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 3hix_1_B DATA FIRST_RESID 35 DATA SEQUENCE AFTILDVRDR STYNDGHIXG AXAXPIEDLV DRASSSLEKS RDIYVYGAGD DATA SEQUENCE EQTSQAVNLL RSAGFEHVSE LKGGLAAWKA IGGPTELEHH HHHH 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 35 A HA 0.000 nan 4.320 nan 0.000 0.244 35 A C 0.000 177.718 177.584 0.224 0.000 1.274 35 A CA 0.000 52.102 52.037 0.108 0.000 0.836 35 A CB 0.000 19.078 19.000 0.130 0.000 0.831 36 F N -0.462 119.527 119.950 0.065 0.000 2.578 36 F HA 0.855 5.381 4.527 -0.001 0.000 0.311 36 F C -0.662 175.203 175.800 0.108 0.000 1.094 36 F CA -0.706 57.367 58.000 0.122 0.000 0.923 36 F CB 1.232 40.259 39.000 0.045 0.000 1.230 36 F HN -0.144 nan 8.300 nan 0.000 0.450 37 T N 5.016 119.786 114.554 0.360 0.000 2.824 37 T HA 0.610 4.960 4.350 -0.001 0.000 0.280 37 T C -0.217 174.684 174.700 0.334 0.000 0.995 37 T CA -0.469 61.753 62.100 0.204 0.000 1.009 37 T CB 1.301 70.256 68.868 0.146 0.000 0.955 37 T HN 0.554 nan 8.240 nan 0.000 0.452 38 I N 3.670 124.359 120.570 0.198 0.000 2.354 38 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 38 I C -0.469 175.736 176.117 0.146 0.000 0.989 38 I CA -0.847 60.590 61.300 0.229 0.000 1.188 38 I CB 1.273 39.359 38.000 0.143 0.000 1.342 38 I HN 0.339 nan 8.210 nan 0.000 0.457 39 L N 5.298 126.591 121.223 0.118 0.000 2.287 39 L HA 0.392 4.732 4.340 -0.001 0.000 0.287 39 L C -0.326 176.428 176.870 -0.193 0.000 1.022 39 L CA -0.559 54.265 54.840 -0.027 0.000 0.814 39 L CB 1.547 43.562 42.059 -0.075 0.000 1.217 39 L HN 0.532 nan 8.230 nan 0.000 0.420 40 D N 2.867 123.085 120.400 -0.304 0.000 2.380 40 D HA 0.119 4.758 4.640 -0.001 0.000 0.230 40 D C 0.469 176.521 176.300 -0.413 0.000 1.154 40 D CA -0.186 53.394 54.000 -0.701 0.000 0.859 40 D CB 2.063 42.678 40.800 -0.307 0.000 1.045 40 D HN 0.198 nan 8.370 nan 0.000 0.495 41 V N 4.779 124.447 119.914 -0.410 0.000 3.623 41 V HA 0.032 4.151 4.120 -0.001 0.000 0.271 41 V C 1.420 177.408 176.094 -0.175 0.000 1.248 41 V CA 0.531 62.689 62.300 -0.237 0.000 1.156 41 V CB -0.453 31.263 31.823 -0.179 0.000 0.870 41 V HN 0.394 nan 8.190 nan 0.000 0.453 42 R N 0.265 120.658 120.500 -0.179 0.000 2.652 42 R HA 0.180 4.520 4.340 -0.001 0.000 0.271 42 R C 0.096 176.359 176.300 -0.062 0.000 1.129 42 R CA -0.708 55.341 56.100 -0.084 0.000 1.200 42 R CB 0.179 30.458 30.300 -0.034 0.000 1.146 42 R HN 0.104 nan 8.270 nan 0.000 0.581 43 D N 0.472 120.854 120.400 -0.030 0.000 2.472 43 D HA -0.073 4.567 4.640 -0.001 0.000 0.237 43 D C 1.109 177.399 176.300 -0.016 0.000 1.141 43 D CA 0.289 54.272 54.000 -0.029 0.000 0.875 43 D CB 0.858 41.652 40.800 -0.010 0.000 1.192 43 D HN 0.281 nan 8.370 nan 0.000 0.450 44 R N 1.702 122.171 120.500 -0.053 0.000 2.127 44 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 44 R C 1.874 178.174 176.300 -0.001 0.000 1.134 44 R CA 1.613 57.681 56.100 -0.054 0.000 0.975 44 R CB -0.467 29.772 30.300 -0.102 0.000 0.865 44 R HN 0.324 nan 8.270 nan 0.000 0.447 45 S N -0.849 114.831 115.700 -0.032 0.000 2.359 45 S HA -0.130 4.340 4.470 -0.001 0.000 0.224 45 S C 1.827 176.405 174.600 -0.036 0.000 1.035 45 S CA 1.885 60.046 58.200 -0.065 0.000 1.018 45 S CB -0.456 62.731 63.200 -0.023 0.000 0.876 45 S HN 0.471 nan 8.310 nan 0.000 0.448 46 T N 0.814 115.383 114.554 0.026 0.000 2.857 46 T HA -0.059 4.291 4.350 -0.001 0.000 0.266 46 T C 1.557 176.317 174.700 0.099 0.000 1.048 46 T CA 1.142 63.275 62.100 0.056 0.000 1.139 46 T CB -0.443 68.460 68.868 0.058 0.000 0.874 46 T HN 0.507 nan 8.240 nan 0.000 0.455 47 Y N 2.453 122.746 120.300 -0.012 0.000 2.181 47 Y HA -0.156 4.394 4.550 -0.001 0.000 0.288 47 Y C 1.984 177.965 175.900 0.135 0.000 1.146 47 Y CA 1.351 59.477 58.100 0.044 0.000 1.164 47 Y CB -0.669 37.748 38.460 -0.071 0.000 0.982 47 Y HN 0.256 nan 8.280 nan 0.000 0.515 48 N N -0.247 118.543 118.700 0.150 0.000 2.309 48 N HA -0.164 4.576 4.740 -0.001 0.000 0.182 48 N C 0.728 176.229 175.510 -0.014 0.000 1.018 48 N CA 0.911 53.967 53.050 0.010 0.000 0.876 48 N CB -0.097 38.200 38.487 -0.318 0.000 0.972 48 N HN 0.356 nan 8.380 nan 0.000 0.434 49 D N -0.196 120.198 120.400 -0.010 0.000 2.363 49 D HA 0.103 4.743 4.640 -0.001 0.000 0.220 49 D C 0.569 176.889 176.300 0.032 0.000 0.994 49 D CA 0.570 54.618 54.000 0.080 0.000 0.890 49 D CB 0.245 41.092 40.800 0.079 0.000 0.906 49 D HN 0.303 nan 8.370 nan 0.000 0.530 50 G N 0.707 109.486 108.800 -0.034 0.000 2.380 50 G HA2 0.277 4.237 3.960 -0.001 0.000 0.250 50 G HA3 0.277 4.237 3.960 -0.001 0.000 0.250 50 G C -1.239 173.594 174.900 -0.113 0.000 1.578 50 G CA -0.956 44.069 45.100 -0.125 0.000 0.974 50 G HN 0.319 nan 8.290 nan 0.000 0.680 51 H N 0.366 119.317 119.070 -0.199 0.000 2.985 51 H HA 0.792 5.347 4.556 -0.001 0.000 0.360 51 H C 0.403 175.639 175.328 -0.154 0.000 1.221 51 H CA -1.275 54.666 56.048 -0.178 0.000 1.121 51 H CB 0.726 30.177 29.762 -0.517 0.000 1.854 51 H HN 0.534 nan 8.280 nan 0.000 0.551 60 I N 1.724 122.235 120.570 -0.098 0.000 2.143 60 I HA -0.286 3.884 4.170 -0.001 0.000 0.245 60 I C 2.045 178.121 176.117 -0.068 0.000 1.068 60 I CA 2.369 63.621 61.300 -0.081 0.000 1.326 60 I CB -0.466 37.495 38.000 -0.064 0.000 1.028 60 I HN 0.711 nan 8.210 nan 0.000 0.412 61 E N -0.223 119.941 120.200 -0.061 0.000 2.160 61 E HA -0.227 4.122 4.350 -0.001 0.000 0.195 61 E C 1.085 177.653 176.600 -0.053 0.000 0.991 61 E CA 1.541 57.910 56.400 -0.050 0.000 0.810 61 E CB -0.269 29.404 29.700 -0.045 0.000 0.742 61 E HN 0.517 nan 8.360 nan 0.000 0.466 62 D N 0.188 120.548 120.400 -0.067 0.000 2.389 62 D HA 0.032 4.672 4.640 -0.001 0.000 0.206 62 D C 1.804 178.061 176.300 -0.072 0.000 1.055 62 D CA -0.141 53.820 54.000 -0.065 0.000 0.856 62 D CB 0.203 40.958 40.800 -0.075 0.000 0.957 62 D HN 0.087 nan 8.370 nan 0.000 0.509 63 L N 1.485 122.656 121.223 -0.088 0.000 1.987 63 L HA -0.281 4.058 4.340 -0.001 0.000 0.230 63 L C 2.218 179.030 176.870 -0.097 0.000 1.089 63 L CA 1.896 56.672 54.840 -0.108 0.000 0.802 63 L CB -0.930 41.058 42.059 -0.118 0.000 0.905 63 L HN -0.118 nan 8.230 nan 0.000 0.441 64 V N -0.041 119.833 119.914 -0.067 0.000 2.255 64 V HA -0.345 3.775 4.120 -0.001 0.000 0.247 64 V C 2.354 178.457 176.094 0.016 0.000 1.051 64 V CA 2.170 64.456 62.300 -0.024 0.000 1.018 64 V CB -0.897 30.928 31.823 0.002 0.000 0.641 64 V HN 0.530 nan 8.190 nan 0.000 0.445 65 D N -0.520 119.881 120.400 0.001 0.000 2.117 65 D HA -0.131 4.509 4.640 -0.001 0.000 0.197 65 D C 2.426 178.732 176.300 0.010 0.000 0.987 65 D CA 1.192 55.199 54.000 0.011 0.000 0.829 65 D CB -0.252 40.545 40.800 -0.005 0.000 0.961 65 D HN 0.386 nan 8.370 nan 0.000 0.460 66 R N 0.514 121.003 120.500 -0.019 0.000 2.066 66 R HA -0.004 4.336 4.340 -0.001 0.000 0.232 66 R C 2.310 178.608 176.300 -0.003 0.000 1.131 66 R CA 1.227 57.312 56.100 -0.026 0.000 0.955 66 R CB -0.275 29.987 30.300 -0.063 0.000 0.851 66 R HN 0.092 nan 8.270 nan 0.000 0.432 67 A N 0.391 123.196 122.820 -0.025 0.000 1.902 67 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 67 A C 2.158 179.892 177.584 0.249 0.000 1.181 67 A CA 1.533 53.564 52.037 -0.009 0.000 0.623 67 A CB -0.456 18.362 19.000 -0.304 0.000 0.818 67 A HN 0.214 nan 8.150 nan 0.000 0.443 68 S N 0.020 115.881 115.700 0.269 0.000 2.500 68 S HA -0.046 4.424 4.470 -0.001 0.000 0.239 68 S C 1.143 175.827 174.600 0.140 0.000 0.989 68 S CA 1.234 59.606 58.200 0.288 0.000 0.951 68 S CB -0.176 63.134 63.200 0.183 0.000 0.759 68 S HN 0.584 nan 8.310 nan 0.000 0.523 69 S N -0.003 115.758 115.700 0.103 0.000 2.741 69 S HA 0.242 4.711 4.470 -0.001 0.000 0.247 69 S C 0.780 175.410 174.600 0.050 0.000 1.050 69 S CA 0.031 58.264 58.200 0.055 0.000 1.025 69 S CB 0.759 63.977 63.200 0.030 0.000 0.897 69 S HN 0.500 nan 8.310 nan 0.000 0.508 70 S N 0.108 115.856 115.700 0.080 0.000 2.475 70 S HA 0.385 4.854 4.470 -0.001 0.000 0.270 70 S C -0.296 174.355 174.600 0.085 0.000 1.026 70 S CA -0.368 57.868 58.200 0.060 0.000 1.437 70 S CB 0.082 63.303 63.200 0.035 0.000 1.215 70 S HN 0.252 nan 8.310 nan 0.000 0.648 71 L N 3.079 124.392 121.223 0.150 0.000 2.445 71 L HA 0.604 4.943 4.340 -0.001 0.000 0.262 71 L C -0.390 176.594 176.870 0.189 0.000 0.974 71 L CA -0.885 54.067 54.840 0.186 0.000 0.822 71 L CB 1.984 44.196 42.059 0.254 0.000 1.339 71 L HN 0.198 nan 8.230 nan 0.000 0.409 72 E N 2.531 122.795 120.200 0.106 0.000 2.369 72 E HA 0.117 4.466 4.350 -0.001 0.000 0.255 72 E C -0.445 176.126 176.600 -0.048 0.000 1.172 72 E CA -0.469 55.932 56.400 0.003 0.000 0.932 72 E CB 0.885 30.587 29.700 0.003 0.000 1.040 72 E HN 0.499 nan 8.360 nan 0.000 0.454 73 K N 0.397 120.636 120.400 -0.269 0.000 2.569 73 K HA 0.009 4.329 4.320 -0.001 0.000 0.193 73 K C 1.175 177.752 176.600 -0.039 0.000 1.026 73 K CA 0.724 56.749 56.287 -0.437 0.000 1.093 73 K CB -0.035 32.125 32.500 -0.566 0.000 0.849 73 K HN 0.564 nan 8.250 nan 0.000 0.509 74 S N 0.144 115.887 115.700 0.073 0.000 2.603 74 S HA 0.061 4.531 4.470 -0.001 0.000 0.232 74 S C 0.581 175.274 174.600 0.156 0.000 1.016 74 S CA -0.614 57.692 58.200 0.175 0.000 0.976 74 S CB 0.152 63.406 63.200 0.090 0.000 0.921 74 S HN 0.158 nan 8.310 nan 0.000 0.516 75 R N 2.175 122.778 120.500 0.171 0.000 2.537 75 R HA 0.203 4.543 4.340 -0.001 0.000 0.280 75 R C -1.349 175.056 176.300 0.176 0.000 1.058 75 R CA 0.104 56.300 56.100 0.159 0.000 1.057 75 R CB -0.286 30.124 30.300 0.184 0.000 0.973 75 R HN 0.041 nan 8.270 nan 0.000 0.438 76 D N 4.347 124.842 120.400 0.158 0.000 2.346 76 D HA 0.121 4.760 4.640 -0.001 0.000 0.267 76 D C -0.404 176.034 176.300 0.230 0.000 1.320 76 D CA 0.511 54.624 54.000 0.188 0.000 0.951 76 D CB 0.092 41.105 40.800 0.355 0.000 1.079 76 D HN 0.394 nan 8.370 nan 0.000 0.509 77 I N 3.102 123.657 120.570 -0.025 0.000 2.377 77 I HA 0.289 4.458 4.170 -0.001 0.000 0.293 77 I C -0.625 175.272 176.117 -0.367 0.000 0.987 77 I CA -0.864 60.419 61.300 -0.029 0.000 1.185 77 I CB 1.007 38.984 38.000 -0.038 0.000 1.341 77 I HN 0.233 nan 8.210 nan 0.000 0.455 78 Y N 4.782 125.145 120.300 0.105 0.000 2.361 78 Y HA 0.543 5.092 4.550 -0.001 0.000 0.337 78 Y C -0.298 175.658 175.900 0.093 0.000 0.965 78 Y CA -0.946 57.211 58.100 0.095 0.000 1.091 78 Y CB 1.910 40.443 38.460 0.121 0.000 1.182 78 Y HN 0.134 nan 8.280 nan 0.000 0.450 79 V N 4.125 124.130 119.914 0.152 0.000 2.667 79 V HA 0.503 4.622 4.120 -0.001 0.000 0.308 79 V C -1.109 175.105 176.094 0.200 0.000 1.048 79 V CA -1.131 61.234 62.300 0.107 0.000 0.928 79 V CB 1.553 33.375 31.823 -0.002 0.000 1.004 79 V HN 0.673 nan 8.190 nan 0.000 0.444 80 Y N 1.476 121.785 120.300 0.015 0.000 2.441 80 Y HA 0.905 5.455 4.550 -0.001 0.000 0.334 80 Y C -0.200 175.706 175.900 0.010 0.000 1.061 80 Y CA -0.508 57.601 58.100 0.016 0.000 1.032 80 Y CB 1.643 40.108 38.460 0.008 0.000 1.266 80 Y HN 0.786 nan 8.280 nan 0.000 0.441 81 G N 0.966 109.800 108.800 0.058 0.000 3.176 81 G HA2 0.621 4.580 3.960 -0.001 0.000 0.272 81 G HA3 0.621 4.580 3.960 -0.001 0.000 0.272 81 G C -1.322 173.619 174.900 0.069 0.000 1.349 81 G CA -0.942 44.141 45.100 -0.029 0.000 0.953 81 G HN 1.146 nan 8.290 nan 0.000 0.559 82 A N -0.206 122.637 122.820 0.038 0.000 2.922 82 A HA 0.675 4.995 4.320 -0.001 0.000 0.298 82 A C 0.943 178.558 177.584 0.051 0.000 1.588 82 A CA 0.723 52.795 52.037 0.059 0.000 1.288 82 A CB -1.150 17.874 19.000 0.040 0.000 1.130 82 A HN 2.500 nan 8.150 nan 0.000 0.557 83 G N 1.471 110.310 108.800 0.066 0.000 2.612 83 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.686 83 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.686 83 G C 0.123 175.050 174.900 0.046 0.000 1.274 83 G CA 0.190 45.320 45.100 0.051 0.000 0.849 83 G HN 0.585 nan 8.290 nan 0.000 0.595 84 D N -0.513 119.910 120.400 0.039 0.000 2.117 84 D HA -0.096 4.543 4.640 -0.001 0.000 0.197 84 D C 2.016 178.330 176.300 0.023 0.000 0.987 84 D CA 2.102 56.122 54.000 0.034 0.000 0.829 84 D CB 0.039 40.856 40.800 0.029 0.000 0.961 84 D HN 0.660 nan 8.370 nan 0.000 0.460 85 E N -0.075 120.136 120.200 0.018 0.000 2.038 85 E HA -0.315 4.035 4.350 -0.001 0.000 0.195 85 E C 2.128 178.731 176.600 0.005 0.000 1.000 85 E CA 1.292 57.698 56.400 0.010 0.000 0.803 85 E CB -0.218 29.487 29.700 0.008 0.000 0.750 85 E HN 0.387 nan 8.360 nan 0.000 0.448 86 Q N -0.447 119.356 119.800 0.005 0.000 2.084 86 Q HA -0.143 4.197 4.340 -0.001 0.000 0.202 86 Q C 2.050 178.044 176.000 -0.010 0.000 0.978 86 Q CA 2.081 57.881 55.803 -0.006 0.000 0.844 86 Q CB -0.014 28.719 28.738 -0.007 0.000 0.898 86 Q HN 0.311 nan 8.270 nan 0.000 0.426 87 T N 0.134 114.692 114.554 0.007 0.000 2.746 87 T HA -0.109 4.240 4.350 -0.001 0.000 0.267 87 T C 2.002 176.703 174.700 0.001 0.000 1.039 87 T CA 1.467 63.574 62.100 0.012 0.000 1.142 87 T CB -0.203 68.693 68.868 0.047 0.000 0.866 87 T HN 0.236 nan 8.240 nan 0.000 0.444 88 S N 1.032 116.735 115.700 0.004 0.000 2.368 88 S HA -0.125 4.345 4.470 -0.001 0.000 0.224 88 S C 2.138 176.730 174.600 -0.012 0.000 1.029 88 S CA 0.930 59.129 58.200 -0.002 0.000 0.988 88 S CB -0.363 62.839 63.200 0.003 0.000 0.838 88 S HN 0.520 nan 8.310 nan 0.000 0.462 89 Q N 0.831 120.623 119.800 -0.013 0.000 2.152 89 Q HA -0.167 4.172 4.340 -0.001 0.000 0.206 89 Q C 2.148 178.130 176.000 -0.031 0.000 0.985 89 Q CA 1.514 57.305 55.803 -0.019 0.000 0.863 89 Q CB -0.284 28.443 28.738 -0.018 0.000 0.904 89 Q HN 0.585 nan 8.270 nan 0.000 0.422 90 A N -0.460 122.336 122.820 -0.040 0.000 1.897 90 A HA -0.085 4.235 4.320 -0.001 0.000 0.215 90 A C 2.168 179.712 177.584 -0.068 0.000 1.181 90 A CA 1.205 53.205 52.037 -0.062 0.000 0.620 90 A CB -0.552 18.403 19.000 -0.075 0.000 0.821 90 A HN 0.285 nan 8.150 nan 0.000 0.443 91 V N 1.076 120.959 119.914 -0.052 0.000 2.332 91 V HA -0.323 3.796 4.120 -0.001 0.000 0.248 91 V C 2.125 178.195 176.094 -0.040 0.000 1.055 91 V CA 2.362 64.630 62.300 -0.052 0.000 1.038 91 V CB -1.204 30.598 31.823 -0.035 0.000 0.651 91 V HN 0.655 nan 8.190 nan 0.000 0.450 92 N N -0.248 118.436 118.700 -0.028 0.000 2.188 92 N HA -0.136 4.604 4.740 -0.001 0.000 0.184 92 N C 1.663 177.165 175.510 -0.013 0.000 1.018 92 N CA 0.711 53.751 53.050 -0.017 0.000 0.858 92 N CB -0.143 38.336 38.487 -0.013 0.000 0.989 92 N HN 0.244 nan 8.380 nan 0.000 0.426 93 L N 1.156 122.364 121.223 -0.025 0.000 1.994 93 L HA -0.088 4.251 4.340 -0.001 0.000 0.208 93 L C 2.007 178.874 176.870 -0.005 0.000 1.071 93 L CA 1.422 56.250 54.840 -0.020 0.000 0.745 93 L CB -0.872 41.163 42.059 -0.040 0.000 0.892 93 L HN 0.226 nan 8.230 nan 0.000 0.431 94 L N -1.317 119.877 121.223 -0.047 0.000 2.083 94 L HA -0.227 4.112 4.340 -0.001 0.000 0.209 94 L C 2.669 179.615 176.870 0.128 0.000 1.083 94 L CA 1.149 55.962 54.840 -0.044 0.000 0.752 94 L CB -0.459 41.440 42.059 -0.266 0.000 0.899 94 L HN 0.244 nan 8.230 nan 0.000 0.433 95 R N -1.029 119.506 120.500 0.058 0.000 2.115 95 R HA -0.082 4.257 4.340 -0.001 0.000 0.226 95 R C 2.525 178.857 176.300 0.054 0.000 1.100 95 R CA 1.204 57.341 56.100 0.062 0.000 0.980 95 R CB -0.240 30.068 30.300 0.014 0.000 0.875 95 R HN 0.154 nan 8.270 nan 0.000 0.445 96 S N 0.131 115.856 115.700 0.042 0.000 2.481 96 S HA 0.010 4.479 4.470 -0.001 0.000 0.231 96 S C 1.624 176.253 174.600 0.049 0.000 0.996 96 S CA 0.841 59.059 58.200 0.031 0.000 0.942 96 S CB 0.116 63.327 63.200 0.017 0.000 0.768 96 S HN 0.416 nan 8.310 nan 0.000 0.520 97 A N -0.248 122.630 122.820 0.097 0.000 2.275 97 A HA 0.540 4.859 4.320 -0.001 0.000 0.212 97 A C 1.474 179.122 177.584 0.107 0.000 1.201 97 A CA 0.644 52.759 52.037 0.130 0.000 0.843 97 A CB -0.706 18.427 19.000 0.222 0.000 0.873 97 A HN 1.166 nan 8.150 nan 0.000 0.492 98 G N -1.754 107.094 108.800 0.080 0.000 2.131 98 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.223 98 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.223 98 G C -0.147 174.713 174.900 -0.068 0.000 0.990 98 G CA -0.131 44.960 45.100 -0.014 0.000 0.671 98 G HN 0.273 nan 8.290 nan 0.000 0.521 99 F N 1.488 121.419 119.950 -0.032 0.000 2.438 99 F HA 0.419 4.945 4.527 -0.001 0.000 0.356 99 F C 1.673 177.434 175.800 -0.065 0.000 1.099 99 F CA -0.063 57.922 58.000 -0.026 0.000 1.185 99 F CB 0.922 39.911 39.000 -0.018 0.000 1.115 99 F HN 0.204 nan 8.300 nan 0.000 0.526 100 E N 1.352 121.568 120.200 0.027 0.000 2.107 100 E HA -0.140 4.209 4.350 -0.001 0.000 0.191 100 E C -0.251 176.074 176.600 -0.458 0.000 0.982 100 E CA 1.126 57.402 56.400 -0.206 0.000 0.809 100 E CB -0.020 29.545 29.700 -0.225 0.000 0.756 100 E HN 0.583 nan 8.360 nan 0.000 0.459 101 H N -0.324 118.781 119.070 0.058 0.000 2.423 101 H HA 0.291 4.847 4.556 -0.001 0.000 0.237 101 H C -1.325 173.961 175.328 -0.070 0.000 1.391 101 H CA -0.444 55.600 56.048 -0.006 0.000 1.453 101 H CB 0.686 30.444 29.762 -0.008 0.000 1.484 101 H HN -0.160 nan 8.280 nan 0.000 0.505 102 V N 1.914 121.816 119.914 -0.021 0.000 2.370 102 V HA 0.496 4.615 4.120 -0.001 0.000 0.283 102 V C 0.229 176.235 176.094 -0.147 0.000 1.023 102 V CA -0.406 61.834 62.300 -0.100 0.000 0.857 102 V CB 1.421 33.203 31.823 -0.068 0.000 0.985 102 V HN 0.617 nan 8.190 nan 0.000 0.443 103 S N 3.106 118.647 115.700 -0.264 0.000 2.715 103 S HA 0.703 5.173 4.470 -0.001 0.000 0.307 103 S C -0.592 173.961 174.600 -0.079 0.000 1.119 103 S CA -0.891 57.191 58.200 -0.196 0.000 0.937 103 S CB 2.117 65.125 63.200 -0.320 0.000 1.150 103 S HN 0.931 nan 8.310 nan 0.000 0.521 104 E N 0.254 120.468 120.200 0.023 0.000 2.256 104 E HA 0.499 4.848 4.350 -0.001 0.000 0.267 104 E C -1.393 175.298 176.600 0.151 0.000 0.892 104 E CA -0.819 55.632 56.400 0.085 0.000 0.775 104 E CB 1.000 30.735 29.700 0.059 0.000 1.207 104 E HN 0.358 nan 8.360 nan 0.000 0.420 105 L N 3.310 124.641 121.223 0.179 0.000 2.270 105 L HA 0.267 4.606 4.340 -0.001 0.000 0.286 105 L C -0.249 176.698 176.870 0.129 0.000 1.059 105 L CA -0.580 54.361 54.840 0.167 0.000 0.839 105 L CB 0.584 42.732 42.059 0.147 0.000 1.221 105 L HN 0.594 nan 8.230 nan 0.000 0.431 106 K N 3.007 123.470 120.400 0.105 0.000 2.419 106 K HA 0.222 4.541 4.320 -0.001 0.000 0.282 106 K C 1.013 177.661 176.600 0.079 0.000 1.056 106 K CA 0.662 56.998 56.287 0.082 0.000 1.035 106 K CB 0.440 32.979 32.500 0.064 0.000 0.921 106 K HN 0.873 nan 8.250 nan 0.000 0.472 107 G N 2.220 111.067 108.800 0.078 0.000 2.195 107 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.224 107 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.224 107 G C 0.688 175.638 174.900 0.083 0.000 0.990 107 G CA 0.004 45.148 45.100 0.072 0.000 0.639 107 G HN 1.138 nan 8.290 nan 0.000 0.514 108 G N -0.004 108.853 108.800 0.096 0.000 2.594 108 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.297 108 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.297 108 G C 1.200 176.082 174.900 -0.031 0.000 1.273 108 G CA 0.751 45.903 45.100 0.086 0.000 0.974 108 G HN 1.275 nan 8.290 nan 0.000 0.552 109 L N 0.343 121.548 121.223 -0.029 0.000 2.012 109 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 109 L C 3.475 180.388 176.870 0.072 0.000 1.073 109 L CA 2.853 57.668 54.840 -0.043 0.000 0.748 109 L CB -0.952 41.143 42.059 0.059 0.000 0.891 109 L HN 0.899 nan 8.230 nan 0.000 0.431 110 A N -0.459 122.405 122.820 0.072 0.000 1.908 110 A HA -0.219 4.101 4.320 -0.001 0.000 0.218 110 A C 2.394 180.019 177.584 0.069 0.000 1.181 110 A CA 1.833 53.910 52.037 0.066 0.000 0.627 110 A CB -0.748 18.284 19.000 0.053 0.000 0.818 110 A HN 0.556 nan 8.150 nan 0.000 0.445 111 A N -1.538 121.330 122.820 0.079 0.000 1.930 111 A HA -0.143 4.177 4.320 -0.001 0.000 0.217 111 A C 2.084 179.725 177.584 0.094 0.000 1.175 111 A CA 1.242 53.322 52.037 0.072 0.000 0.627 111 A CB -0.798 18.248 19.000 0.077 0.000 0.815 111 A HN 0.861 nan 8.150 nan 0.000 0.443 112 W N 1.138 122.390 121.300 -0.080 0.000 2.381 112 W HA -0.128 4.531 4.660 -0.001 0.000 0.301 112 W C 1.616 178.094 176.519 -0.069 0.000 1.205 112 W CA 1.878 59.168 57.345 -0.092 0.000 1.285 112 W CB -0.184 29.180 29.460 -0.159 0.000 1.133 112 W HN 0.297 nan 8.180 nan 0.000 0.521 113 K N 0.166 120.632 120.400 0.110 0.000 2.211 113 K HA -0.086 4.234 4.320 -0.001 0.000 0.203 113 K C 2.196 178.759 176.600 -0.061 0.000 1.050 113 K CA 1.112 57.404 56.287 0.008 0.000 0.945 113 K CB -0.385 32.150 32.500 0.057 0.000 0.732 113 K HN 0.069 nan 8.250 nan 0.000 0.451 114 A N 1.942 124.738 122.820 -0.040 0.000 2.019 114 A HA -0.108 4.211 4.320 -0.001 0.000 0.219 114 A C 1.936 179.464 177.584 -0.092 0.000 1.164 114 A CA 1.111 53.118 52.037 -0.049 0.000 0.644 114 A CB -0.611 18.375 19.000 -0.022 0.000 0.805 114 A HN 0.468 nan 8.150 nan 0.000 0.449 115 I N -5.206 115.270 120.570 -0.157 0.000 3.904 115 I HA 0.524 4.693 4.170 -0.001 0.000 0.333 115 I C 1.039 177.005 176.117 -0.252 0.000 1.361 115 I CA 0.454 61.638 61.300 -0.195 0.000 1.116 115 I CB -0.107 37.759 38.000 -0.223 0.000 1.028 115 I HN 0.291 nan 8.210 nan 0.000 0.398 116 G N 1.177 109.834 108.800 -0.238 0.000 2.143 116 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.249 116 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.249 116 G C 0.645 175.352 174.900 -0.322 0.000 0.981 116 G CA -0.205 44.762 45.100 -0.221 0.000 0.665 116 G HN 0.869 nan 8.290 nan 0.000 0.528 117 G N 0.726 109.155 108.800 -0.618 0.000 2.484 117 G HA2 0.485 4.444 3.960 -0.001 0.000 0.235 117 G HA3 0.485 4.444 3.960 -0.001 0.000 0.235 117 G C -1.253 173.538 174.900 -0.182 0.000 1.282 117 G CA 0.086 44.618 45.100 -0.947 0.000 0.857 117 G HN 0.372 nan 8.290 nan 0.000 0.571 118 P HA 0.278 nan 4.420 nan 0.000 0.278 118 P C -0.193 177.302 177.300 0.325 0.000 1.238 118 P CA -0.091 63.138 63.100 0.215 0.000 0.794 118 P CB 1.438 33.238 31.700 0.166 0.000 0.955 119 T N -1.164 113.463 114.554 0.121 0.000 2.896 119 T HA 0.568 4.918 4.350 -0.001 0.000 0.297 119 T C -0.789 173.834 174.700 -0.129 0.000 1.108 119 T CA -0.804 61.294 62.100 -0.004 0.000 1.004 119 T CB 2.075 70.942 68.868 -0.001 0.000 1.159 119 T HN 0.373 nan 8.240 nan 0.000 0.499 120 E N 0.312 120.293 120.200 -0.364 0.000 2.288 120 E HA 0.634 4.983 4.350 -0.001 0.000 0.268 120 E C -1.517 174.781 176.600 -0.503 0.000 0.885 120 E CA -0.894 55.271 56.400 -0.392 0.000 0.767 120 E CB 2.079 31.554 29.700 -0.375 0.000 1.220 120 E HN 0.438 nan 8.360 nan 0.000 0.427 121 L N 2.475 123.570 121.223 -0.213 0.000 2.346 121 L HA 0.346 4.686 4.340 -0.001 0.000 0.274 121 L C -0.125 176.762 176.870 0.028 0.000 1.007 121 L CA -0.565 54.220 54.840 -0.093 0.000 0.818 121 L CB 1.489 43.543 42.059 -0.009 0.000 1.284 121 L HN 0.400 nan 8.230 nan 0.000 0.424 122 E N -0.016 120.263 120.200 0.132 0.000 2.232 122 E HA 0.242 4.591 4.350 -0.001 0.000 0.265 122 E C -1.024 175.756 176.600 0.299 0.000 1.001 122 E CA -0.881 55.653 56.400 0.223 0.000 0.870 122 E CB 1.221 31.083 29.700 0.269 0.000 1.175 122 E HN 0.483 nan 8.360 nan 0.000 0.407 123 H N 1.897 121.077 119.070 0.184 0.000 2.767 123 H HA 0.115 4.670 4.556 -0.001 0.000 0.316 123 H C -0.203 175.251 175.328 0.210 0.000 1.059 123 H CA 0.326 56.467 56.048 0.153 0.000 1.461 123 H CB 0.174 29.997 29.762 0.101 0.000 1.475 123 H HN 0.495 nan 8.280 nan 0.000 0.531 124 H N 2.201 121.019 119.070 -0.419 0.000 2.932 124 H HA 0.277 4.832 4.556 -0.001 0.000 0.307 124 H C -1.130 174.108 175.328 -0.152 0.000 1.391 124 H CA -0.979 54.889 56.048 -0.300 0.000 1.130 124 H CB 0.912 30.578 29.762 -0.160 0.000 1.836 124 H HN 0.761 nan 8.280 nan 0.000 0.522 125 H N -0.497 118.438 119.070 -0.224 0.000 2.737 125 H HA 0.568 5.123 4.556 -0.001 0.000 0.358 125 H C -0.334 174.694 175.328 -0.501 0.000 1.187 125 H CA -0.830 55.028 56.048 -0.316 0.000 1.221 125 H CB 2.263 31.899 29.762 -0.211 0.000 1.799 125 H HN 0.452 nan 8.280 nan 0.000 0.568 126 H N -0.473 118.411 119.070 -0.310 0.000 3.017 126 H HA 0.158 4.713 4.556 -0.001 0.000 0.346 126 H C -0.905 174.017 175.328 -0.678 0.000 1.286 126 H CA -0.668 55.130 56.048 -0.416 0.000 1.120 126 H CB 1.896 31.569 29.762 -0.147 0.000 1.860 126 H HN 0.818 nan 8.280 nan 0.000 0.542 127 H N -1.351 117.840 119.070 0.203 0.000 2.924 127 H HA 0.463 5.018 4.556 -0.001 0.000 0.229 127 H C 0.302 175.679 175.328 0.081 0.000 1.345 127 H CA 0.195 56.306 56.048 0.105 0.000 1.044 127 H CB 0.324 30.132 29.762 0.076 0.000 2.221 127 H HN 0.779 nan 8.280 nan 0.000 0.574 128 H N 0.000 119.146 119.070 0.127 0.000 2.539 128 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 128 H CA 0.000 56.092 56.048 0.073 0.000 1.023 128 H CB 0.000 29.808 29.762 0.077 0.000 1.292 128 H HN 0.000 nan 8.280 nan 0.000 0.496