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 1si9_1_C DATA FIRST_RESID 3 DATA SEQUENCE TRTPKLVKHT LLTRFKDEIT REQIDNYIND YTNLLDLIPS MKSFNWGTDL DATA SEQUENCE GMESAELNRG YTHAFESTFE SKSGLQEYLD SAALAAFAEG FLPTLSQRLV DATA SEQUENCE IDYFLY 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.707 174.700 0.012 0.000 1.109 3 T CA 0.000 62.106 62.100 0.010 0.000 1.349 3 T CB 0.000 68.873 68.868 0.009 0.000 0.612 4 R N 2.365 122.874 120.500 0.015 0.000 2.539 4 R HA 0.573 4.911 4.340 -0.004 0.000 0.275 4 R C -0.084 176.228 176.300 0.020 0.000 1.077 4 R CA 0.411 56.521 56.100 0.017 0.000 1.097 4 R CB 0.778 31.090 30.300 0.020 0.000 1.018 4 R HN 0.163 nan 8.270 nan 0.000 0.483 5 T N 3.867 118.433 114.554 0.021 0.000 2.788 5 T HA 0.444 4.791 4.350 -0.004 0.000 0.296 5 T C -1.886 172.834 174.700 0.033 0.000 1.009 5 T CA -1.825 60.290 62.100 0.024 0.000 0.949 5 T CB 0.897 69.777 68.868 0.020 0.000 0.946 5 T HN 0.706 nan 8.240 nan 0.000 0.453 6 P HA 0.408 nan 4.420 nan 0.000 0.276 6 P C -0.880 176.465 177.300 0.074 0.000 1.244 6 P CA -0.732 62.405 63.100 0.061 0.000 0.801 6 P CB 0.807 32.548 31.700 0.068 0.000 1.006 7 K N 1.765 122.225 120.400 0.100 0.000 2.248 7 K HA 0.326 4.643 4.320 -0.004 0.000 0.281 7 K C -0.185 176.560 176.600 0.242 0.000 1.054 7 K CA -0.268 56.100 56.287 0.135 0.000 0.903 7 K CB -0.374 32.144 32.500 0.030 0.000 1.077 7 K HN 0.378 nan 8.250 nan 0.000 0.474 8 L N 3.355 124.678 121.223 0.165 0.000 2.436 8 L HA 0.343 4.681 4.340 -0.004 0.000 0.265 8 L C -0.221 176.691 176.870 0.071 0.000 1.168 8 L CA -0.914 53.989 54.840 0.104 0.000 0.815 8 L CB 1.024 43.103 42.059 0.033 0.000 1.109 8 L HN 0.268 nan 8.230 nan 0.000 0.462 9 V N 1.764 121.659 119.914 -0.031 0.000 2.495 9 V HA 0.358 4.475 4.120 -0.004 0.000 0.298 9 V C -0.228 175.783 176.094 -0.139 0.000 1.031 9 V CA -0.701 61.478 62.300 -0.201 0.000 0.871 9 V CB 1.832 33.500 31.823 -0.259 0.000 0.988 9 V HN 0.582 nan 8.190 nan 0.000 0.432 10 K N 3.448 123.632 120.400 -0.360 0.000 2.274 10 K HA 0.399 4.717 4.320 -0.004 0.000 0.262 10 K C -0.622 175.796 176.600 -0.304 0.000 0.961 10 K CA -0.376 55.665 56.287 -0.409 0.000 0.833 10 K CB 0.753 32.773 32.500 -0.799 0.000 1.102 10 K HN 0.804 nan 8.250 nan 0.000 0.436 11 H N 3.346 122.350 119.070 -0.110 0.000 2.623 11 H HA 0.364 4.917 4.556 -0.005 0.000 0.299 11 H C -1.073 174.303 175.328 0.080 0.000 1.052 11 H CA -0.468 55.591 56.048 0.018 0.000 1.231 11 H CB 0.890 30.745 29.762 0.156 0.000 1.389 11 H HN 0.563 nan 8.280 nan 0.000 0.469 12 T N 6.750 121.225 114.554 -0.133 0.000 2.770 12 T HA 0.224 4.572 4.350 -0.004 0.000 0.283 12 T C -0.487 174.165 174.700 -0.079 0.000 0.988 12 T CA -0.627 61.451 62.100 -0.037 0.000 0.957 12 T CB 0.931 69.881 68.868 0.136 0.000 0.930 12 T HN 0.436 nan 8.240 nan 0.000 0.443 13 L N 5.622 126.876 121.223 0.052 0.000 2.305 13 L HA 0.658 4.995 4.340 -0.004 0.000 0.284 13 L C -1.368 175.683 176.870 0.301 0.000 1.013 13 L CA -0.519 54.434 54.840 0.189 0.000 0.819 13 L CB 0.695 42.975 42.059 0.368 0.000 1.227 13 L HN 0.563 nan 8.230 nan 0.000 0.417 14 L N 4.465 125.770 121.223 0.136 0.000 2.325 14 L HA 0.806 5.143 4.340 -0.004 0.000 0.278 14 L C 0.036 177.101 176.870 0.325 0.000 1.023 14 L CA -0.543 54.368 54.840 0.118 0.000 0.811 14 L CB 1.937 43.808 42.059 -0.313 0.000 1.249 14 L HN 0.768 nan 8.230 nan 0.000 0.431 15 T N -0.558 114.249 114.554 0.421 0.000 2.903 15 T HA 0.575 4.923 4.350 -0.004 0.000 0.299 15 T C -0.800 173.934 174.700 0.056 0.000 1.093 15 T CA -0.976 61.240 62.100 0.193 0.000 1.002 15 T CB 2.535 71.318 68.868 -0.141 0.000 1.127 15 T HN 0.647 nan 8.240 nan 0.000 0.488 16 R N 1.253 121.638 120.500 -0.193 0.000 2.637 16 R HA 0.647 4.984 4.340 -0.004 0.000 0.291 16 R C -1.429 174.652 176.300 -0.364 0.000 0.963 16 R CA -0.879 55.097 56.100 -0.207 0.000 0.901 16 R CB 1.124 31.307 30.300 -0.195 0.000 1.160 16 R HN 0.631 nan 8.270 nan 0.000 0.457 17 F N 2.281 122.200 119.950 -0.052 0.000 2.379 17 F HA 0.370 4.893 4.527 -0.005 0.000 0.332 17 F C 0.779 176.540 175.800 -0.065 0.000 1.096 17 F CA -0.502 57.445 58.000 -0.089 0.000 1.105 17 F CB 1.137 40.090 39.000 -0.078 0.000 1.189 17 F HN 0.266 nan 8.300 nan 0.000 0.515 18 K N 1.726 122.187 120.400 0.102 0.000 2.485 18 K HA -0.067 4.250 4.320 -0.004 0.000 0.277 18 K C 0.415 177.055 176.600 0.067 0.000 0.990 18 K CA -0.010 56.304 56.287 0.044 0.000 0.994 18 K CB 0.391 32.898 32.500 0.011 0.000 0.906 18 K HN 0.567 nan 8.250 nan 0.000 0.488 19 D N 2.707 123.132 120.400 0.041 0.000 2.158 19 D HA -0.162 4.475 4.640 -0.004 0.000 0.197 19 D C 0.987 177.310 176.300 0.037 0.000 0.995 19 D CA 1.563 55.588 54.000 0.042 0.000 0.846 19 D CB 0.142 40.957 40.800 0.025 0.000 0.941 19 D HN 0.536 nan 8.370 nan 0.000 0.456 20 E N 0.059 120.276 120.200 0.028 0.000 2.481 20 E HA 0.055 4.403 4.350 -0.004 0.000 0.195 20 E C 0.604 177.218 176.600 0.023 0.000 1.047 20 E CA -0.013 56.400 56.400 0.021 0.000 0.867 20 E CB 0.270 29.978 29.700 0.013 0.000 0.858 20 E HN 0.227 nan 8.360 nan 0.000 0.513 21 I N 1.276 121.865 120.570 0.033 0.000 2.638 21 I HA 0.108 4.276 4.170 -0.004 0.000 0.286 21 I C 0.621 176.739 176.117 0.001 0.000 1.088 21 I CA 0.124 61.439 61.300 0.024 0.000 1.397 21 I CB 1.021 39.046 38.000 0.043 0.000 1.414 21 I HN -0.035 nan 8.210 nan 0.000 0.566 22 T N 5.035 119.582 114.554 -0.011 0.000 2.945 22 T HA 0.336 4.683 4.350 -0.004 0.000 0.286 22 T C 1.316 175.996 174.700 -0.032 0.000 1.025 22 T CA -0.483 61.610 62.100 -0.011 0.000 1.039 22 T CB 1.317 70.185 68.868 -0.001 0.000 1.068 22 T HN 0.502 nan 8.240 nan 0.000 0.497 23 R N 0.879 121.372 120.500 -0.012 0.000 2.083 23 R HA -0.098 4.240 4.340 -0.004 0.000 0.237 23 R C 2.291 178.584 176.300 -0.011 0.000 1.137 23 R CA 1.679 57.776 56.100 -0.005 0.000 0.951 23 R CB -0.114 30.200 30.300 0.023 0.000 0.851 23 R HN 0.680 nan 8.270 nan 0.000 0.434 24 E N 0.785 120.980 120.200 -0.009 0.000 2.058 24 E HA -0.271 4.076 4.350 -0.004 0.000 0.194 24 E C 2.084 178.662 176.600 -0.036 0.000 0.997 24 E CA 1.502 57.893 56.400 -0.016 0.000 0.801 24 E CB 0.075 29.764 29.700 -0.017 0.000 0.746 24 E HN 0.420 nan 8.360 nan 0.000 0.450 25 Q N -0.022 119.757 119.800 -0.034 0.000 2.061 25 Q HA -0.186 4.151 4.340 -0.004 0.000 0.204 25 Q C 2.336 178.352 176.000 0.027 0.000 0.984 25 Q CA 1.505 57.294 55.803 -0.024 0.000 0.846 25 Q CB -0.117 28.648 28.738 0.046 0.000 0.902 25 Q HN 0.387 nan 8.270 nan 0.000 0.421 26 I N 0.826 121.365 120.570 -0.052 0.000 2.202 26 I HA -0.260 3.907 4.170 -0.004 0.000 0.242 26 I C 1.712 177.827 176.117 -0.004 0.000 1.091 26 I CA 0.961 62.172 61.300 -0.147 0.000 1.368 26 I CB -0.258 37.463 38.000 -0.465 0.000 1.058 26 I HN 0.128 nan 8.210 nan 0.000 0.410 27 D N 0.978 121.378 120.400 0.000 0.000 2.116 27 D HA -0.184 4.453 4.640 -0.004 0.000 0.193 27 D C 1.918 178.230 176.300 0.020 0.000 0.998 27 D CA 1.255 55.275 54.000 0.033 0.000 0.836 27 D CB -0.510 40.315 40.800 0.042 0.000 0.951 27 D HN 0.285 nan 8.370 nan 0.000 0.449 28 N N -0.169 118.515 118.700 -0.026 0.000 2.120 28 N HA -0.153 4.584 4.740 -0.004 0.000 0.188 28 N C 1.960 177.434 175.510 -0.061 0.000 1.024 28 N CA 0.723 53.722 53.050 -0.085 0.000 0.852 28 N CB -0.506 37.865 38.487 -0.195 0.000 1.003 28 N HN 0.410 nan 8.380 nan 0.000 0.424 29 Y N 1.107 121.439 120.300 0.053 0.000 2.263 29 Y HA 0.054 4.600 4.550 -0.006 0.000 0.292 29 Y C 2.343 178.284 175.900 0.068 0.000 1.130 29 Y CA 0.397 58.568 58.100 0.119 0.000 1.179 29 Y CB -0.019 38.581 38.460 0.234 0.000 0.998 29 Y HN -0.014 nan 8.280 nan 0.000 0.532 30 I N 0.092 120.759 120.570 0.162 0.000 2.286 30 I HA -0.336 3.832 4.170 -0.004 0.000 0.248 30 I C 1.624 177.726 176.117 -0.025 0.000 1.115 30 I CA 1.537 62.837 61.300 -0.001 0.000 1.392 30 I CB -0.466 37.420 38.000 -0.190 0.000 1.065 30 I HN 0.354 nan 8.210 nan 0.000 0.418 31 N N 0.666 119.374 118.700 0.012 0.000 2.120 31 N HA -0.195 4.542 4.740 -0.004 0.000 0.188 31 N C 1.309 176.800 175.510 -0.033 0.000 1.024 31 N CA 1.247 54.302 53.050 0.008 0.000 0.852 31 N CB -0.024 38.472 38.487 0.015 0.000 1.003 31 N HN 0.285 nan 8.380 nan 0.000 0.424 32 D N 0.097 120.496 120.400 -0.001 0.000 2.144 32 D HA -0.169 4.469 4.640 -0.004 0.000 0.199 32 D C 1.466 177.593 176.300 -0.288 0.000 0.984 32 D CA 0.888 54.880 54.000 -0.013 0.000 0.834 32 D CB -0.334 40.604 40.800 0.230 0.000 0.955 32 D HN 0.425 nan 8.370 nan 0.000 0.465 33 Y N 1.132 121.039 120.300 -0.656 0.000 2.163 33 Y HA -0.219 4.329 4.550 -0.003 0.000 0.288 33 Y C 2.351 177.651 175.900 -1.000 0.000 1.136 33 Y CA 1.136 58.479 58.100 -1.261 0.000 1.147 33 Y CB 0.160 37.977 38.460 -1.073 0.000 0.987 33 Y HN -0.072 nan 8.280 nan 0.000 0.509 34 T N 0.380 114.619 114.554 -0.525 0.000 2.759 34 T HA -0.240 4.107 4.350 -0.004 0.000 0.269 34 T C 1.425 175.958 174.700 -0.280 0.000 1.042 34 T CA 1.602 63.452 62.100 -0.418 0.000 1.140 34 T CB -0.539 68.332 68.868 0.005 0.000 0.864 34 T HN 0.358 nan 8.240 nan 0.000 0.455 35 N N 0.742 119.316 118.700 -0.211 0.000 2.272 35 N HA -0.088 4.649 4.740 -0.004 0.000 0.185 35 N C 1.504 176.924 175.510 -0.151 0.000 1.014 35 N CA 0.631 53.599 53.050 -0.137 0.000 0.870 35 N CB -0.444 37.983 38.487 -0.100 0.000 0.975 35 N HN 0.113 nan 8.380 nan 0.000 0.433 36 L N 0.771 121.853 121.223 -0.235 0.000 2.127 36 L HA -0.087 4.250 4.340 -0.004 0.000 0.211 36 L C 2.127 178.947 176.870 -0.083 0.000 1.089 36 L CA 1.014 55.762 54.840 -0.154 0.000 0.757 36 L CB -1.174 40.788 42.059 -0.161 0.000 0.899 36 L HN 0.375 nan 8.230 nan 0.000 0.434 37 L N -0.572 120.569 121.223 -0.137 0.000 2.021 37 L HA -0.317 4.020 4.340 -0.004 0.000 0.215 37 L C 2.249 179.100 176.870 -0.032 0.000 1.074 37 L CA 2.002 56.799 54.840 -0.073 0.000 0.760 37 L CB -0.272 41.754 42.059 -0.055 0.000 0.889 37 L HN 0.338 nan 8.230 nan 0.000 0.433 38 D N -0.662 119.716 120.400 -0.036 0.000 2.183 38 D HA -0.133 4.505 4.640 -0.004 0.000 0.203 38 D C 2.160 178.455 176.300 -0.009 0.000 0.969 38 D CA 0.913 54.902 54.000 -0.018 0.000 0.842 38 D CB 0.098 40.886 40.800 -0.020 0.000 0.957 38 D HN 0.265 nan 8.370 nan 0.000 0.484 39 L N -0.140 121.075 121.223 -0.014 0.000 2.341 39 L HA 0.183 4.520 4.340 -0.004 0.000 0.214 39 L C 0.481 177.362 176.870 0.018 0.000 1.115 39 L CA 0.295 55.132 54.840 -0.005 0.000 0.820 39 L CB 0.212 42.260 42.059 -0.020 0.000 0.944 39 L HN 0.029 nan 8.230 nan 0.000 0.452 40 I N 1.424 122.020 120.570 0.044 0.000 2.405 40 I HA 0.178 4.346 4.170 -0.004 0.000 0.280 40 I C -1.521 174.652 176.117 0.095 0.000 1.027 40 I CA -1.513 59.847 61.300 0.099 0.000 1.161 40 I CB 1.614 39.741 38.000 0.212 0.000 1.300 40 I HN -0.178 nan 8.210 nan 0.000 0.463 41 P HA -0.131 nan 4.420 nan 0.000 0.222 41 P C 1.403 178.749 177.300 0.078 0.000 1.147 41 P CA 1.069 64.203 63.100 0.057 0.000 0.790 41 P CB 0.182 31.907 31.700 0.043 0.000 0.780 42 S N -1.910 113.872 115.700 0.136 0.000 2.489 42 S HA 0.023 4.490 4.470 -0.004 0.000 0.228 42 S C 1.058 175.788 174.600 0.216 0.000 0.995 42 S CA -0.123 58.191 58.200 0.191 0.000 0.934 42 S CB -0.885 62.453 63.200 0.230 0.000 0.771 42 S HN 0.073 nan 8.310 nan 0.000 0.522 43 M N 1.821 121.488 119.600 0.111 0.000 2.188 43 M HA 0.237 4.715 4.480 -0.004 0.000 0.354 43 M C 0.386 176.560 176.300 -0.210 0.000 1.342 43 M CA -0.253 54.889 55.300 -0.263 0.000 1.117 43 M CB 0.732 33.190 32.600 -0.237 0.000 1.670 43 M HN -0.063 nan 8.290 nan 0.000 0.466 44 K N 1.720 121.938 120.400 -0.302 0.000 2.276 44 K HA 0.209 4.526 4.320 -0.004 0.000 0.198 44 K C 0.113 176.628 176.600 -0.141 0.000 1.052 44 K CA 0.505 56.695 56.287 -0.163 0.000 0.984 44 K CB 0.366 32.789 32.500 -0.129 0.000 0.836 44 K HN 0.787 nan 8.250 nan 0.000 0.490 45 S N -0.926 114.659 115.700 -0.193 0.000 2.565 45 S HA 0.635 5.103 4.470 -0.004 0.000 0.269 45 S C -1.434 173.138 174.600 -0.048 0.000 1.153 45 S CA -0.995 57.145 58.200 -0.100 0.000 0.835 45 S CB 1.381 64.524 63.200 -0.096 0.000 1.122 45 S HN 0.056 nan 8.310 nan 0.000 0.462 46 F N 1.871 121.736 119.950 -0.142 0.000 2.557 46 F HA 0.685 5.209 4.527 -0.004 0.000 0.316 46 F C -1.347 174.442 175.800 -0.019 0.000 1.141 46 F CA -0.321 57.611 58.000 -0.114 0.000 0.922 46 F CB 1.527 40.447 39.000 -0.135 0.000 1.194 46 F HN 0.792 nan 8.300 nan 0.000 0.443 47 N N 5.891 124.161 118.700 -0.718 0.000 2.284 47 N HA 0.436 5.173 4.740 -0.004 0.000 0.289 47 N C -1.878 173.281 175.510 -0.586 0.000 1.179 47 N CA -0.403 52.324 53.050 -0.539 0.000 0.774 47 N CB 2.806 41.109 38.487 -0.307 0.000 1.548 47 N HN 0.780 nan 8.380 nan 0.000 0.473 48 W N -0.231 120.755 121.300 -0.524 0.000 3.025 48 W HA 0.758 5.416 4.660 -0.002 0.000 0.343 48 W C -1.166 175.185 176.519 -0.280 0.000 1.246 48 W CA -0.884 56.210 57.345 -0.418 0.000 1.178 48 W CB 0.856 30.152 29.460 -0.274 0.000 1.463 48 W HN 0.649 nan 8.180 nan 0.000 0.578 49 G N 0.476 109.088 108.800 -0.315 0.000 2.488 49 G HA2 0.569 4.526 3.960 -0.004 0.000 0.301 49 G HA3 0.569 4.526 3.960 -0.004 0.000 0.301 49 G C -1.422 173.342 174.900 -0.226 0.000 1.339 49 G CA -0.137 44.659 45.100 -0.506 0.000 0.803 49 G HN 0.880 nan 8.290 nan 0.000 0.482 50 T N -1.884 112.519 114.554 -0.252 0.000 2.924 50 T HA 0.562 4.909 4.350 -0.004 0.000 0.291 50 T C -0.505 174.122 174.700 -0.122 0.000 1.045 50 T CA -0.446 61.525 62.100 -0.214 0.000 1.015 50 T CB 1.994 70.713 68.868 -0.249 0.000 1.103 50 T HN 0.636 nan 8.240 nan 0.000 0.496 51 D N 0.731 121.096 120.400 -0.059 0.000 2.662 51 D HA -0.069 4.569 4.640 -0.004 0.000 0.233 51 D C 0.737 177.018 176.300 -0.033 0.000 1.129 51 D CA 0.149 54.136 54.000 -0.021 0.000 0.851 51 D CB 0.163 40.979 40.800 0.026 0.000 1.152 51 D HN 0.576 nan 8.370 nan 0.000 0.507 52 L N 3.227 124.427 121.223 -0.038 0.000 2.509 52 L HA 0.174 4.511 4.340 -0.004 0.000 0.222 52 L C 1.872 178.729 176.870 -0.021 0.000 1.123 52 L CA 0.412 55.228 54.840 -0.040 0.000 0.856 52 L CB -0.294 41.735 42.059 -0.050 0.000 0.985 52 L HN 0.808 nan 8.230 nan 0.000 0.456 53 G N 0.142 108.936 108.800 -0.009 0.000 2.198 53 G HA2 -0.318 3.640 3.960 -0.004 0.000 0.257 53 G HA3 -0.318 3.640 3.960 -0.004 0.000 0.257 53 G C 0.593 175.491 174.900 -0.003 0.000 1.042 53 G CA 0.477 45.577 45.100 -0.001 0.000 0.791 53 G HN 0.349 nan 8.290 nan 0.000 0.502 54 M N -0.539 119.057 119.600 -0.007 0.000 2.371 54 M HA 0.230 4.707 4.480 -0.004 0.000 0.246 54 M C 0.663 176.961 176.300 -0.004 0.000 1.103 54 M CA 0.397 55.692 55.300 -0.008 0.000 1.010 54 M CB 0.352 32.943 32.600 -0.014 0.000 1.457 54 M HN 0.194 nan 8.290 nan 0.000 0.486 55 E N 0.510 120.710 120.200 -0.000 0.000 2.232 55 E HA 0.271 4.619 4.350 -0.004 0.000 0.264 55 E C -0.541 176.063 176.600 0.007 0.000 0.973 55 E CA -0.394 56.008 56.400 0.003 0.000 0.849 55 E CB 1.565 31.267 29.700 0.005 0.000 1.198 55 E HN -0.117 nan 8.360 nan 0.000 0.407 56 S N 0.378 116.082 115.700 0.007 0.000 2.642 56 S HA -0.036 4.432 4.470 -0.004 0.000 0.308 56 S C 1.132 175.740 174.600 0.014 0.000 1.255 56 S CA 0.413 58.618 58.200 0.009 0.000 1.057 56 S CB 0.280 63.485 63.200 0.008 0.000 0.785 56 S HN 0.581 nan 8.310 nan 0.000 0.500 57 A N 4.210 127.038 122.820 0.014 0.000 2.121 57 A HA -0.074 4.243 4.320 -0.004 0.000 0.218 57 A C 2.044 179.642 177.584 0.023 0.000 1.154 57 A CA 1.333 53.381 52.037 0.018 0.000 0.679 57 A CB -0.328 18.682 19.000 0.016 0.000 0.795 57 A HN 0.948 nan 8.150 nan 0.000 0.458 58 E N -0.319 119.894 120.200 0.021 0.000 2.371 58 E HA -0.071 4.276 4.350 -0.004 0.000 0.194 58 E C 1.388 178.010 176.600 0.035 0.000 1.012 58 E CA 0.426 56.841 56.400 0.025 0.000 0.860 58 E CB -0.417 29.295 29.700 0.019 0.000 0.811 58 E HN 0.365 nan 8.360 nan 0.000 0.502 59 L N 3.208 124.451 121.223 0.033 0.000 2.201 59 L HA -0.120 4.217 4.340 -0.004 0.000 0.212 59 L C 2.109 179.014 176.870 0.057 0.000 1.105 59 L CA 1.636 56.498 54.840 0.036 0.000 0.775 59 L CB -1.098 40.975 42.059 0.023 0.000 0.913 59 L HN 0.363 nan 8.230 nan 0.000 0.440 60 N N 0.343 119.085 118.700 0.071 0.000 2.515 60 N HA -0.161 4.576 4.740 -0.004 0.000 0.185 60 N C 0.023 175.652 175.510 0.198 0.000 1.109 60 N CA 0.086 53.207 53.050 0.118 0.000 0.903 60 N CB -0.059 38.492 38.487 0.107 0.000 0.969 60 N HN 0.270 nan 8.380 nan 0.000 0.450 61 R N -0.205 120.374 120.500 0.131 0.000 3.416 61 R HA -0.183 4.154 4.340 -0.004 0.000 0.263 61 R C 1.013 177.324 176.300 0.018 0.000 1.053 61 R CA 0.719 56.889 56.100 0.118 0.000 0.705 61 R CB -2.531 27.890 30.300 0.200 0.000 1.124 61 R HN 0.593 nan 8.270 nan 0.000 0.444 62 G N -1.309 107.484 108.800 -0.012 0.000 2.253 62 G HA2 -0.386 3.571 3.960 -0.004 0.000 0.251 62 G HA3 -0.386 3.571 3.960 -0.004 0.000 0.251 62 G C 0.071 174.884 174.900 -0.145 0.000 0.998 62 G CA 0.441 45.469 45.100 -0.119 0.000 0.621 62 G HN 0.423 nan 8.290 nan 0.000 0.524 63 Y N 1.771 122.095 120.300 0.040 0.000 2.402 63 Y HA 0.393 4.940 4.550 -0.005 0.000 0.333 63 Y C 2.059 178.015 175.900 0.092 0.000 1.076 63 Y CA 0.817 58.951 58.100 0.057 0.000 1.299 63 Y CB 1.262 39.750 38.460 0.048 0.000 1.197 63 Y HN 0.213 nan 8.280 nan 0.000 0.517 64 T N -1.896 112.834 114.554 0.292 0.000 3.000 64 T HA 0.167 4.514 4.350 -0.004 0.000 0.248 64 T C 0.211 175.090 174.700 0.299 0.000 1.034 64 T CA 0.215 62.502 62.100 0.310 0.000 1.060 64 T CB 0.023 69.156 68.868 0.442 0.000 0.983 64 T HN 0.567 nan 8.240 nan 0.000 0.482 65 H N 0.561 119.732 119.070 0.168 0.000 2.622 65 H HA 0.726 5.280 4.556 -0.003 0.000 0.363 65 H C -1.103 174.158 175.328 -0.112 0.000 1.151 65 H CA -1.043 55.035 56.048 0.051 0.000 1.184 65 H CB 2.200 32.064 29.762 0.171 0.000 1.643 65 H HN 0.388 nan 8.280 nan 0.000 0.531 66 A N 3.023 125.708 122.820 -0.225 0.000 2.356 66 A HA 0.634 4.951 4.320 -0.004 0.000 0.310 66 A C -1.557 175.784 177.584 -0.405 0.000 1.075 66 A CA -0.580 51.337 52.037 -0.199 0.000 0.746 66 A CB 0.709 19.655 19.000 -0.089 0.000 1.221 66 A HN 0.500 nan 8.150 nan 0.000 0.443 67 F N 0.834 120.900 119.950 0.194 0.000 2.518 67 F HA 0.462 4.987 4.527 -0.003 0.000 0.323 67 F C 0.325 176.123 175.800 -0.004 0.000 1.129 67 F CA -0.198 57.864 58.000 0.104 0.000 0.920 67 F CB 2.337 41.517 39.000 0.299 0.000 1.160 67 F HN 0.556 nan 8.300 nan 0.000 0.440 68 E N 2.164 122.338 120.200 -0.044 0.000 2.155 68 E HA 0.458 4.805 4.350 -0.004 0.000 0.264 68 E C -1.127 175.456 176.600 -0.029 0.000 0.886 68 E CA -0.640 55.730 56.400 -0.050 0.000 0.752 68 E CB 1.948 31.576 29.700 -0.119 0.000 1.133 68 E HN 0.448 nan 8.360 nan 0.000 0.414 69 S N 1.852 117.602 115.700 0.084 0.000 2.454 69 S HA 0.428 4.896 4.470 -0.004 0.000 0.306 69 S C -0.278 174.155 174.600 -0.279 0.000 1.100 69 S CA -0.683 57.489 58.200 -0.047 0.000 1.087 69 S CB 1.732 64.941 63.200 0.014 0.000 1.019 69 S HN 0.316 nan 8.310 nan 0.000 0.480 70 T N 3.574 117.819 114.554 -0.514 0.000 2.823 70 T HA 0.694 5.042 4.350 -0.004 0.000 0.279 70 T C -0.846 173.393 174.700 -0.769 0.000 0.998 70 T CA -0.245 61.594 62.100 -0.434 0.000 0.994 70 T CB 0.294 69.019 68.868 -0.238 0.000 0.960 70 T HN 0.387 nan 8.240 nan 0.000 0.448 71 F N 0.213 120.090 119.950 -0.121 0.000 2.654 71 F HA 0.454 4.978 4.527 -0.005 0.000 0.334 71 F C 1.380 177.141 175.800 -0.066 0.000 1.078 71 F CA -1.048 56.892 58.000 -0.100 0.000 0.986 71 F CB 1.545 40.465 39.000 -0.133 0.000 1.362 71 F HN 0.526 nan 8.300 nan 0.000 0.498 72 E N -0.055 120.240 120.200 0.158 0.000 2.481 72 E HA 0.171 4.518 4.350 -0.004 0.000 0.198 72 E C -0.475 176.201 176.600 0.126 0.000 1.027 72 E CA 0.161 56.625 56.400 0.107 0.000 0.900 72 E CB 0.648 30.396 29.700 0.080 0.000 0.993 72 E HN 0.522 nan 8.360 nan 0.000 0.482 73 S N -1.261 114.504 115.700 0.109 0.000 2.595 73 S HA 0.261 4.728 4.470 -0.004 0.000 0.270 73 S C 0.154 174.732 174.600 -0.035 0.000 1.145 73 S CA -0.925 57.327 58.200 0.087 0.000 0.825 73 S CB 1.609 64.863 63.200 0.090 0.000 1.107 73 S HN -0.105 nan 8.310 nan 0.000 0.461 74 K N 1.031 121.391 120.400 -0.066 0.000 2.063 74 K HA -0.108 4.210 4.320 -0.004 0.000 0.208 74 K C 2.339 178.871 176.600 -0.113 0.000 1.048 74 K CA 1.761 57.963 56.287 -0.142 0.000 0.928 74 K CB -0.458 31.997 32.500 -0.074 0.000 0.713 74 K HN 0.662 nan 8.250 nan 0.000 0.442 75 S N 0.393 116.067 115.700 -0.043 0.000 2.399 75 S HA -0.111 4.356 4.470 -0.004 0.000 0.231 75 S C 2.082 176.649 174.600 -0.056 0.000 1.022 75 S CA 1.433 59.611 58.200 -0.036 0.000 0.983 75 S CB -0.412 62.789 63.200 0.003 0.000 0.803 75 S HN 0.424 nan 8.310 nan 0.000 0.480 76 G N 1.319 110.090 108.800 -0.048 0.000 2.394 76 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.215 76 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.215 76 G C 1.364 176.104 174.900 -0.266 0.000 1.165 76 G CA 0.895 45.982 45.100 -0.022 0.000 0.784 76 G HN 0.525 nan 8.290 nan 0.000 0.535 77 L N 0.368 121.256 121.223 -0.557 0.000 2.056 77 L HA 0.022 4.359 4.340 -0.004 0.000 0.207 77 L C 2.679 179.270 176.870 -0.465 0.000 1.078 77 L CA 2.251 56.480 54.840 -1.018 0.000 0.749 77 L CB -0.619 40.957 42.059 -0.804 0.000 0.901 77 L HN 0.262 nan 8.230 nan 0.000 0.433 78 Q N 0.140 119.783 119.800 -0.261 0.000 2.084 78 Q HA -0.256 4.081 4.340 -0.004 0.000 0.202 78 Q C 2.226 178.162 176.000 -0.106 0.000 0.978 78 Q CA 2.122 57.836 55.803 -0.147 0.000 0.844 78 Q CB -0.300 28.379 28.738 -0.097 0.000 0.898 78 Q HN 0.684 nan 8.270 nan 0.000 0.426 79 E N -1.375 118.773 120.200 -0.087 0.000 2.058 79 E HA -0.257 4.091 4.350 -0.004 0.000 0.194 79 E C 1.797 178.387 176.600 -0.016 0.000 0.997 79 E CA 1.324 57.703 56.400 -0.036 0.000 0.801 79 E CB -0.351 29.349 29.700 -0.000 0.000 0.746 79 E HN 0.564 nan 8.360 nan 0.000 0.450 80 Y N 0.979 121.175 120.300 -0.173 0.000 2.128 80 Y HA -0.216 4.333 4.550 -0.003 0.000 0.284 80 Y C 1.907 177.721 175.900 -0.145 0.000 1.154 80 Y CA 1.754 59.772 58.100 -0.137 0.000 1.149 80 Y CB -0.206 38.106 38.460 -0.246 0.000 0.976 80 Y HN 0.033 nan 8.280 nan 0.000 0.505 81 L N -0.159 120.982 121.223 -0.137 0.000 2.201 81 L HA -0.183 4.155 4.340 -0.004 0.000 0.212 81 L C 1.300 178.071 176.870 -0.166 0.000 1.105 81 L CA 1.322 56.053 54.840 -0.182 0.000 0.775 81 L CB -0.389 41.609 42.059 -0.101 0.000 0.913 81 L HN 0.219 nan 8.230 nan 0.000 0.440 82 D N -0.722 119.602 120.400 -0.126 0.000 2.349 82 D HA 0.026 4.663 4.640 -0.004 0.000 0.214 82 D C 0.991 177.235 176.300 -0.094 0.000 1.063 82 D CA 0.206 54.151 54.000 -0.092 0.000 0.847 82 D CB 0.247 41.010 40.800 -0.062 0.000 0.933 82 D HN 0.233 nan 8.370 nan 0.000 0.513 83 S N -0.193 115.429 115.700 -0.130 0.000 2.580 83 S HA 0.417 4.885 4.470 -0.004 0.000 0.274 83 S C 1.407 175.947 174.600 -0.100 0.000 1.329 83 S CA -0.259 57.877 58.200 -0.105 0.000 1.036 83 S CB 2.144 65.274 63.200 -0.117 0.000 0.919 83 S HN 0.057 nan 8.310 nan 0.000 0.515 84 A N 2.744 125.526 122.820 -0.063 0.000 1.969 84 A HA 0.215 4.533 4.320 -0.004 0.000 0.218 84 A C 2.338 179.894 177.584 -0.046 0.000 1.169 84 A CA 1.429 53.437 52.037 -0.048 0.000 0.635 84 A CB -1.482 17.500 19.000 -0.031 0.000 0.810 84 A HN 1.324 nan 8.150 nan 0.000 0.445 85 A N -0.391 122.398 122.820 -0.052 0.000 1.902 85 A HA -0.019 4.298 4.320 -0.004 0.000 0.217 85 A C 2.113 179.667 177.584 -0.048 0.000 1.181 85 A CA 1.673 53.685 52.037 -0.041 0.000 0.623 85 A CB -0.574 18.400 19.000 -0.043 0.000 0.818 85 A HN 0.653 nan 8.150 nan 0.000 0.443 86 L N -0.212 120.932 121.223 -0.131 0.000 2.046 86 L HA -0.037 4.300 4.340 -0.004 0.000 0.208 86 L C 2.668 179.511 176.870 -0.045 0.000 1.077 86 L CA 2.169 56.914 54.840 -0.158 0.000 0.747 86 L CB -0.768 41.026 42.059 -0.441 0.000 0.896 86 L HN 0.333 nan 8.230 nan 0.000 0.432 87 A N -0.461 122.318 122.820 -0.069 0.000 1.940 87 A HA -0.145 4.173 4.320 -0.004 0.000 0.219 87 A C 2.433 180.004 177.584 -0.020 0.000 1.176 87 A CA 1.917 53.926 52.037 -0.048 0.000 0.631 87 A CB -1.156 17.813 19.000 -0.051 0.000 0.814 87 A HN 0.587 nan 8.150 nan 0.000 0.446 88 A N -1.417 121.406 122.820 0.005 0.000 1.930 88 A HA 0.029 4.347 4.320 -0.004 0.000 0.217 88 A C 2.060 179.681 177.584 0.062 0.000 1.175 88 A CA 1.395 53.447 52.037 0.025 0.000 0.627 88 A CB -0.640 18.377 19.000 0.030 0.000 0.815 88 A HN 0.730 nan 8.150 nan 0.000 0.443 89 F N 0.868 120.776 119.950 -0.069 0.000 2.146 89 F HA 0.015 4.540 4.527 -0.003 0.000 0.298 89 F C 2.408 178.171 175.800 -0.061 0.000 1.096 89 F CA 1.327 59.280 58.000 -0.078 0.000 1.275 89 F CB -0.162 38.728 39.000 -0.183 0.000 1.008 89 F HN 0.234 nan 8.300 nan 0.000 0.480 90 A N -0.004 122.684 122.820 -0.219 0.000 1.969 90 A HA -0.203 4.114 4.320 -0.004 0.000 0.218 90 A C 2.190 179.635 177.584 -0.233 0.000 1.169 90 A CA 1.601 53.474 52.037 -0.274 0.000 0.635 90 A CB -0.981 17.960 19.000 -0.098 0.000 0.810 90 A HN 0.593 nan 8.150 nan 0.000 0.445 91 E N -0.624 119.489 120.200 -0.145 0.000 2.085 91 E HA -0.176 4.171 4.350 -0.004 0.000 0.194 91 E C 1.886 178.416 176.600 -0.116 0.000 0.994 91 E CA 1.265 57.604 56.400 -0.102 0.000 0.801 91 E CB -0.280 29.389 29.700 -0.052 0.000 0.743 91 E HN 0.553 nan 8.360 nan 0.000 0.453 92 G N -0.698 108.030 108.800 -0.120 0.000 2.656 92 G HA2 -0.122 3.836 3.960 -0.004 0.000 0.211 92 G HA3 -0.122 3.836 3.960 -0.004 0.000 0.211 92 G C 1.194 175.864 174.900 -0.382 0.000 1.137 92 G CA -0.148 44.919 45.100 -0.056 0.000 0.802 92 G HN 0.313 nan 8.290 nan 0.000 0.527 93 F N 0.425 119.856 119.950 -0.865 0.000 2.179 93 F HA 0.151 4.675 4.527 -0.005 0.000 0.292 93 F C 2.276 177.666 175.800 -0.683 0.000 1.089 93 F CA 0.292 57.559 58.000 -1.222 0.000 1.295 93 F CB 0.188 38.212 39.000 -1.626 0.000 1.041 93 F HN -0.008 nan 8.300 nan 0.000 0.487 94 L N 1.241 122.132 121.223 -0.553 0.000 2.042 94 L HA -0.112 4.225 4.340 -0.004 0.000 0.210 94 L C -0.853 175.779 176.870 -0.397 0.000 1.076 94 L CA 1.978 56.533 54.840 -0.474 0.000 0.749 94 L CB -2.149 39.755 42.059 -0.258 0.000 0.893 94 L HN 0.048 nan 8.230 nan 0.000 0.432 95 P HA -0.070 nan 4.420 nan 0.000 0.234 95 P C 1.335 178.513 177.300 -0.202 0.000 1.167 95 P CA 1.130 64.106 63.100 -0.206 0.000 0.763 95 P CB -0.330 31.285 31.700 -0.142 0.000 0.835 96 T N -3.950 110.428 114.554 -0.293 0.000 3.088 96 T HA 0.079 4.426 4.350 -0.004 0.000 0.259 96 T C 0.664 175.269 174.700 -0.159 0.000 1.122 96 T CA 0.191 62.186 62.100 -0.174 0.000 1.095 96 T CB -0.631 68.148 68.868 -0.148 0.000 0.930 96 T HN -0.023 nan 8.240 nan 0.000 0.508 97 L N 2.521 123.552 121.223 -0.321 0.000 2.305 97 L HA 0.399 4.736 4.340 -0.004 0.000 0.281 97 L C 1.483 178.227 176.870 -0.211 0.000 1.085 97 L CA -0.563 54.067 54.840 -0.350 0.000 0.813 97 L CB 1.481 43.273 42.059 -0.446 0.000 1.157 97 L HN 0.261 nan 8.230 nan 0.000 0.436 98 S N 1.122 116.712 115.700 -0.184 0.000 2.483 98 S HA 0.134 4.601 4.470 -0.004 0.000 0.221 98 S C 0.508 175.016 174.600 -0.154 0.000 1.030 98 S CA -0.260 57.859 58.200 -0.135 0.000 0.925 98 S CB 0.326 63.466 63.200 -0.100 0.000 0.795 98 S HN 0.709 nan 8.310 nan 0.000 0.511 99 Q N 0.396 120.077 119.800 -0.198 0.000 2.397 99 Q HA 0.663 5.000 4.340 -0.004 0.000 0.275 99 Q C -1.238 174.752 176.000 -0.018 0.000 1.090 99 Q CA -0.688 55.003 55.803 -0.186 0.000 0.809 99 Q CB 2.657 31.081 28.738 -0.524 0.000 1.362 99 Q HN 0.367 nan 8.270 nan 0.000 0.431 100 R N 1.929 122.525 120.500 0.160 0.000 2.515 100 R HA 0.492 4.830 4.340 -0.004 0.000 0.278 100 R C -2.274 174.162 176.300 0.225 0.000 1.107 100 R CA -0.641 55.573 56.100 0.190 0.000 0.945 100 R CB 1.188 31.507 30.300 0.032 0.000 1.219 100 R HN 0.478 nan 8.270 nan 0.000 0.434 101 L N 5.138 126.449 121.223 0.147 0.000 2.439 101 L HA 0.596 4.933 4.340 -0.004 0.000 0.270 101 L C -1.882 174.987 176.870 -0.000 0.000 0.972 101 L CA -0.761 54.078 54.840 -0.003 0.000 0.836 101 L CB 2.040 43.920 42.059 -0.299 0.000 1.255 101 L HN 0.476 nan 8.230 nan 0.000 0.404 102 V N 6.440 126.377 119.914 0.039 0.000 2.555 102 V HA 0.635 4.753 4.120 -0.004 0.000 0.302 102 V C -0.286 175.848 176.094 0.067 0.000 1.038 102 V CA -0.538 61.795 62.300 0.054 0.000 0.887 102 V CB 1.951 33.851 31.823 0.127 0.000 0.991 102 V HN 0.780 nan 8.190 nan 0.000 0.434 103 I N 2.940 123.564 120.570 0.089 0.000 2.656 103 I HA 0.561 4.729 4.170 -0.004 0.000 0.292 103 I C -1.647 174.629 176.117 0.265 0.000 1.144 103 I CA -0.315 61.081 61.300 0.160 0.000 1.038 103 I CB 2.275 40.346 38.000 0.119 0.000 1.244 103 I HN 0.568 nan 8.210 nan 0.000 0.420 104 D N 7.283 127.830 120.400 0.246 0.000 2.350 104 D HA 0.569 5.207 4.640 -0.004 0.000 0.245 104 D C -1.575 174.843 176.300 0.196 0.000 1.036 104 D CA 0.262 54.343 54.000 0.135 0.000 0.848 104 D CB 1.843 42.676 40.800 0.055 0.000 1.307 104 D HN 0.480 nan 8.370 nan 0.000 0.469 105 Y N -1.810 118.435 120.300 -0.092 0.000 2.604 105 Y HA 0.489 5.036 4.550 -0.004 0.000 0.331 105 Y C -1.014 174.746 175.900 -0.235 0.000 1.158 105 Y CA -1.549 56.471 58.100 -0.133 0.000 1.056 105 Y CB 0.463 38.893 38.460 -0.050 0.000 1.330 105 Y HN 0.107 nan 8.280 nan 0.000 0.457 106 F N 2.263 122.107 119.950 -0.176 0.000 2.506 106 F HA 0.242 4.767 4.527 -0.004 0.000 0.351 106 F C 0.548 176.146 175.800 -0.337 0.000 1.136 106 F CA -0.129 57.627 58.000 -0.406 0.000 1.298 106 F CB 0.644 39.129 39.000 -0.858 0.000 1.145 106 F HN 0.405 nan 8.300 nan 0.000 0.593 107 L N 5.188 126.412 121.223 0.002 0.000 2.389 107 L HA 0.159 4.497 4.340 -0.004 0.000 0.265 107 L C -0.457 176.470 176.870 0.094 0.000 1.167 107 L CA -0.455 54.426 54.840 0.069 0.000 1.045 107 L CB -0.835 41.260 42.059 0.059 0.000 1.351 107 L HN 0.519 nan 8.230 nan 0.000 0.419 108 Y N 0.000 120.408 120.300 0.180 0.000 2.660 108 Y HA 0.000 4.548 4.550 -0.004 0.000 0.201 108 Y CA 0.000 58.160 58.100 0.100 0.000 1.940 108 Y CB 0.000 38.513 38.460 0.088 0.000 1.050 108 Y HN 0.000 nan 8.280 nan 0.000 0.758