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 2obh_1_B DATA FIRST_RESID 26 DATA SEQUENCE TEEQKQEIRE AFDLFDADGT GTIDVKELKV AMRALGFEPK KEEIKKMISE DATA SEQUENCE IDKEGTGKMN FGDFLTVMTQ KMSEKDTKEE ILKAFKLFDD DETGKISFKN DATA SEQUENCE LKRVAKELGE NLTDEELQEM IDEADRDGDG EVSEQEFLRI MKK 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 26 T HA 0.000 nan 4.350 nan 0.000 0.228 26 T C 0.000 174.721 174.700 0.035 0.000 1.109 26 T CA 0.000 62.115 62.100 0.026 0.000 1.349 26 T CB 0.000 68.883 68.868 0.025 0.000 0.612 27 E N 2.025 122.245 120.200 0.033 0.000 2.122 27 E HA 0.090 4.444 4.350 0.006 0.000 0.190 27 E C 1.686 178.313 176.600 0.044 0.000 0.977 27 E CA 1.560 57.983 56.400 0.038 0.000 0.820 27 E CB 0.107 29.825 29.700 0.029 0.000 0.770 27 E HN 0.735 nan 8.360 nan 0.000 0.462 28 E N 0.197 120.420 120.200 0.038 0.000 2.110 28 E HA -0.205 4.149 4.350 0.006 0.000 0.193 28 E C 1.976 178.608 176.600 0.055 0.000 0.988 28 E CA 1.427 57.852 56.400 0.040 0.000 0.804 28 E CB -0.020 29.698 29.700 0.031 0.000 0.745 28 E HN 0.262 nan 8.360 nan 0.000 0.458 29 Q N -0.234 119.600 119.800 0.056 0.000 2.123 29 Q HA -0.101 4.242 4.340 0.006 0.000 0.199 29 Q C 2.049 178.108 176.000 0.099 0.000 0.966 29 Q CA 1.071 56.916 55.803 0.070 0.000 0.845 29 Q CB -0.007 28.765 28.738 0.057 0.000 0.907 29 Q HN 0.031 nan 8.270 nan 0.000 0.439 30 K N 0.353 120.812 120.400 0.097 0.000 2.057 30 K HA -0.204 4.119 4.320 0.006 0.000 0.207 30 K C 2.038 178.741 176.600 0.171 0.000 1.049 30 K CA 1.202 57.575 56.287 0.142 0.000 0.931 30 K CB 0.090 32.660 32.500 0.117 0.000 0.714 30 K HN 0.118 nan 8.250 nan 0.000 0.440 31 Q N 1.125 120.991 119.800 0.109 0.000 2.084 31 Q HA -0.178 4.166 4.340 0.006 0.000 0.202 31 Q C 1.836 177.902 176.000 0.109 0.000 0.978 31 Q CA 1.684 57.536 55.803 0.082 0.000 0.844 31 Q CB -0.187 28.582 28.738 0.052 0.000 0.898 31 Q HN 0.453 nan 8.270 nan 0.000 0.426 32 E N -0.481 119.791 120.200 0.121 0.000 2.077 32 E HA -0.158 4.195 4.350 0.006 0.000 0.193 32 E C 2.031 178.765 176.600 0.223 0.000 0.989 32 E CA 0.993 57.477 56.400 0.140 0.000 0.800 32 E CB -0.143 29.628 29.700 0.118 0.000 0.746 32 E HN 0.394 nan 8.360 nan 0.000 0.452 33 I N 0.501 121.232 120.570 0.269 0.000 2.226 33 I HA -0.242 3.931 4.170 0.006 0.000 0.245 33 I C 2.761 179.240 176.117 0.604 0.000 1.100 33 I CA 1.132 62.687 61.300 0.426 0.000 1.374 33 I CB -0.221 37.973 38.000 0.323 0.000 1.057 33 I HN 0.083 nan 8.210 nan 0.000 0.413 34 R N 1.512 122.251 120.500 0.398 0.000 2.081 34 R HA -0.193 4.151 4.340 0.006 0.000 0.235 34 R C 2.007 178.406 176.300 0.165 0.000 1.131 34 R CA 1.728 57.877 56.100 0.081 0.000 0.960 34 R CB -0.307 29.864 30.300 -0.214 0.000 0.856 34 R HN 0.348 nan 8.270 nan 0.000 0.436 35 E N -0.384 119.911 120.200 0.158 0.000 2.110 35 E HA -0.155 4.199 4.350 0.006 0.000 0.193 35 E C 1.921 178.624 176.600 0.171 0.000 0.988 35 E CA 1.214 57.688 56.400 0.123 0.000 0.804 35 E CB -0.153 29.601 29.700 0.089 0.000 0.745 35 E HN 0.528 nan 8.360 nan 0.000 0.458 36 A N 0.801 123.796 122.820 0.290 0.000 1.898 36 A HA -0.168 4.156 4.320 0.006 0.000 0.216 36 A C 1.953 179.764 177.584 0.378 0.000 1.181 36 A CA 0.903 53.150 52.037 0.350 0.000 0.620 36 A CB -0.687 18.604 19.000 0.485 0.000 0.819 36 A HN 0.324 nan 8.150 nan 0.000 0.442 37 F N 1.353 121.431 119.950 0.213 0.000 2.069 37 F HA -0.224 4.305 4.527 0.004 0.000 0.298 37 F C 1.715 177.563 175.800 0.079 0.000 1.113 37 F CA 2.275 60.272 58.000 -0.005 0.000 1.214 37 F CB -0.179 38.908 39.000 0.145 0.000 0.978 37 F HN 0.233 nan 8.300 nan 0.000 0.474 38 D N 0.512 121.044 120.400 0.220 0.000 2.218 38 D HA -0.159 4.484 4.640 0.006 0.000 0.204 38 D C 2.406 178.642 176.300 -0.106 0.000 0.976 38 D CA 1.039 55.074 54.000 0.058 0.000 0.853 38 D CB -0.450 40.387 40.800 0.062 0.000 0.939 38 D HN 0.350 nan 8.370 nan 0.000 0.481 39 L N -0.657 120.451 121.223 -0.192 0.000 2.129 39 L HA -0.186 4.158 4.340 0.006 0.000 0.212 39 L C 1.467 177.925 176.870 -0.687 0.000 1.087 39 L CA 1.051 55.591 54.840 -0.501 0.000 0.757 39 L CB -0.395 41.200 42.059 -0.772 0.000 0.896 39 L HN 0.032 nan 8.230 nan 0.000 0.434 40 F N -1.730 118.082 119.950 -0.231 0.000 2.664 40 F HA 0.124 4.652 4.527 0.002 0.000 0.303 40 F C 0.636 176.259 175.800 -0.295 0.000 1.092 40 F CA -0.292 57.550 58.000 -0.264 0.000 1.305 40 F CB 0.075 38.875 39.000 -0.334 0.000 1.054 40 F HN -0.073 nan 8.300 nan 0.000 0.565 41 D N 0.332 120.633 120.400 -0.165 0.000 2.749 41 D HA 0.387 5.031 4.640 0.006 0.000 0.338 41 D C 1.213 177.471 176.300 -0.071 0.000 1.236 41 D CA -0.007 53.916 54.000 -0.128 0.000 0.845 41 D CB 0.504 41.217 40.800 -0.146 0.000 1.080 41 D HN 0.092 nan 8.370 nan 0.000 0.497 42 A N 1.063 123.838 122.820 -0.074 0.000 2.067 42 A HA -0.113 4.211 4.320 0.006 0.000 0.219 42 A C 1.627 179.190 177.584 -0.035 0.000 1.158 42 A CA 1.324 53.324 52.037 -0.061 0.000 0.661 42 A CB -0.097 18.863 19.000 -0.068 0.000 0.801 42 A HN 0.453 nan 8.150 nan 0.000 0.452 43 D N -1.627 118.757 120.400 -0.026 0.000 2.349 43 D HA 0.209 4.852 4.640 0.006 0.000 0.215 43 D C 1.127 177.427 176.300 -0.001 0.000 1.016 43 D CA 0.749 54.741 54.000 -0.013 0.000 0.870 43 D CB -0.813 39.981 40.800 -0.010 0.000 0.917 43 D HN 0.748 nan 8.370 nan 0.000 0.524 44 G N 0.935 109.738 108.800 0.006 0.000 2.225 44 G HA2 -0.317 3.647 3.960 0.006 0.000 0.264 44 G HA3 -0.317 3.647 3.960 0.006 0.000 0.264 44 G C 0.905 175.829 174.900 0.039 0.000 1.060 44 G CA 0.919 46.035 45.100 0.025 0.000 0.833 44 G HN 0.575 nan 8.290 nan 0.000 0.498 45 T N -3.137 111.443 114.554 0.043 0.000 3.088 45 T HA 0.389 4.743 4.350 0.006 0.000 0.259 45 T C 2.441 177.196 174.700 0.092 0.000 1.122 45 T CA 1.511 63.642 62.100 0.053 0.000 1.095 45 T CB 0.179 69.070 68.868 0.039 0.000 0.930 45 T HN 2.202 nan 8.240 nan 0.000 0.508 46 G N 1.286 110.173 108.800 0.146 0.000 2.179 46 G HA2 -0.218 3.745 3.960 0.006 0.000 0.260 46 G HA3 -0.218 3.745 3.960 0.006 0.000 0.260 46 G C 0.257 175.363 174.900 0.344 0.000 0.977 46 G CA 0.631 45.870 45.100 0.232 0.000 0.641 46 G HN 1.363 nan 8.290 nan 0.000 0.533 47 T N -1.609 113.097 114.554 0.253 0.000 2.903 47 T HA 0.766 5.120 4.350 0.006 0.000 0.299 47 T C -0.198 174.500 174.700 -0.002 0.000 1.093 47 T CA -0.352 61.890 62.100 0.237 0.000 1.002 47 T CB 2.778 71.724 68.868 0.128 0.000 1.127 47 T HN 1.451 nan 8.240 nan 0.000 0.488 48 I N -1.463 119.034 120.570 -0.121 0.000 2.892 48 I HA 0.688 4.861 4.170 0.006 0.000 0.306 48 I C -1.230 174.804 176.117 -0.138 0.000 1.078 48 I CA -1.216 59.925 61.300 -0.265 0.000 1.032 48 I CB 1.928 39.559 38.000 -0.615 0.000 1.229 48 I HN 0.382 nan 8.210 nan 0.000 0.435 49 D N 3.133 123.459 120.400 -0.123 0.000 2.425 49 D HA 0.007 4.651 4.640 0.006 0.000 0.247 49 D C 1.062 177.295 176.300 -0.113 0.000 1.147 49 D CA 0.037 53.986 54.000 -0.086 0.000 0.879 49 D CB 2.178 42.939 40.800 -0.066 0.000 1.179 49 D HN 0.499 nan 8.370 nan 0.000 0.456 50 V N 4.065 123.940 119.914 -0.065 0.000 2.688 50 V HA -0.263 3.861 4.120 0.006 0.000 0.256 50 V C 2.198 178.245 176.094 -0.079 0.000 1.084 50 V CA 2.010 64.276 62.300 -0.056 0.000 1.103 50 V CB -0.362 31.450 31.823 -0.018 0.000 0.688 50 V HN 0.616 nan 8.190 nan 0.000 0.480 51 K N -0.782 119.571 120.400 -0.078 0.000 2.362 51 K HA -0.135 4.189 4.320 0.006 0.000 0.200 51 K C 1.345 177.873 176.600 -0.120 0.000 1.046 51 K CA 1.384 57.626 56.287 -0.075 0.000 0.952 51 K CB -0.252 32.218 32.500 -0.049 0.000 0.753 51 K HN 0.388 nan 8.250 nan 0.000 0.466 52 E N 1.148 121.222 120.200 -0.210 0.000 2.511 52 E HA -0.060 4.294 4.350 0.006 0.000 0.196 52 E C 1.636 177.975 176.600 -0.435 0.000 1.066 52 E CA 0.092 56.255 56.400 -0.395 0.000 0.871 52 E CB -0.117 29.167 29.700 -0.693 0.000 0.863 52 E HN 0.271 nan 8.360 nan 0.000 0.520 53 L N 1.663 122.750 121.223 -0.227 0.000 2.012 53 L HA -0.200 4.144 4.340 0.006 0.000 0.210 53 L C 2.240 179.071 176.870 -0.064 0.000 1.073 53 L CA 1.927 56.703 54.840 -0.107 0.000 0.748 53 L CB -0.322 41.721 42.059 -0.026 0.000 0.891 53 L HN -0.038 nan 8.230 nan 0.000 0.431 54 K N -1.073 119.292 120.400 -0.059 0.000 2.032 54 K HA -0.163 4.160 4.320 0.006 0.000 0.209 54 K C 1.865 178.477 176.600 0.021 0.000 1.048 54 K CA 2.111 58.394 56.287 -0.007 0.000 0.927 54 K CB -0.170 32.328 32.500 -0.002 0.000 0.712 54 K HN 0.312 nan 8.250 nan 0.000 0.441 55 V N 1.113 121.016 119.914 -0.019 0.000 2.427 55 V HA -0.190 3.934 4.120 0.006 0.000 0.248 55 V C 2.416 178.598 176.094 0.147 0.000 1.051 55 V CA 1.799 64.148 62.300 0.081 0.000 1.048 55 V CB -0.578 31.340 31.823 0.160 0.000 0.666 55 V HN 0.483 nan 8.190 nan 0.000 0.456 56 A N -0.455 122.307 122.820 -0.096 0.000 1.902 56 A HA -0.235 4.089 4.320 0.006 0.000 0.217 56 A C 2.261 180.043 177.584 0.331 0.000 1.181 56 A CA 2.188 54.294 52.037 0.114 0.000 0.623 56 A CB -0.454 18.447 19.000 -0.165 0.000 0.818 56 A HN 0.483 nan 8.150 nan 0.000 0.443 57 M N -1.449 118.296 119.600 0.241 0.000 2.132 57 M HA -0.128 4.356 4.480 0.006 0.000 0.263 57 M C 2.432 178.941 176.300 0.349 0.000 1.065 57 M CA 1.400 56.867 55.300 0.278 0.000 1.122 57 M CB -0.328 32.343 32.600 0.117 0.000 1.365 57 M HN 0.367 nan 8.290 nan 0.000 0.411 58 R N 0.266 120.907 120.500 0.236 0.000 2.083 58 R HA -0.143 4.201 4.340 0.006 0.000 0.237 58 R C 2.321 178.732 176.300 0.185 0.000 1.137 58 R CA 1.687 57.901 56.100 0.190 0.000 0.951 58 R CB -0.649 29.736 30.300 0.140 0.000 0.851 58 R HN 0.389 nan 8.270 nan 0.000 0.434 59 A N 0.933 123.888 122.820 0.226 0.000 1.986 59 A HA -0.156 4.168 4.320 0.006 0.000 0.220 59 A C 1.975 179.674 177.584 0.191 0.000 1.171 59 A CA 1.353 53.515 52.037 0.208 0.000 0.640 59 A CB -0.460 18.704 19.000 0.273 0.000 0.811 59 A HN 0.243 nan 8.150 nan 0.000 0.451 60 L N -1.597 119.779 121.223 0.254 0.000 2.591 60 L HA 0.228 4.572 4.340 0.006 0.000 0.228 60 L C 1.555 178.430 176.870 0.009 0.000 1.133 60 L CA 0.487 55.460 54.840 0.222 0.000 0.880 60 L CB -0.079 42.225 42.059 0.408 0.000 1.033 60 L HN 0.602 nan 8.230 nan 0.000 0.450 61 G N -0.515 108.282 108.800 -0.005 0.000 2.141 61 G HA2 -0.267 3.697 3.960 0.006 0.000 0.231 61 G HA3 -0.267 3.697 3.960 0.006 0.000 0.231 61 G C 0.031 174.757 174.900 -0.291 0.000 0.984 61 G CA -0.529 44.476 45.100 -0.159 0.000 0.660 61 G HN 0.157 nan 8.290 nan 0.000 0.525 62 F N 0.176 120.149 119.950 0.039 0.000 2.377 62 F HA 0.671 5.204 4.527 0.010 0.000 0.328 62 F C 0.824 176.641 175.800 0.027 0.000 1.094 62 F CA -0.693 57.322 58.000 0.026 0.000 1.093 62 F CB 1.524 40.536 39.000 0.019 0.000 1.214 62 F HN 0.003 nan 8.300 nan 0.000 0.518 63 E N 3.321 123.642 120.200 0.202 0.000 2.873 63 E HA 0.307 4.661 4.350 0.006 0.000 0.232 63 E C -2.670 173.995 176.600 0.108 0.000 1.123 63 E CA -2.236 54.240 56.400 0.126 0.000 0.809 63 E CB 0.284 30.029 29.700 0.074 0.000 1.366 63 E HN 0.153 nan 8.360 nan 0.000 0.400 64 P HA 0.156 nan 4.420 nan 0.000 0.275 64 P C -0.641 176.680 177.300 0.035 0.000 1.227 64 P CA -0.324 62.810 63.100 0.057 0.000 0.781 64 P CB 1.121 32.834 31.700 0.021 0.000 0.906 65 K N 1.406 121.819 120.400 0.022 0.000 2.138 65 K HA 0.145 4.468 4.320 0.006 0.000 0.251 65 K C 1.603 178.206 176.600 0.006 0.000 1.015 65 K CA -0.552 55.743 56.287 0.014 0.000 0.917 65 K CB 0.656 33.162 32.500 0.010 0.000 1.021 65 K HN 0.255 nan 8.250 nan 0.000 0.485 66 K N 1.519 121.922 120.400 0.004 0.000 2.034 66 K HA -0.251 4.073 4.320 0.006 0.000 0.214 66 K C 1.715 178.312 176.600 -0.005 0.000 1.051 66 K CA 1.996 58.283 56.287 0.000 0.000 0.931 66 K CB -0.039 32.462 32.500 0.001 0.000 0.715 66 K HN 0.600 nan 8.250 nan 0.000 0.446 67 E N 1.253 121.449 120.200 -0.005 0.000 2.110 67 E HA -0.220 4.134 4.350 0.006 0.000 0.193 67 E C 1.710 178.302 176.600 -0.013 0.000 0.988 67 E CA 1.326 57.721 56.400 -0.009 0.000 0.804 67 E CB -0.366 29.329 29.700 -0.008 0.000 0.745 67 E HN 0.504 nan 8.360 nan 0.000 0.458 68 E N 1.056 121.247 120.200 -0.014 0.000 2.051 68 E HA -0.107 4.247 4.350 0.006 0.000 0.192 68 E C 2.421 179.003 176.600 -0.029 0.000 0.991 68 E CA 1.063 57.449 56.400 -0.023 0.000 0.799 68 E CB -0.309 29.379 29.700 -0.021 0.000 0.748 68 E HN 0.247 nan 8.360 nan 0.000 0.449 69 I N 1.510 122.067 120.570 -0.022 0.000 2.127 69 I HA -0.312 3.862 4.170 0.006 0.000 0.241 69 I C 2.673 178.777 176.117 -0.022 0.000 1.075 69 I CA 1.293 62.579 61.300 -0.023 0.000 1.334 69 I CB -0.283 37.707 38.000 -0.015 0.000 1.040 69 I HN 0.034 nan 8.210 nan 0.000 0.405 70 K N 1.564 121.954 120.400 -0.017 0.000 2.034 70 K HA -0.319 4.005 4.320 0.006 0.000 0.214 70 K C 2.243 178.832 176.600 -0.019 0.000 1.051 70 K CA 2.337 58.614 56.287 -0.016 0.000 0.931 70 K CB -0.186 32.306 32.500 -0.013 0.000 0.715 70 K HN 0.175 nan 8.250 nan 0.000 0.446 71 K N 0.265 120.652 120.400 -0.021 0.000 2.057 71 K HA -0.168 4.156 4.320 0.006 0.000 0.207 71 K C 2.121 178.703 176.600 -0.030 0.000 1.049 71 K CA 1.929 58.202 56.287 -0.024 0.000 0.931 71 K CB -0.112 32.372 32.500 -0.026 0.000 0.714 71 K HN 0.187 nan 8.250 nan 0.000 0.440 72 M N 0.588 120.166 119.600 -0.036 0.000 2.086 72 M HA -0.124 4.360 4.480 0.006 0.000 0.261 72 M C 2.233 178.516 176.300 -0.029 0.000 1.067 72 M CA 1.537 56.812 55.300 -0.043 0.000 1.116 72 M CB -0.289 32.275 32.600 -0.059 0.000 1.348 72 M HN 0.162 nan 8.290 nan 0.000 0.407 73 I N 0.237 120.793 120.570 -0.023 0.000 2.226 73 I HA -0.290 3.884 4.170 0.006 0.000 0.245 73 I C 2.753 178.862 176.117 -0.014 0.000 1.100 73 I CA 1.706 62.997 61.300 -0.016 0.000 1.374 73 I CB -0.563 37.427 38.000 -0.017 0.000 1.057 73 I HN 0.408 nan 8.210 nan 0.000 0.413 74 S N 0.412 116.103 115.700 -0.016 0.000 2.382 74 S HA -0.213 4.261 4.470 0.006 0.000 0.228 74 S C 1.776 176.367 174.600 -0.015 0.000 1.027 74 S CA 1.285 59.476 58.200 -0.014 0.000 0.991 74 S CB -0.437 62.754 63.200 -0.014 0.000 0.823 74 S HN 0.505 nan 8.310 nan 0.000 0.469 75 E N 0.812 121.000 120.200 -0.020 0.000 2.112 75 E HA 0.100 4.454 4.350 0.006 0.000 0.190 75 E C 2.002 178.590 176.600 -0.019 0.000 0.979 75 E CA 1.101 57.488 56.400 -0.023 0.000 0.814 75 E CB -0.248 29.433 29.700 -0.032 0.000 0.762 75 E HN 0.573 nan 8.360 nan 0.000 0.460 76 I N 0.880 121.441 120.570 -0.015 0.000 2.353 76 I HA -0.166 4.008 4.170 0.006 0.000 0.248 76 I C 1.184 177.303 176.117 0.004 0.000 1.119 76 I CA 0.852 62.149 61.300 -0.004 0.000 1.417 76 I CB 0.284 38.291 38.000 0.012 0.000 1.078 76 I HN -0.046 nan 8.210 nan 0.000 0.421 77 D N 0.454 120.855 120.400 0.002 0.000 3.068 77 D HA 0.093 4.736 4.640 0.006 0.000 0.327 77 D C 1.101 177.400 176.300 -0.000 0.000 1.361 77 D CA -0.019 53.984 54.000 0.004 0.000 0.877 77 D CB 0.156 40.959 40.800 0.005 0.000 1.088 77 D HN 0.031 nan 8.370 nan 0.000 0.489 78 K N -0.195 120.203 120.400 -0.003 0.000 2.360 78 K HA -0.094 4.230 4.320 0.006 0.000 0.201 78 K C 1.034 177.633 176.600 -0.002 0.000 1.046 78 K CA 0.878 57.163 56.287 -0.005 0.000 0.940 78 K CB 0.394 32.890 32.500 -0.007 0.000 0.748 78 K HN 0.394 nan 8.250 nan 0.000 0.465 79 E N -0.469 119.731 120.200 0.000 0.000 2.474 79 E HA 0.017 4.371 4.350 0.006 0.000 0.194 79 E C 0.765 177.366 176.600 0.002 0.000 1.041 79 E CA 0.284 56.685 56.400 0.002 0.000 0.874 79 E CB 0.451 30.153 29.700 0.004 0.000 0.914 79 E HN 0.427 nan 8.360 nan 0.000 0.498 80 G N 2.327 111.128 108.800 0.002 0.000 2.176 80 G HA2 -0.348 3.616 3.960 0.006 0.000 0.252 80 G HA3 -0.348 3.616 3.960 0.006 0.000 0.252 80 G C 1.056 175.958 174.900 0.002 0.000 1.024 80 G CA 0.865 45.965 45.100 0.001 0.000 0.755 80 G HN 0.418 nan 8.290 nan 0.000 0.507 81 T N -3.169 111.389 114.554 0.005 0.000 2.995 81 T HA 0.356 4.710 4.350 0.006 0.000 0.269 81 T C 2.557 177.260 174.700 0.005 0.000 1.091 81 T CA 1.845 63.950 62.100 0.007 0.000 1.128 81 T CB 0.008 68.883 68.868 0.013 0.000 0.891 81 T HN 2.235 nan 8.240 nan 0.000 0.492 82 G N 0.871 109.673 108.800 0.003 0.000 2.175 82 G HA2 -0.173 3.791 3.960 0.006 0.000 0.244 82 G HA3 -0.173 3.791 3.960 0.006 0.000 0.244 82 G C -0.019 174.879 174.900 -0.003 0.000 0.982 82 G CA 0.185 45.283 45.100 -0.003 0.000 0.641 82 G HN 0.668 nan 8.290 nan 0.000 0.527 83 K N 0.247 120.652 120.400 0.009 0.000 2.385 83 K HA 0.778 5.102 4.320 0.006 0.000 0.248 83 K C 0.279 176.907 176.600 0.047 0.000 0.955 83 K CA -0.590 55.709 56.287 0.020 0.000 0.816 83 K CB 1.961 34.478 32.500 0.029 0.000 1.250 83 K HN 0.558 nan 8.250 nan 0.000 0.434 84 M N -0.019 119.628 119.600 0.079 0.000 2.518 84 M HA 0.474 4.958 4.480 0.006 0.000 0.300 84 M C -0.652 175.808 176.300 0.268 0.000 1.175 84 M CA -0.939 54.448 55.300 0.145 0.000 0.890 84 M CB 1.895 34.593 32.600 0.163 0.000 1.710 84 M HN 0.445 nan 8.290 nan 0.000 0.453 85 N N 1.165 120.002 118.700 0.229 0.000 2.478 85 N HA 0.360 5.103 4.740 0.006 0.000 0.275 85 N C -0.089 175.467 175.510 0.077 0.000 1.221 85 N CA -0.846 52.351 53.050 0.245 0.000 0.979 85 N CB 0.594 39.157 38.487 0.127 0.000 1.202 85 N HN 0.862 nan 8.380 nan 0.000 0.564 86 F N -0.232 119.466 119.950 -0.419 0.000 2.146 86 F HA 0.105 4.634 4.527 0.004 0.000 0.298 86 F C 2.114 177.757 175.800 -0.262 0.000 1.096 86 F CA 1.922 59.415 58.000 -0.845 0.000 1.275 86 F CB -0.526 37.930 39.000 -0.908 0.000 1.008 86 F HN 0.592 nan 8.300 nan 0.000 0.480 87 G N 0.136 108.744 108.800 -0.320 0.000 2.440 87 G HA2 -0.303 3.660 3.960 0.006 0.000 0.218 87 G HA3 -0.303 3.660 3.960 0.006 0.000 0.218 87 G C 1.328 176.065 174.900 -0.271 0.000 1.154 87 G CA 1.178 46.092 45.100 -0.309 0.000 0.767 87 G HN 0.343 nan 8.290 nan 0.000 0.552 88 D N 0.106 120.422 120.400 -0.140 0.000 2.092 88 D HA -0.145 4.499 4.640 0.006 0.000 0.193 88 D C 2.026 178.279 176.300 -0.078 0.000 0.994 88 D CA 0.828 54.786 54.000 -0.069 0.000 0.828 88 D CB -0.502 40.313 40.800 0.025 0.000 0.963 88 D HN 0.359 nan 8.370 nan 0.000 0.450 89 F N 1.014 120.833 119.950 -0.218 0.000 2.095 89 F HA -0.211 4.318 4.527 0.003 0.000 0.298 89 F C 2.225 177.844 175.800 -0.301 0.000 1.104 89 F CA 0.820 58.718 58.000 -0.169 0.000 1.232 89 F CB -0.081 38.939 39.000 0.034 0.000 0.987 89 F HN -0.093 nan 8.300 nan 0.000 0.475 90 L N 0.234 121.091 121.223 -0.610 0.000 2.083 90 L HA -0.166 4.178 4.340 0.006 0.000 0.209 90 L C 2.219 178.859 176.870 -0.384 0.000 1.083 90 L CA 2.392 56.864 54.840 -0.613 0.000 0.752 90 L CB -1.291 40.286 42.059 -0.803 0.000 0.899 90 L HN 0.161 nan 8.230 nan 0.000 0.433 91 T N -0.516 113.852 114.554 -0.310 0.000 2.708 91 T HA -0.176 4.178 4.350 0.006 0.000 0.266 91 T C 1.969 176.542 174.700 -0.212 0.000 1.037 91 T CA 2.085 64.060 62.100 -0.209 0.000 1.146 91 T CB -0.681 68.095 68.868 -0.153 0.000 0.865 91 T HN 0.417 nan 8.240 nan 0.000 0.435 92 V N -0.176 119.592 119.914 -0.243 0.000 2.358 92 V HA -0.109 4.015 4.120 0.006 0.000 0.246 92 V C 2.325 178.221 176.094 -0.331 0.000 1.047 92 V CA 1.298 63.449 62.300 -0.248 0.000 1.035 92 V CB -0.887 30.813 31.823 -0.204 0.000 0.658 92 V HN 0.235 nan 8.190 nan 0.000 0.452 93 M N 0.993 120.317 119.600 -0.460 0.000 2.175 93 M HA -0.065 4.418 4.480 0.006 0.000 0.264 93 M C 2.243 178.404 176.300 -0.231 0.000 1.063 93 M CA 2.177 57.210 55.300 -0.445 0.000 1.119 93 M CB -1.901 30.355 32.600 -0.573 0.000 1.377 93 M HN 0.548 nan 8.290 nan 0.000 0.415 94 T N 0.200 114.638 114.554 -0.193 0.000 2.708 94 T HA -0.206 4.148 4.350 0.006 0.000 0.266 94 T C 1.826 176.476 174.700 -0.084 0.000 1.037 94 T CA 1.506 63.544 62.100 -0.102 0.000 1.146 94 T CB -0.228 68.581 68.868 -0.098 0.000 0.865 94 T HN 0.456 nan 8.240 nan 0.000 0.435 95 Q N 0.595 120.324 119.800 -0.118 0.000 2.030 95 Q HA -0.210 4.134 4.340 0.006 0.000 0.204 95 Q C 2.107 178.051 176.000 -0.093 0.000 0.986 95 Q CA 1.355 57.099 55.803 -0.098 0.000 0.843 95 Q CB -0.004 28.666 28.738 -0.113 0.000 0.904 95 Q HN 0.225 nan 8.270 nan 0.000 0.420 96 K N 0.189 120.487 120.400 -0.170 0.000 2.097 96 K HA -0.089 4.235 4.320 0.006 0.000 0.206 96 K C 2.052 178.677 176.600 0.040 0.000 1.049 96 K CA 1.257 57.419 56.287 -0.208 0.000 0.933 96 K CB -0.374 31.755 32.500 -0.618 0.000 0.717 96 K HN 0.375 nan 8.250 nan 0.000 0.442 97 M N 0.344 120.020 119.600 0.127 0.000 2.117 97 M HA -0.131 4.353 4.480 0.006 0.000 0.262 97 M C 2.267 178.640 176.300 0.121 0.000 1.065 97 M CA 1.372 56.822 55.300 0.251 0.000 1.114 97 M CB -0.272 32.440 32.600 0.187 0.000 1.361 97 M HN -0.025 nan 8.290 nan 0.000 0.408 98 S N 0.255 115.987 115.700 0.054 0.000 2.356 98 S HA -0.158 4.316 4.470 0.006 0.000 0.223 98 S C 1.702 176.323 174.600 0.035 0.000 1.032 98 S CA 1.365 59.583 58.200 0.031 0.000 1.005 98 S CB -0.302 62.900 63.200 0.004 0.000 0.867 98 S HN 0.476 nan 8.310 nan 0.000 0.449 99 E N 0.737 120.956 120.200 0.032 0.000 2.110 99 E HA -0.169 4.185 4.350 0.006 0.000 0.193 99 E C 2.108 178.746 176.600 0.063 0.000 0.988 99 E CA 0.869 57.287 56.400 0.031 0.000 0.804 99 E CB -0.072 29.632 29.700 0.007 0.000 0.745 99 E HN 0.395 nan 8.360 nan 0.000 0.458 100 K N 0.867 121.337 120.400 0.116 0.000 2.057 100 K HA -0.175 4.149 4.320 0.006 0.000 0.206 100 K C 1.536 178.177 176.600 0.068 0.000 1.050 100 K CA 1.528 57.889 56.287 0.124 0.000 0.935 100 K CB 0.145 32.765 32.500 0.199 0.000 0.715 100 K HN -0.033 nan 8.250 nan 0.000 0.439 101 D N 0.095 120.531 120.400 0.059 0.000 2.097 101 D HA -0.127 4.517 4.640 0.006 0.000 0.195 101 D C 1.810 178.133 176.300 0.039 0.000 0.989 101 D CA 1.491 55.515 54.000 0.040 0.000 0.827 101 D CB -0.426 40.395 40.800 0.034 0.000 0.966 101 D HN 0.248 nan 8.370 nan 0.000 0.456 102 T N 0.781 115.357 114.554 0.037 0.000 2.708 102 T HA -0.167 4.186 4.350 0.006 0.000 0.266 102 T C 1.857 176.582 174.700 0.041 0.000 1.037 102 T CA 1.378 63.497 62.100 0.032 0.000 1.146 102 T CB -0.061 68.819 68.868 0.019 0.000 0.865 102 T HN 0.182 nan 8.240 nan 0.000 0.435 103 K N 1.059 121.484 120.400 0.042 0.000 2.032 103 K HA -0.170 4.154 4.320 0.006 0.000 0.209 103 K C 2.169 178.804 176.600 0.060 0.000 1.048 103 K CA 1.635 57.950 56.287 0.046 0.000 0.927 103 K CB -0.071 32.454 32.500 0.042 0.000 0.712 103 K HN 0.398 nan 8.250 nan 0.000 0.441 104 E N 0.090 120.321 120.200 0.052 0.000 2.150 104 E HA -0.157 4.197 4.350 0.006 0.000 0.193 104 E C 2.032 178.676 176.600 0.073 0.000 0.985 104 E CA 0.832 57.263 56.400 0.052 0.000 0.814 104 E CB 0.118 29.838 29.700 0.034 0.000 0.752 104 E HN 0.309 nan 8.360 nan 0.000 0.466 105 E N 0.562 120.806 120.200 0.073 0.000 2.072 105 E HA -0.134 4.220 4.350 0.006 0.000 0.191 105 E C 2.148 178.832 176.600 0.140 0.000 0.985 105 E CA 0.686 57.138 56.400 0.088 0.000 0.801 105 E CB -0.040 29.701 29.700 0.067 0.000 0.750 105 E HN 0.344 nan 8.360 nan 0.000 0.452 106 I N 0.623 121.282 120.570 0.150 0.000 2.226 106 I HA -0.271 3.903 4.170 0.006 0.000 0.245 106 I C 2.050 178.395 176.117 0.379 0.000 1.100 106 I CA 0.632 62.081 61.300 0.248 0.000 1.374 106 I CB -0.132 37.953 38.000 0.141 0.000 1.057 106 I HN 0.073 nan 8.210 nan 0.000 0.413 107 L N 0.651 122.016 121.223 0.236 0.000 2.201 107 L HA -0.165 4.179 4.340 0.006 0.000 0.212 107 L C 2.357 179.358 176.870 0.218 0.000 1.105 107 L CA 1.585 56.549 54.840 0.207 0.000 0.775 107 L CB -0.951 41.157 42.059 0.082 0.000 0.913 107 L HN 0.183 nan 8.230 nan 0.000 0.440 108 K N -0.141 120.365 120.400 0.177 0.000 2.057 108 K HA -0.138 4.186 4.320 0.006 0.000 0.206 108 K C 2.106 178.804 176.600 0.164 0.000 1.050 108 K CA 1.238 57.608 56.287 0.139 0.000 0.935 108 K CB -0.010 32.549 32.500 0.098 0.000 0.715 108 K HN 0.249 nan 8.250 nan 0.000 0.439 109 A N 0.785 123.751 122.820 0.243 0.000 1.898 109 A HA -0.145 4.179 4.320 0.006 0.000 0.216 109 A C 1.977 179.727 177.584 0.277 0.000 1.181 109 A CA 1.205 53.414 52.037 0.287 0.000 0.620 109 A CB -0.829 18.447 19.000 0.460 0.000 0.819 109 A HN 0.512 nan 8.150 nan 0.000 0.442 110 F N 0.868 120.843 119.950 0.042 0.000 2.091 110 F HA -0.237 4.299 4.527 0.016 0.000 0.299 110 F C 2.158 177.901 175.800 -0.095 0.000 1.103 110 F CA 2.370 60.162 58.000 -0.347 0.000 1.228 110 F CB -0.128 38.689 39.000 -0.304 0.000 0.984 110 F HN 0.134 nan 8.300 nan 0.000 0.477 111 K N 0.147 120.657 120.400 0.183 0.000 2.147 111 K HA -0.134 4.190 4.320 0.006 0.000 0.205 111 K C 2.003 178.587 176.600 -0.027 0.000 1.049 111 K CA 1.530 57.870 56.287 0.088 0.000 0.936 111 K CB -0.313 32.259 32.500 0.121 0.000 0.722 111 K HN 0.364 nan 8.250 nan 0.000 0.446 112 L N -0.442 120.760 121.223 -0.036 0.000 2.201 112 L HA -0.128 4.215 4.340 0.006 0.000 0.212 112 L C 1.954 178.689 176.870 -0.226 0.000 1.105 112 L CA 1.035 55.800 54.840 -0.126 0.000 0.775 112 L CB -0.296 41.678 42.059 -0.143 0.000 0.913 112 L HN 0.102 nan 8.230 nan 0.000 0.440 113 F N 0.051 119.839 119.950 -0.269 0.000 2.149 113 F HA -0.146 4.383 4.527 0.004 0.000 0.294 113 F C 1.554 177.150 175.800 -0.340 0.000 1.095 113 F CA 0.890 58.693 58.000 -0.329 0.000 1.276 113 F CB -0.121 38.576 39.000 -0.505 0.000 1.023 113 F HN 0.001 nan 8.300 nan 0.000 0.480 114 D N 0.696 120.948 120.400 -0.247 0.000 2.801 114 D HA -0.025 4.618 4.640 0.006 0.000 0.232 114 D C 0.804 177.039 176.300 -0.108 0.000 1.128 114 D CA 0.046 53.899 54.000 -0.245 0.000 1.003 114 D CB -0.533 40.025 40.800 -0.404 0.000 1.110 114 D HN 0.282 nan 8.370 nan 0.000 0.477 115 D N 0.067 120.417 120.400 -0.084 0.000 2.312 115 D HA -0.177 4.467 4.640 0.006 0.000 0.211 115 D C 0.815 177.094 176.300 -0.035 0.000 0.964 115 D CA 0.401 54.367 54.000 -0.056 0.000 0.877 115 D CB -0.133 40.630 40.800 -0.062 0.000 0.924 115 D HN 0.401 nan 8.370 nan 0.000 0.515 116 D N 0.461 120.841 120.400 -0.033 0.000 2.340 116 D HA -0.074 4.570 4.640 0.006 0.000 0.220 116 D C 0.028 176.326 176.300 -0.004 0.000 1.039 116 D CA -0.122 53.869 54.000 -0.016 0.000 0.866 116 D CB -0.708 40.085 40.800 -0.012 0.000 0.913 116 D HN 0.339 nan 8.370 nan 0.000 0.523 117 E N -0.494 119.705 120.200 -0.002 0.000 2.389 117 E HA -0.218 4.135 4.350 0.006 0.000 0.243 117 E C 0.300 176.921 176.600 0.034 0.000 1.154 117 E CA 0.882 57.297 56.400 0.024 0.000 0.723 117 E CB -2.164 27.551 29.700 0.025 0.000 1.261 117 E HN 0.610 nan 8.360 nan 0.000 0.390 118 T N -3.700 110.871 114.554 0.029 0.000 3.081 118 T HA 0.318 4.672 4.350 0.006 0.000 0.250 118 T C 1.545 176.287 174.700 0.070 0.000 1.100 118 T CA 0.542 62.664 62.100 0.037 0.000 1.038 118 T CB 0.724 69.606 68.868 0.023 0.000 0.962 118 T HN 0.801 nan 8.240 nan 0.000 0.516 119 G N 1.233 110.103 108.800 0.118 0.000 2.159 119 G HA2 -0.189 3.775 3.960 0.006 0.000 0.256 119 G HA3 -0.189 3.775 3.960 0.006 0.000 0.256 119 G C -0.120 174.971 174.900 0.319 0.000 0.977 119 G CA 0.179 45.404 45.100 0.209 0.000 0.652 119 G HN 0.655 nan 8.290 nan 0.000 0.531 120 K N -0.343 120.178 120.400 0.201 0.000 2.523 120 K HA 0.536 4.859 4.320 0.006 0.000 0.257 120 K C -0.398 176.152 176.600 -0.083 0.000 0.932 120 K CA -0.866 55.522 56.287 0.168 0.000 0.812 120 K CB 2.050 34.608 32.500 0.097 0.000 1.326 120 K HN 0.153 nan 8.250 nan 0.000 0.433 121 I N 2.438 122.889 120.570 -0.197 0.000 2.322 121 I HA 0.038 4.211 4.170 0.006 0.000 0.292 121 I C 0.966 177.016 176.117 -0.110 0.000 1.060 121 I CA -0.033 61.086 61.300 -0.303 0.000 1.309 121 I CB 0.841 38.521 38.000 -0.533 0.000 1.415 121 I HN 0.571 nan 8.210 nan 0.000 0.492 122 S N 5.502 121.167 115.700 -0.059 0.000 2.693 122 S HA 0.273 4.747 4.470 0.006 0.000 0.276 122 S C 0.897 175.536 174.600 0.065 0.000 1.192 122 S CA -0.623 57.595 58.200 0.030 0.000 0.994 122 S CB 1.060 64.287 63.200 0.046 0.000 1.012 122 S HN 0.619 nan 8.310 nan 0.000 0.550 123 F N 1.537 121.477 119.950 -0.018 0.000 2.120 123 F HA -0.119 4.411 4.527 0.006 0.000 0.300 123 F C 2.473 178.275 175.800 0.003 0.000 1.095 123 F CA 2.208 60.205 58.000 -0.005 0.000 1.249 123 F CB -0.227 38.772 39.000 -0.001 0.000 0.995 123 F HN 0.798 nan 8.300 nan 0.000 0.480 124 K N 0.601 121.102 120.400 0.169 0.000 2.020 124 K HA -0.276 4.047 4.320 0.006 0.000 0.212 124 K C 1.807 178.376 176.600 -0.052 0.000 1.050 124 K CA 2.285 58.603 56.287 0.051 0.000 0.929 124 K CB -0.562 31.992 32.500 0.090 0.000 0.714 124 K HN 0.479 nan 8.250 nan 0.000 0.443 125 N N 0.625 119.307 118.700 -0.030 0.000 2.069 125 N HA -0.204 4.540 4.740 0.006 0.000 0.191 125 N C 1.849 177.365 175.510 0.010 0.000 1.031 125 N CA 1.207 54.244 53.050 -0.022 0.000 0.852 125 N CB -0.179 38.294 38.487 -0.024 0.000 1.018 125 N HN 0.101 nan 8.380 nan 0.000 0.423 126 L N 1.913 123.123 121.223 -0.021 0.000 2.046 126 L HA -0.131 4.213 4.340 0.006 0.000 0.208 126 L C 2.136 178.939 176.870 -0.112 0.000 1.077 126 L CA 1.734 56.579 54.840 0.009 0.000 0.747 126 L CB -0.474 41.533 42.059 -0.087 0.000 0.896 126 L HN 0.039 nan 8.230 nan 0.000 0.432 127 K N -0.913 119.306 120.400 -0.301 0.000 2.057 127 K HA -0.206 4.117 4.320 0.006 0.000 0.207 127 K C 2.458 178.969 176.600 -0.149 0.000 1.049 127 K CA 1.054 57.156 56.287 -0.308 0.000 0.931 127 K CB -0.247 31.980 32.500 -0.454 0.000 0.714 127 K HN 0.202 nan 8.250 nan 0.000 0.440 128 R N 0.832 121.264 120.500 -0.114 0.000 2.070 128 R HA -0.118 4.226 4.340 0.006 0.000 0.233 128 R C 2.095 178.343 176.300 -0.087 0.000 1.137 128 R CA 1.706 57.758 56.100 -0.081 0.000 0.945 128 R CB -0.668 29.591 30.300 -0.067 0.000 0.845 128 R HN 0.145 nan 8.270 nan 0.000 0.430 129 V N 1.381 121.237 119.914 -0.097 0.000 2.252 129 V HA -0.299 3.825 4.120 0.006 0.000 0.249 129 V C 2.655 178.691 176.094 -0.096 0.000 1.056 129 V CA 2.174 64.385 62.300 -0.149 0.000 1.022 129 V CB -1.033 30.636 31.823 -0.256 0.000 0.641 129 V HN 0.525 nan 8.190 nan 0.000 0.445 130 A N -0.140 122.650 122.820 -0.049 0.000 1.908 130 A HA -0.276 4.047 4.320 0.006 0.000 0.218 130 A C 2.362 179.920 177.584 -0.042 0.000 1.181 130 A CA 2.245 54.263 52.037 -0.032 0.000 0.627 130 A CB -0.563 18.420 19.000 -0.029 0.000 0.818 130 A HN 0.471 nan 8.150 nan 0.000 0.445 131 K N 0.189 120.558 120.400 -0.053 0.000 2.002 131 K HA -0.186 4.138 4.320 0.006 0.000 0.209 131 K C 1.783 178.356 176.600 -0.045 0.000 1.048 131 K CA 2.032 58.293 56.287 -0.044 0.000 0.930 131 K CB -0.437 32.036 32.500 -0.044 0.000 0.714 131 K HN 0.611 nan 8.250 nan 0.000 0.438 132 E N 0.348 120.513 120.200 -0.059 0.000 2.118 132 E HA -0.129 4.224 4.350 0.006 0.000 0.195 132 E C 1.655 178.221 176.600 -0.057 0.000 0.992 132 E CA 1.096 57.459 56.400 -0.062 0.000 0.804 132 E CB -0.017 29.633 29.700 -0.082 0.000 0.741 132 E HN 0.324 nan 8.360 nan 0.000 0.458 133 L N -0.279 120.909 121.223 -0.060 0.000 2.653 133 L HA 0.193 4.537 4.340 0.006 0.000 0.232 133 L C 1.087 177.939 176.870 -0.030 0.000 1.169 133 L CA 0.140 54.951 54.840 -0.048 0.000 0.951 133 L CB -0.081 41.945 42.059 -0.054 0.000 1.181 133 L HN 0.230 nan 8.230 nan 0.000 0.460 134 G N 0.363 109.146 108.800 -0.028 0.000 2.225 134 G HA2 -0.239 3.724 3.960 0.006 0.000 0.267 134 G HA3 -0.239 3.724 3.960 0.006 0.000 0.267 134 G C 0.059 174.951 174.900 -0.014 0.000 1.024 134 G CA 0.011 45.100 45.100 -0.019 0.000 0.784 134 G HN 0.368 nan 8.290 nan 0.000 0.507 135 E N 0.764 120.955 120.200 -0.015 0.000 2.146 135 E HA 0.229 4.583 4.350 0.006 0.000 0.282 135 E C -0.101 176.495 176.600 -0.008 0.000 0.989 135 E CA -0.626 55.770 56.400 -0.007 0.000 0.799 135 E CB 0.664 30.363 29.700 -0.001 0.000 1.088 135 E HN 0.285 nan 8.360 nan 0.000 0.397 136 N N 3.989 122.688 118.700 -0.003 0.000 2.469 136 N HA 0.245 4.989 4.740 0.006 0.000 0.239 136 N C -0.522 174.990 175.510 0.004 0.000 1.053 136 N CA -0.046 53.004 53.050 -0.001 0.000 0.937 136 N CB 0.766 39.254 38.487 0.001 0.000 1.163 136 N HN 0.287 nan 8.380 nan 0.000 0.509 137 L N 1.193 122.416 121.223 0.001 0.000 2.386 137 L HA 0.374 4.718 4.340 0.006 0.000 0.271 137 L C 0.999 177.880 176.870 0.018 0.000 0.993 137 L CA -0.875 53.970 54.840 0.008 0.000 0.819 137 L CB 2.040 44.100 42.059 0.001 0.000 1.294 137 L HN 0.380 nan 8.230 nan 0.000 0.414 138 T N -2.865 111.710 114.554 0.035 0.000 2.766 138 T HA 0.080 4.434 4.350 0.006 0.000 0.295 138 T C 0.647 175.404 174.700 0.096 0.000 1.024 138 T CA -0.525 61.609 62.100 0.056 0.000 1.018 138 T CB 0.952 69.850 68.868 0.050 0.000 1.002 138 T HN 0.512 nan 8.240 nan 0.000 0.532 139 D N 0.495 120.984 120.400 0.147 0.000 2.178 139 D HA -0.040 4.603 4.640 0.006 0.000 0.201 139 D C 2.012 178.456 176.300 0.240 0.000 0.980 139 D CA 1.190 55.364 54.000 0.290 0.000 0.842 139 D CB -0.187 40.774 40.800 0.268 0.000 0.948 139 D HN 0.725 nan 8.370 nan 0.000 0.472 140 E N 0.511 120.787 120.200 0.127 0.000 2.106 140 E HA -0.114 4.240 4.350 0.006 0.000 0.192 140 E C 1.911 178.566 176.600 0.091 0.000 0.984 140 E CA 0.802 57.256 56.400 0.089 0.000 0.806 140 E CB -0.053 29.679 29.700 0.053 0.000 0.750 140 E HN 0.409 nan 8.360 nan 0.000 0.458 141 E N -0.053 120.197 120.200 0.083 0.000 2.107 141 E HA -0.080 4.274 4.350 0.006 0.000 0.191 141 E C 1.962 178.606 176.600 0.073 0.000 0.982 141 E CA 0.550 56.988 56.400 0.064 0.000 0.809 141 E CB -0.005 29.722 29.700 0.044 0.000 0.756 141 E HN 0.209 nan 8.360 nan 0.000 0.459 142 L N 0.627 121.908 121.223 0.097 0.000 2.109 142 L HA -0.179 4.165 4.340 0.006 0.000 0.207 142 L C 2.622 179.607 176.870 0.191 0.000 1.086 142 L CA 0.836 55.719 54.840 0.071 0.000 0.760 142 L CB -0.159 41.838 42.059 -0.102 0.000 0.910 142 L HN 0.094 nan 8.230 nan 0.000 0.437 143 Q N 0.504 120.486 119.800 0.303 0.000 2.170 143 Q HA -0.254 4.090 4.340 0.006 0.000 0.203 143 Q C 1.960 178.034 176.000 0.125 0.000 0.976 143 Q CA 1.681 57.629 55.803 0.240 0.000 0.858 143 Q CB -0.041 28.778 28.738 0.135 0.000 0.907 143 Q HN 0.361 nan 8.270 nan 0.000 0.433 144 E N -0.346 119.911 120.200 0.095 0.000 2.110 144 E HA -0.156 4.198 4.350 0.006 0.000 0.193 144 E C 1.703 178.335 176.600 0.052 0.000 0.988 144 E CA 1.655 58.091 56.400 0.060 0.000 0.804 144 E CB -0.198 29.530 29.700 0.047 0.000 0.745 144 E HN 0.515 nan 8.360 nan 0.000 0.458 145 M N -0.278 119.355 119.600 0.056 0.000 2.132 145 M HA -0.116 4.368 4.480 0.006 0.000 0.263 145 M C 1.895 178.218 176.300 0.039 0.000 1.065 145 M CA 0.908 56.231 55.300 0.038 0.000 1.122 145 M CB -0.234 32.383 32.600 0.029 0.000 1.365 145 M HN 0.157 nan 8.290 nan 0.000 0.411 146 I N 0.808 121.416 120.570 0.063 0.000 2.127 146 I HA -0.295 3.879 4.170 0.006 0.000 0.241 146 I C 1.900 178.048 176.117 0.052 0.000 1.075 146 I CA 1.807 63.146 61.300 0.065 0.000 1.334 146 I CB -1.423 36.649 38.000 0.120 0.000 1.040 146 I HN 0.270 nan 8.210 nan 0.000 0.405 147 D N 0.476 120.906 120.400 0.051 0.000 2.123 147 D HA -0.230 4.414 4.640 0.006 0.000 0.196 147 D C 2.126 178.442 176.300 0.028 0.000 0.992 147 D CA 1.200 55.222 54.000 0.036 0.000 0.833 147 D CB -0.238 40.581 40.800 0.032 0.000 0.954 147 D HN 0.442 nan 8.370 nan 0.000 0.455 148 E N 0.167 120.383 120.200 0.026 0.000 2.085 148 E HA -0.189 4.165 4.350 0.006 0.000 0.194 148 E C 1.802 178.412 176.600 0.017 0.000 0.994 148 E CA 1.270 57.681 56.400 0.018 0.000 0.801 148 E CB 0.018 29.727 29.700 0.015 0.000 0.743 148 E HN 0.209 nan 8.360 nan 0.000 0.453 149 A N 0.632 123.467 122.820 0.024 0.000 2.021 149 A HA -0.071 4.253 4.320 0.006 0.000 0.216 149 A C 1.198 178.806 177.584 0.040 0.000 1.163 149 A CA 0.695 52.751 52.037 0.032 0.000 0.676 149 A CB -0.014 19.014 19.000 0.048 0.000 0.818 149 A HN 0.220 nan 8.150 nan 0.000 0.453 150 D N 0.242 120.664 120.400 0.038 0.000 2.600 150 D HA 0.102 4.745 4.640 0.006 0.000 0.226 150 D C 1.267 177.583 176.300 0.028 0.000 1.119 150 D CA -0.136 53.887 54.000 0.038 0.000 1.051 150 D CB 0.079 40.901 40.800 0.037 0.000 1.106 150 D HN 0.054 nan 8.370 nan 0.000 0.491 151 R N 1.378 121.894 120.500 0.026 0.000 2.096 151 R HA -0.115 4.228 4.340 0.006 0.000 0.235 151 R C 1.273 177.583 176.300 0.017 0.000 1.127 151 R CA 1.336 57.447 56.100 0.018 0.000 0.968 151 R CB -0.819 29.490 30.300 0.016 0.000 0.861 151 R HN 0.519 nan 8.270 nan 0.000 0.440 152 D N -1.359 119.054 120.400 0.020 0.000 2.355 152 D HA 0.056 4.700 4.640 0.006 0.000 0.218 152 D C 0.990 177.300 176.300 0.016 0.000 1.004 152 D CA 0.796 54.806 54.000 0.017 0.000 0.880 152 D CB -0.121 40.690 40.800 0.018 0.000 0.911 152 D HN 0.291 nan 8.370 nan 0.000 0.528 153 G N 1.428 110.239 108.800 0.018 0.000 2.147 153 G HA2 -0.286 3.678 3.960 0.006 0.000 0.244 153 G HA3 -0.286 3.678 3.960 0.006 0.000 0.244 153 G C 0.502 175.412 174.900 0.015 0.000 1.005 153 G CA 0.487 45.596 45.100 0.015 0.000 0.713 153 G HN 0.562 nan 8.290 nan 0.000 0.515 154 D N -0.487 119.925 120.400 0.020 0.000 2.339 154 D HA 0.363 5.007 4.640 0.006 0.000 0.217 154 D C 1.783 178.096 176.300 0.022 0.000 1.050 154 D CA 0.595 54.607 54.000 0.020 0.000 0.856 154 D CB -0.504 40.310 40.800 0.024 0.000 0.922 154 D HN 1.553 nan 8.370 nan 0.000 0.518 155 G N 0.439 109.254 108.800 0.025 0.000 2.157 155 G HA2 -0.257 3.707 3.960 0.006 0.000 0.248 155 G HA3 -0.257 3.707 3.960 0.006 0.000 0.248 155 G C -0.037 174.888 174.900 0.042 0.000 0.979 155 G CA 0.460 45.577 45.100 0.027 0.000 0.650 155 G HN 0.689 nan 8.290 nan 0.000 0.529 156 E N -1.735 118.492 120.200 0.044 0.000 2.460 156 E HA 0.699 5.053 4.350 0.006 0.000 0.277 156 E C -1.239 175.396 176.600 0.057 0.000 1.010 156 E CA -1.169 55.260 56.400 0.049 0.000 0.838 156 E CB 1.811 31.537 29.700 0.045 0.000 1.448 156 E HN 0.366 nan 8.360 nan 0.000 0.462 157 V N 1.792 121.742 119.914 0.060 0.000 2.378 157 V HA 0.325 4.449 4.120 0.006 0.000 0.288 157 V C 0.094 176.319 176.094 0.219 0.000 1.016 157 V CA -0.556 61.809 62.300 0.108 0.000 0.840 157 V CB 1.022 32.890 31.823 0.075 0.000 0.994 157 V HN 0.772 nan 8.190 nan 0.000 0.431 158 S N 2.953 118.770 115.700 0.195 0.000 2.645 158 S HA 0.337 4.811 4.470 0.006 0.000 0.266 158 S C 0.886 175.551 174.600 0.108 0.000 1.258 158 S CA -0.481 57.819 58.200 0.167 0.000 0.990 158 S CB 1.197 64.434 63.200 0.063 0.000 0.967 158 S HN 0.703 nan 8.310 nan 0.000 0.556 159 E N 0.237 120.261 120.200 -0.294 0.000 2.085 159 E HA -0.248 4.106 4.350 0.006 0.000 0.194 159 E C 2.121 178.651 176.600 -0.116 0.000 0.994 159 E CA 1.459 57.522 56.400 -0.561 0.000 0.801 159 E CB -0.208 29.106 29.700 -0.644 0.000 0.743 159 E HN 0.790 nan 8.360 nan 0.000 0.453 160 Q N 0.736 120.497 119.800 -0.065 0.000 2.084 160 Q HA -0.227 4.117 4.340 0.006 0.000 0.202 160 Q C 1.838 177.857 176.000 0.032 0.000 0.978 160 Q CA 1.463 57.259 55.803 -0.013 0.000 0.844 160 Q CB 0.102 28.831 28.738 -0.015 0.000 0.898 160 Q HN 0.285 nan 8.270 nan 0.000 0.426 161 E N -0.472 119.768 120.200 0.067 0.000 2.077 161 E HA -0.182 4.172 4.350 0.006 0.000 0.193 161 E C 1.638 178.315 176.600 0.130 0.000 0.989 161 E CA 1.141 57.593 56.400 0.087 0.000 0.800 161 E CB -0.161 29.598 29.700 0.099 0.000 0.746 161 E HN 0.368 nan 8.360 nan 0.000 0.452 162 F N 1.026 120.998 119.950 0.036 0.000 2.146 162 F HA -0.153 4.375 4.527 0.002 0.000 0.298 162 F C 1.944 177.761 175.800 0.028 0.000 1.096 162 F CA 0.949 58.984 58.000 0.058 0.000 1.275 162 F CB 0.062 39.196 39.000 0.223 0.000 1.008 162 F HN -0.065 nan 8.300 nan 0.000 0.480 163 L N 0.168 121.434 121.223 0.072 0.000 2.012 163 L HA -0.283 4.061 4.340 0.006 0.000 0.210 163 L C 2.721 179.539 176.870 -0.087 0.000 1.073 163 L CA 1.763 56.581 54.840 -0.037 0.000 0.748 163 L CB -0.659 41.401 42.059 0.002 0.000 0.891 163 L HN 0.104 nan 8.230 nan 0.000 0.431 164 R N 0.196 120.667 120.500 -0.048 0.000 2.083 164 R HA -0.211 4.133 4.340 0.006 0.000 0.237 164 R C 2.303 178.553 176.300 -0.082 0.000 1.137 164 R CA 1.860 57.930 56.100 -0.049 0.000 0.951 164 R CB -0.286 30.002 30.300 -0.021 0.000 0.851 164 R HN 0.322 nan 8.270 nan 0.000 0.434 165 I N 0.186 120.688 120.570 -0.114 0.000 2.761 165 I HA -0.182 3.992 4.170 0.006 0.000 0.261 165 I C 1.621 177.620 176.117 -0.196 0.000 1.198 165 I CA 0.496 61.718 61.300 -0.130 0.000 1.482 165 I CB 0.203 38.143 38.000 -0.101 0.000 1.100 165 I HN 0.269 nan 8.210 nan 0.000 0.445 166 M N 0.764 120.181 119.600 -0.304 0.000 2.319 166 M HA -0.035 4.449 4.480 0.006 0.000 0.265 166 M C 0.608 176.816 176.300 -0.153 0.000 1.068 166 M CA 1.148 56.271 55.300 -0.296 0.000 1.118 166 M CB -0.585 31.754 32.600 -0.435 0.000 1.395 166 M HN 0.098 nan 8.290 nan 0.000 0.435 167 K N 2.291 122.620 120.400 -0.118 0.000 2.360 167 K HA 0.385 4.709 4.320 0.006 0.000 0.235 167 K C -0.352 176.213 176.600 -0.059 0.000 1.077 167 K CA -0.213 56.031 56.287 -0.072 0.000 1.035 167 K CB 0.853 33.321 32.500 -0.055 0.000 1.623 167 K HN 0.291 nan 8.250 nan 0.000 0.462 168 K N 0.000 120.367 120.400 -0.055 0.000 2.780 168 K HA 0.000 4.324 4.320 0.006 0.000 0.191 168 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 168 K CB 0.000 32.474 32.500 -0.042 0.000 1.064 168 K HN 0.000 nan 8.250 nan 0.000 0.543