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 2mhb_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSAADKTNV KAAWSKVGGH AGEYGAEALE RMFLGFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKAHGK KVGDALTLAV GHLDDLPGAL SDLSNLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLSTLA VHLPNDFTPA VHASLDKFLS SVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.102 176.094 0.013 0.000 1.182 1 V CA 0.000 62.303 62.300 0.005 0.000 1.235 1 V CB 0.000 31.825 31.823 0.002 0.000 1.184 2 L N 4.215 125.449 121.223 0.018 0.000 2.295 2 L HA 0.607 4.948 4.340 0.002 0.000 0.288 2 L C 0.982 177.859 176.870 0.011 0.000 1.079 2 L CA 0.501 55.355 54.840 0.024 0.000 0.830 2 L CB 1.353 43.434 42.059 0.037 0.000 1.200 2 L HN 0.634 nan 8.230 nan 0.000 0.438 3 S N 2.431 118.136 115.700 0.008 0.000 2.600 3 S HA 0.257 4.728 4.470 0.002 0.000 0.265 3 S C 1.375 175.974 174.600 -0.002 0.000 1.325 3 S CA -0.042 58.159 58.200 0.002 0.000 1.002 3 S CB 1.626 64.826 63.200 0.000 0.000 0.921 3 S HN 0.646 nan 8.310 nan 0.000 0.554 4 A N 2.062 124.879 122.820 -0.005 0.000 1.892 4 A HA -0.002 4.319 4.320 0.002 0.000 0.218 4 A C 2.465 180.042 177.584 -0.011 0.000 1.188 4 A CA 2.318 54.349 52.037 -0.009 0.000 0.631 4 A CB -1.819 17.176 19.000 -0.008 0.000 0.822 4 A HN 1.464 nan 8.150 nan 0.000 0.447 5 A N -0.491 122.324 122.820 -0.008 0.000 1.933 5 A HA -0.183 4.138 4.320 0.002 0.000 0.218 5 A C 1.820 179.398 177.584 -0.009 0.000 1.175 5 A CA 1.877 53.908 52.037 -0.008 0.000 0.628 5 A CB -0.552 18.444 19.000 -0.007 0.000 0.814 5 A HN 0.488 nan 8.150 nan 0.000 0.444 6 D N -0.219 120.177 120.400 -0.006 0.000 2.117 6 D HA -0.101 4.540 4.640 0.002 0.000 0.198 6 D C 1.939 178.227 176.300 -0.021 0.000 0.982 6 D CA 1.241 55.240 54.000 -0.003 0.000 0.828 6 D CB -0.214 40.594 40.800 0.013 0.000 0.967 6 D HN 0.496 nan 8.370 nan 0.000 0.464 7 K N 0.044 120.429 120.400 -0.026 0.000 2.057 7 K HA -0.062 4.259 4.320 0.002 0.000 0.207 7 K C 2.154 178.722 176.600 -0.054 0.000 1.049 7 K CA 1.068 57.325 56.287 -0.051 0.000 0.931 7 K CB -0.160 32.317 32.500 -0.038 0.000 0.714 7 K HN 0.034 nan 8.250 nan 0.000 0.440 8 T N 1.205 115.739 114.554 -0.033 0.000 2.708 8 T HA -0.115 4.237 4.350 0.002 0.000 0.266 8 T C 1.575 176.263 174.700 -0.020 0.000 1.037 8 T CA 1.361 63.447 62.100 -0.024 0.000 1.146 8 T CB -0.314 68.545 68.868 -0.015 0.000 0.865 8 T HN 0.331 nan 8.240 nan 0.000 0.435 9 N N 0.268 118.957 118.700 -0.018 0.000 2.166 9 N HA -0.088 4.653 4.740 0.002 0.000 0.186 9 N C 1.813 177.320 175.510 -0.005 0.000 1.019 9 N CA 0.895 53.941 53.050 -0.006 0.000 0.856 9 N CB -0.064 38.421 38.487 -0.004 0.000 0.993 9 N HN 0.143 nan 8.380 nan 0.000 0.426 10 V N 1.414 121.297 119.914 -0.052 0.000 2.407 10 V HA -0.149 3.972 4.120 0.002 0.000 0.245 10 V C 2.048 178.093 176.094 -0.083 0.000 1.041 10 V CA 1.424 63.652 62.300 -0.121 0.000 1.040 10 V CB -0.302 31.326 31.823 -0.325 0.000 0.671 10 V HN 0.224 nan 8.190 nan 0.000 0.455 11 K N 0.372 120.724 120.400 -0.080 0.000 2.057 11 K HA -0.146 4.175 4.320 0.002 0.000 0.207 11 K C 2.306 178.934 176.600 0.047 0.000 1.049 11 K CA 1.551 57.819 56.287 -0.031 0.000 0.931 11 K CB -0.397 32.079 32.500 -0.041 0.000 0.714 11 K HN 0.466 nan 8.250 nan 0.000 0.440 12 A N 1.408 124.249 122.820 0.035 0.000 1.898 12 A HA -0.097 4.224 4.320 0.002 0.000 0.216 12 A C 2.358 179.994 177.584 0.087 0.000 1.181 12 A CA 1.798 53.865 52.037 0.050 0.000 0.620 12 A CB -0.648 18.371 19.000 0.033 0.000 0.819 12 A HN 0.338 nan 8.150 nan 0.000 0.442 13 A N -1.699 121.189 122.820 0.115 0.000 1.902 13 A HA -0.184 4.138 4.320 0.002 0.000 0.217 13 A C 2.137 179.842 177.584 0.202 0.000 1.181 13 A CA 1.266 53.400 52.037 0.161 0.000 0.623 13 A CB -0.853 18.275 19.000 0.213 0.000 0.818 13 A HN 0.812 nan 8.150 nan 0.000 0.443 14 W N 1.380 122.686 121.300 0.010 0.000 2.467 14 W HA -0.149 4.512 4.660 0.001 0.000 0.275 14 W C 2.511 179.047 176.519 0.029 0.000 1.239 14 W CA 1.602 58.962 57.345 0.024 0.000 1.266 14 W CB 0.009 29.448 29.460 -0.035 0.000 1.112 14 W HN 0.573 nan 8.180 nan 0.000 0.576 15 S N 0.284 116.063 115.700 0.131 0.000 2.406 15 S HA -0.148 4.323 4.470 0.002 0.000 0.228 15 S C 1.572 176.172 174.600 0.000 0.000 1.020 15 S CA 0.906 59.139 58.200 0.055 0.000 0.965 15 S CB -0.388 62.845 63.200 0.055 0.000 0.798 15 S HN 0.220 nan 8.310 nan 0.000 0.488 16 K N 0.716 121.123 120.400 0.012 0.000 2.296 16 K HA 0.160 4.481 4.320 0.002 0.000 0.200 16 K C 1.928 178.521 176.600 -0.012 0.000 1.048 16 K CA 0.803 57.099 56.287 0.016 0.000 0.966 16 K CB -0.277 32.252 32.500 0.048 0.000 0.754 16 K HN 0.306 nan 8.250 nan 0.000 0.466 17 V N 1.075 120.913 119.914 -0.126 0.000 2.488 17 V HA -0.106 4.015 4.120 0.002 0.000 0.246 17 V C 1.774 177.711 176.094 -0.262 0.000 1.046 17 V CA 1.515 63.673 62.300 -0.237 0.000 1.053 17 V CB -0.956 30.408 31.823 -0.765 0.000 0.679 17 V HN 0.596 nan 8.190 nan 0.000 0.458 18 G N 0.840 109.493 108.800 -0.244 0.000 2.698 18 G HA2 -0.372 3.590 3.960 0.002 0.000 0.337 18 G HA3 -0.372 3.590 3.960 0.002 0.000 0.337 18 G C 1.082 175.821 174.900 -0.268 0.000 1.286 18 G CA 0.553 45.530 45.100 -0.205 0.000 1.000 18 G HN 0.948 nan 8.290 nan 0.000 0.547 19 G N -1.319 107.272 108.800 -0.348 0.000 3.026 19 G HA2 0.310 4.272 3.960 0.002 0.000 0.208 19 G HA3 0.310 4.272 3.960 0.002 0.000 0.208 19 G C 1.055 175.661 174.900 -0.491 0.000 1.169 19 G CA 1.170 46.049 45.100 -0.369 0.000 0.788 19 G HN 0.701 nan 8.290 nan 0.000 0.533 20 H N 0.071 118.874 119.070 -0.445 0.000 2.575 20 H HA 0.271 4.828 4.556 0.002 0.000 0.267 20 H C 2.551 177.339 175.328 -0.900 0.000 0.966 20 H CA 0.362 55.950 56.048 -0.767 0.000 1.165 20 H CB 0.284 29.348 29.762 -1.164 0.000 1.433 20 H HN 0.352 nan 8.280 nan 0.000 0.544 21 A N 0.870 123.406 122.820 -0.473 0.000 1.997 21 A HA -0.175 4.146 4.320 0.002 0.000 0.221 21 A C 2.712 180.234 177.584 -0.103 0.000 1.172 21 A CA 1.777 53.656 52.037 -0.264 0.000 0.645 21 A CB -1.025 17.960 19.000 -0.025 0.000 0.813 21 A HN 0.457 nan 8.150 nan 0.000 0.454 22 G N -0.659 108.067 108.800 -0.124 0.000 2.414 22 G HA2 -0.183 3.778 3.960 0.002 0.000 0.215 22 G HA3 -0.183 3.778 3.960 0.002 0.000 0.215 22 G C 1.409 176.275 174.900 -0.057 0.000 1.188 22 G CA 0.875 45.944 45.100 -0.051 0.000 0.783 22 G HN 0.652 nan 8.290 nan 0.000 0.537 23 E N -0.315 119.801 120.200 -0.140 0.000 2.118 23 E HA -0.141 4.211 4.350 0.002 0.000 0.195 23 E C 2.154 178.772 176.600 0.030 0.000 0.992 23 E CA 0.945 57.290 56.400 -0.093 0.000 0.804 23 E CB -0.293 29.307 29.700 -0.167 0.000 0.741 23 E HN 0.718 nan 8.360 nan 0.000 0.458 24 Y N 0.094 120.325 120.300 -0.115 0.000 2.314 24 Y HA -0.100 4.452 4.550 0.002 0.000 0.293 24 Y C 2.673 178.555 175.900 -0.030 0.000 1.129 24 Y CA 0.093 58.122 58.100 -0.119 0.000 1.201 24 Y CB -0.135 38.236 38.460 -0.149 0.000 0.999 24 Y HN 0.145 nan 8.280 nan 0.000 0.541 25 G N 0.050 108.940 108.800 0.150 0.000 2.402 25 G HA2 -0.231 3.730 3.960 0.002 0.000 0.216 25 G HA3 -0.231 3.730 3.960 0.002 0.000 0.216 25 G C 1.813 176.753 174.900 0.068 0.000 1.162 25 G CA 0.900 46.067 45.100 0.111 0.000 0.777 25 G HN 0.429 nan 8.290 nan 0.000 0.539 26 A N 0.588 123.447 122.820 0.065 0.000 1.897 26 A HA 0.068 4.389 4.320 0.002 0.000 0.215 26 A C 2.129 179.743 177.584 0.051 0.000 1.181 26 A CA 1.879 53.952 52.037 0.060 0.000 0.620 26 A CB -0.400 18.633 19.000 0.055 0.000 0.821 26 A HN 0.460 nan 8.150 nan 0.000 0.443 27 E N 0.022 120.260 120.200 0.064 0.000 2.110 27 E HA -0.110 4.241 4.350 0.002 0.000 0.193 27 E C 2.041 178.651 176.600 0.015 0.000 0.988 27 E CA 1.011 57.447 56.400 0.060 0.000 0.804 27 E CB -0.245 29.515 29.700 0.100 0.000 0.745 27 E HN 0.521 nan 8.360 nan 0.000 0.458 28 A N 0.848 123.673 122.820 0.009 0.000 1.972 28 A HA -0.119 4.202 4.320 0.002 0.000 0.219 28 A C 2.152 179.668 177.584 -0.114 0.000 1.169 28 A CA 0.890 52.907 52.037 -0.033 0.000 0.635 28 A CB -0.486 18.512 19.000 -0.003 0.000 0.810 28 A HN 0.318 nan 8.150 nan 0.000 0.446 29 L N -1.013 120.122 121.223 -0.146 0.000 2.044 29 L HA -0.164 4.177 4.340 0.002 0.000 0.205 29 L C 2.638 179.207 176.870 -0.502 0.000 1.075 29 L CA 1.448 56.043 54.840 -0.408 0.000 0.747 29 L CB -0.522 41.409 42.059 -0.214 0.000 0.903 29 L HN 0.474 nan 8.230 nan 0.000 0.435 30 E N -0.034 120.091 120.200 -0.126 0.000 2.070 30 E HA -0.254 4.097 4.350 0.002 0.000 0.197 30 E C 2.328 178.936 176.600 0.013 0.000 1.004 30 E CA 1.298 57.721 56.400 0.039 0.000 0.805 30 E CB 0.019 29.771 29.700 0.087 0.000 0.744 30 E HN 0.403 nan 8.360 nan 0.000 0.451 31 R N -0.124 120.359 120.500 -0.028 0.000 2.115 31 R HA -0.026 4.316 4.340 0.002 0.000 0.226 31 R C 2.354 178.679 176.300 0.042 0.000 1.100 31 R CA 0.843 56.948 56.100 0.008 0.000 0.980 31 R CB -0.184 30.111 30.300 -0.009 0.000 0.875 31 R HN 0.245 nan 8.270 nan 0.000 0.445 32 M N 0.009 119.588 119.600 -0.034 0.000 2.099 32 M HA -0.120 4.362 4.480 0.002 0.000 0.262 32 M C 1.238 177.617 176.300 0.132 0.000 1.067 32 M CA 1.680 57.011 55.300 0.051 0.000 1.124 32 M CB 0.057 32.529 32.600 -0.213 0.000 1.353 32 M HN 0.000 nan 8.290 nan 0.000 0.410 33 F N 0.019 120.038 119.950 0.116 0.000 2.234 33 F HA -0.159 4.369 4.527 0.002 0.000 0.299 33 F C 2.010 177.860 175.800 0.083 0.000 1.087 33 F CA 0.888 58.942 58.000 0.089 0.000 1.340 33 F CB -0.903 38.114 39.000 0.029 0.000 1.031 33 F HN 0.168 nan 8.300 nan 0.000 0.500 34 L N -0.746 120.612 121.223 0.225 0.000 2.168 34 L HA 0.195 4.536 4.340 0.002 0.000 0.203 34 L C 2.567 179.446 176.870 0.015 0.000 1.078 34 L CA 1.687 56.602 54.840 0.124 0.000 0.780 34 L CB -1.587 40.530 42.059 0.096 0.000 0.939 34 L HN 0.120 nan 8.230 nan 0.000 0.451 35 G N -2.142 106.620 108.800 -0.063 0.000 2.494 35 G HA2 -0.126 3.836 3.960 0.002 0.000 0.216 35 G HA3 -0.126 3.836 3.960 0.002 0.000 0.216 35 G C 0.299 174.802 174.900 -0.662 0.000 1.140 35 G CA 0.058 44.925 45.100 -0.389 0.000 0.801 35 G HN 0.285 nan 8.290 nan 0.000 0.536 36 F N 0.351 120.362 119.950 0.101 0.000 2.622 36 F HA 0.337 4.873 4.527 0.015 0.000 0.338 36 F C -1.709 174.177 175.800 0.145 0.000 1.334 36 F CA -1.925 56.139 58.000 0.105 0.000 1.179 36 F CB 2.142 41.198 39.000 0.094 0.000 1.471 36 F HN -0.072 nan 8.300 nan 0.000 0.576 37 P HA -0.214 nan 4.420 nan 0.000 0.218 37 P C 1.653 179.079 177.300 0.210 0.000 1.147 37 P CA 1.591 64.810 63.100 0.198 0.000 0.827 37 P CB 0.097 31.868 31.700 0.120 0.000 0.778 38 T N -1.247 113.442 114.554 0.224 0.000 2.915 38 T HA -0.105 4.246 4.350 0.002 0.000 0.269 38 T C 1.610 176.462 174.700 0.253 0.000 1.071 38 T CA 1.892 64.107 62.100 0.192 0.000 1.132 38 T CB -0.946 68.031 68.868 0.181 0.000 0.878 38 T HN 0.378 nan 8.240 nan 0.000 0.479 39 T N -0.378 114.385 114.554 0.349 0.000 3.118 39 T HA 0.123 4.474 4.350 0.002 0.000 0.260 39 T C 1.653 176.702 174.700 0.581 0.000 1.139 39 T CA 0.471 62.868 62.100 0.494 0.000 1.085 39 T CB -0.173 68.962 68.868 0.445 0.000 0.934 39 T HN 0.314 nan 8.240 nan 0.000 0.518 40 K N 0.730 121.344 120.400 0.357 0.000 2.288 40 K HA -0.002 4.320 4.320 0.002 0.000 0.201 40 K C 2.228 178.907 176.600 0.133 0.000 1.048 40 K CA 1.084 57.447 56.287 0.128 0.000 0.956 40 K CB -0.283 32.218 32.500 0.001 0.000 0.746 40 K HN 0.330 nan 8.250 nan 0.000 0.461 41 T N 0.517 115.136 114.554 0.109 0.000 2.803 41 T HA -0.159 4.192 4.350 0.002 0.000 0.269 41 T C 1.214 175.806 174.700 -0.180 0.000 1.052 41 T CA 1.304 63.356 62.100 -0.079 0.000 1.136 41 T CB -0.243 68.493 68.868 -0.220 0.000 0.864 41 T HN 0.262 nan 8.240 nan 0.000 0.467 42 Y N -0.500 119.778 120.300 -0.037 0.000 2.583 42 Y HA 0.190 4.740 4.550 -0.001 0.000 0.293 42 Y C 0.472 176.028 175.900 -0.574 0.000 1.157 42 Y CA 0.116 58.025 58.100 -0.318 0.000 1.315 42 Y CB -0.125 38.058 38.460 -0.462 0.000 1.021 42 Y HN 0.189 nan 8.280 nan 0.000 0.536 43 F N -1.026 118.855 119.950 -0.115 0.000 2.679 43 F HA 0.345 4.871 4.527 -0.001 0.000 0.354 43 F C -1.979 173.651 175.800 -0.284 0.000 1.423 43 F CA -2.287 55.462 58.000 -0.418 0.000 1.141 43 F CB 0.528 39.122 39.000 -0.677 0.000 1.168 43 F HN -0.104 nan 8.300 nan 0.000 0.530 44 P HA -0.192 nan 4.420 nan 0.000 0.217 44 P C 1.449 178.842 177.300 0.154 0.000 1.150 44 P CA 1.569 64.728 63.100 0.098 0.000 0.832 44 P CB -0.128 31.633 31.700 0.101 0.000 0.787 45 H N -2.632 116.501 119.070 0.105 0.000 2.556 45 H HA 0.152 4.709 4.556 0.001 0.000 0.268 45 H C 0.233 175.755 175.328 0.324 0.000 0.996 45 H CA -0.168 55.983 56.048 0.172 0.000 1.157 45 H CB -1.251 28.608 29.762 0.161 0.000 1.355 45 H HN 0.186 nan 8.280 nan 0.000 0.597 46 F N 1.512 121.332 119.950 -0.217 0.000 2.458 46 F HA 0.193 4.723 4.527 0.004 0.000 0.330 46 F C 0.288 175.987 175.800 -0.168 0.000 1.082 46 F CA -1.425 56.443 58.000 -0.220 0.000 0.995 46 F CB 1.710 40.530 39.000 -0.301 0.000 1.170 46 F HN -0.027 nan 8.300 nan 0.000 0.478 47 D N 3.321 123.665 120.400 -0.093 0.000 2.313 47 D HA 0.184 4.825 4.640 0.002 0.000 0.239 47 D C -0.085 176.124 176.300 -0.150 0.000 1.142 47 D CA -0.160 53.773 54.000 -0.112 0.000 0.847 47 D CB 1.287 42.015 40.800 -0.119 0.000 1.082 47 D HN 0.252 nan 8.370 nan 0.000 0.480 48 L N 2.990 124.109 121.223 -0.173 0.000 2.667 48 L HA 0.148 4.490 4.340 0.002 0.000 0.232 48 L C 0.994 177.677 176.870 -0.312 0.000 1.138 48 L CA 0.065 54.762 54.840 -0.238 0.000 0.921 48 L CB -1.092 40.773 42.059 -0.323 0.000 1.180 48 L HN 0.484 nan 8.230 nan 0.000 0.487 49 S N -1.169 114.329 115.700 -0.338 0.000 2.563 49 S HA -0.119 4.353 4.470 0.002 0.000 0.269 49 S C 1.149 175.339 174.600 -0.683 0.000 1.364 49 S CA 0.318 58.161 58.200 -0.594 0.000 1.010 49 S CB 0.200 63.246 63.200 -0.256 0.000 0.877 49 S HN 0.536 nan 8.310 nan 0.000 0.549 50 H N 0.591 119.671 119.070 0.016 0.000 2.556 50 H HA 0.327 4.884 4.556 0.001 0.000 0.268 50 H C 1.279 176.622 175.328 0.025 0.000 0.996 50 H CA 0.547 56.611 56.048 0.028 0.000 1.157 50 H CB -0.165 29.611 29.762 0.023 0.000 1.355 50 H HN 0.720 nan 8.280 nan 0.000 0.597 51 G N 0.075 108.903 108.800 0.047 0.000 5.084 51 G HA2 0.045 4.006 3.960 0.002 0.000 0.241 51 G HA3 0.045 4.006 3.960 0.002 0.000 0.241 51 G C -0.334 174.561 174.900 -0.008 0.000 0.918 51 G CA -0.259 44.863 45.100 0.036 0.000 0.754 51 G HN 0.310 nan 8.290 nan 0.000 0.478 52 S N 0.074 115.748 115.700 -0.044 0.000 2.576 52 S HA 0.541 5.013 4.470 0.002 0.000 0.276 52 S C 1.746 176.300 174.600 -0.077 0.000 1.339 52 S CA 0.575 58.730 58.200 -0.074 0.000 1.039 52 S CB 1.615 64.742 63.200 -0.122 0.000 0.902 52 S HN 0.843 nan 8.310 nan 0.000 0.516 53 A N 3.043 125.809 122.820 -0.090 0.000 2.066 53 A HA -0.007 4.314 4.320 0.002 0.000 0.218 53 A C 2.187 179.692 177.584 -0.131 0.000 1.157 53 A CA 1.139 53.125 52.037 -0.085 0.000 0.670 53 A CB -0.582 18.373 19.000 -0.075 0.000 0.804 53 A HN 0.945 nan 8.150 nan 0.000 0.453 54 Q N -0.738 118.915 119.800 -0.244 0.000 2.096 54 Q HA -0.047 4.294 4.340 0.002 0.000 0.197 54 Q C 2.034 177.835 176.000 -0.332 0.000 0.964 54 Q CA 1.377 56.902 55.803 -0.464 0.000 0.838 54 Q CB -0.145 28.047 28.738 -0.911 0.000 0.906 54 Q HN 0.478 nan 8.270 nan 0.000 0.444 55 V N 1.122 120.930 119.914 -0.176 0.000 2.427 55 V HA -0.237 3.884 4.120 0.002 0.000 0.248 55 V C 2.138 178.292 176.094 0.099 0.000 1.051 55 V CA 1.634 63.981 62.300 0.078 0.000 1.048 55 V CB -0.357 31.530 31.823 0.106 0.000 0.666 55 V HN 0.257 nan 8.190 nan 0.000 0.456 56 K N 0.065 120.479 120.400 0.024 0.000 2.057 56 K HA -0.099 4.222 4.320 0.002 0.000 0.206 56 K C 2.200 178.825 176.600 0.042 0.000 1.050 56 K CA 1.399 57.704 56.287 0.029 0.000 0.935 56 K CB -0.270 32.232 32.500 0.004 0.000 0.715 56 K HN 0.446 nan 8.250 nan 0.000 0.439 57 A N -0.224 122.616 122.820 0.033 0.000 1.929 57 A HA -0.162 4.160 4.320 0.002 0.000 0.216 57 A C 1.830 179.491 177.584 0.129 0.000 1.176 57 A CA 1.527 53.596 52.037 0.053 0.000 0.628 57 A CB -0.647 18.369 19.000 0.028 0.000 0.816 57 A HN 0.425 nan 8.150 nan 0.000 0.444 58 H N -0.313 118.812 119.070 0.092 0.000 2.428 58 H HA 0.053 4.609 4.556 0.001 0.000 0.296 58 H C 2.121 177.548 175.328 0.166 0.000 1.062 58 H CA 1.443 57.620 56.048 0.214 0.000 1.350 58 H CB -0.379 29.630 29.762 0.412 0.000 1.403 58 H HN 0.343 nan 8.280 nan 0.000 0.533 59 G N 0.082 108.939 108.800 0.094 0.000 2.408 59 G HA2 -0.290 3.671 3.960 0.002 0.000 0.217 59 G HA3 -0.290 3.671 3.960 0.002 0.000 0.217 59 G C 1.750 176.654 174.900 0.005 0.000 1.150 59 G CA 0.888 46.010 45.100 0.037 0.000 0.776 59 G HN 0.328 nan 8.290 nan 0.000 0.542 60 K N 0.686 121.095 120.400 0.015 0.000 2.097 60 K HA 0.004 4.325 4.320 0.002 0.000 0.206 60 K C 2.399 179.008 176.600 0.015 0.000 1.049 60 K CA 0.986 57.283 56.287 0.016 0.000 0.933 60 K CB -0.054 32.458 32.500 0.019 0.000 0.717 60 K HN 0.049 nan 8.250 nan 0.000 0.442 61 K N -0.013 120.377 120.400 -0.016 0.000 2.097 61 K HA -0.026 4.295 4.320 0.002 0.000 0.205 61 K C 2.016 178.604 176.600 -0.020 0.000 1.050 61 K CA 1.025 57.304 56.287 -0.013 0.000 0.938 61 K CB -0.239 32.249 32.500 -0.020 0.000 0.718 61 K HN 0.038 nan 8.250 nan 0.000 0.442 62 V N 0.638 120.506 119.914 -0.075 0.000 2.358 62 V HA -0.150 3.971 4.120 0.002 0.000 0.246 62 V C 2.433 178.580 176.094 0.089 0.000 1.047 62 V CA 2.145 64.440 62.300 -0.010 0.000 1.035 62 V CB -0.874 30.930 31.823 -0.031 0.000 0.658 62 V HN 0.392 nan 8.190 nan 0.000 0.452 63 G N -0.552 108.318 108.800 0.117 0.000 2.418 63 G HA2 -0.245 3.716 3.960 0.002 0.000 0.217 63 G HA3 -0.245 3.716 3.960 0.002 0.000 0.217 63 G C 1.229 176.264 174.900 0.225 0.000 1.158 63 G CA 0.980 46.217 45.100 0.229 0.000 0.771 63 G HN 0.481 nan 8.290 nan 0.000 0.545 64 D N 0.864 121.343 120.400 0.132 0.000 2.117 64 D HA -0.015 4.626 4.640 0.002 0.000 0.197 64 D C 2.791 179.159 176.300 0.113 0.000 0.987 64 D CA 1.241 55.310 54.000 0.116 0.000 0.829 64 D CB -0.348 40.496 40.800 0.074 0.000 0.961 64 D HN 0.291 nan 8.370 nan 0.000 0.460 65 A N -0.010 122.865 122.820 0.092 0.000 1.969 65 A HA -0.061 4.260 4.320 0.002 0.000 0.218 65 A C 2.283 179.903 177.584 0.061 0.000 1.169 65 A CA 0.757 52.834 52.037 0.066 0.000 0.635 65 A CB -0.524 18.509 19.000 0.055 0.000 0.810 65 A HN 0.221 nan 8.150 nan 0.000 0.445 66 L N -1.180 120.094 121.223 0.084 0.000 2.131 66 L HA -0.086 4.255 4.340 0.002 0.000 0.206 66 L C 2.688 179.505 176.870 -0.089 0.000 1.087 66 L CA 1.458 56.306 54.840 0.012 0.000 0.767 66 L CB -0.639 41.441 42.059 0.036 0.000 0.917 66 L HN 0.302 nan 8.230 nan 0.000 0.441 67 T N 0.500 115.107 114.554 0.088 0.000 2.788 67 T HA -0.180 4.171 4.350 0.002 0.000 0.268 67 T C 1.892 176.630 174.700 0.063 0.000 1.044 67 T CA 0.999 63.167 62.100 0.114 0.000 1.139 67 T CB -0.137 68.915 68.868 0.306 0.000 0.867 67 T HN 0.151 nan 8.240 nan 0.000 0.454 68 L N 1.267 122.550 121.223 0.100 0.000 2.046 68 L HA -0.022 4.320 4.340 0.002 0.000 0.208 68 L C 2.655 179.655 176.870 0.216 0.000 1.077 68 L CA 2.153 57.089 54.840 0.159 0.000 0.747 68 L CB -1.346 40.764 42.059 0.085 0.000 0.896 68 L HN 0.274 nan 8.230 nan 0.000 0.432 69 A N -0.718 122.172 122.820 0.116 0.000 1.972 69 A HA -0.127 4.195 4.320 0.002 0.000 0.219 69 A C 2.266 179.912 177.584 0.103 0.000 1.169 69 A CA 1.636 53.762 52.037 0.149 0.000 0.635 69 A CB -0.718 18.395 19.000 0.188 0.000 0.810 69 A HN 0.343 nan 8.150 nan 0.000 0.446 70 V N -0.381 119.491 119.914 -0.070 0.000 2.515 70 V HA -0.121 4.000 4.120 0.002 0.000 0.250 70 V C 2.508 178.520 176.094 -0.137 0.000 1.058 70 V CA 1.779 63.919 62.300 -0.267 0.000 1.064 70 V CB -0.937 30.607 31.823 -0.465 0.000 0.675 70 V HN 0.616 nan 8.190 nan 0.000 0.461 71 G N -2.061 106.698 108.800 -0.069 0.000 2.985 71 G HA2 -0.066 3.895 3.960 0.002 0.000 0.209 71 G HA3 -0.066 3.895 3.960 0.002 0.000 0.209 71 G C 0.863 175.479 174.900 -0.473 0.000 1.165 71 G CA 0.125 45.114 45.100 -0.186 0.000 0.776 71 G HN 0.652 nan 8.290 nan 0.000 0.541 72 H N -1.021 118.035 119.070 -0.022 0.000 3.233 72 H HA 0.308 4.865 4.556 0.002 0.000 0.263 72 H C 2.083 177.407 175.328 -0.007 0.000 1.168 72 H CA -0.529 55.513 56.048 -0.010 0.000 1.159 72 H CB 0.418 30.179 29.762 -0.002 0.000 1.593 72 H HN 0.112 nan 8.280 nan 0.000 0.580 73 L N 0.649 121.902 121.223 0.051 0.000 2.256 73 L HA -0.318 4.024 4.340 0.002 0.000 0.218 73 L C 1.167 178.060 176.870 0.040 0.000 1.089 73 L CA 1.478 56.345 54.840 0.045 0.000 0.777 73 L CB -0.143 41.907 42.059 -0.015 0.000 0.890 73 L HN 0.463 nan 8.230 nan 0.000 0.439 74 D N -0.983 119.433 120.400 0.026 0.000 2.323 74 D HA -0.065 4.576 4.640 0.002 0.000 0.209 74 D C 0.434 176.754 176.300 0.033 0.000 0.973 74 D CA 0.879 54.892 54.000 0.022 0.000 0.874 74 D CB 0.122 40.927 40.800 0.007 0.000 0.930 74 D HN 0.323 nan 8.370 nan 0.000 0.521 75 D N 0.091 120.527 120.400 0.060 0.000 2.552 75 D HA 0.149 4.791 4.640 0.002 0.000 0.285 75 D C 1.032 177.365 176.300 0.056 0.000 1.206 75 D CA -0.194 53.837 54.000 0.051 0.000 0.826 75 D CB 0.186 41.020 40.800 0.057 0.000 1.179 75 D HN -0.150 nan 8.370 nan 0.000 0.508 76 L N 1.660 122.906 121.223 0.039 0.000 2.156 76 L HA 0.085 4.426 4.340 0.002 0.000 0.208 76 L C -0.660 176.196 176.870 -0.024 0.000 1.095 76 L CA 0.811 55.662 54.840 0.019 0.000 0.770 76 L CB -0.831 41.236 42.059 0.014 0.000 0.914 76 L HN 0.299 nan 8.230 nan 0.000 0.439 77 P HA -0.131 nan 4.420 nan 0.000 0.218 77 P C 1.484 178.757 177.300 -0.044 0.000 1.148 77 P CA 1.598 64.672 63.100 -0.044 0.000 0.822 77 P CB -0.073 31.605 31.700 -0.037 0.000 0.784 78 G N -0.411 108.367 108.800 -0.035 0.000 2.426 78 G HA2 -0.058 3.903 3.960 0.002 0.000 0.214 78 G HA3 -0.058 3.903 3.960 0.002 0.000 0.214 78 G C 1.541 176.396 174.900 -0.075 0.000 1.156 78 G CA 0.690 45.765 45.100 -0.041 0.000 0.802 78 G HN 0.294 nan 8.290 nan 0.000 0.534 79 A N 0.111 122.866 122.820 -0.108 0.000 2.067 79 A HA 0.373 4.694 4.320 0.002 0.000 0.217 79 A C 1.892 179.397 177.584 -0.131 0.000 1.156 79 A CA 0.474 52.387 52.037 -0.207 0.000 0.683 79 A CB -0.116 18.679 19.000 -0.342 0.000 0.808 79 A HN 0.314 nan 8.150 nan 0.000 0.455 80 L N -0.860 120.313 121.223 -0.084 0.000 2.818 80 L HA 0.190 4.532 4.340 0.002 0.000 0.243 80 L C 1.818 178.662 176.870 -0.045 0.000 1.185 80 L CA -0.060 54.745 54.840 -0.059 0.000 0.988 80 L CB 0.227 42.247 42.059 -0.065 0.000 1.292 80 L HN 0.201 nan 8.230 nan 0.000 0.519 81 S N 0.683 116.356 115.700 -0.046 0.000 2.368 81 S HA -0.159 4.312 4.470 0.002 0.000 0.224 81 S C 1.699 176.291 174.600 -0.015 0.000 1.029 81 S CA 1.731 59.909 58.200 -0.037 0.000 0.988 81 S CB -0.048 63.130 63.200 -0.036 0.000 0.838 81 S HN 0.648 nan 8.310 nan 0.000 0.462 82 D N 1.367 121.765 120.400 -0.004 0.000 2.106 82 D HA -0.158 4.483 4.640 0.002 0.000 0.191 82 D C 1.751 178.076 176.300 0.042 0.000 0.997 82 D CA 1.005 55.016 54.000 0.017 0.000 0.834 82 D CB -0.586 40.224 40.800 0.017 0.000 0.956 82 D HN 0.273 nan 8.370 nan 0.000 0.448 83 L N 0.990 122.248 121.223 0.059 0.000 2.191 83 L HA -0.090 4.252 4.340 0.002 0.000 0.212 83 L C 2.724 179.706 176.870 0.186 0.000 1.103 83 L CA 1.000 55.929 54.840 0.149 0.000 0.769 83 L CB -1.487 40.648 42.059 0.126 0.000 0.908 83 L HN 0.146 nan 8.230 nan 0.000 0.438 84 S N -0.873 114.852 115.700 0.042 0.000 2.387 84 S HA -0.152 4.319 4.470 0.002 0.000 0.226 84 S C 1.902 176.482 174.600 -0.032 0.000 1.026 84 S CA 1.100 59.279 58.200 -0.036 0.000 0.972 84 S CB -0.200 62.937 63.200 -0.105 0.000 0.814 84 S HN 0.546 nan 8.310 nan 0.000 0.477 85 N N 0.536 119.233 118.700 -0.004 0.000 2.142 85 N HA -0.120 4.621 4.740 0.002 0.000 0.186 85 N C 1.942 177.490 175.510 0.063 0.000 1.023 85 N CA 1.502 54.564 53.050 0.020 0.000 0.852 85 N CB -0.279 38.240 38.487 0.053 0.000 0.998 85 N HN 0.396 nan 8.380 nan 0.000 0.424 86 L N 1.141 122.395 121.223 0.052 0.000 1.994 86 L HA -0.133 4.209 4.340 0.002 0.000 0.208 86 L C 1.869 178.722 176.870 -0.030 0.000 1.071 86 L CA 1.969 56.804 54.840 -0.007 0.000 0.745 86 L CB -1.045 40.974 42.059 -0.068 0.000 0.892 86 L HN 0.202 nan 8.230 nan 0.000 0.431 87 H N -1.022 118.061 119.070 0.023 0.000 2.428 87 H HA 0.132 4.690 4.556 0.003 0.000 0.296 87 H C 2.012 177.349 175.328 0.015 0.000 1.062 87 H CA 1.388 57.467 56.048 0.052 0.000 1.350 87 H CB -0.066 29.779 29.762 0.138 0.000 1.403 87 H HN 0.516 nan 8.280 nan 0.000 0.533 88 A N -0.636 122.175 122.820 -0.015 0.000 1.924 88 A HA -0.045 4.277 4.320 0.002 0.000 0.211 88 A C 1.706 179.286 177.584 -0.006 0.000 1.198 88 A CA 0.902 52.738 52.037 -0.334 0.000 0.657 88 A CB -0.051 18.540 19.000 -0.680 0.000 0.852 88 A HN 0.319 nan 8.150 nan 0.000 0.454 89 H N -0.311 118.730 119.070 -0.048 0.000 2.388 89 H HA 0.131 4.689 4.556 0.002 0.000 0.304 89 H C 1.983 177.328 175.328 0.028 0.000 1.049 89 H CA 1.598 57.651 56.048 0.009 0.000 1.371 89 H CB 0.035 29.789 29.762 -0.013 0.000 1.436 89 H HN 0.517 nan 8.280 nan 0.000 0.544 90 K N 0.350 120.818 120.400 0.113 0.000 1.995 90 K HA -0.003 4.318 4.320 0.002 0.000 0.207 90 K C 1.915 178.543 176.600 0.047 0.000 1.041 90 K CA 1.057 57.361 56.287 0.029 0.000 0.942 90 K CB -0.097 32.396 32.500 -0.012 0.000 0.731 90 K HN 0.158 nan 8.250 nan 0.000 0.439 91 L N 0.681 121.935 121.223 0.051 0.000 2.341 91 L HA 0.120 4.461 4.340 0.002 0.000 0.214 91 L C 0.212 177.207 176.870 0.208 0.000 1.115 91 L CA 0.089 54.977 54.840 0.081 0.000 0.820 91 L CB -0.184 41.875 42.059 0.001 0.000 0.944 91 L HN 0.253 nan 8.230 nan 0.000 0.452 92 R N 0.163 120.804 120.500 0.235 0.000 3.264 92 R HA -0.131 4.211 4.340 0.002 0.000 0.251 92 R C -0.475 176.084 176.300 0.431 0.000 0.971 92 R CA -0.030 56.285 56.100 0.359 0.000 0.658 92 R CB -2.495 27.965 30.300 0.266 0.000 1.095 92 R HN 0.111 nan 8.270 nan 0.000 0.443 93 V N 1.615 121.757 119.914 0.379 0.000 2.485 93 V HA -0.035 4.086 4.120 0.002 0.000 0.287 93 V C 1.253 177.567 176.094 0.367 0.000 1.022 93 V CA -0.022 62.394 62.300 0.193 0.000 1.067 93 V CB 0.900 32.700 31.823 -0.037 0.000 0.967 93 V HN 0.213 nan 8.190 nan 0.000 0.479 94 D N 8.613 129.197 120.400 0.306 0.000 2.531 94 D HA -0.004 4.637 4.640 0.002 0.000 0.239 94 D C -1.096 175.360 176.300 0.260 0.000 1.144 94 D CA -1.405 52.730 54.000 0.225 0.000 0.869 94 D CB 1.585 42.511 40.800 0.210 0.000 1.160 94 D HN 0.298 nan 8.370 nan 0.000 0.484 95 P HA -0.117 nan 4.420 nan 0.000 0.222 95 P C 1.578 179.053 177.300 0.292 0.000 1.147 95 P CA 0.283 63.599 63.100 0.360 0.000 0.790 95 P CB 0.384 32.190 31.700 0.176 0.000 0.780 96 V N 0.896 120.900 119.914 0.150 0.000 2.515 96 V HA -0.180 3.941 4.120 0.002 0.000 0.250 96 V C 2.203 178.315 176.094 0.031 0.000 1.058 96 V CA 1.649 63.991 62.300 0.070 0.000 1.064 96 V CB -1.276 30.569 31.823 0.036 0.000 0.675 96 V HN 0.148 nan 8.190 nan 0.000 0.461 97 N N -0.260 118.449 118.700 0.014 0.000 2.453 97 N HA -0.096 4.645 4.740 0.002 0.000 0.183 97 N C 1.555 176.911 175.510 -0.257 0.000 1.041 97 N CA 1.205 54.164 53.050 -0.151 0.000 0.900 97 N CB -0.295 38.038 38.487 -0.257 0.000 0.961 97 N HN 0.475 nan 8.380 nan 0.000 0.443 98 F N 1.474 121.377 119.950 -0.077 0.000 2.206 98 F HA 0.050 4.570 4.527 -0.012 0.000 0.298 98 F C 2.210 177.961 175.800 -0.082 0.000 1.090 98 F CA 0.771 58.719 58.000 -0.086 0.000 1.323 98 F CB 0.028 38.975 39.000 -0.089 0.000 1.028 98 F HN -0.079 nan 8.300 nan 0.000 0.492 99 K N 0.212 120.660 120.400 0.080 0.000 2.097 99 K HA -0.116 4.205 4.320 0.002 0.000 0.206 99 K C 1.984 178.550 176.600 -0.057 0.000 1.049 99 K CA 1.136 57.431 56.287 0.013 0.000 0.933 99 K CB -0.304 32.188 32.500 -0.014 0.000 0.717 99 K HN 0.306 nan 8.250 nan 0.000 0.442 100 L N 0.416 121.539 121.223 -0.167 0.000 2.044 100 L HA -0.136 4.205 4.340 0.002 0.000 0.205 100 L C 2.390 179.174 176.870 -0.143 0.000 1.075 100 L CA 0.422 55.054 54.840 -0.346 0.000 0.747 100 L CB -0.446 41.272 42.059 -0.568 0.000 0.903 100 L HN 0.172 nan 8.230 nan 0.000 0.435 101 L N -0.415 120.735 121.223 -0.121 0.000 2.083 101 L HA -0.138 4.203 4.340 0.002 0.000 0.209 101 L C 2.507 179.370 176.870 -0.012 0.000 1.083 101 L CA 1.698 56.491 54.840 -0.078 0.000 0.752 101 L CB -0.634 41.349 42.059 -0.126 0.000 0.899 101 L HN 0.047 nan 8.230 nan 0.000 0.433 102 S N -1.239 114.470 115.700 0.015 0.000 2.368 102 S HA -0.247 4.224 4.470 0.002 0.000 0.225 102 S C 1.940 176.591 174.600 0.085 0.000 1.030 102 S CA 1.374 59.606 58.200 0.052 0.000 0.999 102 S CB -0.553 62.683 63.200 0.061 0.000 0.844 102 S HN 0.802 nan 8.310 nan 0.000 0.459 103 H N 0.350 119.427 119.070 0.012 0.000 2.387 103 H HA -0.027 4.537 4.556 0.012 0.000 0.299 103 H C 1.951 177.306 175.328 0.045 0.000 1.090 103 H CA 1.692 57.767 56.048 0.045 0.000 1.332 103 H CB -0.661 29.125 29.762 0.041 0.000 1.386 103 H HN 0.358 nan 8.280 nan 0.000 0.516 104 C N 0.035 119.291 119.300 -0.073 0.000 2.448 104 C HA 0.025 4.486 4.460 0.002 0.000 0.280 104 C C 2.606 177.526 174.990 -0.117 0.000 1.398 104 C CA 0.210 59.156 59.018 -0.120 0.000 1.774 104 C CB -1.029 26.710 27.740 -0.000 0.000 1.888 104 C HN 0.551 nan 8.230 nan 0.000 0.519 105 L N 0.312 121.501 121.223 -0.056 0.000 2.095 105 L HA 0.099 4.440 4.340 0.002 0.000 0.204 105 L C 2.213 179.049 176.870 -0.058 0.000 1.080 105 L CA 1.699 56.540 54.840 0.003 0.000 0.759 105 L CB -1.006 41.105 42.059 0.088 0.000 0.914 105 L HN 0.282 nan 8.230 nan 0.000 0.439 106 L N -1.655 119.518 121.223 -0.083 0.000 2.156 106 L HA -0.133 4.208 4.340 0.002 0.000 0.208 106 L C 2.415 179.036 176.870 -0.415 0.000 1.095 106 L CA 0.736 55.488 54.840 -0.146 0.000 0.770 106 L CB -0.470 41.588 42.059 -0.002 0.000 0.914 106 L HN 0.164 nan 8.230 nan 0.000 0.439 107 S N -0.680 114.800 115.700 -0.366 0.000 2.368 107 S HA -0.172 4.299 4.470 0.002 0.000 0.225 107 S C 2.014 176.402 174.600 -0.352 0.000 1.030 107 S CA 1.865 59.840 58.200 -0.376 0.000 0.999 107 S CB -0.204 62.785 63.200 -0.351 0.000 0.844 107 S HN 0.427 nan 8.310 nan 0.000 0.459 108 T N 2.203 116.587 114.554 -0.283 0.000 2.821 108 T HA 0.044 4.395 4.350 0.002 0.000 0.267 108 T C 1.630 176.096 174.700 -0.390 0.000 1.046 108 T CA 0.730 62.683 62.100 -0.245 0.000 1.139 108 T CB -0.230 68.547 68.868 -0.152 0.000 0.871 108 T HN 0.095 nan 8.240 nan 0.000 0.454 109 L N 1.199 122.141 121.223 -0.468 0.000 2.056 109 L HA 0.175 4.516 4.340 0.002 0.000 0.207 109 L C 2.754 179.245 176.870 -0.632 0.000 1.078 109 L CA 1.319 55.849 54.840 -0.517 0.000 0.749 109 L CB -1.314 40.568 42.059 -0.294 0.000 0.901 109 L HN 0.219 nan 8.230 nan 0.000 0.433 110 A N -1.239 121.031 122.820 -0.917 0.000 1.933 110 A HA -0.146 4.175 4.320 0.002 0.000 0.218 110 A C 2.402 179.725 177.584 -0.434 0.000 1.175 110 A CA 1.816 53.351 52.037 -0.837 0.000 0.628 110 A CB -0.812 17.733 19.000 -0.758 0.000 0.814 110 A HN 0.218 nan 8.150 nan 0.000 0.444 111 V N -0.561 119.097 119.914 -0.427 0.000 2.307 111 V HA -0.206 3.915 4.120 0.002 0.000 0.245 111 V C 2.314 178.128 176.094 -0.466 0.000 1.045 111 V CA 2.014 64.056 62.300 -0.431 0.000 1.024 111 V CB -0.851 30.667 31.823 -0.509 0.000 0.651 111 V HN 0.679 nan 8.190 nan 0.000 0.449 112 H N -1.114 117.743 119.070 -0.354 0.000 2.547 112 H HA 0.278 4.835 4.556 0.001 0.000 0.272 112 H C 0.925 176.139 175.328 -0.190 0.000 0.971 112 H CA 0.660 56.533 56.048 -0.293 0.000 1.245 112 H CB 0.551 30.025 29.762 -0.480 0.000 1.440 112 H HN 0.311 nan 8.280 nan 0.000 0.540 113 L N 2.706 123.871 121.223 -0.096 0.000 2.999 113 L HA 0.176 4.517 4.340 0.002 0.000 0.263 113 L C -1.509 175.369 176.870 0.014 0.000 1.320 113 L CA -1.181 53.650 54.840 -0.015 0.000 0.913 113 L CB 1.110 43.186 42.059 0.028 0.000 1.296 113 L HN -0.029 nan 8.230 nan 0.000 0.546 114 P HA -0.192 nan 4.420 nan 0.000 0.217 114 P C 0.764 178.109 177.300 0.074 0.000 1.148 114 P CA 1.501 64.611 63.100 0.017 0.000 0.828 114 P CB 0.293 31.977 31.700 -0.026 0.000 0.783 115 N N -0.365 118.371 118.700 0.060 0.000 2.376 115 N HA -0.046 4.695 4.740 0.002 0.000 0.177 115 N C 1.235 176.792 175.510 0.078 0.000 1.024 115 N CA 0.872 53.958 53.050 0.060 0.000 0.893 115 N CB -0.272 38.239 38.487 0.040 0.000 0.980 115 N HN 0.260 nan 8.380 nan 0.000 0.439 116 D N -0.457 120.003 120.400 0.101 0.000 2.354 116 D HA -0.030 4.612 4.640 0.002 0.000 0.209 116 D C -0.085 176.306 176.300 0.153 0.000 1.015 116 D CA 0.037 54.102 54.000 0.108 0.000 0.867 116 D CB 0.110 40.972 40.800 0.103 0.000 0.933 116 D HN 0.106 nan 8.370 nan 0.000 0.520 117 F N 3.185 123.146 119.950 0.018 0.000 2.606 117 F HA 0.094 4.620 4.527 -0.002 0.000 0.347 117 F C 0.881 176.711 175.800 0.049 0.000 1.207 117 F CA -0.601 57.413 58.000 0.024 0.000 1.306 117 F CB -0.287 38.702 39.000 -0.020 0.000 1.657 117 F HN -0.286 nan 8.300 nan 0.000 0.606 118 T N 0.789 115.317 114.554 -0.042 0.000 2.788 118 T HA 0.249 4.600 4.350 0.002 0.000 0.287 118 T C -1.605 173.016 174.700 -0.131 0.000 1.007 118 T CA -1.479 60.593 62.100 -0.048 0.000 1.005 118 T CB 1.131 69.988 68.868 -0.018 0.000 1.012 118 T HN 0.112 nan 8.240 nan 0.000 0.530 119 P HA -0.046 nan 4.420 nan 0.000 0.215 119 P C 1.696 178.935 177.300 -0.102 0.000 1.153 119 P CA 1.673 64.727 63.100 -0.077 0.000 0.853 119 P CB -0.386 31.286 31.700 -0.046 0.000 0.788 120 A N -0.812 121.964 122.820 -0.074 0.000 1.902 120 A HA -0.146 4.176 4.320 0.002 0.000 0.217 120 A C 2.334 179.877 177.584 -0.068 0.000 1.181 120 A CA 1.792 53.793 52.037 -0.059 0.000 0.623 120 A CB -1.604 17.374 19.000 -0.037 0.000 0.818 120 A HN 0.056 nan 8.150 nan 0.000 0.443 121 V N -0.700 119.155 119.914 -0.098 0.000 2.591 121 V HA -0.210 3.911 4.120 0.002 0.000 0.249 121 V C 2.345 178.344 176.094 -0.157 0.000 1.053 121 V CA 1.975 64.215 62.300 -0.100 0.000 1.068 121 V CB -0.939 30.827 31.823 -0.094 0.000 0.689 121 V HN 0.872 nan 8.190 nan 0.000 0.462 122 H N 0.327 119.106 119.070 -0.485 0.000 2.387 122 H HA -0.128 4.427 4.556 -0.001 0.000 0.299 122 H C 2.215 177.443 175.328 -0.168 0.000 1.090 122 H CA 1.299 56.997 56.048 -0.583 0.000 1.332 122 H CB 0.170 29.513 29.762 -0.698 0.000 1.386 122 H HN 0.415 nan 8.280 nan 0.000 0.516 123 A N -0.036 122.769 122.820 -0.025 0.000 1.930 123 A HA -0.110 4.211 4.320 0.002 0.000 0.217 123 A C 2.519 180.129 177.584 0.043 0.000 1.175 123 A CA 1.535 53.552 52.037 -0.034 0.000 0.627 123 A CB -0.534 18.424 19.000 -0.069 0.000 0.815 123 A HN 0.457 nan 8.150 nan 0.000 0.443 124 S N -0.603 115.121 115.700 0.041 0.000 2.406 124 S HA -0.012 4.460 4.470 0.002 0.000 0.228 124 S C 1.698 176.381 174.600 0.139 0.000 1.020 124 S CA 0.834 59.072 58.200 0.064 0.000 0.965 124 S CB -0.203 63.016 63.200 0.031 0.000 0.798 124 S HN 0.350 nan 8.310 nan 0.000 0.488 125 L N 1.921 123.247 121.223 0.173 0.000 2.109 125 L HA 0.009 4.350 4.340 0.002 0.000 0.207 125 L C 1.987 179.034 176.870 0.295 0.000 1.086 125 L CA 1.619 56.636 54.840 0.294 0.000 0.760 125 L CB -0.992 41.259 42.059 0.320 0.000 0.910 125 L HN 0.271 nan 8.230 nan 0.000 0.437 126 D N -1.130 119.415 120.400 0.241 0.000 2.117 126 D HA -0.193 4.448 4.640 0.002 0.000 0.198 126 D C 2.048 178.426 176.300 0.129 0.000 0.982 126 D CA 1.043 55.161 54.000 0.197 0.000 0.828 126 D CB 0.253 41.175 40.800 0.204 0.000 0.967 126 D HN -0.038 nan 8.370 nan 0.000 0.464 127 K N -0.112 120.364 120.400 0.126 0.000 2.097 127 K HA -0.136 4.185 4.320 0.002 0.000 0.206 127 K C 2.057 178.727 176.600 0.118 0.000 1.049 127 K CA 0.635 56.978 56.287 0.093 0.000 0.933 127 K CB -0.774 31.773 32.500 0.080 0.000 0.717 127 K HN 0.321 nan 8.250 nan 0.000 0.442 128 F N 1.608 121.563 119.950 0.008 0.000 2.102 128 F HA -0.118 4.413 4.527 0.007 0.000 0.298 128 F C 1.859 177.644 175.800 -0.026 0.000 1.105 128 F CA 1.240 59.227 58.000 -0.022 0.000 1.239 128 F CB -0.434 38.545 39.000 -0.035 0.000 0.991 128 F HN -0.119 nan 8.300 nan 0.000 0.474 129 L N -0.668 120.402 121.223 -0.255 0.000 2.240 129 L HA -0.104 4.237 4.340 0.002 0.000 0.211 129 L C 2.451 179.190 176.870 -0.218 0.000 1.106 129 L CA 0.907 55.508 54.840 -0.400 0.000 0.793 129 L CB -0.628 41.346 42.059 -0.141 0.000 0.927 129 L HN 0.100 nan 8.230 nan 0.000 0.446 130 S N -0.951 114.686 115.700 -0.105 0.000 2.402 130 S HA -0.126 4.345 4.470 0.002 0.000 0.229 130 S C 2.180 176.713 174.600 -0.112 0.000 1.021 130 S CA 1.222 59.380 58.200 -0.071 0.000 0.974 130 S CB 0.060 63.247 63.200 -0.021 0.000 0.800 130 S HN 0.315 nan 8.310 nan 0.000 0.484 131 S N 0.703 116.330 115.700 -0.122 0.000 2.414 131 S HA 0.029 4.500 4.470 0.002 0.000 0.227 131 S C 1.903 176.399 174.600 -0.173 0.000 1.022 131 S CA 0.482 58.616 58.200 -0.110 0.000 0.958 131 S CB -0.085 63.092 63.200 -0.038 0.000 0.797 131 S HN 0.300 nan 8.310 nan 0.000 0.493 132 V N 1.176 120.921 119.914 -0.281 0.000 2.453 132 V HA -0.092 4.029 4.120 0.002 0.000 0.247 132 V C 2.343 178.273 176.094 -0.274 0.000 1.048 132 V CA 1.626 63.747 62.300 -0.298 0.000 1.049 132 V CB -0.673 30.874 31.823 -0.461 0.000 0.672 132 V HN 0.397 nan 8.190 nan 0.000 0.457 133 S N -0.559 114.982 115.700 -0.265 0.000 2.383 133 S HA -0.182 4.290 4.470 0.002 0.000 0.227 133 S C 2.098 176.431 174.600 -0.445 0.000 1.026 133 S CA 1.850 59.828 58.200 -0.370 0.000 0.981 133 S CB -0.317 62.768 63.200 -0.191 0.000 0.818 133 S HN 0.631 nan 8.310 nan 0.000 0.472 134 T N 1.645 116.036 114.554 -0.271 0.000 2.867 134 T HA -0.012 4.339 4.350 0.002 0.000 0.268 134 T C 1.791 176.356 174.700 -0.225 0.000 1.057 134 T CA 0.824 62.795 62.100 -0.216 0.000 1.136 134 T CB -0.169 68.619 68.868 -0.133 0.000 0.874 134 T HN 0.153 nan 8.240 nan 0.000 0.466 135 V N 1.108 120.887 119.914 -0.224 0.000 2.488 135 V HA 0.063 4.184 4.120 0.002 0.000 0.246 135 V C 2.231 178.173 176.094 -0.254 0.000 1.046 135 V CA 1.094 63.278 62.300 -0.194 0.000 1.053 135 V CB -0.334 31.399 31.823 -0.149 0.000 0.679 135 V HN 0.456 nan 8.190 nan 0.000 0.458 136 L N 0.597 121.606 121.223 -0.358 0.000 2.478 136 L HA -0.013 4.329 4.340 0.002 0.000 0.223 136 L C 1.841 178.396 176.870 -0.526 0.000 1.140 136 L CA 1.605 56.191 54.840 -0.423 0.000 0.842 136 L CB -0.384 41.347 42.059 -0.547 0.000 0.953 136 L HN 0.584 nan 8.230 nan 0.000 0.452 137 T N -5.723 108.512 114.554 -0.531 0.000 3.252 137 T HA 0.051 4.402 4.350 0.002 0.000 0.286 137 T C 1.451 175.958 174.700 -0.322 0.000 1.013 137 T CA 0.295 62.100 62.100 -0.491 0.000 0.914 137 T CB 0.232 68.903 68.868 -0.329 0.000 1.131 137 T HN 0.204 nan 8.240 nan 0.000 0.529 138 S N 1.104 116.636 115.700 -0.281 0.000 2.481 138 S HA 0.064 4.535 4.470 0.002 0.000 0.231 138 S C 1.645 176.144 174.600 -0.169 0.000 0.996 138 S CA 0.231 58.325 58.200 -0.176 0.000 0.942 138 S CB -0.410 62.699 63.200 -0.151 0.000 0.768 138 S HN 0.476 nan 8.310 nan 0.000 0.520 139 K N -0.351 119.876 120.400 -0.287 0.000 2.505 139 K HA 0.189 4.511 4.320 0.002 0.000 0.192 139 K C 0.636 177.167 176.600 -0.114 0.000 1.025 139 K CA 0.163 56.289 56.287 -0.267 0.000 1.086 139 K CB 0.016 32.274 32.500 -0.403 0.000 0.840 139 K HN 0.626 nan 8.250 nan 0.000 0.514 140 Y N -0.173 120.076 120.300 -0.085 0.000 2.333 140 Y HA 0.094 4.646 4.550 0.003 0.000 0.287 140 Y C 1.243 177.111 175.900 -0.052 0.000 1.149 140 Y CA -0.496 57.571 58.100 -0.056 0.000 1.193 140 Y CB 0.387 38.817 38.460 -0.051 0.000 1.175 140 Y HN -0.139 nan 8.280 nan 0.000 0.518 141 R N 0.000 120.567 120.500 0.111 0.000 2.786 141 R HA 0.000 4.341 4.340 0.002 0.000 0.208 141 R CA 0.000 56.124 56.100 0.039 0.000 0.921 141 R CB 0.000 30.307 30.300 0.011 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535