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 1aip_1_G DATA FIRST_RESID 2 DATA SEQUENCE SQMELIKKLR EATGAGMMDV KRALEDAGWD EEKAVQLLRE RGAMKAAKKA DATA SEQUENCE DREAREGIIG HYIHHNQRVG VLVELNCETD FVARNELFQN LAKDLAMHIA DATA SEQUENCE MMNPRYVSAE EIPAEELEKE RQIYIQAALN EGKPQQIAEK IAEGRLKKYL DATA SEQUENCE EEVVLLEQPF VKDDKVKVKE LIQQAIAKIG ENIVVRRFCR FELGA 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.608 174.600 0.014 0.000 1.055 2 S CA 0.000 58.206 58.200 0.011 0.000 1.107 2 S CB 0.000 63.195 63.200 -0.008 0.000 0.593 3 Q N 0.710 120.463 119.800 -0.078 0.000 1.990 3 Q HA 0.069 4.409 4.340 0.000 0.000 0.200 3 Q C 1.996 177.952 176.000 -0.074 0.000 0.980 3 Q CA 2.508 58.171 55.803 -0.233 0.000 0.832 3 Q CB -0.328 28.187 28.738 -0.372 0.000 0.897 3 Q HN 0.693 nan 8.270 nan 0.000 0.427 4 M N -0.595 118.995 119.600 -0.016 0.000 2.191 4 M HA -0.072 4.409 4.480 0.000 0.000 0.262 4 M C 1.995 178.361 176.300 0.110 0.000 1.083 4 M CA 1.529 56.877 55.300 0.080 0.000 1.154 4 M CB -0.396 32.223 32.600 0.031 0.000 1.344 4 M HN 0.341 nan 8.290 nan 0.000 0.431 5 E N 1.071 121.310 120.200 0.065 0.000 2.108 5 E HA -0.288 4.062 4.350 0.000 0.000 0.203 5 E C 2.013 178.664 176.600 0.086 0.000 1.022 5 E CA 1.767 58.203 56.400 0.060 0.000 0.823 5 E CB -0.746 28.977 29.700 0.039 0.000 0.744 5 E HN 0.553 nan 8.360 nan 0.000 0.456 6 L N 0.611 121.908 121.223 0.124 0.000 2.137 6 L HA -0.216 4.125 4.340 0.000 0.000 0.213 6 L C 2.449 179.396 176.870 0.128 0.000 1.085 6 L CA 1.354 56.282 54.840 0.147 0.000 0.760 6 L CB -0.257 41.948 42.059 0.243 0.000 0.893 6 L HN 0.183 nan 8.230 nan 0.000 0.434 7 I N -1.242 119.425 120.570 0.162 0.000 2.133 7 I HA -0.290 3.880 4.170 0.000 0.000 0.238 7 I C 2.563 178.712 176.117 0.054 0.000 1.074 7 I CA 1.071 62.428 61.300 0.096 0.000 1.342 7 I CB -0.444 37.632 38.000 0.127 0.000 1.053 7 I HN 0.193 nan 8.210 nan 0.000 0.404 8 K N 1.266 121.702 120.400 0.059 0.000 1.990 8 K HA -0.348 3.972 4.320 0.000 0.000 0.225 8 K C 2.401 179.018 176.600 0.028 0.000 1.053 8 K CA 2.983 59.293 56.287 0.038 0.000 0.982 8 K CB -0.600 31.922 32.500 0.037 0.000 0.734 8 K HN 0.259 nan 8.250 nan 0.000 0.448 9 K N 1.378 121.797 120.400 0.032 0.000 2.173 9 K HA -0.162 4.159 4.320 0.000 0.000 0.207 9 K C 2.317 178.927 176.600 0.016 0.000 1.046 9 K CA 1.870 58.171 56.287 0.024 0.000 0.929 9 K CB -0.872 31.645 32.500 0.029 0.000 0.720 9 K HN 0.318 nan 8.250 nan 0.000 0.453 10 L N -0.326 120.907 121.223 0.016 0.000 1.961 10 L HA -0.166 4.174 4.340 0.000 0.000 0.209 10 L C 3.030 179.894 176.870 -0.010 0.000 1.075 10 L CA 1.992 56.830 54.840 -0.004 0.000 0.749 10 L CB -0.258 41.788 42.059 -0.021 0.000 0.890 10 L HN 0.565 nan 8.230 nan 0.000 0.433 11 R N 0.250 120.745 120.500 -0.009 0.000 2.103 11 R HA -0.294 4.046 4.340 0.000 0.000 0.242 11 R C 2.059 178.356 176.300 -0.004 0.000 1.142 11 R CA 2.061 58.155 56.100 -0.010 0.000 0.960 11 R CB -0.380 29.918 30.300 -0.004 0.000 0.858 11 R HN 0.432 nan 8.270 nan 0.000 0.439 12 E N 0.351 120.552 120.200 0.002 0.000 2.273 12 E HA -0.197 4.153 4.350 0.000 0.000 0.198 12 E C 1.350 177.951 176.600 0.002 0.000 1.002 12 E CA 1.752 58.155 56.400 0.004 0.000 0.828 12 E CB -0.110 29.595 29.700 0.008 0.000 0.747 12 E HN 0.522 nan 8.360 nan 0.000 0.491 13 A N -0.196 122.623 122.820 -0.001 0.000 1.896 13 A HA 0.007 4.327 4.320 0.000 0.000 0.213 13 A C 2.364 179.944 177.584 -0.008 0.000 1.306 13 A CA 1.353 53.388 52.037 -0.003 0.000 0.626 13 A CB -0.881 18.116 19.000 -0.004 0.000 0.994 13 A HN 0.387 nan 8.150 nan 0.000 0.475 14 T N -1.861 112.685 114.554 -0.014 0.000 3.160 14 T HA 0.335 4.685 4.350 0.000 0.000 0.257 14 T C 1.245 175.935 174.700 -0.015 0.000 1.147 14 T CA 0.754 62.843 62.100 -0.018 0.000 1.064 14 T CB -0.690 68.163 68.868 -0.026 0.000 0.949 14 T HN 1.644 nan 8.240 nan 0.000 0.526 15 G N 1.355 110.148 108.800 -0.011 0.000 2.412 15 G HA2 0.042 4.002 3.960 0.000 0.000 0.297 15 G HA3 0.042 4.002 3.960 0.000 0.000 0.297 15 G C 0.161 175.055 174.900 -0.011 0.000 0.965 15 G CA 0.086 45.181 45.100 -0.008 0.000 1.134 15 G HN 1.095 nan 8.290 nan 0.000 0.511 16 A N -0.559 122.252 122.820 -0.016 0.000 2.347 16 A HA 0.981 5.301 4.320 0.000 0.000 0.301 16 A C 1.011 178.585 177.584 -0.017 0.000 1.163 16 A CA 0.108 52.134 52.037 -0.018 0.000 0.860 16 A CB 0.765 19.750 19.000 -0.025 0.000 1.367 16 A HN 1.836 nan 8.150 nan 0.000 0.461 17 G N -0.230 108.560 108.800 -0.018 0.000 2.254 17 G HA2 0.294 4.254 3.960 0.000 0.000 0.253 17 G HA3 0.294 4.254 3.960 0.000 0.000 0.253 17 G C 0.719 175.610 174.900 -0.014 0.000 1.246 17 G CA 0.522 45.613 45.100 -0.015 0.000 0.946 17 G HN 0.920 nan 8.290 nan 0.000 0.474 18 M N 3.527 123.122 119.600 -0.008 0.000 2.151 18 M HA -0.228 4.252 4.480 0.000 0.000 0.256 18 M C 2.361 178.661 176.300 0.000 0.000 1.072 18 M CA 1.887 57.187 55.300 -0.001 0.000 1.090 18 M CB -0.133 32.470 32.600 0.006 0.000 1.294 18 M HN 0.485 nan 8.290 nan 0.000 0.415 19 M N 0.248 119.849 119.600 0.001 0.000 2.159 19 M HA -0.187 4.293 4.480 0.000 0.000 0.263 19 M C 1.707 178.001 176.300 -0.011 0.000 1.063 19 M CA 1.706 57.008 55.300 0.004 0.000 1.110 19 M CB -1.578 31.025 32.600 0.004 0.000 1.374 19 M HN 0.322 nan 8.290 nan 0.000 0.411 20 D N -0.144 120.244 120.400 -0.020 0.000 2.149 20 D HA -0.114 4.526 4.640 0.000 0.000 0.198 20 D C 2.218 178.484 176.300 -0.057 0.000 0.990 20 D CA 1.056 55.035 54.000 -0.034 0.000 0.839 20 D CB -0.216 40.565 40.800 -0.031 0.000 0.948 20 D HN 0.176 nan 8.370 nan 0.000 0.460 21 V N 1.147 121.028 119.914 -0.056 0.000 2.261 21 V HA -0.233 3.887 4.120 0.000 0.000 0.246 21 V C 2.516 178.527 176.094 -0.139 0.000 1.047 21 V CA 1.485 63.731 62.300 -0.089 0.000 1.015 21 V CB -0.416 31.373 31.823 -0.058 0.000 0.642 21 V HN 0.145 nan 8.190 nan 0.000 0.446 22 K N -0.234 120.123 120.400 -0.073 0.000 2.015 22 K HA -0.293 4.028 4.320 0.000 0.000 0.216 22 K C 2.417 178.944 176.600 -0.122 0.000 1.052 22 K CA 2.188 58.443 56.287 -0.053 0.000 0.937 22 K CB -0.225 32.320 32.500 0.075 0.000 0.719 22 K HN 0.194 nan 8.250 nan 0.000 0.446 23 R N 0.025 120.486 120.500 -0.065 0.000 2.133 23 R HA -0.220 4.120 4.340 0.000 0.000 0.245 23 R C 2.210 178.432 176.300 -0.130 0.000 1.137 23 R CA 2.031 58.092 56.100 -0.065 0.000 0.947 23 R CB -0.656 29.619 30.300 -0.041 0.000 0.865 23 R HN 0.377 nan 8.270 nan 0.000 0.437 24 A N 0.292 123.015 122.820 -0.161 0.000 1.873 24 A HA -0.195 4.125 4.320 0.000 0.000 0.218 24 A C 2.183 179.582 177.584 -0.308 0.000 1.193 24 A CA 1.722 53.647 52.037 -0.188 0.000 0.629 24 A CB -0.761 18.140 19.000 -0.165 0.000 0.826 24 A HN 0.259 nan 8.150 nan 0.000 0.447 25 L N -0.592 120.314 121.223 -0.529 0.000 2.012 25 L HA -0.237 4.103 4.340 0.000 0.000 0.210 25 L C 2.600 178.901 176.870 -0.949 0.000 1.073 25 L CA 2.033 56.289 54.840 -0.973 0.000 0.748 25 L CB -0.608 40.337 42.059 -1.856 0.000 0.891 25 L HN 0.472 nan 8.230 nan 0.000 0.431 26 E N 0.081 119.945 120.200 -0.560 0.000 2.007 26 E HA -0.244 4.106 4.350 0.000 0.000 0.194 26 E C 1.789 178.366 176.600 -0.039 0.000 0.999 26 E CA 1.637 58.022 56.400 -0.025 0.000 0.811 26 E CB -0.254 29.525 29.700 0.131 0.000 0.762 26 E HN 0.453 nan 8.360 nan 0.000 0.450 27 D N -0.292 120.067 120.400 -0.068 0.000 2.322 27 D HA -0.132 4.508 4.640 0.000 0.000 0.210 27 D C 0.081 176.351 176.300 -0.049 0.000 0.983 27 D CA 1.175 55.148 54.000 -0.044 0.000 0.902 27 D CB 0.114 40.882 40.800 -0.054 0.000 0.905 27 D HN 0.161 nan 8.370 nan 0.000 0.483 28 A N -0.241 122.525 122.820 -0.090 0.000 3.415 28 A HA 0.581 4.901 4.320 0.000 0.000 0.244 28 A C 0.438 177.984 177.584 -0.063 0.000 0.988 28 A CA -0.098 51.898 52.037 -0.068 0.000 0.991 28 A CB -0.099 18.853 19.000 -0.080 0.000 1.240 28 A HN 0.168 nan 8.150 nan 0.000 0.541 29 G N -0.351 108.452 108.800 0.005 0.000 3.490 29 G HA2 -0.216 3.744 3.960 0.000 0.000 0.646 29 G HA3 -0.216 3.744 3.960 0.000 0.000 0.646 29 G C -0.088 174.843 174.900 0.053 0.000 1.058 29 G CA -0.103 45.053 45.100 0.094 0.000 1.199 29 G HN 0.857 nan 8.290 nan 0.000 0.569 30 W N 2.246 123.545 121.300 -0.000 0.000 1.113 30 W HA 0.338 4.999 4.660 0.000 0.000 0.544 30 W C 0.988 177.507 176.519 -0.000 0.000 0.576 30 W CA 0.491 57.836 57.345 -0.000 0.000 2.557 30 W CB 0.099 29.559 29.460 -0.001 0.000 1.173 30 W HN 0.612 nan 8.180 nan 0.000 0.190 31 D N -0.189 120.242 120.400 0.052 0.000 2.788 31 D HA 0.093 4.733 4.640 0.000 0.000 0.247 31 D C 0.628 176.915 176.300 -0.022 0.000 1.236 31 D CA -0.316 53.705 54.000 0.036 0.000 0.898 31 D CB 1.660 42.482 40.800 0.037 0.000 1.401 31 D HN -0.026 nan 8.370 nan 0.000 0.549 32 E N 2.461 122.653 120.200 -0.013 0.000 2.059 32 E HA -0.317 4.033 4.350 0.000 0.000 0.237 32 E C 1.255 177.832 176.600 -0.038 0.000 1.023 32 E CA 2.257 58.638 56.400 -0.031 0.000 0.918 32 E CB -0.147 29.547 29.700 -0.010 0.000 0.824 32 E HN 0.611 nan 8.360 nan 0.000 0.534 33 E N 0.250 120.437 120.200 -0.022 0.000 2.332 33 E HA -0.329 4.022 4.350 0.000 0.000 0.243 33 E C 1.940 178.521 176.600 -0.031 0.000 1.088 33 E CA 2.483 58.871 56.400 -0.021 0.000 1.048 33 E CB -0.309 29.385 29.700 -0.011 0.000 0.911 33 E HN 0.111 nan 8.360 nan 0.000 0.487 34 K N -0.380 120.000 120.400 -0.034 0.000 2.063 34 K HA -0.109 4.212 4.320 0.000 0.000 0.208 34 K C 1.892 178.455 176.600 -0.062 0.000 1.048 34 K CA 1.407 57.670 56.287 -0.041 0.000 0.928 34 K CB -0.366 32.111 32.500 -0.038 0.000 0.713 34 K HN 0.257 nan 8.250 nan 0.000 0.442 35 A N 0.625 123.393 122.820 -0.086 0.000 1.828 35 A HA -0.165 4.156 4.320 0.000 0.000 0.215 35 A C 2.318 179.850 177.584 -0.087 0.000 1.203 35 A CA 2.149 54.116 52.037 -0.117 0.000 0.614 35 A CB -1.324 17.575 19.000 -0.169 0.000 0.844 35 A HN 0.146 nan 8.150 nan 0.000 0.445 36 V N -2.174 117.697 119.914 -0.071 0.000 2.277 36 V HA -0.377 3.743 4.120 0.000 0.000 0.253 36 V C 2.340 178.407 176.094 -0.045 0.000 1.067 36 V CA 2.671 64.940 62.300 -0.053 0.000 1.047 36 V CB -1.320 30.480 31.823 -0.038 0.000 0.649 36 V HN 0.546 nan 8.190 nan 0.000 0.447 37 Q N -0.330 119.446 119.800 -0.041 0.000 2.096 37 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 37 Q C 2.183 178.160 176.000 -0.038 0.000 0.982 37 Q CA 2.171 57.954 55.803 -0.034 0.000 0.850 37 Q CB -0.557 28.164 28.738 -0.029 0.000 0.901 37 Q HN 0.675 nan 8.270 nan 0.000 0.422 38 L N 0.380 121.574 121.223 -0.048 0.000 2.046 38 L HA -0.132 4.209 4.340 0.000 0.000 0.208 38 L C 2.266 179.106 176.870 -0.049 0.000 1.077 38 L CA 1.352 56.161 54.840 -0.051 0.000 0.747 38 L CB -0.861 41.158 42.059 -0.067 0.000 0.896 38 L HN 0.195 nan 8.230 nan 0.000 0.432 39 L N -0.920 120.270 121.223 -0.055 0.000 1.970 39 L HA -0.275 4.065 4.340 0.000 0.000 0.212 39 L C 2.739 179.585 176.870 -0.039 0.000 1.071 39 L CA 1.679 56.489 54.840 -0.050 0.000 0.751 39 L CB -0.542 41.485 42.059 -0.053 0.000 0.889 39 L HN 0.250 nan 8.230 nan 0.000 0.432 40 R N -0.277 120.201 120.500 -0.036 0.000 2.105 40 R HA -0.178 4.162 4.340 0.000 0.000 0.239 40 R C 2.133 178.416 176.300 -0.029 0.000 1.135 40 R CA 1.223 57.304 56.100 -0.031 0.000 0.967 40 R CB -0.347 29.935 30.300 -0.029 0.000 0.861 40 R HN 0.462 nan 8.270 nan 0.000 0.442 41 E N 0.676 120.859 120.200 -0.029 0.000 2.110 41 E HA -0.178 4.172 4.350 0.000 0.000 0.193 41 E C 1.958 178.544 176.600 -0.024 0.000 0.988 41 E CA 1.151 57.535 56.400 -0.025 0.000 0.804 41 E CB 0.090 29.774 29.700 -0.025 0.000 0.745 41 E HN 0.330 nan 8.360 nan 0.000 0.458 42 R N -0.665 119.819 120.500 -0.027 0.000 2.240 42 R HA 0.033 4.373 4.340 0.000 0.000 0.203 42 R C 2.285 178.571 176.300 -0.023 0.000 1.011 42 R CA 0.641 56.726 56.100 -0.025 0.000 1.007 42 R CB -0.022 30.261 30.300 -0.029 0.000 0.911 42 R HN 0.093 nan 8.270 nan 0.000 0.468 43 G N 1.031 109.816 108.800 -0.025 0.000 2.408 43 G HA2 -0.229 3.731 3.960 0.000 0.000 0.217 43 G HA3 -0.229 3.731 3.960 0.000 0.000 0.217 43 G C 1.581 176.469 174.900 -0.020 0.000 1.150 43 G CA 0.635 45.721 45.100 -0.023 0.000 0.776 43 G HN 0.348 nan 8.290 nan 0.000 0.542 44 A N 0.685 123.492 122.820 -0.021 0.000 1.917 44 A HA -0.118 4.202 4.320 0.000 0.000 0.219 44 A C 2.422 179.998 177.584 -0.014 0.000 1.182 44 A CA 2.073 54.099 52.037 -0.019 0.000 0.633 44 A CB -0.391 18.598 19.000 -0.018 0.000 0.819 44 A HN 0.393 nan 8.150 nan 0.000 0.448 45 M N -0.449 119.142 119.600 -0.014 0.000 2.132 45 M HA -0.156 4.324 4.480 0.000 0.000 0.263 45 M C 2.110 178.404 176.300 -0.009 0.000 1.065 45 M CA 1.567 56.860 55.300 -0.011 0.000 1.122 45 M CB -0.191 32.402 32.600 -0.011 0.000 1.365 45 M HN 0.321 nan 8.290 nan 0.000 0.411 46 K N 0.332 120.725 120.400 -0.011 0.000 2.020 46 K HA -0.157 4.163 4.320 0.000 0.000 0.212 46 K C 2.099 178.696 176.600 -0.006 0.000 1.050 46 K CA 1.781 58.063 56.287 -0.009 0.000 0.929 46 K CB -1.039 31.455 32.500 -0.010 0.000 0.714 46 K HN 0.355 nan 8.250 nan 0.000 0.443 47 A N 2.156 124.972 122.820 -0.007 0.000 1.859 47 A HA -0.215 4.105 4.320 0.000 0.000 0.218 47 A C 2.593 180.175 177.584 -0.003 0.000 1.209 47 A CA 2.865 54.898 52.037 -0.005 0.000 0.639 47 A CB -1.111 17.883 19.000 -0.010 0.000 0.835 47 A HN 0.405 nan 8.150 nan 0.000 0.450 48 A N -0.816 122.001 122.820 -0.004 0.000 1.997 48 A HA -0.089 4.231 4.320 0.000 0.000 0.221 48 A C 2.347 179.931 177.584 -0.000 0.000 1.172 48 A CA 3.298 55.334 52.037 -0.002 0.000 0.645 48 A CB -1.038 17.960 19.000 -0.004 0.000 0.813 48 A HN 0.899 nan 8.150 nan 0.000 0.454 49 K N 0.310 120.709 120.400 -0.001 0.000 2.148 49 K HA -0.097 4.223 4.320 0.000 0.000 0.204 49 K C 1.778 178.379 176.600 0.002 0.000 1.050 49 K CA 1.755 58.042 56.287 -0.000 0.000 0.942 49 K CB -0.637 31.862 32.500 -0.002 0.000 0.724 49 K HN 0.755 nan 8.250 nan 0.000 0.446 50 K N -0.448 119.954 120.400 0.003 0.000 2.353 50 K HA 0.357 4.678 4.320 0.000 0.000 0.195 50 K C 2.257 178.862 176.600 0.009 0.000 1.031 50 K CA 0.480 56.771 56.287 0.006 0.000 1.079 50 K CB 0.499 33.003 32.500 0.007 0.000 0.857 50 K HN 0.235 nan 8.250 nan 0.000 0.535 51 A N 2.136 124.961 122.820 0.008 0.000 2.159 51 A HA -0.224 4.096 4.320 0.000 0.000 0.222 51 A C 1.295 178.886 177.584 0.013 0.000 1.163 51 A CA 1.877 53.921 52.037 0.011 0.000 0.664 51 A CB -0.244 18.760 19.000 0.008 0.000 0.803 51 A HN 0.204 nan 8.150 nan 0.000 0.470 52 D N -1.157 119.249 120.400 0.011 0.000 2.407 52 D HA 0.052 4.692 4.640 0.000 0.000 0.208 52 D C 0.170 176.477 176.300 0.011 0.000 1.083 52 D CA -0.075 53.931 54.000 0.011 0.000 0.844 52 D CB 0.077 40.882 40.800 0.008 0.000 0.967 52 D HN 0.365 nan 8.370 nan 0.000 0.506 53 R N 1.687 122.194 120.500 0.011 0.000 2.570 53 R HA 0.115 4.455 4.340 0.000 0.000 0.277 53 R C 0.484 176.792 176.300 0.013 0.000 1.039 53 R CA -0.147 55.959 56.100 0.011 0.000 1.065 53 R CB 0.419 30.724 30.300 0.010 0.000 0.964 53 R HN -0.038 nan 8.270 nan 0.000 0.428 54 E N 1.354 121.560 120.200 0.011 0.000 2.415 54 E HA 0.161 4.511 4.350 0.000 0.000 0.263 54 E C -0.917 175.691 176.600 0.013 0.000 0.995 54 E CA 0.338 56.746 56.400 0.012 0.000 0.915 54 E CB 0.641 30.346 29.700 0.009 0.000 0.951 54 E HN 0.644 nan 8.360 nan 0.000 0.449 55 A N 5.069 127.900 122.820 0.018 0.000 2.651 55 A HA 0.440 4.760 4.320 0.000 0.000 0.290 55 A C -0.064 177.535 177.584 0.024 0.000 1.185 55 A CA -0.649 51.400 52.037 0.020 0.000 0.746 55 A CB 0.777 19.797 19.000 0.034 0.000 1.213 55 A HN 0.566 nan 8.150 nan 0.000 0.429 56 R N 0.493 121.000 120.500 0.011 0.000 2.472 56 R HA 0.254 4.594 4.340 0.000 0.000 0.279 56 R C 0.387 176.690 176.300 0.006 0.000 0.953 56 R CA 0.241 56.349 56.100 0.013 0.000 1.088 56 R CB 0.308 30.612 30.300 0.007 0.000 1.197 56 R HN 0.676 nan 8.270 nan 0.000 0.536 57 E N -0.658 119.536 120.200 -0.010 0.000 2.700 57 E HA 0.658 5.009 4.350 0.000 0.000 0.253 57 E C 0.562 177.158 176.600 -0.008 0.000 1.175 57 E CA 0.132 56.510 56.400 -0.037 0.000 1.010 57 E CB 0.891 30.538 29.700 -0.089 0.000 1.284 57 E HN 0.186 nan 8.360 nan 0.000 0.557 58 G N -0.578 108.197 108.800 -0.042 0.000 2.352 58 G HA2 -0.001 3.960 3.960 0.000 0.000 0.324 58 G HA3 -0.001 3.960 3.960 0.000 0.000 0.324 58 G C -0.800 174.227 174.900 0.213 0.000 1.249 58 G CA -0.288 44.882 45.100 0.117 0.000 1.053 58 G HN 0.636 nan 8.290 nan 0.000 0.492 59 I N -3.299 117.486 120.570 0.360 0.000 3.354 59 I HA 0.824 4.994 4.170 0.000 0.000 0.316 59 I C -0.838 175.361 176.117 0.138 0.000 1.182 59 I CA -1.630 59.794 61.300 0.206 0.000 0.942 59 I CB 2.117 40.249 38.000 0.220 0.000 1.299 59 I HN 0.504 nan 8.210 nan 0.000 0.473 60 I N 2.462 123.087 120.570 0.092 0.000 2.328 60 I HA 0.441 4.611 4.170 0.000 0.000 0.287 60 I C 0.639 176.810 176.117 0.090 0.000 1.012 60 I CA -0.004 61.337 61.300 0.069 0.000 1.195 60 I CB 0.506 38.528 38.000 0.036 0.000 1.350 60 I HN 0.829 nan 8.210 nan 0.000 0.464 61 G N 6.373 115.227 108.800 0.090 0.000 2.476 61 G HA2 0.544 4.505 3.960 0.000 0.000 0.286 61 G HA3 0.544 4.505 3.960 0.000 0.000 0.286 61 G C -0.567 174.456 174.900 0.205 0.000 1.177 61 G CA -0.053 45.125 45.100 0.130 0.000 0.870 61 G HN 0.771 nan 8.290 nan 0.000 0.528 62 H N -1.113 117.984 119.070 0.045 0.000 3.037 62 H HA 0.544 5.101 4.556 0.000 0.000 0.355 62 H C -2.499 172.912 175.328 0.138 0.000 1.263 62 H CA -1.299 54.785 56.048 0.061 0.000 1.129 62 H CB 1.706 31.480 29.762 0.019 0.000 1.861 62 H HN 0.528 nan 8.280 nan 0.000 0.546 63 Y N 2.366 122.583 120.300 -0.138 0.000 2.401 63 Y HA 0.497 5.048 4.550 0.000 0.000 0.330 63 Y C -2.046 173.830 175.900 -0.040 0.000 1.071 63 Y CA -1.145 56.852 58.100 -0.172 0.000 1.049 63 Y CB 1.138 39.538 38.460 -0.101 0.000 1.239 63 Y HN 0.623 nan 8.280 nan 0.000 0.437 64 I N 6.447 126.556 120.570 -0.768 0.000 2.410 64 I HA 0.195 4.365 4.170 0.000 0.000 0.286 64 I C 0.083 175.737 176.117 -0.772 0.000 1.009 64 I CA -0.719 60.277 61.300 -0.505 0.000 1.111 64 I CB 0.565 38.452 38.000 -0.190 0.000 1.262 64 I HN 0.758 nan 8.210 nan 0.000 0.443 65 H N 5.429 124.089 119.070 -0.685 0.000 2.998 65 H HA -0.062 4.494 4.556 0.000 0.000 0.353 65 H C 1.411 176.546 175.328 -0.323 0.000 1.099 65 H CA 0.818 56.599 56.048 -0.446 0.000 1.393 65 H CB 0.614 30.241 29.762 -0.225 0.000 1.343 65 H HN 0.650 nan 8.280 nan 0.000 0.609 66 H N 1.717 120.567 119.070 -0.367 0.000 2.387 66 H HA -0.168 4.388 4.556 0.000 0.000 0.299 66 H C 1.246 176.433 175.328 -0.234 0.000 1.099 66 H CA 1.730 57.610 56.048 -0.280 0.000 1.315 66 H CB -0.160 29.442 29.762 -0.266 0.000 1.380 66 H HN 0.608 nan 8.280 nan 0.000 0.513 67 N N 0.722 118.996 118.700 -0.709 0.000 2.383 67 N HA -0.091 4.649 4.740 0.000 0.000 0.192 67 N C 0.035 175.454 175.510 -0.151 0.000 1.141 67 N CA 0.554 53.430 53.050 -0.290 0.000 0.851 67 N CB -0.060 38.236 38.487 -0.319 0.000 0.976 67 N HN 0.688 nan 8.380 nan 0.000 0.465 68 Q N -1.418 118.299 119.800 -0.139 0.000 2.406 68 Q HA -0.251 4.089 4.340 0.000 0.000 0.236 68 Q C 0.466 176.459 176.000 -0.011 0.000 0.799 68 Q CA 1.144 56.913 55.803 -0.057 0.000 1.286 68 Q CB -1.494 27.224 28.738 -0.035 0.000 1.615 68 Q HN 0.541 nan 8.270 nan 0.000 0.621 69 R N -0.031 120.470 120.500 0.002 0.000 2.297 69 R HA 0.184 4.525 4.340 0.000 0.000 0.197 69 R C 0.097 176.433 176.300 0.059 0.000 0.943 69 R CA 0.521 56.642 56.100 0.034 0.000 1.038 69 R CB 0.919 31.239 30.300 0.034 0.000 0.957 69 R HN -0.031 nan 8.270 nan 0.000 0.484 70 V N -0.318 119.635 119.914 0.065 0.000 2.808 70 V HA 0.608 4.729 4.120 0.000 0.000 0.308 70 V C -0.255 175.868 176.094 0.048 0.000 1.099 70 V CA -1.004 61.335 62.300 0.066 0.000 0.920 70 V CB 2.031 33.867 31.823 0.022 0.000 1.014 70 V HN 0.216 nan 8.190 nan 0.000 0.425 71 G N 2.116 110.954 108.800 0.063 0.000 2.620 71 G HA2 0.717 4.677 3.960 0.000 0.000 0.301 71 G HA3 0.717 4.677 3.960 0.000 0.000 0.301 71 G C -1.934 172.972 174.900 0.010 0.000 1.347 71 G CA -0.623 44.486 45.100 0.015 0.000 0.971 71 G HN 0.580 nan 8.290 nan 0.000 0.488 72 V N 1.944 121.882 119.914 0.040 0.000 2.760 72 V HA 0.575 4.695 4.120 0.000 0.000 0.309 72 V C -0.476 175.651 176.094 0.055 0.000 1.077 72 V CA -0.673 61.654 62.300 0.045 0.000 0.910 72 V CB 1.975 33.857 31.823 0.098 0.000 1.008 72 V HN 0.664 nan 8.190 nan 0.000 0.424 73 L N 4.191 125.430 121.223 0.027 0.000 2.346 73 L HA 0.825 5.165 4.340 0.000 0.000 0.274 73 L C -1.029 175.900 176.870 0.097 0.000 1.007 73 L CA -0.892 53.975 54.840 0.044 0.000 0.818 73 L CB 2.136 44.176 42.059 -0.031 0.000 1.284 73 L HN 0.456 nan 8.230 nan 0.000 0.424 74 V N 2.968 122.940 119.914 0.096 0.000 2.697 74 V HA 0.246 4.366 4.120 0.000 0.000 0.300 74 V C -0.905 175.236 176.094 0.078 0.000 1.115 74 V CA -0.392 61.976 62.300 0.113 0.000 0.912 74 V CB 2.170 34.051 31.823 0.096 0.000 1.024 74 V HN 0.863 nan 8.190 nan 0.000 0.431 75 E N 5.439 125.688 120.200 0.082 0.000 2.089 75 E HA 0.422 4.773 4.350 0.000 0.000 0.284 75 E C -1.339 175.306 176.600 0.075 0.000 1.023 75 E CA -0.625 55.817 56.400 0.071 0.000 0.819 75 E CB 1.358 31.094 29.700 0.060 0.000 1.076 75 E HN 0.599 nan 8.360 nan 0.000 0.396 76 L N 5.357 126.623 121.223 0.073 0.000 2.280 76 L HA 0.389 4.730 4.340 0.000 0.000 0.287 76 L C -1.090 175.959 176.870 0.299 0.000 1.023 76 L CA -0.171 54.712 54.840 0.072 0.000 0.819 76 L CB 1.119 43.062 42.059 -0.192 0.000 1.212 76 L HN 0.488 nan 8.230 nan 0.000 0.420 77 N N 3.682 122.546 118.700 0.273 0.000 2.466 77 N HA 0.778 5.518 4.740 0.000 0.000 0.294 77 N C -0.902 174.777 175.510 0.282 0.000 1.129 77 N CA -0.729 52.474 53.050 0.256 0.000 0.931 77 N CB 1.381 39.942 38.487 0.123 0.000 1.193 77 N HN 0.720 nan 8.380 nan 0.000 0.500 78 C N -1.453 117.890 119.300 0.071 0.000 3.307 78 C HA 0.470 4.930 4.460 0.000 0.000 0.350 78 C C 1.202 176.153 174.990 -0.065 0.000 1.549 78 C CA -0.620 58.364 59.018 -0.058 0.000 1.396 78 C CB 1.018 28.495 27.740 -0.438 0.000 1.970 78 C HN 0.777 nan 8.230 nan 0.000 0.441 79 E N 0.710 120.872 120.200 -0.063 0.000 2.060 79 E HA 0.047 4.398 4.350 0.000 0.000 0.189 79 E C 0.810 177.385 176.600 -0.042 0.000 0.974 79 E CA 1.594 57.973 56.400 -0.035 0.000 0.808 79 E CB -0.022 29.669 29.700 -0.014 0.000 0.768 79 E HN 0.883 nan 8.360 nan 0.000 0.453 80 T N 0.164 114.688 114.554 -0.049 0.000 2.888 80 T HA 0.118 4.468 4.350 0.000 0.000 0.284 80 T C 0.404 175.051 174.700 -0.090 0.000 1.017 80 T CA -0.607 61.484 62.100 -0.016 0.000 1.022 80 T CB 1.846 70.779 68.868 0.109 0.000 1.013 80 T HN -0.049 nan 8.240 nan 0.000 0.465 81 D N 1.259 121.575 120.400 -0.140 0.000 2.348 81 D HA -0.055 4.585 4.640 0.000 0.000 0.216 81 D C 1.178 177.359 176.300 -0.198 0.000 0.970 81 D CA 0.578 54.455 54.000 -0.206 0.000 0.889 81 D CB -0.508 40.152 40.800 -0.234 0.000 0.912 81 D HN 0.498 nan 8.370 nan 0.000 0.524 82 F N 0.693 120.584 119.950 -0.099 0.000 2.102 82 F HA -0.091 4.436 4.527 0.000 0.000 0.298 82 F C 2.620 178.356 175.800 -0.107 0.000 1.105 82 F CA 0.774 58.727 58.000 -0.079 0.000 1.239 82 F CB -0.630 38.334 39.000 -0.060 0.000 0.991 82 F HN -0.089 nan 8.300 nan 0.000 0.474 83 V N -0.148 119.792 119.914 0.043 0.000 2.295 83 V HA -0.315 3.805 4.120 0.000 0.000 0.246 83 V C 2.593 178.512 176.094 -0.291 0.000 1.049 83 V CA 1.759 63.993 62.300 -0.110 0.000 1.024 83 V CB -1.253 30.458 31.823 -0.186 0.000 0.648 83 V HN 0.362 nan 8.190 nan 0.000 0.447 84 A N 0.032 122.564 122.820 -0.481 0.000 1.958 84 A HA -0.309 4.011 4.320 0.000 0.000 0.221 84 A C 2.281 179.826 177.584 -0.066 0.000 1.178 84 A CA 2.304 54.000 52.037 -0.568 0.000 0.642 84 A CB -0.559 18.243 19.000 -0.330 0.000 0.816 84 A HN 0.586 nan 8.150 nan 0.000 0.453 85 R N -0.276 120.207 120.500 -0.029 0.000 2.236 85 R HA 0.009 4.349 4.340 0.000 0.000 0.208 85 R C 0.828 177.182 176.300 0.089 0.000 1.036 85 R CA 0.294 56.424 56.100 0.049 0.000 1.001 85 R CB -0.346 29.973 30.300 0.031 0.000 0.896 85 R HN 0.638 nan 8.270 nan 0.000 0.464 86 N N 2.117 120.870 118.700 0.089 0.000 2.454 86 N HA -0.120 4.621 4.740 0.000 0.000 0.260 86 N C 0.784 176.375 175.510 0.135 0.000 1.218 86 N CA 0.163 53.275 53.050 0.103 0.000 0.904 86 N CB 0.842 39.380 38.487 0.086 0.000 1.065 86 N HN 0.178 nan 8.380 nan 0.000 0.462 87 E N 2.785 123.043 120.200 0.097 0.000 2.197 87 E HA -0.240 4.111 4.350 0.000 0.000 0.205 87 E C 1.412 178.066 176.600 0.090 0.000 1.029 87 E CA 1.501 57.953 56.400 0.085 0.000 0.828 87 E CB 0.174 29.910 29.700 0.060 0.000 0.737 87 E HN 0.620 nan 8.360 nan 0.000 0.464 88 L N -0.406 120.876 121.223 0.099 0.000 2.072 88 L HA -0.109 4.232 4.340 0.000 0.000 0.205 88 L C 2.207 179.147 176.870 0.117 0.000 1.079 88 L CA 1.307 56.199 54.840 0.087 0.000 0.752 88 L CB -0.780 41.326 42.059 0.078 0.000 0.906 88 L HN 0.172 nan 8.230 nan 0.000 0.436 89 F N 0.072 120.028 119.950 0.010 0.000 2.102 89 F HA -0.249 4.278 4.527 0.000 0.000 0.298 89 F C 2.621 178.430 175.800 0.016 0.000 1.105 89 F CA 1.495 59.501 58.000 0.010 0.000 1.239 89 F CB -0.264 38.748 39.000 0.020 0.000 0.991 89 F HN 0.113 nan 8.300 nan 0.000 0.474 90 Q N 0.534 120.440 119.800 0.177 0.000 2.029 90 Q HA -0.253 4.087 4.340 0.000 0.000 0.209 90 Q C 2.005 178.004 176.000 -0.002 0.000 0.999 90 Q CA 1.961 57.814 55.803 0.083 0.000 0.857 90 Q CB -1.124 27.679 28.738 0.109 0.000 0.926 90 Q HN 0.459 nan 8.270 nan 0.000 0.415 91 N N 0.840 119.545 118.700 0.009 0.000 2.084 91 N HA -0.144 4.596 4.740 0.000 0.000 0.190 91 N C 1.867 177.343 175.510 -0.058 0.000 1.030 91 N CA 0.778 53.823 53.050 -0.009 0.000 0.849 91 N CB -0.657 37.835 38.487 0.008 0.000 1.012 91 N HN 0.150 nan 8.380 nan 0.000 0.423 92 L N 1.191 122.352 121.223 -0.104 0.000 2.021 92 L HA -0.154 4.186 4.340 0.000 0.000 0.215 92 L C 2.044 178.794 176.870 -0.200 0.000 1.074 92 L CA 1.940 56.676 54.840 -0.172 0.000 0.760 92 L CB -1.148 40.779 42.059 -0.219 0.000 0.889 92 L HN 0.174 nan 8.230 nan 0.000 0.433 93 A N -0.848 121.815 122.820 -0.262 0.000 1.877 93 A HA -0.179 4.141 4.320 0.000 0.000 0.216 93 A C 2.245 179.773 177.584 -0.093 0.000 1.186 93 A CA 1.720 53.625 52.037 -0.219 0.000 0.620 93 A CB -0.558 18.285 19.000 -0.261 0.000 0.822 93 A HN 0.400 nan 8.150 nan 0.000 0.443 94 K N 0.433 120.799 120.400 -0.057 0.000 2.032 94 K HA -0.156 4.164 4.320 0.000 0.000 0.209 94 K C 1.562 178.146 176.600 -0.026 0.000 1.048 94 K CA 1.742 58.014 56.287 -0.024 0.000 0.927 94 K CB -0.765 31.732 32.500 -0.004 0.000 0.712 94 K HN 0.498 nan 8.250 nan 0.000 0.441 95 D N 0.528 120.919 120.400 -0.015 0.000 2.117 95 D HA -0.110 4.530 4.640 0.000 0.000 0.197 95 D C 2.120 178.454 176.300 0.056 0.000 0.987 95 D CA 0.742 54.769 54.000 0.044 0.000 0.829 95 D CB -0.202 40.663 40.800 0.108 0.000 0.961 95 D HN 0.094 nan 8.370 nan 0.000 0.460 96 L N 0.663 121.873 121.223 -0.022 0.000 2.046 96 L HA -0.175 4.165 4.340 0.000 0.000 0.208 96 L C 2.538 179.403 176.870 -0.008 0.000 1.077 96 L CA 1.187 56.006 54.840 -0.035 0.000 0.747 96 L CB -0.434 41.563 42.059 -0.104 0.000 0.896 96 L HN -0.020 nan 8.230 nan 0.000 0.432 97 A N -0.261 122.547 122.820 -0.020 0.000 1.865 97 A HA -0.318 4.002 4.320 0.000 0.000 0.217 97 A C 2.344 179.894 177.584 -0.058 0.000 1.191 97 A CA 2.259 54.297 52.037 0.003 0.000 0.623 97 A CB -0.638 18.392 19.000 0.049 0.000 0.826 97 A HN 0.420 nan 8.150 nan 0.000 0.444 98 M N -1.417 118.066 119.600 -0.196 0.000 2.080 98 M HA -0.227 4.253 4.480 0.000 0.000 0.260 98 M C 2.277 178.382 176.300 -0.324 0.000 1.068 98 M CA 2.322 57.283 55.300 -0.565 0.000 1.109 98 M CB -0.429 31.830 32.600 -0.569 0.000 1.342 98 M HN 0.720 nan 8.290 nan 0.000 0.405 99 H N 0.752 119.693 119.070 -0.215 0.000 2.290 99 H HA -0.180 4.376 4.556 0.000 0.000 0.298 99 H C 1.877 177.097 175.328 -0.181 0.000 1.087 99 H CA 2.622 58.574 56.048 -0.160 0.000 1.291 99 H CB -0.413 29.344 29.762 -0.008 0.000 1.369 99 H HN 0.498 nan 8.280 nan 0.000 0.492 100 I N 1.007 121.536 120.570 -0.068 0.000 2.208 100 I HA -0.283 3.887 4.170 0.000 0.000 0.245 100 I C 3.098 179.103 176.117 -0.186 0.000 1.097 100 I CA 1.043 62.231 61.300 -0.186 0.000 1.363 100 I CB -0.689 37.179 38.000 -0.221 0.000 1.051 100 I HN 0.267 nan 8.210 nan 0.000 0.413 101 A N 0.593 123.330 122.820 -0.139 0.000 1.917 101 A HA -0.298 4.022 4.320 0.000 0.000 0.219 101 A C 2.288 179.771 177.584 -0.168 0.000 1.182 101 A CA 2.499 54.481 52.037 -0.091 0.000 0.633 101 A CB -0.551 18.438 19.000 -0.018 0.000 0.819 101 A HN 0.433 nan 8.150 nan 0.000 0.448 102 M N -2.197 117.248 119.600 -0.258 0.000 2.171 102 M HA 0.191 4.671 4.480 0.000 0.000 0.260 102 M C 1.881 178.020 176.300 -0.269 0.000 1.087 102 M CA 1.718 56.860 55.300 -0.264 0.000 1.154 102 M CB -0.382 32.039 32.600 -0.298 0.000 1.331 102 M HN 0.224 nan 8.290 nan 0.000 0.431 103 M N 1.264 120.620 119.600 -0.407 0.000 2.549 103 M HA 0.042 4.522 4.480 0.000 0.000 0.260 103 M C 0.355 176.523 176.300 -0.220 0.000 1.076 103 M CA 0.455 55.535 55.300 -0.367 0.000 1.090 103 M CB -1.234 30.987 32.600 -0.631 0.000 1.418 103 M HN 0.562 nan 8.290 nan 0.000 0.486 104 N N 0.738 119.324 118.700 -0.189 0.000 2.689 104 N HA -0.122 4.619 4.740 0.000 0.000 0.263 104 N C -2.489 172.982 175.510 -0.066 0.000 0.987 104 N CA 0.265 53.255 53.050 -0.099 0.000 0.782 104 N CB -0.561 37.895 38.487 -0.050 0.000 0.903 104 N HN 0.228 nan 8.380 nan 0.000 0.547 105 P HA 0.037 nan 4.420 nan 0.000 0.271 105 P C 0.527 177.912 177.300 0.142 0.000 1.233 105 P CA -0.071 63.015 63.100 -0.025 0.000 0.789 105 P CB 0.805 32.426 31.700 -0.132 0.000 0.951 106 R N -0.035 120.561 120.500 0.160 0.000 2.167 106 R HA 0.112 4.452 4.340 0.000 0.000 0.201 106 R C 0.115 176.357 176.300 -0.097 0.000 1.024 106 R CA 0.546 56.644 56.100 -0.004 0.000 1.053 106 R CB 0.229 30.439 30.300 -0.151 0.000 0.987 106 R HN 0.444 nan 8.270 nan 0.000 0.493 107 Y N -1.495 118.970 120.300 0.275 0.000 2.630 107 Y HA 0.291 4.842 4.550 0.000 0.000 0.337 107 Y C 0.915 177.053 175.900 0.396 0.000 1.051 107 Y CA -1.121 57.118 58.100 0.232 0.000 1.121 107 Y CB 1.726 40.254 38.460 0.113 0.000 1.299 107 Y HN -0.380 nan 8.280 nan 0.000 0.498 108 V N -0.380 119.829 119.914 0.491 0.000 2.326 108 V HA -0.014 4.106 4.120 0.000 0.000 0.238 108 V C 0.623 176.862 176.094 0.243 0.000 1.038 108 V CA 1.252 63.814 62.300 0.437 0.000 1.032 108 V CB -0.268 31.736 31.823 0.301 0.000 0.675 108 V HN 0.754 nan 8.190 nan 0.000 0.467 109 S N -0.718 115.090 115.700 0.180 0.000 2.739 109 S HA 0.726 5.196 4.470 0.000 0.000 0.306 109 S C 0.847 175.474 174.600 0.045 0.000 1.115 109 S CA -0.009 58.248 58.200 0.095 0.000 0.985 109 S CB 1.867 65.105 63.200 0.064 0.000 1.133 109 S HN 0.392 nan 8.310 nan 0.000 0.541 110 A N 1.189 124.010 122.820 0.002 0.000 1.873 110 A HA -0.050 4.270 4.320 0.000 0.000 0.215 110 A C 2.098 179.636 177.584 -0.076 0.000 1.186 110 A CA 1.373 53.379 52.037 -0.052 0.000 0.616 110 A CB -1.093 17.893 19.000 -0.022 0.000 0.823 110 A HN 0.946 nan 8.150 nan 0.000 0.442 111 E N 0.612 120.794 120.200 -0.031 0.000 2.331 111 E HA -0.268 4.082 4.350 0.000 0.000 0.199 111 E C 1.470 178.052 176.600 -0.029 0.000 1.008 111 E CA 1.360 57.745 56.400 -0.025 0.000 0.843 111 E CB -0.661 29.038 29.700 -0.003 0.000 0.761 111 E HN 0.819 nan 8.360 nan 0.000 0.507 112 E N 0.693 120.880 120.200 -0.022 0.000 2.401 112 E HA -0.053 4.297 4.350 0.000 0.000 0.199 112 E C 0.287 176.860 176.600 -0.044 0.000 1.023 112 E CA 0.262 56.680 56.400 0.031 0.000 0.859 112 E CB 0.052 29.844 29.700 0.152 0.000 0.780 112 E HN 0.302 nan 8.360 nan 0.000 0.523 113 I N 2.263 122.704 120.570 -0.215 0.000 2.392 113 I HA 0.225 4.395 4.170 0.000 0.000 0.295 113 I C -2.060 173.999 176.117 -0.097 0.000 0.985 113 I CA -2.565 58.569 61.300 -0.276 0.000 1.221 113 I CB 1.313 39.048 38.000 -0.443 0.000 1.366 113 I HN -0.111 nan 8.210 nan 0.000 0.467 114 P HA 0.056 nan 4.420 nan 0.000 0.268 114 P C 0.617 177.906 177.300 -0.018 0.000 1.282 114 P CA -0.026 63.072 63.100 -0.004 0.000 0.880 114 P CB 1.002 32.718 31.700 0.027 0.000 0.971 115 A N 4.293 127.100 122.820 -0.021 0.000 1.940 115 A HA -0.310 4.010 4.320 0.000 0.000 0.221 115 A C 2.269 179.839 177.584 -0.024 0.000 1.190 115 A CA 2.618 54.641 52.037 -0.023 0.000 0.647 115 A CB -1.457 17.533 19.000 -0.017 0.000 0.821 115 A HN 0.494 nan 8.150 nan 0.000 0.457 116 E N -0.594 119.595 120.200 -0.018 0.000 2.150 116 E HA -0.183 4.168 4.350 0.000 0.000 0.193 116 E C 1.817 178.400 176.600 -0.028 0.000 0.985 116 E CA 1.450 57.838 56.400 -0.021 0.000 0.814 116 E CB -0.647 29.045 29.700 -0.013 0.000 0.752 116 E HN 0.876 nan 8.360 nan 0.000 0.466 117 E N -0.978 119.211 120.200 -0.019 0.000 2.371 117 E HA 0.009 4.359 4.350 0.000 0.000 0.194 117 E C 1.931 178.502 176.600 -0.049 0.000 1.012 117 E CA 0.370 56.758 56.400 -0.019 0.000 0.860 117 E CB 0.047 29.759 29.700 0.020 0.000 0.811 117 E HN 0.406 nan 8.360 nan 0.000 0.502 118 L N 1.274 122.467 121.223 -0.050 0.000 2.072 118 L HA -0.094 4.246 4.340 0.000 0.000 0.205 118 L C 2.086 178.890 176.870 -0.111 0.000 1.079 118 L CA 1.517 56.316 54.840 -0.068 0.000 0.752 118 L CB -0.164 41.871 42.059 -0.038 0.000 0.906 118 L HN -0.010 nan 8.230 nan 0.000 0.436 119 E N 0.075 120.222 120.200 -0.088 0.000 2.085 119 E HA -0.272 4.078 4.350 0.000 0.000 0.194 119 E C 2.160 178.667 176.600 -0.155 0.000 0.994 119 E CA 0.937 57.277 56.400 -0.101 0.000 0.801 119 E CB -0.259 29.400 29.700 -0.068 0.000 0.743 119 E HN 0.414 nan 8.360 nan 0.000 0.453 120 K N 0.415 120.731 120.400 -0.139 0.000 2.117 120 K HA -0.251 4.069 4.320 0.000 0.000 0.215 120 K C 1.906 178.345 176.600 -0.269 0.000 1.053 120 K CA 1.813 58.005 56.287 -0.159 0.000 0.935 120 K CB 0.072 32.502 32.500 -0.118 0.000 0.719 120 K HN 0.107 nan 8.250 nan 0.000 0.460 121 E N -0.192 119.779 120.200 -0.383 0.000 2.016 121 E HA -0.155 4.195 4.350 0.000 0.000 0.190 121 E C 2.101 178.112 176.600 -0.982 0.000 0.985 121 E CA 0.504 56.480 56.400 -0.707 0.000 0.802 121 E CB -0.297 28.923 29.700 -0.801 0.000 0.762 121 E HN 0.280 nan 8.360 nan 0.000 0.448 122 R N 0.864 120.997 120.500 -0.610 0.000 2.196 122 R HA -0.297 4.043 4.340 0.000 0.000 0.234 122 R C 2.341 178.461 176.300 -0.301 0.000 1.113 122 R CA 2.421 58.309 56.100 -0.352 0.000 0.899 122 R CB -0.274 29.948 30.300 -0.129 0.000 0.863 122 R HN 0.051 nan 8.270 nan 0.000 0.430 123 Q N 0.259 119.932 119.800 -0.212 0.000 2.156 123 Q HA -0.176 4.164 4.340 0.000 0.000 0.211 123 Q C 2.044 177.960 176.000 -0.141 0.000 0.995 123 Q CA 2.054 57.777 55.803 -0.133 0.000 0.877 123 Q CB -0.337 28.335 28.738 -0.110 0.000 0.920 123 Q HN 0.524 nan 8.270 nan 0.000 0.416 124 I N -0.659 119.757 120.570 -0.256 0.000 2.264 124 I HA -0.323 3.848 4.170 0.000 0.000 0.248 124 I C 1.510 177.608 176.117 -0.032 0.000 1.111 124 I CA 1.072 62.260 61.300 -0.186 0.000 1.382 124 I CB -0.237 37.592 38.000 -0.285 0.000 1.060 124 I HN 0.254 nan 8.210 nan 0.000 0.418 125 Y N 0.767 121.043 120.300 -0.040 0.000 2.133 125 Y HA -0.192 4.358 4.550 0.000 0.000 0.287 125 Y C 2.535 178.424 175.900 -0.018 0.000 1.134 125 Y CA 0.634 58.718 58.100 -0.028 0.000 1.133 125 Y CB -1.029 37.413 38.460 -0.029 0.000 0.987 125 Y HN 0.074 nan 8.280 nan 0.000 0.502 126 I N -0.591 120.056 120.570 0.128 0.000 2.163 126 I HA -0.262 3.908 4.170 0.000 0.000 0.243 126 I C 2.172 178.315 176.117 0.043 0.000 1.085 126 I CA 1.221 62.560 61.300 0.066 0.000 1.347 126 I CB -1.597 36.421 38.000 0.029 0.000 1.044 126 I HN 0.202 nan 8.210 nan 0.000 0.408 127 Q N 1.430 121.246 119.800 0.026 0.000 1.900 127 Q HA -0.202 4.138 4.340 0.000 0.000 0.219 127 Q C 2.511 178.529 176.000 0.031 0.000 1.012 127 Q CA 2.501 58.313 55.803 0.016 0.000 0.876 127 Q CB -0.972 27.766 28.738 -0.000 0.000 0.952 127 Q HN 0.547 nan 8.270 nan 0.000 0.419 128 A N 1.011 123.858 122.820 0.046 0.000 1.916 128 A HA -0.343 3.977 4.320 0.000 0.000 0.224 128 A C 2.285 179.892 177.584 0.038 0.000 1.366 128 A CA 3.600 55.666 52.037 0.049 0.000 0.692 128 A CB -1.341 17.706 19.000 0.079 0.000 0.841 128 A HN 0.548 nan 8.150 nan 0.000 0.480 129 A N -1.175 121.672 122.820 0.045 0.000 1.849 129 A HA -0.089 4.232 4.320 0.000 0.000 0.217 129 A C 2.046 179.643 177.584 0.022 0.000 1.202 129 A CA 2.023 54.078 52.037 0.030 0.000 0.629 129 A CB -0.839 18.181 19.000 0.034 0.000 0.834 129 A HN 0.552 nan 8.150 nan 0.000 0.447 130 L N 0.583 121.819 121.223 0.022 0.000 2.034 130 L HA -0.268 4.072 4.340 0.000 0.000 0.217 130 L C 1.869 178.746 176.870 0.012 0.000 1.077 130 L CA 2.483 57.332 54.840 0.015 0.000 0.769 130 L CB -1.495 40.571 42.059 0.012 0.000 0.890 130 L HN 0.608 nan 8.230 nan 0.000 0.435 131 N N -1.177 117.531 118.700 0.013 0.000 2.550 131 N HA -0.109 4.632 4.740 0.000 0.000 0.186 131 N C 1.317 176.833 175.510 0.011 0.000 1.110 131 N CA 0.464 53.521 53.050 0.011 0.000 0.912 131 N CB -0.027 38.467 38.487 0.012 0.000 0.968 131 N HN 0.508 nan 8.380 nan 0.000 0.448 132 E N -0.588 119.619 120.200 0.012 0.000 2.318 132 E HA 0.093 4.443 4.350 0.000 0.000 0.193 132 E C 1.306 177.911 176.600 0.008 0.000 0.998 132 E CA 0.429 56.835 56.400 0.010 0.000 0.859 132 E CB 0.331 30.037 29.700 0.011 0.000 0.812 132 E HN 0.467 nan 8.360 nan 0.000 0.492 133 G N 1.220 110.025 108.800 0.008 0.000 2.428 133 G HA2 -0.186 3.775 3.960 0.000 0.000 0.199 133 G HA3 -0.186 3.775 3.960 0.000 0.000 0.199 133 G C 0.114 175.018 174.900 0.006 0.000 1.005 133 G CA -0.501 44.603 45.100 0.006 0.000 0.671 133 G HN -0.001 nan 8.290 nan 0.000 0.485 134 K N 2.052 122.456 120.400 0.007 0.000 2.440 134 K HA 0.319 4.639 4.320 0.000 0.000 0.270 134 K C -2.161 174.444 176.600 0.008 0.000 0.980 134 K CA -0.470 55.821 56.287 0.007 0.000 0.953 134 K CB 0.766 33.272 32.500 0.009 0.000 0.925 134 K HN 0.337 nan 8.250 nan 0.000 0.497 135 P HA 0.073 nan 4.420 nan 0.000 0.284 135 P C 0.418 177.723 177.300 0.008 0.000 1.292 135 P CA -0.295 62.809 63.100 0.007 0.000 0.800 135 P CB 0.740 32.443 31.700 0.005 0.000 1.188 136 Q N 0.702 120.506 119.800 0.008 0.000 1.803 136 Q HA -0.268 4.072 4.340 0.000 0.000 0.284 136 Q C 2.230 178.236 176.000 0.010 0.000 1.004 136 Q CA 2.647 58.456 55.803 0.009 0.000 0.889 136 Q CB -1.317 27.425 28.738 0.007 0.000 0.949 136 Q HN 0.457 nan 8.270 nan 0.000 0.418 137 Q N 0.008 119.813 119.800 0.009 0.000 2.250 137 Q HA -0.280 4.060 4.340 0.000 0.000 0.218 137 Q C 1.818 177.824 176.000 0.011 0.000 1.021 137 Q CA 2.257 58.065 55.803 0.009 0.000 0.933 137 Q CB -1.230 27.512 28.738 0.007 0.000 0.993 137 Q HN 0.498 nan 8.270 nan 0.000 0.415 138 I N 1.958 122.534 120.570 0.010 0.000 2.060 138 I HA -0.173 3.998 4.170 0.000 0.000 0.233 138 I C 2.744 178.870 176.117 0.015 0.000 1.054 138 I CA 1.300 62.606 61.300 0.010 0.000 1.318 138 I CB -1.846 36.159 38.000 0.009 0.000 1.054 138 I HN 0.337 nan 8.210 nan 0.000 0.395 139 A N -0.128 122.703 122.820 0.019 0.000 1.971 139 A HA -0.316 4.004 4.320 0.000 0.000 0.222 139 A C 2.266 179.873 177.584 0.037 0.000 1.182 139 A CA 2.375 54.430 52.037 0.030 0.000 0.649 139 A CB -0.871 18.146 19.000 0.030 0.000 0.818 139 A HN 0.513 nan 8.150 nan 0.000 0.458 140 E N -0.615 119.602 120.200 0.028 0.000 2.023 140 E HA -0.207 4.143 4.350 0.000 0.000 0.196 140 E C 2.095 178.714 176.600 0.031 0.000 1.003 140 E CA 1.890 58.308 56.400 0.029 0.000 0.809 140 E CB -0.147 29.564 29.700 0.019 0.000 0.755 140 E HN 0.560 nan 8.360 nan 0.000 0.449 141 K N -0.085 120.328 120.400 0.021 0.000 2.009 141 K HA -0.174 4.146 4.320 0.000 0.000 0.210 141 K C 1.900 178.509 176.600 0.015 0.000 1.049 141 K CA 1.425 57.722 56.287 0.016 0.000 0.929 141 K CB -0.378 32.127 32.500 0.010 0.000 0.714 141 K HN 0.038 nan 8.250 nan 0.000 0.440 142 I N 0.816 121.392 120.570 0.011 0.000 2.087 142 I HA -0.347 3.823 4.170 0.000 0.000 0.240 142 I C 2.182 178.298 176.117 -0.002 0.000 1.054 142 I CA 1.924 63.221 61.300 -0.005 0.000 1.311 142 I CB -0.739 37.260 38.000 -0.002 0.000 1.024 142 I HN 0.253 nan 8.210 nan 0.000 0.402 143 A N -0.595 122.259 122.820 0.056 0.000 1.997 143 A HA -0.306 4.014 4.320 0.000 0.000 0.221 143 A C 2.240 179.894 177.584 0.116 0.000 1.172 143 A CA 2.188 54.314 52.037 0.150 0.000 0.645 143 A CB -0.778 18.331 19.000 0.183 0.000 0.813 143 A HN 0.541 nan 8.150 nan 0.000 0.454 144 E N -0.958 119.279 120.200 0.061 0.000 2.017 144 E HA -0.085 4.265 4.350 0.000 0.000 0.193 144 E C 2.249 178.869 176.600 0.033 0.000 0.997 144 E CA 1.030 57.460 56.400 0.050 0.000 0.804 144 E CB -0.444 29.274 29.700 0.031 0.000 0.757 144 E HN 0.575 nan 8.360 nan 0.000 0.448 145 G N 0.786 109.587 108.800 0.001 0.000 2.418 145 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 145 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 145 G C 1.596 176.461 174.900 -0.059 0.000 1.158 145 G CA 0.361 45.449 45.100 -0.021 0.000 0.771 145 G HN 0.016 nan 8.290 nan 0.000 0.545 146 R N -0.089 120.323 120.500 -0.146 0.000 2.105 146 R HA 0.085 4.425 4.340 0.000 0.000 0.239 146 R C 2.581 178.761 176.300 -0.201 0.000 1.135 146 R CA 0.578 56.443 56.100 -0.392 0.000 0.967 146 R CB -0.855 28.866 30.300 -0.965 0.000 0.861 146 R HN 0.382 nan 8.270 nan 0.000 0.442 147 L N 0.470 121.737 121.223 0.073 0.000 2.023 147 L HA -0.173 4.167 4.340 0.000 0.000 0.205 147 L C 2.592 179.584 176.870 0.203 0.000 1.073 147 L CA 1.386 56.386 54.840 0.266 0.000 0.745 147 L CB -0.433 41.762 42.059 0.227 0.000 0.900 147 L HN 0.161 nan 8.230 nan 0.000 0.435 148 K N 0.665 121.130 120.400 0.108 0.000 2.034 148 K HA -0.299 4.021 4.320 0.000 0.000 0.214 148 K C 2.190 178.836 176.600 0.076 0.000 1.051 148 K CA 2.010 58.344 56.287 0.077 0.000 0.931 148 K CB -0.118 32.406 32.500 0.041 0.000 0.715 148 K HN 0.046 nan 8.250 nan 0.000 0.446 149 K N -0.586 119.847 120.400 0.054 0.000 2.032 149 K HA -0.246 4.075 4.320 0.000 0.000 0.209 149 K C 2.223 178.879 176.600 0.093 0.000 1.048 149 K CA 1.829 58.140 56.287 0.041 0.000 0.927 149 K CB -0.375 32.122 32.500 -0.005 0.000 0.712 149 K HN 0.277 nan 8.250 nan 0.000 0.441 150 Y N 1.572 121.888 120.300 0.026 0.000 2.128 150 Y HA -0.241 4.310 4.550 0.000 0.000 0.284 150 Y C 1.728 177.678 175.900 0.083 0.000 1.154 150 Y CA 1.735 59.885 58.100 0.083 0.000 1.149 150 Y CB -0.317 38.245 38.460 0.170 0.000 0.976 150 Y HN 0.023 nan 8.280 nan 0.000 0.505 151 L N 0.076 121.336 121.223 0.061 0.000 2.131 151 L HA -0.202 4.138 4.340 0.000 0.000 0.210 151 L C 2.177 179.014 176.870 -0.055 0.000 1.092 151 L CA 1.622 56.437 54.840 -0.042 0.000 0.759 151 L CB -0.655 41.437 42.059 0.054 0.000 0.903 151 L HN 0.312 nan 8.230 nan 0.000 0.435 152 E N 0.139 120.329 120.200 -0.016 0.000 2.409 152 E HA -0.175 4.175 4.350 0.000 0.000 0.198 152 E C 1.569 178.153 176.600 -0.026 0.000 1.024 152 E CA 0.799 57.195 56.400 -0.006 0.000 0.861 152 E CB 0.089 29.794 29.700 0.009 0.000 0.788 152 E HN 0.660 nan 8.360 nan 0.000 0.521 153 E N 0.373 120.524 120.200 -0.080 0.000 2.110 153 E HA -0.071 4.279 4.350 0.000 0.000 0.193 153 E C 2.333 178.869 176.600 -0.107 0.000 0.950 153 E CA 0.887 57.233 56.400 -0.090 0.000 0.840 153 E CB 0.196 29.839 29.700 -0.094 0.000 0.809 153 E HN 0.164 nan 8.360 nan 0.000 0.465 154 V N -0.612 119.176 119.914 -0.210 0.000 2.878 154 V HA 0.099 4.219 4.120 0.000 0.000 0.250 154 V C 0.910 177.054 176.094 0.083 0.000 1.075 154 V CA 0.057 62.302 62.300 -0.092 0.000 1.096 154 V CB 0.184 31.893 31.823 -0.191 0.000 0.724 154 V HN -0.127 nan 8.190 nan 0.000 0.467 155 V N 2.420 122.358 119.914 0.040 0.000 2.385 155 V HA 0.255 4.375 4.120 0.000 0.000 0.269 155 V C 1.225 177.370 176.094 0.086 0.000 1.043 155 V CA 0.004 62.372 62.300 0.114 0.000 0.906 155 V CB 0.956 32.813 31.823 0.057 0.000 0.995 155 V HN 0.511 nan 8.190 nan 0.000 0.467 156 L N 6.266 127.555 121.223 0.110 0.000 2.021 156 L HA -0.168 4.172 4.340 0.000 0.000 0.215 156 L C 1.954 178.829 176.870 0.007 0.000 1.074 156 L CA 2.251 57.112 54.840 0.035 0.000 0.760 156 L CB -0.460 41.587 42.059 -0.020 0.000 0.889 156 L HN 0.507 nan 8.230 nan 0.000 0.433 157 L N -0.188 121.049 121.223 0.022 0.000 2.046 157 L HA -0.145 4.195 4.340 0.000 0.000 0.208 157 L C 2.521 179.383 176.870 -0.013 0.000 1.077 157 L CA 1.557 56.391 54.840 -0.011 0.000 0.747 157 L CB -1.629 40.436 42.059 0.010 0.000 0.896 157 L HN 0.424 nan 8.230 nan 0.000 0.432 158 E N -0.455 119.752 120.200 0.011 0.000 2.502 158 E HA -0.023 4.328 4.350 0.000 0.000 0.194 158 E C 0.678 177.293 176.600 0.025 0.000 1.062 158 E CA -0.009 56.398 56.400 0.013 0.000 0.867 158 E CB -0.041 29.668 29.700 0.015 0.000 0.888 158 E HN 0.569 nan 8.360 nan 0.000 0.510 159 Q N 2.152 121.978 119.800 0.044 0.000 2.352 159 Q HA 0.127 4.468 4.340 0.000 0.000 0.260 159 Q C -2.209 173.861 176.000 0.117 0.000 0.976 159 Q CA -1.790 54.071 55.803 0.097 0.000 0.881 159 Q CB 0.671 29.534 28.738 0.208 0.000 1.235 159 Q HN -0.024 nan 8.270 nan 0.000 0.419 160 P HA -0.046 nan 4.420 nan 0.000 0.276 160 P C -0.661 176.775 177.300 0.228 0.000 1.264 160 P CA -0.213 62.962 63.100 0.126 0.000 0.769 160 P CB 0.125 31.866 31.700 0.069 0.000 0.840 161 F N 5.161 125.120 119.950 0.014 0.000 2.579 161 F HA -0.132 4.395 4.527 0.000 0.000 0.397 161 F C 1.550 177.409 175.800 0.098 0.000 1.027 161 F CA 0.094 58.099 58.000 0.007 0.000 1.217 161 F CB 0.350 39.306 39.000 -0.072 0.000 0.986 161 F HN 0.149 nan 8.300 nan 0.000 0.551 162 V N 6.496 126.234 119.914 -0.293 0.000 2.828 162 V HA -0.225 3.895 4.120 0.000 0.000 0.260 162 V C 1.808 177.475 176.094 -0.711 0.000 1.101 162 V CA 2.026 64.054 62.300 -0.453 0.000 1.123 162 V CB -0.514 31.120 31.823 -0.315 0.000 0.704 162 V HN 0.727 nan 8.190 nan 0.000 0.493 163 K N -0.621 118.951 120.400 -1.381 0.000 2.387 163 K HA 0.181 4.501 4.320 0.000 0.000 0.203 163 K C -0.211 176.211 176.600 -0.297 0.000 1.030 163 K CA 0.177 56.033 56.287 -0.718 0.000 1.099 163 K CB 0.611 32.769 32.500 -0.569 0.000 0.863 163 K HN 0.290 nan 8.250 nan 0.000 0.529 164 D N 1.208 121.481 120.400 -0.212 0.000 2.684 164 D HA -0.045 4.595 4.640 0.000 0.000 0.233 164 D C 0.145 176.485 176.300 0.067 0.000 1.374 164 D CA -0.131 53.892 54.000 0.039 0.000 0.906 164 D CB 0.266 41.185 40.800 0.200 0.000 1.526 164 D HN 0.067 nan 8.370 nan 0.000 0.518 165 D N 0.879 121.279 120.400 -0.000 0.000 2.357 165 D HA -0.208 4.433 4.640 0.000 0.000 0.216 165 D C 1.565 177.888 176.300 0.038 0.000 0.973 165 D CA 1.355 55.366 54.000 0.018 0.000 0.912 165 D CB -0.328 40.465 40.800 -0.011 0.000 0.900 165 D HN 0.481 nan 8.370 nan 0.000 0.501 166 K N 0.842 121.268 120.400 0.043 0.000 2.296 166 K HA 0.184 4.505 4.320 0.000 0.000 0.200 166 K C 1.401 178.027 176.600 0.043 0.000 1.048 166 K CA 0.993 57.301 56.287 0.036 0.000 0.966 166 K CB -0.615 31.902 32.500 0.028 0.000 0.754 166 K HN 0.381 nan 8.250 nan 0.000 0.466 167 V N -1.165 118.793 119.914 0.073 0.000 2.680 167 V HA 0.590 4.710 4.120 0.000 0.000 0.309 167 V C -0.808 175.323 176.094 0.063 0.000 1.052 167 V CA -1.432 60.899 62.300 0.051 0.000 0.908 167 V CB 1.728 33.569 31.823 0.030 0.000 1.001 167 V HN 0.276 nan 8.190 nan 0.000 0.431 168 K N 3.058 123.468 120.400 0.016 0.000 2.185 168 K HA 0.427 4.747 4.320 0.000 0.000 0.271 168 K C 1.039 177.605 176.600 -0.057 0.000 1.013 168 K CA -0.257 56.032 56.287 0.005 0.000 0.943 168 K CB 1.818 34.315 32.500 -0.005 0.000 0.998 168 K HN 0.629 nan 8.250 nan 0.000 0.468 169 V N 3.707 123.567 119.914 -0.091 0.000 2.233 169 V HA -0.420 3.700 4.120 0.000 0.000 0.252 169 V C 2.316 178.298 176.094 -0.186 0.000 1.063 169 V CA 2.342 64.509 62.300 -0.221 0.000 1.032 169 V CB -0.789 30.870 31.823 -0.274 0.000 0.645 169 V HN 0.920 nan 8.190 nan 0.000 0.446 170 K N 0.318 120.650 120.400 -0.113 0.000 2.077 170 K HA -0.336 3.985 4.320 0.000 0.000 0.213 170 K C 1.894 178.437 176.600 -0.095 0.000 1.051 170 K CA 2.541 58.777 56.287 -0.085 0.000 0.929 170 K CB -0.679 31.793 32.500 -0.046 0.000 0.715 170 K HN 0.575 nan 8.250 nan 0.000 0.451 171 E N 0.723 120.868 120.200 -0.091 0.000 2.058 171 E HA -0.185 4.165 4.350 0.000 0.000 0.194 171 E C 2.065 178.588 176.600 -0.128 0.000 0.997 171 E CA 1.157 57.505 56.400 -0.087 0.000 0.801 171 E CB -0.195 29.465 29.700 -0.067 0.000 0.746 171 E HN 0.233 nan 8.360 nan 0.000 0.450 172 L N 1.334 122.434 121.223 -0.206 0.000 2.043 172 L HA -0.208 4.132 4.340 0.000 0.000 0.212 172 L C 1.953 178.692 176.870 -0.218 0.000 1.075 172 L CA 1.629 56.293 54.840 -0.293 0.000 0.752 172 L CB -0.456 41.263 42.059 -0.567 0.000 0.891 172 L HN 0.146 nan 8.230 nan 0.000 0.432 173 I N -0.930 119.528 120.570 -0.185 0.000 2.163 173 I HA -0.333 3.837 4.170 0.000 0.000 0.240 173 I C 2.576 178.648 176.117 -0.075 0.000 1.081 173 I CA 1.400 62.626 61.300 -0.124 0.000 1.353 173 I CB -0.319 37.621 38.000 -0.100 0.000 1.054 173 I HN 0.356 nan 8.210 nan 0.000 0.407 174 Q N 0.082 119.842 119.800 -0.066 0.000 2.096 174 Q HA -0.332 4.008 4.340 0.000 0.000 0.208 174 Q C 2.247 178.221 176.000 -0.042 0.000 0.993 174 Q CA 1.864 57.641 55.803 -0.042 0.000 0.862 174 Q CB -0.263 28.451 28.738 -0.041 0.000 0.915 174 Q HN 0.341 nan 8.270 nan 0.000 0.416 175 Q N 0.162 119.926 119.800 -0.060 0.000 2.096 175 Q HA -0.211 4.129 4.340 0.000 0.000 0.208 175 Q C 1.956 177.932 176.000 -0.041 0.000 0.993 175 Q CA 2.106 57.876 55.803 -0.054 0.000 0.862 175 Q CB -0.667 28.027 28.738 -0.074 0.000 0.915 175 Q HN 0.455 nan 8.270 nan 0.000 0.416 176 A N 0.070 122.862 122.820 -0.046 0.000 1.858 176 A HA -0.183 4.137 4.320 0.000 0.000 0.216 176 A C 2.195 179.785 177.584 0.010 0.000 1.190 176 A CA 1.606 53.634 52.037 -0.016 0.000 0.617 176 A CB -0.918 18.073 19.000 -0.015 0.000 0.827 176 A HN 0.439 nan 8.150 nan 0.000 0.443 177 I N -0.091 120.485 120.570 0.010 0.000 2.145 177 I HA -0.401 3.769 4.170 0.000 0.000 0.244 177 I C 2.987 179.108 176.117 0.007 0.000 1.075 177 I CA 1.318 62.629 61.300 0.019 0.000 1.332 177 I CB -0.477 37.530 38.000 0.011 0.000 1.033 177 I HN 0.414 nan 8.210 nan 0.000 0.410 178 A N 1.604 124.421 122.820 -0.005 0.000 1.859 178 A HA -0.266 4.054 4.320 0.000 0.000 0.217 178 A C 2.253 179.834 177.584 -0.006 0.000 1.198 178 A CA 2.300 54.331 52.037 -0.009 0.000 0.629 178 A CB -0.647 18.342 19.000 -0.017 0.000 0.830 178 A HN 0.511 nan 8.150 nan 0.000 0.446 179 K N -1.123 119.274 120.400 -0.005 0.000 2.283 179 K HA 0.017 4.337 4.320 0.000 0.000 0.202 179 K C 1.468 178.071 176.600 0.004 0.000 1.048 179 K CA 1.382 57.668 56.287 -0.002 0.000 0.948 179 K CB -0.212 32.288 32.500 -0.000 0.000 0.742 179 K HN 0.478 nan 8.250 nan 0.000 0.458 180 I N -0.307 120.270 120.570 0.012 0.000 2.899 180 I HA 0.080 4.250 4.170 0.000 0.000 0.257 180 I C 1.298 177.417 176.117 0.003 0.000 1.115 180 I CA 1.042 62.350 61.300 0.013 0.000 1.451 180 I CB 0.517 38.537 38.000 0.034 0.000 1.251 180 I HN 0.400 nan 8.210 nan 0.000 0.456 181 G N 0.854 109.657 108.800 0.005 0.000 2.148 181 G HA2 -0.169 3.792 3.960 0.000 0.000 0.203 181 G HA3 -0.169 3.792 3.960 0.000 0.000 0.203 181 G C 0.023 174.924 174.900 0.001 0.000 0.993 181 G CA -0.434 44.666 45.100 -0.001 0.000 0.661 181 G HN 0.353 nan 8.290 nan 0.000 0.518 182 E N 0.189 120.394 120.200 0.008 0.000 2.248 182 E HA 0.251 4.601 4.350 0.000 0.000 0.267 182 E C -0.242 176.372 176.600 0.024 0.000 0.877 182 E CA -0.882 55.522 56.400 0.007 0.000 0.759 182 E CB 1.439 31.133 29.700 -0.009 0.000 1.182 182 E HN 0.271 nan 8.360 nan 0.000 0.418 183 N N 3.571 122.284 118.700 0.022 0.000 2.412 183 N HA 0.023 4.763 4.740 0.000 0.000 0.254 183 N C -0.779 174.767 175.510 0.059 0.000 1.232 183 N CA 0.386 53.455 53.050 0.033 0.000 0.880 183 N CB 0.524 39.026 38.487 0.025 0.000 1.076 183 N HN 0.397 nan 8.380 nan 0.000 0.458 184 I N 3.495 124.111 120.570 0.076 0.000 2.436 184 I HA 0.301 4.471 4.170 0.000 0.000 0.289 184 I C -0.502 175.668 176.117 0.089 0.000 1.010 184 I CA -0.864 60.514 61.300 0.130 0.000 1.098 184 I CB 1.890 39.988 38.000 0.163 0.000 1.266 184 I HN 0.221 nan 8.210 nan 0.000 0.434 185 V N 6.512 126.488 119.914 0.103 0.000 2.914 185 V HA 0.407 4.527 4.120 0.000 0.000 0.314 185 V C -0.288 175.850 176.094 0.073 0.000 1.084 185 V CA -0.765 61.578 62.300 0.071 0.000 0.963 185 V CB 2.912 34.773 31.823 0.063 0.000 1.025 185 V HN 0.356 nan 8.190 nan 0.000 0.432 186 V N 3.823 123.774 119.914 0.061 0.000 2.288 186 V HA 0.288 4.408 4.120 0.000 0.000 0.266 186 V C 1.126 177.274 176.094 0.091 0.000 1.048 186 V CA -0.260 62.084 62.300 0.075 0.000 0.842 186 V CB 0.765 32.638 31.823 0.082 0.000 1.064 186 V HN 0.852 nan 8.190 nan 0.000 0.472 187 R N 4.216 124.764 120.500 0.079 0.000 2.066 187 R HA 0.028 4.368 4.340 0.000 0.000 0.232 187 R C 0.796 177.122 176.300 0.043 0.000 1.131 187 R CA 1.591 57.726 56.100 0.059 0.000 0.955 187 R CB 0.173 30.503 30.300 0.050 0.000 0.851 187 R HN 0.827 nan 8.270 nan 0.000 0.432 188 R N -2.337 118.199 120.500 0.060 0.000 2.765 188 R HA 0.298 4.638 4.340 0.000 0.000 0.277 188 R C -1.338 175.016 176.300 0.090 0.000 1.028 188 R CA -0.847 55.245 56.100 -0.013 0.000 0.860 188 R CB 0.607 30.864 30.300 -0.072 0.000 1.270 188 R HN 0.025 nan 8.270 nan 0.000 0.484 189 F N -1.484 118.470 119.950 0.007 0.000 2.629 189 F HA 0.892 5.419 4.527 0.000 0.000 0.316 189 F C -1.063 174.729 175.800 -0.014 0.000 1.081 189 F CA -1.507 56.492 58.000 -0.001 0.000 0.954 189 F CB 1.851 40.857 39.000 0.010 0.000 1.337 189 F HN 0.679 nan 8.300 nan 0.000 0.474 190 C N 2.082 121.524 119.300 0.237 0.000 2.608 190 C HA 0.785 5.245 4.460 0.000 0.000 0.325 190 C C -1.094 173.934 174.990 0.063 0.000 1.147 190 C CA -0.416 58.645 59.018 0.071 0.000 1.359 190 C CB 1.306 28.985 27.740 -0.101 0.000 1.912 190 C HN 1.068 nan 8.230 nan 0.000 0.466 191 R N 4.728 125.303 120.500 0.126 0.000 2.538 191 R HA 0.706 5.046 4.340 0.000 0.000 0.292 191 R C -2.023 174.503 176.300 0.377 0.000 1.008 191 R CA -0.392 55.797 56.100 0.148 0.000 0.896 191 R CB 0.937 31.341 30.300 0.175 0.000 1.187 191 R HN 0.564 nan 8.270 nan 0.000 0.440 192 F N 2.344 122.322 119.950 0.047 0.000 2.493 192 F HA 0.372 4.899 4.527 0.000 0.000 0.329 192 F C -0.049 175.761 175.800 0.018 0.000 1.126 192 F CA -1.225 56.791 58.000 0.027 0.000 0.937 192 F CB 2.034 41.047 39.000 0.023 0.000 1.146 192 F HN 0.544 nan 8.300 nan 0.000 0.442 193 E N 3.479 123.791 120.200 0.187 0.000 2.176 193 E HA 0.406 4.756 4.350 0.000 0.000 0.267 193 E C -1.153 175.480 176.600 0.054 0.000 0.893 193 E CA -1.057 55.399 56.400 0.093 0.000 0.761 193 E CB 1.668 31.401 29.700 0.054 0.000 1.133 193 E HN 0.511 nan 8.360 nan 0.000 0.409 194 L N 4.826 126.078 121.223 0.048 0.000 2.640 194 L HA 0.131 4.472 4.340 0.000 0.000 0.280 194 L C 1.015 177.886 176.870 0.001 0.000 1.229 194 L CA 2.101 56.954 54.840 0.021 0.000 0.919 194 L CB -0.055 42.017 42.059 0.023 0.000 1.168 194 L HN 0.846 nan 8.230 nan 0.000 0.496 195 G N 3.634 112.422 108.800 -0.020 0.000 2.371 195 G HA2 0.171 4.132 3.960 0.000 0.000 0.299 195 G HA3 0.171 4.132 3.960 0.000 0.000 0.299 195 G C 0.171 175.058 174.900 -0.022 0.000 1.014 195 G CA 0.638 45.723 45.100 -0.025 0.000 1.097 195 G HN 1.630 nan 8.290 nan 0.000 0.512 196 A N 0.000 122.801 122.820 -0.031 0.000 2.254 196 A HA 0.000 4.320 4.320 0.000 0.000 0.244 196 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 196 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 196 A HN 0.000 nan 8.150 nan 0.000 0.486