 69 N CB -1.151 37.360 38.487 0.040 0.000 0.923 69 N HN 0.600 nan 8.380 nan 0.000 0.552 70 A N 0.220 123.096 122.820 0.093 0.000 2.583 70 A HA 0.465 4.777 4.320 -0.013 0.000 0.292 70 A C -1.307 176.347 177.584 0.117 0.000 1.045 70 A CA -0.952 51.151 52.037 0.110 0.000 0.672 70 A CB 1.101 20.201 19.000 0.168 0.000 1.283 70 A HN 0.157 nan 8.150 nan 0.000 0.419 71 D N 1.583 122.048 120.400 0.109 0.000 2.382 71 D HA 0.428 5.060 4.640 -0.013 0.000 0.240 71 D C 0.567 176.953 176.300 0.144 0.000 1.146 71 D CA 0.927 54.989 54.000 0.103 0.000 0.897 71 D CB 1.160 42.010 40.800 0.084 0.000 1.197 71 D HN 0.691 nan 8.370 nan 0.000 0.432 72 S N -0.604 115.167 115.700 0.119 0.000 2.537 72 S HA 0.709 5.171 4.470 -0.013 0.000 0.301 72 S C -0.400 174.274 174.600 0.124 0.000 1.092 72 S CA -1.045 57.231 58.200 0.128 0.000 1.048 72 S CB 1.988 65.238 63.200 0.083 0.000 1.053 72 S HN 0.499 nan 8.310 nan 0.000 0.501 73 A N 2.173 125.078 122.820 0.142 0.000 2.310 73 A HA 0.736 5.048 4.320 -0.013 0.000 0.299 73 A C 0.134 177.750 177.584 0.053 0.000 1.147 73 A CA -0.546 51.565 52.037 0.123 0.000 0.818 73 A CB 0.404 19.516 19.000 0.186 0.000 1.096 73 A HN 0.828 nan 8.150 nan 0.000 0.495 74 T N 0.767 115.356 114.554 0.059 0.000 2.900 74 T HA 0.628 4.971 4.350 -0.013 0.000 0.295 74 T C -1.191 173.543 174.700 0.058 0.000 1.044 74 T CA -0.443 61.683 62.100 0.044 0.000 0.995 74 T CB 1.615 70.507 68.868 0.041 0.000 1.072 74 T HN 1.201 nan 8.240 nan 0.000 0.473 75 V N 1.625 121.574 119.914 0.059 0.000 2.891 75 V HA 0.765 4.878 4.120 -0.013 0.000 0.304 75 V C -1.437 174.717 176.094 0.100 0.000 1.171 75 V CA -0.245 62.104 62.300 0.082 0.000 0.943 75 V CB 2.337 34.210 31.823 0.083 0.000 1.037 75 V HN 0.967 nan 8.190 nan 0.000 0.427 76 S N 4.756 120.531 115.700 0.125 0.000 2.595 76 S HA 0.879 5.341 4.470 -0.013 0.000 0.281 76 S C -1.930 172.820 174.600 0.251 0.000 1.117 76 S CA -0.511 57.779 58.200 0.150 0.000 0.873 76 S CB 2.016 65.273 63.200 0.094 0.000 1.108 76 S HN 0.955 nan 8.310 nan 0.000 0.477 77 Y N 1.108 121.451 120.300 0.072 0.000 2.436 77 Y HA 0.278 4.821 4.550 -0.012 0.000 0.327 77 Y C -1.787 174.161 175.900 0.080 0.000 1.138 77 Y CA -0.915 57.228 58.100 0.072 0.000 1.042 77 Y CB 1.112 39.621 38.460 0.081 0.000 1.302 77 Y HN 0.587 nan 8.280 nan 0.000 0.439 78 D N 4.860 124.954 120.400 -0.511 0.000 2.348 78 D HA 0.420 5.052 4.640 -0.013 0.000 0.253 78 D C -0.936 175.076 176.300 -0.480 0.000 1.161 78 D CA 0.548 54.328 54.000 -0.367 0.000 0.876 78 D CB 1.943 42.571 40.800 -0.286 0.000 1.160 78 D HN 0.375 nan 8.370 nan 0.000 0.459 79 V N 2.439 122.285 119.914 -0.114 0.000 2.903 79 V HA 0.092 4.205 4.120 -0.013 0.000 0.289 79 V C -1.803 174.364 176.094 0.121 0.000 1.355 79 V CA -0.868 61.433 62.300 0.001 0.000 0.953 79 V CB 2.379 34.289 31.823 0.147 0.000 1.102 79 V HN 0.413 nan 8.190 nan 0.000 0.435 80 D N 5.711 126.145 120.400 0.057 0.000 2.380 80 D HA 0.312 4.945 4.640 -0.013 0.000 0.230 80 D C 1.159 177.460 176.300 0.003 0.000 1.154 80 D CA -0.177 53.859 54.000 0.061 0.000 0.859 80 D CB 1.525 42.307 40.800 -0.029 0.000 1.045 80 D HN 0.629 nan 8.370 nan 0.000 0.495 81 L N 2.775 124.011 121.223 0.022 0.000 2.353 81 L HA -0.127 4.205 4.340 -0.013 0.000 0.220 81 L C 1.592 178.297 176.870 -0.275 0.000 1.133 81 L CA 0.606 55.394 54.840 -0.088 0.000 0.798 81 L CB -0.080 41.898 42.059 -0.135 0.000 0.922 81 L HN 0.366 nan 8.230 nan 0.000 0.445 82 D N 0.345 120.417 120.400 -0.547 0.000 2.178 82 D HA -0.149 4.483 4.640 -0.013 0.000 0.201 82 D C 1.555 177.456 176.300 -0.666 0.000 0.980 82 D CA 1.068 54.315 54.000 -1.255 0.000 0.842 82 D CB -0.161 40.014 40.800 -1.041 0.000 0.948 82 D HN 0.414 nan 8.370 nan 0.000 0.472 83 N N 0.074 118.589 118.700 -0.308 0.000 2.467 83 N HA -0.029 4.703 4.740 -0.013 0.000 0.184 83 N C 1.598 177.088 175.510 -0.033 0.000 1.106 83 N CA 0.178 53.147 53.050 -0.136 0.000 0.892 83 N CB 0.905 39.343 38.487 -0.081 0.000 0.969 83 N HN 0.138 nan 8.380 nan 0.000 0.454 84 V N -0.028 119.879 119.914 -0.011 0.000 3.013 84 V HA 0.236 4.349 4.120 -0.013 0.000 0.238 84 V C 0.815 176.986 176.094 0.128 0.000 1.161 84 V CA 0.384 62.722 62.300 0.064 0.000 1.170 84 V CB 0.536 32.401 31.823 0.069 0.000 0.917 84 V HN -0.001 nan 8.190 nan 0.000 0.478 85 L N 2.085 123.420 121.223 0.187 0.000 2.352 85 L HA 0.478 4.810 4.340 -0.013 0.000 0.269 85 L C -2.263 174.887 176.870 0.467 0.000 1.034 85 L CA -1.840 53.168 54.840 0.280 0.000 0.806 85 L CB 1.444 43.663 42.059 0.267 0.000 1.244 85 L HN 0.078 nan 8.230 nan 0.000 0.447 86 P HA 0.020 nan 4.420 nan 0.000 0.274 86 P C 0.067 177.433 177.300 0.109 0.000 1.256 86 P CA -0.300 62.960 63.100 0.267 0.000 0.795 86 P CB 0.923 32.716 31.700 0.156 0.000 1.038 87 E N 0.028 120.040 120.200 -0.314 0.000 2.118 87 E HA -0.146 4.196 4.350 -0.013 0.000 0.195 87 E C -0.315 175.921 176.600 -0.607 0.000 0.992 87 E CA 1.065 56.865 56.400 -1.000 0.000 0.804 87 E CB 0.017 29.200 29.700 -0.862 0.000 0.741 87 E HN 0.405 nan 8.360 nan 0.000 0.458 88 W N 0.197 121.376 121.300 -0.201 0.000 2.573 88 W HA 0.408 5.060 4.660 -0.013 0.000 0.326 88 W C -0.434 176.054 176.519 -0.052 0.000 1.049 88 W CA -0.748 56.524 57.345 -0.121 0.000 1.220 88 W CB 1.550 30.908 29.460 -0.170 0.000 1.373 88 W HN -0.181 nan 8.180 nan 0.000 0.507 89 V N -0.033 119.988 119.914 0.178 0.000 3.181 89 V HA 0.681 4.794 4.120 -0.013 0.000 0.307 89 V C -0.913 175.224 176.094 0.071 0.000 1.310 89 V CA -1.809 60.550 62.300 0.099 0.000 1.067 89 V CB 2.199 34.050 31.823 0.047 0.000 1.081 89 V HN 0.543 nan 8.190 nan 0.000 0.453 90 R N 0.247 120.744 120.500 -0.004 0.000 2.740 90 R HA 0.823 5.155 4.340 -0.013 0.000 0.282 90 R C -1.096 175.085 176.300 -0.198 0.000 0.969 90 R CA -0.537 55.531 56.100 -0.054 0.000 0.918 90 R CB 2.280 32.546 30.300 -0.057 0.000 1.175 90 R HN 1.024 nan 8.270 nan 0.000 0.464 91 V N -0.927 118.846 119.914 -0.235 0.000 2.630 91 V HA 1.007 5.119 4.120 -0.013 0.000 0.305 91 V C 0.097 175.996 176.094 -0.327 0.000 1.046 91 V CA -0.405 61.645 62.300 -0.417 0.000 0.934 91 V CB 1.617 33.165 31.823 -0.457 0.000 1.003 91 V HN 0.917 nan 8.190 nan 0.000 0.451 92 G N 2.228 110.534 108.800 -0.823 0.000 2.606 92 G HA2 0.636 4.588 3.960 -0.013 0.000 0.300 92 G HA3 0.636 4.588 3.960 -0.013 0.000 0.300 92 G C -1.937 172.444 174.900 -0.864 0.000 1.360 92 G CA -1.021 43.655 45.100 -0.706 0.000 0.783 92 G HN 0.862 nan 8.290 nan 0.000 0.484 93 L N 0.479 121.360 121.223 -0.569 0.000 2.362 93 L HA 0.784 5.116 4.340 -0.013 0.000 0.271 93 L C -0.063 176.773 176.870 -0.056 0.000 1.002 93 L CA -0.861 53.719 54.840 -0.433 0.000 0.818 93 L CB 2.238 43.806 42.059 -0.819 0.000 1.298 93 L HN 0.574 nan 8.230 nan 0.000 0.420 94 S N 1.487 117.170 115.700 -0.028 0.000 2.549 94 S HA 0.954 5.416 4.470 -0.013 0.000 0.280 94 S C -1.267 173.260 174.600 -0.121 0.000 1.109 94 S CA -0.188 57.964 58.200 -0.081 0.000 0.905 94 S CB 1.999 65.066 63.200 -0.221 0.000 1.081 94 S HN 0.801 nan 8.310 nan 0.000 0.477 95 A N 1.802 124.555 122.820 -0.112 0.000 2.609 95 A HA 0.933 5.245 4.320 -0.013 0.000 0.291 95 A C -0.667 176.877 177.584 -0.066 0.000 1.096 95 A CA -0.268 51.722 52.037 -0.078 0.000 0.684 95 A CB 1.257 20.220 19.000 -0.061 0.000 1.282 95 A HN 1.773 nan 8.150 nan 0.000 0.412 96 S N -0.832 114.846 115.700 -0.038 0.000 2.643 96 S HA 0.921 5.383 4.470 -0.013 0.000 0.270 96 S C -0.624 173.969 174.600 -0.013 0.000 1.166 96 S CA 0.103 58.283 58.200 -0.034 0.000 0.815 96 S CB 1.403 64.579 63.200 -0.041 0.000 1.139 96 S HN 2.261 nan 8.310 nan 0.000 0.472 97 T N -2.096 112.445 114.554 -0.022 0.000 2.900 97 T HA 0.865 5.207 4.350 -0.013 0.000 0.303 97 T C 0.315 174.985 174.700 -0.049 0.000 1.142 97 T CA -0.248 61.839 62.100 -0.021 0.000 1.007 97 T CB 1.212 70.074 68.868 -0.010 0.000 1.156 97 T HN 1.326 nan 8.240 nan 0.000 0.490 98 G N 0.276 109.027 108.800 -0.081 0.000 3.364 98 G HA2 0.474 4.426 3.960 -0.013 0.000 0.191 98 G HA3 0.474 4.426 3.960 -0.013 0.000 0.191 98 G C 0.542 175.349 174.900 -0.154 0.000 1.352 98 G CA -0.149 44.882 45.100 -0.116 0.000 0.758 98 G HN 0.729 nan 8.290 nan 0.000 0.730 99 L N -0.486 120.586 121.223 -0.252 0.000 2.027 99 L HA 0.292 4.624 4.340 -0.013 0.000 0.206 99 L C 0.519 177.153 176.870 -0.395 0.000 1.074 99 L CA 0.944 55.563 54.840 -0.368 0.000 0.745 99 L CB -0.698 41.033 42.059 -0.548 0.000 0.898 99 L HN 0.304 nan 8.230 nan 0.000 0.433 100 Y N 0.844 121.051 120.300 -0.155 0.000 2.403 100 Y HA 0.493 5.037 4.550 -0.010 0.000 0.323 100 Y C 0.581 176.433 175.900 -0.079 0.000 1.226 100 Y CA -1.044 56.997 58.100 -0.098 0.000 1.235 100 Y CB 0.687 39.093 38.460 -0.091 0.000 1.248 100 Y HN 0.053 nan 8.280 nan 0.000 0.489 101 K N 0.707 121.196 120.400 0.149 0.000 2.283 101 K HA 0.755 5.067 4.320 -0.013 0.000 0.257 101 K C -1.415 175.237 176.600 0.086 0.000 1.066 101 K CA -0.889 55.446 56.287 0.080 0.000 0.891 101 K CB 2.500 35.026 32.500 0.043 0.000 1.438 101 K HN 0.849 nan 8.250 nan 0.000 0.464 102 E N -1.107 119.134 120.200 0.069 0.000 2.411 102 E HA 0.200 4.543 4.350 -0.013 0.000 0.279 102 E C -1.348 175.293 176.600 0.069 0.000 1.132 102 E CA -0.968 55.478 56.400 0.077 0.000 0.876 102 E CB 0.618 30.378 29.700 0.099 0.000 1.335 102 E HN 0.688 nan 8.360 nan 0.000 0.436 103 T N -0.746 113.855 114.554 0.079 0.000 2.909 103 T HA 0.465 4.807 4.350 -0.013 0.000 0.289 103 T C -0.243 174.517 174.700 0.099 0.000 1.005 103 T CA -0.679 61.465 62.100 0.074 0.000 1.084 103 T CB 0.330 69.244 68.868 0.077 0.000 0.975 103 T HN 0.513 nan 8.240 nan 0.000 0.509 104 N N 1.313 120.058 118.700 0.074 0.000 2.813 104 N HA 0.262 4.994 4.740 -0.013 0.000 0.282 104 N C -1.061 174.488 175.510 0.066 0.000 1.748 104 N CA -0.552 52.547 53.050 0.081 0.000 0.860 104 N CB 1.027 39.531 38.487 0.028 0.000 1.204 104 N HN 0.581 nan 8.380 nan 0.000 0.490 105 T N 1.427 116.051 114.554 0.116 0.000 2.780 105 T HA 0.302 4.644 4.350 -0.013 0.000 0.294 105 T C 0.186 174.973 174.700 0.146 0.000 0.949 105 T CA -0.142 62.014 62.100 0.094 0.000 1.074 105 T CB 0.969 69.899 68.868 0.104 0.000 0.910 105 T HN 0.118 nan 8.240 nan 0.000 0.501 106 I N 4.773 125.381 120.570 0.064 0.000 2.330 106 I HA 0.210 4.372 4.170 -0.013 0.000 0.289 106 I C 0.480 176.730 176.117 0.221 0.000 1.001 106 I CA -0.611 60.770 61.300 0.135 0.000 1.193 106 I CB 1.341 39.316 38.000 -0.042 0.000 1.345 106 I HN 0.527 nan 8.210 nan 0.000 0.461 107 L N 4.579 125.992 121.223 0.317 0.000 2.307 107 L HA 0.090 4.422 4.340 -0.013 0.000 0.211 107 L C 0.889 178.052 176.870 0.489 0.000 1.099 107 L CA 0.810 55.860 54.840 0.349 0.000 0.816 107 L CB -0.329 41.862 42.059 0.221 0.000 0.952 107 L HN 0.798 nan 8.230 nan 0.000 0.455 108 S N -3.156 112.865 115.700 0.536 0.000 2.567 108 S HA 0.536 4.998 4.470 -0.013 0.000 0.270 108 S C -2.033 173.002 174.600 0.726 0.000 1.152 108 S CA -0.834 57.700 58.200 0.555 0.000 0.835 108 S CB 1.623 65.021 63.200 0.330 0.000 1.115 108 S HN 0.090 nan 8.310 nan 0.000 0.459 109 W N 2.195 123.793 121.300 0.498 0.000 3.615 109 W HA 0.677 5.330 4.660 -0.012 0.000 0.319 109 W C -1.394 175.376 176.519 0.418 0.000 1.172 109 W CA -0.153 57.506 57.345 0.524 0.000 1.240 109 W CB 1.416 31.268 29.460 0.653 0.000 1.313 109 W HN 1.329 nan 8.180 nan 0.000 0.487 110 S N 4.692 120.574 115.700 0.303 0.000 2.599 110 S HA 0.899 5.361 4.470 -0.013 0.000 0.287 110 S C -1.675 172.722 174.600 -0.337 0.000 1.105 110 S CA -0.635 57.453 58.200 -0.186 0.000 0.899 110 S CB 2.705 65.889 63.200 -0.027 0.000 1.100 110 S HN 0.714 nan 8.310 nan 0.000 0.482 111 F N 0.516 119.840 119.950 -1.043 0.000 2.596 111 F HA 0.665 5.185 4.527 -0.012 0.000 0.311 111 F C -1.232 174.224 175.800 -0.574 0.000 1.116 111 F CA 0.040 57.536 58.000 -0.840 0.000 0.957 111 F CB 2.150 40.334 39.000 -1.360 0.000 1.250 111 F HN 0.772 nan 8.300 nan 0.000 0.444 112 T N 3.468 117.512 114.554 -0.849 0.000 2.916 112 T HA 0.571 4.913 4.350 -0.013 0.000 0.298 112 T C -1.454 172.879 174.700 -0.613 0.000 1.031 112 T CA -0.779 61.040 62.100 -0.468 0.000 0.993 112 T CB 1.661 70.416 68.868 -0.188 0.000 1.045 112 T HN 0.590 nan 8.240 nan 0.000 0.454 113 S N 2.379 117.910 115.700 -0.281 0.000 2.547 113 S HA 0.723 5.185 4.470 -0.013 0.000 0.281 113 S C -1.547 173.049 174.600 -0.007 0.000 1.118 113 S CA -0.802 57.344 58.200 -0.090 0.000 0.947 113 S CB 0.726 63.998 63.200 0.119 0.000 1.053 113 S HN 0.608 nan 8.310 nan 0.000 0.482 114 K N 3.079 123.483 120.400 0.007 0.000 2.464 114 K HA 0.585 4.897 4.320 -0.013 0.000 0.253 114 K C -1.549 175.046 176.600 -0.010 0.000 0.933 114 K CA -0.643 55.637 56.287 -0.011 0.000 0.801 114 K CB 2.114 34.587 32.500 -0.045 0.000 1.271 114 K HN 0.503 nan 8.250 nan 0.000 0.430 115 L N 3.203 124.407 121.223 -0.032 0.000 2.372 115 L HA 0.398 4.730 4.340 -0.013 0.000 0.274 115 L C -0.878 175.960 176.870 -0.054 0.000 0.988 115 L CA -0.943 53.862 54.840 -0.058 0.000 0.833 115 L CB 1.419 43.400 42.059 -0.130 0.000 1.236 115 L HN 0.370 nan 8.230 nan 0.000 0.410 116 K N 2.583 122.953 120.400 -0.051 0.000 2.240 116 K HA 0.414 4.727 4.320 -0.013 0.000 0.271 116 K C -0.290 176.290 176.600 -0.035 0.000 1.018 116 K CA -0.217 56.038 56.287 -0.053 0.000 0.874 116 K CB 2.201 34.662 32.500 -0.064 0.000 1.098 116 K HN 0.432 nan 8.250 nan 0.000 0.458 117 S N 1.601 117.288 115.700 -0.022 0.000 2.758 117 S HA 0.239 4.701 4.470 -0.013 0.000 0.292 117 S C -0.027 174.575 174.600 0.003 0.000 1.131 117 S CA -0.744 57.453 58.200 -0.005 0.000 0.997 117 S CB 0.485 63.689 63.200 0.006 0.000 1.111 117 S HN 0.512 nan 8.310 nan 0.000 0.552 118 N N 1.778 120.486 118.700 0.013 0.000 2.814 118 N HA 0.300 5.032 4.740 -0.013 0.000 0.304 118 N C -1.057 174.465 175.510 0.019 0.000 1.211 118 N CA 0.213 53.272 53.050 0.015 0.000 1.158 118 N CB -0.034 38.465 38.487 0.020 0.000 1.458 118 N HN 0.321 nan 8.380 nan 0.000 0.519 119 S N -1.564 114.147 115.700 0.018 0.000 2.636 119 S HA 0.317 4.779 4.470 -0.013 0.000 0.266 119 S C -0.777 173.842 174.600 0.032 0.000 1.147 119 S CA -1.168 57.048 58.200 0.026 0.000 0.815 119 S CB 0.738 63.958 63.200 0.034 0.000 1.119 119 S HN 0.415 nan 8.310 nan 0.000 0.470 120 T N 0.841 115.422 114.554 0.044 0.000 2.799 120 T HA 0.290 4.632 4.350 -0.013 0.000 0.296 120 T C 0.332 175.108 174.700 0.126 0.000 0.947 120 T CA 0.198 62.338 62.100 0.066 0.000 1.141 120 T CB -0.177 68.725 68.868 0.056 0.000 0.891 120 T HN 0.795 nan 8.240 nan 0.000 0.533 121 H N 1.023 120.092 119.070 -0.002 0.000 2.445 121 H HA -0.164 4.384 4.556 -0.013 0.000 0.322 121 H C -0.454 174.875 175.328 0.002 0.000 1.053 121 H CA 0.871 56.918 56.048 -0.003 0.000 1.109 121 H CB -1.032 28.728 29.762 -0.004 0.000 1.546 121 H HN 0.809 nan 8.280 nan 0.000 0.397 122 E N 1.224 121.465 120.200 0.068 0.000 2.490 122 E HA 0.283 4.626 4.350 -0.013 0.000 0.232 122 E C -0.496 176.111 176.600 0.011 0.000 1.091 122 E CA -0.217 56.224 56.400 0.068 0.000 1.050 122 E CB 0.511 30.242 29.700 0.052 0.000 1.342 122 E HN 0.314 nan 8.360 nan 0.000 0.454 123 T N 1.829 116.378 114.554 -0.008 0.000 2.829 123 T HA 0.474 4.816 4.350 -0.013 0.000 0.282 123 T C -0.229 174.480 174.700 0.014 0.000 0.990 123 T CA -0.803 61.274 62.100 -0.039 0.000 1.028 123 T CB 0.722 69.518 68.868 -0.121 0.000 0.951 123 T HN 0.101 nan 8.240 nan 0.000 0.460 124 N N 1.395 120.103 118.700 0.013 0.000 2.372 124 N HA 0.738 5.470 4.740 -0.013 0.000 0.291 124 N C -0.976 174.557 175.510 0.038 0.000 1.024 124 N CA -0.472 52.606 53.050 0.046 0.000 0.873 124 N CB 1.737 40.261 38.487 0.061 0.000 1.206 124 N HN 0.819 nan 8.380 nan 0.000 0.486 125 A N 1.238 124.094 122.820 0.060 0.000 2.498 125 A HA 0.794 5.106 4.320 -0.013 0.000 0.298 125 A C -1.692 175.950 177.584 0.097 0.000 1.075 125 A CA -0.526 51.544 52.037 0.056 0.000 0.714 125 A CB 1.224 20.239 19.000 0.025 0.000 1.299 125 A HN 0.542 nan 8.150 nan 0.000 0.407 126 L N 1.237 122.523 121.223 0.105 0.000 2.436 126 L HA 0.810 5.142 4.340 -0.013 0.000 0.268 126 L C -1.195 175.739 176.870 0.108 0.000 0.974 126 L CA -0.068 54.861 54.840 0.149 0.000 0.826 126 L CB 2.019 44.217 42.059 0.231 0.000 1.291 126 L HN 0.957 nan 8.230 nan 0.000 0.406 127 H N 4.251 123.301 119.070 -0.033 0.000 2.856 127 H HA 0.723 5.271 4.556 -0.012 0.000 0.355 127 H C -1.869 173.353 175.328 -0.176 0.000 1.079 127 H CA -0.631 55.313 56.048 -0.173 0.000 1.240 127 H CB 1.413 31.083 29.762 -0.154 0.000 1.701 127 H HN 0.528 nan 8.280 nan 0.000 0.527 128 F N 3.195 122.470 119.950 -1.124 0.000 2.601 128 F HA 0.611 5.130 4.527 -0.012 0.000 0.309 128 F C -1.748 173.352 175.800 -1.167 0.000 1.089 128 F CA -1.361 55.966 58.000 -1.120 0.000 0.940 128 F CB 1.708 40.000 39.000 -1.180 0.000 1.273 128 F HN 0.590 nan 8.300 nan 0.000 0.450 129 M N 4.151 123.331 119.600 -0.700 0.000 2.213 129 M HA 0.614 5.086 4.480 -0.013 0.000 0.286 129 M C -2.501 173.529 176.300 -0.450 0.000 1.008 129 M CA -0.337 54.703 55.300 -0.433 0.000 0.937 129 M CB 1.548 34.041 32.600 -0.178 0.000 1.600 129 M HN 0.668 nan 8.290 nan 0.000 0.450 130 F N 3.957 123.905 119.950 -0.003 0.000 2.449 130 F HA 0.467 4.988 4.527 -0.010 0.000 0.342 130 F C 0.718 176.403 175.800 -0.191 0.000 1.127 130 F CA -0.553 57.329 58.000 -0.197 0.000 0.975 130 F CB 1.214 40.002 39.000 -0.352 0.000 1.146 130 F HN 0.618 nan 8.300 nan 0.000 0.444 131 N N 1.257 119.938 118.700 -0.032 0.000 2.257 131 N HA 0.029 4.762 4.740 -0.013 0.000 0.200 131 N C -0.356 175.135 175.510 -0.032 0.000 1.163 131 N CA 0.239 53.301 53.050 0.020 0.000 0.891 131 N CB 0.707 39.222 38.487 0.047 0.000 1.067 131 N HN 0.517 nan 8.380 nan 0.000 0.497 132 Q N -0.038 119.665 119.800 -0.162 0.000 2.271 132 Q HA 0.398 4.730 4.340 -0.013 0.000 0.268 132 Q C -1.900 173.963 176.000 -0.229 0.000 1.021 132 Q CA -0.322 55.433 55.803 -0.080 0.000 0.802 132 Q CB 1.130 29.874 28.738 0.010 0.000 1.282 132 Q HN -0.088 nan 8.270 nan 0.000 0.431 133 F N 1.710 121.725 119.950 0.107 0.000 2.411 133 F HA 0.532 5.053 4.527 -0.010 0.000 0.352 133 F C 0.687 176.510 175.800 0.038 0.000 1.123 133 F CA -0.552 57.476 58.000 0.047 0.000 1.044 133 F CB 1.663 40.669 39.000 0.009 0.000 1.135 133 F HN 0.525 nan 8.300 nan 0.000 0.461 134 S N 2.457 118.255 115.700 0.164 0.000 2.693 134 S HA 0.306 4.768 4.470 -0.013 0.000 0.276 134 S C 1.224 175.879 174.600 0.091 0.000 1.192 134 S CA -0.818 57.446 58.200 0.108 0.000 0.994 134 S CB 1.552 64.795 63.200 0.073 0.000 1.012 134 S HN 0.782 nan 8.310 nan 0.000 0.550 135 K N 0.051 120.488 120.400 0.062 0.000 2.063 135 K HA -0.161 4.151 4.320 -0.013 0.000 0.208 135 K C -0.041 176.576 176.600 0.029 0.000 1.048 135 K CA 1.878 58.190 56.287 0.042 0.000 0.928 135 K CB -0.295 32.223 32.500 0.031 0.000 0.713 135 K HN 0.751 nan 8.250 nan 0.000 0.442 136 D N 0.936 121.351 120.400 0.026 0.000 2.514 136 D HA 0.044 4.676 4.640 -0.013 0.000 0.267 136 D C -1.331 174.976 176.300 0.012 0.000 1.165 136 D CA -0.373 53.634 54.000 0.012 0.000 0.958 136 D CB 0.810 41.611 40.800 0.003 0.000 0.992 136 D HN -0.013 nan 8.370 nan 0.000 0.506 137 Q N 2.368 122.178 119.800 0.018 0.000 2.553 137 Q HA 0.174 4.507 4.340 -0.013 0.000 0.221 137 Q C 0.570 176.558 176.000 -0.018 0.000 1.219 137 Q CA 0.049 55.862 55.803 0.017 0.000 0.955 137 Q CB 0.512 29.270 28.738 0.032 0.000 1.399 137 Q HN 0.276 nan 8.270 nan 0.000 0.551 138 K N 1.328 121.699 120.400 -0.048 0.000 2.504 138 K HA -0.076 4.237 4.320 -0.013 0.000 0.195 138 K C 0.048 176.512 176.600 -0.228 0.000 1.036 138 K CA 1.018 57.229 56.287 -0.126 0.000 0.984 138 K CB 0.427 32.833 32.500 -0.156 0.000 0.788 138 K HN 0.574 nan 8.250 nan 0.000 0.488 139 D N -0.026 120.294 120.400 -0.133 0.000 2.363 139 D HA 0.036 4.668 4.640 -0.013 0.000 0.214 139 D C 0.150 176.386 176.300 -0.105 0.000 1.093 139 D CA 0.005 53.896 54.000 -0.182 0.000 0.837 139 D CB 0.095 40.886 40.800 -0.016 0.000 0.948 139 D HN 0.019 nan 8.370 nan 0.000 0.507 140 L N 0.498 121.705 121.223 -0.027 0.000 2.362 140 L HA 0.488 4.821 4.340 -0.013 0.000 0.271 140 L C -0.378 176.524 176.870 0.053 0.000 1.002 140 L CA -1.054 53.791 54.840 0.008 0.000 0.818 140 L CB 2.638 44.682 42.059 -0.025 0.000 1.298 140 L HN -0.182 nan 8.230 nan 0.000 0.420 141 I N 4.165 124.762 120.570 0.044 0.000 2.328 141 I HA 0.303 4.465 4.170 -0.013 0.000 0.287 141 I C -0.431 175.689 176.117 0.005 0.000 1.012 141 I CA -0.361 60.954 61.300 0.025 0.000 1.195 141 I CB 1.174 39.151 38.000 -0.038 0.000 1.350 141 I HN 0.325 nan 8.210 nan 0.000 0.464 142 L N 7.213 128.434 121.223 -0.004 0.000 2.292 142 L HA 0.439 4.772 4.340 -0.013 0.000 0.284 142 L C -0.165 176.691 176.870 -0.025 0.000 1.065 142 L CA -0.399 54.428 54.840 -0.022 0.000 0.806 142 L CB 0.976 43.017 42.059 -0.031 0.000 1.175 142 L HN 0.573 nan 8.230 nan 0.000 0.431 143 Q N 1.489 121.270 119.800 -0.031 0.000 2.413 143 Q HA 0.623 4.956 4.340 -0.013 0.000 0.276 143 Q C 0.408 176.380 176.000 -0.047 0.000 1.099 143 Q CA -0.278 55.503 55.803 -0.037 0.000 0.814 143 Q CB 2.535 31.252 28.738 -0.035 0.000 1.379 143 Q HN 0.809 nan 8.270 nan 0.000 0.436 144 G N 1.870 110.641 108.800 -0.048 0.000 2.574 144 G HA2 -0.310 3.643 3.960 -0.013 0.000 0.286 144 G HA3 -0.310 3.643 3.960 -0.013 0.000 0.286 144 G C -0.077 174.796 174.900 -0.046 0.000 1.212 144 G CA 0.334 45.404 45.100 -0.050 0.000 0.979 144 G HN 0.755 nan 8.290 nan 0.000 0.557 145 D N 1.955 122.326 120.400 -0.048 0.000 2.349 145 D HA 0.403 5.035 4.640 -0.013 0.000 0.224 145 D C 1.450 177.720 176.300 -0.049 0.000 1.029 145 D CA 0.922 54.896 54.000 -0.043 0.000 0.879 145 D CB -0.259 40.517 40.800 -0.040 0.000 0.906 145 D HN 0.866 nan 8.370 nan 0.000 0.528 146 A N 1.112 123.896 122.820 -0.059 0.000 2.511 146 A HA 0.415 4.727 4.320 -0.013 0.000 0.242 146 A C 0.822 178.365 177.584 -0.068 0.000 1.069 146 A CA 0.140 52.132 52.037 -0.075 0.000 0.763 146 A CB 0.110 19.056 19.000 -0.090 0.000 1.001 146 A HN 0.178 nan 8.150 nan 0.000 0.498 147 T N -0.840 113.668 114.554 -0.077 0.000 2.864 147 T HA 0.808 5.151 4.350 -0.013 0.000 0.299 147 T C -0.325 174.328 174.700 -0.078 0.000 1.166 147 T CA -0.052 62.013 62.100 -0.059 0.000 1.007 147 T CB 1.567 70.414 68.868 -0.036 0.000 1.219 147 T HN 1.366 nan 8.240 nan 0.000 0.506 148 T N -2.677 111.851 114.554 -0.043 0.000 2.916 148 T HA 0.814 5.156 4.350 -0.013 0.000 0.292 148 T C 0.959 175.677 174.700 0.030 0.000 1.064 148 T CA 0.027 62.117 62.100 -0.017 0.000 1.011 148 T CB 1.282 70.169 68.868 0.033 0.000 1.152 148 T HN 2.100 nan 8.240 nan 0.000 0.510 149 G N 0.528 109.371 108.800 0.072 0.000 2.561 149 G HA2 -0.190 3.763 3.960 -0.013 0.000 0.203 149 G HA3 -0.190 3.763 3.960 -0.013 0.000 0.203 149 G C 0.406 175.344 174.900 0.063 0.000 1.101 149 G CA -0.080 45.061 45.100 0.068 0.000 0.711 149 G HN 1.107 nan 8.290 nan 0.000 0.511 150 T N 3.016 117.598 114.554 0.047 0.000 2.891 150 T HA 0.410 4.752 4.350 -0.013 0.000 0.258 150 T C 0.532 175.270 174.700 0.063 0.000 0.942 150 T CA 1.193 63.320 62.100 0.045 0.000 1.200 150 T CB -0.241 68.645 68.868 0.030 0.000 0.922 150 T HN 0.544 nan 8.240 nan 0.000 0.585 151 D N 1.834 122.275 120.400 0.068 0.000 3.070 151 D HA -0.175 4.457 4.640 -0.013 0.000 0.210 151 D C 1.151 177.516 176.300 0.109 0.000 1.103 151 D CA 1.219 55.266 54.000 0.079 0.000 0.980 151 D CB -1.424 39.422 40.800 0.076 0.000 1.100 151 D HN 0.981 nan 8.370 nan 0.000 0.423 152 G N -0.090 108.785 108.800 0.125 0.000 2.153 152 G HA2 -0.321 3.631 3.960 -0.013 0.000 0.252 152 G HA3 -0.321 3.631 3.960 -0.013 0.000 0.252 152 G C 0.165 175.244 174.900 0.298 0.000 0.994 152 G CA 0.558 45.767 45.100 0.182 0.000 0.698 152 G HN 0.438 nan 8.290 nan 0.000 0.521 153 N N -0.767 118.068 118.700 0.224 0.000 2.485 153 N HA 0.678 5.410 4.740 -0.013 0.000 0.280 153 N C -0.480 175.017 175.510 -0.021 0.000 1.205 153 N CA -0.672 52.505 53.050 0.213 0.000 0.959 153 N CB 1.626 40.188 38.487 0.125 0.000 1.206 153 N HN 0.288 nan 8.380 nan 0.000 0.545 154 L N 1.041 122.070 121.223 -0.323 0.000 2.280 154 L HA 0.350 4.682 4.340 -0.013 0.000 0.287 154 L C -0.610 176.111 176.870 -0.249 0.000 1.023 154 L CA -0.270 54.255 54.840 -0.525 0.000 0.819 154 L CB 0.650 42.044 42.059 -1.109 0.000 1.212 154 L HN 0.284 nan 8.230 nan 0.000 0.420 155 E N 6.036 126.141 120.200 -0.159 0.000 2.081 155 E HA 0.197 4.539 4.350 -0.013 0.000 0.276 155 E C 0.707 177.245 176.600 -0.103 0.000 0.950 155 E CA -0.176 56.171 56.400 -0.089 0.000 0.776 155 E CB 1.689 31.361 29.700 -0.047 0.000 1.094 155 E HN 0.766 nan 8.360 nan 0.000 0.402 156 L N 1.392 122.556 121.223 -0.099 0.000 2.044 156 L HA -0.072 4.260 4.340 -0.013 0.000 0.205 156 L C 1.385 178.213 176.870 -0.071 0.000 1.075 156 L CA 1.135 55.913 54.840 -0.103 0.000 0.747 156 L CB -0.214 41.779 42.059 -0.111 0.000 0.903 156 L HN 0.412 nan 8.230 nan 0.000 0.435 157 T N -2.523 112.003 114.554 -0.047 0.000 2.945 157 T HA 0.338 4.680 4.350 -0.013 0.000 0.286 157 T C -0.009 174.675 174.700 -0.026 0.000 1.025 157 T CA -0.871 61.208 62.100 -0.035 0.000 1.039 157 T CB 2.070 70.925 68.868 -0.022 0.000 1.068 157 T HN 0.020 nan 8.240 nan 0.000 0.497 158 R N 0.516 121.002 120.500 -0.024 0.000 2.585 158 R HA 0.410 4.742 4.340 -0.013 0.000 0.275 158 R C -1.250 175.046 176.300 -0.007 0.000 1.018 158 R CA -0.077 56.013 56.100 -0.018 0.000 1.072 158 R CB -0.030 30.259 30.300 -0.019 0.000 0.953 158 R HN 0.554 nan 8.270 nan 0.000 0.419 159 V N 4.250 124.162 119.914 -0.004 0.000 2.623 159 V HA 0.161 4.273 4.120 -0.013 0.000 0.304 159 V C -0.270 175.826 176.094 0.003 0.000 1.054 159 V CA -0.839 61.463 62.300 0.004 0.000 0.882 159 V CB 1.908 33.736 31.823 0.009 0.000 1.002 159 V HN 1.039 nan 8.190 nan 0.000 0.424 160 S N 2.804 118.507 115.700 0.005 0.000 2.573 160 S HA 0.082 4.545 4.470 -0.013 0.000 0.277 160 S C 1.596 176.201 174.600 0.007 0.000 1.346 160 S CA 0.179 58.381 58.200 0.004 0.000 1.034 160 S CB 1.141 64.344 63.200 0.004 0.000 0.879 160 S HN 1.274 nan 8.310 nan 0.000 0.528 161 S N 2.072 117.776 115.700 0.006 0.000 2.407 161 S HA -0.317 4.145 4.470 -0.013 0.000 0.235 161 S C 1.433 176.040 174.600 0.011 0.000 1.036 161 S CA 1.579 59.784 58.200 0.008 0.000 1.013 161 S CB -1.266 61.938 63.200 0.007 0.000 0.820 161 S HN 1.000 nan 8.310 nan 0.000 0.476 162 N N 1.369 120.075 118.700 0.010 0.000 2.459 162 N HA 0.247 4.979 4.740 -0.013 0.000 0.181 162 N C 1.337 176.856 175.510 0.015 0.000 1.046 162 N CA 1.034 54.091 53.050 0.012 0.000 0.904 162 N CB -0.611 37.882 38.487 0.010 0.000 0.964 162 N HN 0.691 nan 8.380 nan 0.000 0.444 163 G N -1.112 107.698 108.800 0.016 0.000 2.184 163 G HA2 -0.230 3.722 3.960 -0.013 0.000 0.206 163 G HA3 -0.230 3.722 3.960 -0.013 0.000 0.206 163 G C -0.097 174.815 174.900 0.021 0.000 0.995 163 G CA 0.086 45.198 45.100 0.020 0.000 0.651 163 G HN 0.791 nan 8.290 nan 0.000 0.511 164 S N 0.727 116.438 115.700 0.018 0.000 2.562 164 S HA 0.718 5.180 4.470 -0.013 0.000 0.275 164 S C -2.148 172.463 174.600 0.018 0.000 1.281 164 S CA -1.349 56.862 58.200 0.019 0.000 1.045 164 S CB 2.232 65.442 63.200 0.016 0.000 0.962 164 S HN 0.130 nan 8.310 nan 0.000 0.503 165 P HA 0.220 nan 4.420 nan 0.000 0.270 165 P C -0.634 176.674 177.300 0.013 0.000 1.223 165 P CA -0.298 62.815 63.100 0.022 0.000 0.785 165 P CB 0.379 32.099 31.700 0.034 0.000 0.923 166 Q N 0.334 120.138 119.800 0.006 0.000 2.348 166 Q HA 0.569 4.901 4.340 -0.013 0.000 0.271 166 Q C 0.341 176.335 176.000 -0.009 0.000 1.067 166 Q CA -0.616 55.185 55.803 -0.004 0.000 0.839 166 Q CB 1.996 30.728 28.738 -0.010 0.000 1.354 166 Q HN 0.535 nan 8.270 nan 0.000 0.447 167 G N -0.255 108.534 108.800 -0.019 0.000 2.522 167 G HA2 0.359 4.311 3.960 -0.013 0.000 0.304 167 G HA3 0.359 4.311 3.960 -0.013 0.000 0.304 167 G C -0.288 174.587 174.900 -0.041 0.000 1.210 167 G CA -0.421 44.658 45.100 -0.034 0.000 0.960 167 G HN 0.626 nan 8.290 nan 0.000 0.497 168 S N -1.662 114.007 115.700 -0.053 0.000 3.614 168 S HA -0.173 4.289 4.470 -0.013 0.000 0.360 168 S C 0.396 174.971 174.600 -0.042 0.000 1.023 168 S CA 0.996 59.166 58.200 -0.051 0.000 1.114 168 S CB -1.522 61.648 63.200 -0.051 0.000 0.907 168 S HN 1.085 nan 8.310 nan 0.000 0.470 169 S N -0.281 115.396 115.700 -0.039 0.000 2.532 169 S HA 0.831 5.294 4.470 -0.013 0.000 0.301 169 S C -0.638 173.936 174.600 -0.044 0.000 1.083 169 S CA -0.263 57.915 58.200 -0.037 0.000 1.025 169 S CB 2.101 65.283 63.200 -0.030 0.000 1.056 169 S HN 0.838 nan 8.310 nan 0.000 0.494 170 V N 3.178 123.061 119.914 -0.051 0.000 2.711 170 V HA 0.869 4.981 4.120 -0.013 0.000 0.304 170 V C -0.194 175.859 176.094 -0.069 0.000 1.097 170 V CA 0.354 62.616 62.300 -0.064 0.000 0.906 170 V CB 1.388 33.167 31.823 -0.073 0.000 1.015 170 V HN 1.124 nan 8.190 nan 0.000 0.427 171 G N 5.491 114.244 108.800 -0.079 0.000 2.690 171 G HA2 0.848 4.800 3.960 -0.013 0.000 0.293 171 G HA3 0.848 4.800 3.960 -0.013 0.000 0.293 171 G C -1.593 173.254 174.900 -0.088 0.000 1.399 171 G CA -0.882 44.170 45.100 -0.079 0.000 0.890 171 G HN 0.786 nan 8.290 nan 0.000 0.485 172 R N -0.918 119.540 120.500 -0.071 0.000 2.739 172 R HA 0.748 5.080 4.340 -0.013 0.000 0.271 172 R C -1.269 175.011 176.300 -0.033 0.000 1.010 172 R CA -0.856 55.224 56.100 -0.033 0.000 0.897 172 R CB 2.624 32.933 30.300 0.015 0.000 1.236 172 R HN 0.868 nan 8.270 nan 0.000 0.466 173 A N 2.347 125.144 122.820 -0.037 0.000 2.375 173 A HA 0.647 4.959 4.320 -0.013 0.000 0.295 173 A C -1.546 176.055 177.584 0.028 0.000 1.066 173 A CA -0.564 51.454 52.037 -0.031 0.000 0.722 173 A CB 0.817 19.759 19.000 -0.098 0.000 1.206 173 A HN 0.359 nan 8.150 nan 0.000 0.435 174 L N 1.991 123.259 121.223 0.075 0.000 2.342 174 L HA 0.603 4.935 4.340 -0.013 0.000 0.271 174 L C -0.143 176.818 176.870 0.152 0.000 1.008 174 L CA -0.436 54.458 54.840 0.089 0.000 0.818 174 L CB 1.227 43.280 42.059 -0.011 0.000 1.296 174 L HN 0.680 nan 8.230 nan 0.000 0.427 175 F N 0.835 120.789 119.950 0.008 0.000 2.518 175 F HA 0.053 4.572 4.527 -0.013 0.000 0.359 175 F C 1.105 176.870 175.800 -0.057 0.000 1.118 175 F CA 0.052 57.955 58.000 -0.162 0.000 1.287 175 F CB 0.484 39.209 39.000 -0.460 0.000 1.132 175 F HN 0.503 nan 8.300 nan 0.000 0.587 176 Y N 4.239 123.974 120.300 -0.942 0.000 2.128 176 Y HA 0.012 4.553 4.550 -0.014 0.000 0.284 176 Y C 1.271 176.887 175.900 -0.473 0.000 1.154 176 Y CA 1.521 59.246 58.100 -0.624 0.000 1.149 176 Y CB -0.527 37.574 38.460 -0.598 0.000 0.976 176 Y HN 0.589 nan 8.280 nan 0.000 0.505 177 A N 1.002 123.551 122.820 -0.451 0.000 2.388 177 A HA 0.363 4.675 4.320 -0.013 0.000 0.257 177 A C -2.441 175.216 177.584 0.121 0.000 1.095 177 A CA -1.353 50.662 52.037 -0.037 0.000 0.791 177 A CB -0.378 18.722 19.000 0.166 0.000 1.029 177 A HN 0.194 nan 8.150 nan 0.000 0.489 178 P HA 0.328 nan 4.420 nan 0.000 0.272 178 P C -0.881 176.684 177.300 0.443 0.000 1.223 178 P CA -0.180 63.060 63.100 0.234 0.000 0.784 178 P CB 0.859 32.658 31.700 0.166 0.000 0.923 179 V N 2.231 122.370 119.914 0.376 0.000 2.459 179 V HA 0.194 4.306 4.120 -0.013 0.000 0.295 179 V C 0.040 176.140 176.094 0.010 0.000 1.029 179 V CA -0.478 61.986 62.300 0.272 0.000 0.874 179 V CB 1.117 33.059 31.823 0.199 0.000 0.985 179 V HN 0.579 nan 8.190 nan 0.000 0.438 180 H N 3.805 122.590 119.070 -0.475 0.000 3.008 180 H HA 0.247 4.795 4.556 -0.013 0.000 0.268 180 H C 0.842 175.911 175.328 -0.430 0.000 1.323 180 H CA -0.516 54.879 56.048 -1.089 0.000 1.401 180 H CB 0.884 29.879 29.762 -1.278 0.000 1.556 180 H HN 0.661 nan 8.280 nan 0.000 0.502 181 I N 6.089 126.574 120.570 -0.143 0.000 2.761 181 I HA -0.042 4.120 4.170 -0.013 0.000 0.261 181 I C -0.101 176.139 176.117 0.204 0.000 1.198 181 I CA 0.539 61.890 61.300 0.085 0.000 1.482 181 I CB 0.041 38.141 38.000 0.167 0.000 1.100 181 I HN 0.567 nan 8.210 nan 0.000 0.445 182 W N -0.554 120.692 121.300 -0.090 0.000 3.057 182 W HA 0.536 5.188 4.660 -0.013 0.000 0.328 182 W C -1.369 175.042 176.519 -0.180 0.000 1.232 182 W CA -0.836 56.455 57.345 -0.090 0.000 1.187 182 W CB 0.484 29.961 29.460 0.029 0.000 1.417 182 W HN -0.128 nan 8.180 nan 0.000 0.569 183 E N 0.589 120.924 120.200 0.226 0.000 2.352 183 E HA 0.274 4.616 4.350 -0.013 0.000 0.280 183 E C 0.781 177.582 176.600 0.335 0.000 0.930 183 E CA 0.126 56.572 56.400 0.076 0.000 0.765 183 E CB 2.419 32.005 29.700 -0.189 0.000 1.219 183 E HN 0.461 nan 8.360 nan 0.000 0.434 184 S N 1.881 117.786 115.700 0.341 0.000 2.368 184 S HA -0.180 4.282 4.470 -0.013 0.000 0.226 184 S C 1.208 175.905 174.600 0.162 0.000 1.044 184 S CA 1.650 60.025 58.200 0.291 0.000 1.062 184 S CB -0.302 63.035 63.200 0.229 0.000 0.931 184 S HN 0.308 nan 8.310 nan 0.000 0.440 185 S N 2.072 117.840 115.700 0.114 0.000 2.667 185 S HA 0.669 5.131 4.470 -0.013 0.000 0.251 185 S C 0.178 174.806 174.600 0.048 0.000 1.075 185 S CA -0.033 58.209 58.200 0.071 0.000 1.130 185 S CB -0.247 62.989 63.200 0.059 0.000 0.795 185 S HN 0.766 nan 8.310 nan 0.000 0.462 186 A N 0.578 123.432 122.820 0.057 0.000 2.290 186 A HA 0.576 4.888 4.320 -0.013 0.000 0.310 186 A C 1.088 178.683 177.584 0.019 0.000 1.202 186 A CA -0.575 51.478 52.037 0.027 0.000 0.837 186 A CB 0.588 19.610 19.000 0.035 0.000 1.139 186 A HN 0.250 nan 8.150 nan 0.000 0.509 187 V N 2.363 122.276 119.914 -0.001 0.000 2.446 187 V HA 0.014 4.127 4.120 -0.013 0.000 0.244 187 V C 0.431 176.511 176.094 -0.024 0.000 1.039 187 V CA 1.298 63.591 62.300 -0.012 0.000 1.045 187 V CB -0.299 31.511 31.823 -0.020 0.000 0.681 187 V HN 0.608 nan 8.190 nan 0.000 0.459 188 V N -0.773 119.125 119.914 -0.027 0.000 2.817 188 V HA 0.820 4.932 4.120 -0.013 0.000 0.303 188 V C -0.795 175.285 176.094 -0.023 0.000 1.151 188 V CA -0.258 62.019 62.300 -0.039 0.000 0.929 188 V CB 1.644 33.429 31.823 -0.062 0.000 1.030 188 V HN 0.264 nan 8.190 nan 0.000 0.427 189 A N 3.175 125.994 122.820 -0.002 0.000 2.414 189 A HA 1.048 5.360 4.320 -0.013 0.000 0.306 189 A C -0.385 177.231 177.584 0.053 0.000 1.054 189 A CA -0.099 51.968 52.037 0.051 0.000 0.724 189 A CB 2.076 21.158 19.000 0.137 0.000 1.267 189 A HN 1.561 nan 8.150 nan 0.000 0.418 190 S N 0.262 116.007 115.700 0.074 0.000 2.565 190 S HA 0.889 5.352 4.470 -0.013 0.000 0.269 190 S C -0.852 173.821 174.600 0.121 0.000 1.153 190 S CA -0.616 57.606 58.200 0.037 0.000 0.835 190 S CB 1.224 64.365 63.200 -0.099 0.000 1.122 190 S HN 1.936 nan 8.310 nan 0.000 0.462 191 F N -1.009 118.954 119.950 0.023 0.000 2.662 191 F HA 0.906 5.425 4.527 -0.012 0.000 0.312 191 F C -0.996 174.709 175.800 -0.158 0.000 1.113 191 F CA -0.793 57.111 58.000 -0.161 0.000 0.951 191 F CB 1.486 40.419 39.000 -0.112 0.000 1.344 191 F HN 0.901 nan 8.300 nan 0.000 0.462 192 E N 1.383 121.551 120.200 -0.053 0.000 2.321 192 E HA 0.731 5.073 4.350 -0.013 0.000 0.278 192 E C -2.014 174.552 176.600 -0.057 0.000 0.902 192 E CA -1.050 55.315 56.400 -0.058 0.000 0.758 192 E CB 2.253 31.880 29.700 -0.121 0.000 1.213 192 E HN 1.178 nan 8.360 nan 0.000 0.426 193 A N 2.560 125.418 122.820 0.063 0.000 2.449 193 A HA 0.817 5.129 4.320 -0.013 0.000 0.302 193 A C -1.041 176.616 177.584 0.121 0.000 1.048 193 A CA -0.490 51.600 52.037 0.089 0.000 0.708 193 A CB 2.234 21.140 19.000 -0.155 0.000 1.274 193 A HN 0.458 nan 8.150 nan 0.000 0.410 194 T N 1.515 116.221 114.554 0.253 0.000 2.956 194 T HA 0.720 5.062 4.350 -0.013 0.000 0.312 194 T C -1.220 173.738 174.700 0.431 0.000 1.151 194 T CA -0.229 61.965 62.100 0.157 0.000 1.024 194 T CB 1.011 69.944 68.868 0.108 0.000 1.140 194 T HN 1.262 nan 8.240 nan 0.000 0.473 195 F N -0.843 119.175 119.950 0.115 0.000 2.650 195 F HA 0.729 5.249 4.527 -0.012 0.000 0.310 195 F C -0.399 175.495 175.800 0.157 0.000 1.112 195 F CA -1.142 56.988 58.000 0.216 0.000 0.986 195 F CB 0.802 39.914 39.000 0.187 0.000 1.285 195 F HN 0.546 nan 8.300 nan 0.000 0.440 196 T N 0.897 115.635 114.554 0.307 0.000 2.859 196 T HA 0.825 5.167 4.350 -0.013 0.000 0.281 196 T C -0.912 173.952 174.700 0.274 0.000 1.005 196 T CA -0.537 61.618 62.100 0.091 0.000 1.025 196 T CB 1.583 70.468 68.868 0.028 0.000 0.977 196 T HN 0.914 nan 8.240 nan 0.000 0.458 197 F N 0.829 120.884 119.950 0.175 0.000 2.613 197 F HA 0.851 5.370 4.527 -0.013 0.000 0.314 197 F C -1.747 174.171 175.800 0.196 0.000 1.075 197 F CA -2.019 56.109 58.000 0.215 0.000 0.945 197 F CB 1.473 40.638 39.000 0.275 0.000 1.310 197 F HN 0.579 nan 8.300 nan 0.000 0.467 198 L N 3.477 124.904 121.223 0.340 0.000 2.415 198 L HA 0.588 4.920 4.340 -0.013 0.000 0.268 198 L C -1.484 175.580 176.870 0.323 0.000 0.984 198 L CA -0.641 54.353 54.840 0.257 0.000 0.853 198 L CB 1.120 43.272 42.059 0.153 0.000 1.215 198 L HN 0.686 nan 8.230 nan 0.000 0.419 199 I N 4.846 125.657 120.570 0.402 0.000 2.307 199 I HA 0.377 4.539 4.170 -0.013 0.000 0.289 199 I C -0.122 176.112 176.117 0.195 0.000 1.021 199 I CA -0.432 61.053 61.300 0.308 0.000 1.224 199 I CB 1.079 39.302 38.000 0.373 0.000 1.376 199 I HN 0.524 nan 8.210 nan 0.000 0.470 200 K N 4.728 125.210 120.400 0.136 0.000 2.413 200 K HA 0.457 4.770 4.320 -0.013 0.000 0.257 200 K C -0.972 175.671 176.600 0.072 0.000 0.946 200 K CA -0.341 55.999 56.287 0.088 0.000 0.823 200 K CB 1.721 34.265 32.500 0.073 0.000 1.109 200 K HN 0.501 nan 8.250 nan 0.000 0.427 201 S N 5.049 120.782 115.700 0.055 0.000 2.640 201 S HA 0.392 4.854 4.470 -0.013 0.000 0.320 201 S C -2.103 172.514 174.600 0.028 0.000 1.097 201 S CA -1.743 56.486 58.200 0.048 0.000 1.092 201 S CB 1.238 64.469 63.200 0.052 0.000 0.988 201 S HN 0.512 nan 8.310 nan 0.000 0.470 202 P HA 0.013 nan 4.420 nan 0.000 0.216 202 P C 0.332 177.637 177.300 0.009 0.000 1.156 202 P CA 0.588 63.698 63.100 0.017 0.000 0.855 202 P CB -0.057 31.655 31.700 0.021 0.000 0.786 203 D N -0.472 119.941 120.400 0.022 0.000 2.228 203 D HA -0.006 4.626 4.640 -0.013 0.000 0.259 203 D C 1.104 177.381 176.300 -0.038 0.000 1.249 203 D CA -0.047 53.966 54.000 0.022 0.000 0.997 203 D CB -0.328 40.522 40.800 0.085 0.000 1.151 203 D HN -0.080 nan 8.370 nan 0.000 0.536 204 S N -0.501 115.151 115.700 -0.079 0.000 2.532 204 S HA -0.144 4.318 4.470 -0.013 0.000 0.254 204 S C 0.884 175.229 174.600 -0.425 0.000 1.196 204 S CA 0.798 58.799 58.200 -0.332 0.000 1.786 204 S CB -0.791 62.125 63.200 -0.474 0.000 1.079 204 S HN 0.499 nan 8.310 nan 0.000 0.389 205 H N 1.736 120.575 119.070 -0.385 0.000 2.483 205 H HA 0.459 5.007 4.556 -0.014 0.000 0.338 205 H C -2.579 172.690 175.328 -0.099 0.000 1.152 205 H CA -2.093 53.804 56.048 -0.250 0.000 1.264 205 H CB 0.027 29.614 29.762 -0.292 0.000 1.510 205 H HN 0.223 nan 8.280 nan 0.000 0.530 206 P HA 0.453 nan 4.420 nan 0.000 0.282 206 P C -1.135 176.285 177.300 0.200 0.000 1.249 206 P CA -0.354 62.826 63.100 0.134 0.000 0.806 206 P CB 1.192 32.951 31.700 0.099 0.000 0.984 207 A N 1.315 124.230 122.820 0.158 0.000 2.599 207 A HA 0.386 4.699 4.320 -0.013 0.000 0.294 207 A C -0.376 177.258 177.584 0.084 0.000 1.055 207 A CA -0.388 51.732 52.037 0.138 0.000 0.683 207 A CB 0.678 19.680 19.000 0.005 0.000 1.278 207 A HN 0.443 nan 8.150 nan 0.000 0.412 208 D N -0.119 120.322 120.400 0.068 0.000 2.423 208 D HA 0.410 5.043 4.640 -0.013 0.000 0.208 208 D C 0.773 177.145 176.300 0.119 0.000 1.068 208 D CA 1.652 55.712 54.000 0.099 0.000 0.860 208 D CB 1.279 42.110 40.800 0.053 0.000 0.992 208 D HN 1.399 nan 8.370 nan 0.000 0.504 209 G N 0.500 109.353 108.800 0.089 0.000 2.351 209 G HA2 0.126 4.079 3.960 -0.013 0.000 0.353 209 G HA3 0.126 4.079 3.960 -0.013 0.000 0.353 209 G C -1.579 173.331 174.900 0.017 0.000 1.358 209 G CA -0.900 44.247 45.100 0.079 0.000 0.995 209 G HN 0.023 nan 8.290 nan 0.000 0.611 210 I N 0.238 120.794 120.570 -0.023 0.000 2.785 210 I HA 0.786 4.949 4.170 -0.013 0.000 0.302 210 I C 0.354 176.429 176.117 -0.070 0.000 1.069 210 I CA -0.969 60.287 61.300 -0.073 0.000 1.045 210 I CB 2.206 40.140 38.000 -0.110 0.000 1.236 210 I HN 1.162 nan 8.210 nan 0.000 0.429 211 A N 3.908 126.682 122.820 -0.076 0.000 2.520 211 A HA 0.681 4.993 4.320 -0.013 0.000 0.298 211 A C -1.599 175.995 177.584 0.017 0.000 1.051 211 A CA -0.394 51.643 52.037 0.000 0.000 0.690 211 A CB 1.461 20.461 19.000 0.000 0.000 1.281 211 A HN 0.536 nan 8.150 nan 0.000 0.402 212 F N 3.151 123.093 119.950 -0.013 0.000 2.408 212 F HA 0.768 5.287 4.527 -0.013 0.000 0.344 212 F C -0.808 175.083 175.800 0.152 0.000 1.112 212 F CA -1.385 56.593 58.000 -0.038 0.000 1.096 212 F CB 0.713 39.789 39.000 0.128 0.000 1.129 212 F HN 0.585 nan 8.300 nan 0.000 0.486 213 F N 5.094 124.469 119.950 -0.959 0.000 2.643 213 F HA 0.818 5.337 4.527 -0.013 0.000 0.314 213 F C -1.930 173.420 175.800 -0.749 0.000 1.096 213 F CA -1.815 55.768 58.000 -0.695 0.000 0.953 213 F CB 1.047 39.814 39.000 -0.388 0.000 1.345 213 F HN 0.276 nan 8.300 nan 0.000 0.468 214 I N 2.172 122.567 120.570 -0.292 0.000 2.509 214 I HA 0.696 4.859 4.170 -0.013 0.000 0.293 214 I C -0.584 175.545 176.117 0.021 0.000 1.020 214 I CA -0.502 60.647 61.300 -0.251 0.000 1.088 214 I CB 2.253 40.146 38.000 -0.180 0.000 1.267 214 I HN 0.947 nan 8.210 nan 0.000 0.430 215 S N 3.604 119.321 115.700 0.028 0.000 2.688 215 S HA 0.468 4.930 4.470 -0.013 0.000 0.275 215 S C -1.201 173.437 174.600 0.064 0.000 1.175 215 S CA -1.160 57.099 58.200 0.097 0.000 0.818 215 S CB 1.365 64.681 63.200 0.194 0.000 1.157 215 S HN 0.647 nan 8.310 nan 0.000 0.482 216 N N 0.410 119.148 118.700 0.064 0.000 2.479 216 N HA 0.142 4.874 4.740 -0.013 0.000 0.257 216 N C 1.178 176.709 175.510 0.035 0.000 1.232 216 N CA -0.431 52.652 53.050 0.056 0.000 0.920 216 N CB 0.332 38.847 38.487 0.047 0.000 1.105 216 N HN 0.694 nan 8.380 nan 0.000 0.444 217 I N 0.057 120.645 120.570 0.030 0.000 2.185 217 I HA -0.320 3.842 4.170 -0.013 0.000 0.246 217 I C 1.332 177.427 176.117 -0.037 0.000 1.088 217 I CA 1.758 63.054 61.300 -0.006 0.000 1.347 217 I CB -0.371 37.617 38.000 -0.019 0.000 1.041 217 I HN 0.653 nan 8.210 nan 0.000 0.415 218 D N 0.208 120.589 120.400 -0.031 0.000 2.434 218 D HA -0.003 4.630 4.640 -0.013 0.000 0.232 218 D C 0.625 176.907 176.300 -0.031 0.000 1.166 218 D CA -0.018 53.956 54.000 -0.043 0.000 0.830 218 D CB -0.039 40.735 40.800 -0.043 0.000 0.960 218 D HN 0.058 nan 8.370 nan 0.000 0.497 219 S N 0.377 116.069 115.700 -0.012 0.000 2.572 219 S HA 0.335 4.797 4.470 -0.013 0.000 0.279 219 S C 0.114 174.697 174.600 -0.027 0.000 1.341 219 S CA -0.286 57.906 58.200 -0.012 0.000 1.043 219 S CB 0.494 63.711 63.200 0.027 0.000 0.887 219 S HN 0.474 nan 8.310 nan 0.000 0.516 220 S N 3.794 119.460 115.700 -0.057 0.000 2.651 220 S HA 0.567 5.029 4.470 -0.013 0.000 0.279 220 S C -0.567 173.970 174.600 -0.106 0.000 1.148 220 S CA -1.056 57.104 58.200 -0.067 0.000 0.837 220 S CB 0.435 63.601 63.200 -0.055 0.000 1.138 220 S HN 0.688 nan 8.310 nan 0.000 0.478 221 I N 2.119 122.624 120.570 -0.108 0.000 2.668 221 I HA 0.200 4.362 4.170 -0.013 0.000 0.285 221 I C -2.200 173.851 176.117 -0.109 0.000 1.168 221 I CA -1.363 59.856 61.300 -0.135 0.000 1.424 221 I CB -0.073 37.859 38.000 -0.114 0.000 1.377 221 I HN 0.450 nan 8.210 nan 0.000 0.560 222 P HA 0.112 nan 4.420 nan 0.000 0.275 222 P C -0.606 176.655 177.300 -0.064 0.000 1.227 222 P CA -0.248 62.802 63.100 -0.082 0.000 0.781 222 P CB 0.611 32.261 31.700 -0.084 0.000 0.906 223 S N 1.765 117.437 115.700 -0.045 0.000 2.549 223 S HA 0.321 4.784 4.470 -0.013 0.000 0.286 223 S C 1.505 176.086 174.600 -0.032 0.000 1.314 223 S CA 0.901 59.079 58.200 -0.038 0.000 1.062 223 S CB -0.344 62.839 63.200 -0.029 0.000 0.865 223 S HN 0.920 nan 8.310 nan 0.000 0.498 224 G N 2.119 110.899 108.800 -0.033 0.000 2.168 224 G HA2 -0.317 3.636 3.960 -0.013 0.000 0.257 224 G HA3 -0.317 3.636 3.960 -0.013 0.000 0.257 224 G C 0.560 175.444 174.900 -0.027 0.000 0.997 224 G CA 0.471 45.554 45.100 -0.028 0.000 0.708 224 G HN 1.123 nan 8.290 nan 0.000 0.520 225 S N -0.103 115.574 115.700 -0.039 0.000 2.763 225 S HA 0.394 4.856 4.470 -0.013 0.000 0.237 225 S C 1.160 175.733 174.600 -0.044 0.000 0.966 225 S CA 0.770 58.946 58.200 -0.040 0.000 1.017 225 S CB -0.229 62.927 63.200 -0.073 0.000 0.780 225 S HN 1.298 nan 8.310 nan 0.000 0.476 226 T N -1.806 112.724 114.554 -0.040 0.000 2.732 226 T HA 0.649 4.991 4.350 -0.013 0.000 0.287 226 T C 1.291 175.974 174.700 -0.028 0.000 0.993 226 T CA -0.074 62.001 62.100 -0.041 0.000 0.966 226 T CB 0.044 68.885 68.868 -0.044 0.000 1.047 226 T HN 1.159 nan 8.240 nan 0.000 0.527 227 G N 1.739 110.520 108.800 -0.033 0.000 2.574 227 G HA2 -0.399 3.554 3.960 -0.013 0.000 0.286 227 G HA3 -0.399 3.554 3.960 -0.013 0.000 0.286 227 G C 0.849 175.757 174.900 0.014 0.000 1.212 227 G CA 1.051 46.134 45.100 -0.028 0.000 0.979 227 G HN 1.235 nan 8.290 nan 0.000 0.557 228 R N 0.364 120.890 120.500 0.043 0.000 2.170 228 R HA 0.047 4.379 4.340 -0.013 0.000 0.242 228 R C 2.456 178.811 176.300 0.092 0.000 1.145 228 R CA 2.188 58.344 56.100 0.093 0.000 0.984 228 R CB -0.541 29.821 30.300 0.102 0.000 0.869 228 R HN 0.497 nan 8.270 nan 0.000 0.455 229 L N 1.141 122.407 121.223 0.072 0.000 2.610 229 L HA 0.137 4.469 4.340 -0.013 0.000 0.232 229 L C 0.650 177.564 176.870 0.073 0.000 1.149 229 L CA 0.141 55.048 54.840 0.113 0.000 0.872 229 L CB -0.351 41.758 42.059 0.084 0.000 0.992 229 L HN 0.229 nan 8.230 nan 0.000 0.447 230 L N 0.514 121.749 121.223 0.019 0.000 3.976 230 L HA -0.305 4.027 4.340 -0.013 0.000 0.418 230 L C 1.223 178.003 176.870 -0.150 0.000 1.177 230 L CA 0.405 55.219 54.840 -0.043 0.000 0.968 230 L CB -2.444 39.608 42.059 -0.013 0.000 1.933 230 L HN 0.558 nan 8.230 nan 0.000 0.976 231 G N -1.109 107.600 108.800 -0.151 0.000 2.187 231 G HA2 -0.330 3.622 3.960 -0.013 0.000 0.261 231 G HA3 -0.330 3.622 3.960 -0.013 0.000 0.261 231 G C 0.672 175.336 174.900 -0.393 0.000 1.000 231 G CA 0.707 45.672 45.100 -0.225 0.000 0.718 231 G HN 0.482 nan 8.290 nan 0.000 0.519 232 L N -2.559 118.378 121.223 -0.477 0.000 2.624 232 L HA 0.471 4.804 4.340 -0.013 0.000 0.222 232 L C 0.626 176.929 176.870 -0.945 0.000 1.046 232 L CA 0.064 54.377 54.840 -0.879 0.000 0.872 232 L CB 0.225 41.551 42.059 -1.221 0.000 1.190 232 L HN 0.113 nan 8.230 nan 0.000 0.487 233 F N 0.342 120.213 119.950 -0.131 0.000 2.522 233 F HA 0.396 4.916 4.527 -0.013 0.000 0.324 233 F C -1.526 174.231 175.800 -0.071 0.000 1.077 233 F CA -2.231 55.715 58.000 -0.089 0.000 0.944 233 F CB 0.564 39.525 39.000 -0.066 0.000 1.175 233 F HN -0.290 nan 8.300 nan 0.000 0.468 234 P HA -0.046 nan 4.420 nan 0.000 0.220 234 P C -0.584 176.749 177.300 0.056 0.000 1.152 234 P CA 1.266 64.398 63.100 0.053 0.000 0.812 234 P CB 0.301 32.024 31.700 0.038 0.000 0.792 235 D N -2.091 118.356 120.400 0.079 0.000 2.752 235 D HA 0.441 5.073 4.640 -0.013 0.000 0.313 235 D C -0.472 175.839 176.300 0.019 0.000 1.225 235 D CA -0.958 53.065 54.000 0.038 0.000 0.976 235 D CB 0.019 40.829 40.800 0.016 0.000 1.443 235 D HN -0.141 nan 8.370 nan 0.000 0.515 236 A N -0.283 122.530 122.820 -0.012 0.000 2.532 236 A HA 0.250 4.562 4.320 -0.013 0.000 0.273 236 A C 0.062 177.599 177.584 -0.077 0.000 1.342 236 A CA -0.482 51.526 52.037 -0.048 0.000 0.929 236 A CB -1.406 17.580 19.000 -0.024 0.000 1.051 236 A HN 0.458 nan 8.150 nan 0.000 0.521 237 N N 0.000 118.655 118.700 -0.075 0.000 1.763 237 N HA 0.000 4.732 4.740 -0.013 0.000 0.220 237 N CA 0.000 53.005 53.050 -0.075 0.000 0.885 237 N CB 0.000 38.460 38.487 -0.046 0.000 1.341 237 N HN 0.000 nan 8.380 nan 0.000 0.667