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 3fgg_1_B DATA FIRST_RESID 15 DATA SEQUENCE HAGTXTLEAY XRFSAKLSEA KDEXGTKEYE VFTKELKKLT NAKLAYGDAN DATA SEQUENCE GNIDYDALSP EKREEXKTVS XGLQPYFDKL NGHKSSKEVL TQEEFDRYXE DATA SEQUENCE ALXTHEIVRV KTKSTGAIKV EEVPEAYKER FXKAEQFXEY VDEKVR 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 15 H HA 0.000 nan 4.556 nan 0.000 0.296 15 H C 0.000 175.330 175.328 0.004 0.000 0.993 15 H CA 0.000 56.050 56.048 0.004 0.000 1.023 15 H CB 0.000 29.765 29.762 0.005 0.000 1.292 16 A N 1.670 124.554 122.820 0.107 0.000 1.940 16 A HA -0.110 4.197 4.320 -0.020 0.000 0.219 16 A C 2.398 180.012 177.584 0.049 0.000 1.176 16 A CA 1.988 54.060 52.037 0.059 0.000 0.631 16 A CB -0.638 18.382 19.000 0.034 0.000 0.814 16 A HN 0.751 nan 8.150 nan 0.000 0.446 17 G N -0.861 107.967 108.800 0.048 0.000 2.453 17 G HA2 0.012 3.960 3.960 -0.020 0.000 0.215 17 G HA3 0.012 3.960 3.960 -0.020 0.000 0.215 17 G C 1.099 176.008 174.900 0.015 0.000 1.201 17 G CA 1.273 46.382 45.100 0.015 0.000 0.784 17 G HN 0.453 nan 8.290 nan 0.000 0.545 21 L N 2.435 123.690 121.223 0.053 0.000 1.989 21 L HA 0.079 4.406 4.340 -0.020 0.000 0.211 21 L C 2.093 179.059 176.870 0.161 0.000 1.071 21 L CA 2.305 57.190 54.840 0.075 0.000 0.749 21 L CB -0.552 41.524 42.059 0.029 0.000 0.890 21 L HN 0.338 nan 8.230 nan 0.000 0.431 22 E N -0.391 119.878 120.200 0.114 0.000 2.058 22 E HA -0.229 4.108 4.350 -0.020 0.000 0.194 22 E C 2.144 178.825 176.600 0.135 0.000 0.997 22 E CA 1.264 57.732 56.400 0.112 0.000 0.801 22 E CB -0.372 29.374 29.700 0.078 0.000 0.746 22 E HN 0.677 nan 8.360 nan 0.000 0.450 23 A N 0.720 123.620 122.820 0.133 0.000 1.969 23 A HA -0.143 4.165 4.320 -0.020 0.000 0.218 23 A C 1.170 178.870 177.584 0.194 0.000 1.169 23 A CA 0.630 52.747 52.037 0.134 0.000 0.635 23 A CB -0.543 18.511 19.000 0.090 0.000 0.810 23 A HN 0.314 nan 8.150 nan 0.000 0.445 27 F N 1.429 121.366 119.950 -0.021 0.000 2.187 27 F HA 0.143 4.661 4.527 -0.015 0.000 0.295 27 F C 2.167 177.957 175.800 -0.015 0.000 1.091 27 F CA 1.919 59.922 58.000 0.006 0.000 1.308 27 F CB -0.173 38.827 39.000 -0.001 0.000 1.030 27 F HN 0.083 nan 8.300 nan 0.000 0.487 28 S N 0.179 115.835 115.700 -0.073 0.000 2.365 28 S HA -0.249 4.209 4.470 -0.020 0.000 0.225 28 S C 2.347 176.879 174.600 -0.112 0.000 1.039 28 S CA 1.483 59.593 58.200 -0.151 0.000 1.033 28 S CB -0.837 62.229 63.200 -0.224 0.000 0.887 28 S HN 0.488 nan 8.310 nan 0.000 0.447 29 A N 1.741 124.519 122.820 -0.069 0.000 1.908 29 A HA -0.097 4.211 4.320 -0.020 0.000 0.218 29 A C 2.192 179.740 177.584 -0.059 0.000 1.181 29 A CA 1.527 53.537 52.037 -0.045 0.000 0.627 29 A CB -0.513 18.478 19.000 -0.014 0.000 0.818 29 A HN 0.489 nan 8.150 nan 0.000 0.445 30 K N -0.146 120.200 120.400 -0.090 0.000 2.097 30 K HA -0.015 4.293 4.320 -0.020 0.000 0.205 30 K C 1.888 178.441 176.600 -0.078 0.000 1.050 30 K CA 0.991 57.232 56.287 -0.076 0.000 0.938 30 K CB -0.627 31.826 32.500 -0.078 0.000 0.718 30 K HN 0.560 nan 8.250 nan 0.000 0.442 31 L N 0.892 122.001 121.223 -0.190 0.000 2.083 31 L HA -0.178 4.149 4.340 -0.020 0.000 0.209 31 L C 2.715 179.588 176.870 0.005 0.000 1.083 31 L CA 1.219 56.010 54.840 -0.081 0.000 0.752 31 L CB -0.534 41.464 42.059 -0.103 0.000 0.899 31 L HN 0.198 nan 8.230 nan 0.000 0.433 32 S N -0.260 115.422 115.700 -0.030 0.000 2.368 32 S HA -0.258 4.200 4.470 -0.020 0.000 0.224 32 S C 1.952 176.519 174.600 -0.054 0.000 1.029 32 S CA 1.633 59.813 58.200 -0.033 0.000 0.988 32 S CB -0.150 63.030 63.200 -0.034 0.000 0.838 32 S HN 0.496 nan 8.310 nan 0.000 0.462 33 E N 0.282 120.458 120.200 -0.041 0.000 2.150 33 E HA -0.075 4.263 4.350 -0.020 0.000 0.193 33 E C 2.023 178.594 176.600 -0.048 0.000 0.985 33 E CA 0.903 57.280 56.400 -0.039 0.000 0.814 33 E CB -0.382 29.307 29.700 -0.018 0.000 0.752 33 E HN 0.650 nan 8.360 nan 0.000 0.466 34 A N 1.529 124.326 122.820 -0.038 0.000 1.898 34 A HA -0.190 4.118 4.320 -0.020 0.000 0.216 34 A C 2.106 179.610 177.584 -0.134 0.000 1.181 34 A CA 1.618 53.603 52.037 -0.087 0.000 0.620 34 A CB -0.426 18.449 19.000 -0.209 0.000 0.819 34 A HN 0.202 nan 8.150 nan 0.000 0.442 35 K N -0.500 119.765 120.400 -0.226 0.000 2.063 35 K HA -0.237 4.070 4.320 -0.020 0.000 0.208 35 K C 1.677 178.026 176.600 -0.417 0.000 1.048 35 K CA 1.901 57.776 56.287 -0.688 0.000 0.928 35 K CB -0.227 31.942 32.500 -0.553 0.000 0.713 35 K HN 0.411 nan 8.250 nan 0.000 0.442 36 D N 0.153 120.416 120.400 -0.229 0.000 2.149 36 D HA -0.050 4.577 4.640 -0.020 0.000 0.201 36 D C 0.204 176.430 176.300 -0.124 0.000 0.972 36 D CA 0.918 54.824 54.000 -0.156 0.000 0.835 36 D CB 0.299 41.037 40.800 -0.103 0.000 0.966 36 D HN 0.285 nan 8.370 nan 0.000 0.476 40 T N 0.061 114.633 114.554 0.030 0.000 2.708 40 T HA -0.113 4.224 4.350 -0.020 0.000 0.266 40 T C 2.249 177.004 174.700 0.093 0.000 1.037 40 T CA 1.772 63.908 62.100 0.060 0.000 1.146 40 T CB -0.142 68.746 68.868 0.033 0.000 0.865 40 T HN 0.498 nan 8.240 nan 0.000 0.435 41 K N 0.958 121.394 120.400 0.061 0.000 2.001 41 K HA -0.116 4.191 4.320 -0.020 0.000 0.208 41 K C 2.418 179.057 176.600 0.065 0.000 1.048 41 K CA 1.455 57.775 56.287 0.056 0.000 0.932 41 K CB -0.125 32.396 32.500 0.035 0.000 0.715 41 K HN 0.398 nan 8.250 nan 0.000 0.437 42 E N -0.466 119.769 120.200 0.059 0.000 2.114 42 E HA -0.291 4.047 4.350 -0.020 0.000 0.199 42 E C 1.866 178.517 176.600 0.085 0.000 1.008 42 E CA 1.668 58.099 56.400 0.053 0.000 0.810 42 E CB -0.263 29.452 29.700 0.025 0.000 0.739 42 E HN 0.481 nan 8.360 nan 0.000 0.456 43 Y N 0.955 121.249 120.300 -0.009 0.000 2.314 43 Y HA -0.041 4.497 4.550 -0.020 0.000 0.293 43 Y C 1.920 177.872 175.900 0.086 0.000 1.129 43 Y CA 1.625 59.736 58.100 0.018 0.000 1.201 43 Y CB 0.080 38.526 38.460 -0.023 0.000 0.999 43 Y HN 0.084 nan 8.280 nan 0.000 0.541 44 E N -0.614 119.625 120.200 0.065 0.000 2.038 44 E HA -0.207 4.130 4.350 -0.020 0.000 0.195 44 E C 2.217 178.780 176.600 -0.062 0.000 1.000 44 E CA 1.920 58.310 56.400 -0.017 0.000 0.803 44 E CB -0.291 29.432 29.700 0.038 0.000 0.750 44 E HN 0.289 nan 8.360 nan 0.000 0.448 45 V N 0.758 120.667 119.914 -0.009 0.000 2.343 45 V HA -0.248 3.860 4.120 -0.020 0.000 0.247 45 V C 1.982 178.066 176.094 -0.017 0.000 1.051 45 V CA 1.871 64.168 62.300 -0.005 0.000 1.036 45 V CB -0.463 31.375 31.823 0.024 0.000 0.654 45 V HN 0.298 nan 8.190 nan 0.000 0.451 46 F N 1.144 120.974 119.950 -0.200 0.000 2.186 46 F HA -0.180 4.344 4.527 -0.005 0.000 0.299 46 F C 2.374 177.993 175.800 -0.301 0.000 1.090 46 F CA 2.113 59.961 58.000 -0.253 0.000 1.307 46 F CB -0.418 38.398 39.000 -0.306 0.000 1.019 46 F HN 0.101 nan 8.300 nan 0.000 0.489 47 T N 0.275 114.619 114.554 -0.349 0.000 2.821 47 T HA -0.173 4.165 4.350 -0.020 0.000 0.267 47 T C 1.904 176.420 174.700 -0.306 0.000 1.046 47 T CA 1.534 63.371 62.100 -0.439 0.000 1.139 47 T CB -0.212 68.371 68.868 -0.474 0.000 0.871 47 T HN 0.186 nan 8.240 nan 0.000 0.454 48 K N 0.697 120.968 120.400 -0.215 0.000 2.002 48 K HA -0.107 4.201 4.320 -0.020 0.000 0.209 48 K C 2.477 178.989 176.600 -0.146 0.000 1.048 48 K CA 1.199 57.404 56.287 -0.137 0.000 0.930 48 K CB 0.044 32.492 32.500 -0.085 0.000 0.714 48 K HN 0.162 nan 8.250 nan 0.000 0.438 49 E N 0.621 120.715 120.200 -0.176 0.000 2.077 49 E HA -0.198 4.140 4.350 -0.020 0.000 0.193 49 E C 1.998 178.489 176.600 -0.183 0.000 0.989 49 E CA 0.789 57.101 56.400 -0.148 0.000 0.800 49 E CB -0.277 29.345 29.700 -0.130 0.000 0.746 49 E HN 0.178 nan 8.360 nan 0.000 0.452 50 L N 1.280 122.294 121.223 -0.348 0.000 2.191 50 L HA -0.140 4.187 4.340 -0.020 0.000 0.212 50 L C 2.170 178.962 176.870 -0.130 0.000 1.103 50 L CA 1.582 56.253 54.840 -0.282 0.000 0.769 50 L CB -0.242 41.500 42.059 -0.527 0.000 0.908 50 L HN -0.085 nan 8.230 nan 0.000 0.438 51 K N -0.380 119.943 120.400 -0.128 0.000 2.103 51 K HA -0.104 4.204 4.320 -0.020 0.000 0.204 51 K C 2.021 178.605 176.600 -0.028 0.000 1.052 51 K CA 1.278 57.529 56.287 -0.061 0.000 0.945 51 K CB -0.005 32.459 32.500 -0.060 0.000 0.722 51 K HN 0.221 nan 8.250 nan 0.000 0.443 52 K N 0.094 120.476 120.400 -0.030 0.000 2.032 52 K HA -0.182 4.126 4.320 -0.020 0.000 0.209 52 K C 1.975 178.593 176.600 0.030 0.000 1.048 52 K CA 1.548 57.837 56.287 0.004 0.000 0.927 52 K CB -0.332 32.172 32.500 0.006 0.000 0.712 52 K HN 0.081 nan 8.250 nan 0.000 0.441 53 L N 1.368 122.607 121.223 0.026 0.000 2.017 53 L HA -0.177 4.150 4.340 -0.020 0.000 0.208 53 L C 2.483 179.385 176.870 0.052 0.000 1.073 53 L CA 2.262 57.139 54.840 0.062 0.000 0.745 53 L CB -0.984 41.126 42.059 0.084 0.000 0.894 53 L HN 0.354 nan 8.230 nan 0.000 0.432 54 T N -3.366 111.208 114.554 0.033 0.000 2.821 54 T HA -0.126 4.212 4.350 -0.020 0.000 0.267 54 T C 1.846 176.555 174.700 0.015 0.000 1.046 54 T CA 1.218 63.336 62.100 0.029 0.000 1.139 54 T CB -0.663 68.229 68.868 0.039 0.000 0.871 54 T HN 0.293 nan 8.240 nan 0.000 0.454 55 N N 2.473 121.178 118.700 0.009 0.000 2.104 55 N HA 0.024 4.752 4.740 -0.020 0.000 0.190 55 N C 2.234 177.736 175.510 -0.013 0.000 1.024 55 N CA 1.670 54.716 53.050 -0.008 0.000 0.853 55 N CB -0.924 37.560 38.487 -0.005 0.000 1.008 55 N HN 0.641 nan 8.380 nan 0.000 0.424 56 A N 1.543 124.392 122.820 0.048 0.000 1.902 56 A HA -0.118 4.189 4.320 -0.020 0.000 0.217 56 A C 2.027 179.662 177.584 0.086 0.000 1.181 56 A CA 1.254 53.371 52.037 0.134 0.000 0.623 56 A CB -0.203 18.913 19.000 0.194 0.000 0.818 56 A HN 0.124 nan 8.150 nan 0.000 0.443 57 K N -0.545 119.878 120.400 0.038 0.000 2.148 57 K HA -0.040 4.268 4.320 -0.020 0.000 0.204 57 K C 1.669 178.250 176.600 -0.032 0.000 1.050 57 K CA 0.791 57.081 56.287 0.004 0.000 0.942 57 K CB -0.583 31.917 32.500 -0.001 0.000 0.724 57 K HN 0.387 nan 8.250 nan 0.000 0.446 58 L N 0.806 121.999 121.223 -0.050 0.000 2.109 58 L HA -0.031 4.296 4.340 -0.020 0.000 0.207 58 L C 2.376 179.158 176.870 -0.148 0.000 1.086 58 L CA 1.547 56.341 54.840 -0.077 0.000 0.760 58 L CB -0.890 41.132 42.059 -0.062 0.000 0.910 58 L HN 0.106 nan 8.230 nan 0.000 0.437 59 A N -2.129 120.539 122.820 -0.254 0.000 1.930 59 A HA -0.107 4.200 4.320 -0.020 0.000 0.215 59 A C 1.585 178.807 177.584 -0.603 0.000 1.176 59 A CA 1.306 53.030 52.037 -0.523 0.000 0.632 59 A CB -0.399 18.096 19.000 -0.840 0.000 0.819 59 A HN 0.442 nan 8.150 nan 0.000 0.445 60 Y N -1.023 119.239 120.300 -0.064 0.000 2.432 60 Y HA 0.348 4.886 4.550 -0.021 0.000 0.252 60 Y C 1.525 177.361 175.900 -0.106 0.000 1.097 60 Y CA -0.713 57.336 58.100 -0.086 0.000 1.250 60 Y CB -0.248 38.145 38.460 -0.112 0.000 1.245 60 Y HN 0.240 nan 8.280 nan 0.000 0.522 61 G N 0.990 109.797 108.800 0.012 0.000 2.539 61 G HA2 0.311 4.259 3.960 -0.020 0.000 0.258 61 G HA3 0.311 4.259 3.960 -0.020 0.000 0.258 61 G C -0.280 174.599 174.900 -0.034 0.000 1.202 61 G CA -0.285 44.798 45.100 -0.028 0.000 0.851 61 G HN 0.168 nan 8.290 nan 0.000 0.556 62 D N -0.173 120.202 120.400 -0.042 0.000 2.425 62 D HA 0.325 4.953 4.640 -0.020 0.000 0.274 62 D C 1.750 178.028 176.300 -0.037 0.000 1.242 62 D CA 0.134 54.110 54.000 -0.039 0.000 1.060 62 D CB 0.185 40.958 40.800 -0.044 0.000 1.112 62 D HN 0.398 nan 8.370 nan 0.000 0.561 63 A N -0.431 122.368 122.820 -0.035 0.000 2.032 63 A HA -0.252 4.056 4.320 -0.020 0.000 0.221 63 A C 1.604 179.168 177.584 -0.033 0.000 1.165 63 A CA 1.786 53.803 52.037 -0.033 0.000 0.645 63 A CB -1.147 17.835 19.000 -0.030 0.000 0.807 63 A HN 0.688 nan 8.150 nan 0.000 0.453 64 N N -1.384 117.296 118.700 -0.033 0.000 2.268 64 N HA 0.351 5.079 4.740 -0.020 0.000 0.204 64 N C 0.868 176.359 175.510 -0.031 0.000 1.124 64 N CA 0.427 53.459 53.050 -0.030 0.000 0.838 64 N CB 0.392 38.862 38.487 -0.028 0.000 0.994 64 N HN 0.548 nan 8.380 nan 0.000 0.489 65 G N 0.736 109.515 108.800 -0.034 0.000 2.166 65 G HA2 -0.290 3.658 3.960 -0.020 0.000 0.260 65 G HA3 -0.290 3.658 3.960 -0.020 0.000 0.260 65 G C -0.354 174.524 174.900 -0.037 0.000 0.986 65 G CA -0.196 44.884 45.100 -0.033 0.000 0.683 65 G HN 0.318 nan 8.290 nan 0.000 0.527 66 N N 0.093 118.767 118.700 -0.042 0.000 2.472 66 N HA 0.486 5.214 4.740 -0.020 0.000 0.277 66 N C 0.437 175.886 175.510 -0.102 0.000 1.081 66 N CA -0.044 52.975 53.050 -0.051 0.000 0.973 66 N CB 1.059 39.524 38.487 -0.036 0.000 1.105 66 N HN 0.315 nan 8.380 nan 0.000 0.470 67 I N 0.716 121.168 120.570 -0.197 0.000 2.385 67 I HA 0.039 4.197 4.170 -0.020 0.000 0.294 67 I C 0.582 176.471 176.117 -0.380 0.000 0.988 67 I CA -0.647 60.436 61.300 -0.361 0.000 1.265 67 I CB 0.986 38.550 38.000 -0.726 0.000 1.388 67 I HN 0.269 nan 8.210 nan 0.000 0.480 68 D N 5.698 125.948 120.400 -0.250 0.000 2.470 68 D HA 0.039 4.667 4.640 -0.020 0.000 0.226 68 D C 0.698 176.898 176.300 -0.166 0.000 1.196 68 D CA 0.129 54.033 54.000 -0.160 0.000 0.979 68 D CB 0.221 40.967 40.800 -0.091 0.000 1.059 68 D HN 0.322 nan 8.370 nan 0.000 0.515 69 Y N 1.072 121.346 120.300 -0.042 0.000 2.333 69 Y HA -0.144 4.394 4.550 -0.021 0.000 0.290 69 Y C 1.898 177.776 175.900 -0.038 0.000 1.144 69 Y CA 0.789 58.858 58.100 -0.052 0.000 1.228 69 Y CB 0.066 38.505 38.460 -0.034 0.000 0.985 69 Y HN 0.326 nan 8.280 nan 0.000 0.542 70 D N -0.520 119.961 120.400 0.135 0.000 2.264 70 D HA -0.090 4.538 4.640 -0.020 0.000 0.208 70 D C 2.117 178.446 176.300 0.048 0.000 0.966 70 D CA 1.080 55.145 54.000 0.108 0.000 0.864 70 D CB -0.250 40.656 40.800 0.177 0.000 0.933 70 D HN 0.355 nan 8.370 nan 0.000 0.499 71 A N 0.129 122.954 122.820 0.008 0.000 2.016 71 A HA 0.048 4.356 4.320 -0.020 0.000 0.217 71 A C 1.236 178.785 177.584 -0.058 0.000 1.162 71 A CA 0.187 52.212 52.037 -0.019 0.000 0.662 71 A CB -0.250 18.733 19.000 -0.029 0.000 0.812 71 A HN 0.152 nan 8.150 nan 0.000 0.450 72 L N 1.149 122.311 121.223 -0.102 0.000 2.464 72 L HA 0.171 4.499 4.340 -0.020 0.000 0.264 72 L C 1.103 177.925 176.870 -0.080 0.000 1.199 72 L CA -0.361 54.381 54.840 -0.163 0.000 0.818 72 L CB 0.739 42.666 42.059 -0.220 0.000 1.102 72 L HN 0.415 nan 8.230 nan 0.000 0.473 73 S N 1.063 116.715 115.700 -0.080 0.000 2.568 73 S HA 0.112 4.570 4.470 -0.020 0.000 0.282 73 S C -1.844 172.740 174.600 -0.028 0.000 1.338 73 S CA -1.060 57.117 58.200 -0.039 0.000 1.045 73 S CB 0.800 63.983 63.200 -0.029 0.000 0.873 73 S HN 0.421 nan 8.310 nan 0.000 0.516 74 P HA -0.199 nan 4.420 nan 0.000 0.216 74 P C 1.563 178.858 177.300 -0.007 0.000 1.150 74 P CA 1.519 64.614 63.100 -0.008 0.000 0.843 74 P CB -0.009 31.688 31.700 -0.006 0.000 0.787 75 E N 0.552 120.748 120.200 -0.007 0.000 2.038 75 E HA -0.274 4.063 4.350 -0.020 0.000 0.195 75 E C 2.018 178.617 176.600 -0.001 0.000 1.000 75 E CA 1.642 58.041 56.400 -0.002 0.000 0.803 75 E CB -0.336 29.365 29.700 0.002 0.000 0.750 75 E HN 0.029 nan 8.360 nan 0.000 0.448 76 K N 0.715 121.108 120.400 -0.013 0.000 2.097 76 K HA -0.149 4.159 4.320 -0.020 0.000 0.205 76 K C 2.449 179.048 176.600 -0.001 0.000 1.050 76 K CA 1.385 57.663 56.287 -0.016 0.000 0.938 76 K CB -0.150 32.305 32.500 -0.074 0.000 0.718 76 K HN 0.019 nan 8.250 nan 0.000 0.442 77 R N 0.686 121.186 120.500 -0.001 0.000 2.081 77 R HA -0.133 4.195 4.340 -0.020 0.000 0.235 77 R C 1.779 178.081 176.300 0.003 0.000 1.131 77 R CA 1.931 58.049 56.100 0.030 0.000 0.960 77 R CB -0.069 30.247 30.300 0.027 0.000 0.856 77 R HN 0.296 nan 8.270 nan 0.000 0.436 78 E N 0.282 120.479 120.200 -0.004 0.000 2.085 78 E HA -0.169 4.168 4.350 -0.020 0.000 0.194 78 E C 0.415 177.016 176.600 0.000 0.000 0.994 78 E CA 1.063 57.459 56.400 -0.008 0.000 0.801 78 E CB -0.012 29.686 29.700 -0.003 0.000 0.743 78 E HN 0.454 nan 8.360 nan 0.000 0.453 82 T N 1.314 115.860 114.554 -0.012 0.000 2.708 82 T HA -0.103 4.235 4.350 -0.020 0.000 0.266 82 T C 1.650 176.367 174.700 0.029 0.000 1.037 82 T CA 1.841 63.952 62.100 0.017 0.000 1.146 82 T CB -0.156 68.725 68.868 0.023 0.000 0.865 82 T HN 0.080 nan 8.240 nan 0.000 0.435 83 V N 2.060 121.989 119.914 0.026 0.000 2.287 83 V HA -0.143 3.965 4.120 -0.020 0.000 0.248 83 V C 1.852 177.972 176.094 0.042 0.000 1.053 83 V CA 1.537 63.854 62.300 0.029 0.000 1.027 83 V CB -0.896 30.947 31.823 0.033 0.000 0.646 83 V HN 0.643 nan 8.190 nan 0.000 0.447 87 L N 0.877 122.100 121.223 0.001 0.000 2.418 87 L HA 0.136 4.464 4.340 -0.020 0.000 0.218 87 L C 2.619 179.288 176.870 -0.336 0.000 1.125 87 L CA 0.947 55.670 54.840 -0.195 0.000 0.835 87 L CB 0.059 41.945 42.059 -0.289 0.000 0.953 87 L HN 0.226 nan 8.230 nan 0.000 0.454 88 Q N 1.146 120.950 119.800 0.007 0.000 2.124 88 Q HA -0.135 4.193 4.340 -0.020 0.000 0.202 88 Q C -0.697 175.417 176.000 0.190 0.000 0.977 88 Q CA 1.931 57.853 55.803 0.199 0.000 0.850 88 Q CB -1.014 27.962 28.738 0.398 0.000 0.901 88 Q HN 0.256 nan 8.270 nan 0.000 0.429 89 P HA -0.118 nan 4.420 nan 0.000 0.219 89 P C 0.673 178.040 177.300 0.112 0.000 1.150 89 P CA 0.927 64.100 63.100 0.122 0.000 0.814 89 P CB -0.296 31.451 31.700 0.078 0.000 0.787 90 Y N 0.070 120.334 120.300 -0.059 0.000 2.165 90 Y HA -0.240 4.293 4.550 -0.027 0.000 0.286 90 Y C 1.949 177.915 175.900 0.111 0.000 1.155 90 Y CA 1.661 59.732 58.100 -0.049 0.000 1.164 90 Y CB -1.016 37.386 38.460 -0.097 0.000 0.978 90 Y HN -0.207 nan 8.280 nan 0.000 0.513 91 F N 0.504 120.568 119.950 0.190 0.000 2.186 91 F HA -0.165 4.352 4.527 -0.017 0.000 0.299 91 F C 2.240 178.055 175.800 0.026 0.000 1.090 91 F CA 1.195 59.248 58.000 0.089 0.000 1.307 91 F CB -1.187 37.923 39.000 0.183 0.000 1.019 91 F HN 0.089 nan 8.300 nan 0.000 0.489 92 D N 0.350 120.901 120.400 0.252 0.000 2.104 92 D HA -0.192 4.436 4.640 -0.020 0.000 0.194 92 D C 2.264 178.599 176.300 0.057 0.000 0.994 92 D CA 1.261 55.367 54.000 0.176 0.000 0.830 92 D CB -0.393 40.520 40.800 0.187 0.000 0.959 92 D HN 0.248 nan 8.370 nan 0.000 0.452 93 K N 0.645 121.045 120.400 -0.001 0.000 2.026 93 K HA -0.094 4.213 4.320 -0.020 0.000 0.208 93 K C 2.286 178.808 176.600 -0.130 0.000 1.048 93 K CA 0.710 56.956 56.287 -0.069 0.000 0.929 93 K CB -0.181 32.262 32.500 -0.095 0.000 0.713 93 K HN 0.105 nan 8.250 nan 0.000 0.439 94 L N 1.142 122.246 121.223 -0.199 0.000 2.131 94 L HA -0.173 4.154 4.340 -0.020 0.000 0.210 94 L C 1.593 178.402 176.870 -0.101 0.000 1.092 94 L CA 0.872 55.617 54.840 -0.160 0.000 0.759 94 L CB -0.463 41.507 42.059 -0.149 0.000 0.903 94 L HN 0.256 nan 8.230 nan 0.000 0.435 95 N N 0.353 118.988 118.700 -0.108 0.000 2.521 95 N HA -0.008 4.719 4.740 -0.020 0.000 0.188 95 N C 1.319 176.589 175.510 -0.401 0.000 1.146 95 N CA 0.934 53.844 53.050 -0.232 0.000 0.893 95 N CB 0.226 38.576 38.487 -0.229 0.000 0.975 95 N HN 0.382 nan 8.380 nan 0.000 0.451 96 G N 0.542 109.207 108.800 -0.226 0.000 2.179 96 G HA2 -0.254 3.693 3.960 -0.020 0.000 0.257 96 G HA3 -0.254 3.693 3.960 -0.020 0.000 0.257 96 G C -0.246 174.607 174.900 -0.079 0.000 1.010 96 G CA 0.291 45.296 45.100 -0.158 0.000 0.736 96 G HN 0.411 nan 8.290 nan 0.000 0.513 97 H N 0.101 119.168 119.070 -0.005 0.000 2.651 97 H HA 0.478 5.021 4.556 -0.021 0.000 0.353 97 H C 0.947 176.268 175.328 -0.011 0.000 1.178 97 H CA -0.482 55.560 56.048 -0.010 0.000 1.224 97 H CB 1.048 30.808 29.762 -0.003 0.000 1.702 97 H HN 0.478 nan 8.280 nan 0.000 0.550 98 K N 0.037 120.508 120.400 0.119 0.000 2.230 98 K HA 0.156 4.463 4.320 -0.020 0.000 0.253 98 K C 0.456 177.085 176.600 0.049 0.000 1.008 98 K CA -0.414 55.899 56.287 0.044 0.000 0.910 98 K CB 0.556 33.051 32.500 -0.008 0.000 0.994 98 K HN 0.371 nan 8.250 nan 0.000 0.495 99 S N 0.631 116.345 115.700 0.023 0.000 2.516 99 S HA -0.040 4.418 4.470 -0.020 0.000 0.282 99 S C 1.289 175.887 174.600 -0.003 0.000 1.286 99 S CA -0.154 58.061 58.200 0.025 0.000 1.066 99 S CB 0.319 63.514 63.200 -0.008 0.000 0.884 99 S HN 0.684 nan 8.310 nan 0.000 0.491 100 S N 4.703 120.437 115.700 0.057 0.000 2.428 100 S HA -0.045 4.413 4.470 -0.020 0.000 0.230 100 S C 1.715 176.276 174.600 -0.066 0.000 1.014 100 S CA 0.655 58.877 58.200 0.036 0.000 0.957 100 S CB -0.313 62.983 63.200 0.160 0.000 0.784 100 S HN 0.817 nan 8.310 nan 0.000 0.499 101 K N 0.872 121.118 120.400 -0.256 0.000 2.097 101 K HA -0.101 4.207 4.320 -0.020 0.000 0.206 101 K C 1.723 178.115 176.600 -0.347 0.000 1.049 101 K CA 1.510 57.381 56.287 -0.694 0.000 0.933 101 K CB -0.039 32.059 32.500 -0.669 0.000 0.717 101 K HN 0.351 nan 8.250 nan 0.000 0.442 102 E N -0.020 120.068 120.200 -0.186 0.000 2.170 102 E HA -0.100 4.237 4.350 -0.020 0.000 0.191 102 E C 1.949 178.494 176.600 -0.092 0.000 0.981 102 E CA 1.099 57.428 56.400 -0.119 0.000 0.830 102 E CB -0.006 29.646 29.700 -0.081 0.000 0.775 102 E HN 0.343 nan 8.360 nan 0.000 0.470 103 V N -1.656 118.202 119.914 -0.093 0.000 3.406 103 V HA 0.199 4.306 4.120 -0.020 0.000 0.263 103 V C 1.049 177.105 176.094 -0.063 0.000 1.172 103 V CA 0.197 62.445 62.300 -0.087 0.000 1.140 103 V CB -0.355 31.396 31.823 -0.120 0.000 0.784 103 V HN -0.069 nan 8.190 nan 0.000 0.467 104 L N 0.277 121.476 121.223 -0.040 0.000 2.334 104 L HA 0.515 4.843 4.340 -0.020 0.000 0.270 104 L C 0.668 177.572 176.870 0.058 0.000 1.018 104 L CA -0.403 54.467 54.840 0.049 0.000 0.811 104 L CB 1.733 43.884 42.059 0.154 0.000 1.271 104 L HN -0.031 nan 8.230 nan 0.000 0.443 105 T N -0.260 114.364 114.554 0.116 0.000 2.766 105 T HA -0.033 4.305 4.350 -0.020 0.000 0.295 105 T C 0.849 175.641 174.700 0.153 0.000 1.024 105 T CA 0.041 62.206 62.100 0.108 0.000 1.018 105 T CB 1.166 70.106 68.868 0.119 0.000 1.002 105 T HN 0.641 nan 8.240 nan 0.000 0.532 106 Q N 0.531 120.406 119.800 0.125 0.000 2.050 106 Q HA -0.154 4.174 4.340 -0.020 0.000 0.202 106 Q C 2.021 178.140 176.000 0.198 0.000 0.980 106 Q CA 1.872 57.775 55.803 0.167 0.000 0.840 106 Q CB -0.012 28.793 28.738 0.111 0.000 0.898 106 Q HN 0.705 nan 8.270 nan 0.000 0.424 107 E N 0.231 120.513 120.200 0.137 0.000 2.058 107 E HA -0.228 4.109 4.350 -0.020 0.000 0.194 107 E C 1.912 178.600 176.600 0.147 0.000 0.997 107 E CA 1.559 58.023 56.400 0.107 0.000 0.801 107 E CB 0.021 29.762 29.700 0.067 0.000 0.746 107 E HN 0.402 nan 8.360 nan 0.000 0.450 108 E N -0.307 120.027 120.200 0.223 0.000 2.106 108 E HA -0.172 4.166 4.350 -0.020 0.000 0.192 108 E C 1.768 178.648 176.600 0.466 0.000 0.984 108 E CA 0.642 57.259 56.400 0.362 0.000 0.806 108 E CB -0.097 29.856 29.700 0.422 0.000 0.750 108 E HN 0.188 nan 8.360 nan 0.000 0.458 109 F N 1.818 121.909 119.950 0.235 0.000 2.206 109 F HA -0.120 4.395 4.527 -0.020 0.000 0.298 109 F C 1.789 177.729 175.800 0.233 0.000 1.090 109 F CA 1.612 59.768 58.000 0.260 0.000 1.323 109 F CB -0.167 38.937 39.000 0.174 0.000 1.028 109 F HN -0.080 nan 8.300 nan 0.000 0.492 110 D N -0.337 120.132 120.400 0.115 0.000 2.097 110 D HA -0.202 4.426 4.640 -0.020 0.000 0.195 110 D C 2.487 178.758 176.300 -0.049 0.000 0.989 110 D CA 1.276 55.258 54.000 -0.030 0.000 0.827 110 D CB -0.224 40.589 40.800 0.021 0.000 0.966 110 D HN 0.133 nan 8.370 nan 0.000 0.456 111 R N -1.046 119.444 120.500 -0.017 0.000 2.096 111 R HA -0.152 4.176 4.340 -0.020 0.000 0.235 111 R C 0.665 176.957 176.300 -0.013 0.000 1.127 111 R CA 0.415 56.420 56.100 -0.158 0.000 0.968 111 R CB -0.423 29.607 30.300 -0.449 0.000 0.861 111 R HN 0.266 nan 8.270 nan 0.000 0.440 115 A N 1.330 124.139 122.820 -0.019 0.000 1.898 115 A HA 0.069 4.377 4.320 -0.020 0.000 0.216 115 A C 1.186 178.798 177.584 0.047 0.000 1.181 115 A CA 0.671 52.752 52.037 0.073 0.000 0.620 115 A CB -0.516 18.637 19.000 0.256 0.000 0.819 115 A HN 0.146 nan 8.150 nan 0.000 0.442 119 H N 1.471 120.627 119.070 0.143 0.000 2.353 119 H HA 0.037 4.581 4.556 -0.020 0.000 0.300 119 H C 2.108 177.510 175.328 0.125 0.000 1.090 119 H CA 2.188 58.357 56.048 0.201 0.000 1.327 119 H CB 0.210 30.061 29.762 0.148 0.000 1.383 119 H HN 0.515 nan 8.280 nan 0.000 0.508 120 E N 0.239 120.590 120.200 0.252 0.000 2.110 120 E HA -0.116 4.221 4.350 -0.020 0.000 0.193 120 E C 2.478 179.115 176.600 0.062 0.000 0.988 120 E CA 0.978 57.486 56.400 0.180 0.000 0.804 120 E CB -0.023 29.845 29.700 0.280 0.000 0.745 120 E HN 0.459 nan 8.360 nan 0.000 0.458 121 I N 0.225 120.825 120.570 0.050 0.000 2.208 121 I HA -0.276 3.881 4.170 -0.020 0.000 0.245 121 I C 2.256 178.220 176.117 -0.256 0.000 1.097 121 I CA 0.789 62.025 61.300 -0.107 0.000 1.363 121 I CB -0.103 37.805 38.000 -0.154 0.000 1.051 121 I HN 0.075 nan 8.210 nan 0.000 0.413 122 V N 0.571 120.329 119.914 -0.260 0.000 2.427 122 V HA -0.240 3.868 4.120 -0.020 0.000 0.248 122 V C 2.496 178.419 176.094 -0.285 0.000 1.051 122 V CA 1.669 63.755 62.300 -0.356 0.000 1.048 122 V CB -0.803 30.764 31.823 -0.427 0.000 0.666 122 V HN 0.363 nan 8.190 nan 0.000 0.456 123 R N -0.314 120.069 120.500 -0.196 0.000 2.105 123 R HA -0.129 4.199 4.340 -0.020 0.000 0.239 123 R C 2.222 178.450 176.300 -0.119 0.000 1.135 123 R CA 1.419 57.439 56.100 -0.133 0.000 0.967 123 R CB -0.524 29.746 30.300 -0.049 0.000 0.861 123 R HN 0.431 nan 8.270 nan 0.000 0.442 124 V N 1.360 121.200 119.914 -0.124 0.000 2.307 124 V HA -0.212 3.896 4.120 -0.020 0.000 0.245 124 V C 2.176 178.195 176.094 -0.124 0.000 1.045 124 V CA 1.576 63.808 62.300 -0.112 0.000 1.024 124 V CB -0.303 31.453 31.823 -0.112 0.000 0.651 124 V HN 0.187 nan 8.190 nan 0.000 0.449 125 K N 0.730 121.027 120.400 -0.172 0.000 2.148 125 K HA -0.082 4.225 4.320 -0.020 0.000 0.204 125 K C 2.046 178.567 176.600 -0.131 0.000 1.050 125 K CA 1.797 57.990 56.287 -0.157 0.000 0.942 125 K CB -0.813 31.557 32.500 -0.216 0.000 0.724 125 K HN 0.693 nan 8.250 nan 0.000 0.446 126 T N -0.585 113.877 114.554 -0.153 0.000 3.122 126 T HA 0.066 4.404 4.350 -0.020 0.000 0.250 126 T C 0.314 174.955 174.700 -0.098 0.000 1.067 126 T CA -0.423 61.599 62.100 -0.130 0.000 0.966 126 T CB -0.277 68.488 68.868 -0.172 0.000 1.002 126 T HN 0.199 nan 8.240 nan 0.000 0.542 127 K N 1.252 121.598 120.400 -0.089 0.000 3.264 127 K HA -0.192 4.116 4.320 -0.020 0.000 0.267 127 K C -0.141 176.424 176.600 -0.059 0.000 0.886 127 K CA 0.736 56.983 56.287 -0.067 0.000 0.665 127 K CB -2.612 29.856 32.500 -0.052 0.000 1.447 127 K HN 0.539 nan 8.250 nan 0.000 0.464 128 S N -0.429 115.230 115.700 -0.068 0.000 2.472 128 S HA 0.356 4.814 4.470 -0.020 0.000 0.303 128 S C 0.688 175.268 174.600 -0.033 0.000 1.099 128 S CA -0.243 57.926 58.200 -0.052 0.000 1.077 128 S CB 2.200 65.359 63.200 -0.069 0.000 1.031 128 S HN 0.292 nan 8.310 nan 0.000 0.487 129 T N 3.227 117.772 114.554 -0.015 0.000 3.037 129 T HA 0.343 4.680 4.350 -0.020 0.000 0.252 129 T C 0.981 175.693 174.700 0.020 0.000 1.073 129 T CA 0.919 63.019 62.100 0.001 0.000 1.091 129 T CB -0.446 68.421 68.868 -0.003 0.000 0.935 129 T HN 0.763 nan 8.240 nan 0.000 0.488 130 G N 0.814 109.626 108.800 0.020 0.000 3.374 130 G HA2 0.621 4.569 3.960 -0.020 0.000 0.200 130 G HA3 0.621 4.569 3.960 -0.020 0.000 0.200 130 G C -0.089 174.848 174.900 0.060 0.000 1.801 130 G CA 0.143 45.265 45.100 0.038 0.000 0.842 130 G HN 0.449 nan 8.290 nan 0.000 0.688 131 A N -0.334 122.518 122.820 0.054 0.000 2.409 131 A HA 0.600 4.908 4.320 -0.020 0.000 0.262 131 A C -0.240 177.371 177.584 0.045 0.000 1.113 131 A CA -0.268 51.815 52.037 0.075 0.000 0.790 131 A CB -0.041 18.998 19.000 0.065 0.000 1.046 131 A HN 0.385 nan 8.150 nan 0.000 0.496 132 I N 2.338 122.945 120.570 0.061 0.000 2.472 132 I HA 0.197 4.355 4.170 -0.020 0.000 0.290 132 I C 0.293 176.409 176.117 -0.000 0.000 1.016 132 I CA -0.227 61.050 61.300 -0.039 0.000 1.348 132 I CB 1.044 38.935 38.000 -0.182 0.000 1.417 132 I HN 0.401 nan 8.210 nan 0.000 0.521 133 K N 5.363 125.733 120.400 -0.051 0.000 2.263 133 K HA 0.229 4.537 4.320 -0.020 0.000 0.272 133 K C 0.830 177.401 176.600 -0.048 0.000 1.033 133 K CA -0.379 55.898 56.287 -0.017 0.000 0.884 133 K CB 1.646 34.136 32.500 -0.017 0.000 1.107 133 K HN 0.400 nan 8.250 nan 0.000 0.460 134 V N 2.653 122.584 119.914 0.028 0.000 2.370 134 V HA -0.306 3.802 4.120 -0.020 0.000 0.252 134 V C 1.935 178.030 176.094 0.001 0.000 1.068 134 V CA 1.865 64.193 62.300 0.047 0.000 1.061 134 V CB -0.393 31.519 31.823 0.149 0.000 0.656 134 V HN 0.747 nan 8.190 nan 0.000 0.455 135 E N -0.424 119.777 120.200 0.002 0.000 2.153 135 E HA -0.224 4.114 4.350 -0.020 0.000 0.194 135 E C 2.218 178.801 176.600 -0.028 0.000 0.988 135 E CA 1.106 57.503 56.400 -0.005 0.000 0.811 135 E CB -0.076 29.624 29.700 0.001 0.000 0.746 135 E HN 0.645 nan 8.360 nan 0.000 0.466 136 E N 0.257 120.424 120.200 -0.056 0.000 2.502 136 E HA -0.009 4.329 4.350 -0.020 0.000 0.194 136 E C -0.571 175.969 176.600 -0.101 0.000 1.062 136 E CA -0.147 56.210 56.400 -0.071 0.000 0.867 136 E CB 0.573 30.227 29.700 -0.077 0.000 0.888 136 E HN -0.032 nan 8.360 nan 0.000 0.510 137 V N 4.232 124.072 119.914 -0.123 0.000 2.488 137 V HA 0.132 4.240 4.120 -0.020 0.000 0.277 137 V C -1.993 174.079 176.094 -0.036 0.000 1.046 137 V CA -1.546 60.668 62.300 -0.144 0.000 0.986 137 V CB 0.906 32.585 31.823 -0.241 0.000 0.989 137 V HN 0.177 nan 8.190 nan 0.000 0.475 138 P HA -0.029 nan 4.420 nan 0.000 0.267 138 P C 0.648 177.993 177.300 0.075 0.000 1.201 138 P CA 0.134 63.266 63.100 0.054 0.000 0.775 138 P CB 0.973 32.742 31.700 0.114 0.000 0.854 139 E N 2.963 123.188 120.200 0.043 0.000 2.085 139 E HA -0.207 4.131 4.350 -0.020 0.000 0.194 139 E C 1.982 178.592 176.600 0.016 0.000 0.994 139 E CA 2.059 58.475 56.400 0.028 0.000 0.801 139 E CB -1.039 28.667 29.700 0.010 0.000 0.743 139 E HN 0.498 nan 8.360 nan 0.000 0.453 140 A N -1.099 121.717 122.820 -0.007 0.000 2.076 140 A HA -0.166 4.141 4.320 -0.020 0.000 0.220 140 A C 1.422 178.870 177.584 -0.227 0.000 1.160 140 A CA 1.541 53.499 52.037 -0.131 0.000 0.653 140 A CB -0.503 18.382 19.000 -0.191 0.000 0.801 140 A HN 0.448 nan 8.150 nan 0.000 0.455 141 Y N -1.480 118.828 120.300 0.013 0.000 2.426 141 Y HA 0.196 4.733 4.550 -0.020 0.000 0.249 141 Y C 1.960 177.907 175.900 0.078 0.000 1.103 141 Y CA -0.280 57.840 58.100 0.034 0.000 1.256 141 Y CB 0.313 38.775 38.460 0.004 0.000 1.208 141 Y HN 0.160 nan 8.280 nan 0.000 0.519 142 K N 0.765 121.273 120.400 0.180 0.000 2.001 142 K HA -0.297 4.010 4.320 -0.020 0.000 0.214 142 K C 1.899 178.618 176.600 0.198 0.000 1.050 142 K CA 2.218 58.611 56.287 0.177 0.000 0.934 142 K CB -0.134 32.428 32.500 0.104 0.000 0.718 142 K HN 0.341 nan 8.250 nan 0.000 0.443 143 E N 0.884 121.156 120.200 0.121 0.000 2.038 143 E HA -0.242 4.096 4.350 -0.020 0.000 0.195 143 E C 2.207 178.870 176.600 0.106 0.000 1.000 143 E CA 1.362 57.815 56.400 0.089 0.000 0.803 143 E CB 0.036 29.761 29.700 0.042 0.000 0.750 143 E HN 0.147 nan 8.360 nan 0.000 0.448 144 R N -0.603 119.973 120.500 0.126 0.000 2.091 144 R HA -0.119 4.209 4.340 -0.020 0.000 0.238 144 R C 1.039 177.461 176.300 0.203 0.000 1.136 144 R CA 0.876 57.062 56.100 0.143 0.000 0.959 144 R CB -0.391 30.012 30.300 0.172 0.000 0.856 144 R HN 0.142 nan 8.270 nan 0.000 0.437 148 A N 1.953 124.773 122.820 -0.000 0.000 1.930 148 A HA -0.117 4.191 4.320 -0.020 0.000 0.217 148 A C 1.882 179.490 177.584 0.041 0.000 1.175 148 A CA 1.407 53.482 52.037 0.062 0.000 0.627 148 A CB -0.230 18.819 19.000 0.082 0.000 0.815 148 A HN 0.207 nan 8.150 nan 0.000 0.443 149 E N -0.445 119.656 120.200 -0.165 0.000 2.077 149 E HA -0.259 4.078 4.350 -0.020 0.000 0.193 149 E C 2.162 178.754 176.600 -0.013 0.000 0.989 149 E CA 1.597 57.916 56.400 -0.135 0.000 0.800 149 E CB -0.260 29.253 29.700 -0.311 0.000 0.746 149 E HN 0.826 nan 8.360 nan 0.000 0.452 150 Q N -0.558 119.245 119.800 0.005 0.000 2.079 150 Q HA -0.111 4.217 4.340 -0.020 0.000 0.200 150 Q C 0.949 177.023 176.000 0.124 0.000 0.974 150 Q CA 0.552 56.387 55.803 0.054 0.000 0.840 150 Q CB -0.041 28.724 28.738 0.046 0.000 0.898 150 Q HN 0.035 nan 8.270 nan 0.000 0.430 154 Y N 2.374 122.539 120.300 -0.225 0.000 2.181 154 Y HA -0.169 4.369 4.550 -0.020 0.000 0.288 154 Y C 2.057 177.731 175.900 -0.377 0.000 1.146 154 Y CA 2.277 60.208 58.100 -0.282 0.000 1.164 154 Y CB -0.167 38.108 38.460 -0.310 0.000 0.982 154 Y HN -0.090 nan 8.280 nan 0.000 0.515 155 V N 0.793 120.426 119.914 -0.469 0.000 2.343 155 V HA -0.281 3.826 4.120 -0.020 0.000 0.247 155 V C 2.088 177.898 176.094 -0.475 0.000 1.051 155 V CA 2.269 64.195 62.300 -0.623 0.000 1.036 155 V CB -0.805 30.496 31.823 -0.870 0.000 0.654 155 V HN 0.480 nan 8.190 nan 0.000 0.451 156 D N 0.431 120.636 120.400 -0.324 0.000 2.123 156 D HA -0.233 4.395 4.640 -0.020 0.000 0.196 156 D C 2.227 178.328 176.300 -0.331 0.000 0.992 156 D CA 1.727 55.569 54.000 -0.262 0.000 0.833 156 D CB -0.149 40.575 40.800 -0.127 0.000 0.954 156 D HN 0.713 nan 8.370 nan 0.000 0.455 157 E N 0.292 120.315 120.200 -0.295 0.000 2.153 157 E HA -0.207 4.131 4.350 -0.020 0.000 0.194 157 E C 1.868 178.270 176.600 -0.331 0.000 0.988 157 E CA 0.777 57.009 56.400 -0.279 0.000 0.811 157 E CB -0.349 29.226 29.700 -0.209 0.000 0.746 157 E HN 0.306 nan 8.360 nan 0.000 0.466 158 K N 1.068 121.207 120.400 -0.435 0.000 2.211 158 K HA -0.058 4.250 4.320 -0.020 0.000 0.203 158 K C 2.218 178.638 176.600 -0.300 0.000 1.050 158 K CA 1.442 57.496 56.287 -0.389 0.000 0.945 158 K CB 0.029 32.238 32.500 -0.485 0.000 0.732 158 K HN 0.218 nan 8.250 nan 0.000 0.451 159 V N -1.771 117.942 119.914 -0.336 0.000 3.649 159 V HA 0.231 4.339 4.120 -0.020 0.000 0.275 159 V C 0.236 176.101 176.094 -0.381 0.000 1.281 159 V CA -0.404 61.719 62.300 -0.295 0.000 1.143 159 V CB -1.013 30.671 31.823 -0.231 0.000 0.892 159 V HN 0.283 nan 8.190 nan 0.000 0.441 160 R N 0.000 120.268 120.500 -0.387 0.000 2.786 160 R HA 0.000 4.328 4.340 -0.020 0.000 0.208 160 R CA 0.000 55.935 56.100 -0.275 0.000 0.921 160 R CB 0.000 30.228 30.300 -0.119 0.000 0.687 160 R HN 0.000 nan 8.270 nan 0.000 0.535