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 1bi0_1_A DATA FIRST_RESID 4 DATA SEQUENCE LVDTTEMYLR TIYELEEEGV TPLRARIAER LEQSGPTVSQ TVARMERDGL DATA SEQUENCE VVVASDRSLQ MTPTGRTLAT AVMRKHRLAE RLLTDIIGLD INKVHDEAXR DATA SEQUENCE WEHVMSDEVE RRLVKVLKDV SRSPFGNPIP GLDELGVXXX XXXXPGTRVI DATA SEQUENCE DAATSMPRKV RIVQINEIFQ VETDQFTQLL DADIRVGSEV EIVDRXXHIT DATA SEQUENCE LSHNGKDVEL LDDLAHTIRI EEL 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.881 176.870 0.018 0.000 1.165 4 L CA 0.000 54.854 54.840 0.023 0.000 0.813 4 L CB 0.000 42.063 42.059 0.007 0.000 0.961 5 V N 2.555 122.442 119.914 -0.045 0.000 2.070 5 V HA 0.125 4.243 4.120 -0.003 0.000 0.239 5 V C 0.712 176.619 176.094 -0.311 0.000 1.472 5 V CA -0.324 61.816 62.300 -0.266 0.000 1.453 5 V CB -0.986 30.730 31.823 -0.177 0.000 1.503 5 V HN 0.859 nan 8.190 nan 0.000 0.501 6 D N 2.297 122.547 120.400 -0.249 0.000 2.382 6 D HA 0.086 4.724 4.640 -0.003 0.000 0.245 6 D C 1.337 177.555 176.300 -0.138 0.000 1.120 6 D CA 0.193 54.115 54.000 -0.131 0.000 0.890 6 D CB 1.945 42.728 40.800 -0.029 0.000 1.201 6 D HN 0.319 nan 8.370 nan 0.000 0.433 7 T N 1.427 115.942 114.554 -0.065 0.000 2.821 7 T HA -0.107 4.241 4.350 -0.003 0.000 0.267 7 T C 1.899 176.649 174.700 0.083 0.000 1.046 7 T CA 1.153 63.262 62.100 0.014 0.000 1.139 7 T CB 0.018 68.861 68.868 -0.042 0.000 0.871 7 T HN 0.404 nan 8.240 nan 0.000 0.454 8 T N 1.902 116.453 114.554 -0.005 0.000 2.788 8 T HA -0.082 4.266 4.350 -0.003 0.000 0.268 8 T C 1.902 176.675 174.700 0.122 0.000 1.044 8 T CA 1.110 63.222 62.100 0.019 0.000 1.139 8 T CB -0.210 68.645 68.868 -0.021 0.000 0.867 8 T HN 0.521 nan 8.240 nan 0.000 0.454 9 E N 0.350 120.625 120.200 0.124 0.000 2.150 9 E HA -0.020 4.328 4.350 -0.003 0.000 0.193 9 E C 2.101 178.853 176.600 0.253 0.000 0.985 9 E CA 0.679 57.194 56.400 0.190 0.000 0.814 9 E CB -0.146 29.717 29.700 0.272 0.000 0.752 9 E HN 0.441 nan 8.360 nan 0.000 0.466 10 M N -0.385 119.378 119.600 0.271 0.000 2.200 10 M HA -0.156 4.323 4.480 -0.003 0.000 0.265 10 M C 1.510 177.922 176.300 0.186 0.000 1.066 10 M CA 1.383 56.829 55.300 0.243 0.000 1.127 10 M CB 0.085 32.804 32.600 0.200 0.000 1.379 10 M HN 0.087 nan 8.290 nan 0.000 0.420 11 Y N 0.491 120.822 120.300 0.052 0.000 2.200 11 Y HA -0.146 4.404 4.550 -0.001 0.000 0.290 11 Y C 2.047 177.979 175.900 0.053 0.000 1.137 11 Y CA 1.421 59.547 58.100 0.043 0.000 1.163 11 Y CB -0.637 37.841 38.460 0.030 0.000 0.988 11 Y HN 0.187 nan 8.280 nan 0.000 0.518 12 L N -0.189 121.165 121.223 0.219 0.000 1.994 12 L HA -0.249 4.089 4.340 -0.003 0.000 0.208 12 L C 2.529 179.479 176.870 0.133 0.000 1.071 12 L CA 1.944 56.877 54.840 0.154 0.000 0.745 12 L CB -0.510 41.625 42.059 0.127 0.000 0.892 12 L HN 0.205 nan 8.230 nan 0.000 0.431 13 R N -0.612 119.946 120.500 0.096 0.000 2.152 13 R HA -0.101 4.237 4.340 -0.003 0.000 0.232 13 R C 1.816 178.161 176.300 0.075 0.000 1.117 13 R CA 1.728 57.857 56.100 0.049 0.000 0.981 13 R CB -1.470 28.808 30.300 -0.037 0.000 0.870 13 R HN 0.109 nan 8.270 nan 0.000 0.451 14 T N 1.104 115.687 114.554 0.048 0.000 2.821 14 T HA 0.078 4.426 4.350 -0.003 0.000 0.267 14 T C 1.808 176.531 174.700 0.038 0.000 1.046 14 T CA 1.427 63.533 62.100 0.010 0.000 1.139 14 T CB -0.175 68.649 68.868 -0.073 0.000 0.871 14 T HN 0.149 nan 8.240 nan 0.000 0.454 15 I N -0.123 120.487 120.570 0.067 0.000 2.179 15 I HA -0.164 4.004 4.170 -0.003 0.000 0.242 15 I C 2.265 178.431 176.117 0.081 0.000 1.088 15 I CA 1.417 62.755 61.300 0.065 0.000 1.357 15 I CB -0.395 37.653 38.000 0.081 0.000 1.051 15 I HN 0.183 nan 8.210 nan 0.000 0.409 16 Y N 1.722 122.025 120.300 0.004 0.000 2.128 16 Y HA -0.337 4.211 4.550 -0.003 0.000 0.284 16 Y C 2.629 178.525 175.900 -0.006 0.000 1.154 16 Y CA 2.223 60.325 58.100 0.003 0.000 1.149 16 Y CB -0.310 38.153 38.460 0.005 0.000 0.976 16 Y HN 0.180 nan 8.280 nan 0.000 0.505 17 E N -0.048 120.298 120.200 0.243 0.000 2.038 17 E HA -0.253 4.095 4.350 -0.003 0.000 0.195 17 E C 2.220 178.840 176.600 0.035 0.000 1.000 17 E CA 1.912 58.395 56.400 0.137 0.000 0.803 17 E CB -0.444 29.301 29.700 0.076 0.000 0.750 17 E HN 0.571 nan 8.360 nan 0.000 0.448 18 L N 0.677 121.906 121.223 0.011 0.000 2.012 18 L HA -0.221 4.118 4.340 -0.003 0.000 0.210 18 L C 2.605 179.452 176.870 -0.039 0.000 1.073 18 L CA 1.556 56.386 54.840 -0.016 0.000 0.748 18 L CB -0.468 41.581 42.059 -0.016 0.000 0.891 18 L HN 0.239 nan 8.230 nan 0.000 0.431 19 E N -0.195 119.965 120.200 -0.066 0.000 2.097 19 E HA -0.309 4.039 4.350 -0.003 0.000 0.196 19 E C 2.109 178.637 176.600 -0.119 0.000 1.000 19 E CA 1.544 57.879 56.400 -0.108 0.000 0.804 19 E CB -0.077 29.512 29.700 -0.185 0.000 0.740 19 E HN 0.461 nan 8.360 nan 0.000 0.454 20 E N 0.582 120.702 120.200 -0.133 0.000 2.153 20 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 20 E C 1.391 177.967 176.600 -0.040 0.000 0.988 20 E CA 0.924 57.270 56.400 -0.091 0.000 0.811 20 E CB 0.141 29.824 29.700 -0.028 0.000 0.746 20 E HN 0.264 nan 8.360 nan 0.000 0.466 21 E N -1.151 119.031 120.200 -0.030 0.000 2.502 21 E HA 0.037 4.385 4.350 -0.003 0.000 0.194 21 E C 0.842 177.426 176.600 -0.026 0.000 1.062 21 E CA 0.333 56.720 56.400 -0.021 0.000 0.867 21 E CB 0.414 30.102 29.700 -0.020 0.000 0.888 21 E HN 0.411 nan 8.360 nan 0.000 0.510 22 G N 1.057 109.836 108.800 -0.036 0.000 2.137 22 G HA2 -0.258 3.700 3.960 -0.003 0.000 0.237 22 G HA3 -0.258 3.700 3.960 -0.003 0.000 0.237 22 G C 0.163 175.045 174.900 -0.029 0.000 1.002 22 G CA 0.121 45.201 45.100 -0.033 0.000 0.702 22 G HN 0.154 nan 8.290 nan 0.000 0.515 23 V N 0.935 120.831 119.914 -0.030 0.000 2.539 23 V HA 0.570 4.688 4.120 -0.003 0.000 0.292 23 V C 1.032 177.111 176.094 -0.025 0.000 1.045 23 V CA -0.108 62.177 62.300 -0.025 0.000 0.945 23 V CB 1.697 33.506 31.823 -0.023 0.000 0.993 23 V HN 0.315 nan 8.190 nan 0.000 0.464 24 T N 6.848 121.391 114.554 -0.019 0.000 2.834 24 T HA 0.200 4.549 4.350 -0.003 0.000 0.298 24 T C -2.369 172.323 174.700 -0.013 0.000 0.966 24 T CA -0.575 61.516 62.100 -0.016 0.000 1.141 24 T CB 0.783 69.644 68.868 -0.011 0.000 0.905 24 T HN 0.492 nan 8.240 nan 0.000 0.535 25 P HA 0.249 nan 4.420 nan 0.000 0.237 25 P C -0.499 176.803 177.300 0.004 0.000 1.788 25 P CA -0.153 62.945 63.100 -0.003 0.000 1.061 25 P CB -0.264 31.437 31.700 0.003 0.000 1.967 26 L N 1.567 122.790 121.223 0.000 0.000 2.418 26 L HA 0.315 4.653 4.340 -0.003 0.000 0.265 26 L C 2.056 178.930 176.870 0.008 0.000 1.143 26 L CA -0.646 54.197 54.840 0.005 0.000 0.809 26 L CB 0.797 42.857 42.059 0.001 0.000 1.124 26 L HN 0.154 nan 8.230 nan 0.000 0.456 27 R N 1.647 122.157 120.500 0.018 0.000 2.103 27 R HA -0.212 4.126 4.340 -0.003 0.000 0.242 27 R C 2.021 178.328 176.300 0.012 0.000 1.142 27 R CA 1.655 57.771 56.100 0.027 0.000 0.960 27 R CB -0.444 29.879 30.300 0.039 0.000 0.858 27 R HN 0.860 nan 8.270 nan 0.000 0.439 28 A N 0.981 123.804 122.820 0.006 0.000 1.930 28 A HA -0.105 4.214 4.320 -0.003 0.000 0.217 28 A C 2.002 179.578 177.584 -0.013 0.000 1.175 28 A CA 0.976 53.012 52.037 -0.001 0.000 0.627 28 A CB -0.192 18.808 19.000 0.000 0.000 0.815 28 A HN 0.080 nan 8.150 nan 0.000 0.443 29 R N -0.271 120.219 120.500 -0.015 0.000 2.115 29 R HA 0.029 4.367 4.340 -0.003 0.000 0.230 29 R C 1.904 178.181 176.300 -0.039 0.000 1.111 29 R CA 1.163 57.249 56.100 -0.023 0.000 0.976 29 R CB -0.792 29.496 30.300 -0.020 0.000 0.870 29 R HN 0.657 nan 8.270 nan 0.000 0.445 30 I N 0.473 121.016 120.570 -0.044 0.000 2.252 30 I HA -0.210 3.958 4.170 -0.003 0.000 0.245 30 I C 2.487 178.533 176.117 -0.118 0.000 1.102 30 I CA 1.203 62.450 61.300 -0.088 0.000 1.385 30 I CB -0.412 37.539 38.000 -0.082 0.000 1.064 30 I HN 0.057 nan 8.210 nan 0.000 0.414 31 A N 0.378 123.157 122.820 -0.069 0.000 1.877 31 A HA -0.274 4.045 4.320 -0.003 0.000 0.216 31 A C 2.290 179.843 177.584 -0.052 0.000 1.186 31 A CA 2.003 54.007 52.037 -0.054 0.000 0.620 31 A CB -0.675 18.319 19.000 -0.010 0.000 0.822 31 A HN 0.469 nan 8.150 nan 0.000 0.443 32 E N -0.637 119.540 120.200 -0.040 0.000 2.023 32 E HA -0.288 4.061 4.350 -0.003 0.000 0.196 32 E C 2.276 178.851 176.600 -0.043 0.000 1.003 32 E CA 1.613 57.993 56.400 -0.033 0.000 0.809 32 E CB -0.125 29.559 29.700 -0.026 0.000 0.755 32 E HN 0.425 nan 8.360 nan 0.000 0.449 33 R N 0.497 120.964 120.500 -0.054 0.000 2.091 33 R HA -0.093 4.245 4.340 -0.003 0.000 0.238 33 R C 1.988 178.248 176.300 -0.066 0.000 1.136 33 R CA 1.480 57.546 56.100 -0.056 0.000 0.959 33 R CB -0.384 29.879 30.300 -0.061 0.000 0.856 33 R HN 0.288 nan 8.270 nan 0.000 0.437 34 L N 0.422 121.582 121.223 -0.105 0.000 2.592 34 L HA 0.184 4.522 4.340 -0.003 0.000 0.227 34 L C -0.240 176.592 176.870 -0.063 0.000 1.127 34 L CA 0.115 54.886 54.840 -0.115 0.000 0.884 34 L CB -0.237 41.669 42.059 -0.256 0.000 1.065 34 L HN 0.217 nan 8.230 nan 0.000 0.457 35 E N 0.789 120.962 120.200 -0.045 0.000 2.269 35 E HA -0.215 4.133 4.350 -0.003 0.000 0.223 35 E C -0.353 176.243 176.600 -0.008 0.000 1.244 35 E CA 0.386 56.774 56.400 -0.020 0.000 0.713 35 E CB -1.055 28.639 29.700 -0.010 0.000 1.178 35 E HN 0.454 nan 8.360 nan 0.000 0.370 36 Q N -0.055 119.738 119.800 -0.011 0.000 2.365 36 Q HA 0.447 4.785 4.340 -0.003 0.000 0.269 36 Q C 0.190 176.204 176.000 0.024 0.000 1.061 36 Q CA -0.512 55.304 55.803 0.021 0.000 0.816 36 Q CB 2.066 30.832 28.738 0.047 0.000 1.325 36 Q HN 0.279 nan 8.270 nan 0.000 0.446 37 S N 0.039 115.760 115.700 0.034 0.000 2.580 37 S HA 0.165 4.633 4.470 -0.003 0.000 0.266 37 S C 1.276 175.898 174.600 0.038 0.000 1.354 37 S CA 0.042 58.259 58.200 0.028 0.000 1.008 37 S CB 0.745 63.961 63.200 0.026 0.000 0.898 37 S HN 0.804 nan 8.310 nan 0.000 0.555 38 G N 1.378 110.195 108.800 0.029 0.000 2.459 38 G HA2 -0.105 3.853 3.960 -0.003 0.000 0.217 38 G HA3 -0.105 3.853 3.960 -0.003 0.000 0.217 38 G C -0.977 173.948 174.900 0.042 0.000 1.183 38 G CA 0.798 45.918 45.100 0.033 0.000 0.776 38 G HN 0.669 nan 8.290 nan 0.000 0.552 39 P HA -0.055 nan 4.420 nan 0.000 0.217 39 P C 1.995 179.319 177.300 0.039 0.000 1.148 39 P CA 1.676 64.794 63.100 0.030 0.000 0.828 39 P CB -0.142 31.571 31.700 0.022 0.000 0.783 40 T N -0.718 113.868 114.554 0.054 0.000 2.812 40 T HA -0.109 4.240 4.350 -0.003 0.000 0.264 40 T C 1.800 176.566 174.700 0.111 0.000 1.042 40 T CA 1.603 63.745 62.100 0.071 0.000 1.140 40 T CB -1.044 67.876 68.868 0.088 0.000 0.870 40 T HN 0.025 nan 8.240 nan 0.000 0.445 41 V N 0.775 120.785 119.914 0.160 0.000 2.343 41 V HA -0.142 3.977 4.120 -0.003 0.000 0.247 41 V C 2.318 178.497 176.094 0.142 0.000 1.051 41 V CA 2.058 64.514 62.300 0.260 0.000 1.036 41 V CB -1.252 30.708 31.823 0.229 0.000 0.654 41 V HN 0.353 nan 8.190 nan 0.000 0.451 42 S N 0.049 115.796 115.700 0.079 0.000 2.370 42 S HA -0.287 4.181 4.470 -0.003 0.000 0.226 42 S C 1.949 176.558 174.600 0.015 0.000 1.033 42 S CA 2.028 60.254 58.200 0.043 0.000 1.011 42 S CB -0.563 62.655 63.200 0.030 0.000 0.852 42 S HN 0.830 nan 8.310 nan 0.000 0.457 43 Q N 0.877 120.681 119.800 0.007 0.000 2.014 43 Q HA -0.189 4.149 4.340 -0.003 0.000 0.207 43 Q C 1.980 177.940 176.000 -0.066 0.000 0.993 43 Q CA 2.120 57.910 55.803 -0.022 0.000 0.850 43 Q CB -0.571 28.157 28.738 -0.016 0.000 0.916 43 Q HN 0.502 nan 8.270 nan 0.000 0.417 44 T N 0.697 115.180 114.554 -0.119 0.000 2.746 44 T HA -0.102 4.246 4.350 -0.003 0.000 0.267 44 T C 1.938 176.501 174.700 -0.227 0.000 1.039 44 T CA 1.408 63.334 62.100 -0.290 0.000 1.142 44 T CB -0.226 68.221 68.868 -0.702 0.000 0.866 44 T HN 0.135 nan 8.240 nan 0.000 0.444 45 V N 1.636 121.493 119.914 -0.095 0.000 2.427 45 V HA -0.131 3.987 4.120 -0.003 0.000 0.248 45 V C 2.875 178.954 176.094 -0.026 0.000 1.051 45 V CA 1.515 63.803 62.300 -0.021 0.000 1.048 45 V CB -1.176 30.680 31.823 0.055 0.000 0.666 45 V HN 0.522 nan 8.190 nan 0.000 0.456 46 A N 0.070 122.874 122.820 -0.027 0.000 1.940 46 A HA -0.272 4.046 4.320 -0.003 0.000 0.219 46 A C 2.402 179.967 177.584 -0.032 0.000 1.176 46 A CA 2.182 54.206 52.037 -0.021 0.000 0.631 46 A CB -0.537 18.453 19.000 -0.018 0.000 0.814 46 A HN 0.509 nan 8.150 nan 0.000 0.446 47 R N -1.063 119.405 120.500 -0.054 0.000 2.061 47 R HA -0.064 4.274 4.340 -0.003 0.000 0.230 47 R C 2.225 178.493 176.300 -0.052 0.000 1.140 47 R CA 1.847 57.911 56.100 -0.059 0.000 0.940 47 R CB -0.353 29.894 30.300 -0.088 0.000 0.839 47 R HN 0.492 nan 8.270 nan 0.000 0.429 48 M N 0.584 120.145 119.600 -0.065 0.000 2.195 48 M HA -0.204 4.274 4.480 -0.003 0.000 0.260 48 M C 1.973 178.263 176.300 -0.016 0.000 1.066 48 M CA 1.775 57.050 55.300 -0.041 0.000 1.089 48 M CB -0.085 32.494 32.600 -0.036 0.000 1.377 48 M HN 0.276 nan 8.290 nan 0.000 0.411 49 E N -0.342 119.850 120.200 -0.013 0.000 2.077 49 E HA -0.195 4.153 4.350 -0.003 0.000 0.193 49 E C 2.059 178.656 176.600 -0.006 0.000 0.989 49 E CA 1.080 57.478 56.400 -0.003 0.000 0.800 49 E CB -0.022 29.677 29.700 -0.001 0.000 0.746 49 E HN 0.495 nan 8.360 nan 0.000 0.452 50 R N 0.605 121.098 120.500 -0.012 0.000 2.120 50 R HA -0.124 4.214 4.340 -0.003 0.000 0.234 50 R C 1.409 177.704 176.300 -0.010 0.000 1.123 50 R CA 1.365 57.459 56.100 -0.011 0.000 0.975 50 R CB -0.094 30.197 30.300 -0.015 0.000 0.866 50 R HN 0.119 nan 8.270 nan 0.000 0.446 51 D N -0.712 119.681 120.400 -0.012 0.000 2.363 51 D HA 0.046 4.685 4.640 -0.003 0.000 0.220 51 D C 0.744 177.043 176.300 -0.002 0.000 0.994 51 D CA 0.918 54.913 54.000 -0.009 0.000 0.890 51 D CB 0.278 41.070 40.800 -0.013 0.000 0.906 51 D HN 0.392 nan 8.370 nan 0.000 0.530 52 G N 0.470 109.271 108.800 0.001 0.000 2.246 52 G HA2 -0.282 3.676 3.960 -0.003 0.000 0.273 52 G HA3 -0.282 3.676 3.960 -0.003 0.000 0.273 52 G C 0.679 175.586 174.900 0.012 0.000 1.055 52 G CA 0.282 45.385 45.100 0.006 0.000 0.851 52 G HN 0.405 nan 8.290 nan 0.000 0.500 53 L N -1.770 119.462 121.223 0.014 0.000 2.609 53 L HA 0.564 4.903 4.340 -0.003 0.000 0.230 53 L C 0.862 177.751 176.870 0.033 0.000 1.087 53 L CA 0.106 54.961 54.840 0.024 0.000 0.874 53 L CB 0.894 42.968 42.059 0.025 0.000 1.114 53 L HN 0.252 nan 8.230 nan 0.000 0.488 54 V N -0.404 119.526 119.914 0.027 0.000 3.077 54 V HA 0.487 4.606 4.120 -0.003 0.000 0.299 54 V C -1.540 174.569 176.094 0.024 0.000 1.276 54 V CA -0.613 61.706 62.300 0.033 0.000 0.993 54 V CB 3.253 35.103 31.823 0.046 0.000 1.076 54 V HN -0.298 nan 8.190 nan 0.000 0.434 55 V N 5.174 125.102 119.914 0.023 0.000 2.769 55 V HA 0.616 4.734 4.120 -0.003 0.000 0.312 55 V C -0.631 175.475 176.094 0.019 0.000 1.061 55 V CA -0.451 61.860 62.300 0.018 0.000 0.931 55 V CB 2.486 34.318 31.823 0.014 0.000 1.010 55 V HN 0.693 nan 8.190 nan 0.000 0.433 56 V N 5.279 125.204 119.914 0.017 0.000 2.333 56 V HA 0.615 4.734 4.120 -0.003 0.000 0.274 56 V C 0.696 176.797 176.094 0.013 0.000 1.028 56 V CA -0.391 61.919 62.300 0.018 0.000 0.851 56 V CB 0.971 32.805 31.823 0.018 0.000 1.000 56 V HN 1.020 nan 8.190 nan 0.000 0.456 57 A N 4.364 127.191 122.820 0.012 0.000 2.366 57 A HA 0.363 4.681 4.320 -0.003 0.000 0.250 57 A C 1.668 179.256 177.584 0.007 0.000 1.099 57 A CA 0.422 52.464 52.037 0.008 0.000 0.794 57 A CB 0.049 19.053 19.000 0.006 0.000 1.056 57 A HN 0.852 nan 8.150 nan 0.000 0.499 58 S N 0.804 116.507 115.700 0.005 0.000 2.359 58 S HA -0.189 4.279 4.470 -0.003 0.000 0.223 58 S C 1.329 175.931 174.600 0.004 0.000 1.039 58 S CA 1.703 59.905 58.200 0.004 0.000 1.042 58 S CB -0.499 62.703 63.200 0.003 0.000 0.915 58 S HN 0.902 nan 8.310 nan 0.000 0.439 59 D N 0.689 121.091 120.400 0.003 0.000 2.352 59 D HA 0.096 4.734 4.640 -0.003 0.000 0.232 59 D C 1.150 177.453 176.300 0.004 0.000 1.055 59 D CA 0.864 54.865 54.000 0.003 0.000 0.891 59 D CB -0.503 40.298 40.800 0.001 0.000 0.897 59 D HN 0.471 nan 8.370 nan 0.000 0.529 60 R N -0.165 120.338 120.500 0.006 0.000 3.653 60 R HA -0.208 4.130 4.340 -0.003 0.000 0.485 60 R C 0.991 177.298 176.300 0.012 0.000 0.840 60 R CA 1.231 57.336 56.100 0.009 0.000 1.409 60 R CB -3.291 27.014 30.300 0.009 0.000 2.089 60 R HN 0.763 nan 8.270 nan 0.000 0.482 61 S N 0.376 116.081 115.700 0.009 0.000 2.585 61 S HA 0.678 5.146 4.470 -0.003 0.000 0.273 61 S C 0.600 175.209 174.600 0.015 0.000 1.339 61 S CA -0.223 57.983 58.200 0.010 0.000 1.028 61 S CB 1.005 64.207 63.200 0.004 0.000 0.906 61 S HN 0.850 nan 8.310 nan 0.000 0.528 62 L N 1.907 123.142 121.223 0.021 0.000 2.292 62 L HA 0.404 4.742 4.340 -0.003 0.000 0.284 62 L C 0.303 177.188 176.870 0.024 0.000 1.065 62 L CA -0.374 54.484 54.840 0.029 0.000 0.806 62 L CB 0.740 42.827 42.059 0.047 0.000 1.175 62 L HN 0.706 nan 8.230 nan 0.000 0.431 63 Q N 3.991 123.806 119.800 0.024 0.000 2.327 63 Q HA 0.478 4.816 4.340 -0.003 0.000 0.270 63 Q C -0.892 175.125 176.000 0.028 0.000 1.022 63 Q CA -0.471 55.344 55.803 0.019 0.000 0.773 63 Q CB 2.673 31.418 28.738 0.013 0.000 1.251 63 Q HN 0.586 nan 8.270 nan 0.000 0.457 64 M N 2.297 121.918 119.600 0.034 0.000 2.219 64 M HA 0.096 4.574 4.480 -0.003 0.000 0.353 64 M C 0.693 177.015 176.300 0.037 0.000 1.304 64 M CA 0.072 55.399 55.300 0.046 0.000 1.115 64 M CB 0.511 33.150 32.600 0.065 0.000 1.664 64 M HN 0.638 nan 8.290 nan 0.000 0.459 65 T N 0.613 115.188 114.554 0.035 0.000 2.766 65 T HA 0.218 4.567 4.350 -0.003 0.000 0.295 65 T C -2.041 172.679 174.700 0.033 0.000 1.024 65 T CA -1.480 60.637 62.100 0.028 0.000 1.018 65 T CB 0.394 69.276 68.868 0.023 0.000 1.002 65 T HN 0.389 nan 8.240 nan 0.000 0.532 66 P HA -0.074 nan 4.420 nan 0.000 0.216 66 P C 1.692 179.013 177.300 0.035 0.000 1.153 66 P CA 1.281 64.400 63.100 0.031 0.000 0.858 66 P CB -0.264 31.450 31.700 0.024 0.000 0.789 67 T N -1.423 113.148 114.554 0.029 0.000 2.821 67 T HA -0.082 4.266 4.350 -0.003 0.000 0.267 67 T C 1.964 176.686 174.700 0.037 0.000 1.046 67 T CA 1.732 63.849 62.100 0.029 0.000 1.139 67 T CB -1.177 67.704 68.868 0.021 0.000 0.871 67 T HN 0.191 nan 8.240 nan 0.000 0.454 68 G N 1.027 109.852 108.800 0.042 0.000 2.408 68 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.217 68 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.217 68 G C 1.565 176.509 174.900 0.074 0.000 1.150 68 G CA 0.583 45.715 45.100 0.054 0.000 0.776 68 G HN 0.407 nan 8.290 nan 0.000 0.542 69 R N -0.166 120.381 120.500 0.078 0.000 2.081 69 R HA -0.066 4.272 4.340 -0.003 0.000 0.235 69 R C 2.606 178.971 176.300 0.110 0.000 1.131 69 R CA 1.881 58.049 56.100 0.113 0.000 0.960 69 R CB -0.537 29.821 30.300 0.096 0.000 0.856 69 R HN 0.287 nan 8.270 nan 0.000 0.436 70 T N 1.578 116.176 114.554 0.072 0.000 2.684 70 T HA -0.168 4.180 4.350 -0.003 0.000 0.267 70 T C 1.590 176.313 174.700 0.038 0.000 1.036 70 T CA 1.424 63.556 62.100 0.054 0.000 1.148 70 T CB -0.233 68.659 68.868 0.039 0.000 0.863 70 T HN 0.175 nan 8.240 nan 0.000 0.436 71 L N 1.309 122.556 121.223 0.040 0.000 2.093 71 L HA 0.213 4.551 4.340 -0.003 0.000 0.208 71 L C 2.546 179.428 176.870 0.020 0.000 1.085 71 L CA 1.715 56.574 54.840 0.031 0.000 0.755 71 L CB -1.086 40.996 42.059 0.039 0.000 0.904 71 L HN 0.198 nan 8.230 nan 0.000 0.435 72 A N -1.314 121.530 122.820 0.039 0.000 1.902 72 A HA -0.194 4.124 4.320 -0.003 0.000 0.217 72 A C 2.239 179.728 177.584 -0.158 0.000 1.181 72 A CA 2.278 54.321 52.037 0.011 0.000 0.623 72 A CB -1.209 17.874 19.000 0.139 0.000 0.818 72 A HN 0.513 nan 8.150 nan 0.000 0.443 73 T N 0.281 114.769 114.554 -0.110 0.000 2.821 73 T HA 0.023 4.371 4.350 -0.003 0.000 0.267 73 T C 2.209 176.815 174.700 -0.156 0.000 1.046 73 T CA 1.418 63.392 62.100 -0.210 0.000 1.139 73 T CB -0.421 68.450 68.868 0.004 0.000 0.871 73 T HN 0.595 nan 8.240 nan 0.000 0.454 74 A N 1.222 123.999 122.820 -0.071 0.000 1.877 74 A HA -0.061 4.257 4.320 -0.003 0.000 0.216 74 A C 2.590 180.139 177.584 -0.059 0.000 1.186 74 A CA 1.475 53.486 52.037 -0.043 0.000 0.620 74 A CB -1.087 17.906 19.000 -0.011 0.000 0.822 74 A HN 0.351 nan 8.150 nan 0.000 0.443 75 V N 0.084 119.955 119.914 -0.072 0.000 2.332 75 V HA -0.308 3.810 4.120 -0.003 0.000 0.248 75 V C 2.670 178.703 176.094 -0.102 0.000 1.055 75 V CA 2.054 64.307 62.300 -0.078 0.000 1.038 75 V CB -0.738 31.048 31.823 -0.062 0.000 0.651 75 V HN 0.510 nan 8.190 nan 0.000 0.450 76 M N -0.636 118.844 119.600 -0.199 0.000 2.229 76 M HA -0.114 4.364 4.480 -0.003 0.000 0.264 76 M C 2.278 178.539 176.300 -0.065 0.000 1.063 76 M CA 1.525 56.702 55.300 -0.205 0.000 1.114 76 M CB -1.221 31.070 32.600 -0.514 0.000 1.387 76 M HN 0.313 nan 8.290 nan 0.000 0.420 77 R N 0.913 121.364 120.500 -0.082 0.000 2.070 77 R HA -0.153 4.186 4.340 -0.003 0.000 0.233 77 R C 2.170 178.476 176.300 0.010 0.000 1.137 77 R CA 1.649 57.734 56.100 -0.024 0.000 0.945 77 R CB 0.012 30.295 30.300 -0.028 0.000 0.845 77 R HN 0.282 nan 8.270 nan 0.000 0.430 78 K N -1.021 119.384 120.400 0.009 0.000 2.032 78 K HA -0.248 4.070 4.320 -0.003 0.000 0.209 78 K C 2.131 178.759 176.600 0.048 0.000 1.048 78 K CA 1.987 58.290 56.287 0.027 0.000 0.927 78 K CB -0.434 32.076 32.500 0.017 0.000 0.712 78 K HN 0.358 nan 8.250 nan 0.000 0.441 79 H N 0.967 120.009 119.070 -0.048 0.000 2.319 79 H HA -0.072 4.482 4.556 -0.003 0.000 0.297 79 H C 1.862 177.182 175.328 -0.014 0.000 1.097 79 H CA 1.893 57.913 56.048 -0.046 0.000 1.285 79 H CB 0.225 29.946 29.762 -0.069 0.000 1.368 79 H HN 0.063 nan 8.280 nan 0.000 0.495 80 R N -0.696 119.852 120.500 0.080 0.000 2.153 80 R HA -0.028 4.311 4.340 -0.003 0.000 0.218 80 R C 1.905 178.184 176.300 -0.035 0.000 1.072 80 R CA 0.643 56.761 56.100 0.030 0.000 0.990 80 R CB 0.078 30.437 30.300 0.097 0.000 0.889 80 R HN 0.252 nan 8.270 nan 0.000 0.452 81 L N 0.562 121.775 121.223 -0.017 0.000 2.109 81 L HA 0.008 4.346 4.340 -0.003 0.000 0.207 81 L C 2.344 179.199 176.870 -0.026 0.000 1.086 81 L CA 1.595 56.426 54.840 -0.014 0.000 0.760 81 L CB -1.137 40.928 42.059 0.010 0.000 0.910 81 L HN 0.121 nan 8.230 nan 0.000 0.437 82 A N -0.747 122.053 122.820 -0.033 0.000 1.902 82 A HA -0.210 4.109 4.320 -0.003 0.000 0.217 82 A C 2.197 179.669 177.584 -0.187 0.000 1.181 82 A CA 1.576 53.588 52.037 -0.041 0.000 0.623 82 A CB -0.410 18.582 19.000 -0.014 0.000 0.818 82 A HN 0.496 nan 8.150 nan 0.000 0.443 83 E N -0.662 119.399 120.200 -0.230 0.000 2.077 83 E HA -0.164 4.185 4.350 -0.003 0.000 0.193 83 E C 2.349 178.831 176.600 -0.197 0.000 0.989 83 E CA 0.796 57.054 56.400 -0.236 0.000 0.800 83 E CB -0.152 29.425 29.700 -0.205 0.000 0.746 83 E HN 0.384 nan 8.360 nan 0.000 0.452 84 R N 0.558 120.969 120.500 -0.147 0.000 2.073 84 R HA -0.144 4.195 4.340 -0.003 0.000 0.234 84 R C 2.517 178.760 176.300 -0.095 0.000 1.134 84 R CA 0.755 56.784 56.100 -0.118 0.000 0.952 84 R CB -0.787 29.466 30.300 -0.078 0.000 0.850 84 R HN 0.188 nan 8.270 nan 0.000 0.433 85 L N 1.392 122.572 121.223 -0.072 0.000 1.989 85 L HA -0.164 4.174 4.340 -0.003 0.000 0.211 85 L C 2.223 179.049 176.870 -0.075 0.000 1.071 85 L CA 1.651 56.469 54.840 -0.037 0.000 0.749 85 L CB -0.735 41.342 42.059 0.030 0.000 0.890 85 L HN 0.089 nan 8.230 nan 0.000 0.431 86 L N -0.874 120.255 121.223 -0.157 0.000 2.013 86 L HA -0.257 4.082 4.340 -0.003 0.000 0.212 86 L C 2.484 179.273 176.870 -0.135 0.000 1.073 86 L CA 2.200 56.919 54.840 -0.203 0.000 0.753 86 L CB -1.152 40.704 42.059 -0.337 0.000 0.890 86 L HN 0.562 nan 8.230 nan 0.000 0.432 87 T N -4.259 110.215 114.554 -0.135 0.000 2.814 87 T HA -0.078 4.270 4.350 -0.003 0.000 0.254 87 T C 1.502 176.154 174.700 -0.081 0.000 1.037 87 T CA 0.849 62.883 62.100 -0.110 0.000 1.143 87 T CB -0.405 68.376 68.868 -0.146 0.000 0.866 87 T HN 0.138 nan 8.240 nan 0.000 0.431 88 D N 1.414 121.766 120.400 -0.080 0.000 2.097 88 D HA 0.036 4.674 4.640 -0.003 0.000 0.195 88 D C 2.016 178.295 176.300 -0.036 0.000 0.989 88 D CA 1.050 55.017 54.000 -0.056 0.000 0.827 88 D CB -0.158 40.611 40.800 -0.052 0.000 0.966 88 D HN 0.463 nan 8.370 nan 0.000 0.456 89 I N -0.550 120.002 120.570 -0.030 0.000 3.194 89 I HA 0.050 4.218 4.170 -0.003 0.000 0.271 89 I C 2.114 178.227 176.117 -0.006 0.000 1.150 89 I CA 0.119 61.412 61.300 -0.012 0.000 1.440 89 I CB 0.312 38.313 38.000 0.003 0.000 1.276 89 I HN -0.160 nan 8.210 nan 0.000 0.457 90 I N 0.865 121.429 120.570 -0.010 0.000 2.500 90 I HA -0.023 4.145 4.170 -0.003 0.000 0.252 90 I C 1.592 177.700 176.117 -0.015 0.000 1.142 90 I CA 1.058 62.357 61.300 -0.002 0.000 1.451 90 I CB -0.481 37.521 38.000 0.004 0.000 1.093 90 I HN 0.474 nan 8.210 nan 0.000 0.430 91 G N 1.930 110.710 108.800 -0.033 0.000 2.176 91 G HA2 -0.274 3.684 3.960 -0.003 0.000 0.252 91 G HA3 -0.274 3.684 3.960 -0.003 0.000 0.252 91 G C 0.121 175.002 174.900 -0.030 0.000 1.024 91 G CA 0.046 45.128 45.100 -0.030 0.000 0.755 91 G HN 0.255 nan 8.290 nan 0.000 0.507 92 L N 0.837 122.032 121.223 -0.047 0.000 2.483 92 L HA 0.491 4.829 4.340 -0.003 0.000 0.276 92 L C 0.753 177.605 176.870 -0.029 0.000 1.213 92 L CA -0.210 54.603 54.840 -0.045 0.000 0.843 92 L CB 0.584 42.591 42.059 -0.088 0.000 1.107 92 L HN 0.316 nan 8.230 nan 0.000 0.487 93 D N 3.150 123.542 120.400 -0.013 0.000 2.520 93 D HA -0.155 4.483 4.640 -0.003 0.000 0.243 93 D C 1.253 177.565 176.300 0.019 0.000 1.160 93 D CA 0.324 54.325 54.000 0.003 0.000 0.877 93 D CB 0.357 41.161 40.800 0.006 0.000 1.150 93 D HN 0.583 nan 8.370 nan 0.000 0.494 94 I N 4.237 124.828 120.570 0.035 0.000 2.300 94 I HA -0.297 3.871 4.170 -0.003 0.000 0.252 94 I C 1.466 177.670 176.117 0.145 0.000 1.119 94 I CA 1.436 62.791 61.300 0.092 0.000 1.384 94 I CB -0.331 37.721 38.000 0.088 0.000 1.062 94 I HN 0.459 nan 8.210 nan 0.000 0.426 95 N N 0.354 119.100 118.700 0.077 0.000 2.512 95 N HA -0.098 4.640 4.740 -0.003 0.000 0.183 95 N C 1.396 176.928 175.510 0.037 0.000 1.073 95 N CA 0.676 53.756 53.050 0.050 0.000 0.911 95 N CB -0.027 38.475 38.487 0.025 0.000 0.964 95 N HN 0.432 nan 8.380 nan 0.000 0.447 96 K N 0.159 120.582 120.400 0.039 0.000 2.365 96 K HA 0.193 4.511 4.320 -0.003 0.000 0.195 96 K C 2.004 178.609 176.600 0.008 0.000 1.079 96 K CA 0.043 56.339 56.287 0.014 0.000 0.979 96 K CB -0.385 32.110 32.500 -0.007 0.000 0.929 96 K HN -0.113 nan 8.250 nan 0.000 0.523 97 V N 1.568 121.511 119.914 0.048 0.000 2.277 97 V HA -0.340 3.778 4.120 -0.003 0.000 0.255 97 V C 2.439 178.559 176.094 0.043 0.000 1.074 97 V CA 2.508 64.830 62.300 0.037 0.000 1.058 97 V CB -0.674 31.227 31.823 0.130 0.000 0.656 97 V HN 0.397 nan 8.190 nan 0.000 0.449 98 H N 0.130 119.236 119.070 0.060 0.000 2.357 98 H HA -0.140 4.414 4.556 -0.003 0.000 0.301 98 H C 2.085 177.417 175.328 0.007 0.000 1.082 98 H CA 2.045 58.102 56.048 0.016 0.000 1.342 98 H CB -0.189 29.459 29.762 -0.189 0.000 1.389 98 H HN 0.450 nan 8.280 nan 0.000 0.511 99 D N -0.137 120.226 120.400 -0.063 0.000 2.144 99 D HA -0.138 4.501 4.640 -0.003 0.000 0.200 99 D C 2.073 178.307 176.300 -0.110 0.000 0.978 99 D CA 1.238 55.188 54.000 -0.083 0.000 0.833 99 D CB -0.152 40.649 40.800 0.002 0.000 0.961 99 D HN 0.522 nan 8.370 nan 0.000 0.470 100 E N 1.260 121.360 120.200 -0.168 0.000 2.028 100 E HA -0.022 4.326 4.350 -0.003 0.000 0.191 100 E C 0.862 177.228 176.600 -0.390 0.000 0.988 100 E CA 0.773 57.005 56.400 -0.279 0.000 0.799 100 E CB -0.174 29.252 29.700 -0.456 0.000 0.755 100 E HN 0.161 nan 8.360 nan 0.000 0.447 104 W N 3.742 125.033 121.300 -0.016 0.000 2.392 104 W HA -0.080 4.578 4.660 -0.003 0.000 0.279 104 W C 1.984 178.464 176.519 -0.064 0.000 1.225 104 W CA 1.633 58.959 57.345 -0.031 0.000 1.233 104 W CB -0.433 28.995 29.460 -0.053 0.000 1.122 104 W HN 0.363 nan 8.180 nan 0.000 0.561 105 E N -0.755 119.498 120.200 0.088 0.000 2.209 105 E HA -0.243 4.105 4.350 -0.003 0.000 0.196 105 E C 1.387 177.886 176.600 -0.170 0.000 0.993 105 E CA 1.619 57.972 56.400 -0.077 0.000 0.819 105 E CB -0.749 28.866 29.700 -0.143 0.000 0.745 105 E HN 0.338 nan 8.360 nan 0.000 0.477 106 H N 0.294 119.422 119.070 0.096 0.000 2.551 106 H HA 0.080 4.635 4.556 -0.001 0.000 0.266 106 H C 1.897 177.240 175.328 0.025 0.000 0.964 106 H CA 1.283 57.364 56.048 0.054 0.000 1.180 106 H CB 1.118 30.910 29.762 0.052 0.000 1.408 106 H HN 0.323 nan 8.280 nan 0.000 0.563 107 V N -2.663 117.309 119.914 0.096 0.000 3.432 107 V HA 0.267 4.386 4.120 -0.003 0.000 0.298 107 V C 0.695 176.773 176.094 -0.026 0.000 1.464 107 V CA -0.269 62.040 62.300 0.015 0.000 1.046 107 V CB 0.154 31.948 31.823 -0.047 0.000 0.887 107 V HN 0.018 nan 8.190 nan 0.000 0.441 108 M N 3.266 122.867 119.600 0.001 0.000 2.146 108 M HA 0.511 4.990 4.480 -0.003 0.000 0.357 108 M C 0.493 176.795 176.300 0.002 0.000 1.261 108 M CA 0.058 55.356 55.300 -0.003 0.000 1.106 108 M CB 1.274 33.900 32.600 0.044 0.000 1.612 108 M HN 0.602 nan 8.290 nan 0.000 0.470 109 S N 2.763 118.457 115.700 -0.009 0.000 2.632 109 S HA 0.227 4.695 4.470 -0.003 0.000 0.267 109 S C 0.431 175.032 174.600 0.002 0.000 1.276 109 S CA -0.637 57.560 58.200 -0.004 0.000 0.998 109 S CB 0.973 64.166 63.200 -0.011 0.000 0.953 109 S HN 0.767 nan 8.310 nan 0.000 0.547 110 D N 1.124 121.525 120.400 0.003 0.000 2.149 110 D HA -0.073 4.566 4.640 -0.003 0.000 0.198 110 D C 1.784 178.086 176.300 0.003 0.000 0.990 110 D CA 1.648 55.651 54.000 0.004 0.000 0.839 110 D CB -0.380 40.422 40.800 0.003 0.000 0.948 110 D HN 0.759 nan 8.370 nan 0.000 0.460 111 E N 0.104 120.304 120.200 -0.000 0.000 2.051 111 E HA -0.109 4.239 4.350 -0.003 0.000 0.192 111 E C 2.286 178.886 176.600 0.001 0.000 0.991 111 E CA 0.488 56.887 56.400 -0.001 0.000 0.799 111 E CB -0.297 29.400 29.700 -0.005 0.000 0.748 111 E HN 0.078 nan 8.360 nan 0.000 0.449 112 V N 1.448 121.362 119.914 -0.000 0.000 2.343 112 V HA -0.277 3.841 4.120 -0.003 0.000 0.247 112 V C 2.018 178.119 176.094 0.013 0.000 1.051 112 V CA 2.009 64.312 62.300 0.004 0.000 1.036 112 V CB -0.503 31.320 31.823 0.001 0.000 0.654 112 V HN 0.280 nan 8.190 nan 0.000 0.451 113 E N -0.127 120.081 120.200 0.013 0.000 2.085 113 E HA -0.245 4.104 4.350 -0.003 0.000 0.194 113 E C 2.456 179.063 176.600 0.011 0.000 0.994 113 E CA 1.276 57.685 56.400 0.015 0.000 0.801 113 E CB -0.226 29.481 29.700 0.013 0.000 0.743 113 E HN 0.556 nan 8.360 nan 0.000 0.453 114 R N 0.423 120.928 120.500 0.008 0.000 2.096 114 R HA -0.059 4.279 4.340 -0.003 0.000 0.235 114 R C 2.392 178.696 176.300 0.006 0.000 1.127 114 R CA 0.817 56.920 56.100 0.006 0.000 0.968 114 R CB -0.097 30.205 30.300 0.005 0.000 0.861 114 R HN 0.021 nan 8.270 nan 0.000 0.440 115 R N 0.898 121.402 120.500 0.007 0.000 2.081 115 R HA -0.063 4.275 4.340 -0.003 0.000 0.235 115 R C 2.321 178.626 176.300 0.009 0.000 1.131 115 R CA 1.166 57.270 56.100 0.007 0.000 0.960 115 R CB -0.825 29.479 30.300 0.007 0.000 0.856 115 R HN 0.284 nan 8.270 nan 0.000 0.436 116 L N 0.353 121.583 121.223 0.013 0.000 2.083 116 L HA -0.132 4.207 4.340 -0.003 0.000 0.209 116 L C 2.370 179.244 176.870 0.006 0.000 1.083 116 L CA 0.808 55.656 54.840 0.013 0.000 0.752 116 L CB -0.436 41.636 42.059 0.020 0.000 0.899 116 L HN -0.064 nan 8.230 nan 0.000 0.433 117 V N -0.213 119.705 119.914 0.006 0.000 2.594 117 V HA -0.261 3.858 4.120 -0.003 0.000 0.253 117 V C 2.389 178.484 176.094 0.002 0.000 1.069 117 V CA 1.617 63.919 62.300 0.003 0.000 1.082 117 V CB -0.478 31.348 31.823 0.004 0.000 0.680 117 V HN 0.427 nan 8.190 nan 0.000 0.469 118 K N 0.019 120.421 120.400 0.003 0.000 2.076 118 K HA -0.046 4.272 4.320 -0.003 0.000 0.204 118 K C 2.053 178.654 176.600 0.002 0.000 1.051 118 K CA 1.489 57.777 56.287 0.002 0.000 0.949 118 K CB -0.121 32.380 32.500 0.003 0.000 0.726 118 K HN 0.523 nan 8.250 nan 0.000 0.443 119 V N -0.589 119.327 119.914 0.003 0.000 3.052 119 V HA 0.125 4.244 4.120 -0.003 0.000 0.254 119 V C 0.855 176.948 176.094 -0.002 0.000 1.100 119 V CA 0.228 62.529 62.300 0.002 0.000 1.112 119 V CB -0.377 31.449 31.823 0.005 0.000 0.738 119 V HN 0.031 nan 8.190 nan 0.000 0.469 120 L N 1.008 122.229 121.223 -0.003 0.000 2.426 120 L HA 0.414 4.752 4.340 -0.003 0.000 0.271 120 L C 2.048 178.911 176.870 -0.011 0.000 1.169 120 L CA 0.518 55.352 54.840 -0.010 0.000 0.836 120 L CB 0.924 42.975 42.059 -0.013 0.000 1.112 120 L HN 0.345 nan 8.230 nan 0.000 0.465 121 K N 1.968 122.359 120.400 -0.015 0.000 2.228 121 K HA -0.042 4.276 4.320 -0.003 0.000 0.202 121 K C 0.538 177.129 176.600 -0.014 0.000 1.051 121 K CA 1.360 57.639 56.287 -0.014 0.000 0.960 121 K CB -0.112 32.378 32.500 -0.016 0.000 0.743 121 K HN 0.808 nan 8.250 nan 0.000 0.458 122 D N -0.472 119.917 120.400 -0.018 0.000 2.861 122 D HA 0.135 4.773 4.640 -0.003 0.000 0.216 122 D C -0.461 175.827 176.300 -0.020 0.000 1.323 122 D CA -0.011 53.978 54.000 -0.018 0.000 0.917 122 D CB 2.176 42.964 40.800 -0.020 0.000 1.582 122 D HN 0.103 nan 8.370 nan 0.000 0.576 123 V N 1.411 121.318 119.914 -0.012 0.000 3.121 123 V HA 0.223 4.341 4.120 -0.003 0.000 0.344 123 V C 1.308 177.400 176.094 -0.004 0.000 1.390 123 V CA 0.024 62.318 62.300 -0.010 0.000 1.177 123 V CB 0.073 31.893 31.823 -0.004 0.000 1.163 123 V HN 0.347 nan 8.190 nan 0.000 0.484 124 S N 1.044 116.741 115.700 -0.005 0.000 2.345 124 S HA 0.121 4.589 4.470 -0.003 0.000 0.220 124 S C 1.001 175.605 174.600 0.007 0.000 1.031 124 S CA 1.045 59.246 58.200 0.002 0.000 0.996 124 S CB -0.066 63.134 63.200 -0.000 0.000 0.882 124 S HN 0.631 nan 8.310 nan 0.000 0.445 125 R N 0.735 121.233 120.500 -0.004 0.000 2.888 125 R HA 0.569 4.907 4.340 -0.003 0.000 0.264 125 R C -0.138 176.148 176.300 -0.024 0.000 1.045 125 R CA -0.444 55.656 56.100 -0.000 0.000 0.962 125 R CB 1.178 31.477 30.300 -0.002 0.000 1.210 125 R HN 0.321 nan 8.270 nan 0.000 0.479 126 S N -0.149 115.543 115.700 -0.014 0.000 2.655 126 S HA 0.365 4.834 4.470 -0.003 0.000 0.265 126 S C -1.796 172.689 174.600 -0.193 0.000 1.240 126 S CA -0.953 57.208 58.200 -0.065 0.000 0.986 126 S CB 0.978 64.209 63.200 0.050 0.000 0.985 126 S HN 0.375 nan 8.310 nan 0.000 0.562 127 P HA 0.100 nan 4.420 nan 0.000 0.226 127 P C 0.066 177.009 177.300 -0.595 0.000 1.153 127 P CA 0.833 63.565 63.100 -0.615 0.000 0.777 127 P CB -0.120 31.000 31.700 -0.967 0.000 0.794 128 F N -1.554 118.404 119.950 0.012 0.000 2.645 128 F HA 0.449 4.974 4.527 -0.003 0.000 0.300 128 F C 1.717 177.523 175.800 0.010 0.000 1.115 128 F CA -0.035 57.971 58.000 0.009 0.000 1.355 128 F CB -0.827 38.180 39.000 0.012 0.000 1.026 128 F HN -0.042 nan 8.300 nan 0.000 0.536 129 G N 0.507 109.356 108.800 0.082 0.000 2.176 129 G HA2 -0.304 3.654 3.960 -0.003 0.000 0.253 129 G HA3 -0.304 3.654 3.960 -0.003 0.000 0.253 129 G C -0.017 174.925 174.900 0.070 0.000 0.979 129 G CA -0.238 44.901 45.100 0.065 0.000 0.641 129 G HN 0.458 nan 8.290 nan 0.000 0.530 130 N N 1.887 120.643 118.700 0.093 0.000 2.399 130 N HA 0.576 5.314 4.740 -0.003 0.000 0.295 130 N C -2.425 173.133 175.510 0.080 0.000 1.048 130 N CA -1.542 51.565 53.050 0.095 0.000 0.886 130 N CB 2.268 40.834 38.487 0.132 0.000 1.185 130 N HN 0.058 nan 8.380 nan 0.000 0.487 131 P HA 0.049 nan 4.420 nan 0.000 0.269 131 P C -0.592 176.752 177.300 0.073 0.000 1.209 131 P CA 0.241 63.379 63.100 0.063 0.000 0.776 131 P CB 0.919 32.656 31.700 0.061 0.000 0.876 132 I N 4.528 125.129 120.570 0.051 0.000 2.322 132 I HA 0.193 4.361 4.170 -0.003 0.000 0.292 132 I C -1.419 174.725 176.117 0.044 0.000 1.060 132 I CA -1.980 59.346 61.300 0.044 0.000 1.309 132 I CB 0.921 38.936 38.000 0.025 0.000 1.415 132 I HN 0.204 nan 8.210 nan 0.000 0.492 133 P HA 0.226 nan 4.420 nan 0.000 0.281 133 P C 0.618 177.933 177.300 0.026 0.000 1.281 133 P CA -0.077 63.058 63.100 0.057 0.000 0.811 133 P CB 1.217 32.979 31.700 0.102 0.000 1.154 134 G N -0.223 108.600 108.800 0.037 0.000 2.166 134 G HA2 -0.297 3.661 3.960 -0.003 0.000 0.260 134 G HA3 -0.297 3.661 3.960 -0.003 0.000 0.260 134 G C 0.880 175.791 174.900 0.018 0.000 0.986 134 G CA 0.581 45.696 45.100 0.024 0.000 0.683 134 G HN 0.459 nan 8.290 nan 0.000 0.527 135 L N -0.450 120.785 121.223 0.020 0.000 2.083 135 L HA -0.020 4.318 4.340 -0.003 0.000 0.209 135 L C 2.594 179.474 176.870 0.016 0.000 1.083 135 L CA 1.645 56.495 54.840 0.016 0.000 0.752 135 L CB -0.334 41.734 42.059 0.016 0.000 0.899 135 L HN 0.110 nan 8.230 nan 0.000 0.433 136 D N -0.132 120.280 120.400 0.020 0.000 2.117 136 D HA -0.165 4.473 4.640 -0.003 0.000 0.197 136 D C 2.129 178.440 176.300 0.017 0.000 0.987 136 D CA 1.175 55.185 54.000 0.018 0.000 0.829 136 D CB -0.090 40.722 40.800 0.021 0.000 0.961 136 D HN 0.406 nan 8.370 nan 0.000 0.460 137 E N 0.475 120.686 120.200 0.019 0.000 2.274 137 E HA -0.116 4.233 4.350 -0.003 0.000 0.194 137 E C 2.178 178.786 176.600 0.013 0.000 0.996 137 E CA 0.154 56.565 56.400 0.018 0.000 0.840 137 E CB -0.479 29.234 29.700 0.021 0.000 0.772 137 E HN 0.247 nan 8.360 nan 0.000 0.491 138 L N 1.100 122.330 121.223 0.012 0.000 2.141 138 L HA 0.110 4.448 4.340 -0.003 0.000 0.209 138 L C 1.125 178.000 176.870 0.008 0.000 1.094 138 L CA 1.867 56.712 54.840 0.009 0.000 0.763 138 L CB -0.463 41.601 42.059 0.008 0.000 0.908 138 L HN 0.352 nan 8.230 nan 0.000 0.437 139 G N -0.546 108.259 108.800 0.010 0.000 2.325 139 G HA2 -0.060 3.898 3.960 -0.003 0.000 0.248 139 G HA3 -0.060 3.898 3.960 -0.003 0.000 0.248 139 G C -0.074 174.830 174.900 0.007 0.000 1.108 139 G CA 0.328 45.434 45.100 0.008 0.000 0.881 139 G HN 0.962 nan 8.290 nan 0.000 0.494 149 G N 0.689 109.498 108.800 0.014 0.000 2.663 149 G HA2 0.509 4.467 3.960 -0.003 0.000 0.686 149 G HA3 0.509 4.467 3.960 -0.003 0.000 0.686 149 G C -0.017 174.888 174.900 0.009 0.000 1.288 149 G CA 0.466 45.572 45.100 0.010 0.000 0.836 149 G HN 1.963 nan 8.290 nan 0.000 0.584 150 T N -0.508 114.049 114.554 0.004 0.000 2.856 150 T HA 0.640 4.989 4.350 -0.003 0.000 0.292 150 T C 0.793 175.491 174.700 -0.003 0.000 0.980 150 T CA -0.462 61.637 62.100 -0.002 0.000 1.091 150 T CB 1.214 70.078 68.868 -0.006 0.000 0.936 150 T HN 0.741 nan 8.240 nan 0.000 0.503 151 R N 2.111 122.605 120.500 -0.010 0.000 2.585 151 R HA 0.096 4.434 4.340 -0.003 0.000 0.275 151 R C 1.406 177.694 176.300 -0.020 0.000 1.018 151 R CA -0.392 55.701 56.100 -0.012 0.000 1.072 151 R CB 0.295 30.572 30.300 -0.038 0.000 0.953 151 R HN 0.534 nan 8.270 nan 0.000 0.419 152 V N 4.297 124.209 119.914 -0.004 0.000 2.317 152 V HA -0.312 3.807 4.120 -0.003 0.000 0.251 152 V C 2.180 178.261 176.094 -0.020 0.000 1.065 152 V CA 2.186 64.485 62.300 -0.001 0.000 1.049 152 V CB -0.649 31.186 31.823 0.020 0.000 0.651 152 V HN 0.794 nan 8.190 nan 0.000 0.450 153 I N 0.168 120.706 120.570 -0.054 0.000 2.335 153 I HA -0.265 3.904 4.170 -0.003 0.000 0.251 153 I C 1.863 177.933 176.117 -0.078 0.000 1.129 153 I CA 1.979 63.222 61.300 -0.096 0.000 1.402 153 I CB -0.143 37.697 38.000 -0.267 0.000 1.069 153 I HN 0.373 nan 8.210 nan 0.000 0.424 154 D N 0.703 121.062 120.400 -0.068 0.000 2.346 154 D HA 0.105 4.743 4.640 -0.003 0.000 0.206 154 D C 1.912 178.195 176.300 -0.028 0.000 1.001 154 D CA 0.971 54.942 54.000 -0.048 0.000 0.871 154 D CB 0.345 41.117 40.800 -0.046 0.000 0.943 154 D HN 0.472 nan 8.370 nan 0.000 0.518 155 A N 0.469 123.276 122.820 -0.021 0.000 2.115 155 A HA 0.482 4.800 4.320 -0.003 0.000 0.211 155 A C 1.319 178.899 177.584 -0.006 0.000 1.169 155 A CA 0.340 52.370 52.037 -0.011 0.000 0.787 155 A CB 0.102 19.098 19.000 -0.007 0.000 0.858 155 A HN 0.168 nan 8.150 nan 0.000 0.474 156 A N -0.743 122.073 122.820 -0.006 0.000 2.304 156 A HA 0.617 4.936 4.320 -0.003 0.000 0.271 156 A C 0.202 177.784 177.584 -0.002 0.000 1.091 156 A CA 0.500 52.537 52.037 -0.000 0.000 0.812 156 A CB 0.455 19.457 19.000 0.004 0.000 1.056 156 A HN 0.494 nan 8.150 nan 0.000 0.489 157 T N -1.358 113.196 114.554 0.001 0.000 2.821 157 T HA 0.515 4.864 4.350 -0.003 0.000 0.306 157 T C 1.242 175.943 174.700 0.003 0.000 1.313 157 T CA 0.513 62.613 62.100 -0.000 0.000 1.012 157 T CB 0.772 69.639 68.868 -0.002 0.000 1.298 157 T HN 1.500 nan 8.240 nan 0.000 0.502 158 S N 0.500 116.202 115.700 0.002 0.000 2.441 158 S HA 0.201 4.670 4.470 -0.003 0.000 0.242 158 S C 1.204 175.807 174.600 0.004 0.000 1.018 158 S CA 2.354 60.556 58.200 0.003 0.000 0.988 158 S CB -0.933 62.268 63.200 0.002 0.000 0.778 158 S HN 1.373 nan 8.310 nan 0.000 0.498 159 M N 1.324 120.926 119.600 0.003 0.000 2.114 159 M HA 0.717 5.196 4.480 -0.003 0.000 0.332 159 M C -2.896 173.408 176.300 0.005 0.000 1.014 159 M CA -2.425 52.878 55.300 0.004 0.000 0.956 159 M CB 0.546 33.147 32.600 0.002 0.000 1.551 159 M HN -0.029 nan 8.290 nan 0.000 0.427 160 P HA 0.527 nan 4.420 nan 0.000 0.269 160 P C -0.661 176.645 177.300 0.010 0.000 1.217 160 P CA -0.089 63.017 63.100 0.010 0.000 0.783 160 P CB 0.418 32.125 31.700 0.012 0.000 0.898 161 R N -0.834 119.673 120.500 0.013 0.000 2.664 161 R HA 0.408 4.746 4.340 -0.003 0.000 0.260 161 R C -1.266 175.044 176.300 0.017 0.000 1.062 161 R CA -1.092 55.016 56.100 0.012 0.000 0.902 161 R CB 1.000 31.305 30.300 0.008 0.000 1.258 161 R HN 0.147 nan 8.270 nan 0.000 0.465 162 K N 1.034 121.445 120.400 0.019 0.000 2.149 162 K HA 0.557 4.875 4.320 -0.003 0.000 0.245 162 K C -0.607 176.004 176.600 0.018 0.000 1.024 162 K CA -0.385 55.917 56.287 0.025 0.000 0.899 162 K CB 1.397 33.915 32.500 0.029 0.000 1.038 162 K HN 0.376 nan 8.250 nan 0.000 0.496 163 V N 0.187 120.111 119.914 0.018 0.000 3.307 163 V HA 0.270 4.388 4.120 -0.003 0.000 0.283 163 V C -1.887 174.207 176.094 0.001 0.000 1.618 163 V CA -0.894 61.411 62.300 0.008 0.000 1.052 163 V CB 2.228 34.054 31.823 0.005 0.000 1.200 163 V HN 0.730 nan 8.190 nan 0.000 0.468 164 R N 2.934 123.431 120.500 -0.005 0.000 2.460 164 R HA 0.613 4.951 4.340 -0.003 0.000 0.303 164 R C -0.790 175.496 176.300 -0.023 0.000 0.968 164 R CA -0.847 55.243 56.100 -0.016 0.000 0.889 164 R CB 1.591 31.884 30.300 -0.011 0.000 1.123 164 R HN 0.543 nan 8.270 nan 0.000 0.455 165 I N 3.528 124.073 120.570 -0.042 0.000 2.441 165 I HA 0.002 4.171 4.170 -0.003 0.000 0.287 165 I C 1.190 177.287 176.117 -0.032 0.000 1.049 165 I CA 0.289 61.563 61.300 -0.042 0.000 1.381 165 I CB 1.532 39.491 38.000 -0.069 0.000 1.409 165 I HN 0.525 nan 8.210 nan 0.000 0.523 166 V N 5.394 125.297 119.914 -0.019 0.000 2.806 166 V HA 0.063 4.181 4.120 -0.003 0.000 0.239 166 V C 0.307 176.393 176.094 -0.014 0.000 1.113 166 V CA 0.538 62.830 62.300 -0.013 0.000 1.137 166 V CB 0.016 31.838 31.823 -0.002 0.000 0.865 166 V HN 0.873 nan 8.190 nan 0.000 0.482 167 Q N -1.106 118.690 119.800 -0.007 0.000 2.284 167 Q HA 0.470 4.809 4.340 -0.003 0.000 0.269 167 Q C -0.336 175.661 176.000 -0.004 0.000 1.026 167 Q CA -0.642 55.156 55.803 -0.007 0.000 0.831 167 Q CB 2.073 30.821 28.738 0.016 0.000 1.322 167 Q HN 0.017 nan 8.270 nan 0.000 0.419 168 I N 0.741 121.292 120.570 -0.031 0.000 2.852 168 I HA -0.039 4.129 4.170 -0.003 0.000 0.264 168 I C 0.055 176.175 176.117 0.005 0.000 1.179 168 I CA 0.253 61.535 61.300 -0.031 0.000 1.480 168 I CB -0.833 37.108 38.000 -0.098 0.000 1.111 168 I HN 0.874 nan 8.210 nan 0.000 0.441 169 N N 1.817 120.508 118.700 -0.015 0.000 2.735 169 N HA -0.183 4.555 4.740 -0.003 0.000 0.248 169 N C 1.252 176.766 175.510 0.006 0.000 1.083 169 N CA 0.982 54.040 53.050 0.013 0.000 0.703 169 N CB -0.666 37.960 38.487 0.232 0.000 1.005 169 N HN 0.586 nan 8.380 nan 0.000 0.550 170 E N -0.136 120.016 120.200 -0.080 0.000 2.268 170 E HA -0.133 4.215 4.350 -0.003 0.000 0.195 170 E C 1.846 178.492 176.600 0.077 0.000 0.995 170 E CA 0.616 57.022 56.400 0.010 0.000 0.836 170 E CB -0.190 29.195 29.700 -0.526 0.000 0.763 170 E HN 0.708 nan 8.360 nan 0.000 0.491 171 I N 0.121 120.597 120.570 -0.156 0.000 2.567 171 I HA -0.217 3.951 4.170 -0.003 0.000 0.257 171 I C 1.091 177.125 176.117 -0.139 0.000 1.184 171 I CA 0.867 62.040 61.300 -0.212 0.000 1.451 171 I CB -0.002 37.754 38.000 -0.407 0.000 1.089 171 I HN -0.103 nan 8.210 nan 0.000 0.441 172 F N 0.318 120.316 119.950 0.080 0.000 2.765 172 F HA 0.176 4.701 4.527 -0.002 0.000 0.302 172 F C 0.979 176.823 175.800 0.074 0.000 1.111 172 F CA -0.239 57.800 58.000 0.065 0.000 1.359 172 F CB -0.552 38.480 39.000 0.052 0.000 1.097 172 F HN 0.011 nan 8.300 nan 0.000 0.577 173 Q N 0.372 120.326 119.800 0.258 0.000 2.288 173 Q HA 0.190 4.528 4.340 -0.003 0.000 0.254 173 Q C 1.270 177.321 176.000 0.084 0.000 0.932 173 Q CA 0.004 55.916 55.803 0.181 0.000 0.902 173 Q CB 2.189 31.076 28.738 0.248 0.000 1.203 173 Q HN 0.075 nan 8.270 nan 0.000 0.415 174 V N 1.177 121.108 119.914 0.028 0.000 2.492 174 V HA -0.048 4.070 4.120 -0.003 0.000 0.241 174 V C 0.607 176.652 176.094 -0.081 0.000 1.041 174 V CA 0.849 63.143 62.300 -0.011 0.000 1.057 174 V CB 0.153 31.972 31.823 -0.005 0.000 0.711 174 V HN 0.640 nan 8.190 nan 0.000 0.468 175 E N 0.861 120.999 120.200 -0.103 0.000 2.259 175 E HA 0.218 4.566 4.350 -0.003 0.000 0.281 175 E C 0.704 177.098 176.600 -0.343 0.000 1.027 175 E CA 0.491 56.793 56.400 -0.163 0.000 0.838 175 E CB 1.356 30.992 29.700 -0.107 0.000 1.066 175 E HN 0.428 nan 8.360 nan 0.000 0.401 176 T N -0.375 113.903 114.554 -0.460 0.000 3.040 176 T HA 0.049 4.398 4.350 -0.003 0.000 0.266 176 T C 0.460 174.816 174.700 -0.574 0.000 1.005 176 T CA 0.221 61.756 62.100 -0.942 0.000 0.906 176 T CB -0.168 68.145 68.868 -0.924 0.000 1.082 176 T HN 0.427 nan 8.240 nan 0.000 0.531 177 D N 1.923 122.161 120.400 -0.270 0.000 2.384 177 D HA -0.132 4.507 4.640 -0.003 0.000 0.222 177 D C 1.831 178.104 176.300 -0.046 0.000 0.976 177 D CA 0.681 54.608 54.000 -0.122 0.000 0.915 177 D CB -0.329 40.426 40.800 -0.074 0.000 0.896 177 D HN 0.454 nan 8.370 nan 0.000 0.523 178 Q N -1.029 118.749 119.800 -0.035 0.000 2.408 178 Q HA 0.051 4.389 4.340 -0.003 0.000 0.205 178 Q C 1.105 177.240 176.000 0.225 0.000 0.919 178 Q CA -0.069 55.784 55.803 0.083 0.000 0.932 178 Q CB -0.002 28.790 28.738 0.091 0.000 1.058 178 Q HN 0.261 nan 8.270 nan 0.000 0.517 179 F N 1.724 121.679 119.950 0.007 0.000 2.091 179 F HA -0.207 4.318 4.527 -0.003 0.000 0.299 179 F C 2.404 178.207 175.800 0.005 0.000 1.103 179 F CA 1.417 59.419 58.000 0.004 0.000 1.228 179 F CB -1.162 37.839 39.000 0.001 0.000 0.984 179 F HN 0.034 nan 8.300 nan 0.000 0.477 180 T N -0.625 114.058 114.554 0.215 0.000 2.951 180 T HA -0.150 4.199 4.350 -0.003 0.000 0.268 180 T C 1.929 176.680 174.700 0.084 0.000 1.073 180 T CA 0.856 63.026 62.100 0.117 0.000 1.134 180 T CB -0.182 68.737 68.868 0.085 0.000 0.884 180 T HN 0.325 nan 8.240 nan 0.000 0.479 181 Q N 0.526 120.380 119.800 0.089 0.000 2.020 181 Q HA -0.027 4.312 4.340 -0.003 0.000 0.202 181 Q C 2.371 178.412 176.000 0.067 0.000 0.982 181 Q CA 1.214 57.058 55.803 0.069 0.000 0.838 181 Q CB -0.409 28.370 28.738 0.068 0.000 0.899 181 Q HN 0.486 nan 8.270 nan 0.000 0.423 182 L N 0.383 121.651 121.223 0.076 0.000 2.042 182 L HA -0.235 4.104 4.340 -0.003 0.000 0.210 182 L C 2.399 179.288 176.870 0.032 0.000 1.076 182 L CA 1.028 55.897 54.840 0.048 0.000 0.749 182 L CB -0.528 41.551 42.059 0.034 0.000 0.893 182 L HN 0.253 nan 8.230 nan 0.000 0.432 183 L N -0.481 120.761 121.223 0.032 0.000 2.046 183 L HA -0.215 4.123 4.340 -0.003 0.000 0.208 183 L C 2.194 179.085 176.870 0.035 0.000 1.077 183 L CA 1.086 55.939 54.840 0.021 0.000 0.747 183 L CB -0.539 41.531 42.059 0.019 0.000 0.896 183 L HN 0.284 nan 8.230 nan 0.000 0.432 184 D N 0.139 120.566 120.400 0.044 0.000 2.178 184 D HA -0.092 4.547 4.640 -0.003 0.000 0.202 184 D C 1.933 178.266 176.300 0.054 0.000 0.974 184 D CA 1.278 55.303 54.000 0.043 0.000 0.841 184 D CB 0.063 40.887 40.800 0.039 0.000 0.953 184 D HN 0.260 nan 8.370 nan 0.000 0.478 185 A N 0.381 123.243 122.820 0.070 0.000 2.278 185 A HA 0.033 4.351 4.320 -0.003 0.000 0.212 185 A C -0.016 177.684 177.584 0.192 0.000 1.213 185 A CA 0.088 52.189 52.037 0.107 0.000 0.840 185 A CB -0.077 18.985 19.000 0.104 0.000 0.866 185 A HN -0.026 nan 8.150 nan 0.000 0.489 186 D N -0.960 119.517 120.400 0.127 0.000 2.737 186 D HA -0.167 4.471 4.640 -0.003 0.000 0.233 186 D C -0.326 176.009 176.300 0.060 0.000 1.155 186 D CA 1.040 55.116 54.000 0.126 0.000 0.667 186 D CB -1.499 39.402 40.800 0.167 0.000 1.060 186 D HN 0.608 nan 8.370 nan 0.000 0.427 187 I N 0.575 121.134 120.570 -0.017 0.000 2.307 187 I HA 0.305 4.474 4.170 -0.003 0.000 0.287 187 I C 0.905 176.952 176.117 -0.117 0.000 1.054 187 I CA -0.335 60.867 61.300 -0.163 0.000 1.218 187 I CB 0.679 38.623 38.000 -0.094 0.000 1.398 187 I HN -0.160 nan 8.210 nan 0.000 0.475 188 R N 3.565 123.983 120.500 -0.137 0.000 3.076 188 R HA 0.599 4.937 4.340 -0.003 0.000 0.239 188 R C -0.947 175.293 176.300 -0.100 0.000 1.392 188 R CA -0.870 55.168 56.100 -0.103 0.000 1.044 188 R CB 0.832 31.084 30.300 -0.081 0.000 1.389 188 R HN 0.143 nan 8.270 nan 0.000 0.498 189 V N 1.410 121.275 119.914 -0.082 0.000 2.585 189 V HA 0.302 4.420 4.120 -0.003 0.000 0.296 189 V C 1.161 177.220 176.094 -0.059 0.000 1.035 189 V CA 1.634 63.895 62.300 -0.066 0.000 1.084 189 V CB 0.667 32.455 31.823 -0.058 0.000 0.953 189 V HN 0.959 nan 8.190 nan 0.000 0.483 190 G N 3.796 112.564 108.800 -0.052 0.000 2.141 190 G HA2 -0.215 3.743 3.960 -0.003 0.000 0.242 190 G HA3 -0.215 3.743 3.960 -0.003 0.000 0.242 190 G C 0.253 175.122 174.900 -0.053 0.000 0.982 190 G CA 0.134 45.209 45.100 -0.042 0.000 0.662 190 G HN 0.725 nan 8.290 nan 0.000 0.527 191 S N -0.091 115.555 115.700 -0.091 0.000 2.616 191 S HA 0.560 5.028 4.470 -0.003 0.000 0.277 191 S C 0.007 174.538 174.600 -0.116 0.000 1.234 191 S CA -0.474 57.640 58.200 -0.143 0.000 1.028 191 S CB 1.658 64.675 63.200 -0.305 0.000 0.988 191 S HN 0.384 nan 8.310 nan 0.000 0.522 192 E N 1.613 121.773 120.200 -0.067 0.000 2.055 192 E HA 0.426 4.774 4.350 -0.003 0.000 0.274 192 E C -0.225 176.414 176.600 0.066 0.000 0.949 192 E CA -0.499 55.906 56.400 0.008 0.000 0.775 192 E CB 0.913 30.645 29.700 0.053 0.000 1.097 192 E HN 0.439 nan 8.360 nan 0.000 0.404 193 V N 0.125 120.054 119.914 0.025 0.000 3.182 193 V HA 0.601 4.720 4.120 -0.003 0.000 0.311 193 V C -0.439 175.699 176.094 0.072 0.000 1.221 193 V CA -0.915 61.438 62.300 0.089 0.000 1.060 193 V CB 1.964 33.787 31.823 -0.000 0.000 1.164 193 V HN 0.579 nan 8.190 nan 0.000 0.466 194 E N 0.260 120.504 120.200 0.073 0.000 2.224 194 E HA 0.668 5.017 4.350 -0.003 0.000 0.265 194 E C -0.837 175.786 176.600 0.037 0.000 0.878 194 E CA -0.813 55.615 56.400 0.047 0.000 0.759 194 E CB 1.859 31.586 29.700 0.045 0.000 1.164 194 E HN 0.837 nan 8.360 nan 0.000 0.414 195 I N 1.098 121.683 120.570 0.025 0.000 3.205 195 I HA 0.869 5.038 4.170 -0.003 0.000 0.310 195 I C -0.698 175.429 176.117 0.018 0.000 1.089 195 I CA -1.153 60.159 61.300 0.021 0.000 1.023 195 I CB 1.854 39.863 38.000 0.015 0.000 1.269 195 I HN 0.367 nan 8.210 nan 0.000 0.512 196 V N 0.320 120.244 119.914 0.016 0.000 2.885 196 V HA 0.384 4.503 4.120 -0.003 0.000 0.254 196 V C -1.199 174.903 176.094 0.013 0.000 1.772 196 V CA 0.275 62.583 62.300 0.013 0.000 0.915 196 V CB 1.461 33.292 31.823 0.014 0.000 1.342 196 V HN 1.224 nan 8.190 nan 0.000 0.459 197 D N 3.117 123.523 120.400 0.010 0.000 2.229 197 D HA 1.026 5.665 4.640 -0.003 0.000 0.249 197 D C -0.010 176.297 176.300 0.011 0.000 1.027 197 D CA 0.567 54.573 54.000 0.010 0.000 0.923 197 D CB 1.894 42.697 40.800 0.005 0.000 1.174 197 D HN 1.813 nan 8.370 nan 0.000 0.443 202 I N 2.365 122.954 120.570 0.033 0.000 2.588 202 I HA 0.387 4.555 4.170 -0.003 0.000 0.283 202 I C 0.039 176.175 176.117 0.032 0.000 1.119 202 I CA 0.427 61.745 61.300 0.030 0.000 1.419 202 I CB 1.273 39.293 38.000 0.034 0.000 1.394 202 I HN 0.743 nan 8.210 nan 0.000 0.562 203 T N 7.303 121.875 114.554 0.029 0.000 2.949 203 T HA 0.383 4.731 4.350 -0.003 0.000 0.300 203 T C -0.366 174.354 174.700 0.033 0.000 0.988 203 T CA -0.561 61.558 62.100 0.032 0.000 0.993 203 T CB 1.143 70.027 68.868 0.028 0.000 0.984 203 T HN 0.468 nan 8.240 nan 0.000 0.442 204 L N 1.380 122.626 121.223 0.038 0.000 2.262 204 L HA 0.832 5.170 4.340 -0.003 0.000 0.288 204 L C -0.061 176.843 176.870 0.057 0.000 1.035 204 L CA -0.544 54.320 54.840 0.041 0.000 0.820 204 L CB 1.305 43.384 42.059 0.033 0.000 1.204 204 L HN 0.494 nan 8.230 nan 0.000 0.424 205 S N 2.667 118.404 115.700 0.062 0.000 2.586 205 S HA 0.587 5.056 4.470 -0.003 0.000 0.274 205 S C -0.799 173.888 174.600 0.145 0.000 1.281 205 S CA -0.083 58.165 58.200 0.079 0.000 1.035 205 S CB 0.362 63.592 63.200 0.048 0.000 0.962 205 S HN 0.940 nan 8.310 nan 0.000 0.512 206 H N 2.067 121.142 119.070 0.009 0.000 3.057 206 H HA 0.255 4.809 4.556 -0.003 0.000 0.308 206 H C -0.176 175.156 175.328 0.007 0.000 1.276 206 H CA 0.145 56.197 56.048 0.007 0.000 1.325 206 H CB 0.251 30.017 29.762 0.006 0.000 1.963 206 H HN 0.707 nan 8.280 nan 0.000 0.524 207 N N 2.156 120.526 118.700 -0.551 0.000 2.741 207 N HA -0.172 4.566 4.740 -0.003 0.000 0.250 207 N C 1.061 176.498 175.510 -0.121 0.000 1.115 207 N CA 2.471 55.339 53.050 -0.303 0.000 0.724 207 N CB -1.095 37.323 38.487 -0.115 0.000 1.090 207 N HN 1.368 nan 8.380 nan 0.000 0.558 208 G N -1.490 107.251 108.800 -0.099 0.000 2.189 208 G HA2 -0.374 3.584 3.960 -0.003 0.000 0.267 208 G HA3 -0.374 3.584 3.960 -0.003 0.000 0.267 208 G C -0.054 174.837 174.900 -0.014 0.000 0.975 208 G CA 0.948 46.021 45.100 -0.045 0.000 0.644 208 G HN 0.516 nan 8.290 nan 0.000 0.537 209 K N 1.326 121.726 120.400 0.001 0.000 2.263 209 K HA 0.417 4.736 4.320 -0.003 0.000 0.272 209 K C -1.098 175.527 176.600 0.041 0.000 1.033 209 K CA -0.814 55.487 56.287 0.024 0.000 0.884 209 K CB 1.135 33.655 32.500 0.034 0.000 1.107 209 K HN 0.086 nan 8.250 nan 0.000 0.460 210 D N 1.796 122.216 120.400 0.033 0.000 2.304 210 D HA 0.144 4.782 4.640 -0.003 0.000 0.250 210 D C -0.515 175.809 176.300 0.041 0.000 1.107 210 D CA -0.176 53.846 54.000 0.037 0.000 0.885 210 D CB 1.391 42.208 40.800 0.027 0.000 1.192 210 D HN 0.032 nan 8.370 nan 0.000 0.436 211 V N 2.494 122.436 119.914 0.046 0.000 2.357 211 V HA 0.159 4.277 4.120 -0.003 0.000 0.281 211 V C 0.177 176.296 176.094 0.042 0.000 1.015 211 V CA -0.809 61.519 62.300 0.046 0.000 0.827 211 V CB 1.239 33.094 31.823 0.054 0.000 1.018 211 V HN 0.428 nan 8.190 nan 0.000 0.432 212 E N 4.378 124.600 120.200 0.037 0.000 2.316 212 E HA 0.486 4.834 4.350 -0.003 0.000 0.275 212 E C -0.904 175.720 176.600 0.040 0.000 1.029 212 E CA -0.297 56.123 56.400 0.035 0.000 0.871 212 E CB 0.826 30.542 29.700 0.028 0.000 1.022 212 E HN 0.580 nan 8.360 nan 0.000 0.418 213 L N 4.288 125.538 121.223 0.044 0.000 2.352 213 L HA 0.452 4.790 4.340 -0.003 0.000 0.269 213 L C 0.056 176.955 176.870 0.048 0.000 1.034 213 L CA -0.981 53.891 54.840 0.052 0.000 0.806 213 L CB 0.832 42.929 42.059 0.064 0.000 1.244 213 L HN 0.458 nan 8.230 nan 0.000 0.447 214 L N 0.510 121.760 121.223 0.045 0.000 2.416 214 L HA 0.225 4.563 4.340 -0.003 0.000 0.262 214 L C 0.912 177.807 176.870 0.042 0.000 1.093 214 L CA -0.609 54.249 54.840 0.030 0.000 0.801 214 L CB 1.266 43.330 42.059 0.008 0.000 1.191 214 L HN 0.648 nan 8.230 nan 0.000 0.459 215 D N 0.562 120.969 120.400 0.012 0.000 2.204 215 D HA -0.251 4.388 4.640 -0.003 0.000 0.189 215 D C 1.388 177.647 176.300 -0.067 0.000 1.006 215 D CA 1.965 55.946 54.000 -0.031 0.000 0.855 215 D CB -0.164 40.530 40.800 -0.177 0.000 0.946 215 D HN 0.584 nan 8.370 nan 0.000 0.448 216 D N -0.417 119.924 120.400 -0.100 0.000 2.133 216 D HA -0.126 4.512 4.640 -0.003 0.000 0.195 216 D C 2.048 178.395 176.300 0.078 0.000 0.997 216 D CA 0.516 54.489 54.000 -0.044 0.000 0.840 216 D CB -0.060 40.724 40.800 -0.027 0.000 0.947 216 D HN 0.058 nan 8.370 nan 0.000 0.452 217 L N 0.303 121.582 121.223 0.094 0.000 2.072 217 L HA -0.013 4.326 4.340 -0.003 0.000 0.205 217 L C 2.404 179.356 176.870 0.137 0.000 1.079 217 L CA 1.314 56.228 54.840 0.125 0.000 0.752 217 L CB -1.367 40.761 42.059 0.115 0.000 0.906 217 L HN 0.027 nan 8.230 nan 0.000 0.436 218 A N -1.043 121.870 122.820 0.155 0.000 1.972 218 A HA -0.239 4.079 4.320 -0.003 0.000 0.219 218 A C 1.927 179.607 177.584 0.160 0.000 1.169 218 A CA 1.528 53.656 52.037 0.151 0.000 0.635 218 A CB -0.740 18.359 19.000 0.165 0.000 0.810 218 A HN 0.497 nan 8.150 nan 0.000 0.446 219 H N -0.688 118.402 119.070 0.033 0.000 2.547 219 H HA 0.048 4.602 4.556 -0.003 0.000 0.272 219 H C 2.062 177.410 175.328 0.034 0.000 0.989 219 H CA 1.656 57.720 56.048 0.026 0.000 1.214 219 H CB 0.143 29.916 29.762 0.018 0.000 1.389 219 H HN 0.681 nan 8.280 nan 0.000 0.577 220 T N -3.101 111.557 114.554 0.172 0.000 2.954 220 T HA 0.235 4.583 4.350 -0.003 0.000 0.252 220 T C 0.743 175.516 174.700 0.122 0.000 0.983 220 T CA -0.245 61.942 62.100 0.145 0.000 0.941 220 T CB 0.185 69.164 68.868 0.185 0.000 1.141 220 T HN -0.010 nan 8.240 nan 0.000 0.500 221 I N 2.671 123.301 120.570 0.099 0.000 2.496 221 I HA 0.310 4.478 4.170 -0.003 0.000 0.285 221 I C 0.300 176.444 176.117 0.046 0.000 1.080 221 I CA -0.432 60.908 61.300 0.067 0.000 1.404 221 I CB 0.628 38.660 38.000 0.053 0.000 1.403 221 I HN 0.005 nan 8.210 nan 0.000 0.539 222 R N 7.259 127.780 120.500 0.036 0.000 2.445 222 R HA 0.656 4.994 4.340 -0.003 0.000 0.308 222 R C -0.706 175.600 176.300 0.010 0.000 0.961 222 R CA -0.744 55.370 56.100 0.023 0.000 0.862 222 R CB 2.013 32.330 30.300 0.029 0.000 1.144 222 R HN 0.613 nan 8.270 nan 0.000 0.447 223 I N -1.759 118.814 120.570 0.005 0.000 2.447 223 I HA 0.504 4.673 4.170 -0.003 0.000 0.287 223 I C -0.078 176.038 176.117 -0.001 0.000 1.023 223 I CA -0.947 60.352 61.300 -0.001 0.000 1.083 223 I CB 1.814 39.813 38.000 -0.002 0.000 1.245 223 I HN 0.551 nan 8.210 nan 0.000 0.434 224 E N 3.656 123.854 120.200 -0.002 0.000 2.290 224 E HA 0.494 4.842 4.350 -0.003 0.000 0.277 224 E C 0.299 176.899 176.600 -0.000 0.000 1.035 224 E CA 0.057 56.456 56.400 -0.000 0.000 0.873 224 E CB 0.541 30.240 29.700 -0.001 0.000 1.029 224 E HN 0.947 nan 8.360 nan 0.000 0.419 225 E N 0.246 120.446 120.200 0.001 0.000 2.452 225 E HA 0.503 4.851 4.350 -0.003 0.000 0.261 225 E C 0.665 177.267 176.600 0.002 0.000 0.987 225 E CA 0.282 56.682 56.400 0.001 0.000 0.926 225 E CB 0.052 29.752 29.700 0.001 0.000 0.934 225 E HN 1.745 nan 8.360 nan 0.000 0.452 226 L N 0.000 121.225 121.223 0.004 0.000 2.949 226 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 226 L CA 0.000 54.843 54.840 0.005 0.000 0.813 226 L CB 0.000 42.064 42.059 0.008 0.000 0.961 226 L HN 0.000 nan 8.230 nan 0.000 0.502