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_B 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 0.009 0.000 1.050 47 R N 0.906 121.294 120.500 -0.187 0.000 2.075 47 R HA -0.104 4.232 4.340 -0.007 0.000 0.232 47 R C 1.355 177.531 176.300 -0.208 0.000 1.126 47 R CA 1.824 57.818 56.100 -0.176 0.000 0.963 47 R CB -0.147 30.040 30.300 -0.188 0.000 0.858 47 R HN 0.282 nan 8.270 nan 0.000 0.435 48 D N 0.321 120.452 120.400 -0.448 0.000 2.117 48 D HA -0.117 4.518 4.640 -0.007 0.000 0.197 48 D C 1.325 177.585 176.300 -0.066 0.000 0.987 48 D CA 1.337 55.189 54.000 -0.247 0.000 0.829 48 D CB -0.041 40.572 40.800 -0.312 0.000 0.961 48 D HN 0.235 nan 8.370 nan 0.000 0.460 49 N N -0.659 117.992 118.700 -0.082 0.000 2.120 49 N HA -0.158 4.578 4.740 -0.007 0.000 0.188 49 N C 1.772 177.271 175.510 -0.019 0.000 1.024 49 N CA 0.653 53.681 53.050 -0.036 0.000 0.852 49 N CB 0.034 38.502 38.487 -0.032 0.000 1.003 49 N HN 0.198 nan 8.380 nan 0.000 0.424 50 Q N 1.291 121.077 119.800 -0.023 0.000 2.084 50 Q HA -0.144 4.191 4.340 -0.007 0.000 0.202 50 Q C 1.970 177.967 176.000 -0.006 0.000 0.978 50 Q CA 1.007 56.803 55.803 -0.012 0.000 0.844 50 Q CB -0.284 28.450 28.738 -0.008 0.000 0.898 50 Q HN 0.328 nan 8.270 nan 0.000 0.426 51 K N 0.613 121.029 120.400 0.027 0.000 2.063 51 K HA -0.125 4.191 4.320 -0.007 0.000 0.208 51 K C 1.847 178.462 176.600 0.025 0.000 1.048 51 K CA 1.610 57.929 56.287 0.054 0.000 0.928 51 K CB -0.160 32.434 32.500 0.156 0.000 0.713 51 K HN 0.170 nan 8.250 nan 0.000 0.442 52 T N 2.263 116.837 114.554 0.033 0.000 2.746 52 T HA -0.082 4.264 4.350 -0.007 0.000 0.267 52 T C 2.008 176.727 174.700 0.033 0.000 1.039 52 T CA 1.359 63.483 62.100 0.039 0.000 1.142 52 T CB -0.105 68.781 68.868 0.031 0.000 0.866 52 T HN 0.172 nan 8.240 nan 0.000 0.444 53 L N 0.744 121.967 121.223 -0.001 0.000 2.017 53 L HA -0.064 4.272 4.340 -0.007 0.000 0.208 53 L C 3.078 179.938 176.870 -0.016 0.000 1.073 53 L CA 1.222 56.063 54.840 0.002 0.000 0.745 53 L CB -0.744 41.305 42.059 -0.017 0.000 0.894 53 L HN 0.229 nan 8.230 nan 0.000 0.432 54 A N -0.098 122.638 122.820 -0.140 0.000 1.865 54 A HA -0.172 4.144 4.320 -0.007 0.000 0.217 54 A C 2.343 179.568 177.584 -0.599 0.000 1.191 54 A CA 2.035 53.797 52.037 -0.458 0.000 0.623 54 A CB -0.984 17.727 19.000 -0.483 0.000 0.826 54 A HN 0.176 nan 8.150 nan 0.000 0.444 55 V N -1.026 118.735 119.914 -0.255 0.000 2.332 55 V HA -0.195 3.920 4.120 -0.007 0.000 0.248 55 V C 1.763 177.904 176.094 0.079 0.000 1.055 55 V CA 1.565 63.841 62.300 -0.040 0.000 1.038 55 V CB -1.197 30.670 31.823 0.073 0.000 0.651 55 V HN 0.631 nan 8.190 nan 0.000 0.450 59 E N 1.175 121.487 120.200 0.187 0.000 2.077 59 E HA -0.215 4.130 4.350 -0.007 0.000 0.193 59 E C 1.776 178.376 176.600 -0.000 0.000 0.989 59 E CA 1.621 58.063 56.400 0.070 0.000 0.800 59 E CB -0.039 29.692 29.700 0.051 0.000 0.746 59 E HN 0.480 nan 8.360 nan 0.000 0.452 60 E N 0.746 120.911 120.200 -0.059 0.000 2.058 60 E HA -0.204 4.142 4.350 -0.007 0.000 0.194 60 E C 2.145 178.700 176.600 -0.075 0.000 0.997 60 E CA 0.937 57.285 56.400 -0.087 0.000 0.801 60 E CB -0.040 29.564 29.700 -0.159 0.000 0.746 60 E HN 0.187 nan 8.360 nan 0.000 0.450 61 I N 1.311 121.810 120.570 -0.118 0.000 2.179 61 I HA -0.293 3.873 4.170 -0.007 0.000 0.242 61 I C 2.146 178.119 176.117 -0.240 0.000 1.088 61 I CA 0.977 62.087 61.300 -0.316 0.000 1.357 61 I CB -0.313 37.476 38.000 -0.351 0.000 1.051 61 I HN 0.134 nan 8.210 nan 0.000 0.409 62 N N 0.502 119.126 118.700 -0.126 0.000 2.188 62 N HA -0.169 4.567 4.740 -0.007 0.000 0.184 62 N C 1.880 177.359 175.510 -0.051 0.000 1.018 62 N CA 1.023 54.013 53.050 -0.100 0.000 0.858 62 N CB -0.383 38.062 38.487 -0.069 0.000 0.989 62 N HN 0.302 nan 8.380 nan 0.000 0.426 63 R N 0.725 121.223 120.500 -0.003 0.000 2.075 63 R HA -0.113 4.223 4.340 -0.007 0.000 0.232 63 R C 1.464 177.862 176.300 0.164 0.000 1.126 63 R CA 1.488 57.637 56.100 0.081 0.000 0.963 63 R CB -0.179 30.175 30.300 0.090 0.000 0.858 63 R HN 0.046 nan 8.270 nan 0.000 0.435 64 D N -0.442 120.015 120.400 0.095 0.000 2.097 64 D HA -0.132 4.503 4.640 -0.007 0.000 0.195 64 D C 1.842 178.211 176.300 0.116 0.000 0.989 64 D CA 1.282 55.362 54.000 0.134 0.000 0.827 64 D CB 0.015 40.898 40.800 0.138 0.000 0.966 64 D HN 0.062 nan 8.370 nan 0.000 0.456 65 V N 0.496 120.409 119.914 -0.001 0.000 2.407 65 V HA -0.213 3.903 4.120 -0.007 0.000 0.248 65 V C 2.404 178.476 176.094 -0.037 0.000 1.055 65 V CA 1.938 64.216 62.300 -0.038 0.000 1.049 65 V CB -0.537 31.210 31.823 -0.126 0.000 0.662 65 V HN 0.306 nan 8.190 nan 0.000 0.455 66 E N -0.904 119.254 120.200 -0.069 0.000 2.130 66 E HA -0.265 4.081 4.350 -0.007 0.000 0.196 66 E C 2.051 178.480 176.600 -0.286 0.000 0.998 66 E CA 2.058 58.341 56.400 -0.196 0.000 0.806 66 E CB -0.145 29.393 29.700 -0.270 0.000 0.738 66 E HN 0.761 nan 8.360 nan 0.000 0.459 67 Y N -0.566 119.726 120.300 -0.014 0.000 2.301 67 Y HA 0.071 4.617 4.550 -0.007 0.000 0.295 67 Y C 1.939 177.839 175.900 0.000 0.000 1.119 67 Y CA 0.608 58.705 58.100 -0.005 0.000 1.162 67 Y CB 0.168 38.628 38.460 0.000 0.000 1.046 67 Y HN 0.002 nan 8.280 nan 0.000 0.538 68 L N -0.402 120.917 121.223 0.160 0.000 2.509 68 L HA -0.051 4.285 4.340 -0.007 0.000 0.222 68 L C 2.338 179.242 176.870 0.057 0.000 1.123 68 L CA 0.751 55.654 54.840 0.105 0.000 0.856 68 L CB -0.487 41.635 42.059 0.106 0.000 0.985 68 L HN 0.230 nan 8.230 nan 0.000 0.456 69 S N 0.204 115.922 115.700 0.029 0.000 2.359 69 S HA -0.167 4.299 4.470 -0.007 0.000 0.224 69 S C 2.106 176.710 174.600 0.007 0.000 1.035 69 S CA 1.250 59.454 58.200 0.007 0.000 1.018 69 S CB -1.157 62.030 63.200 -0.020 0.000 0.876 69 S HN 0.419 nan 8.310 nan 0.000 0.448 70 G N 1.739 110.542 108.800 0.006 0.000 2.432 70 G HA2 -0.099 3.856 3.960 -0.007 0.000 0.219 70 G HA3 -0.099 3.856 3.960 -0.007 0.000 0.219 70 G C 1.734 176.644 174.900 0.017 0.000 1.135 70 G CA 0.461 45.566 45.100 0.007 0.000 0.767 70 G HN 0.541 nan 8.290 nan 0.000 0.550 71 R N -1.093 119.424 120.500 0.028 0.000 2.075 71 R HA 0.194 4.530 4.340 -0.007 0.000 0.220 71 R C 0.120 176.437 176.300 0.027 0.000 1.118 71 R CA -0.061 56.057 56.100 0.030 0.000 0.986 71 R CB -0.342 29.983 30.300 0.042 0.000 0.884 71 R HN 0.202 nan 8.270 nan 0.000 0.439 72 L N 1.437 122.679 121.223 0.032 0.000 2.399 72 L HA 0.125 4.461 4.340 -0.007 0.000 0.266 72 L C 0.709 177.593 176.870 0.024 0.000 1.114 72 L CA 0.022 54.880 54.840 0.030 0.000 0.804 72 L CB 1.321 43.404 42.059 0.039 0.000 1.146 72 L HN 0.137 nan 8.230 nan 0.000 0.451 73 S N 0.404 116.117 115.700 0.021 0.000 2.608 73 S HA 0.375 4.841 4.470 -0.007 0.000 0.261 73 S C 1.256 175.867 174.600 0.019 0.000 1.314 73 S CA 0.062 58.272 58.200 0.017 0.000 0.992 73 S CB 0.591 63.800 63.200 0.014 0.000 0.935 73 S HN 0.676 nan 8.310 nan 0.000 0.564 74 E N 1.149 121.357 120.200 0.014 0.000 2.058 74 E HA -0.203 4.143 4.350 -0.007 0.000 0.194 74 E C 1.849 178.461 176.600 0.020 0.000 0.997 74 E CA 2.032 58.440 56.400 0.014 0.000 0.801 74 E CB -1.159 28.544 29.700 0.005 0.000 0.746 74 E HN 0.824 nan 8.360 nan 0.000 0.450 75 K N 0.661 121.071 120.400 0.017 0.000 2.089 75 K HA -0.173 4.143 4.320 -0.007 0.000 0.210 75 K C 2.335 178.950 176.600 0.025 0.000 1.048 75 K CA 2.641 58.940 56.287 0.018 0.000 0.926 75 K CB -0.513 31.996 32.500 0.015 0.000 0.714 75 K HN 0.500 nan 8.250 nan 0.000 0.448 76 E N 0.875 121.091 120.200 0.027 0.000 2.015 76 E HA -0.105 4.241 4.350 -0.007 0.000 0.191 76 E C 2.131 178.757 176.600 0.043 0.000 0.991 76 E CA 1.521 57.939 56.400 0.029 0.000 0.802 76 E CB -0.974 28.742 29.700 0.027 0.000 0.759 76 E HN 0.383 nan 8.360 nan 0.000 0.447 77 L N -0.329 120.932 121.223 0.063 0.000 2.131 77 L HA -0.177 4.159 4.340 -0.007 0.000 0.210 77 L C 2.798 179.765 176.870 0.161 0.000 1.092 77 L CA 1.700 56.613 54.840 0.122 0.000 0.759 77 L CB -0.106 42.019 42.059 0.109 0.000 0.903 77 L HN 0.295 nan 8.230 nan 0.000 0.435 78 K N -0.646 119.809 120.400 0.092 0.000 2.116 78 K HA -0.119 4.197 4.320 -0.007 0.000 0.203 78 K C 1.648 178.286 176.600 0.063 0.000 1.052 78 K CA 1.019 57.355 56.287 0.082 0.000 0.952 78 K CB -0.017 32.504 32.500 0.036 0.000 0.729 78 K HN 0.178 nan 8.250 nan 0.000 0.446 79 D N 1.066 121.491 120.400 0.040 0.000 2.144 79 D HA -0.172 4.463 4.640 -0.007 0.000 0.199 79 D C 1.715 178.022 176.300 0.013 0.000 0.984 79 D CA 1.151 55.167 54.000 0.027 0.000 0.834 79 D CB 0.026 40.843 40.800 0.027 0.000 0.955 79 D HN 0.125 nan 8.370 nan 0.000 0.465 80 K N -0.450 119.940 120.400 -0.016 0.000 2.057 80 K HA -0.170 4.146 4.320 -0.007 0.000 0.207 80 K C 1.488 177.900 176.600 -0.313 0.000 1.049 80 K CA 1.097 57.289 56.287 -0.159 0.000 0.931 80 K CB -0.112 32.254 32.500 -0.222 0.000 0.714 80 K HN 0.173 nan 8.250 nan 0.000 0.440 81 Y N 0.323 120.633 120.300 0.017 0.000 2.466 81 Y HA 0.136 4.682 4.550 -0.007 0.000 0.272 81 Y C 2.111 178.031 175.900 0.032 0.000 1.169 81 Y CA 0.131 58.249 58.100 0.031 0.000 1.285 81 Y CB 0.111 38.549 38.460 -0.037 0.000 1.078 81 Y HN 0.067 nan 8.280 nan 0.000 0.523 82 R N -0.302 120.213 120.500 0.025 0.000 2.096 82 R HA -0.233 4.102 4.340 -0.007 0.000 0.240 82 R C 0.694 176.771 176.300 -0.372 0.000 1.139 82 R CA 2.157 58.138 56.100 -0.198 0.000 0.952 82 R CB -0.331 29.788 30.300 -0.301 0.000 0.854 82 R HN 0.341 nan 8.270 nan 0.000 0.436 83 Y N -1.867 118.461 120.300 0.047 0.000 2.458 83 Y HA 0.104 4.649 4.550 -0.007 0.000 0.256 83 Y C -0.361 175.591 175.900 0.086 0.000 1.159 83 Y CA -0.709 57.406 58.100 0.024 0.000 1.261 83 Y CB 0.035 38.450 38.460 -0.075 0.000 1.119 83 Y HN 0.066 nan 8.280 nan 0.000 0.524 84 Y N 1.288 121.662 120.300 0.123 0.000 2.569 84 Y HA 0.358 4.904 4.550 -0.007 0.000 0.332 84 Y C 1.294 177.308 175.900 0.189 0.000 1.120 84 Y CA 0.743 58.932 58.100 0.148 0.000 1.416 84 Y CB 0.236 38.797 38.460 0.169 0.000 1.210 84 Y HN 0.394 nan 8.280 nan 0.000 0.528 85 G N 5.073 113.710 108.800 -0.272 0.000 2.195 85 G HA2 -0.308 3.647 3.960 -0.007 0.000 0.246 85 G HA3 -0.308 3.647 3.960 -0.007 0.000 0.246 85 G C 1.340 176.256 174.900 0.026 0.000 0.984 85 G CA 0.405 45.414 45.100 -0.151 0.000 0.633 85 G HN 0.658 nan 8.290 nan 0.000 0.525 86 R N 0.783 121.324 120.500 0.069 0.000 2.193 86 R HA 0.181 4.516 4.340 -0.007 0.000 0.213 86 R C 1.880 178.204 176.300 0.040 0.000 1.055 86 R CA 0.605 56.755 56.100 0.083 0.000 0.995 86 R CB -0.064 30.316 30.300 0.133 0.000 0.893 86 R HN 0.428 nan 8.270 nan 0.000 0.459 87 G N 0.378 109.160 108.800 -0.030 0.000 2.527 87 G HA2 0.213 4.168 3.960 -0.007 0.000 0.248 87 G HA3 0.213 4.168 3.960 -0.007 0.000 0.248 87 G C -0.710 174.040 174.900 -0.250 0.000 1.231 87 G CA -0.213 44.656 45.100 -0.385 0.000 0.838 87 G HN 0.245 nan 8.290 nan 0.000 0.570 88 Y N -1.260 118.723 120.300 -0.529 0.000 2.615 88 Y HA 0.691 5.237 4.550 -0.007 0.000 0.341 88 Y C -0.962 174.830 175.900 -0.180 0.000 1.089 88 Y CA -1.651 56.324 58.100 -0.208 0.000 1.049 88 Y CB 1.196 39.588 38.460 -0.113 0.000 1.296 88 Y HN 0.436 nan 8.280 nan 0.000 0.470 89 V N 3.301 123.249 119.914 0.057 0.000 2.427 89 V HA 0.487 4.603 4.120 -0.007 0.000 0.286 89 V C -0.237 175.900 176.094 0.073 0.000 1.034 89 V CA -0.848 61.470 62.300 0.030 0.000 0.893 89 V CB 1.285 33.199 31.823 0.152 0.000 0.982 89 V HN 0.822 nan 8.190 nan 0.000 0.452 90 R N 5.213 125.683 120.500 -0.050 0.000 2.229 90 R HA 0.550 4.886 4.340 -0.007 0.000 0.332 90 R C -1.108 175.189 176.300 -0.005 0.000 0.989 90 R CA -0.490 55.625 56.100 0.026 0.000 0.842 90 R CB 0.681 30.968 30.300 -0.021 0.000 1.119 90 R HN 0.708 nan 8.270 nan 0.000 0.456 91 I N 4.058 124.607 120.570 -0.035 0.000 2.331 91 I HA 0.216 4.382 4.170 -0.007 0.000 0.292 91 I C -0.159 175.839 176.117 -0.199 0.000 0.998 91 I CA -0.425 60.803 61.300 -0.121 0.000 1.267 91 I CB 2.006 39.859 38.000 -0.245 0.000 1.386 91 I HN 0.526 nan 8.210 nan 0.000 0.476 92 T N 4.222 118.677 114.554 -0.164 0.000 2.807 92 T HA 0.239 4.585 4.350 -0.007 0.000 0.279 92 T C -0.289 174.293 174.700 -0.197 0.000 0.993 92 T CA -0.742 61.262 62.100 -0.160 0.000 0.970 92 T CB 1.445 70.272 68.868 -0.068 0.000 0.950 92 T HN 0.653 nan 8.240 nan 0.000 0.441 93 D N 1.601 121.859 120.400 -0.237 0.000 2.393 93 D HA 0.062 4.698 4.640 -0.007 0.000 0.246 93 D C 1.205 177.520 176.300 0.024 0.000 1.275 93 D CA -0.635 53.267 54.000 -0.162 0.000 0.979 93 D CB 0.709 41.421 40.800 -0.147 0.000 1.101 93 D HN 0.528 nan 8.370 nan 0.000 0.505 94 K N -0.757 119.716 120.400 0.121 0.000 2.365 94 K HA -0.094 4.221 4.320 -0.007 0.000 0.199 94 K C 0.053 176.686 176.600 0.055 0.000 1.045 94 K CA 0.804 57.155 56.287 0.107 0.000 0.962 94 K CB 0.041 32.620 32.500 0.132 0.000 0.759 94 K HN 0.312 nan 8.250 nan 0.000 0.469 95 D N -0.311 120.112 120.400 0.037 0.000 2.363 95 D HA 0.104 4.740 4.640 -0.007 0.000 0.214 95 D C 0.731 177.034 176.300 0.005 0.000 1.093 95 D CA 0.742 54.754 54.000 0.020 0.000 0.837 95 D CB 1.062 41.874 40.800 0.020 0.000 0.948 95 D HN 0.483 nan 8.370 nan 0.000 0.507 96 G N 0.159 108.957 108.800 -0.003 0.000 2.176 96 G HA2 -0.247 3.709 3.960 -0.007 0.000 0.232 96 G HA3 -0.247 3.709 3.960 -0.007 0.000 0.232 96 G C 0.531 175.413 174.900 -0.030 0.000 0.986 96 G CA 0.280 45.371 45.100 -0.014 0.000 0.643 96 G HN 0.633 nan 8.290 nan 0.000 0.522 97 Q N 0.506 120.283 119.800 -0.039 0.000 2.294 97 Q HA 0.739 5.075 4.340 -0.007 0.000 0.257 97 Q C 0.371 176.317 176.000 -0.090 0.000 0.955 97 Q CA 0.045 55.817 55.803 -0.052 0.000 0.936 97 Q CB 1.480 30.192 28.738 -0.043 0.000 1.188 97 Q HN 1.240 nan 8.270 nan 0.000 0.420 98 V N 4.437 124.304 119.914 -0.079 0.000 2.521 98 V HA 0.080 4.196 4.120 -0.007 0.000 0.286 98 V C 1.275 177.298 176.094 -0.118 0.000 1.034 98 V CA 0.328 62.570 62.300 -0.098 0.000 1.045 98 V CB 0.405 32.190 31.823 -0.063 0.000 0.974 98 V HN 0.972 nan 8.190 nan 0.000 0.480 99 I N 2.629 123.085 120.570 -0.189 0.000 2.585 99 I HA -0.027 4.139 4.170 -0.007 0.000 0.254 99 I C 1.290 177.342 176.117 -0.109 0.000 1.129 99 I CA 0.636 61.812 61.300 -0.208 0.000 1.455 99 I CB 0.008 37.744 38.000 -0.439 0.000 1.111 99 I HN 0.619 nan 8.210 nan 0.000 0.433 100 T N 1.589 116.092 114.554 -0.085 0.000 2.888 100 T HA -0.050 4.296 4.350 -0.007 0.000 0.301 100 T C -0.407 174.306 174.700 0.022 0.000 1.001 100 T CA 0.020 62.118 62.100 -0.004 0.000 1.147 100 T CB 0.089 68.986 68.868 0.048 0.000 0.931 100 T HN 0.032 nan 8.240 nan 0.000 0.541 101 Y N 3.225 123.487 120.300 -0.063 0.000 2.620 101 Y HA 0.200 4.746 4.550 -0.007 0.000 0.330 101 Y C 0.478 176.317 175.900 -0.101 0.000 1.186 101 Y CA -0.033 58.023 58.100 -0.073 0.000 1.467 101 Y CB 0.236 38.651 38.460 -0.077 0.000 1.262 101 Y HN 0.640 nan 8.280 nan 0.000 0.550 102 E N 4.281 123.963 120.200 -0.864 0.000 2.343 102 E HA 0.286 4.632 4.350 -0.007 0.000 0.270 102 E C -1.375 174.688 176.600 -0.894 0.000 0.895 102 E CA -0.986 54.977 56.400 -0.728 0.000 0.767 102 E CB 1.851 31.370 29.700 -0.301 0.000 1.248 102 E HN 0.752 nan 8.360 nan 0.000 0.440 103 D N -0.736 119.334 120.400 -0.551 0.000 2.654 103 D HA 0.345 4.981 4.640 -0.007 0.000 0.255 103 D C 1.060 177.263 176.300 -0.162 0.000 1.101 103 D CA -0.717 53.097 54.000 -0.310 0.000 1.116 103 D CB 0.517 41.217 40.800 -0.167 0.000 1.348 103 D HN 0.408 nan 8.370 nan 0.000 0.609 104 G N -0.666 108.081 108.800 -0.089 0.000 2.475 104 G HA2 -0.310 3.646 3.960 -0.007 0.000 0.220 104 G HA3 -0.310 3.646 3.960 -0.007 0.000 0.220 104 G C 1.461 176.339 174.900 -0.036 0.000 1.125 104 G CA 0.965 46.035 45.100 -0.051 0.000 0.755 104 G HN 0.421 nan 8.290 nan 0.000 0.565 105 S N -0.590 115.087 115.700 -0.038 0.000 2.432 105 S HA -0.228 4.238 4.470 -0.007 0.000 0.243 105 S C 2.334 176.937 174.600 0.006 0.000 1.069 105 S CA 1.327 59.517 58.200 -0.017 0.000 1.047 105 S CB -0.433 62.747 63.200 -0.033 0.000 0.854 105 S HN 0.289 nan 8.310 nan 0.000 0.474 106 V N 2.526 122.440 119.914 -0.001 0.000 2.469 106 V HA -0.263 3.853 4.120 -0.007 0.000 0.251 106 V C 2.470 178.581 176.094 0.029 0.000 1.064 106 V CA 2.377 64.699 62.300 0.037 0.000 1.066 106 V CB -0.707 31.128 31.823 0.021 0.000 0.667 106 V HN 0.785 nan 8.190 nan 0.000 0.461 107 Q N -1.075 118.732 119.800 0.013 0.000 2.234 107 Q HA -0.230 4.106 4.340 -0.007 0.000 0.206 107 Q C 1.037 177.050 176.000 0.023 0.000 0.980 107 Q CA 2.013 57.824 55.803 0.013 0.000 0.869 107 Q CB -0.445 28.297 28.738 0.007 0.000 0.912 107 Q HN 0.568 nan 8.270 nan 0.000 0.436 108 D N 0.411 120.828 120.400 0.030 0.000 2.358 108 D HA 0.136 4.772 4.640 -0.007 0.000 0.224 108 D C -0.277 176.051 176.300 0.046 0.000 1.123 108 D CA 0.257 54.279 54.000 0.037 0.000 0.833 108 D CB 0.432 41.254 40.800 0.037 0.000 0.946 108 D HN 0.131 nan 8.370 nan 0.000 0.505 109 K N 0.098 120.526 120.400 0.046 0.000 2.281 109 K HA 0.563 4.879 4.320 -0.007 0.000 0.242 109 K C -0.079 176.545 176.600 0.041 0.000 0.971 109 K CA -0.510 55.802 56.287 0.041 0.000 0.834 109 K CB 2.120 34.649 32.500 0.049 0.000 1.181 109 K HN -0.246 nan 8.250 nan 0.000 0.435 110 T N 0.252 114.843 114.554 0.061 0.000 2.916 110 T HA 0.245 4.591 4.350 -0.007 0.000 0.298 110 T C -0.558 174.205 174.700 0.105 0.000 1.031 110 T CA -0.623 61.537 62.100 0.100 0.000 0.993 110 T CB 1.876 70.873 68.868 0.215 0.000 1.045 110 T HN 0.140 nan 8.240 nan 0.000 0.454 111 V N 4.239 124.189 119.914 0.059 0.000 2.479 111 V HA 0.166 4.282 4.120 -0.007 0.000 0.281 111 V C 0.455 176.657 176.094 0.181 0.000 1.031 111 V CA 0.259 62.601 62.300 0.070 0.000 1.038 111 V CB 0.215 32.046 31.823 0.013 0.000 0.981 111 V HN 0.908 nan 8.190 nan 0.000 0.478 112 F N 5.990 126.013 119.950 0.123 0.000 2.553 112 F HA 0.512 5.036 4.527 -0.005 0.000 0.282 112 F C 0.110 175.994 175.800 0.141 0.000 1.089 112 F CA 0.321 58.439 58.000 0.196 0.000 1.411 112 F CB 0.573 39.803 39.000 0.383 0.000 1.125 112 F HN 0.360 nan 8.300 nan 0.000 0.610 113 L N -0.211 121.031 121.223 0.031 0.000 2.465 113 L HA 0.566 4.902 4.340 -0.007 0.000 0.257 113 L C -1.140 175.733 176.870 0.005 0.000 0.988 113 L CA -0.112 54.653 54.840 -0.125 0.000 0.827 113 L CB 2.329 44.275 42.059 -0.188 0.000 1.397 113 L HN -0.104 nan 8.230 nan 0.000 0.410 114 T N 2.540 117.070 114.554 -0.040 0.000 2.916 114 T HA 0.440 4.786 4.350 -0.007 0.000 0.298 114 T C -1.221 173.471 174.700 -0.013 0.000 1.031 114 T CA -0.604 61.490 62.100 -0.010 0.000 0.993 114 T CB 1.399 70.254 68.868 -0.021 0.000 1.045 114 T HN 0.508 nan 8.240 nan 0.000 0.454 115 N N 2.655 121.363 118.700 0.012 0.000 2.407 115 N HA 0.291 5.027 4.740 -0.007 0.000 0.277 115 N C -1.216 174.311 175.510 0.028 0.000 0.995 115 N CA -0.279 52.779 53.050 0.013 0.000 0.903 115 N CB 1.451 39.952 38.487 0.024 0.000 1.218 115 N HN 0.638 nan 8.380 nan 0.000 0.487 116 E N 1.120 121.330 120.200 0.017 0.000 2.314 116 E HA 0.416 4.762 4.350 -0.007 0.000 0.272 116 E C 0.081 176.691 176.600 0.016 0.000 0.884 116 E CA -0.709 55.705 56.400 0.024 0.000 0.753 116 E CB 1.892 31.601 29.700 0.015 0.000 1.213 116 E HN 0.786 nan 8.360 nan 0.000 0.432 117 G N 1.613 110.427 108.800 0.023 0.000 2.176 117 G HA2 -0.352 3.604 3.960 -0.007 0.000 0.253 117 G HA3 -0.352 3.604 3.960 -0.007 0.000 0.253 117 G C 0.727 175.627 174.900 0.001 0.000 0.979 117 G CA 0.575 45.682 45.100 0.011 0.000 0.641 117 G HN 0.619 nan 8.290 nan 0.000 0.530 118 A N -0.403 122.418 122.820 0.002 0.000 1.973 118 A HA 0.369 4.685 4.320 -0.007 0.000 0.210 118 A C 1.158 178.725 177.584 -0.029 0.000 1.200 118 A CA 1.081 53.111 52.037 -0.012 0.000 0.707 118 A CB -0.079 18.916 19.000 -0.008 0.000 0.862 118 A HN 0.523 nan 8.150 nan 0.000 0.461 119 N N 0.572 119.259 118.700 -0.022 0.000 2.513 119 N HA 0.017 4.753 4.740 -0.007 0.000 0.268 119 N C 0.324 175.759 175.510 -0.125 0.000 1.180 119 N CA -0.063 52.938 53.050 -0.082 0.000 0.948 119 N CB 0.755 39.222 38.487 -0.034 0.000 1.083 119 N HN 0.042 nan 8.380 nan 0.000 0.455 120 K N 3.186 123.474 120.400 -0.188 0.000 2.366 120 K HA 0.052 4.368 4.320 -0.007 0.000 0.198 120 K C 1.201 177.690 176.600 -0.185 0.000 1.044 120 K CA 0.480 56.672 56.287 -0.158 0.000 0.973 120 K CB 0.107 32.519 32.500 -0.145 0.000 0.767 120 K HN 0.614 nan 8.250 nan 0.000 0.475 121 L N -0.174 120.852 121.223 -0.328 0.000 2.611 121 L HA 0.101 4.437 4.340 -0.007 0.000 0.229 121 L C 0.882 177.725 176.870 -0.046 0.000 1.137 121 L CA 0.274 54.952 54.840 -0.271 0.000 0.901 121 L CB 0.043 41.763 42.059 -0.565 0.000 1.098 121 L HN 0.264 nan 8.230 nan 0.000 0.456 122 G N -1.372 107.420 108.800 -0.014 0.000 2.160 122 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.251 122 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.251 122 G C -0.157 174.902 174.900 0.264 0.000 1.008 122 G CA -0.436 44.726 45.100 0.104 0.000 0.724 122 G HN 0.169 nan 8.290 nan 0.000 0.514 123 W N 0.448 121.749 121.300 0.002 0.000 2.158 123 W HA 0.578 5.235 4.660 -0.004 0.000 0.339 123 W C 0.799 177.320 176.519 0.003 0.000 1.294 123 W CA -0.897 56.451 57.345 0.005 0.000 1.231 123 W CB 0.535 30.000 29.460 0.008 0.000 1.143 123 W HN 0.240 nan 8.180 nan 0.000 0.571 124 K N 3.012 123.530 120.400 0.198 0.000 2.244 124 K HA 0.608 4.924 4.320 -0.007 0.000 0.260 124 K C -1.214 175.440 176.600 0.090 0.000 0.951 124 K CA -0.505 55.847 56.287 0.109 0.000 0.826 124 K CB 0.632 33.164 32.500 0.054 0.000 1.108 124 K HN 0.450 nan 8.250 nan 0.000 0.433 125 L N 3.583 124.859 121.223 0.089 0.000 2.333 125 L HA 0.499 4.835 4.340 -0.007 0.000 0.280 125 L C -0.606 176.298 176.870 0.057 0.000 1.004 125 L CA -0.762 54.127 54.840 0.082 0.000 0.820 125 L CB 1.786 43.912 42.059 0.112 0.000 1.247 125 L HN 0.646 nan 8.230 nan 0.000 0.416 126 E N 2.606 122.828 120.200 0.038 0.000 2.234 126 E HA 0.382 4.728 4.350 -0.007 0.000 0.266 126 E C -1.592 175.031 176.600 0.037 0.000 0.877 126 E CA -0.648 55.769 56.400 0.027 0.000 0.758 126 E CB 3.044 32.731 29.700 -0.021 0.000 1.170 126 E HN 0.347 nan 8.360 nan 0.000 0.415 127 F N 3.721 123.632 119.950 -0.065 0.000 2.404 127 F HA 0.413 4.936 4.527 -0.007 0.000 0.354 127 F C -1.366 174.392 175.800 -0.070 0.000 1.122 127 F CA -0.648 57.310 58.000 -0.070 0.000 1.080 127 F CB 0.444 39.465 39.000 0.036 0.000 1.131 127 F HN 0.306 nan 8.300 nan 0.000 0.471 128 L N 7.517 128.286 121.223 -0.757 0.000 2.341 128 L HA 0.567 4.903 4.340 -0.007 0.000 0.278 128 L C -0.837 175.664 176.870 -0.616 0.000 1.005 128 L CA -0.554 53.946 54.840 -0.566 0.000 0.818 128 L CB 1.701 43.346 42.059 -0.691 0.000 1.259 128 L HN 0.625 nan 8.230 nan 0.000 0.418 129 I N 1.095 121.501 120.570 -0.273 0.000 3.002 129 I HA 0.379 4.545 4.170 -0.007 0.000 0.310 129 I C -0.672 175.367 176.117 -0.132 0.000 1.087 129 I CA -0.487 60.667 61.300 -0.243 0.000 1.017 129 I CB 2.021 39.852 38.000 -0.282 0.000 1.226 129 I HN 0.515 nan 8.210 nan 0.000 0.443 130 D N 3.859 124.180 120.400 -0.132 0.000 2.493 130 D HA -0.052 4.584 4.640 -0.007 0.000 0.240 130 D C 0.651 176.859 176.300 -0.153 0.000 1.142 130 D CA 0.366 54.321 54.000 -0.075 0.000 0.872 130 D CB 1.073 41.898 40.800 0.041 0.000 1.173 130 D HN 0.544 nan 8.370 nan 0.000 0.467 131 E N 2.851 123.053 120.200 0.004 0.000 2.204 131 E HA -0.164 4.182 4.350 -0.007 0.000 0.195 131 E C 0.650 177.252 176.600 0.005 0.000 0.990 131 E CA 1.024 57.484 56.400 0.101 0.000 0.821 131 E CB 0.112 29.880 29.700 0.113 0.000 0.750 131 E HN 0.269 nan 8.360 nan 0.000 0.477 135 E N 1.309 121.572 120.200 0.105 0.000 2.072 135 E HA -0.165 4.181 4.350 -0.007 0.000 0.191 135 E C 1.378 178.008 176.600 0.050 0.000 0.985 135 E CA 1.740 58.184 56.400 0.073 0.000 0.801 135 E CB -0.129 29.606 29.700 0.059 0.000 0.750 135 E HN 0.496 nan 8.360 nan 0.000 0.452 136 E N 0.747 120.965 120.200 0.030 0.000 2.204 136 E HA -0.150 4.195 4.350 -0.007 0.000 0.194 136 E C 1.906 178.527 176.600 0.035 0.000 0.989 136 E CA 0.564 56.990 56.400 0.042 0.000 0.824 136 E CB 0.051 29.796 29.700 0.075 0.000 0.756 136 E HN 0.283 nan 8.360 nan 0.000 0.477 137 E N 0.667 120.882 120.200 0.024 0.000 2.106 137 E HA -0.136 4.210 4.350 -0.007 0.000 0.192 137 E C 2.073 178.703 176.600 0.050 0.000 0.984 137 E CA 0.540 56.962 56.400 0.037 0.000 0.806 137 E CB 0.005 29.736 29.700 0.052 0.000 0.750 137 E HN 0.269 nan 8.360 nan 0.000 0.458 138 I N 1.040 121.645 120.570 0.059 0.000 2.676 138 I HA -0.126 4.040 4.170 -0.007 0.000 0.259 138 I C 0.906 177.046 176.117 0.038 0.000 1.194 138 I CA 0.292 61.623 61.300 0.051 0.000 1.473 138 I CB 0.283 38.316 38.000 0.055 0.000 1.096 138 I HN -0.023 nan 8.210 nan 0.000 0.443 139 L N 0.000 121.245 121.223 0.037 0.000 2.949 139 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 139 L CA 0.000 54.858 54.840 0.031 0.000 0.813 139 L CB 0.000 42.078 42.059 0.031 0.000 0.961 139 L HN 0.000 nan 8.230 nan 0.000 0.502