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 3fn2_1_A DATA FIRST_RESID 43 DATA SEQUENCE YTXQRDNQKT LAVYXFEEIN RDVEYLSGRL SEKELKDKYR YYGRGYVRIT DATA SEQUENCE DKDGQVITYE DGSVQDKTVF LTNEGANKLG WKLEFLIDEK XFEEEIL 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 43 Y HA 0.000 nan 4.550 nan 0.000 0.201 43 Y C 0.000 175.903 175.900 0.006 0.000 1.272 43 Y CA 0.000 58.104 58.100 0.007 0.000 1.940 43 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 47 R N 0.968 121.320 120.500 -0.245 0.000 2.081 47 R HA -0.133 4.200 4.340 -0.012 0.000 0.235 47 R C 1.374 177.501 176.300 -0.288 0.000 1.131 47 R CA 1.936 57.874 56.100 -0.270 0.000 0.960 47 R CB -0.169 29.911 30.300 -0.367 0.000 0.856 47 R HN 0.292 nan 8.270 nan 0.000 0.436 48 D N 0.131 120.240 120.400 -0.486 0.000 2.117 48 D HA -0.116 4.517 4.640 -0.012 0.000 0.197 48 D C 1.340 177.608 176.300 -0.054 0.000 0.987 48 D CA 1.347 55.222 54.000 -0.208 0.000 0.829 48 D CB -0.065 40.624 40.800 -0.186 0.000 0.961 48 D HN 0.236 nan 8.370 nan 0.000 0.460 49 N N -0.648 118.007 118.700 -0.076 0.000 2.104 49 N HA -0.174 4.559 4.740 -0.012 0.000 0.190 49 N C 1.789 177.287 175.510 -0.020 0.000 1.024 49 N CA 0.711 53.741 53.050 -0.032 0.000 0.853 49 N CB 0.025 38.493 38.487 -0.031 0.000 1.008 49 N HN 0.229 nan 8.380 nan 0.000 0.424 50 Q N 1.254 121.036 119.800 -0.029 0.000 2.084 50 Q HA -0.141 4.192 4.340 -0.012 0.000 0.202 50 Q C 2.000 177.996 176.000 -0.006 0.000 0.978 50 Q CA 0.997 56.790 55.803 -0.016 0.000 0.844 50 Q CB -0.304 28.424 28.738 -0.016 0.000 0.898 50 Q HN 0.314 nan 8.270 nan 0.000 0.426 51 K N 0.643 121.060 120.400 0.028 0.000 2.103 51 K HA -0.118 4.195 4.320 -0.012 0.000 0.207 51 K C 1.833 178.452 176.600 0.030 0.000 1.048 51 K CA 1.537 57.861 56.287 0.061 0.000 0.930 51 K CB -0.163 32.438 32.500 0.167 0.000 0.716 51 K HN 0.162 nan 8.250 nan 0.000 0.444 52 T N 2.224 116.800 114.554 0.036 0.000 2.737 52 T HA -0.075 4.268 4.350 -0.012 0.000 0.265 52 T C 2.039 176.760 174.700 0.035 0.000 1.038 52 T CA 1.431 63.556 62.100 0.043 0.000 1.144 52 T CB -0.140 68.750 68.868 0.036 0.000 0.866 52 T HN 0.162 nan 8.240 nan 0.000 0.434 53 L N 0.920 122.144 121.223 0.001 0.000 2.017 53 L HA -0.105 4.228 4.340 -0.012 0.000 0.208 53 L C 3.075 179.932 176.870 -0.022 0.000 1.073 53 L CA 1.331 56.171 54.840 -0.000 0.000 0.745 53 L CB -0.815 41.234 42.059 -0.017 0.000 0.894 53 L HN 0.223 nan 8.230 nan 0.000 0.432 54 A N -0.086 122.651 122.820 -0.138 0.000 1.873 54 A HA -0.207 4.105 4.320 -0.012 0.000 0.218 54 A C 2.355 179.575 177.584 -0.606 0.000 1.193 54 A CA 2.349 54.117 52.037 -0.448 0.000 0.629 54 A CB -1.092 17.634 19.000 -0.457 0.000 0.826 54 A HN 0.193 nan 8.150 nan 0.000 0.447 55 V N -1.160 118.600 119.914 -0.257 0.000 2.343 55 V HA -0.172 3.941 4.120 -0.012 0.000 0.247 55 V C 1.758 177.890 176.094 0.063 0.000 1.051 55 V CA 1.530 63.802 62.300 -0.047 0.000 1.036 55 V CB -1.160 30.709 31.823 0.077 0.000 0.654 55 V HN 0.634 nan 8.190 nan 0.000 0.451 59 E N 1.325 121.624 120.200 0.164 0.000 2.072 59 E HA -0.191 4.152 4.350 -0.012 0.000 0.191 59 E C 1.782 178.366 176.600 -0.026 0.000 0.985 59 E CA 1.534 57.964 56.400 0.050 0.000 0.801 59 E CB -0.042 29.672 29.700 0.024 0.000 0.750 59 E HN 0.571 nan 8.360 nan 0.000 0.452 60 E N 0.782 120.926 120.200 -0.094 0.000 2.051 60 E HA -0.153 4.190 4.350 -0.012 0.000 0.192 60 E C 2.198 178.739 176.600 -0.099 0.000 0.991 60 E CA 0.815 57.143 56.400 -0.120 0.000 0.799 60 E CB -0.043 29.550 29.700 -0.179 0.000 0.748 60 E HN 0.157 nan 8.360 nan 0.000 0.449 61 I N 1.190 121.676 120.570 -0.140 0.000 2.179 61 I HA -0.279 3.884 4.170 -0.012 0.000 0.242 61 I C 2.064 178.036 176.117 -0.241 0.000 1.088 61 I CA 0.940 62.039 61.300 -0.335 0.000 1.357 61 I CB -0.327 37.457 38.000 -0.360 0.000 1.051 61 I HN 0.145 nan 8.210 nan 0.000 0.409 62 N N 0.499 119.124 118.700 -0.125 0.000 2.188 62 N HA -0.165 4.568 4.740 -0.012 0.000 0.184 62 N C 1.864 177.342 175.510 -0.052 0.000 1.018 62 N CA 0.990 53.981 53.050 -0.097 0.000 0.858 62 N CB -0.384 38.065 38.487 -0.064 0.000 0.989 62 N HN 0.299 nan 8.380 nan 0.000 0.426 63 R N 0.736 121.231 120.500 -0.009 0.000 2.066 63 R HA -0.106 4.227 4.340 -0.012 0.000 0.232 63 R C 1.354 177.745 176.300 0.151 0.000 1.131 63 R CA 1.456 57.601 56.100 0.076 0.000 0.955 63 R CB -0.231 30.120 30.300 0.085 0.000 0.851 63 R HN 0.051 nan 8.270 nan 0.000 0.432 64 D N -0.293 120.160 120.400 0.088 0.000 2.104 64 D HA -0.134 4.499 4.640 -0.012 0.000 0.194 64 D C 1.869 178.233 176.300 0.107 0.000 0.994 64 D CA 1.200 55.275 54.000 0.125 0.000 0.830 64 D CB 0.056 40.937 40.800 0.134 0.000 0.959 64 D HN 0.050 nan 8.370 nan 0.000 0.452 65 V N 0.405 120.319 119.914 -0.001 0.000 2.407 65 V HA -0.210 3.903 4.120 -0.012 0.000 0.248 65 V C 2.378 178.458 176.094 -0.024 0.000 1.055 65 V CA 2.008 64.288 62.300 -0.033 0.000 1.049 65 V CB -0.531 31.217 31.823 -0.125 0.000 0.662 65 V HN 0.319 nan 8.190 nan 0.000 0.455 66 E N -0.755 119.418 120.200 -0.044 0.000 2.085 66 E HA -0.252 4.091 4.350 -0.012 0.000 0.194 66 E C 2.078 178.561 176.600 -0.195 0.000 0.994 66 E CA 1.830 58.148 56.400 -0.137 0.000 0.801 66 E CB -0.199 29.381 29.700 -0.199 0.000 0.743 66 E HN 0.720 nan 8.360 nan 0.000 0.453 67 Y N -0.161 120.131 120.300 -0.013 0.000 2.314 67 Y HA 0.065 4.611 4.550 -0.008 0.000 0.294 67 Y C 1.931 177.831 175.900 0.001 0.000 1.119 67 Y CA 0.737 58.835 58.100 -0.005 0.000 1.179 67 Y CB 0.242 38.702 38.460 -0.001 0.000 1.025 67 Y HN 0.046 nan 8.280 nan 0.000 0.541 68 L N -1.921 119.397 121.223 0.160 0.000 2.446 68 L HA -0.053 4.279 4.340 -0.012 0.000 0.219 68 L C 2.414 179.318 176.870 0.057 0.000 1.116 68 L CA 0.309 55.211 54.840 0.103 0.000 0.844 68 L CB -0.409 41.712 42.059 0.103 0.000 0.970 68 L HN 0.085 nan 8.230 nan 0.000 0.457 69 S N 0.728 116.447 115.700 0.032 0.000 2.393 69 S HA -0.263 4.200 4.470 -0.012 0.000 0.235 69 S C 2.025 176.630 174.600 0.008 0.000 1.061 69 S CA 2.068 60.272 58.200 0.007 0.000 1.129 69 S CB -0.460 62.727 63.200 -0.022 0.000 1.011 69 S HN 0.608 nan 8.310 nan 0.000 0.436 70 G N 1.631 110.435 108.800 0.006 0.000 2.418 70 G HA2 -0.188 3.765 3.960 -0.012 0.000 0.217 70 G HA3 -0.188 3.765 3.960 -0.012 0.000 0.217 70 G C 1.570 176.480 174.900 0.016 0.000 1.158 70 G CA 0.524 45.629 45.100 0.007 0.000 0.771 70 G HN 0.372 nan 8.290 nan 0.000 0.545 71 R N -0.552 119.964 120.500 0.026 0.000 2.062 71 R HA 0.152 4.485 4.340 -0.012 0.000 0.226 71 R C 0.524 176.838 176.300 0.024 0.000 1.125 71 R CA 0.192 56.308 56.100 0.027 0.000 0.966 71 R CB -1.000 29.322 30.300 0.036 0.000 0.861 71 R HN 0.274 nan 8.270 nan 0.000 0.433 72 L N 0.906 122.146 121.223 0.028 0.000 2.399 72 L HA 0.193 4.526 4.340 -0.012 0.000 0.265 72 L C 0.787 177.670 176.870 0.022 0.000 1.089 72 L CA -0.298 54.558 54.840 0.027 0.000 0.802 72 L CB 1.121 43.202 42.059 0.036 0.000 1.180 72 L HN 0.079 nan 8.230 nan 0.000 0.454 73 S N 0.432 116.143 115.700 0.019 0.000 2.603 73 S HA 0.153 4.616 4.470 -0.012 0.000 0.268 73 S C 1.061 175.673 174.600 0.019 0.000 1.317 73 S CA -0.283 57.926 58.200 0.016 0.000 1.012 73 S CB 0.746 63.954 63.200 0.013 0.000 0.926 73 S HN 0.678 nan 8.310 nan 0.000 0.539 74 E N 1.892 122.100 120.200 0.014 0.000 2.070 74 E HA -0.285 4.057 4.350 -0.012 0.000 0.197 74 E C 1.589 178.202 176.600 0.021 0.000 1.004 74 E CA 1.737 58.145 56.400 0.015 0.000 0.805 74 E CB -0.637 29.065 29.700 0.005 0.000 0.744 74 E HN 0.687 nan 8.360 nan 0.000 0.451 75 K N 1.440 121.850 120.400 0.017 0.000 2.063 75 K HA -0.163 4.149 4.320 -0.012 0.000 0.208 75 K C 2.058 178.672 176.600 0.024 0.000 1.048 75 K CA 1.967 58.265 56.287 0.018 0.000 0.928 75 K CB -0.174 32.334 32.500 0.013 0.000 0.713 75 K HN 0.302 nan 8.250 nan 0.000 0.442 76 E N -0.035 120.180 120.200 0.025 0.000 2.051 76 E HA -0.180 4.163 4.350 -0.012 0.000 0.192 76 E C 2.094 178.718 176.600 0.040 0.000 0.991 76 E CA 1.441 57.857 56.400 0.026 0.000 0.799 76 E CB -0.171 29.542 29.700 0.023 0.000 0.748 76 E HN 0.240 nan 8.360 nan 0.000 0.449 77 L N 0.898 122.160 121.223 0.064 0.000 2.056 77 L HA -0.196 4.136 4.340 -0.012 0.000 0.207 77 L C 2.388 179.359 176.870 0.169 0.000 1.078 77 L CA 1.204 56.121 54.840 0.129 0.000 0.749 77 L CB -0.178 41.953 42.059 0.120 0.000 0.901 77 L HN 0.064 nan 8.230 nan 0.000 0.433 78 K N -0.272 120.187 120.400 0.098 0.000 2.032 78 K HA -0.216 4.097 4.320 -0.012 0.000 0.209 78 K C 1.721 178.360 176.600 0.066 0.000 1.048 78 K CA 1.756 58.093 56.287 0.084 0.000 0.927 78 K CB -0.233 32.289 32.500 0.036 0.000 0.712 78 K HN 0.227 nan 8.250 nan 0.000 0.441 79 D N 0.662 121.085 120.400 0.038 0.000 2.123 79 D HA -0.171 4.462 4.640 -0.012 0.000 0.196 79 D C 1.756 178.059 176.300 0.005 0.000 0.992 79 D CA 1.178 55.191 54.000 0.021 0.000 0.833 79 D CB -0.050 40.761 40.800 0.019 0.000 0.954 79 D HN 0.134 nan 8.370 nan 0.000 0.455 80 K N -0.680 119.704 120.400 -0.026 0.000 2.103 80 K HA -0.178 4.135 4.320 -0.012 0.000 0.207 80 K C 1.308 177.717 176.600 -0.317 0.000 1.048 80 K CA 1.144 57.326 56.287 -0.175 0.000 0.930 80 K CB -0.115 32.240 32.500 -0.241 0.000 0.716 80 K HN 0.217 nan 8.250 nan 0.000 0.444 81 Y N 0.095 120.412 120.300 0.029 0.000 2.457 81 Y HA 0.171 4.715 4.550 -0.010 0.000 0.263 81 Y C 2.015 177.943 175.900 0.047 0.000 1.164 81 Y CA -0.055 58.079 58.100 0.055 0.000 1.274 81 Y CB 0.198 38.650 38.460 -0.014 0.000 1.097 81 Y HN 0.042 nan 8.280 nan 0.000 0.523 82 R N -0.430 120.088 120.500 0.030 0.000 2.096 82 R HA -0.214 4.119 4.340 -0.012 0.000 0.240 82 R C 0.586 176.666 176.300 -0.366 0.000 1.139 82 R CA 2.047 58.027 56.100 -0.201 0.000 0.952 82 R CB -0.225 29.870 30.300 -0.341 0.000 0.854 82 R HN 0.338 nan 8.270 nan 0.000 0.436 83 Y N -2.039 118.292 120.300 0.052 0.000 2.467 83 Y HA 0.112 4.655 4.550 -0.012 0.000 0.250 83 Y C -0.471 175.476 175.900 0.077 0.000 1.155 83 Y CA -0.808 57.309 58.100 0.028 0.000 1.249 83 Y CB 0.075 38.496 38.460 -0.065 0.000 1.146 83 Y HN 0.038 nan 8.280 nan 0.000 0.524 84 Y N 1.505 121.886 120.300 0.136 0.000 2.677 84 Y HA 0.327 4.871 4.550 -0.011 0.000 0.335 84 Y C 1.313 177.332 175.900 0.198 0.000 1.162 84 Y CA 0.769 58.965 58.100 0.160 0.000 1.483 84 Y CB 0.111 38.710 38.460 0.232 0.000 1.209 84 Y HN 0.416 nan 8.280 nan 0.000 0.528 85 G N 5.326 113.906 108.800 -0.367 0.000 2.179 85 G HA2 -0.301 3.652 3.960 -0.012 0.000 0.260 85 G HA3 -0.301 3.652 3.960 -0.012 0.000 0.260 85 G C 1.330 176.237 174.900 0.011 0.000 0.977 85 G CA 0.348 45.323 45.100 -0.209 0.000 0.641 85 G HN 0.600 nan 8.290 nan 0.000 0.533 86 R N 0.901 121.439 120.500 0.063 0.000 2.193 86 R HA 0.089 4.422 4.340 -0.012 0.000 0.213 86 R C 1.846 178.182 176.300 0.059 0.000 1.055 86 R CA 0.795 56.950 56.100 0.092 0.000 0.995 86 R CB -0.488 29.903 30.300 0.151 0.000 0.893 86 R HN 0.541 nan 8.270 nan 0.000 0.459 87 G N 1.051 109.837 108.800 -0.023 0.000 2.491 87 G HA2 0.193 4.146 3.960 -0.012 0.000 0.242 87 G HA3 0.193 4.146 3.960 -0.012 0.000 0.242 87 G C -0.609 174.086 174.900 -0.343 0.000 1.266 87 G CA -0.114 44.725 45.100 -0.436 0.000 0.844 87 G HN 0.253 nan 8.290 nan 0.000 0.571 88 Y N -1.070 118.857 120.300 -0.621 0.000 2.615 88 Y HA 0.695 5.237 4.550 -0.012 0.000 0.341 88 Y C -0.796 174.968 175.900 -0.225 0.000 1.089 88 Y CA -1.712 56.236 58.100 -0.255 0.000 1.049 88 Y CB 1.055 39.437 38.460 -0.130 0.000 1.296 88 Y HN 0.433 nan 8.280 nan 0.000 0.470 89 V N 3.047 123.000 119.914 0.065 0.000 2.532 89 V HA 0.514 4.627 4.120 -0.012 0.000 0.295 89 V C -0.248 175.898 176.094 0.086 0.000 1.041 89 V CA -0.889 61.440 62.300 0.048 0.000 0.926 89 V CB 1.386 33.306 31.823 0.161 0.000 0.992 89 V HN 0.831 nan 8.190 nan 0.000 0.457 90 R N 4.729 125.221 120.500 -0.012 0.000 2.343 90 R HA 0.582 4.914 4.340 -0.012 0.000 0.320 90 R C -1.338 174.961 176.300 -0.003 0.000 0.956 90 R CA -0.523 55.591 56.100 0.024 0.000 0.836 90 R CB 0.966 31.259 30.300 -0.012 0.000 1.151 90 R HN 0.720 nan 8.270 nan 0.000 0.450 91 I N 3.753 124.301 120.570 -0.036 0.000 2.336 91 I HA 0.259 4.421 4.170 -0.012 0.000 0.292 91 I C -0.186 175.812 176.117 -0.198 0.000 0.991 91 I CA -0.578 60.657 61.300 -0.109 0.000 1.227 91 I CB 2.131 40.015 38.000 -0.194 0.000 1.366 91 I HN 0.501 nan 8.210 nan 0.000 0.466 92 T N 4.054 118.506 114.554 -0.170 0.000 2.824 92 T HA 0.274 4.617 4.350 -0.012 0.000 0.282 92 T C -0.399 174.177 174.700 -0.206 0.000 0.993 92 T CA -0.749 61.251 62.100 -0.167 0.000 0.967 92 T CB 1.506 70.332 68.868 -0.070 0.000 0.960 92 T HN 0.652 nan 8.240 nan 0.000 0.441 93 D N 1.476 121.729 120.400 -0.245 0.000 2.433 93 D HA 0.122 4.755 4.640 -0.012 0.000 0.255 93 D C 1.290 177.612 176.300 0.038 0.000 1.226 93 D CA -0.791 53.122 54.000 -0.145 0.000 1.015 93 D CB 0.729 41.448 40.800 -0.136 0.000 1.091 93 D HN 0.550 nan 8.370 nan 0.000 0.527 94 K N -0.769 119.712 120.400 0.135 0.000 2.362 94 K HA -0.102 4.211 4.320 -0.012 0.000 0.200 94 K C -0.198 176.433 176.600 0.052 0.000 1.046 94 K CA 0.857 57.205 56.287 0.101 0.000 0.952 94 K CB -0.118 32.450 32.500 0.113 0.000 0.753 94 K HN 0.233 nan 8.250 nan 0.000 0.466 95 D N 0.869 121.291 120.400 0.037 0.000 2.395 95 D HA 0.105 4.737 4.640 -0.012 0.000 0.226 95 D C 0.725 177.025 176.300 -0.000 0.000 1.146 95 D CA 0.580 54.591 54.000 0.017 0.000 0.830 95 D CB 0.666 41.477 40.800 0.018 0.000 0.958 95 D HN 0.497 nan 8.370 nan 0.000 0.501 96 G N 1.291 110.087 108.800 -0.007 0.000 2.168 96 G HA2 -0.321 3.631 3.960 -0.012 0.000 0.263 96 G HA3 -0.321 3.631 3.960 -0.012 0.000 0.263 96 G C 0.227 175.105 174.900 -0.037 0.000 0.977 96 G CA -0.081 45.007 45.100 -0.020 0.000 0.659 96 G HN 0.394 nan 8.290 nan 0.000 0.533 97 Q N 0.110 119.880 119.800 -0.049 0.000 2.274 97 Q HA 0.530 4.863 4.340 -0.012 0.000 0.256 97 Q C 0.328 176.267 176.000 -0.103 0.000 0.927 97 Q CA -0.697 55.068 55.803 -0.063 0.000 0.939 97 Q CB 2.339 31.046 28.738 -0.051 0.000 1.201 97 Q HN 0.169 nan 8.270 nan 0.000 0.426 98 V N 4.679 124.539 119.914 -0.091 0.000 2.572 98 V HA -0.007 4.106 4.120 -0.012 0.000 0.291 98 V C 1.141 177.156 176.094 -0.132 0.000 1.039 98 V CA 0.563 62.797 62.300 -0.109 0.000 1.055 98 V CB 0.505 32.283 31.823 -0.075 0.000 0.969 98 V HN 0.820 nan 8.190 nan 0.000 0.482 99 I N 2.026 122.479 120.570 -0.196 0.000 2.927 99 I HA 0.016 4.179 4.170 -0.012 0.000 0.268 99 I C 1.135 177.183 176.117 -0.114 0.000 1.153 99 I CA 0.518 61.685 61.300 -0.221 0.000 1.459 99 I CB 0.132 37.854 38.000 -0.464 0.000 1.149 99 I HN 0.610 nan 8.210 nan 0.000 0.443 100 T N 1.506 116.010 114.554 -0.083 0.000 2.919 100 T HA 0.007 4.349 4.350 -0.012 0.000 0.302 100 T C -0.379 174.345 174.700 0.039 0.000 1.031 100 T CA -0.036 62.066 62.100 0.002 0.000 1.127 100 T CB 0.375 69.267 68.868 0.040 0.000 0.952 100 T HN 0.012 nan 8.240 nan 0.000 0.540 101 Y N 3.660 123.932 120.300 -0.047 0.000 2.712 101 Y HA 0.145 4.687 4.550 -0.012 0.000 0.333 101 Y C 0.590 176.456 175.900 -0.056 0.000 1.225 101 Y CA -0.428 57.641 58.100 -0.052 0.000 1.499 101 Y CB 0.147 38.573 38.460 -0.058 0.000 1.288 101 Y HN 0.658 nan 8.280 nan 0.000 0.575 102 E N 4.651 124.401 120.200 -0.750 0.000 2.275 102 E HA 0.425 4.767 4.350 -0.012 0.000 0.270 102 E C -1.735 174.359 176.600 -0.844 0.000 0.882 102 E CA -1.030 54.990 56.400 -0.632 0.000 0.758 102 E CB 2.129 31.668 29.700 -0.268 0.000 1.195 102 E HN 0.565 nan 8.360 nan 0.000 0.419 103 D N 1.756 121.775 120.400 -0.635 0.000 2.614 103 D HA 0.554 5.187 4.640 -0.012 0.000 0.264 103 D C 0.852 177.036 176.300 -0.193 0.000 1.092 103 D CA -0.054 53.726 54.000 -0.367 0.000 1.071 103 D CB 0.535 41.181 40.800 -0.257 0.000 1.443 103 D HN 0.727 nan 8.370 nan 0.000 0.528 104 G N -0.014 108.720 108.800 -0.109 0.000 2.582 104 G HA2 0.019 3.972 3.960 -0.012 0.000 0.288 104 G HA3 0.019 3.972 3.960 -0.012 0.000 0.288 104 G C -0.078 174.786 174.900 -0.060 0.000 1.247 104 G CA 0.665 45.725 45.100 -0.067 0.000 0.972 104 G HN 1.366 nan 8.290 nan 0.000 0.557 105 S N -1.946 113.733 115.700 -0.035 0.000 2.595 105 S HA 0.589 5.052 4.470 -0.012 0.000 0.281 105 S C 0.748 175.350 174.600 0.003 0.000 1.117 105 S CA 0.616 58.804 58.200 -0.019 0.000 0.873 105 S CB 1.758 64.951 63.200 -0.012 0.000 1.108 105 S HN 2.129 nan 8.310 nan 0.000 0.477 106 V N 2.250 122.170 119.914 0.010 0.000 3.577 106 V HA 0.261 4.373 4.120 -0.012 0.000 0.294 106 V C 1.812 177.916 176.094 0.017 0.000 1.317 106 V CA 0.573 62.888 62.300 0.026 0.000 1.169 106 V CB -1.056 30.780 31.823 0.021 0.000 1.011 106 V HN 0.901 nan 8.190 nan 0.000 0.426 107 Q N 1.107 120.913 119.800 0.011 0.000 2.103 107 Q HA -0.268 4.065 4.340 -0.012 0.000 0.213 107 Q C 0.986 176.997 176.000 0.018 0.000 1.008 107 Q CA 2.436 58.245 55.803 0.010 0.000 0.879 107 Q CB -0.077 28.667 28.738 0.010 0.000 0.946 107 Q HN 0.722 nan 8.270 nan 0.000 0.413 108 D N -0.375 120.042 120.400 0.028 0.000 2.463 108 D HA 0.111 4.744 4.640 -0.012 0.000 0.224 108 D C -0.292 176.039 176.300 0.052 0.000 1.174 108 D CA 0.190 54.214 54.000 0.040 0.000 0.829 108 D CB 0.461 41.288 40.800 0.044 0.000 0.993 108 D HN 0.010 nan 8.370 nan 0.000 0.497 109 K N 0.053 120.479 120.400 0.044 0.000 2.238 109 K HA 0.598 4.910 4.320 -0.012 0.000 0.239 109 K C -0.020 176.592 176.600 0.020 0.000 0.987 109 K CA -0.533 55.780 56.287 0.044 0.000 0.857 109 K CB 2.230 34.757 32.500 0.045 0.000 1.154 109 K HN -0.134 nan 8.250 nan 0.000 0.439 110 T N -0.659 113.907 114.554 0.020 0.000 2.933 110 T HA 0.337 4.679 4.350 -0.012 0.000 0.305 110 T C -1.270 173.432 174.700 0.002 0.000 1.092 110 T CA -0.614 61.477 62.100 -0.015 0.000 1.008 110 T CB 1.215 70.036 68.868 -0.078 0.000 1.102 110 T HN 0.121 nan 8.240 nan 0.000 0.469 111 V N 6.333 126.236 119.914 -0.019 0.000 2.427 111 V HA 0.286 4.399 4.120 -0.012 0.000 0.268 111 V C 0.800 176.955 176.094 0.102 0.000 1.046 111 V CA -0.192 62.117 62.300 0.013 0.000 0.970 111 V CB 0.321 32.129 31.823 -0.025 0.000 1.001 111 V HN 0.924 nan 8.190 nan 0.000 0.476 112 F N 5.763 125.757 119.950 0.073 0.000 2.387 112 F HA 0.371 4.891 4.527 -0.012 0.000 0.294 112 F C 0.519 176.387 175.800 0.114 0.000 1.093 112 F CA 0.831 58.923 58.000 0.152 0.000 1.420 112 F CB 0.386 39.606 39.000 0.367 0.000 1.086 112 F HN 0.261 nan 8.300 nan 0.000 0.531 113 L N 0.235 121.448 121.223 -0.017 0.000 2.505 113 L HA 0.353 4.686 4.340 -0.012 0.000 0.259 113 L C -1.201 175.663 176.870 -0.011 0.000 0.952 113 L CA -0.477 54.271 54.840 -0.153 0.000 0.840 113 L CB 2.378 44.316 42.059 -0.203 0.000 1.358 113 L HN -0.197 nan 8.230 nan 0.000 0.409 114 T N 1.745 116.269 114.554 -0.050 0.000 2.876 114 T HA 0.368 4.711 4.350 -0.012 0.000 0.289 114 T C -0.768 173.922 174.700 -0.018 0.000 1.014 114 T CA -0.614 61.477 62.100 -0.015 0.000 0.986 114 T CB 2.026 70.879 68.868 -0.024 0.000 1.021 114 T HN 0.467 nan 8.240 nan 0.000 0.458 115 N N 2.606 121.311 118.700 0.009 0.000 2.442 115 N HA 0.276 5.009 4.740 -0.012 0.000 0.274 115 N C -1.121 174.405 175.510 0.026 0.000 1.002 115 N CA -0.355 52.701 53.050 0.010 0.000 0.910 115 N CB 1.480 39.978 38.487 0.019 0.000 1.244 115 N HN 0.687 nan 8.380 nan 0.000 0.492 116 E N 0.989 121.197 120.200 0.015 0.000 2.369 116 E HA 0.490 4.833 4.350 -0.012 0.000 0.270 116 E C 0.363 176.971 176.600 0.014 0.000 0.909 116 E CA -1.026 55.388 56.400 0.024 0.000 0.775 116 E CB 1.841 31.551 29.700 0.017 0.000 1.270 116 E HN 0.615 nan 8.360 nan 0.000 0.445 117 G N 0.603 109.415 108.800 0.019 0.000 2.189 117 G HA2 -0.381 3.572 3.960 -0.012 0.000 0.267 117 G HA3 -0.381 3.572 3.960 -0.012 0.000 0.267 117 G C 0.754 175.653 174.900 -0.003 0.000 0.975 117 G CA 0.727 45.831 45.100 0.007 0.000 0.644 117 G HN 0.656 nan 8.290 nan 0.000 0.537 118 A N -0.587 122.232 122.820 -0.001 0.000 2.085 118 A HA 0.378 4.691 4.320 -0.012 0.000 0.208 118 A C 1.113 178.678 177.584 -0.032 0.000 1.191 118 A CA 1.010 53.038 52.037 -0.015 0.000 0.799 118 A CB 0.004 18.997 19.000 -0.012 0.000 0.877 118 A HN 0.523 nan 8.150 nan 0.000 0.473 119 N N 0.747 119.431 118.700 -0.027 0.000 2.488 119 N HA 0.027 4.759 4.740 -0.012 0.000 0.274 119 N C 0.664 176.094 175.510 -0.132 0.000 1.111 119 N CA 0.125 53.123 53.050 -0.086 0.000 0.974 119 N CB 1.175 39.635 38.487 -0.045 0.000 1.089 119 N HN 0.362 nan 8.380 nan 0.000 0.465 120 K N 3.738 124.023 120.400 -0.192 0.000 2.209 120 K HA -0.041 4.271 4.320 -0.012 0.000 0.204 120 K C 1.283 177.767 176.600 -0.193 0.000 1.048 120 K CA 1.107 57.291 56.287 -0.172 0.000 0.940 120 K CB 0.090 32.486 32.500 -0.173 0.000 0.729 120 K HN 0.621 nan 8.250 nan 0.000 0.451 121 L N -0.202 120.816 121.223 -0.342 0.000 2.591 121 L HA 0.159 4.491 4.340 -0.012 0.000 0.228 121 L C 0.943 177.793 176.870 -0.033 0.000 1.133 121 L CA 0.451 55.122 54.840 -0.282 0.000 0.880 121 L CB 0.174 41.849 42.059 -0.640 0.000 1.033 121 L HN 0.619 nan 8.230 nan 0.000 0.450 122 G N -1.286 107.506 108.800 -0.012 0.000 2.136 122 G HA2 -0.245 3.707 3.960 -0.012 0.000 0.242 122 G HA3 -0.245 3.707 3.960 -0.012 0.000 0.242 122 G C -0.202 174.854 174.900 0.260 0.000 0.989 122 G CA -0.476 44.686 45.100 0.104 0.000 0.682 122 G HN 0.149 nan 8.290 nan 0.000 0.522 123 W N 0.702 122.003 121.300 0.000 0.000 2.158 123 W HA 0.586 5.239 4.660 -0.013 0.000 0.339 123 W C 0.804 177.323 176.519 0.001 0.000 1.294 123 W CA -1.011 56.336 57.345 0.003 0.000 1.231 123 W CB 0.564 30.028 29.460 0.006 0.000 1.143 123 W HN 0.063 nan 8.180 nan 0.000 0.571 124 K N 3.215 123.738 120.400 0.206 0.000 2.182 124 K HA 0.554 4.867 4.320 -0.012 0.000 0.262 124 K C -1.088 175.573 176.600 0.102 0.000 0.957 124 K CA -0.547 55.809 56.287 0.115 0.000 0.842 124 K CB 0.737 33.270 32.500 0.055 0.000 1.099 124 K HN 0.456 nan 8.250 nan 0.000 0.438 125 L N 3.416 124.694 121.223 0.093 0.000 2.333 125 L HA 0.484 4.816 4.340 -0.012 0.000 0.280 125 L C -0.516 176.390 176.870 0.059 0.000 1.004 125 L CA -0.774 54.117 54.840 0.086 0.000 0.820 125 L CB 1.837 43.964 42.059 0.113 0.000 1.247 125 L HN 0.592 nan 8.230 nan 0.000 0.416 126 E N 2.360 122.586 120.200 0.043 0.000 2.238 126 E HA 0.432 4.775 4.350 -0.012 0.000 0.267 126 E C -1.610 175.020 176.600 0.050 0.000 0.887 126 E CA -0.644 55.776 56.400 0.032 0.000 0.769 126 E CB 3.125 32.813 29.700 -0.020 0.000 1.187 126 E HN 0.339 nan 8.360 nan 0.000 0.416 127 F N 3.424 123.331 119.950 -0.072 0.000 2.388 127 F HA 0.396 4.916 4.527 -0.013 0.000 0.358 127 F C -1.563 174.178 175.800 -0.098 0.000 1.122 127 F CA -0.835 57.120 58.000 -0.076 0.000 1.056 127 F CB 0.438 39.462 39.000 0.039 0.000 1.155 127 F HN 0.267 nan 8.300 nan 0.000 0.461 128 L N 7.429 128.192 121.223 -0.767 0.000 2.329 128 L HA 0.609 4.942 4.340 -0.012 0.000 0.279 128 L C -0.729 175.778 176.870 -0.605 0.000 1.014 128 L CA -0.568 53.907 54.840 -0.608 0.000 0.814 128 L CB 1.575 43.152 42.059 -0.803 0.000 1.257 128 L HN 0.631 nan 8.230 nan 0.000 0.424 129 I N 0.707 121.145 120.570 -0.220 0.000 3.042 129 I HA 0.394 4.557 4.170 -0.012 0.000 0.310 129 I C -0.843 175.279 176.117 0.009 0.000 1.117 129 I CA -0.473 60.756 61.300 -0.118 0.000 1.003 129 I CB 2.099 40.049 38.000 -0.084 0.000 1.228 129 I HN 0.537 nan 8.210 nan 0.000 0.443 130 D N 3.946 124.348 120.400 0.004 0.000 2.472 130 D HA -0.049 4.584 4.640 -0.012 0.000 0.248 130 D C 0.711 177.025 176.300 0.022 0.000 1.174 130 D CA 0.399 54.417 54.000 0.031 0.000 0.883 130 D CB 1.085 41.946 40.800 0.100 0.000 1.149 130 D HN 0.542 nan 8.370 nan 0.000 0.488 131 E N 3.485 123.748 120.200 0.105 0.000 2.209 131 E HA -0.175 4.167 4.350 -0.012 0.000 0.196 131 E C 0.751 177.416 176.600 0.109 0.000 0.993 131 E CA 1.070 57.577 56.400 0.179 0.000 0.819 131 E CB 0.137 29.897 29.700 0.100 0.000 0.745 131 E HN 0.363 nan 8.360 nan 0.000 0.477 135 E N 1.422 121.690 120.200 0.113 0.000 2.077 135 E HA -0.196 4.147 4.350 -0.012 0.000 0.193 135 E C 1.404 178.031 176.600 0.045 0.000 0.989 135 E CA 1.851 58.295 56.400 0.074 0.000 0.800 135 E CB -0.160 29.578 29.700 0.063 0.000 0.746 135 E HN 0.504 nan 8.360 nan 0.000 0.452 136 E N 0.699 120.910 120.200 0.020 0.000 2.150 136 E HA -0.160 4.182 4.350 -0.012 0.000 0.193 136 E C 1.933 178.541 176.600 0.015 0.000 0.985 136 E CA 0.591 57.008 56.400 0.029 0.000 0.814 136 E CB 0.038 29.776 29.700 0.064 0.000 0.752 136 E HN 0.298 nan 8.360 nan 0.000 0.466 137 E N 0.527 120.720 120.200 -0.011 0.000 2.110 137 E HA -0.183 4.159 4.350 -0.012 0.000 0.193 137 E C 2.096 178.714 176.600 0.031 0.000 0.988 137 E CA 0.733 57.134 56.400 0.002 0.000 0.804 137 E CB -0.081 29.615 29.700 -0.008 0.000 0.745 137 E HN 0.300 nan 8.360 nan 0.000 0.458 138 I N 1.294 121.891 120.570 0.045 0.000 2.142 138 I HA -0.227 3.936 4.170 -0.012 0.000 0.240 138 I C 1.492 177.629 176.117 0.032 0.000 1.078 138 I CA 0.779 62.104 61.300 0.043 0.000 1.343 138 I CB -0.232 37.796 38.000 0.047 0.000 1.046 138 I HN -0.021 nan 8.210 nan 0.000 0.405 139 L N 0.000 121.242 121.223 0.031 0.000 2.949 139 L HA 0.000 4.333 4.340 -0.012 0.000 0.249 139 L CA 0.000 54.856 54.840 0.027 0.000 0.813 139 L CB 0.000 42.077 42.059 0.029 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502