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 2vvw_1_B DATA FIRST_RESID 40 DATA SEQUENCE IKPDYLEYDD LLDRDEMFTI LEEYFMYRGL LGLRIKYGRL FNEIKKFDND DATA SEQUENCE AEEQFGTIEE LKQKLRLNSE EGADNFIDYI KVQKQDIVKL TVYDCISMIG DATA SEQUENCE LCACVVDVWR NEKLFSRWKY CLRAIKLFIN DHMLDKIKSI LQNRLVYVEM 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 40 I HA 0.000 nan 4.170 nan 0.000 0.288 40 I C 0.000 176.103 176.117 -0.023 0.000 1.063 40 I CA 0.000 61.296 61.300 -0.007 0.000 1.566 40 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 41 K N 5.733 126.114 120.400 -0.031 0.000 2.219 41 K HA 0.434 4.757 4.320 0.005 0.000 0.258 41 K C -2.160 174.326 176.600 -0.191 0.000 1.008 41 K CA -1.192 55.050 56.287 -0.075 0.000 0.928 41 K CB 0.328 32.815 32.500 -0.022 0.000 0.983 41 K HN 0.307 nan 8.250 nan 0.000 0.484 42 P HA 0.045 nan 4.420 nan 0.000 0.274 42 P C -1.063 175.823 177.300 -0.690 0.000 1.256 42 P CA -0.271 62.545 63.100 -0.474 0.000 0.795 42 P CB 0.515 31.885 31.700 -0.550 0.000 1.038 43 D N -0.923 119.202 120.400 -0.458 0.000 2.256 43 D HA 0.132 4.774 4.640 0.005 0.000 0.250 43 D C -0.010 175.977 176.300 -0.522 0.000 1.093 43 D CA -0.226 53.561 54.000 -0.356 0.000 0.882 43 D CB 0.336 41.062 40.800 -0.124 0.000 1.185 43 D HN 0.220 nan 8.370 nan 0.000 0.437 44 Y N 2.508 122.681 120.300 -0.211 0.000 2.462 44 Y HA 0.119 4.671 4.550 0.004 0.000 0.261 44 Y C 1.477 176.774 175.900 -1.005 0.000 1.146 44 Y CA -0.295 57.518 58.100 -0.478 0.000 1.283 44 Y CB -0.013 38.266 38.460 -0.301 0.000 1.090 44 Y HN 0.427 nan 8.280 nan 0.000 0.526 45 L N 0.892 121.713 121.223 -0.671 0.000 1.990 45 L HA -0.219 4.124 4.340 0.005 0.000 0.213 45 L C 1.265 177.785 176.870 -0.583 0.000 1.072 45 L CA 2.127 56.460 54.840 -0.845 0.000 0.755 45 L CB -0.293 41.270 42.059 -0.827 0.000 0.889 45 L HN 0.191 nan 8.230 nan 0.000 0.432 46 E N -2.158 117.850 120.200 -0.321 0.000 2.585 46 E HA 0.028 4.381 4.350 0.005 0.000 0.206 46 E C -0.820 175.733 176.600 -0.079 0.000 1.007 46 E CA -0.300 56.007 56.400 -0.154 0.000 1.028 46 E CB 0.163 29.800 29.700 -0.104 0.000 1.087 46 E HN 0.346 nan 8.360 nan 0.000 0.455 47 Y N 1.199 121.346 120.300 -0.254 0.000 2.319 47 Y HA 0.033 4.585 4.550 0.003 0.000 0.328 47 Y C 0.813 176.663 175.900 -0.083 0.000 1.133 47 Y CA 0.213 58.231 58.100 -0.136 0.000 1.265 47 Y CB 0.782 39.204 38.460 -0.063 0.000 1.218 47 Y HN -0.064 nan 8.280 nan 0.000 0.508 48 D N 2.714 122.930 120.400 -0.307 0.000 2.398 48 D HA 0.056 4.699 4.640 0.005 0.000 0.210 48 D C -0.427 175.748 176.300 -0.209 0.000 1.094 48 D CA 0.598 54.483 54.000 -0.192 0.000 0.839 48 D CB 0.503 41.206 40.800 -0.162 0.000 0.963 48 D HN 0.594 nan 8.370 nan 0.000 0.506 49 D N 0.236 120.392 120.400 -0.407 0.000 2.525 49 D HA 0.426 5.069 4.640 0.005 0.000 0.249 49 D C -0.604 175.756 176.300 0.100 0.000 1.072 49 D CA -0.579 53.303 54.000 -0.197 0.000 1.067 49 D CB 2.704 43.333 40.800 -0.284 0.000 1.282 49 D HN -0.155 nan 8.370 nan 0.000 0.587 50 L N 2.121 123.426 121.223 0.137 0.000 2.529 50 L HA 0.326 4.669 4.340 0.005 0.000 0.260 50 L C -1.101 175.864 176.870 0.159 0.000 0.997 50 L CA -0.336 54.630 54.840 0.209 0.000 0.885 50 L CB 0.632 42.763 42.059 0.120 0.000 1.185 50 L HN 0.196 nan 8.230 nan 0.000 0.442 51 L N 2.272 123.623 121.223 0.213 0.000 2.439 51 L HA 0.307 4.649 4.340 0.005 0.000 0.259 51 L C 0.869 177.807 176.870 0.114 0.000 1.129 51 L CA -0.668 54.259 54.840 0.145 0.000 0.803 51 L CB 0.721 42.879 42.059 0.165 0.000 1.161 51 L HN 0.497 nan 8.230 nan 0.000 0.462 52 D N 0.230 120.680 120.400 0.083 0.000 2.178 52 D HA -0.145 4.497 4.640 0.005 0.000 0.201 52 D C 1.984 178.326 176.300 0.071 0.000 0.980 52 D CA 1.203 55.242 54.000 0.066 0.000 0.842 52 D CB 0.099 40.930 40.800 0.051 0.000 0.948 52 D HN 0.476 nan 8.370 nan 0.000 0.472 53 R N 0.450 121.000 120.500 0.084 0.000 2.276 53 R HA 0.021 4.364 4.340 0.005 0.000 0.203 53 R C -0.243 176.118 176.300 0.101 0.000 1.017 53 R CA 0.296 56.446 56.100 0.084 0.000 1.010 53 R CB 0.003 30.352 30.300 0.081 0.000 0.900 53 R HN -0.068 nan 8.270 nan 0.000 0.469 54 D N 2.810 123.283 120.400 0.121 0.000 2.348 54 D HA 0.059 4.702 4.640 0.005 0.000 0.253 54 D C -0.375 175.964 176.300 0.065 0.000 1.161 54 D CA 0.337 54.413 54.000 0.126 0.000 0.876 54 D CB 1.049 41.936 40.800 0.145 0.000 1.160 54 D HN 0.143 nan 8.370 nan 0.000 0.459 55 E N 2.199 122.438 120.200 0.066 0.000 2.194 55 E HA 0.022 4.375 4.350 0.005 0.000 0.284 55 E C 0.917 177.528 176.600 0.018 0.000 1.035 55 E CA -0.392 56.048 56.400 0.067 0.000 0.836 55 E CB 1.623 31.392 29.700 0.115 0.000 1.070 55 E HN 0.363 nan 8.360 nan 0.000 0.401 56 M N 3.533 123.159 119.600 0.043 0.000 2.149 56 M HA -0.162 4.321 4.480 0.005 0.000 0.261 56 M C 1.499 177.838 176.300 0.065 0.000 1.064 56 M CA 1.446 56.763 55.300 0.027 0.000 1.102 56 M CB -0.329 32.312 32.600 0.068 0.000 1.369 56 M HN 0.571 nan 8.290 nan 0.000 0.408 57 F N -0.039 119.931 119.950 0.033 0.000 2.146 57 F HA -0.164 4.366 4.527 0.004 0.000 0.298 57 F C 2.024 177.875 175.800 0.085 0.000 1.096 57 F CA 2.032 60.076 58.000 0.073 0.000 1.275 57 F CB -0.761 38.285 39.000 0.077 0.000 1.008 57 F HN 0.149 nan 8.300 nan 0.000 0.480 58 T N 1.146 115.756 114.554 0.093 0.000 2.746 58 T HA -0.185 4.167 4.350 0.005 0.000 0.267 58 T C 2.154 176.828 174.700 -0.044 0.000 1.039 58 T CA 1.852 63.991 62.100 0.065 0.000 1.142 58 T CB -0.489 68.477 68.868 0.165 0.000 0.866 58 T HN 0.240 nan 8.240 nan 0.000 0.444 59 I N 0.792 121.218 120.570 -0.239 0.000 2.127 59 I HA -0.181 3.992 4.170 0.005 0.000 0.241 59 I C 2.304 178.351 176.117 -0.118 0.000 1.075 59 I CA 1.375 62.462 61.300 -0.357 0.000 1.334 59 I CB -0.410 37.315 38.000 -0.459 0.000 1.040 59 I HN 0.196 nan 8.210 nan 0.000 0.405 60 L N 0.058 121.188 121.223 -0.154 0.000 2.083 60 L HA -0.209 4.134 4.340 0.005 0.000 0.209 60 L C 2.525 179.401 176.870 0.011 0.000 1.083 60 L CA 1.388 56.166 54.840 -0.103 0.000 0.752 60 L CB -0.658 41.378 42.059 -0.039 0.000 0.899 60 L HN 0.279 nan 8.230 nan 0.000 0.433 61 E N 0.099 120.222 120.200 -0.129 0.000 2.038 61 E HA -0.250 4.103 4.350 0.005 0.000 0.195 61 E C 2.108 178.802 176.600 0.158 0.000 1.000 61 E CA 1.427 57.859 56.400 0.054 0.000 0.803 61 E CB -0.085 29.622 29.700 0.011 0.000 0.750 61 E HN 0.514 nan 8.360 nan 0.000 0.448 62 E N -0.014 120.265 120.200 0.132 0.000 2.110 62 E HA -0.203 4.149 4.350 0.005 0.000 0.193 62 E C 1.952 178.635 176.600 0.138 0.000 0.988 62 E CA 0.810 57.322 56.400 0.186 0.000 0.804 62 E CB -0.193 29.795 29.700 0.480 0.000 0.745 62 E HN 0.309 nan 8.360 nan 0.000 0.458 63 Y N 0.691 120.813 120.300 -0.296 0.000 2.097 63 Y HA -0.266 4.287 4.550 0.005 0.000 0.282 63 Y C 1.918 177.437 175.900 -0.635 0.000 1.152 63 Y CA 1.647 59.136 58.100 -1.019 0.000 1.136 63 Y CB -0.385 37.290 38.460 -1.310 0.000 0.975 63 Y HN -0.082 nan 8.280 nan 0.000 0.498 64 F N -0.483 119.371 119.950 -0.160 0.000 2.234 64 F HA -0.206 4.324 4.527 0.005 0.000 0.299 64 F C 2.625 178.303 175.800 -0.204 0.000 1.087 64 F CA 1.581 59.537 58.000 -0.073 0.000 1.340 64 F CB -0.752 38.397 39.000 0.248 0.000 1.031 64 F HN 0.160 nan 8.300 nan 0.000 0.500 65 M N -1.109 118.286 119.600 -0.342 0.000 2.059 65 M HA -0.275 4.208 4.480 0.005 0.000 0.259 65 M C 2.103 178.003 176.300 -0.666 0.000 1.072 65 M CA 2.078 56.704 55.300 -1.123 0.000 1.117 65 M CB -0.487 31.475 32.600 -1.063 0.000 1.320 65 M HN 0.107 nan 8.290 nan 0.000 0.408 66 Y N -0.040 120.066 120.300 -0.322 0.000 2.200 66 Y HA -0.163 4.390 4.550 0.004 0.000 0.290 66 Y C 2.701 178.504 175.900 -0.162 0.000 1.137 66 Y CA 1.999 59.995 58.100 -0.173 0.000 1.163 66 Y CB -0.773 37.697 38.460 0.017 0.000 0.988 66 Y HN 0.316 nan 8.280 nan 0.000 0.518 67 R N -0.037 120.370 120.500 -0.155 0.000 2.075 67 R HA -0.095 4.248 4.340 0.005 0.000 0.232 67 R C 2.448 178.719 176.300 -0.048 0.000 1.126 67 R CA 1.472 57.482 56.100 -0.150 0.000 0.963 67 R CB -0.769 29.217 30.300 -0.523 0.000 0.858 67 R HN 0.383 nan 8.270 nan 0.000 0.435 68 G N 0.103 108.871 108.800 -0.053 0.000 2.443 68 G HA2 -0.127 3.836 3.960 0.005 0.000 0.219 68 G HA3 -0.127 3.836 3.960 0.005 0.000 0.219 68 G C 1.279 176.236 174.900 0.095 0.000 1.131 68 G CA 0.520 45.671 45.100 0.084 0.000 0.775 68 G HN 0.266 nan 8.290 nan 0.000 0.547 69 L N -1.046 120.141 121.223 -0.061 0.000 2.388 69 L HA 0.359 4.702 4.340 0.005 0.000 0.209 69 L C 2.454 179.319 176.870 -0.008 0.000 1.061 69 L CA 0.141 54.947 54.840 -0.058 0.000 0.834 69 L CB -0.020 41.878 42.059 -0.268 0.000 1.029 69 L HN 0.103 nan 8.230 nan 0.000 0.473 70 L N -0.876 120.366 121.223 0.032 0.000 2.388 70 L HA 0.371 4.714 4.340 0.005 0.000 0.209 70 L C 1.127 178.037 176.870 0.067 0.000 1.061 70 L CA 0.542 55.418 54.840 0.059 0.000 0.834 70 L CB -0.052 42.071 42.059 0.107 0.000 1.029 70 L HN 0.374 nan 8.230 nan 0.000 0.473 71 G N 0.158 109.001 108.800 0.072 0.000 2.660 71 G HA2 -0.245 3.718 3.960 0.005 0.000 0.247 71 G HA3 -0.245 3.718 3.960 0.005 0.000 0.247 71 G C -0.108 174.791 174.900 -0.001 0.000 1.328 71 G CA -0.356 44.769 45.100 0.042 0.000 0.884 71 G HN 0.051 nan 8.290 nan 0.000 0.531 72 L N 0.131 121.317 121.223 -0.062 0.000 2.607 72 L HA 0.255 4.598 4.340 0.005 0.000 0.228 72 L C 2.054 178.800 176.870 -0.207 0.000 1.123 72 L CA -0.003 54.723 54.840 -0.190 0.000 0.890 72 L CB -0.051 41.926 42.059 -0.136 0.000 1.103 72 L HN 0.404 nan 8.230 nan 0.000 0.468 73 R N 0.970 121.400 120.500 -0.116 0.000 3.732 73 R HA 0.278 4.621 4.340 0.005 0.000 0.258 73 R C -0.639 175.601 176.300 -0.101 0.000 1.661 73 R CA 0.087 56.129 56.100 -0.097 0.000 1.424 73 R CB 0.030 30.300 30.300 -0.050 0.000 1.308 73 R HN 0.097 nan 8.270 nan 0.000 0.634 74 I N 0.479 120.949 120.570 -0.167 0.000 2.722 74 I HA 0.174 4.347 4.170 0.005 0.000 0.295 74 I C -0.050 175.963 176.117 -0.174 0.000 1.161 74 I CA -1.307 59.921 61.300 -0.119 0.000 1.032 74 I CB 2.179 40.155 38.000 -0.039 0.000 1.244 74 I HN 0.022 nan 8.210 nan 0.000 0.421 75 K N 4.337 124.696 120.400 -0.070 0.000 2.416 75 K HA 0.214 4.537 4.320 0.005 0.000 0.283 75 K C -1.413 175.263 176.600 0.126 0.000 1.037 75 K CA 0.013 56.284 56.287 -0.027 0.000 0.995 75 K CB 0.489 32.981 32.500 -0.013 0.000 0.938 75 K HN 0.260 nan 8.250 nan 0.000 0.475 76 Y N 1.115 121.417 120.300 0.003 0.000 2.496 76 Y HA 0.390 4.943 4.550 0.005 0.000 0.331 76 Y C 1.018 176.910 175.900 -0.013 0.000 1.140 76 Y CA -1.343 56.774 58.100 0.028 0.000 1.166 76 Y CB 1.532 40.085 38.460 0.155 0.000 1.249 76 Y HN 0.780 nan 8.280 nan 0.000 0.479 77 G N 1.205 110.052 108.800 0.079 0.000 2.563 77 G HA2 0.223 4.185 3.960 0.005 0.000 0.283 77 G HA3 0.223 4.185 3.960 0.005 0.000 0.283 77 G C 0.724 175.665 174.900 0.068 0.000 1.309 77 G CA -0.598 44.513 45.100 0.017 0.000 1.022 77 G HN 0.695 nan 8.290 nan 0.000 0.501 78 R N -0.993 119.526 120.500 0.032 0.000 2.120 78 R HA -0.083 4.260 4.340 0.005 0.000 0.234 78 R C 2.441 178.778 176.300 0.062 0.000 1.123 78 R CA 0.786 56.913 56.100 0.045 0.000 0.975 78 R CB -0.400 29.908 30.300 0.013 0.000 0.866 78 R HN 0.380 nan 8.270 nan 0.000 0.446 79 L N 0.096 121.361 121.223 0.069 0.000 1.994 79 L HA -0.143 4.199 4.340 0.005 0.000 0.208 79 L C 1.858 178.810 176.870 0.137 0.000 1.071 79 L CA 1.831 56.731 54.840 0.100 0.000 0.745 79 L CB -0.518 41.647 42.059 0.176 0.000 0.892 79 L HN -0.011 nan 8.230 nan 0.000 0.431 80 F N 0.256 120.149 119.950 -0.095 0.000 2.234 80 F HA -0.120 4.410 4.527 0.005 0.000 0.299 80 F C 2.462 178.235 175.800 -0.046 0.000 1.087 80 F CA 0.802 58.689 58.000 -0.188 0.000 1.340 80 F CB -1.253 37.481 39.000 -0.444 0.000 1.031 80 F HN 0.282 nan 8.300 nan 0.000 0.500 81 N N 0.257 119.109 118.700 0.254 0.000 2.244 81 N HA -0.137 4.606 4.740 0.005 0.000 0.183 81 N C 1.813 177.346 175.510 0.040 0.000 1.016 81 N CA 0.852 54.020 53.050 0.196 0.000 0.866 81 N CB -0.191 38.400 38.487 0.173 0.000 0.980 81 N HN 0.237 nan 8.380 nan 0.000 0.430 82 E N 0.968 121.149 120.200 -0.032 0.000 2.047 82 E HA -0.024 4.328 4.350 0.005 0.000 0.191 82 E C 2.203 178.537 176.600 -0.442 0.000 0.987 82 E CA 0.398 56.722 56.400 -0.125 0.000 0.799 82 E CB -0.253 29.402 29.700 -0.075 0.000 0.752 82 E HN 0.420 nan 8.360 nan 0.000 0.449 83 I N 1.071 121.236 120.570 -0.676 0.000 2.286 83 I HA -0.262 3.911 4.170 0.005 0.000 0.248 83 I C 2.561 178.113 176.117 -0.942 0.000 1.115 83 I CA 1.048 61.532 61.300 -1.361 0.000 1.392 83 I CB -0.237 36.913 38.000 -1.417 0.000 1.065 83 I HN 0.042 nan 8.210 nan 0.000 0.418 84 K N 1.617 121.802 120.400 -0.358 0.000 2.152 84 K HA -0.202 4.121 4.320 0.005 0.000 0.206 84 K C 1.914 178.523 176.600 0.016 0.000 1.048 84 K CA 1.415 57.704 56.287 0.004 0.000 0.933 84 K CB 0.041 32.648 32.500 0.178 0.000 0.721 84 K HN 0.246 nan 8.250 nan 0.000 0.447 85 K N -0.308 120.073 120.400 -0.033 0.000 2.442 85 K HA -0.088 4.235 4.320 0.005 0.000 0.198 85 K C 1.491 178.253 176.600 0.269 0.000 1.042 85 K CA 0.588 56.936 56.287 0.102 0.000 0.958 85 K CB -0.020 32.543 32.500 0.105 0.000 0.766 85 K HN 0.104 nan 8.250 nan 0.000 0.474 86 F N 1.875 121.851 119.950 0.045 0.000 2.365 86 F HA -0.115 4.415 4.527 0.004 0.000 0.300 86 F C 1.497 177.354 175.800 0.096 0.000 1.090 86 F CA 0.658 58.698 58.000 0.066 0.000 1.408 86 F CB -0.739 38.287 39.000 0.043 0.000 1.060 86 F HN 0.030 nan 8.300 nan 0.000 0.534 87 D N 0.064 120.630 120.400 0.276 0.000 2.149 87 D HA -0.171 4.472 4.640 0.005 0.000 0.198 87 D C 1.974 178.371 176.300 0.162 0.000 0.990 87 D CA 0.937 55.058 54.000 0.201 0.000 0.839 87 D CB -0.397 40.493 40.800 0.149 0.000 0.948 87 D HN 0.232 nan 8.370 nan 0.000 0.460 88 N N 0.888 119.677 118.700 0.149 0.000 2.084 88 N HA -0.130 4.613 4.740 0.005 0.000 0.190 88 N C 1.196 176.765 175.510 0.098 0.000 1.030 88 N CA 1.074 54.188 53.050 0.107 0.000 0.849 88 N CB -0.268 38.275 38.487 0.094 0.000 1.012 88 N HN 0.230 nan 8.380 nan 0.000 0.423 89 D N 1.177 121.648 120.400 0.118 0.000 2.123 89 D HA -0.073 4.570 4.640 0.005 0.000 0.196 89 D C 1.933 178.286 176.300 0.090 0.000 0.992 89 D CA 1.225 55.273 54.000 0.080 0.000 0.833 89 D CB -0.379 40.467 40.800 0.077 0.000 0.954 89 D HN 0.246 nan 8.370 nan 0.000 0.455 90 A N 0.737 123.664 122.820 0.178 0.000 1.883 90 A HA -0.252 4.071 4.320 0.005 0.000 0.217 90 A C 2.125 179.851 177.584 0.237 0.000 1.186 90 A CA 1.824 54.038 52.037 0.295 0.000 0.624 90 A CB -0.688 18.493 19.000 0.302 0.000 0.822 90 A HN 0.268 nan 8.150 nan 0.000 0.444 91 E N -0.773 119.516 120.200 0.149 0.000 2.110 91 E HA -0.252 4.101 4.350 0.005 0.000 0.193 91 E C 1.967 178.605 176.600 0.064 0.000 0.988 91 E CA 1.452 57.916 56.400 0.106 0.000 0.804 91 E CB -0.056 29.689 29.700 0.074 0.000 0.745 91 E HN 0.597 nan 8.360 nan 0.000 0.458 92 E N 0.529 120.747 120.200 0.030 0.000 2.072 92 E HA -0.192 4.161 4.350 0.005 0.000 0.190 92 E C 1.904 178.456 176.600 -0.079 0.000 0.982 92 E CA 1.357 57.747 56.400 -0.017 0.000 0.803 92 E CB -0.035 29.650 29.700 -0.024 0.000 0.755 92 E HN 0.259 nan 8.360 nan 0.000 0.453 93 Q N -1.648 118.045 119.800 -0.178 0.000 2.137 93 Q HA -0.034 4.309 4.340 0.005 0.000 0.198 93 Q C 0.823 176.520 176.000 -0.506 0.000 0.960 93 Q CA 1.162 56.693 55.803 -0.454 0.000 0.847 93 Q CB 0.088 28.349 28.738 -0.795 0.000 0.915 93 Q HN 0.304 nan 8.270 nan 0.000 0.448 94 F N -0.913 119.091 119.950 0.089 0.000 2.706 94 F HA 0.443 4.972 4.527 0.005 0.000 0.308 94 F C 0.892 176.745 175.800 0.089 0.000 1.095 94 F CA 0.423 58.501 58.000 0.130 0.000 1.244 94 F CB 1.134 40.242 39.000 0.180 0.000 1.063 94 F HN 0.174 nan 8.300 nan 0.000 0.582 95 G N 0.564 109.471 108.800 0.179 0.000 2.631 95 G HA2 -0.045 3.918 3.960 0.005 0.000 0.504 95 G HA3 -0.045 3.918 3.960 0.005 0.000 0.504 95 G C -0.144 174.809 174.900 0.088 0.000 1.306 95 G CA -0.749 44.416 45.100 0.109 0.000 0.897 95 G HN 0.357 nan 8.290 nan 0.000 0.520 96 T N -1.619 112.964 114.554 0.048 0.000 2.898 96 T HA 0.443 4.796 4.350 0.005 0.000 0.301 96 T C 1.709 176.410 174.700 0.002 0.000 1.049 96 T CA 0.463 62.578 62.100 0.025 0.000 1.095 96 T CB 1.376 70.251 68.868 0.011 0.000 0.976 96 T HN 1.546 nan 8.240 nan 0.000 0.539 97 I N 1.064 121.624 120.570 -0.017 0.000 2.394 97 I HA -0.022 4.151 4.170 0.005 0.000 0.251 97 I C 2.084 178.156 176.117 -0.074 0.000 1.136 97 I CA 1.383 62.645 61.300 -0.063 0.000 1.425 97 I CB -0.745 37.210 38.000 -0.076 0.000 1.079 97 I HN 0.786 nan 8.210 nan 0.000 0.425 98 E N 0.640 120.812 120.200 -0.047 0.000 2.051 98 E HA -0.231 4.122 4.350 0.005 0.000 0.192 98 E C 2.141 178.716 176.600 -0.042 0.000 0.991 98 E CA 1.775 58.149 56.400 -0.044 0.000 0.799 98 E CB -0.313 29.371 29.700 -0.027 0.000 0.748 98 E HN 0.562 nan 8.360 nan 0.000 0.449 99 E N 0.166 120.349 120.200 -0.029 0.000 2.077 99 E HA -0.171 4.182 4.350 0.005 0.000 0.193 99 E C 2.122 178.694 176.600 -0.046 0.000 0.989 99 E CA 0.829 57.215 56.400 -0.022 0.000 0.800 99 E CB -0.149 29.551 29.700 -0.000 0.000 0.746 99 E HN 0.185 nan 8.360 nan 0.000 0.452 100 L N 0.968 122.145 121.223 -0.077 0.000 2.056 100 L HA -0.196 4.147 4.340 0.005 0.000 0.207 100 L C 2.589 179.373 176.870 -0.143 0.000 1.078 100 L CA 1.177 55.929 54.840 -0.146 0.000 0.749 100 L CB -0.271 41.667 42.059 -0.201 0.000 0.901 100 L HN 0.048 nan 8.230 nan 0.000 0.433 101 K N -0.578 119.745 120.400 -0.128 0.000 2.044 101 K HA -0.250 4.073 4.320 0.005 0.000 0.210 101 K C 2.234 178.792 176.600 -0.070 0.000 1.049 101 K CA 1.497 57.714 56.287 -0.116 0.000 0.927 101 K CB 0.089 32.525 32.500 -0.106 0.000 0.713 101 K HN 0.236 nan 8.250 nan 0.000 0.443 102 Q N 0.644 120.413 119.800 -0.053 0.000 2.049 102 Q HA -0.124 4.219 4.340 0.005 0.000 0.198 102 Q C 2.014 178.000 176.000 -0.023 0.000 0.971 102 Q CA 1.261 57.047 55.803 -0.030 0.000 0.833 102 Q CB -0.288 28.438 28.738 -0.020 0.000 0.896 102 Q HN 0.329 nan 8.270 nan 0.000 0.434 103 K N 0.669 121.051 120.400 -0.030 0.000 2.044 103 K HA -0.111 4.211 4.320 0.005 0.000 0.210 103 K C 1.842 178.435 176.600 -0.011 0.000 1.049 103 K CA 1.121 57.400 56.287 -0.015 0.000 0.927 103 K CB -0.051 32.438 32.500 -0.017 0.000 0.713 103 K HN 0.152 nan 8.250 nan 0.000 0.443 104 L N 0.438 121.638 121.223 -0.038 0.000 2.592 104 L HA 0.157 4.500 4.340 0.005 0.000 0.227 104 L C 0.060 176.939 176.870 0.015 0.000 1.127 104 L CA -0.081 54.754 54.840 -0.008 0.000 0.884 104 L CB -0.056 41.984 42.059 -0.031 0.000 1.065 104 L HN 0.180 nan 8.230 nan 0.000 0.457 105 R N 0.046 120.548 120.500 0.002 0.000 3.251 105 R HA -0.204 4.139 4.340 0.005 0.000 0.249 105 R C 1.123 177.448 176.300 0.041 0.000 0.949 105 R CA 0.008 56.116 56.100 0.013 0.000 0.645 105 R CB -2.037 28.272 30.300 0.016 0.000 1.065 105 R HN 0.387 nan 8.270 nan 0.000 0.452 106 L N -0.310 120.935 121.223 0.037 0.000 2.129 106 L HA -0.232 4.111 4.340 0.005 0.000 0.212 106 L C 1.691 178.726 176.870 0.275 0.000 1.087 106 L CA 1.568 56.485 54.840 0.128 0.000 0.757 106 L CB -0.222 41.783 42.059 -0.089 0.000 0.896 106 L HN 0.393 nan 8.230 nan 0.000 0.434 107 N N -0.691 118.089 118.700 0.134 0.000 2.336 107 N HA 0.005 4.748 4.740 0.005 0.000 0.189 107 N C 0.718 176.252 175.510 0.039 0.000 1.113 107 N CA 0.249 53.368 53.050 0.116 0.000 0.858 107 N CB 0.143 38.669 38.487 0.064 0.000 0.970 107 N HN 0.293 nan 8.380 nan 0.000 0.471 108 S N -0.237 115.481 115.700 0.030 0.000 2.617 108 S HA 0.095 4.568 4.470 0.005 0.000 0.259 108 S C 1.256 175.840 174.600 -0.027 0.000 1.301 108 S CA -0.522 57.678 58.200 0.000 0.000 0.984 108 S CB 1.550 64.753 63.200 0.005 0.000 0.954 108 S HN 0.218 nan 8.310 nan 0.000 0.572 109 E N 0.142 120.321 120.200 -0.034 0.000 2.204 109 E HA -0.179 4.174 4.350 0.005 0.000 0.195 109 E C 0.906 177.465 176.600 -0.067 0.000 0.990 109 E CA 1.349 57.717 56.400 -0.054 0.000 0.821 109 E CB -0.079 29.600 29.700 -0.036 0.000 0.750 109 E HN 0.772 nan 8.360 nan 0.000 0.477 110 E N -1.042 119.132 120.200 -0.042 0.000 2.474 110 E HA 0.108 4.461 4.350 0.005 0.000 0.195 110 E C 1.411 177.991 176.600 -0.034 0.000 1.039 110 E CA 0.429 56.806 56.400 -0.037 0.000 0.881 110 E CB 0.420 30.115 29.700 -0.008 0.000 0.970 110 E HN 0.339 nan 8.360 nan 0.000 0.486 111 G N 1.321 110.105 108.800 -0.027 0.000 2.469 111 G HA2 -0.321 3.642 3.960 0.005 0.000 0.219 111 G HA3 -0.321 3.642 3.960 0.005 0.000 0.219 111 G C 1.621 176.585 174.900 0.106 0.000 1.150 111 G CA 0.953 46.096 45.100 0.071 0.000 0.763 111 G HN 0.415 nan 8.290 nan 0.000 0.561 112 A N 0.776 123.473 122.820 -0.206 0.000 1.929 112 A HA 0.013 4.335 4.320 0.005 0.000 0.216 112 A C 2.093 179.543 177.584 -0.224 0.000 1.176 112 A CA 1.939 53.673 52.037 -0.504 0.000 0.628 112 A CB -0.274 17.724 19.000 -1.670 0.000 0.816 112 A HN 0.272 nan 8.150 nan 0.000 0.444 113 D N 0.338 120.647 120.400 -0.150 0.000 2.144 113 D HA -0.118 4.525 4.640 0.005 0.000 0.200 113 D C 1.489 177.830 176.300 0.069 0.000 0.978 113 D CA 1.091 55.096 54.000 0.009 0.000 0.833 113 D CB -0.393 40.412 40.800 0.009 0.000 0.961 113 D HN 0.337 nan 8.370 nan 0.000 0.470 114 N N 0.497 119.245 118.700 0.079 0.000 2.120 114 N HA -0.151 4.591 4.740 0.005 0.000 0.188 114 N C 1.634 177.250 175.510 0.176 0.000 1.024 114 N CA 0.386 53.503 53.050 0.111 0.000 0.852 114 N CB -0.636 37.907 38.487 0.094 0.000 1.003 114 N HN 0.185 nan 8.380 nan 0.000 0.424 115 F N 1.819 121.815 119.950 0.077 0.000 2.102 115 F HA -0.096 4.434 4.527 0.004 0.000 0.298 115 F C 1.972 177.854 175.800 0.136 0.000 1.105 115 F CA 0.967 59.023 58.000 0.093 0.000 1.239 115 F CB -0.196 38.899 39.000 0.158 0.000 0.991 115 F HN -0.118 nan 8.300 nan 0.000 0.474 116 I N 0.744 121.346 120.570 0.052 0.000 2.226 116 I HA -0.288 3.885 4.170 0.005 0.000 0.245 116 I C 2.213 178.295 176.117 -0.058 0.000 1.100 116 I CA 1.936 63.207 61.300 -0.048 0.000 1.374 116 I CB -1.611 36.465 38.000 0.127 0.000 1.057 116 I HN 0.257 nan 8.210 nan 0.000 0.413 117 D N -0.053 120.356 120.400 0.014 0.000 2.104 117 D HA -0.303 4.340 4.640 0.005 0.000 0.194 117 D C 2.377 178.680 176.300 0.005 0.000 0.994 117 D CA 1.270 55.282 54.000 0.020 0.000 0.830 117 D CB -0.221 40.608 40.800 0.049 0.000 0.959 117 D HN 0.308 nan 8.370 nan 0.000 0.452 118 Y N 0.650 120.881 120.300 -0.114 0.000 2.114 118 Y HA -0.205 4.348 4.550 0.005 0.000 0.282 118 Y C 1.968 177.745 175.900 -0.205 0.000 1.165 118 Y CA 1.507 59.523 58.100 -0.139 0.000 1.148 118 Y CB -0.192 38.179 38.460 -0.148 0.000 0.972 118 Y HN 0.073 nan 8.280 nan 0.000 0.504 119 I N 0.597 121.013 120.570 -0.257 0.000 2.286 119 I HA -0.291 3.882 4.170 0.005 0.000 0.248 119 I C 2.156 178.225 176.117 -0.081 0.000 1.115 119 I CA 1.586 62.708 61.300 -0.297 0.000 1.392 119 I CB -1.232 36.530 38.000 -0.397 0.000 1.065 119 I HN 0.309 nan 8.210 nan 0.000 0.418 120 K N 0.336 120.695 120.400 -0.068 0.000 2.097 120 K HA -0.100 4.223 4.320 0.005 0.000 0.206 120 K C 2.165 178.744 176.600 -0.036 0.000 1.049 120 K CA 0.952 57.228 56.287 -0.018 0.000 0.933 120 K CB -0.139 32.351 32.500 -0.017 0.000 0.717 120 K HN 0.142 nan 8.250 nan 0.000 0.442 121 V N 1.752 121.612 119.914 -0.091 0.000 2.343 121 V HA -0.251 3.872 4.120 0.005 0.000 0.247 121 V C 2.396 178.433 176.094 -0.095 0.000 1.051 121 V CA 1.625 63.862 62.300 -0.104 0.000 1.036 121 V CB -0.396 31.337 31.823 -0.151 0.000 0.654 121 V HN 0.335 nan 8.190 nan 0.000 0.451 122 Q N -0.032 119.692 119.800 -0.126 0.000 2.050 122 Q HA -0.224 4.118 4.340 0.005 0.000 0.202 122 Q C 2.281 178.368 176.000 0.144 0.000 0.980 122 Q CA 1.667 57.492 55.803 0.038 0.000 0.840 122 Q CB -0.451 28.340 28.738 0.088 0.000 0.898 122 Q HN 0.517 nan 8.270 nan 0.000 0.424 123 K N 1.114 121.609 120.400 0.158 0.000 2.063 123 K HA -0.215 4.108 4.320 0.005 0.000 0.208 123 K C 2.021 178.577 176.600 -0.074 0.000 1.048 123 K CA 1.595 57.844 56.287 -0.064 0.000 0.928 123 K CB -0.198 32.261 32.500 -0.069 0.000 0.713 123 K HN 0.014 nan 8.250 nan 0.000 0.442 124 Q N 0.532 120.310 119.800 -0.037 0.000 2.084 124 Q HA -0.128 4.215 4.340 0.005 0.000 0.202 124 Q C 1.027 177.008 176.000 -0.032 0.000 0.978 124 Q CA 2.188 57.968 55.803 -0.038 0.000 0.844 124 Q CB -0.119 28.601 28.738 -0.030 0.000 0.898 124 Q HN 0.366 nan 8.270 nan 0.000 0.426 125 D N -0.778 119.610 120.400 -0.019 0.000 2.277 125 D HA 0.110 4.753 4.640 0.005 0.000 0.209 125 D C -0.018 176.280 176.300 -0.004 0.000 0.970 125 D CA 0.158 54.151 54.000 -0.011 0.000 0.874 125 D CB 0.184 40.979 40.800 -0.008 0.000 0.982 125 D HN 0.274 nan 8.370 nan 0.000 0.504 126 I N 1.636 122.209 120.570 0.006 0.000 2.581 126 I HA -0.089 4.084 4.170 0.005 0.000 0.285 126 I C 1.579 177.685 176.117 -0.019 0.000 1.129 126 I CA -0.356 60.950 61.300 0.010 0.000 1.397 126 I CB 1.444 39.469 38.000 0.041 0.000 1.399 126 I HN -0.218 nan 8.210 nan 0.000 0.537 127 V N 5.546 125.452 119.914 -0.013 0.000 2.270 127 V HA -0.161 3.962 4.120 0.005 0.000 0.245 127 V C 1.369 177.446 176.094 -0.028 0.000 1.043 127 V CA 2.067 64.354 62.300 -0.021 0.000 1.014 127 V CB -0.823 30.991 31.823 -0.014 0.000 0.645 127 V HN 0.813 nan 8.190 nan 0.000 0.447 128 K N 0.407 120.796 120.400 -0.020 0.000 2.575 128 K HA 0.601 4.924 4.320 0.005 0.000 0.236 128 K C -0.896 175.696 176.600 -0.014 0.000 0.976 128 K CA -0.605 55.669 56.287 -0.021 0.000 0.985 128 K CB 0.846 33.340 32.500 -0.011 0.000 1.198 128 K HN 0.183 nan 8.250 nan 0.000 0.464 129 L N 2.936 124.135 121.223 -0.039 0.000 2.462 129 L HA 0.365 4.708 4.340 0.005 0.000 0.272 129 L C 0.939 177.809 176.870 0.000 0.000 1.166 129 L CA 0.722 55.539 54.840 -0.039 0.000 0.880 129 L CB 0.927 42.904 42.059 -0.137 0.000 1.142 129 L HN 0.834 nan 8.230 nan 0.000 0.473 130 T N 1.024 115.604 114.554 0.043 0.000 2.950 130 T HA 0.264 4.617 4.350 0.005 0.000 0.288 130 T C 0.999 175.712 174.700 0.021 0.000 1.035 130 T CA -0.191 61.942 62.100 0.056 0.000 1.028 130 T CB 1.381 70.323 68.868 0.123 0.000 1.109 130 T HN 0.381 nan 8.240 nan 0.000 0.514 131 V N 1.158 121.022 119.914 -0.082 0.000 2.546 131 V HA -0.134 3.989 4.120 0.005 0.000 0.254 131 V C 1.728 177.636 176.094 -0.309 0.000 1.076 131 V CA 1.682 63.845 62.300 -0.228 0.000 1.087 131 V CB -1.217 30.373 31.823 -0.390 0.000 0.674 131 V HN 0.913 nan 8.190 nan 0.000 0.470 132 Y N 0.357 120.649 120.300 -0.014 0.000 2.314 132 Y HA -0.060 4.493 4.550 0.005 0.000 0.293 132 Y C 2.457 178.356 175.900 -0.001 0.000 1.129 132 Y CA 1.299 59.371 58.100 -0.046 0.000 1.201 132 Y CB -0.501 37.931 38.460 -0.048 0.000 0.999 132 Y HN 0.343 nan 8.280 nan 0.000 0.541 133 D N -0.694 119.818 120.400 0.186 0.000 2.123 133 D HA -0.186 4.457 4.640 0.005 0.000 0.196 133 D C 2.154 178.663 176.300 0.348 0.000 0.992 133 D CA 1.575 55.730 54.000 0.259 0.000 0.833 133 D CB -0.506 40.475 40.800 0.302 0.000 0.954 133 D HN 0.337 nan 8.370 nan 0.000 0.455 134 C N 0.635 120.108 119.300 0.289 0.000 2.446 134 C HA -0.004 4.459 4.460 0.005 0.000 0.277 134 C C 2.910 177.949 174.990 0.082 0.000 1.275 134 C CA -0.242 58.951 59.018 0.291 0.000 1.727 134 C CB -0.908 26.957 27.740 0.210 0.000 2.010 134 C HN 0.318 nan 8.230 nan 0.000 0.486 135 I N 1.302 121.810 120.570 -0.104 0.000 2.163 135 I HA -0.238 3.935 4.170 0.005 0.000 0.243 135 I C 2.514 178.534 176.117 -0.161 0.000 1.085 135 I CA 1.741 62.792 61.300 -0.416 0.000 1.347 135 I CB -0.450 37.170 38.000 -0.633 0.000 1.044 135 I HN 0.290 nan 8.210 nan 0.000 0.408 136 S N 0.363 116.085 115.700 0.036 0.000 2.382 136 S HA -0.190 4.283 4.470 0.005 0.000 0.228 136 S C 1.970 176.785 174.600 0.359 0.000 1.027 136 S CA 1.258 59.580 58.200 0.203 0.000 0.991 136 S CB -0.291 63.007 63.200 0.164 0.000 0.823 136 S HN 0.420 nan 8.310 nan 0.000 0.469 137 M N 1.378 121.127 119.600 0.248 0.000 2.175 137 M HA -0.026 4.457 4.480 0.005 0.000 0.264 137 M C 1.858 178.210 176.300 0.087 0.000 1.063 137 M CA 1.491 56.778 55.300 -0.022 0.000 1.119 137 M CB -0.686 31.591 32.600 -0.538 0.000 1.377 137 M HN 0.283 nan 8.290 nan 0.000 0.415 138 I N 0.123 120.814 120.570 0.201 0.000 2.163 138 I HA -0.237 3.936 4.170 0.005 0.000 0.243 138 I C 2.528 178.921 176.117 0.459 0.000 1.085 138 I CA 1.468 63.008 61.300 0.401 0.000 1.347 138 I CB -1.059 37.220 38.000 0.465 0.000 1.044 138 I HN 0.406 nan 8.210 nan 0.000 0.408 139 G N 0.795 109.830 108.800 0.391 0.000 2.442 139 G HA2 -0.263 3.700 3.960 0.005 0.000 0.219 139 G HA3 -0.263 3.700 3.960 0.005 0.000 0.219 139 G C 1.641 176.702 174.900 0.268 0.000 1.141 139 G CA 0.658 45.969 45.100 0.352 0.000 0.763 139 G HN 0.267 nan 8.290 nan 0.000 0.554 140 L N 0.643 122.003 121.223 0.228 0.000 2.056 140 L HA 0.003 4.346 4.340 0.005 0.000 0.207 140 L C 2.768 179.686 176.870 0.080 0.000 1.078 140 L CA 1.528 56.443 54.840 0.125 0.000 0.749 140 L CB -0.822 41.229 42.059 -0.013 0.000 0.901 140 L HN 0.247 nan 8.230 nan 0.000 0.433 141 C N -0.316 119.087 119.300 0.172 0.000 2.413 141 C HA -0.122 4.341 4.460 0.005 0.000 0.277 141 C C 2.986 178.063 174.990 0.146 0.000 1.265 141 C CA 0.675 59.740 59.018 0.078 0.000 1.752 141 C CB -1.704 26.049 27.740 0.022 0.000 1.998 141 C HN 0.721 nan 8.230 nan 0.000 0.489 142 A N -0.906 122.159 122.820 0.408 0.000 1.872 142 A HA -0.169 4.153 4.320 0.005 0.000 0.214 142 A C 2.122 179.766 177.584 0.100 0.000 1.187 142 A CA 2.013 54.274 52.037 0.373 0.000 0.614 142 A CB -1.034 18.195 19.000 0.380 0.000 0.826 142 A HN 0.653 nan 8.150 nan 0.000 0.442 143 C N -1.165 118.161 119.300 0.043 0.000 2.435 143 C HA -0.020 4.443 4.460 0.005 0.000 0.279 143 C C 2.703 177.563 174.990 -0.217 0.000 1.321 143 C CA 0.919 59.904 59.018 -0.055 0.000 1.752 143 C CB -1.173 26.553 27.740 -0.023 0.000 1.959 143 C HN 0.440 nan 8.230 nan 0.000 0.500 144 V N -0.083 119.606 119.914 -0.373 0.000 2.379 144 V HA -0.139 3.984 4.120 0.005 0.000 0.245 144 V C 2.446 178.030 176.094 -0.851 0.000 1.044 144 V CA 1.783 63.602 62.300 -0.801 0.000 1.036 144 V CB -0.612 30.450 31.823 -1.268 0.000 0.664 144 V HN 0.458 nan 8.190 nan 0.000 0.453 145 V N 0.344 120.004 119.914 -0.423 0.000 2.490 145 V HA -0.247 3.876 4.120 0.005 0.000 0.250 145 V C 2.217 178.296 176.094 -0.025 0.000 1.061 145 V CA 2.255 64.515 62.300 -0.066 0.000 1.064 145 V CB -0.490 31.459 31.823 0.209 0.000 0.670 145 V HN 0.611 nan 8.190 nan 0.000 0.461 146 D N -0.327 120.020 120.400 -0.088 0.000 2.123 146 D HA -0.147 4.496 4.640 0.005 0.000 0.196 146 D C 2.158 178.407 176.300 -0.086 0.000 0.992 146 D CA 1.616 55.583 54.000 -0.056 0.000 0.833 146 D CB -0.401 40.362 40.800 -0.062 0.000 0.954 146 D HN 0.401 nan 8.370 nan 0.000 0.455 147 V N 0.467 120.257 119.914 -0.207 0.000 2.295 147 V HA -0.214 3.909 4.120 0.005 0.000 0.246 147 V C 2.307 178.352 176.094 -0.081 0.000 1.049 147 V CA 1.241 63.419 62.300 -0.203 0.000 1.024 147 V CB -0.490 31.120 31.823 -0.354 0.000 0.648 147 V HN 0.261 nan 8.190 nan 0.000 0.447 148 W N 0.404 121.635 121.300 -0.114 0.000 2.363 148 W HA -0.072 4.590 4.660 0.004 0.000 0.296 148 W C 2.688 179.100 176.519 -0.178 0.000 1.212 148 W CA 1.401 58.667 57.345 -0.133 0.000 1.260 148 W CB -0.919 28.479 29.460 -0.103 0.000 1.131 148 W HN 0.211 nan 8.180 nan 0.000 0.530 149 R N 0.723 121.283 120.500 0.101 0.000 2.073 149 R HA -0.159 4.184 4.340 0.005 0.000 0.234 149 R C 1.762 178.005 176.300 -0.095 0.000 1.134 149 R CA 1.737 57.839 56.100 0.003 0.000 0.952 149 R CB -0.475 29.917 30.300 0.153 0.000 0.850 149 R HN 0.002 nan 8.270 nan 0.000 0.433 150 N N 0.755 119.437 118.700 -0.030 0.000 2.272 150 N HA -0.183 4.560 4.740 0.005 0.000 0.185 150 N C 1.301 176.769 175.510 -0.069 0.000 1.014 150 N CA 1.193 54.223 53.050 -0.032 0.000 0.870 150 N CB -0.123 38.350 38.487 -0.023 0.000 0.975 150 N HN 0.328 nan 8.380 nan 0.000 0.433 151 E N 0.731 120.875 120.200 -0.094 0.000 2.479 151 E HA 0.043 4.396 4.350 0.005 0.000 0.193 151 E C -0.277 176.197 176.600 -0.210 0.000 1.049 151 E CA 0.115 56.457 56.400 -0.098 0.000 0.870 151 E CB 0.157 29.841 29.700 -0.027 0.000 0.944 151 E HN -0.042 nan 8.360 nan 0.000 0.492 152 K N -0.791 119.335 120.400 -0.456 0.000 3.230 152 K HA -0.167 4.156 4.320 0.005 0.000 0.285 152 K C -0.628 175.528 176.600 -0.740 0.000 1.196 152 K CA 0.777 56.502 56.287 -0.936 0.000 0.838 152 K CB -2.196 30.077 32.500 -0.379 0.000 1.262 152 K HN 0.203 nan 8.250 nan 0.000 0.492 153 L N 1.046 121.987 121.223 -0.470 0.000 2.648 153 L HA 0.219 4.561 4.340 0.005 0.000 0.238 153 L C 0.955 177.747 176.870 -0.129 0.000 1.316 153 L CA -0.457 54.237 54.840 -0.243 0.000 1.241 153 L CB -0.314 41.618 42.059 -0.211 0.000 1.499 153 L HN 0.063 nan 8.230 nan 0.000 0.411 154 F N 0.171 120.177 119.950 0.094 0.000 2.171 154 F HA -0.235 4.295 4.527 0.005 0.000 0.300 154 F C 2.791 178.766 175.800 0.293 0.000 1.090 154 F CA 1.545 59.645 58.000 0.167 0.000 1.293 154 F CB -0.565 38.507 39.000 0.120 0.000 1.013 154 F HN 0.481 nan 8.300 nan 0.000 0.486 155 S N 0.182 116.092 115.700 0.349 0.000 2.507 155 S HA -0.129 4.344 4.470 0.005 0.000 0.235 155 S C 1.871 176.507 174.600 0.060 0.000 0.988 155 S CA 0.478 58.822 58.200 0.239 0.000 0.944 155 S CB -0.611 62.652 63.200 0.105 0.000 0.762 155 S HN 0.400 nan 8.310 nan 0.000 0.526 156 R N 0.711 121.219 120.500 0.013 0.000 2.237 156 R HA -0.007 4.336 4.340 0.005 0.000 0.219 156 R C 2.123 178.467 176.300 0.073 0.000 1.080 156 R CA 1.121 57.106 56.100 -0.190 0.000 0.995 156 R CB -0.427 29.246 30.300 -1.045 0.000 0.875 156 R HN 0.861 nan 8.270 nan 0.000 0.462 157 W N 2.163 123.565 121.300 0.169 0.000 2.341 157 W HA -0.184 4.479 4.660 0.004 0.000 0.283 157 W C 0.574 177.178 176.519 0.142 0.000 1.215 157 W CA 0.623 58.099 57.345 0.218 0.000 1.211 157 W CB -0.538 29.037 29.460 0.192 0.000 1.131 157 W HN -0.120 nan 8.180 nan 0.000 0.552 158 K N 0.881 120.785 120.400 -0.827 0.000 2.152 158 K HA -0.204 4.119 4.320 0.005 0.000 0.206 158 K C 1.716 178.072 176.600 -0.408 0.000 1.048 158 K CA 1.559 57.323 56.287 -0.871 0.000 0.933 158 K CB -1.200 30.803 32.500 -0.829 0.000 0.721 158 K HN 0.353 nan 8.250 nan 0.000 0.447 159 Y N 0.620 120.803 120.300 -0.195 0.000 2.274 159 Y HA -0.242 4.311 4.550 0.005 0.000 0.290 159 Y C 2.694 178.657 175.900 0.106 0.000 1.145 159 Y CA 0.766 58.862 58.100 -0.007 0.000 1.203 159 Y CB -0.641 37.848 38.460 0.049 0.000 0.984 159 Y HN 0.048 nan 8.280 nan 0.000 0.533 160 C N -0.054 119.351 119.300 0.175 0.000 2.413 160 C HA -0.206 4.257 4.460 0.005 0.000 0.276 160 C C 2.672 177.563 174.990 -0.165 0.000 1.248 160 C CA 0.924 59.875 59.018 -0.112 0.000 1.742 160 C CB -1.416 25.937 27.740 -0.645 0.000 2.017 160 C HN 0.518 nan 8.230 nan 0.000 0.481 161 L N 0.383 121.549 121.223 -0.095 0.000 2.056 161 L HA -0.133 4.210 4.340 0.005 0.000 0.207 161 L C 2.838 179.780 176.870 0.121 0.000 1.078 161 L CA 1.519 56.389 54.840 0.050 0.000 0.749 161 L CB -0.863 41.226 42.059 0.051 0.000 0.901 161 L HN 0.339 nan 8.230 nan 0.000 0.433 162 R N 0.658 121.174 120.500 0.026 0.000 2.083 162 R HA -0.199 4.144 4.340 0.005 0.000 0.237 162 R C 2.369 178.720 176.300 0.084 0.000 1.137 162 R CA 1.652 57.767 56.100 0.025 0.000 0.951 162 R CB -0.263 30.005 30.300 -0.053 0.000 0.851 162 R HN 0.341 nan 8.270 nan 0.000 0.434 163 A N 1.149 124.039 122.820 0.116 0.000 1.902 163 A HA -0.136 4.187 4.320 0.005 0.000 0.217 163 A C 2.082 179.740 177.584 0.123 0.000 1.181 163 A CA 1.294 53.384 52.037 0.088 0.000 0.623 163 A CB -0.423 18.635 19.000 0.098 0.000 0.818 163 A HN 0.300 nan 8.150 nan 0.000 0.443 164 I N 0.130 120.793 120.570 0.154 0.000 2.226 164 I HA -0.213 3.960 4.170 0.005 0.000 0.245 164 I C 2.213 178.488 176.117 0.264 0.000 1.100 164 I CA 1.568 63.014 61.300 0.244 0.000 1.374 164 I CB -1.253 36.934 38.000 0.312 0.000 1.057 164 I HN 0.376 nan 8.210 nan 0.000 0.413 165 K N 0.491 121.024 120.400 0.221 0.000 2.097 165 K HA -0.132 4.191 4.320 0.005 0.000 0.206 165 K C 2.193 178.841 176.600 0.079 0.000 1.049 165 K CA 1.072 57.420 56.287 0.102 0.000 0.933 165 K CB -0.207 32.305 32.500 0.021 0.000 0.717 165 K HN 0.277 nan 8.250 nan 0.000 0.442 166 L N -0.620 120.664 121.223 0.100 0.000 2.083 166 L HA -0.160 4.182 4.340 0.005 0.000 0.209 166 L C 2.195 179.135 176.870 0.117 0.000 1.083 166 L CA 1.186 56.078 54.840 0.086 0.000 0.752 166 L CB -0.157 41.956 42.059 0.089 0.000 0.899 166 L HN 0.114 nan 8.230 nan 0.000 0.433 167 F N -0.692 119.269 119.950 0.017 0.000 2.559 167 F HA 0.278 4.808 4.527 0.004 0.000 0.286 167 F C 0.907 176.732 175.800 0.040 0.000 1.108 167 F CA 0.018 58.029 58.000 0.020 0.000 1.436 167 F CB 0.776 39.788 39.000 0.020 0.000 1.130 167 F HN -0.264 nan 8.300 nan 0.000 0.584 168 I N 2.320 123.036 120.570 0.243 0.000 2.420 168 I HA 0.182 4.355 4.170 0.005 0.000 0.282 168 I C -0.794 175.392 176.117 0.114 0.000 1.019 168 I CA -1.009 60.405 61.300 0.190 0.000 1.130 168 I CB 0.659 38.820 38.000 0.268 0.000 1.262 168 I HN 0.088 nan 8.210 nan 0.000 0.454 169 N N 3.869 122.605 118.700 0.061 0.000 2.327 169 N HA 0.081 4.823 4.740 0.005 0.000 0.257 169 N C 0.420 175.972 175.510 0.070 0.000 1.281 169 N CA -0.225 52.853 53.050 0.046 0.000 0.942 169 N CB 0.600 39.100 38.487 0.022 0.000 1.199 169 N HN 0.318 nan 8.380 nan 0.000 0.532 170 D N -1.777 118.657 120.400 0.057 0.000 2.178 170 D HA -0.156 4.487 4.640 0.005 0.000 0.202 170 D C 1.524 177.870 176.300 0.076 0.000 0.974 170 D CA 1.278 55.314 54.000 0.059 0.000 0.841 170 D CB -0.516 40.307 40.800 0.037 0.000 0.953 170 D HN 0.774 nan 8.370 nan 0.000 0.478 171 H N -0.041 119.030 119.070 0.003 0.000 2.321 171 H HA -0.053 4.506 4.556 0.005 0.000 0.300 171 H C 1.974 177.302 175.328 -0.001 0.000 1.087 171 H CA 1.519 57.566 56.048 -0.002 0.000 1.319 171 H CB 0.103 29.858 29.762 -0.012 0.000 1.379 171 H HN -0.070 nan 8.280 nan 0.000 0.501 172 M N -0.173 119.479 119.600 0.086 0.000 2.200 172 M HA -0.090 4.393 4.480 0.005 0.000 0.265 172 M C 2.419 178.719 176.300 0.001 0.000 1.066 172 M CA 0.957 56.272 55.300 0.025 0.000 1.127 172 M CB -0.703 31.939 32.600 0.070 0.000 1.379 172 M HN 0.370 nan 8.290 nan 0.000 0.420 173 L N 0.066 121.317 121.223 0.046 0.000 2.042 173 L HA -0.270 4.073 4.340 0.005 0.000 0.210 173 L C 2.109 178.987 176.870 0.013 0.000 1.076 173 L CA 1.182 56.061 54.840 0.064 0.000 0.749 173 L CB -0.756 41.371 42.059 0.114 0.000 0.893 173 L HN 0.265 nan 8.230 nan 0.000 0.432 174 D N 0.044 120.425 120.400 -0.031 0.000 2.144 174 D HA -0.169 4.474 4.640 0.005 0.000 0.199 174 D C 2.215 178.460 176.300 -0.092 0.000 0.984 174 D CA 1.197 55.159 54.000 -0.063 0.000 0.834 174 D CB -0.011 40.726 40.800 -0.105 0.000 0.955 174 D HN 0.300 nan 8.370 nan 0.000 0.465 175 K N 0.133 120.445 120.400 -0.146 0.000 2.057 175 K HA -0.014 4.309 4.320 0.005 0.000 0.206 175 K C 2.323 178.859 176.600 -0.106 0.000 1.050 175 K CA 0.485 56.683 56.287 -0.148 0.000 0.935 175 K CB 0.024 32.410 32.500 -0.189 0.000 0.715 175 K HN 0.151 nan 8.250 nan 0.000 0.439 176 I N 1.356 121.879 120.570 -0.078 0.000 2.226 176 I HA -0.307 3.866 4.170 0.005 0.000 0.245 176 I C 2.549 178.681 176.117 0.025 0.000 1.100 176 I CA 1.218 62.495 61.300 -0.038 0.000 1.374 176 I CB -0.203 37.806 38.000 0.014 0.000 1.057 176 I HN 0.157 nan 8.210 nan 0.000 0.413 177 K N 0.890 121.302 120.400 0.021 0.000 2.020 177 K HA -0.209 4.114 4.320 0.005 0.000 0.212 177 K C 2.256 178.873 176.600 0.028 0.000 1.050 177 K CA 2.139 58.444 56.287 0.030 0.000 0.929 177 K CB -0.038 32.475 32.500 0.022 0.000 0.714 177 K HN 0.182 nan 8.250 nan 0.000 0.443 178 S N 0.926 116.630 115.700 0.005 0.000 2.382 178 S HA -0.123 4.350 4.470 0.005 0.000 0.228 178 S C 1.916 176.530 174.600 0.024 0.000 1.027 178 S CA 1.334 59.539 58.200 0.009 0.000 0.991 178 S CB -0.254 62.938 63.200 -0.012 0.000 0.823 178 S HN 0.273 nan 8.310 nan 0.000 0.469 179 I N 1.313 121.892 120.570 0.015 0.000 2.179 179 I HA -0.206 3.967 4.170 0.005 0.000 0.242 179 I C 2.135 178.304 176.117 0.086 0.000 1.088 179 I CA 1.194 62.519 61.300 0.041 0.000 1.357 179 I CB -0.355 37.647 38.000 0.004 0.000 1.051 179 I HN 0.233 nan 8.210 nan 0.000 0.409 180 L N -0.063 121.222 121.223 0.103 0.000 2.042 180 L HA -0.274 4.069 4.340 0.005 0.000 0.210 180 L C 2.676 179.594 176.870 0.080 0.000 1.076 180 L CA 1.520 56.425 54.840 0.107 0.000 0.749 180 L CB -0.603 41.513 42.059 0.094 0.000 0.893 180 L HN 0.323 nan 8.230 nan 0.000 0.432 181 Q N -0.349 119.491 119.800 0.067 0.000 2.061 181 Q HA -0.201 4.142 4.340 0.005 0.000 0.204 181 Q C 2.059 178.101 176.000 0.069 0.000 0.984 181 Q CA 1.565 57.405 55.803 0.062 0.000 0.846 181 Q CB -0.187 28.582 28.738 0.052 0.000 0.902 181 Q HN 0.512 nan 8.270 nan 0.000 0.421 182 N N 0.663 119.406 118.700 0.071 0.000 2.120 182 N HA -0.135 4.608 4.740 0.005 0.000 0.188 182 N C 1.648 177.227 175.510 0.115 0.000 1.024 182 N CA 1.187 54.287 53.050 0.085 0.000 0.852 182 N CB -0.214 38.316 38.487 0.072 0.000 1.003 182 N HN 0.212 nan 8.380 nan 0.000 0.424 183 R N 0.453 121.017 120.500 0.107 0.000 2.096 183 R HA 0.045 4.388 4.340 0.005 0.000 0.235 183 R C 2.272 178.659 176.300 0.144 0.000 1.127 183 R CA 0.698 56.873 56.100 0.125 0.000 0.968 183 R CB -0.315 30.052 30.300 0.110 0.000 0.861 183 R HN 0.210 nan 8.270 nan 0.000 0.440 184 L N -0.015 121.270 121.223 0.104 0.000 2.056 184 L HA -0.146 4.197 4.340 0.005 0.000 0.207 184 L C 2.342 179.258 176.870 0.077 0.000 1.078 184 L CA 0.832 55.720 54.840 0.080 0.000 0.749 184 L CB -0.382 41.709 42.059 0.053 0.000 0.901 184 L HN 0.014 nan 8.230 nan 0.000 0.433 185 V N -0.876 119.088 119.914 0.083 0.000 2.332 185 V HA -0.354 3.769 4.120 0.005 0.000 0.248 185 V C 2.216 178.357 176.094 0.079 0.000 1.055 185 V CA 1.999 64.340 62.300 0.067 0.000 1.038 185 V CB -0.641 31.225 31.823 0.070 0.000 0.651 185 V HN 0.416 nan 8.190 nan 0.000 0.450 186 Y N -0.040 120.273 120.300 0.021 0.000 2.242 186 Y HA -0.178 4.374 4.550 0.004 0.000 0.291 186 Y C 2.408 178.318 175.900 0.018 0.000 1.137 186 Y CA 1.649 59.762 58.100 0.021 0.000 1.181 186 Y CB -0.092 38.385 38.460 0.029 0.000 0.989 186 Y HN 0.015 nan 8.280 nan 0.000 0.527 187 V N 0.503 120.512 119.914 0.160 0.000 2.343 187 V HA -0.318 3.804 4.120 0.005 0.000 0.247 187 V C 2.055 178.137 176.094 -0.020 0.000 1.051 187 V CA 2.385 64.731 62.300 0.076 0.000 1.036 187 V CB -0.471 31.406 31.823 0.090 0.000 0.654 187 V HN 0.451 nan 8.190 nan 0.000 0.451 188 E N -0.665 119.522 120.200 -0.022 0.000 2.038 188 E HA -0.149 4.204 4.350 0.005 0.000 0.195 188 E C 1.104 177.652 176.600 -0.086 0.000 1.000 188 E CA 1.070 57.443 56.400 -0.044 0.000 0.803 188 E CB -0.075 29.607 29.700 -0.031 0.000 0.750 188 E HN 0.515 nan 8.360 nan 0.000 0.448 189 M N 0.000 119.520 119.600 -0.134 0.000 2.572 189 M HA 0.000 4.483 4.480 0.005 0.000 0.227 189 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 189 M CB 0.000 32.512 32.600 -0.147 0.000 1.302 189 M HN 0.000 nan 8.290 nan 0.000 0.411