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 1gx7_1_D DATA FIRST_RESID 36 DATA SEQUENCE VKQIKDYMLD RINGVYGADA KFPVRASQDN TQVKALYKSY LEKPLGHKSH DATA SEQUENCE DLLHTHWFDK SKGVKELTTA GKLPNPRASE FEGPYPYE 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 36 V HA 0.000 nan 4.120 nan 0.000 0.244 36 V C 0.000 176.098 176.094 0.006 0.000 1.182 36 V CA 0.000 62.342 62.300 0.070 0.000 1.235 36 V CB 0.000 31.918 31.823 0.158 0.000 1.184 37 K N 0.104 120.461 120.400 -0.072 0.000 2.760 37 K HA 0.363 nan 4.320 nan 0.000 0.285 37 K C -1.645 174.915 176.600 -0.068 0.000 1.016 37 K CA -0.668 55.438 56.287 -0.302 0.000 1.087 37 K CB 0.660 32.603 32.500 -0.928 0.000 1.427 37 K HN 0.241 8.567 8.250 0.127 0.000 0.524 38 Q N -2.013 117.741 119.800 -0.077 0.000 2.553 38 Q HA 0.178 nan 4.340 nan 0.000 0.293 38 Q C 0.835 176.953 176.000 0.196 0.000 1.038 38 Q CA -1.205 54.688 55.803 0.150 0.000 0.777 38 Q CB 2.286 31.077 28.738 0.088 0.000 1.487 38 Q HN -0.241 7.881 8.270 -0.247 0.000 0.426 39 I N 3.833 124.556 120.570 0.256 0.000 2.345 39 I HA -0.584 nan 4.170 nan 0.000 0.228 39 I C 1.442 177.694 176.117 0.224 0.000 0.960 39 I CA 4.095 65.542 61.300 0.245 0.000 1.262 39 I CB -0.108 37.975 38.000 0.139 0.000 0.969 39 I HN 0.453 8.789 8.210 0.209 0.000 0.385 40 K N -2.472 118.017 120.400 0.148 0.000 2.288 40 K HA -0.360 nan 4.320 nan 0.000 0.201 40 K C 1.786 178.422 176.600 0.061 0.000 1.048 40 K CA 2.902 59.260 56.287 0.118 0.000 0.956 40 K CB -0.506 32.064 32.500 0.115 0.000 0.746 40 K HN -0.097 8.239 8.250 0.144 0.000 0.461 41 D N -0.320 120.084 120.400 0.007 0.000 2.149 41 D HA -0.186 nan 4.640 nan 0.000 0.201 41 D C 2.058 178.312 176.300 -0.077 0.000 0.972 41 D CA 2.864 56.814 54.000 -0.085 0.000 0.835 41 D CB -0.170 40.518 40.800 -0.187 0.000 0.966 41 D HN -0.200 8.138 8.370 0.018 0.043 0.476 42 Y N -0.877 119.431 120.300 0.013 0.000 2.200 42 Y HA -0.381 nan 4.550 nan 0.000 0.290 42 Y C 2.461 178.366 175.900 0.008 0.000 1.137 42 Y CA 3.521 61.626 58.100 0.008 0.000 1.163 42 Y CB -0.216 38.247 38.460 0.006 0.000 0.988 42 Y HN -0.689 7.559 8.280 0.099 0.092 0.518 43 M N -0.655 119.055 119.600 0.183 0.000 2.065 43 M HA -0.523 nan 4.480 nan 0.000 0.259 43 M C 2.037 178.382 176.300 0.075 0.000 1.069 43 M CA 4.627 59.993 55.300 0.110 0.000 1.110 43 M CB -0.066 32.598 32.600 0.107 0.000 1.328 43 M HN -0.362 7.990 8.290 0.213 0.066 0.405 44 L N -1.246 120.011 121.223 0.056 0.000 2.093 44 L HA -0.465 nan 4.340 nan 0.000 0.208 44 L C 2.198 179.091 176.870 0.039 0.000 1.085 44 L CA 3.113 57.976 54.840 0.038 0.000 0.755 44 L CB -0.741 41.322 42.059 0.007 0.000 0.904 44 L HN 0.657 8.802 8.230 0.054 0.117 0.435 45 D N -0.739 119.680 120.400 0.032 0.000 2.183 45 D HA -0.165 nan 4.640 nan 0.000 0.203 45 D C 2.801 179.124 176.300 0.038 0.000 0.969 45 D CA 3.580 57.597 54.000 0.028 0.000 0.842 45 D CB -0.525 40.282 40.800 0.013 0.000 0.957 45 D HN 0.203 8.484 8.370 0.029 0.106 0.484 46 R N 0.448 120.977 120.500 0.048 0.000 2.066 46 R HA -0.264 nan 4.340 nan 0.000 0.232 46 R C 2.535 178.827 176.300 -0.014 0.000 1.131 46 R CA 3.520 59.635 56.100 0.024 0.000 0.955 46 R CB -0.003 30.316 30.300 0.030 0.000 0.851 46 R HN -0.091 8.137 8.270 0.068 0.083 0.432 47 I N -0.316 120.252 120.570 -0.003 0.000 2.163 47 I HA -0.613 nan 4.170 nan 0.000 0.243 47 I C 1.425 177.553 176.117 0.019 0.000 1.085 47 I CA 4.149 65.431 61.300 -0.029 0.000 1.347 47 I CB -0.323 37.726 38.000 0.081 0.000 1.044 47 I HN 0.261 8.487 8.210 0.027 0.000 0.408 48 N N -0.499 118.250 118.700 0.082 0.000 2.061 48 N HA -0.345 nan 4.740 nan 0.000 0.193 48 N C 2.177 177.719 175.510 0.053 0.000 1.030 48 N CA 3.566 56.673 53.050 0.095 0.000 0.856 48 N CB -0.433 38.087 38.487 0.055 0.000 1.023 48 N HN 0.477 8.781 8.380 0.067 0.117 0.424 49 G N -0.819 107.989 108.800 0.014 0.000 2.440 49 G HA2 -0.353 nan 3.960 nan 0.000 0.218 49 G HA3 -0.353 nan 3.960 nan 0.000 0.218 49 G C 1.515 176.402 174.900 -0.021 0.000 1.154 49 G CA 2.142 47.242 45.100 -0.001 0.000 0.767 49 G HN 0.205 8.324 8.290 0.015 0.181 0.552 50 V N 3.290 123.155 119.914 -0.083 0.000 2.237 50 V HA -0.396 nan 4.120 nan 0.000 0.245 50 V C 2.073 178.104 176.094 -0.105 0.000 1.046 50 V CA 4.187 66.393 62.300 -0.155 0.000 1.007 50 V CB -0.659 30.943 31.823 -0.368 0.000 0.638 50 V HN 0.017 8.150 8.190 -0.095 0.000 0.445 51 Y N -1.353 118.963 120.300 0.026 0.000 2.314 51 Y HA -0.262 nan 4.550 nan 0.000 0.293 51 Y C 2.445 178.339 175.900 -0.009 0.000 1.129 51 Y CA 2.197 60.308 58.100 0.018 0.000 1.201 51 Y CB -0.848 37.619 38.460 0.012 0.000 0.999 51 Y HN 0.322 8.514 8.280 -0.147 0.000 0.541 52 G N -1.645 107.227 108.800 0.118 0.000 2.421 52 G HA2 -0.400 nan 3.960 nan 0.000 0.216 52 G HA3 -0.400 nan 3.960 nan 0.000 0.216 52 G C 0.830 175.702 174.900 -0.046 0.000 1.171 52 G CA 1.662 46.781 45.100 0.031 0.000 0.775 52 G HN 0.515 8.763 8.290 0.116 0.112 0.543 53 A N 0.466 123.243 122.820 -0.073 0.000 2.016 53 A HA -0.092 nan 4.320 nan 0.000 0.217 53 A C 2.043 179.391 177.584 -0.393 0.000 1.162 53 A CA 2.144 54.045 52.037 -0.226 0.000 0.662 53 A CB -0.206 18.715 19.000 -0.132 0.000 0.812 53 A HN -0.204 7.930 8.150 -0.026 0.000 0.450 54 D N -0.059 120.304 120.400 -0.061 0.000 2.219 54 D HA -0.247 nan 4.640 nan 0.000 0.205 54 D C 1.848 178.170 176.300 0.037 0.000 0.970 54 D CA 2.927 57.010 54.000 0.138 0.000 0.851 54 D CB 0.059 40.996 40.800 0.228 0.000 0.943 54 D HN 0.208 8.505 8.370 0.023 0.086 0.488 55 A N -2.112 120.689 122.820 -0.031 0.000 2.168 55 A HA -0.075 nan 4.320 nan 0.000 0.215 55 A C 0.964 178.488 177.584 -0.100 0.000 1.152 55 A CA 2.069 54.088 52.037 -0.030 0.000 0.716 55 A CB -0.396 18.593 19.000 -0.019 0.000 0.794 55 A HN -0.423 7.593 8.150 -0.024 0.120 0.465 56 K N -2.999 117.240 120.400 -0.269 0.000 2.374 56 K HA -0.031 nan 4.320 nan 0.000 0.196 56 K C -0.578 175.839 176.600 -0.304 0.000 1.023 56 K CA -0.281 55.818 56.287 -0.313 0.000 1.103 56 K CB 0.339 32.582 32.500 -0.427 0.000 0.848 56 K HN -0.495 7.316 8.250 -0.402 0.198 0.528 57 F N 1.155 121.115 119.950 0.017 0.000 2.293 57 F HA 0.288 nan 4.527 nan 0.000 0.370 57 F C -1.101 174.707 175.800 0.014 0.000 1.090 57 F CA -4.044 53.965 58.000 0.014 0.000 1.133 57 F CB -0.113 38.896 39.000 0.015 0.000 1.360 57 F HN -0.437 7.624 8.300 -0.090 0.185 0.489 58 P HA 0.066 nan 4.420 nan 0.000 0.240 58 P C -0.575 176.773 177.300 0.079 0.000 1.190 58 P CA 0.642 63.796 63.100 0.091 0.000 0.781 58 P CB 0.313 32.050 31.700 0.061 0.000 0.931 59 V N 2.960 122.928 119.914 0.091 0.000 2.008 59 V HA 0.020 nan 4.120 nan 0.000 0.262 59 V C 0.441 176.572 176.094 0.061 0.000 1.580 59 V CA 0.107 62.442 62.300 0.058 0.000 1.515 59 V CB -2.401 29.447 31.823 0.042 0.000 1.474 59 V HN -0.043 8.155 8.190 0.129 0.070 0.504 60 R N 2.760 123.297 120.500 0.061 0.000 2.090 60 R HA -0.154 nan 4.340 nan 0.000 0.228 60 R C 0.410 176.737 176.300 0.044 0.000 1.110 60 R CA 0.246 56.385 56.100 0.065 0.000 0.973 60 R CB -0.143 30.189 30.300 0.055 0.000 0.869 60 R HN 0.017 8.237 8.270 0.057 0.084 0.440 61 A N -0.775 122.062 122.820 0.028 0.000 2.484 61 A HA 0.069 nan 4.320 nan 0.000 0.268 61 A C 0.837 178.425 177.584 0.006 0.000 1.114 61 A CA 0.082 52.127 52.037 0.013 0.000 0.780 61 A CB 0.003 19.007 19.000 0.007 0.000 1.061 61 A HN -0.056 8.079 8.150 0.028 0.031 0.505 62 S N 3.920 119.620 115.700 0.001 0.000 2.562 62 S HA -0.163 nan 4.470 nan 0.000 0.221 62 S C 0.689 175.274 174.600 -0.025 0.000 0.975 62 S CA 1.658 59.856 58.200 -0.004 0.000 0.918 62 S CB 0.131 63.333 63.200 0.003 0.000 0.772 62 S HN 0.568 8.881 8.310 0.004 0.000 0.531 63 Q N -1.553 118.225 119.800 -0.036 0.000 2.352 63 Q HA 0.127 nan 4.340 nan 0.000 0.212 63 Q C -0.271 175.700 176.000 -0.048 0.000 0.888 63 Q CA 0.673 56.436 55.803 -0.066 0.000 0.934 63 Q CB 0.028 28.712 28.738 -0.090 0.000 1.093 63 Q HN -0.117 8.076 8.270 -0.027 0.061 0.523 64 D N 1.281 121.667 120.400 -0.024 0.000 2.615 64 D HA 0.148 nan 4.640 nan 0.000 0.236 64 D C -1.494 174.803 176.300 -0.005 0.000 1.233 64 D CA -0.050 53.943 54.000 -0.013 0.000 0.829 64 D CB 0.039 40.835 40.800 -0.007 0.000 1.024 64 D HN -0.475 7.709 8.370 -0.018 0.176 0.490 65 N N -0.369 118.327 118.700 -0.008 0.000 2.452 65 N HA -0.043 nan 4.740 nan 0.000 0.266 65 N C 1.112 176.623 175.510 0.001 0.000 1.175 65 N CA 0.667 53.714 53.050 -0.005 0.000 0.945 65 N CB 1.134 39.615 38.487 -0.009 0.000 1.063 65 N HN -0.383 7.884 8.380 -0.015 0.104 0.472 66 T N 6.970 121.526 114.554 0.003 0.000 2.867 66 T HA -0.207 nan 4.350 nan 0.000 0.268 66 T C 1.997 176.704 174.700 0.011 0.000 1.057 66 T CA 3.645 65.750 62.100 0.008 0.000 1.136 66 T CB -0.354 68.517 68.868 0.006 0.000 0.874 66 T HN 0.641 8.881 8.240 0.001 0.000 0.466 67 Q N 1.577 121.379 119.800 0.004 0.000 2.046 67 Q HA -0.232 nan 4.340 nan 0.000 0.200 67 Q C 2.226 178.237 176.000 0.018 0.000 0.975 67 Q CA 3.337 59.140 55.803 0.000 0.000 0.836 67 Q CB -0.300 28.429 28.738 -0.014 0.000 0.896 67 Q HN -0.173 8.277 8.270 -0.001 -0.181 0.428 68 V N 0.631 120.561 119.914 0.027 0.000 2.515 68 V HA -0.406 nan 4.120 nan 0.000 0.250 68 V C 1.873 178.030 176.094 0.104 0.000 1.058 68 V CA 4.495 66.832 62.300 0.063 0.000 1.064 68 V CB -1.057 30.792 31.823 0.043 0.000 0.675 68 V HN 0.578 9.209 8.190 0.013 -0.434 0.461 69 K N -0.552 119.886 120.400 0.064 0.000 2.057 69 K HA -0.372 nan 4.320 nan 0.000 0.207 69 K C 1.966 178.632 176.600 0.110 0.000 1.049 69 K CA 3.905 60.239 56.287 0.077 0.000 0.931 69 K CB -0.349 32.173 32.500 0.036 0.000 0.714 69 K HN 0.228 8.499 8.250 0.035 0.000 0.440 70 A N -0.380 122.484 122.820 0.075 0.000 1.902 70 A HA -0.162 nan 4.320 nan 0.000 0.217 70 A C 2.179 179.817 177.584 0.089 0.000 1.181 70 A CA 2.884 54.962 52.037 0.067 0.000 0.623 70 A CB -0.742 18.277 19.000 0.032 0.000 0.818 70 A HN -0.398 7.783 8.150 0.052 0.000 0.443 71 L N -0.978 120.296 121.223 0.086 0.000 2.012 71 L HA -0.381 nan 4.340 nan 0.000 0.210 71 L C 1.181 178.164 176.870 0.188 0.000 1.073 71 L CA 3.327 58.224 54.840 0.096 0.000 0.748 71 L CB -0.329 41.769 42.059 0.065 0.000 0.891 71 L HN 0.287 8.445 8.230 0.066 0.111 0.431 72 Y N -1.452 118.900 120.300 0.087 0.000 2.220 72 Y HA -0.499 nan 4.550 nan 0.000 0.291 72 Y C 1.692 177.649 175.900 0.096 0.000 1.129 72 Y CA 4.555 62.710 58.100 0.092 0.000 1.161 72 Y CB 0.292 38.785 38.460 0.056 0.000 0.997 72 Y HN 0.424 8.696 8.280 0.296 0.186 0.522 73 K N -0.989 119.556 120.400 0.242 0.000 2.021 73 K HA -0.219 nan 4.320 nan 0.000 0.205 73 K C 1.576 178.245 176.600 0.115 0.000 1.047 73 K CA 2.815 59.200 56.287 0.163 0.000 0.943 73 K CB 0.343 32.921 32.500 0.130 0.000 0.725 73 K HN 0.207 8.603 8.250 0.243 0.000 0.439 74 S N -2.264 113.514 115.700 0.128 0.000 2.561 74 S HA 0.106 nan 4.470 nan 0.000 0.245 74 S C -1.236 173.487 174.600 0.205 0.000 1.001 74 S CA 0.208 58.481 58.200 0.122 0.000 1.002 74 S CB 0.342 63.598 63.200 0.092 0.000 0.805 74 S HN -0.117 8.168 8.310 0.130 0.103 0.458 75 Y N 0.362 120.675 120.300 0.023 0.000 3.215 75 Y HA -0.049 nan 4.550 nan 0.000 0.206 75 Y C -1.424 174.490 175.900 0.024 0.000 1.054 75 Y CA 1.667 59.779 58.100 0.019 0.000 1.550 75 Y CB 1.158 39.617 38.460 -0.002 0.000 1.434 75 Y HN -0.667 7.627 8.280 0.180 0.094 0.391 76 L N -2.346 118.917 121.223 0.067 0.000 2.072 76 L HA -0.308 nan 4.340 nan 0.000 0.205 76 L C 1.120 177.994 176.870 0.007 0.000 1.079 76 L CA 2.898 57.665 54.840 -0.122 0.000 0.752 76 L CB 0.775 42.611 42.059 -0.371 0.000 0.906 76 L HN 0.252 8.588 8.230 0.176 0.000 0.436 77 E N -5.574 114.605 120.200 -0.035 0.000 4.795 77 E HA -0.400 nan 4.350 nan 0.000 0.162 77 E C -0.414 176.167 176.600 -0.033 0.000 1.142 77 E CA 2.505 58.895 56.400 -0.017 0.000 2.419 77 E CB -1.167 28.484 29.700 -0.082 0.000 1.740 77 E HN 0.495 8.695 8.360 -0.074 0.116 0.493 78 K N 0.223 120.605 120.400 -0.030 0.000 2.159 78 K HA 0.463 nan 4.320 nan 0.000 0.266 78 K C -2.491 174.119 176.600 0.017 0.000 0.975 78 K CA -3.030 53.266 56.287 0.015 0.000 0.865 78 K CB 0.887 33.410 32.500 0.039 0.000 1.087 78 K HN -0.409 7.742 8.250 0.016 0.109 0.446 79 P HA -0.018 nan 4.420 nan 0.000 0.266 79 P C 0.488 177.920 177.300 0.220 0.000 1.215 79 P CA 0.740 64.054 63.100 0.356 0.000 0.763 79 P CB -0.015 31.871 31.700 0.309 0.000 0.806 80 L N 2.896 124.263 121.223 0.240 0.000 3.888 80 L HA -0.435 nan 4.340 nan 0.000 0.362 80 L C 0.073 177.074 176.870 0.219 0.000 0.963 80 L CA 2.826 57.800 54.840 0.223 0.000 2.926 80 L CB -1.464 40.735 42.059 0.234 0.000 0.851 80 L HN 0.528 8.975 8.230 0.362 0.000 0.728 81 G N -6.475 102.445 108.800 0.200 0.000 2.588 81 G HA2 0.058 nan 3.960 nan 0.000 0.281 81 G HA3 0.058 nan 3.960 nan 0.000 0.281 81 G C -2.013 173.014 174.900 0.211 0.000 1.236 81 G CA -1.386 43.867 45.100 0.255 0.000 0.969 81 G HN -0.392 7.886 8.290 0.167 0.112 0.504 82 H N -1.878 117.220 119.070 0.046 0.000 1.452 82 H HA -0.500 nan 4.556 nan 0.000 0.090 82 H C 1.733 177.039 175.328 -0.037 0.000 0.629 82 H CA 1.943 57.971 56.048 -0.034 0.000 1.901 82 H CB -0.338 29.380 29.762 -0.074 0.000 2.257 82 H HN -0.065 8.328 8.280 0.188 0.000 0.961 83 K N -0.052 120.047 120.400 -0.501 0.000 2.155 83 K HA -0.213 nan 4.320 nan 0.000 0.203 83 K C 1.864 178.361 176.600 -0.173 0.000 1.052 83 K CA 3.043 59.060 56.287 -0.449 0.000 0.948 83 K CB 0.163 32.289 32.500 -0.625 0.000 0.728 83 K HN -0.036 7.767 8.250 -0.745 0.000 0.448 84 S N -0.071 115.561 115.700 -0.113 0.000 2.387 84 S HA -0.380 nan 4.470 nan 0.000 0.230 84 S C 1.759 176.418 174.600 0.099 0.000 1.035 84 S CA 3.407 61.577 58.200 -0.050 0.000 1.014 84 S CB -0.353 62.780 63.200 -0.111 0.000 0.836 84 S HN 0.136 8.362 8.310 -0.140 0.000 0.466 85 H N -0.016 119.107 119.070 0.088 0.000 2.548 85 H HA 0.126 nan 4.556 nan 0.000 0.265 85 H C -0.167 175.212 175.328 0.086 0.000 0.969 85 H CA 1.535 57.714 56.048 0.219 0.000 1.155 85 H CB 0.112 29.923 29.762 0.081 0.000 1.394 85 H HN -0.344 7.918 8.280 0.203 0.140 0.570 86 D N -0.726 119.763 120.400 0.149 0.000 2.320 86 D HA -0.022 nan 4.640 nan 0.000 0.228 86 D C 2.393 178.708 176.300 0.024 0.000 0.978 86 D CA 2.678 56.706 54.000 0.046 0.000 0.905 86 D CB 1.227 42.000 40.800 -0.045 0.000 1.051 86 D HN -0.377 7.843 8.370 0.083 0.200 0.471 87 L N -1.246 119.976 121.223 -0.002 0.000 2.270 87 L HA -0.124 nan 4.340 nan 0.000 0.210 87 L C 1.505 178.356 176.870 -0.032 0.000 1.104 87 L CA 2.645 57.477 54.840 -0.015 0.000 0.804 87 L CB 0.772 42.830 42.059 -0.003 0.000 0.937 87 L HN 0.130 8.349 8.230 -0.018 0.000 0.450 88 L N -5.721 115.462 121.223 -0.066 0.000 3.069 88 L HA 0.159 nan 4.340 nan 0.000 0.271 88 L C -0.712 175.966 176.870 -0.320 0.000 1.201 88 L CA -0.381 54.364 54.840 -0.158 0.000 1.015 88 L CB 0.803 42.761 42.059 -0.168 0.000 1.371 88 L HN -0.132 7.944 8.230 -0.040 0.131 0.574 89 H N -1.249 117.769 119.070 -0.086 0.000 2.927 89 H HA 0.368 nan 4.556 nan 0.000 0.316 89 H C -1.600 173.626 175.328 -0.169 0.000 1.403 89 H CA -0.343 55.617 56.048 -0.147 0.000 1.288 89 H CB 3.516 33.166 29.762 -0.187 0.000 1.944 89 H HN -0.749 7.454 8.280 -0.005 0.075 0.629 90 T N -1.547 112.962 114.554 -0.075 0.000 2.649 90 T HA 0.239 nan 4.350 nan 0.000 0.305 90 T C -1.995 172.597 174.700 -0.181 0.000 1.409 90 T CA -0.232 61.713 62.100 -0.258 0.000 1.021 90 T CB 1.485 70.082 68.868 -0.452 0.000 1.726 90 T HN 0.293 8.515 8.240 -0.031 0.000 0.475 91 H N -1.859 116.858 119.070 -0.588 0.000 2.949 91 H HA 0.364 nan 4.556 nan 0.000 0.356 91 H C -1.759 173.093 175.328 -0.794 0.000 1.212 91 H CA -0.613 55.084 56.048 -0.585 0.000 1.136 91 H CB 1.522 31.091 29.762 -0.322 0.000 1.869 91 H HN 0.336 8.308 8.280 -0.514 0.000 0.556 92 W N -0.623 120.506 121.300 -0.285 0.000 2.804 92 W HA 0.254 nan 4.660 nan 0.000 0.352 92 W C -0.780 175.437 176.519 -0.504 0.000 1.153 92 W CA -0.348 56.743 57.345 -0.424 0.000 1.119 92 W CB 1.686 31.046 29.460 -0.167 0.000 1.448 92 W HN 0.151 8.228 8.180 -0.172 0.000 0.600 93 F N -0.506 119.648 119.950 0.339 0.000 2.618 93 F HA 0.165 nan 4.527 nan 0.000 0.332 93 F C -0.965 174.922 175.800 0.144 0.000 1.061 93 F CA -1.459 56.656 58.000 0.192 0.000 0.974 93 F CB 1.509 40.599 39.000 0.151 0.000 1.310 93 F HN -0.204 8.245 8.300 0.248 0.000 0.491 94 D N 2.278 122.853 120.400 0.292 0.000 2.344 94 D HA 0.153 nan 4.640 nan 0.000 0.239 94 D C -0.798 175.594 176.300 0.154 0.000 1.064 94 D CA -0.103 54.000 54.000 0.172 0.000 0.829 94 D CB 1.065 41.936 40.800 0.119 0.000 1.129 94 D HN 0.313 8.873 8.370 0.317 0.000 0.506 95 K N 2.424 122.896 120.400 0.120 0.000 2.373 95 K HA 0.280 nan 4.320 nan 0.000 0.202 95 K C 0.648 177.279 176.600 0.052 0.000 1.025 95 K CA -0.119 56.217 56.287 0.081 0.000 1.115 95 K CB 0.261 32.808 32.500 0.079 0.000 0.858 95 K HN 0.416 8.730 8.250 0.108 0.000 0.525 96 S N 2.015 117.746 115.700 0.051 0.000 2.507 96 S HA -0.165 nan 4.470 nan 0.000 0.235 96 S C 1.667 176.283 174.600 0.027 0.000 0.988 96 S CA 2.143 60.364 58.200 0.035 0.000 0.944 96 S CB -0.363 62.858 63.200 0.036 0.000 0.762 96 S HN 0.142 8.411 8.310 0.064 0.079 0.526 97 K N 3.001 123.419 120.400 0.029 0.000 2.209 97 K HA -0.171 nan 4.320 nan 0.000 0.204 97 K C 1.577 178.187 176.600 0.017 0.000 1.048 97 K CA 2.061 58.361 56.287 0.022 0.000 0.940 97 K CB -0.306 32.207 32.500 0.022 0.000 0.729 97 K HN -0.047 8.152 8.250 0.036 0.073 0.451 98 G N -2.300 106.511 108.800 0.018 0.000 2.446 98 G HA2 -0.243 nan 3.960 nan 0.000 0.217 98 G HA3 -0.243 nan 3.960 nan 0.000 0.217 98 G C -0.173 174.735 174.900 0.014 0.000 1.168 98 G CA 2.209 47.318 45.100 0.015 0.000 0.771 98 G HN 0.266 8.427 8.290 0.023 0.142 0.551 99 V N -0.797 119.125 119.914 0.015 0.000 3.514 99 V HA 0.117 nan 4.120 nan 0.000 0.301 99 V C 0.299 176.400 176.094 0.011 0.000 1.346 99 V CA -0.082 62.225 62.300 0.013 0.000 1.156 99 V CB -0.944 30.887 31.823 0.013 0.000 1.029 99 V HN -0.487 7.616 8.190 0.017 0.098 0.428 100 K N 0.380 120.788 120.400 0.012 0.000 2.063 100 K HA -0.074 nan 4.320 nan 0.000 0.204 100 K C 2.168 178.774 176.600 0.009 0.000 1.039 100 K CA 3.325 59.619 56.287 0.010 0.000 0.957 100 K CB 0.643 33.150 32.500 0.012 0.000 0.764 100 K HN -0.414 7.616 8.250 0.013 0.228 0.447 101 E N -1.069 119.137 120.200 0.009 0.000 2.102 101 E HA -0.174 nan 4.350 nan 0.000 0.190 101 E C 1.610 178.215 176.600 0.007 0.000 0.971 101 E CA 2.388 58.793 56.400 0.008 0.000 0.821 101 E CB 0.843 30.548 29.700 0.007 0.000 0.777 101 E HN -0.188 8.178 8.360 0.010 0.000 0.460 102 L N -3.832 117.396 121.223 0.008 0.000 2.614 102 L HA 0.244 nan 4.340 nan 0.000 0.185 102 L C 1.944 178.820 176.870 0.009 0.000 1.098 102 L CA 1.173 56.018 54.840 0.008 0.000 0.852 102 L CB 1.757 43.821 42.059 0.008 0.000 1.213 102 L HN 0.196 8.317 8.230 0.009 0.115 0.491 103 T N 1.129 115.689 114.554 0.010 0.000 2.962 103 T HA -0.157 nan 4.350 nan 0.000 0.270 103 T C 1.674 176.380 174.700 0.010 0.000 1.088 103 T CA 4.369 66.477 62.100 0.012 0.000 1.127 103 T CB -0.590 68.286 68.868 0.014 0.000 0.883 103 T HN -0.201 8.046 8.240 0.011 0.000 0.493 104 T N 2.769 117.328 114.554 0.008 0.000 2.760 104 T HA -0.322 nan 4.350 nan 0.000 0.269 104 T C 1.490 176.192 174.700 0.004 0.000 1.047 104 T CA 3.136 65.239 62.100 0.006 0.000 1.139 104 T CB -0.902 67.970 68.868 0.006 0.000 0.855 104 T HN 0.295 8.511 8.240 0.008 0.029 0.471 105 A N 1.329 124.152 122.820 0.005 0.000 2.916 105 A HA 0.077 nan 4.320 nan 0.000 0.254 105 A C -0.174 177.413 177.584 0.004 0.000 1.544 105 A CA -0.878 51.161 52.037 0.004 0.000 1.224 105 A CB -2.038 16.964 19.000 0.004 0.000 1.012 105 A HN -0.058 7.943 8.150 0.006 0.153 0.636 106 G N -0.297 108.505 108.800 0.003 0.000 2.147 106 G HA2 -0.381 nan 3.960 nan 0.000 0.244 106 G HA3 -0.381 nan 3.960 nan 0.000 0.244 106 G C -0.214 174.691 174.900 0.008 0.000 1.005 106 G CA 0.578 45.679 45.100 0.002 0.000 0.713 106 G HN -0.036 8.135 8.290 0.003 0.121 0.515 107 K N -2.099 118.309 120.400 0.014 0.000 2.214 107 K HA 0.100 nan 4.320 nan 0.000 0.201 107 K C -0.419 176.198 176.600 0.029 0.000 1.049 107 K CA 0.570 56.870 56.287 0.022 0.000 0.978 107 K CB 1.544 34.056 32.500 0.019 0.000 0.842 107 K HN 0.021 8.250 8.250 0.011 0.028 0.474 108 L N -0.979 120.258 121.223 0.024 0.000 2.580 108 L HA 0.272 nan 4.340 nan 0.000 0.266 108 L C -2.997 173.883 176.870 0.016 0.000 0.955 108 L CA -2.486 52.370 54.840 0.027 0.000 0.886 108 L CB 2.567 44.645 42.059 0.031 0.000 1.263 108 L HN -0.545 7.695 8.230 0.018 0.000 0.406 109 P HA 0.127 nan 4.420 nan 0.000 0.282 109 P C -1.843 175.461 177.300 0.006 0.000 1.274 109 P CA -0.391 62.716 63.100 0.011 0.000 0.770 109 P CB 0.496 32.197 31.700 0.002 0.000 0.867 110 N N 5.092 123.801 118.700 0.015 0.000 2.497 110 N HA 0.058 nan 4.740 nan 0.000 0.271 110 N C -0.414 175.070 175.510 -0.043 0.000 1.142 110 N CA -2.618 50.436 53.050 0.006 0.000 0.965 110 N CB 0.502 39.020 38.487 0.052 0.000 1.077 110 N HN 0.181 8.580 8.380 0.033 0.000 0.462 111 P HA -0.088 nan 4.420 nan 0.000 0.230 111 P C 0.228 177.438 177.300 -0.150 0.000 1.158 111 P CA 1.413 64.465 63.100 -0.081 0.000 0.769 111 P CB 0.167 31.834 31.700 -0.056 0.000 0.807 112 R N -2.613 117.758 120.500 -0.215 0.000 2.334 112 R HA 0.091 nan 4.340 nan 0.000 0.216 112 R C 1.177 176.956 176.300 -0.869 0.000 0.905 112 R CA -0.223 55.631 56.100 -0.411 0.000 1.064 112 R CB -0.426 29.698 30.300 -0.294 0.000 1.046 112 R HN -0.063 8.403 8.270 -0.145 -0.284 0.508 113 A N 0.301 122.796 122.820 -0.542 0.000 1.940 113 A HA -0.269 nan 4.320 nan 0.000 0.219 113 A C 1.379 178.741 177.584 -0.371 0.000 1.176 113 A CA 3.307 55.093 52.037 -0.419 0.000 0.631 113 A CB -0.950 17.997 19.000 -0.089 0.000 0.814 113 A HN -0.184 7.616 8.150 -0.288 0.177 0.446 114 S N -1.850 113.678 115.700 -0.286 0.000 2.441 114 S HA -0.329 nan 4.470 nan 0.000 0.242 114 S C 1.516 175.998 174.600 -0.196 0.000 1.018 114 S CA 2.812 60.898 58.200 -0.190 0.000 0.988 114 S CB -0.267 62.839 63.200 -0.156 0.000 0.778 114 S HN 0.119 8.286 8.310 -0.247 -0.005 0.498 115 E N -0.916 119.069 120.200 -0.359 0.000 2.476 115 E HA 0.032 nan 4.350 nan 0.000 0.196 115 E C 0.031 176.647 176.600 0.025 0.000 1.029 115 E CA 0.380 56.663 56.400 -0.194 0.000 0.896 115 E CB 0.537 30.112 29.700 -0.209 0.000 1.012 115 E HN -0.201 7.570 8.360 -0.674 0.184 0.475 116 F N -2.712 117.242 119.950 0.007 0.000 2.683 116 F HA 0.236 nan 4.527 nan 0.000 0.306 116 F C -1.010 174.796 175.800 0.011 0.000 1.102 116 F CA -2.437 55.573 58.000 0.017 0.000 1.244 116 F CB 0.283 39.302 39.000 0.032 0.000 1.029 116 F HN 0.005 8.047 8.300 -0.143 0.173 0.545 117 E N 1.969 122.243 120.200 0.124 0.000 1.865 117 E HA 0.005 nan 4.350 nan 0.000 0.269 117 E C -0.177 176.431 176.600 0.013 0.000 1.177 117 E CA -0.152 56.278 56.400 0.049 0.000 0.932 117 E CB -0.707 28.992 29.700 -0.001 0.000 1.066 117 E HN -0.265 8.050 8.360 0.081 0.094 0.405 118 G N 5.421 114.210 108.800 -0.020 0.000 2.663 118 G HA2 0.213 nan 3.960 nan 0.000 0.299 118 G HA3 0.213 nan 3.960 nan 0.000 0.299 118 G C -2.368 172.416 174.900 -0.193 0.000 1.372 118 G CA -0.342 44.696 45.100 -0.105 0.000 0.781 118 G HN -0.605 7.684 8.290 -0.001 0.000 0.491 119 P HA -0.016 nan 4.420 nan 0.000 0.213 119 P C -1.349 175.505 177.300 -0.743 0.000 1.170 119 P CA 1.625 64.477 63.100 -0.412 0.000 0.898 119 P CB 0.166 31.691 31.700 -0.292 0.000 0.787 120 Y N -5.220 114.759 120.300 -0.535 0.000 2.633 120 Y HA 0.203 nan 4.550 nan 0.000 0.339 120 Y C -2.200 173.318 175.900 -0.637 0.000 1.045 120 Y CA -3.564 54.307 58.100 -0.382 0.000 1.098 120 Y CB 0.270 38.601 38.460 -0.215 0.000 1.296 120 Y HN -0.729 6.896 8.280 -1.092 0.000 0.494 121 P HA -0.026 nan 4.420 nan 0.000 0.265 121 P C -2.240 175.029 177.300 -0.052 0.000 1.193 121 P CA 0.583 63.606 63.100 -0.128 0.000 0.765 121 P CB 0.674 32.379 31.700 0.008 0.000 0.823 122 Y N -1.207 119.143 120.300 0.083 0.000 2.731 122 Y HA 0.130 nan 4.550 nan 0.000 0.269 122 Y C -0.640 175.291 175.900 0.052 0.000 1.156 122 Y CA -0.051 58.092 58.100 0.072 0.000 1.191 122 Y CB 1.858 40.356 38.460 0.063 0.000 1.382 122 Y HN 0.106 8.460 8.280 0.123 0.000 0.477 123 E N 0.000 120.339 120.200 0.232 0.000 2.725 123 E HA 0.000 nan 4.350 nan 0.000 0.291 123 E CA 0.000 56.478 56.400 0.130 0.000 0.976 123 E CB 0.000 29.764 29.700 0.106 0.000 0.812 123 E HN 0.000 8.487 8.360 0.212 0.000 0.440