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 1m4g_1_A DATA FIRST_RESID 1 DATA SEQUENCE MHTQVHTARL VHTADLDSET RQDIRQMVTG AFAGDFTETD WEHTLGGMHA DATA SEQUENCE LIWHHGAIIA HAAVIQRRLI YRGNALRCGY VEGVAVRADW RGQRLVSALL DATA SEQUENCE DAVEQVMRGA YQLGALSSSA RARRLYASRG WLPWHGPTSV LAPTGPVRTP DATA SEQUENCE DDDGTVFVLP IDISLDTSAE LMCDWRAGDV W 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.273 176.300 -0.045 0.000 1.140 1 M CA 0.000 55.255 55.300 -0.075 0.000 0.988 1 M CB 0.000 32.546 32.600 -0.090 0.000 1.302 2 H N 1.990 121.059 119.070 -0.002 0.000 2.598 2 H HA 0.291 4.848 4.556 0.002 0.000 0.371 2 H C 0.583 175.904 175.328 -0.011 0.000 1.468 2 H CA 0.524 56.569 56.048 -0.006 0.000 1.454 2 H CB 0.139 29.899 29.762 -0.003 0.000 1.579 2 H HN 0.776 nan 8.280 nan 0.000 0.611 3 T N -2.646 112.047 114.554 0.231 0.000 2.977 3 T HA -0.173 4.178 4.350 0.002 0.000 0.271 3 T C 0.668 175.439 174.700 0.119 0.000 1.105 3 T CA 0.908 63.076 62.100 0.114 0.000 1.116 3 T CB -0.296 68.610 68.868 0.064 0.000 0.878 3 T HN 0.650 nan 8.240 nan 0.000 0.509 4 Q N -0.884 119.115 119.800 0.333 0.000 2.489 4 Q HA -0.136 4.205 4.340 0.002 0.000 0.259 4 Q C 0.193 176.283 176.000 0.150 0.000 0.934 4 Q CA 0.629 56.554 55.803 0.202 0.000 1.131 4 Q CB -2.815 25.938 28.738 0.025 0.000 1.472 4 Q HN 0.636 nan 8.270 nan 0.000 0.560 5 V N 1.408 121.375 119.914 0.088 0.000 2.599 5 V HA -0.020 4.101 4.120 0.002 0.000 0.300 5 V C 1.389 177.465 176.094 -0.029 0.000 1.034 5 V CA 1.439 63.695 62.300 -0.073 0.000 1.115 5 V CB -0.173 31.515 31.823 -0.226 0.000 0.934 5 V HN 0.719 nan 8.190 nan 0.000 0.485 6 H N 1.727 120.827 119.070 0.050 0.000 3.010 6 H HA -0.160 4.397 4.556 0.002 0.000 0.272 6 H C 0.575 175.929 175.328 0.043 0.000 1.151 6 H CA 0.543 56.603 56.048 0.019 0.000 1.159 6 H CB -1.464 28.287 29.762 -0.017 0.000 1.295 6 H HN 0.734 nan 8.280 nan 0.000 0.344 7 T N 0.716 115.382 114.554 0.187 0.000 2.869 7 T HA 0.520 4.871 4.350 0.002 0.000 0.295 7 T C 0.659 175.442 174.700 0.139 0.000 0.987 7 T CA 0.038 62.228 62.100 0.151 0.000 1.109 7 T CB 1.164 70.127 68.868 0.159 0.000 0.932 7 T HN 0.454 nan 8.240 nan 0.000 0.518 8 A N 4.419 127.302 122.820 0.104 0.000 2.425 8 A HA 0.450 4.771 4.320 0.002 0.000 0.249 8 A C 0.371 178.025 177.584 0.117 0.000 1.084 8 A CA -0.270 51.824 52.037 0.094 0.000 0.781 8 A CB 0.240 19.272 19.000 0.053 0.000 1.019 8 A HN 0.834 nan 8.150 nan 0.000 0.490 9 R N 1.474 122.067 120.500 0.154 0.000 2.460 9 R HA 0.531 4.872 4.340 0.002 0.000 0.303 9 R C -1.262 175.131 176.300 0.154 0.000 0.968 9 R CA -0.499 55.703 56.100 0.170 0.000 0.889 9 R CB 1.453 31.908 30.300 0.259 0.000 1.123 9 R HN 0.654 nan 8.270 nan 0.000 0.455 10 L N 3.214 124.515 121.223 0.131 0.000 2.264 10 L HA 0.479 4.819 4.340 0.002 0.000 0.289 10 L C -0.702 176.263 176.870 0.158 0.000 1.044 10 L CA -0.784 54.133 54.840 0.128 0.000 0.807 10 L CB 1.600 43.720 42.059 0.101 0.000 1.192 10 L HN 0.295 nan 8.230 nan 0.000 0.425 11 V N 2.387 122.418 119.914 0.194 0.000 2.623 11 V HA 0.278 4.399 4.120 0.002 0.000 0.304 11 V C -0.139 176.120 176.094 0.276 0.000 1.054 11 V CA -0.787 61.647 62.300 0.223 0.000 0.882 11 V CB 1.722 33.681 31.823 0.228 0.000 1.002 11 V HN 0.644 nan 8.190 nan 0.000 0.424 12 H N 2.406 121.579 119.070 0.173 0.000 2.690 12 H HA 0.107 4.664 4.556 0.002 0.000 0.365 12 H C 1.158 176.634 175.328 0.247 0.000 1.142 12 H CA 0.868 57.027 56.048 0.186 0.000 1.417 12 H CB 1.798 31.628 29.762 0.114 0.000 1.446 12 H HN 0.780 nan 8.280 nan 0.000 0.599 13 T N 3.505 117.998 114.554 -0.101 0.000 2.699 13 T HA -0.212 4.139 4.350 0.002 0.000 0.268 13 T C 2.015 176.833 174.700 0.196 0.000 1.036 13 T CA 1.723 63.892 62.100 0.115 0.000 1.147 13 T CB -0.385 68.503 68.868 0.033 0.000 0.862 13 T HN 0.694 nan 8.240 nan 0.000 0.446 14 A N 1.473 124.549 122.820 0.428 0.000 2.070 14 A HA -0.102 4.219 4.320 0.002 0.000 0.220 14 A C 1.755 179.455 177.584 0.194 0.000 1.159 14 A CA 1.320 53.530 52.037 0.289 0.000 0.656 14 A CB -0.270 18.882 19.000 0.254 0.000 0.800 14 A HN 0.367 nan 8.150 nan 0.000 0.453 15 D N -0.525 120.003 120.400 0.214 0.000 2.340 15 D HA 0.194 4.835 4.640 0.002 0.000 0.217 15 D C -0.027 176.351 176.300 0.130 0.000 1.081 15 D CA 0.105 54.196 54.000 0.150 0.000 0.842 15 D CB 0.109 41.001 40.800 0.153 0.000 0.934 15 D HN 0.369 nan 8.370 nan 0.000 0.511 16 L N 2.311 123.604 121.223 0.116 0.000 2.290 16 L HA 0.134 4.475 4.340 0.002 0.000 0.284 16 L C 0.684 177.608 176.870 0.090 0.000 1.078 16 L CA -0.824 54.071 54.840 0.090 0.000 0.815 16 L CB 0.821 42.895 42.059 0.024 0.000 1.162 16 L HN -0.075 nan 8.230 nan 0.000 0.435 17 D N 1.087 121.546 120.400 0.098 0.000 2.377 17 D HA 0.045 4.686 4.640 0.002 0.000 0.245 17 D C 1.053 177.398 176.300 0.074 0.000 1.196 17 D CA -0.381 53.668 54.000 0.082 0.000 0.962 17 D CB 0.897 41.744 40.800 0.078 0.000 1.127 17 D HN 0.494 nan 8.370 nan 0.000 0.471 18 S N -0.330 115.407 115.700 0.061 0.000 2.399 18 S HA -0.265 4.206 4.470 0.002 0.000 0.231 18 S C 1.631 176.255 174.600 0.039 0.000 1.022 18 S CA 1.277 59.508 58.200 0.051 0.000 0.983 18 S CB -0.508 62.716 63.200 0.040 0.000 0.803 18 S HN 0.658 nan 8.310 nan 0.000 0.480 19 E N 1.731 121.961 120.200 0.049 0.000 2.072 19 E HA -0.089 4.262 4.350 0.002 0.000 0.191 19 E C 1.955 178.585 176.600 0.050 0.000 0.985 19 E CA 1.874 58.302 56.400 0.046 0.000 0.801 19 E CB -0.815 28.924 29.700 0.065 0.000 0.750 19 E HN 0.551 nan 8.360 nan 0.000 0.452 20 T N 0.009 114.615 114.554 0.088 0.000 2.777 20 T HA -0.095 4.256 4.350 0.002 0.000 0.266 20 T C 1.868 176.568 174.700 0.001 0.000 1.040 20 T CA 1.259 63.404 62.100 0.076 0.000 1.141 20 T CB -0.260 68.709 68.868 0.168 0.000 0.868 20 T HN 0.130 nan 8.240 nan 0.000 0.444 21 R N 0.851 121.368 120.500 0.029 0.000 2.081 21 R HA -0.099 4.242 4.340 0.002 0.000 0.235 21 R C 2.591 178.859 176.300 -0.053 0.000 1.131 21 R CA 1.465 57.598 56.100 0.055 0.000 0.960 21 R CB -0.101 30.268 30.300 0.115 0.000 0.856 21 R HN 0.503 nan 8.270 nan 0.000 0.436 22 Q N -0.355 119.398 119.800 -0.077 0.000 2.079 22 Q HA -0.174 4.167 4.340 0.002 0.000 0.200 22 Q C 1.648 177.542 176.000 -0.177 0.000 0.974 22 Q CA 1.455 57.165 55.803 -0.155 0.000 0.840 22 Q CB -0.096 28.586 28.738 -0.093 0.000 0.898 22 Q HN 0.307 nan 8.270 nan 0.000 0.430 23 D N 0.865 121.195 120.400 -0.116 0.000 2.117 23 D HA -0.130 4.511 4.640 0.002 0.000 0.197 23 D C 1.689 177.881 176.300 -0.180 0.000 0.987 23 D CA 1.019 54.944 54.000 -0.124 0.000 0.829 23 D CB -0.054 40.693 40.800 -0.088 0.000 0.961 23 D HN 0.177 nan 8.370 nan 0.000 0.460 24 I N -0.020 120.439 120.570 -0.184 0.000 2.179 24 I HA -0.229 3.942 4.170 0.002 0.000 0.242 24 I C 2.728 178.666 176.117 -0.298 0.000 1.088 24 I CA 0.955 62.130 61.300 -0.209 0.000 1.357 24 I CB -0.319 37.610 38.000 -0.119 0.000 1.051 24 I HN -0.007 nan 8.210 nan 0.000 0.409 25 R N 1.095 121.294 120.500 -0.502 0.000 2.083 25 R HA -0.285 4.056 4.340 0.002 0.000 0.237 25 R C 2.422 178.442 176.300 -0.468 0.000 1.137 25 R CA 2.342 57.937 56.100 -0.842 0.000 0.951 25 R CB -0.202 29.234 30.300 -1.441 0.000 0.851 25 R HN 0.492 nan 8.270 nan 0.000 0.434 26 Q N -0.095 119.505 119.800 -0.334 0.000 2.119 26 Q HA -0.166 4.175 4.340 0.002 0.000 0.201 26 Q C 2.020 177.912 176.000 -0.181 0.000 0.972 26 Q CA 1.583 57.255 55.803 -0.218 0.000 0.847 26 Q CB -0.541 28.103 28.738 -0.155 0.000 0.903 26 Q HN 0.264 nan 8.270 nan 0.000 0.433 27 M N 0.669 120.159 119.600 -0.183 0.000 2.086 27 M HA -0.096 4.385 4.480 0.002 0.000 0.261 27 M C 1.921 178.122 176.300 -0.166 0.000 1.067 27 M CA 1.410 56.622 55.300 -0.146 0.000 1.116 27 M CB -0.310 32.208 32.600 -0.136 0.000 1.348 27 M HN 0.246 nan 8.290 nan 0.000 0.407 28 V N 0.305 120.075 119.914 -0.239 0.000 2.343 28 V HA -0.259 3.862 4.120 0.002 0.000 0.247 28 V C 2.362 178.254 176.094 -0.335 0.000 1.051 28 V CA 2.214 64.345 62.300 -0.282 0.000 1.036 28 V CB -1.359 30.196 31.823 -0.447 0.000 0.654 28 V HN 0.514 nan 8.190 nan 0.000 0.451 29 T N 0.488 114.805 114.554 -0.396 0.000 2.684 29 T HA -0.150 4.201 4.350 0.002 0.000 0.267 29 T C 1.905 176.605 174.700 -0.001 0.000 1.036 29 T CA 1.678 63.688 62.100 -0.150 0.000 1.148 29 T CB -0.699 68.146 68.868 -0.038 0.000 0.863 29 T HN 0.623 nan 8.240 nan 0.000 0.436 30 G N 0.868 109.637 108.800 -0.053 0.000 2.422 30 G HA2 0.007 3.968 3.960 0.002 0.000 0.218 30 G HA3 0.007 3.968 3.960 0.002 0.000 0.218 30 G C 1.768 176.645 174.900 -0.039 0.000 1.140 30 G CA 0.789 45.872 45.100 -0.029 0.000 0.775 30 G HN 0.588 nan 8.290 nan 0.000 0.545 31 A N 0.079 122.848 122.820 -0.084 0.000 2.015 31 A HA 0.234 4.555 4.320 0.002 0.000 0.219 31 A C 1.645 179.062 177.584 -0.277 0.000 1.163 31 A CA 0.601 52.527 52.037 -0.185 0.000 0.646 31 A CB -0.354 18.491 19.000 -0.257 0.000 0.806 31 A HN 0.304 nan 8.150 nan 0.000 0.448 32 F N -0.671 119.259 119.950 -0.033 0.000 2.664 32 F HA 0.446 4.974 4.527 0.002 0.000 0.301 32 F C 1.420 177.249 175.800 0.048 0.000 1.126 32 F CA 0.286 58.311 58.000 0.041 0.000 1.373 32 F CB -0.127 38.959 39.000 0.143 0.000 1.042 32 F HN 0.309 nan 8.300 nan 0.000 0.535 33 A N 0.137 123.013 122.820 0.093 0.000 2.745 33 A HA -0.030 4.291 4.320 0.002 0.000 0.296 33 A C 1.849 179.499 177.584 0.110 0.000 1.500 33 A CA 0.955 53.035 52.037 0.071 0.000 0.766 33 A CB -1.951 17.078 19.000 0.049 0.000 1.030 33 A HN 1.422 nan 8.150 nan 0.000 0.489 34 G N -0.987 107.896 108.800 0.139 0.000 2.220 34 G HA2 -0.295 3.666 3.960 0.002 0.000 0.269 34 G HA3 -0.295 3.666 3.960 0.002 0.000 0.269 34 G C 0.242 175.247 174.900 0.175 0.000 0.977 34 G CA 1.113 46.296 45.100 0.138 0.000 0.634 34 G HN 1.767 nan 8.290 nan 0.000 0.539 35 D N -0.114 120.416 120.400 0.217 0.000 2.688 35 D HA 0.447 5.088 4.640 0.002 0.000 0.228 35 D C -0.643 175.792 176.300 0.224 0.000 1.116 35 D CA -0.498 53.612 54.000 0.184 0.000 1.023 35 D CB -0.936 39.973 40.800 0.183 0.000 1.100 35 D HN 0.188 nan 8.370 nan 0.000 0.487 36 F N 1.845 121.798 119.950 0.004 0.000 3.051 36 F HA 0.197 4.725 4.527 0.003 0.000 0.363 36 F C -0.050 175.724 175.800 -0.043 0.000 1.257 36 F CA -0.642 57.316 58.000 -0.070 0.000 1.126 36 F CB 0.650 39.632 39.000 -0.029 0.000 1.476 36 F HN -0.025 nan 8.300 nan 0.000 0.576 37 T N 0.431 114.764 114.554 -0.368 0.000 2.770 37 T HA 0.268 4.619 4.350 0.002 0.000 0.281 37 T C 1.102 175.649 174.700 -0.254 0.000 0.981 37 T CA -0.210 61.747 62.100 -0.239 0.000 0.955 37 T CB 1.051 69.788 68.868 -0.218 0.000 1.060 37 T HN 0.684 nan 8.240 nan 0.000 0.531 38 E N 0.018 120.139 120.200 -0.132 0.000 2.110 38 E HA -0.107 4.244 4.350 0.002 0.000 0.193 38 E C 2.243 178.756 176.600 -0.145 0.000 0.988 38 E CA 1.575 57.940 56.400 -0.060 0.000 0.804 38 E CB -0.362 29.315 29.700 -0.037 0.000 0.745 38 E HN 0.706 nan 8.360 nan 0.000 0.458 39 T N 1.090 115.475 114.554 -0.282 0.000 2.857 39 T HA -0.111 4.240 4.350 0.002 0.000 0.266 39 T C 1.255 175.448 174.700 -0.846 0.000 1.048 39 T CA 1.085 62.891 62.100 -0.489 0.000 1.139 39 T CB -0.209 68.403 68.868 -0.427 0.000 0.874 39 T HN 0.103 nan 8.240 nan 0.000 0.455 40 D N 0.411 120.363 120.400 -0.747 0.000 2.149 40 D HA -0.120 4.521 4.640 0.002 0.000 0.198 40 D C 1.718 177.618 176.300 -0.667 0.000 0.990 40 D CA 0.760 54.238 54.000 -0.869 0.000 0.839 40 D CB -0.285 39.693 40.800 -1.369 0.000 0.948 40 D HN 0.540 nan 8.370 nan 0.000 0.460 41 W N 2.066 122.984 121.300 -0.638 0.000 2.381 41 W HA -0.148 4.513 4.660 0.001 0.000 0.301 41 W C 1.931 178.417 176.519 -0.054 0.000 1.205 41 W CA 0.862 58.169 57.345 -0.063 0.000 1.285 41 W CB 0.052 29.559 29.460 0.079 0.000 1.133 41 W HN -0.070 nan 8.180 nan 0.000 0.521 42 E N 0.238 120.270 120.200 -0.279 0.000 2.160 42 E HA -0.268 4.083 4.350 0.002 0.000 0.195 42 E C 1.673 178.134 176.600 -0.230 0.000 0.991 42 E CA 1.532 57.749 56.400 -0.304 0.000 0.810 42 E CB -0.811 28.773 29.700 -0.192 0.000 0.742 42 E HN 0.567 nan 8.360 nan 0.000 0.466 43 H N -0.889 118.036 119.070 -0.241 0.000 2.545 43 H HA -0.045 4.512 4.556 0.001 0.000 0.282 43 H C 1.902 177.126 175.328 -0.174 0.000 1.020 43 H CA 1.254 57.185 56.048 -0.195 0.000 1.243 43 H CB 0.222 29.887 29.762 -0.162 0.000 1.377 43 H HN 0.234 nan 8.280 nan 0.000 0.581 44 T N -1.226 113.248 114.554 -0.134 0.000 3.081 44 T HA 0.132 4.483 4.350 0.002 0.000 0.250 44 T C 0.600 175.150 174.700 -0.249 0.000 1.100 44 T CA -0.131 61.890 62.100 -0.133 0.000 1.038 44 T CB -0.067 68.740 68.868 -0.102 0.000 0.962 44 T HN 0.058 nan 8.240 nan 0.000 0.516 45 L N 0.828 121.871 121.223 -0.300 0.000 2.357 45 L HA 0.656 4.997 4.340 0.002 0.000 0.273 45 L C 1.464 178.237 176.870 -0.163 0.000 1.080 45 L CA 0.030 54.734 54.840 -0.226 0.000 0.803 45 L CB 1.206 43.113 42.059 -0.253 0.000 1.174 45 L HN 0.409 nan 8.230 nan 0.000 0.443 46 G N 1.339 110.044 108.800 -0.159 0.000 2.211 46 G HA2 -0.116 3.845 3.960 0.002 0.000 0.201 46 G HA3 -0.116 3.845 3.960 0.002 0.000 0.201 46 G C 0.153 174.935 174.900 -0.198 0.000 0.997 46 G CA -0.252 44.776 45.100 -0.120 0.000 0.652 46 G HN 1.055 nan 8.290 nan 0.000 0.500 47 G N -0.776 107.809 108.800 -0.359 0.000 3.259 47 G HA2 0.649 4.610 3.960 0.002 0.000 0.178 47 G HA3 0.649 4.610 3.960 0.002 0.000 0.178 47 G C -0.461 174.205 174.900 -0.391 0.000 1.129 47 G CA -0.544 44.395 45.100 -0.269 0.000 0.816 47 G HN 0.209 nan 8.290 nan 0.000 0.634 48 M N 1.867 121.357 119.600 -0.182 0.000 2.180 48 M HA 0.392 4.873 4.480 0.002 0.000 0.350 48 M C -0.936 175.248 176.300 -0.193 0.000 1.125 48 M CA -0.618 54.633 55.300 -0.082 0.000 1.031 48 M CB 0.975 33.608 32.600 0.056 0.000 1.623 48 M HN 0.415 nan 8.290 nan 0.000 0.451 49 H N 1.637 120.703 119.070 -0.007 0.000 2.517 49 H HA 0.547 5.104 4.556 0.001 0.000 0.317 49 H C -0.313 174.994 175.328 -0.035 0.000 1.080 49 H CA -0.458 55.572 56.048 -0.029 0.000 1.301 49 H CB 1.164 30.985 29.762 0.098 0.000 1.425 49 H HN 0.756 nan 8.280 nan 0.000 0.471 50 A N 5.522 128.316 122.820 -0.043 0.000 2.276 50 A HA 0.488 4.809 4.320 0.002 0.000 0.300 50 A C -0.171 177.395 177.584 -0.029 0.000 1.235 50 A CA -0.564 51.466 52.037 -0.011 0.000 0.867 50 A CB 0.168 19.145 19.000 -0.038 0.000 1.137 50 A HN 0.622 nan 8.150 nan 0.000 0.527 51 L N 3.336 124.573 121.223 0.023 0.000 2.365 51 L HA 0.573 4.914 4.340 0.002 0.000 0.273 51 L C -0.685 176.135 176.870 -0.083 0.000 1.000 51 L CA -0.405 54.390 54.840 -0.075 0.000 0.819 51 L CB 1.919 43.900 42.059 -0.129 0.000 1.284 51 L HN 0.572 nan 8.230 nan 0.000 0.418 52 I N 1.147 121.607 120.570 -0.183 0.000 2.406 52 I HA 0.306 4.477 4.170 0.002 0.000 0.290 52 I C -1.089 174.906 176.117 -0.203 0.000 0.999 52 I CA -0.351 60.888 61.300 -0.102 0.000 1.124 52 I CB 1.644 39.560 38.000 -0.140 0.000 1.289 52 I HN 0.483 nan 8.210 nan 0.000 0.441 53 W N 4.386 125.674 121.300 -0.019 0.000 2.512 53 W HA 0.496 5.157 4.660 0.002 0.000 0.335 53 W C -0.158 176.351 176.519 -0.016 0.000 1.088 53 W CA -0.303 57.029 57.345 -0.021 0.000 1.236 53 W CB 0.945 30.406 29.460 0.002 0.000 1.307 53 W HN 0.401 nan 8.180 nan 0.000 0.567 54 H N 1.059 120.181 119.070 0.087 0.000 3.096 54 H HA 0.212 4.769 4.556 0.002 0.000 0.335 54 H C -0.365 175.014 175.328 0.084 0.000 0.990 54 H CA -0.507 55.506 56.048 -0.059 0.000 1.393 54 H CB 0.286 29.797 29.762 -0.419 0.000 1.742 54 H HN 0.514 nan 8.280 nan 0.000 0.501 55 H N 3.464 122.490 119.070 -0.073 0.000 2.713 55 H HA -0.173 4.384 4.556 0.002 0.000 0.311 55 H C 1.492 176.895 175.328 0.124 0.000 1.175 55 H CA 1.747 57.813 56.048 0.030 0.000 1.143 55 H CB -1.547 28.289 29.762 0.123 0.000 1.434 55 H HN 1.154 nan 8.280 nan 0.000 0.418 56 G N -2.224 106.752 108.800 0.294 0.000 2.184 56 G HA2 -0.076 3.885 3.960 0.002 0.000 0.264 56 G HA3 -0.076 3.885 3.960 0.002 0.000 0.264 56 G C 0.434 175.616 174.900 0.469 0.000 0.975 56 G CA 0.661 45.968 45.100 0.346 0.000 0.642 56 G HN 1.313 nan 8.290 nan 0.000 0.536 57 A N 0.086 123.120 122.820 0.356 0.000 2.337 57 A HA 0.794 5.115 4.320 0.002 0.000 0.331 57 A C 0.127 177.683 177.584 -0.047 0.000 1.137 57 A CA -0.763 51.367 52.037 0.156 0.000 0.807 57 A CB 0.940 20.018 19.000 0.131 0.000 1.250 57 A HN 0.501 nan 8.150 nan 0.000 0.468 58 I N 3.165 123.575 120.570 -0.267 0.000 2.322 58 I HA 0.108 4.279 4.170 0.002 0.000 0.292 58 I C 0.983 176.947 176.117 -0.254 0.000 1.060 58 I CA 0.215 61.247 61.300 -0.446 0.000 1.309 58 I CB 0.482 38.206 38.000 -0.460 0.000 1.415 58 I HN 0.741 nan 8.210 nan 0.000 0.492 59 I N 2.792 123.191 120.570 -0.285 0.000 3.956 59 I HA 0.565 4.736 4.170 0.002 0.000 0.333 59 I C 0.583 176.569 176.117 -0.217 0.000 1.302 59 I CA -0.023 61.113 61.300 -0.273 0.000 1.122 59 I CB 0.435 38.068 38.000 -0.611 0.000 1.013 59 I HN 0.464 nan 8.210 nan 0.000 0.405 60 A N 0.774 123.477 122.820 -0.194 0.000 2.589 60 A HA 0.697 5.018 4.320 0.002 0.000 0.296 60 A C -1.579 175.982 177.584 -0.037 0.000 1.062 60 A CA -0.406 51.565 52.037 -0.109 0.000 0.686 60 A CB 1.177 20.096 19.000 -0.135 0.000 1.282 60 A HN 0.434 nan 8.150 nan 0.000 0.404 61 H N 0.658 119.682 119.070 -0.077 0.000 3.046 61 H HA 0.780 5.337 4.556 0.002 0.000 0.363 61 H C -1.541 173.804 175.328 0.029 0.000 1.203 61 H CA 0.111 56.147 56.048 -0.021 0.000 1.169 61 H CB 2.058 31.823 29.762 0.005 0.000 1.851 61 H HN 1.562 nan 8.280 nan 0.000 0.546 62 A N 2.542 124.918 122.820 -0.741 0.000 2.517 62 A HA 0.697 5.018 4.320 0.002 0.000 0.297 62 A C -1.492 175.718 177.584 -0.623 0.000 1.050 62 A CA -0.022 51.727 52.037 -0.479 0.000 0.694 62 A CB 1.354 20.256 19.000 -0.162 0.000 1.277 62 A HN 0.848 nan 8.150 nan 0.000 0.400 63 A N 1.159 123.754 122.820 -0.375 0.000 2.337 63 A HA 0.753 5.074 4.320 0.002 0.000 0.329 63 A C -0.783 176.691 177.584 -0.184 0.000 1.146 63 A CA -0.522 51.330 52.037 -0.309 0.000 0.800 63 A CB 1.238 20.088 19.000 -0.250 0.000 1.220 63 A HN 1.395 nan 8.150 nan 0.000 0.472 64 V N 3.569 123.381 119.914 -0.171 0.000 2.357 64 V HA 0.436 4.557 4.120 0.002 0.000 0.284 64 V C -0.445 175.584 176.094 -0.109 0.000 1.018 64 V CA -0.239 62.005 62.300 -0.094 0.000 0.841 64 V CB 0.613 32.437 31.823 0.001 0.000 0.991 64 V HN 0.806 nan 8.190 nan 0.000 0.437 65 I N 2.182 122.687 120.570 -0.109 0.000 2.648 65 I HA 0.673 4.844 4.170 0.002 0.000 0.304 65 I C -0.289 175.744 176.117 -0.139 0.000 1.009 65 I CA -0.822 60.416 61.300 -0.103 0.000 1.114 65 I CB 1.563 39.504 38.000 -0.099 0.000 1.293 65 I HN 0.656 nan 8.210 nan 0.000 0.449 66 Q N 4.630 124.378 119.800 -0.085 0.000 2.243 66 Q HA 0.645 4.986 4.340 0.002 0.000 0.252 66 Q C -0.683 175.250 176.000 -0.113 0.000 0.909 66 Q CA -0.662 55.072 55.803 -0.115 0.000 0.922 66 Q CB 1.102 29.910 28.738 0.117 0.000 1.215 66 Q HN 0.923 nan 8.270 nan 0.000 0.427 67 R N 1.729 122.139 120.500 -0.151 0.000 2.909 67 R HA 0.627 4.968 4.340 0.002 0.000 0.262 67 R C -1.112 175.112 176.300 -0.127 0.000 1.095 67 R CA -1.154 54.848 56.100 -0.164 0.000 0.965 67 R CB 1.056 31.182 30.300 -0.291 0.000 1.300 67 R HN 0.391 nan 8.270 nan 0.000 0.442 68 R N 0.649 121.064 120.500 -0.142 0.000 2.637 68 R HA 0.542 4.883 4.340 0.002 0.000 0.291 68 R C -0.849 175.366 176.300 -0.143 0.000 0.963 68 R CA -0.831 55.211 56.100 -0.098 0.000 0.901 68 R CB 1.524 31.785 30.300 -0.066 0.000 1.160 68 R HN 0.533 nan 8.270 nan 0.000 0.457 69 L N 4.026 125.194 121.223 -0.092 0.000 2.362 69 L HA 0.573 4.914 4.340 0.002 0.000 0.275 69 L C 0.027 176.886 176.870 -0.019 0.000 0.998 69 L CA -0.783 54.001 54.840 -0.095 0.000 0.820 69 L CB 1.952 43.974 42.059 -0.062 0.000 1.270 69 L HN 0.409 nan 8.230 nan 0.000 0.415 70 I N 3.270 123.837 120.570 -0.005 0.000 2.312 70 I HA 0.219 4.390 4.170 0.002 0.000 0.291 70 I C -1.009 175.180 176.117 0.120 0.000 1.031 70 I CA -0.387 60.941 61.300 0.047 0.000 1.293 70 I CB 0.789 38.796 38.000 0.012 0.000 1.403 70 I HN 0.460 nan 8.210 nan 0.000 0.484 71 Y N 6.360 126.667 120.300 0.011 0.000 2.338 71 Y HA 0.420 4.971 4.550 0.001 0.000 0.333 71 Y C 0.444 176.382 175.900 0.063 0.000 0.968 71 Y CA -1.200 56.931 58.100 0.052 0.000 1.123 71 Y CB 0.855 39.355 38.460 0.066 0.000 1.165 71 Y HN 0.546 nan 8.280 nan 0.000 0.452 72 R N 4.568 124.837 120.500 -0.385 0.000 3.405 72 R HA -0.239 4.102 4.340 0.002 0.000 0.258 72 R C 1.066 177.307 176.300 -0.099 0.000 1.030 72 R CA 1.149 57.065 56.100 -0.307 0.000 0.691 72 R CB -1.675 28.326 30.300 -0.499 0.000 1.093 72 R HN 1.447 nan 8.270 nan 0.000 0.448 73 G N -1.118 107.655 108.800 -0.044 0.000 2.212 73 G HA2 -0.385 3.576 3.960 0.002 0.000 0.266 73 G HA3 -0.385 3.576 3.960 0.002 0.000 0.266 73 G C -0.042 174.871 174.900 0.021 0.000 0.978 73 G CA 0.585 45.679 45.100 -0.009 0.000 0.632 73 G HN 0.565 nan 8.290 nan 0.000 0.537 74 N N 0.757 119.491 118.700 0.056 0.000 2.455 74 N HA 0.602 5.343 4.740 0.002 0.000 0.280 74 N C 0.106 175.666 175.510 0.083 0.000 1.055 74 N CA 0.249 53.349 53.050 0.084 0.000 0.961 74 N CB 1.480 40.053 38.487 0.143 0.000 1.121 74 N HN 0.517 nan 8.380 nan 0.000 0.476 75 A N 3.213 126.064 122.820 0.052 0.000 2.506 75 A HA 0.296 4.617 4.320 0.002 0.000 0.320 75 A C -0.023 177.585 177.584 0.040 0.000 1.424 75 A CA -0.568 51.489 52.037 0.033 0.000 1.044 75 A CB -0.460 18.548 19.000 0.013 0.000 1.140 75 A HN 0.646 nan 8.150 nan 0.000 0.538 76 L N 2.021 123.271 121.223 0.045 0.000 2.416 76 L HA 0.262 4.603 4.340 0.002 0.000 0.272 76 L C 1.168 178.059 176.870 0.035 0.000 1.161 76 L CA -0.210 54.654 54.840 0.040 0.000 0.845 76 L CB 0.504 42.578 42.059 0.025 0.000 1.119 76 L HN 0.689 nan 8.230 nan 0.000 0.464 77 R N 2.760 123.300 120.500 0.067 0.000 2.248 77 R HA 0.213 4.554 4.340 0.002 0.000 0.337 77 R C -0.859 175.525 176.300 0.140 0.000 1.085 77 R CA -0.257 55.915 56.100 0.120 0.000 0.934 77 R CB 0.456 30.851 30.300 0.159 0.000 1.034 77 R HN 0.706 nan 8.270 nan 0.000 0.465 78 C N 3.790 123.091 119.300 0.001 0.000 2.382 78 C HA 0.697 5.158 4.460 0.002 0.000 0.327 78 C C 0.585 175.256 174.990 -0.531 0.000 1.250 78 C CA -0.429 58.511 59.018 -0.130 0.000 1.707 78 C CB 0.688 28.397 27.740 -0.051 0.000 2.272 78 C HN 0.954 nan 8.230 nan 0.000 0.506 79 G N 4.540 112.889 108.800 -0.752 0.000 2.350 79 G HA2 0.455 4.416 3.960 0.002 0.000 0.306 79 G HA3 0.455 4.416 3.960 0.002 0.000 0.306 79 G C -1.307 173.450 174.900 -0.239 0.000 1.094 79 G CA -0.027 44.499 45.100 -0.957 0.000 0.953 79 G HN 0.813 nan 8.290 nan 0.000 0.420 80 Y N 3.215 123.343 120.300 -0.287 0.000 2.331 80 Y HA 0.462 5.013 4.550 0.002 0.000 0.338 80 Y C -0.064 175.777 175.900 -0.098 0.000 0.992 80 Y CA -0.670 57.346 58.100 -0.140 0.000 1.121 80 Y CB 1.869 40.229 38.460 -0.166 0.000 1.184 80 Y HN 0.353 nan 8.280 nan 0.000 0.469 81 V N 6.427 126.068 119.914 -0.456 0.000 2.383 81 V HA 0.354 4.475 4.120 0.002 0.000 0.275 81 V C -0.339 175.626 176.094 -0.214 0.000 1.036 81 V CA -0.613 61.530 62.300 -0.263 0.000 0.889 81 V CB 0.925 32.586 31.823 -0.270 0.000 0.985 81 V HN 0.653 nan 8.190 nan 0.000 0.459 82 E N 2.669 122.843 120.200 -0.044 0.000 2.288 82 E HA 0.537 4.888 4.350 0.002 0.000 0.268 82 E C 0.776 177.501 176.600 0.209 0.000 0.885 82 E CA -0.090 56.362 56.400 0.086 0.000 0.767 82 E CB 1.997 31.774 29.700 0.129 0.000 1.220 82 E HN 0.900 nan 8.360 nan 0.000 0.427 83 G N 1.204 110.191 108.800 0.311 0.000 2.221 83 G HA2 -0.262 3.699 3.960 0.002 0.000 0.265 83 G HA3 -0.262 3.699 3.960 0.002 0.000 0.265 83 G C 0.252 175.458 174.900 0.510 0.000 1.041 83 G CA 0.300 45.685 45.100 0.475 0.000 0.807 83 G HN 0.295 nan 8.290 nan 0.000 0.502 84 V N 0.278 120.415 119.914 0.372 0.000 2.485 84 V HA 0.494 4.615 4.120 0.002 0.000 0.287 84 V C 0.795 176.999 176.094 0.183 0.000 1.022 84 V CA 0.968 63.399 62.300 0.218 0.000 1.067 84 V CB 0.740 32.651 31.823 0.147 0.000 0.967 84 V HN 1.586 nan 8.190 nan 0.000 0.479 85 A N 5.057 127.934 122.820 0.093 0.000 2.566 85 A HA 0.782 5.103 4.320 0.002 0.000 0.297 85 A C -1.307 176.243 177.584 -0.056 0.000 1.059 85 A CA -0.473 51.534 52.037 -0.050 0.000 0.691 85 A CB 2.027 21.018 19.000 -0.015 0.000 1.282 85 A HN 0.534 nan 8.150 nan 0.000 0.401 86 V N 2.547 122.399 119.914 -0.103 0.000 2.487 86 V HA 0.454 4.575 4.120 0.002 0.000 0.298 86 V C 0.569 176.628 176.094 -0.059 0.000 1.028 86 V CA -0.674 61.582 62.300 -0.073 0.000 0.860 86 V CB 1.646 33.429 31.823 -0.068 0.000 0.991 86 V HN 0.998 nan 8.190 nan 0.000 0.427 87 R N 2.927 123.413 120.500 -0.023 0.000 2.640 87 R HA 0.165 4.506 4.340 0.002 0.000 0.270 87 R C 1.460 177.775 176.300 0.026 0.000 1.024 87 R CA 0.686 56.789 56.100 0.005 0.000 1.085 87 R CB 0.819 31.154 30.300 0.058 0.000 0.963 87 R HN 0.909 nan 8.270 nan 0.000 0.426 88 A N 3.456 126.265 122.820 -0.019 0.000 1.978 88 A HA -0.222 4.099 4.320 0.002 0.000 0.220 88 A C 1.409 178.959 177.584 -0.057 0.000 1.170 88 A CA 1.912 53.922 52.037 -0.045 0.000 0.636 88 A CB -0.436 18.528 19.000 -0.059 0.000 0.810 88 A HN 0.952 nan 8.150 nan 0.000 0.448 89 D N -2.356 118.008 120.400 -0.060 0.000 2.348 89 D HA -0.144 4.497 4.640 0.002 0.000 0.216 89 D C 1.006 177.085 176.300 -0.368 0.000 0.970 89 D CA 0.495 54.378 54.000 -0.195 0.000 0.889 89 D CB -0.487 40.191 40.800 -0.203 0.000 0.912 89 D HN 0.715 nan 8.370 nan 0.000 0.524 90 W N 0.953 122.176 121.300 -0.128 0.000 2.991 90 W HA 0.309 4.969 4.660 0.001 0.000 0.391 90 W C 0.608 177.042 176.519 -0.141 0.000 1.054 90 W CA -0.772 56.479 57.345 -0.156 0.000 1.856 90 W CB 0.487 29.827 29.460 -0.200 0.000 1.132 90 W HN -0.336 nan 8.180 nan 0.000 0.601 91 R N 0.018 120.523 120.500 0.008 0.000 2.615 91 R HA 0.419 4.760 4.340 0.002 0.000 0.270 91 R C 1.294 177.567 176.300 -0.045 0.000 1.081 91 R CA 0.887 56.970 56.100 -0.027 0.000 1.154 91 R CB 0.470 30.733 30.300 -0.061 0.000 1.063 91 R HN 0.176 nan 8.270 nan 0.000 0.519 92 G N 0.700 109.472 108.800 -0.048 0.000 2.159 92 G HA2 -0.293 3.668 3.960 0.002 0.000 0.256 92 G HA3 -0.293 3.668 3.960 0.002 0.000 0.256 92 G C 0.308 175.190 174.900 -0.029 0.000 0.977 92 G CA 0.240 45.311 45.100 -0.048 0.000 0.652 92 G HN 0.642 nan 8.290 nan 0.000 0.531 93 Q N -0.791 119.006 119.800 -0.005 0.000 2.155 93 Q HA 0.420 4.761 4.340 0.002 0.000 0.220 93 Q C 1.161 177.170 176.000 0.015 0.000 0.819 93 Q CA -0.307 55.508 55.803 0.021 0.000 1.032 93 Q CB 0.632 29.418 28.738 0.080 0.000 1.151 93 Q HN 0.534 nan 8.270 nan 0.000 0.487 94 R N 0.035 120.527 120.500 -0.013 0.000 3.875 94 R HA -0.210 4.131 4.340 0.002 0.000 0.321 94 R C 0.849 177.136 176.300 -0.022 0.000 1.196 94 R CA 0.361 56.446 56.100 -0.024 0.000 0.868 94 R CB -2.205 28.087 30.300 -0.013 0.000 1.333 94 R HN 0.334 nan 8.270 nan 0.000 0.522 95 L N -0.460 120.747 121.223 -0.027 0.000 2.131 95 L HA -0.155 4.186 4.340 0.002 0.000 0.210 95 L C 2.443 179.279 176.870 -0.056 0.000 1.092 95 L CA 1.568 56.378 54.840 -0.051 0.000 0.759 95 L CB -0.359 41.642 42.059 -0.096 0.000 0.903 95 L HN 0.258 nan 8.230 nan 0.000 0.435 96 V N -1.219 118.653 119.914 -0.071 0.000 2.568 96 V HA -0.309 3.812 4.120 0.002 0.000 0.253 96 V C 2.636 178.694 176.094 -0.061 0.000 1.072 96 V CA 2.123 64.371 62.300 -0.086 0.000 1.084 96 V CB 0.193 31.929 31.823 -0.145 0.000 0.676 96 V HN 0.505 nan 8.190 nan 0.000 0.469 97 S N -0.529 115.144 115.700 -0.045 0.000 2.383 97 S HA -0.116 4.355 4.470 0.002 0.000 0.227 97 S C 2.130 176.740 174.600 0.017 0.000 1.026 97 S CA 1.592 59.785 58.200 -0.012 0.000 0.981 97 S CB -0.366 62.831 63.200 -0.005 0.000 0.818 97 S HN 0.830 nan 8.310 nan 0.000 0.472 98 A N 1.436 124.263 122.820 0.012 0.000 1.898 98 A HA 0.070 4.391 4.320 0.002 0.000 0.216 98 A C 2.193 179.794 177.584 0.028 0.000 1.181 98 A CA 1.305 53.360 52.037 0.031 0.000 0.620 98 A CB -0.787 18.233 19.000 0.032 0.000 0.819 98 A HN 0.562 nan 8.150 nan 0.000 0.442 99 L N -0.670 120.555 121.223 0.003 0.000 2.012 99 L HA -0.194 4.147 4.340 0.002 0.000 0.210 99 L C 2.520 179.410 176.870 0.033 0.000 1.073 99 L CA 1.270 56.110 54.840 -0.001 0.000 0.748 99 L CB -0.535 41.505 42.059 -0.030 0.000 0.891 99 L HN 0.375 nan 8.230 nan 0.000 0.431 100 L N -0.777 120.475 121.223 0.048 0.000 2.201 100 L HA -0.185 4.156 4.340 0.002 0.000 0.212 100 L C 2.120 179.072 176.870 0.136 0.000 1.105 100 L CA 0.614 55.523 54.840 0.114 0.000 0.775 100 L CB -0.597 41.543 42.059 0.134 0.000 0.913 100 L HN 0.263 nan 8.230 nan 0.000 0.440 101 D N 0.536 120.994 120.400 0.097 0.000 2.123 101 D HA -0.175 4.466 4.640 0.002 0.000 0.196 101 D C 2.236 178.590 176.300 0.090 0.000 0.992 101 D CA 1.605 55.661 54.000 0.093 0.000 0.833 101 D CB 0.041 40.885 40.800 0.074 0.000 0.954 101 D HN 0.320 nan 8.370 nan 0.000 0.455 102 A N 0.424 123.292 122.820 0.080 0.000 1.897 102 A HA -0.091 4.230 4.320 0.002 0.000 0.215 102 A C 2.541 180.177 177.584 0.087 0.000 1.181 102 A CA 0.986 53.068 52.037 0.075 0.000 0.620 102 A CB -0.709 18.328 19.000 0.062 0.000 0.821 102 A HN 0.127 nan 8.150 nan 0.000 0.443 103 V N 0.320 120.293 119.914 0.099 0.000 2.287 103 V HA -0.305 3.816 4.120 0.002 0.000 0.248 103 V C 2.421 178.617 176.094 0.170 0.000 1.053 103 V CA 2.462 64.839 62.300 0.128 0.000 1.027 103 V CB -0.871 31.042 31.823 0.150 0.000 0.646 103 V HN 0.658 nan 8.190 nan 0.000 0.447 104 E N -0.504 119.808 120.200 0.186 0.000 2.150 104 E HA -0.274 4.077 4.350 0.002 0.000 0.193 104 E C 2.269 178.922 176.600 0.087 0.000 0.985 104 E CA 1.167 57.655 56.400 0.146 0.000 0.814 104 E CB -0.142 29.650 29.700 0.153 0.000 0.752 104 E HN 0.663 nan 8.360 nan 0.000 0.466 105 Q N 0.826 120.676 119.800 0.084 0.000 2.124 105 Q HA -0.156 4.185 4.340 0.002 0.000 0.202 105 Q C 2.185 178.221 176.000 0.060 0.000 0.977 105 Q CA 1.237 57.076 55.803 0.060 0.000 0.850 105 Q CB 0.155 28.927 28.738 0.058 0.000 0.901 105 Q HN 0.152 nan 8.270 nan 0.000 0.429 106 V N 0.924 120.892 119.914 0.090 0.000 2.343 106 V HA -0.283 3.838 4.120 0.002 0.000 0.247 106 V C 2.457 178.636 176.094 0.141 0.000 1.051 106 V CA 1.502 63.867 62.300 0.108 0.000 1.036 106 V CB -0.458 31.459 31.823 0.156 0.000 0.654 106 V HN 0.460 nan 8.190 nan 0.000 0.451 107 M N -0.267 119.443 119.600 0.182 0.000 2.065 107 M HA -0.157 4.324 4.480 0.002 0.000 0.259 107 M C 2.282 178.630 176.300 0.080 0.000 1.069 107 M CA 1.768 57.194 55.300 0.209 0.000 1.110 107 M CB -1.390 31.265 32.600 0.090 0.000 1.328 107 M HN 0.283 nan 8.290 nan 0.000 0.405 108 R N -0.444 120.074 120.500 0.029 0.000 2.120 108 R HA -0.059 4.282 4.340 0.002 0.000 0.234 108 R C 2.249 178.534 176.300 -0.024 0.000 1.123 108 R CA 1.257 57.354 56.100 -0.005 0.000 0.975 108 R CB -0.641 29.655 30.300 -0.007 0.000 0.866 108 R HN 0.526 nan 8.270 nan 0.000 0.446 109 G N -0.614 108.166 108.800 -0.033 0.000 2.683 109 G HA2 0.083 4.044 3.960 0.002 0.000 0.213 109 G HA3 0.083 4.044 3.960 0.002 0.000 0.213 109 G C 0.993 175.808 174.900 -0.143 0.000 1.142 109 G CA 0.536 45.598 45.100 -0.065 0.000 0.793 109 G HN 0.369 nan 8.290 nan 0.000 0.534 110 A N -1.469 121.205 122.820 -0.244 0.000 2.425 110 A HA 0.641 4.962 4.320 0.002 0.000 0.201 110 A C -0.114 177.019 177.584 -0.751 0.000 1.431 110 A CA -0.089 51.624 52.037 -0.540 0.000 1.066 110 A CB 0.626 19.137 19.000 -0.814 0.000 1.318 110 A HN 0.131 nan 8.150 nan 0.000 0.534 111 Y N -0.607 119.691 120.300 -0.004 0.000 2.633 111 Y HA 0.467 5.018 4.550 0.002 0.000 0.339 111 Y C 1.259 177.148 175.900 -0.019 0.000 1.045 111 Y CA -0.775 57.321 58.100 -0.007 0.000 1.098 111 Y CB 1.129 39.589 38.460 -0.000 0.000 1.296 111 Y HN 0.070 nan 8.280 nan 0.000 0.494 112 Q N 0.745 120.651 119.800 0.177 0.000 2.269 112 Q HA 0.159 4.500 4.340 0.002 0.000 0.201 112 Q C -0.613 175.412 176.000 0.042 0.000 0.946 112 Q CA 0.745 56.591 55.803 0.073 0.000 0.877 112 Q CB 0.529 29.299 28.738 0.054 0.000 0.963 112 Q HN 0.571 nan 8.270 nan 0.000 0.472 113 L N -5.137 116.124 121.223 0.065 0.000 2.653 113 L HA 0.759 5.100 4.340 0.002 0.000 0.257 113 L C -0.764 176.099 176.870 -0.011 0.000 0.969 113 L CA -1.310 53.524 54.840 -0.010 0.000 0.869 113 L CB 1.278 43.320 42.059 -0.030 0.000 1.439 113 L HN -0.142 nan 8.230 nan 0.000 0.414 114 G N 0.331 109.070 108.800 -0.102 0.000 2.412 114 G HA2 0.846 4.807 3.960 0.002 0.000 0.318 114 G HA3 0.846 4.807 3.960 0.002 0.000 0.318 114 G C -0.854 174.112 174.900 0.110 0.000 1.146 114 G CA -0.076 45.004 45.100 -0.033 0.000 0.882 114 G HN 1.208 nan 8.290 nan 0.000 0.501 115 A N 0.032 122.992 122.820 0.233 0.000 2.609 115 A HA 0.899 5.220 4.320 0.002 0.000 0.291 115 A C -1.229 176.221 177.584 -0.222 0.000 1.096 115 A CA -0.506 51.678 52.037 0.245 0.000 0.684 115 A CB 1.696 20.884 19.000 0.313 0.000 1.282 115 A HN 2.052 nan 8.150 nan 0.000 0.412 116 L N -2.373 118.674 121.223 -0.294 0.000 2.947 116 L HA 0.860 5.201 4.340 0.002 0.000 0.267 116 L C -0.514 176.247 176.870 -0.181 0.000 1.004 116 L CA -0.329 54.109 54.840 -0.671 0.000 0.937 116 L CB 1.453 43.086 42.059 -0.710 0.000 1.496 116 L HN 1.014 nan 8.230 nan 0.000 0.409 117 S N 0.542 116.203 115.700 -0.066 0.000 2.669 117 S HA 0.673 5.144 4.470 0.002 0.000 0.315 117 S C -0.499 174.151 174.600 0.083 0.000 1.106 117 S CA -0.141 58.127 58.200 0.115 0.000 1.107 117 S CB 0.822 64.188 63.200 0.276 0.000 0.990 117 S HN 1.042 nan 8.310 nan 0.000 0.471 118 S N 3.963 119.727 115.700 0.106 0.000 2.545 118 S HA 0.469 4.940 4.470 0.002 0.000 0.275 118 S C 0.516 175.213 174.600 0.162 0.000 1.299 118 S CA -0.461 57.817 58.200 0.131 0.000 1.048 118 S CB 0.333 63.597 63.200 0.107 0.000 0.938 118 S HN 1.023 nan 8.310 nan 0.000 0.496 119 S N 4.127 119.930 115.700 0.173 0.000 2.584 119 S HA 0.400 4.871 4.470 0.002 0.000 0.270 119 S C 1.487 176.145 174.600 0.098 0.000 1.346 119 S CA -0.274 58.015 58.200 0.150 0.000 1.018 119 S CB 0.807 64.107 63.200 0.166 0.000 0.899 119 S HN 1.035 nan 8.310 nan 0.000 0.542 120 A N 2.457 125.326 122.820 0.083 0.000 1.940 120 A HA -0.131 4.190 4.320 0.002 0.000 0.219 120 A C 2.313 179.908 177.584 0.018 0.000 1.176 120 A CA 1.470 53.544 52.037 0.062 0.000 0.631 120 A CB -0.735 18.300 19.000 0.057 0.000 0.814 120 A HN 0.940 nan 8.150 nan 0.000 0.446 121 R N -0.512 119.984 120.500 -0.006 0.000 2.189 121 R HA 0.040 4.381 4.340 0.002 0.000 0.223 121 R C 1.917 178.152 176.300 -0.107 0.000 1.092 121 R CA 1.032 57.103 56.100 -0.050 0.000 0.989 121 R CB -0.314 29.952 30.300 -0.057 0.000 0.876 121 R HN 0.474 nan 8.270 nan 0.000 0.457 122 A N 0.714 123.460 122.820 -0.123 0.000 2.267 122 A HA 0.098 4.419 4.320 0.002 0.000 0.213 122 A C 1.705 179.087 177.584 -0.335 0.000 1.192 122 A CA -0.148 51.717 52.037 -0.286 0.000 0.851 122 A CB 0.035 18.846 19.000 -0.315 0.000 0.881 122 A HN 0.121 nan 8.150 nan 0.000 0.494 123 R N 0.694 121.094 120.500 -0.166 0.000 2.103 123 R HA -0.223 4.118 4.340 0.002 0.000 0.242 123 R C 2.346 178.489 176.300 -0.262 0.000 1.142 123 R CA 1.985 57.939 56.100 -0.244 0.000 0.960 123 R CB -0.407 29.930 30.300 0.061 0.000 0.858 123 R HN 0.742 nan 8.270 nan 0.000 0.439 124 R N 1.025 121.436 120.500 -0.148 0.000 2.148 124 R HA -0.077 4.264 4.340 0.002 0.000 0.227 124 R C 2.019 178.215 176.300 -0.172 0.000 1.103 124 R CA 1.223 57.260 56.100 -0.106 0.000 0.983 124 R CB -0.598 29.664 30.300 -0.062 0.000 0.874 124 R HN 0.210 nan 8.270 nan 0.000 0.451 125 L N -0.208 120.825 121.223 -0.318 0.000 2.027 125 L HA -0.110 4.231 4.340 0.002 0.000 0.206 125 L C 2.214 178.856 176.870 -0.379 0.000 1.074 125 L CA 1.293 55.904 54.840 -0.381 0.000 0.745 125 L CB -0.740 40.982 42.059 -0.561 0.000 0.898 125 L HN 0.038 nan 8.230 nan 0.000 0.433 126 Y N 0.472 120.538 120.300 -0.389 0.000 2.200 126 Y HA -0.143 4.408 4.550 0.002 0.000 0.290 126 Y C 2.751 178.588 175.900 -0.106 0.000 1.137 126 Y CA 0.845 58.665 58.100 -0.466 0.000 1.163 126 Y CB -1.033 36.869 38.460 -0.929 0.000 0.988 126 Y HN 0.092 nan 8.280 nan 0.000 0.518 127 A N 0.001 122.839 122.820 0.030 0.000 1.940 127 A HA -0.239 4.082 4.320 0.002 0.000 0.219 127 A C 2.456 180.144 177.584 0.173 0.000 1.176 127 A CA 2.281 54.451 52.037 0.221 0.000 0.631 127 A CB -1.194 17.943 19.000 0.229 0.000 0.814 127 A HN 0.505 nan 8.150 nan 0.000 0.446 128 S N -0.510 115.241 115.700 0.085 0.000 2.447 128 S HA -0.107 4.364 4.470 0.002 0.000 0.233 128 S C 1.713 176.379 174.600 0.110 0.000 1.006 128 S CA 1.119 59.362 58.200 0.073 0.000 0.957 128 S CB -0.354 62.856 63.200 0.016 0.000 0.773 128 S HN 0.613 nan 8.310 nan 0.000 0.507 129 R N 0.491 121.097 120.500 0.177 0.000 2.317 129 R HA 0.282 4.623 4.340 0.002 0.000 0.208 129 R C 1.472 177.928 176.300 0.261 0.000 0.914 129 R CA 0.460 56.699 56.100 0.232 0.000 1.060 129 R CB 0.050 30.551 30.300 0.335 0.000 1.015 129 R HN 0.619 nan 8.270 nan 0.000 0.498 130 G N -0.213 108.742 108.800 0.258 0.000 2.179 130 G HA2 -0.206 3.755 3.960 0.002 0.000 0.220 130 G HA3 -0.206 3.755 3.960 0.002 0.000 0.220 130 G C -0.410 174.616 174.900 0.210 0.000 0.990 130 G CA -0.591 44.616 45.100 0.178 0.000 0.646 130 G HN 0.172 nan 8.290 nan 0.000 0.517 131 W N 1.065 122.459 121.300 0.156 0.000 2.190 131 W HA 0.632 5.293 4.660 0.002 0.000 0.330 131 W C 0.933 177.631 176.519 0.298 0.000 1.299 131 W CA -0.296 57.178 57.345 0.214 0.000 1.215 131 W CB 0.412 30.017 29.460 0.241 0.000 1.147 131 W HN 0.080 nan 8.180 nan 0.000 0.563 132 L N 6.678 128.140 121.223 0.397 0.000 2.289 132 L HA 0.373 4.714 4.340 0.002 0.000 0.285 132 L C -1.746 175.108 176.870 -0.027 0.000 1.049 132 L CA -2.222 52.735 54.840 0.194 0.000 0.804 132 L CB 1.031 43.128 42.059 0.063 0.000 1.195 132 L HN 0.084 nan 8.230 nan 0.000 0.428 133 P HA -0.096 nan 4.420 nan 0.000 0.271 133 P C -0.934 175.903 177.300 -0.771 0.000 1.220 133 P CA -0.310 62.156 63.100 -1.057 0.000 0.768 133 P CB 0.700 31.882 31.700 -0.863 0.000 0.848 134 W N 5.667 126.541 121.300 -0.710 0.000 2.388 134 W HA 0.085 4.746 4.660 0.002 0.000 0.308 134 W C 0.450 176.732 176.519 -0.396 0.000 1.263 134 W CA 0.030 57.123 57.345 -0.420 0.000 1.286 134 W CB 0.285 29.566 29.460 -0.300 0.000 1.294 134 W HN 0.586 nan 8.180 nan 0.000 0.493 135 H N 3.360 122.107 119.070 -0.538 0.000 2.497 135 H HA 0.049 4.606 4.556 0.002 0.000 0.282 135 H C 1.478 176.687 175.328 -0.199 0.000 1.003 135 H CA 0.696 56.563 56.048 -0.302 0.000 1.307 135 H CB 0.006 29.599 29.762 -0.282 0.000 1.437 135 H HN 0.369 nan 8.280 nan 0.000 0.544 136 G N 2.501 111.188 108.800 -0.188 0.000 2.651 136 G HA2 0.177 4.138 3.960 0.002 0.000 0.260 136 G HA3 0.177 4.138 3.960 0.002 0.000 0.260 136 G C -2.199 172.863 174.900 0.270 0.000 1.216 136 G CA -0.913 44.251 45.100 0.106 0.000 0.913 136 G HN 0.024 nan 8.290 nan 0.000 0.535 137 P HA 0.173 nan 4.420 nan 0.000 0.271 137 P C 0.116 177.513 177.300 0.161 0.000 1.216 137 P CA 0.040 63.229 63.100 0.148 0.000 0.771 137 P CB 0.935 32.702 31.700 0.112 0.000 0.864 138 T N -0.198 114.398 114.554 0.070 0.000 2.929 138 T HA 0.687 5.037 4.350 0.002 0.000 0.284 138 T C 0.109 174.936 174.700 0.211 0.000 1.014 138 T CA -0.539 61.591 62.100 0.051 0.000 1.051 138 T CB 0.918 69.571 68.868 -0.359 0.000 1.028 138 T HN 0.563 nan 8.240 nan 0.000 0.485 139 S N 0.116 116.036 115.700 0.366 0.000 2.688 139 S HA 0.769 5.240 4.470 0.002 0.000 0.275 139 S C -1.204 173.567 174.600 0.285 0.000 1.175 139 S CA -0.797 57.576 58.200 0.288 0.000 0.818 139 S CB 1.491 64.787 63.200 0.160 0.000 1.157 139 S HN 1.339 nan 8.310 nan 0.000 0.482 140 V N 0.798 120.794 119.914 0.137 0.000 2.876 140 V HA 0.692 4.813 4.120 0.002 0.000 0.312 140 V C -1.422 174.689 176.094 0.027 0.000 1.085 140 V CA -1.037 61.271 62.300 0.014 0.000 0.945 140 V CB 1.719 33.562 31.823 0.034 0.000 1.017 140 V HN 1.003 nan 8.190 nan 0.000 0.428 141 L N 6.982 128.201 121.223 -0.007 0.000 2.387 141 L HA 0.717 5.058 4.340 0.002 0.000 0.267 141 L C 0.601 177.434 176.870 -0.061 0.000 1.197 141 L CA 0.417 55.237 54.840 -0.033 0.000 1.070 141 L CB -0.265 41.770 42.059 -0.040 0.000 1.349 141 L HN 0.874 nan 8.230 nan 0.000 0.422 142 A N 5.452 128.176 122.820 -0.160 0.000 2.280 142 A HA 0.509 4.830 4.320 0.002 0.000 0.268 142 A C -1.391 175.846 177.584 -0.578 0.000 1.111 142 A CA -0.888 50.806 52.037 -0.571 0.000 0.814 142 A CB -0.270 18.373 19.000 -0.596 0.000 1.093 142 A HN 0.652 nan 8.150 nan 0.000 0.498 143 P HA -0.104 nan 4.420 nan 0.000 0.221 143 P C 1.222 178.338 177.300 -0.308 0.000 1.145 143 P CA 2.007 64.812 63.100 -0.492 0.000 0.795 143 P CB 0.014 31.409 31.700 -0.509 0.000 0.775 144 T N -5.234 109.138 114.554 -0.304 0.000 3.100 144 T HA 0.455 4.806 4.350 0.002 0.000 0.253 144 T C 0.927 175.541 174.700 -0.144 0.000 1.118 144 T CA 0.229 62.217 62.100 -0.187 0.000 1.058 144 T CB -0.270 68.501 68.868 -0.162 0.000 0.953 144 T HN 0.264 nan 8.240 nan 0.000 0.515 145 G N 1.411 110.115 108.800 -0.159 0.000 2.371 145 G HA2 0.186 4.147 3.960 0.002 0.000 0.663 145 G HA3 0.186 4.147 3.960 0.002 0.000 0.663 145 G C -3.200 171.647 174.900 -0.088 0.000 1.311 145 G CA -1.195 43.843 45.100 -0.104 0.000 0.985 145 G HN 0.159 nan 8.290 nan 0.000 0.566 146 P HA 0.392 nan 4.420 nan 0.000 0.264 146 P C -0.324 176.971 177.300 -0.007 0.000 1.183 146 P CA 0.036 63.125 63.100 -0.019 0.000 0.763 146 P CB 1.378 33.077 31.700 -0.003 0.000 0.807 147 V N 4.576 124.502 119.914 0.020 0.000 2.777 147 V HA 0.366 4.487 4.120 0.002 0.000 0.306 147 V C -0.492 175.651 176.094 0.083 0.000 1.112 147 V CA -0.997 61.326 62.300 0.038 0.000 0.917 147 V CB 2.086 33.923 31.823 0.024 0.000 1.018 147 V HN 0.351 nan 8.190 nan 0.000 0.426 148 R N 3.048 123.597 120.500 0.082 0.000 2.679 148 R HA 0.305 4.646 4.340 0.002 0.000 0.268 148 R C 0.210 176.588 176.300 0.130 0.000 1.044 148 R CA 0.561 56.724 56.100 0.106 0.000 1.105 148 R CB 0.772 31.120 30.300 0.079 0.000 0.989 148 R HN 0.910 nan 8.270 nan 0.000 0.447 149 T N -0.954 113.700 114.554 0.167 0.000 3.427 149 T HA 0.215 4.566 4.350 0.002 0.000 0.306 149 T C -1.591 173.177 174.700 0.113 0.000 1.733 149 T CA -1.386 60.827 62.100 0.188 0.000 1.599 149 T CB 1.081 70.171 68.868 0.369 0.000 0.964 149 T HN 0.319 nan 8.240 nan 0.000 0.701 150 P HA -0.105 nan 4.420 nan 0.000 0.218 150 P C 0.730 178.055 177.300 0.041 0.000 1.148 150 P CA 1.065 64.196 63.100 0.052 0.000 0.822 150 P CB 0.248 31.977 31.700 0.050 0.000 0.784 151 D N 0.138 120.573 120.400 0.058 0.000 2.221 151 D HA -0.123 4.518 4.640 0.002 0.000 0.204 151 D C 1.280 177.603 176.300 0.039 0.000 0.982 151 D CA 1.037 55.069 54.000 0.053 0.000 0.857 151 D CB -0.495 40.346 40.800 0.069 0.000 0.934 151 D HN 0.277 nan 8.370 nan 0.000 0.475 152 D N 0.541 120.952 120.400 0.019 0.000 2.349 152 D HA -0.011 4.630 4.640 0.002 0.000 0.214 152 D C -0.050 176.157 176.300 -0.156 0.000 1.063 152 D CA 0.030 53.992 54.000 -0.063 0.000 0.847 152 D CB 0.238 40.973 40.800 -0.108 0.000 0.933 152 D HN 0.144 nan 8.370 nan 0.000 0.513 153 D N 0.221 120.567 120.400 -0.090 0.000 2.443 153 D HA 0.211 4.852 4.640 0.002 0.000 0.239 153 D C 1.696 177.967 176.300 -0.049 0.000 1.136 153 D CA 0.795 54.749 54.000 -0.076 0.000 0.879 153 D CB 0.977 41.768 40.800 -0.014 0.000 1.195 153 D HN 0.213 nan 8.370 nan 0.000 0.443 154 G N 1.445 110.211 108.800 -0.057 0.000 2.184 154 G HA2 -0.334 3.627 3.960 0.002 0.000 0.264 154 G HA3 -0.334 3.627 3.960 0.002 0.000 0.264 154 G C 0.961 175.850 174.900 -0.019 0.000 0.975 154 G CA 1.126 46.202 45.100 -0.039 0.000 0.642 154 G HN 0.652 nan 8.290 nan 0.000 0.536 155 T N -3.067 111.464 114.554 -0.038 0.000 2.971 155 T HA 0.536 4.887 4.350 0.002 0.000 0.252 155 T C 0.886 175.638 174.700 0.086 0.000 1.022 155 T CA 0.626 62.768 62.100 0.069 0.000 0.980 155 T CB 0.718 69.620 68.868 0.057 0.000 1.044 155 T HN 0.603 nan 8.240 nan 0.000 0.501 156 V N 2.328 122.173 119.914 -0.116 0.000 2.649 156 V HA 0.526 4.647 4.120 0.002 0.000 0.292 156 V C -0.662 175.332 176.094 -0.167 0.000 1.055 156 V CA -0.519 61.720 62.300 -0.102 0.000 1.023 156 V CB 0.467 32.077 31.823 -0.356 0.000 0.992 156 V HN 0.352 nan 8.190 nan 0.000 0.480 157 F N 2.958 122.921 119.950 0.021 0.000 2.576 157 F HA 0.752 5.280 4.527 0.001 0.000 0.313 157 F C -0.011 175.971 175.800 0.302 0.000 1.078 157 F CA -0.709 57.376 58.000 0.142 0.000 0.921 157 F CB 2.247 41.276 39.000 0.048 0.000 1.232 157 F HN 0.392 nan 8.300 nan 0.000 0.459 158 V N 1.100 121.297 119.914 0.472 0.000 3.040 158 V HA 0.797 4.918 4.120 0.002 0.000 0.312 158 V C -1.750 174.373 176.094 0.048 0.000 1.115 158 V CA -1.027 61.464 62.300 0.317 0.000 0.998 158 V CB 2.119 34.090 31.823 0.247 0.000 1.042 158 V HN 0.643 nan 8.190 nan 0.000 0.433 159 L N 4.529 125.540 121.223 -0.354 0.000 2.462 159 L HA 0.647 4.988 4.340 0.002 0.000 0.255 159 L C -2.604 174.071 176.870 -0.326 0.000 1.076 159 L CA -1.657 52.786 54.840 -0.661 0.000 0.920 159 L CB 1.764 42.917 42.059 -1.510 0.000 1.214 159 L HN 0.639 nan 8.230 nan 0.000 0.472 160 P HA 0.161 nan 4.420 nan 0.000 0.271 160 P C -0.844 176.394 177.300 -0.103 0.000 1.216 160 P CA -0.130 62.909 63.100 -0.101 0.000 0.776 160 P CB 1.200 32.862 31.700 -0.062 0.000 0.881 161 I N 3.292 123.821 120.570 -0.067 0.000 2.371 161 I HA 0.100 4.271 4.170 0.002 0.000 0.282 161 I C 0.530 176.628 176.117 -0.032 0.000 1.031 161 I CA -0.165 61.105 61.300 -0.051 0.000 1.180 161 I CB -0.136 37.847 38.000 -0.028 0.000 1.336 161 I HN 0.449 nan 8.210 nan 0.000 0.467 162 D N 4.323 124.704 120.400 -0.032 0.000 2.860 162 D HA -0.219 4.422 4.640 0.002 0.000 0.229 162 D C 0.064 176.355 176.300 -0.014 0.000 1.169 162 D CA 1.132 55.120 54.000 -0.020 0.000 0.737 162 D CB -0.846 39.945 40.800 -0.014 0.000 1.080 162 D HN 0.671 nan 8.370 nan 0.000 0.424 163 I N -4.236 116.321 120.570 -0.021 0.000 2.828 163 I HA 0.576 4.747 4.170 0.002 0.000 0.302 163 I C -0.192 175.909 176.117 -0.027 0.000 1.101 163 I CA -1.086 60.203 61.300 -0.018 0.000 1.031 163 I CB 2.504 40.488 38.000 -0.026 0.000 1.231 163 I HN -0.151 nan 8.210 nan 0.000 0.427 164 S N 5.093 120.783 115.700 -0.016 0.000 2.456 164 S HA 0.705 5.176 4.470 0.002 0.000 0.316 164 S C -0.852 173.727 174.600 -0.035 0.000 1.089 164 S CA -0.586 57.606 58.200 -0.014 0.000 1.101 164 S CB 0.426 63.633 63.200 0.013 0.000 0.995 164 S HN 0.566 nan 8.310 nan 0.000 0.468 165 L N 3.614 124.797 121.223 -0.068 0.000 2.346 165 L HA 0.482 4.823 4.340 0.002 0.000 0.276 165 L C -0.423 176.440 176.870 -0.011 0.000 1.006 165 L CA -1.017 53.742 54.840 -0.136 0.000 0.817 165 L CB 1.737 43.699 42.059 -0.162 0.000 1.272 165 L HN 0.594 nan 8.230 nan 0.000 0.421 166 D N 1.254 121.751 120.400 0.161 0.000 2.374 166 D HA 0.018 4.659 4.640 0.002 0.000 0.240 166 D C 1.193 177.403 176.300 -0.150 0.000 1.229 166 D CA -0.264 53.780 54.000 0.074 0.000 0.895 166 D CB 1.208 42.116 40.800 0.179 0.000 1.046 166 D HN 0.624 nan 8.370 nan 0.000 0.498 167 T N -0.103 114.157 114.554 -0.490 0.000 3.163 167 T HA -0.100 4.251 4.350 0.002 0.000 0.260 167 T C 1.405 175.439 174.700 -1.110 0.000 1.156 167 T CA 0.719 62.036 62.100 -1.305 0.000 1.072 167 T CB -0.281 68.089 68.868 -0.830 0.000 0.937 167 T HN 0.246 nan 8.240 nan 0.000 0.528 168 S N -0.163 115.251 115.700 -0.477 0.000 2.524 168 S HA 0.623 5.094 4.470 0.002 0.000 0.215 168 S C 1.030 175.581 174.600 -0.081 0.000 0.986 168 S CA -0.253 57.796 58.200 -0.252 0.000 0.911 168 S CB -0.105 63.013 63.200 -0.137 0.000 0.805 168 S HN 0.736 nan 8.310 nan 0.000 0.501 169 A N 1.495 124.338 122.820 0.039 0.000 2.280 169 A HA 0.576 4.897 4.320 0.002 0.000 0.268 169 A C -0.033 177.822 177.584 0.452 0.000 1.111 169 A CA -0.606 51.572 52.037 0.235 0.000 0.814 169 A CB 0.043 19.206 19.000 0.271 0.000 1.093 169 A HN 0.491 nan 8.150 nan 0.000 0.498 170 E N -0.992 119.390 120.200 0.304 0.000 2.398 170 E HA 0.403 4.754 4.350 0.002 0.000 0.263 170 E C -0.861 175.951 176.600 0.353 0.000 1.046 170 E CA 0.104 56.686 56.400 0.303 0.000 0.908 170 E CB 0.607 30.397 29.700 0.149 0.000 0.963 170 E HN 0.396 nan 8.360 nan 0.000 0.431 171 L N 2.906 124.257 121.223 0.213 0.000 2.409 171 L HA 0.480 4.821 4.340 0.002 0.000 0.272 171 L C -1.526 175.433 176.870 0.149 0.000 0.980 171 L CA -0.473 54.358 54.840 -0.014 0.000 0.826 171 L CB 1.599 43.194 42.059 -0.774 0.000 1.268 171 L HN 0.680 nan 8.230 nan 0.000 0.407 172 M N 6.160 125.841 119.600 0.135 0.000 2.134 172 M HA 0.499 4.980 4.480 0.002 0.000 0.310 172 M C -0.565 175.699 176.300 -0.060 0.000 0.966 172 M CA -0.576 54.797 55.300 0.122 0.000 0.922 172 M CB 0.874 33.509 32.600 0.059 0.000 1.537 172 M HN 0.871 nan 8.290 nan 0.000 0.424 173 C N 2.376 121.470 119.300 -0.343 0.000 2.500 173 C HA 0.737 5.198 4.460 0.002 0.000 0.367 173 C C 0.197 174.931 174.990 -0.426 0.000 1.283 173 C CA -0.743 57.856 59.018 -0.699 0.000 2.456 173 C CB 0.317 27.045 27.740 -1.687 0.000 2.457 173 C HN 0.865 nan 8.230 nan 0.000 0.632 174 D N 0.299 120.471 120.400 -0.380 0.000 2.398 174 D HA 0.148 4.789 4.640 0.002 0.000 0.247 174 D C -0.246 175.944 176.300 -0.185 0.000 1.227 174 D CA -0.720 53.156 54.000 -0.206 0.000 0.980 174 D CB 0.310 41.011 40.800 -0.166 0.000 1.106 174 D HN 0.900 nan 8.370 nan 0.000 0.493 175 W N 0.905 122.051 121.300 -0.257 0.000 2.313 175 W HA 0.381 5.041 4.660 0.000 0.000 0.328 175 W C -0.182 176.204 176.519 -0.223 0.000 1.197 175 W CA -0.566 56.642 57.345 -0.229 0.000 1.235 175 W CB 0.888 30.256 29.460 -0.153 0.000 1.158 175 W HN 0.658 nan 8.180 nan 0.000 0.578 176 R N 3.037 122.833 120.500 -1.173 0.000 2.728 176 R HA 0.656 4.997 4.340 0.002 0.000 0.274 176 R C -1.368 174.243 176.300 -1.149 0.000 1.030 176 R CA -0.958 54.577 56.100 -0.942 0.000 0.876 176 R CB 0.463 30.400 30.300 -0.605 0.000 1.259 176 R HN 0.418 nan 8.270 nan 0.000 0.468 177 A N 0.734 123.203 122.820 -0.586 0.000 2.346 177 A HA 0.617 4.938 4.320 0.002 0.000 0.252 177 A C 1.062 178.515 177.584 -0.219 0.000 1.089 177 A CA 0.801 52.609 52.037 -0.382 0.000 0.797 177 A CB -0.636 18.263 19.000 -0.169 0.000 1.047 177 A HN 1.577 nan 8.150 nan 0.000 0.494 178 G N 0.220 108.914 108.800 -0.176 0.000 2.552 178 G HA2 -0.181 3.780 3.960 0.002 0.000 0.265 178 G HA3 -0.181 3.780 3.960 0.002 0.000 0.265 178 G C -0.397 174.458 174.900 -0.076 0.000 1.234 178 G CA 0.207 45.247 45.100 -0.100 0.000 0.944 178 G HN 0.935 nan 8.290 nan 0.000 0.568 179 D N 1.313 121.722 120.400 0.015 0.000 2.371 179 D HA 0.299 4.940 4.640 0.002 0.000 0.256 179 D C 1.886 178.121 176.300 -0.110 0.000 1.193 179 D CA 0.534 54.537 54.000 0.004 0.000 0.881 179 D CB 1.427 42.260 40.800 0.056 0.000 1.143 179 D HN 0.893 nan 8.370 nan 0.000 0.473 180 V N 0.697 120.495 119.914 -0.192 0.000 2.591 180 V HA 0.043 4.164 4.120 0.002 0.000 0.249 180 V C 0.655 176.420 176.094 -0.548 0.000 1.053 180 V CA 0.431 62.463 62.300 -0.446 0.000 1.068 180 V CB -0.606 30.964 31.823 -0.421 0.000 0.689 180 V HN 0.335 nan 8.190 nan 0.000 0.462 181 W N 0.000 121.216 121.300 -0.141 0.000 2.388 181 W HA 0.000 4.661 4.660 0.001 0.000 0.303 181 W CA 0.000 57.316 57.345 -0.049 0.000 1.226 181 W CB 0.000 29.480 29.460 0.033 0.000 1.126 181 W HN 0.000 nan 8.180 nan 0.000 0.535