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 1sd7_1_A DATA FIRST_RESID 5 DATA SEQUENCE TYEISSAEWE VXNIIWXKKY ASANNIIEEI QXQKDWSPKT IRTLITRLYK DATA SEQUENCE KGFIDRKKDN KIFQYYSLVE ESDIKYKTSK NFINKVYKGG FNSLVLNFVE DATA SEQUENCE KEDLSQDEIE ELRNILNKK 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.817 174.700 0.196 0.000 1.109 5 T CA 0.000 62.138 62.100 0.063 0.000 1.349 5 T CB 0.000 68.875 68.868 0.012 0.000 0.612 6 Y N 1.383 121.726 120.300 0.071 0.000 2.388 6 Y HA 0.667 5.217 4.550 -0.000 0.000 0.225 6 Y C -1.630 174.345 175.900 0.124 0.000 1.939 6 Y CA -0.356 57.794 58.100 0.083 0.000 0.982 6 Y CB 0.574 39.075 38.460 0.068 0.000 3.406 6 Y HN 0.396 nan 8.280 nan 0.000 0.294 7 E N 1.717 121.828 120.200 -0.149 0.000 2.422 7 E HA 0.339 4.689 4.350 -0.001 0.000 0.289 7 E C -1.619 174.796 176.600 -0.308 0.000 0.985 7 E CA -0.517 55.772 56.400 -0.184 0.000 0.812 7 E CB 1.524 31.107 29.700 -0.196 0.000 1.226 7 E HN 0.513 nan 8.360 nan 0.000 0.419 8 I N 2.904 123.258 120.570 -0.360 0.000 2.815 8 I HA -0.012 4.157 4.170 -0.001 0.000 0.291 8 I C 1.040 176.979 176.117 -0.297 0.000 1.209 8 I CA 0.405 61.362 61.300 -0.572 0.000 1.431 8 I CB 0.493 37.758 38.000 -1.225 0.000 1.351 8 I HN 0.616 nan 8.210 nan 0.000 0.585 9 S N 3.125 118.676 115.700 -0.248 0.000 2.730 9 S HA 0.166 4.635 4.470 -0.001 0.000 0.284 9 S C 1.048 175.706 174.600 0.097 0.000 1.153 9 S CA -0.270 57.902 58.200 -0.047 0.000 0.995 9 S CB 1.667 64.823 63.200 -0.075 0.000 1.058 9 S HN 0.660 nan 8.310 nan 0.000 0.552 10 S N 0.279 116.077 115.700 0.163 0.000 2.383 10 S HA -0.103 4.366 4.470 -0.001 0.000 0.229 10 S C 1.886 176.631 174.600 0.241 0.000 1.030 10 S CA 1.426 59.772 58.200 0.243 0.000 1.002 10 S CB -1.154 62.146 63.200 0.168 0.000 0.829 10 S HN 0.951 nan 8.310 nan 0.000 0.467 11 A N 0.466 123.360 122.820 0.124 0.000 2.021 11 A HA 0.121 4.440 4.320 -0.001 0.000 0.216 11 A C 1.875 179.504 177.584 0.075 0.000 1.163 11 A CA 1.018 53.148 52.037 0.156 0.000 0.676 11 A CB -0.366 18.524 19.000 -0.184 0.000 0.818 11 A HN 0.662 nan 8.150 nan 0.000 0.453 12 E N -1.265 118.886 120.200 -0.082 0.000 2.152 12 E HA -0.173 4.177 4.350 -0.001 0.000 0.192 12 E C 1.612 178.077 176.600 -0.224 0.000 0.983 12 E CA 0.827 57.081 56.400 -0.243 0.000 0.818 12 E CB -0.199 29.230 29.700 -0.451 0.000 0.758 12 E HN 0.835 nan 8.360 nan 0.000 0.467 13 W N 1.514 122.760 121.300 -0.089 0.000 2.358 13 W HA -0.188 4.472 4.660 -0.000 0.000 0.303 13 W C 2.393 178.899 176.519 -0.022 0.000 1.208 13 W CA 0.970 58.294 57.345 -0.036 0.000 1.274 13 W CB 0.050 29.524 29.460 0.023 0.000 1.138 13 W HN 0.096 nan 8.180 nan 0.000 0.515 14 E N 0.180 120.535 120.200 0.258 0.000 2.005 14 E HA -0.177 4.173 4.350 -0.001 0.000 0.198 14 E C 1.136 177.778 176.600 0.070 0.000 1.010 14 E CA 1.514 58.014 56.400 0.168 0.000 0.825 14 E CB -0.840 28.988 29.700 0.213 0.000 0.769 14 E HN -0.193 nan 8.360 nan 0.000 0.456 18 I N 1.742 122.332 120.570 0.033 0.000 2.406 18 I HA 0.019 4.189 4.170 -0.001 0.000 0.249 18 I C 2.069 178.198 176.117 0.020 0.000 1.122 18 I CA 0.880 62.199 61.300 0.032 0.000 1.431 18 I CB 0.048 38.050 38.000 0.003 0.000 1.087 18 I HN 0.057 nan 8.210 nan 0.000 0.424 19 I N -0.579 119.944 120.570 -0.078 0.000 2.394 19 I HA -0.192 3.978 4.170 -0.001 0.000 0.251 19 I C 1.162 177.279 176.117 0.001 0.000 1.136 19 I CA 0.634 61.880 61.300 -0.089 0.000 1.425 19 I CB -0.163 37.698 38.000 -0.231 0.000 1.079 19 I HN 0.231 nan 8.210 nan 0.000 0.425 23 K N -0.607 119.845 120.400 0.088 0.000 4.353 23 K HA -0.270 4.049 4.320 -0.001 0.000 0.365 23 K C -0.638 175.865 176.600 -0.161 0.000 0.624 23 K CA 2.215 58.500 56.287 -0.003 0.000 1.576 23 K CB -0.843 31.673 32.500 0.026 0.000 1.301 23 K HN 0.174 nan 8.250 nan 0.000 0.524 24 Y N -0.845 119.524 120.300 0.115 0.000 2.362 24 Y HA 0.607 5.157 4.550 -0.001 0.000 0.326 24 Y C -0.515 175.448 175.900 0.106 0.000 1.083 24 Y CA -0.356 57.812 58.100 0.114 0.000 1.073 24 Y CB 2.490 40.981 38.460 0.051 0.000 1.211 24 Y HN 0.203 nan 8.280 nan 0.000 0.433 25 A N 1.656 124.651 122.820 0.290 0.000 2.539 25 A HA 0.864 5.184 4.320 -0.001 0.000 0.296 25 A C -0.928 176.807 177.584 0.251 0.000 1.073 25 A CA -0.779 51.384 52.037 0.210 0.000 0.700 25 A CB 1.170 20.252 19.000 0.136 0.000 1.296 25 A HN 0.581 nan 8.150 nan 0.000 0.405 26 S N 0.386 116.204 115.700 0.197 0.000 2.693 26 S HA 0.586 5.055 4.470 -0.001 0.000 0.276 26 S C 1.368 176.080 174.600 0.187 0.000 1.192 26 S CA -0.105 58.232 58.200 0.229 0.000 0.994 26 S CB 1.492 64.788 63.200 0.159 0.000 1.012 26 S HN 1.635 nan 8.310 nan 0.000 0.550 27 A N 1.387 124.335 122.820 0.213 0.000 1.933 27 A HA -0.136 4.183 4.320 -0.001 0.000 0.218 27 A C 1.912 179.532 177.584 0.059 0.000 1.175 27 A CA 1.370 53.459 52.037 0.086 0.000 0.628 27 A CB -0.788 18.286 19.000 0.123 0.000 0.814 27 A HN 0.762 nan 8.150 nan 0.000 0.444 28 N N -0.096 118.652 118.700 0.080 0.000 2.250 28 N HA -0.088 4.652 4.740 -0.001 0.000 0.181 28 N C 1.539 177.078 175.510 0.048 0.000 1.017 28 N CA 1.185 54.269 53.050 0.057 0.000 0.866 28 N CB -0.602 37.919 38.487 0.057 0.000 0.985 28 N HN 0.660 nan 8.380 nan 0.000 0.429 29 N N 0.762 119.498 118.700 0.061 0.000 2.104 29 N HA -0.024 4.716 4.740 -0.001 0.000 0.190 29 N C 1.733 177.265 175.510 0.037 0.000 1.024 29 N CA 0.630 53.712 53.050 0.053 0.000 0.853 29 N CB 0.047 38.578 38.487 0.074 0.000 1.008 29 N HN 0.164 nan 8.380 nan 0.000 0.424 30 I N 0.582 121.170 120.570 0.030 0.000 2.315 30 I HA -0.213 3.956 4.170 -0.001 0.000 0.248 30 I C 1.790 177.911 176.117 0.005 0.000 1.117 30 I CA 0.887 62.190 61.300 0.005 0.000 1.404 30 I CB -0.117 37.863 38.000 -0.032 0.000 1.071 30 I HN 0.160 nan 8.210 nan 0.000 0.419 31 I N 0.420 120.999 120.570 0.015 0.000 2.315 31 I HA -0.256 3.913 4.170 -0.001 0.000 0.248 31 I C 2.621 178.744 176.117 0.009 0.000 1.117 31 I CA 1.246 62.559 61.300 0.023 0.000 1.404 31 I CB -0.349 37.670 38.000 0.031 0.000 1.071 31 I HN 0.263 nan 8.210 nan 0.000 0.419 32 E N 1.104 121.310 120.200 0.010 0.000 2.031 32 E HA -0.296 4.054 4.350 -0.001 0.000 0.193 32 E C 2.043 178.635 176.600 -0.012 0.000 0.994 32 E CA 1.622 58.023 56.400 0.002 0.000 0.800 32 E CB 0.079 29.785 29.700 0.011 0.000 0.752 32 E HN 0.343 nan 8.360 nan 0.000 0.447 33 E N 0.450 120.645 120.200 -0.009 0.000 2.077 33 E HA -0.117 4.233 4.350 -0.001 0.000 0.193 33 E C 2.016 178.586 176.600 -0.050 0.000 0.989 33 E CA 0.968 57.356 56.400 -0.019 0.000 0.800 33 E CB -0.074 29.624 29.700 -0.003 0.000 0.746 33 E HN 0.329 nan 8.360 nan 0.000 0.452 34 I N 0.406 120.942 120.570 -0.057 0.000 2.353 34 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 34 I C 1.260 177.270 176.117 -0.179 0.000 1.119 34 I CA 0.592 61.819 61.300 -0.121 0.000 1.417 34 I CB -0.025 37.933 38.000 -0.070 0.000 1.078 34 I HN 0.183 nan 8.210 nan 0.000 0.421 38 K N 1.095 121.241 120.400 -0.423 0.000 2.259 38 K HA 0.368 4.688 4.320 -0.001 0.000 0.249 38 K C -1.208 175.142 176.600 -0.416 0.000 0.942 38 K CA -0.694 55.215 56.287 -0.631 0.000 0.816 38 K CB 1.542 33.121 32.500 -1.533 0.000 1.155 38 K HN -0.065 nan 8.250 nan 0.000 0.428 39 D N 1.829 122.094 120.400 -0.226 0.000 3.085 39 D HA 0.088 4.728 4.640 -0.001 0.000 0.243 39 D C -0.662 175.749 176.300 0.184 0.000 1.232 39 D CA 0.065 54.056 54.000 -0.014 0.000 0.913 39 D CB 0.009 40.828 40.800 0.031 0.000 1.108 39 D HN 0.247 nan 8.370 nan 0.000 0.468 40 W N 1.329 122.626 121.300 -0.005 0.000 2.438 40 W HA 0.271 4.931 4.660 0.000 0.000 0.324 40 W C 1.166 177.680 176.519 -0.008 0.000 1.119 40 W CA -1.571 55.770 57.345 -0.008 0.000 1.221 40 W CB 0.443 29.895 29.460 -0.013 0.000 1.253 40 W HN -0.122 nan 8.180 nan 0.000 0.555 41 S N 2.188 118.011 115.700 0.206 0.000 2.617 41 S HA 0.265 4.735 4.470 -0.001 0.000 0.259 41 S C -1.725 172.936 174.600 0.101 0.000 1.301 41 S CA -0.654 57.613 58.200 0.112 0.000 0.984 41 S CB 1.454 64.693 63.200 0.065 0.000 0.954 41 S HN 0.202 nan 8.310 nan 0.000 0.572 42 P HA 0.041 nan 4.420 nan 0.000 0.218 42 P C 1.501 178.822 177.300 0.036 0.000 1.152 42 P CA 0.770 63.902 63.100 0.053 0.000 0.826 42 P CB 0.036 31.760 31.700 0.040 0.000 0.790 43 K N -0.159 120.256 120.400 0.025 0.000 1.988 43 K HA -0.183 4.137 4.320 -0.001 0.000 0.221 43 K C 1.803 178.399 176.600 -0.007 0.000 1.053 43 K CA 2.629 58.921 56.287 0.008 0.000 0.959 43 K CB -1.041 31.461 32.500 0.003 0.000 0.728 43 K HN -0.026 nan 8.250 nan 0.000 0.447 44 T N 1.887 116.430 114.554 -0.017 0.000 2.653 44 T HA -0.237 4.113 4.350 -0.001 0.000 0.267 44 T C 1.870 176.538 174.700 -0.052 0.000 1.037 44 T CA 2.186 64.247 62.100 -0.065 0.000 1.159 44 T CB -0.321 68.496 68.868 -0.085 0.000 0.859 44 T HN 0.281 nan 8.240 nan 0.000 0.449 45 I N 0.136 120.722 120.570 0.027 0.000 2.315 45 I HA -0.114 4.056 4.170 -0.001 0.000 0.248 45 I C 2.781 178.886 176.117 -0.021 0.000 1.117 45 I CA 1.196 62.525 61.300 0.048 0.000 1.404 45 I CB -0.343 37.722 38.000 0.108 0.000 1.071 45 I HN 0.149 nan 8.210 nan 0.000 0.419 46 R N 0.052 120.540 120.500 -0.020 0.000 2.115 46 R HA -0.075 4.264 4.340 -0.001 0.000 0.226 46 R C 2.282 178.553 176.300 -0.049 0.000 1.100 46 R CA 1.501 57.576 56.100 -0.041 0.000 0.980 46 R CB -0.428 29.868 30.300 -0.006 0.000 0.875 46 R HN 0.286 nan 8.270 nan 0.000 0.445 47 T N 1.656 116.184 114.554 -0.043 0.000 2.788 47 T HA -0.091 4.258 4.350 -0.001 0.000 0.268 47 T C 1.805 176.463 174.700 -0.070 0.000 1.044 47 T CA 1.032 63.104 62.100 -0.047 0.000 1.139 47 T CB -0.079 68.754 68.868 -0.058 0.000 0.867 47 T HN 0.136 nan 8.240 nan 0.000 0.454 48 L N 0.074 121.241 121.223 -0.095 0.000 2.093 48 L HA 0.021 4.361 4.340 -0.001 0.000 0.208 48 L C 2.335 179.125 176.870 -0.133 0.000 1.085 48 L CA 1.052 55.820 54.840 -0.119 0.000 0.755 48 L CB -0.439 41.551 42.059 -0.115 0.000 0.904 48 L HN 0.281 nan 8.230 nan 0.000 0.435 49 I N -0.949 119.526 120.570 -0.158 0.000 2.353 49 I HA -0.215 3.954 4.170 -0.001 0.000 0.248 49 I C 2.438 178.469 176.117 -0.144 0.000 1.119 49 I CA 1.159 62.299 61.300 -0.266 0.000 1.417 49 I CB -0.390 37.342 38.000 -0.447 0.000 1.078 49 I HN 0.217 nan 8.210 nan 0.000 0.421 50 T N 0.165 114.689 114.554 -0.049 0.000 2.708 50 T HA -0.182 4.167 4.350 -0.001 0.000 0.266 50 T C 2.059 176.825 174.700 0.110 0.000 1.037 50 T CA 1.280 63.427 62.100 0.078 0.000 1.146 50 T CB -0.194 68.712 68.868 0.064 0.000 0.865 50 T HN 0.090 nan 8.240 nan 0.000 0.435 51 R N 0.704 121.219 120.500 0.025 0.000 2.081 51 R HA 0.049 4.388 4.340 -0.001 0.000 0.235 51 R C 2.147 178.458 176.300 0.018 0.000 1.131 51 R CA 0.929 57.035 56.100 0.010 0.000 0.960 51 R CB -1.060 29.217 30.300 -0.038 0.000 0.856 51 R HN 0.207 nan 8.270 nan 0.000 0.436 52 L N -0.411 120.800 121.223 -0.020 0.000 2.131 52 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 52 L C 1.923 178.873 176.870 0.133 0.000 1.092 52 L CA 1.632 56.463 54.840 -0.015 0.000 0.759 52 L CB -1.124 40.861 42.059 -0.124 0.000 0.903 52 L HN 0.244 nan 8.230 nan 0.000 0.435 53 Y N 0.624 120.925 120.300 0.002 0.000 2.184 53 Y HA -0.190 4.359 4.550 -0.001 0.000 0.290 53 Y C 2.366 178.287 175.900 0.035 0.000 1.129 53 Y CA 1.470 59.593 58.100 0.038 0.000 1.144 53 Y CB -0.040 38.474 38.460 0.090 0.000 0.995 53 Y HN 0.016 nan 8.280 nan 0.000 0.513 54 K N 0.771 121.153 120.400 -0.031 0.000 2.209 54 K HA -0.129 4.191 4.320 -0.001 0.000 0.204 54 K C 1.529 178.075 176.600 -0.089 0.000 1.048 54 K CA 1.476 57.693 56.287 -0.117 0.000 0.940 54 K CB -0.257 32.236 32.500 -0.011 0.000 0.729 54 K HN 0.462 nan 8.250 nan 0.000 0.451 55 K N -0.761 119.643 120.400 0.006 0.000 2.404 55 K HA 0.103 4.423 4.320 -0.001 0.000 0.194 55 K C 0.947 177.546 176.600 -0.001 0.000 1.023 55 K CA 0.521 56.845 56.287 0.060 0.000 1.094 55 K CB 0.619 33.248 32.500 0.215 0.000 0.841 55 K HN 0.262 nan 8.250 nan 0.000 0.523 56 G N 1.021 109.783 108.800 -0.064 0.000 2.213 56 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.236 56 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.236 56 G C 0.759 175.573 174.900 -0.144 0.000 0.991 56 G CA -0.052 44.955 45.100 -0.155 0.000 0.629 56 G HN 0.242 nan 8.290 nan 0.000 0.517 57 F N 1.389 121.281 119.950 -0.097 0.000 2.236 57 F HA 0.163 4.690 4.527 -0.000 0.000 0.302 57 F C 1.863 177.595 175.800 -0.114 0.000 1.073 57 F CA 1.924 59.864 58.000 -0.101 0.000 1.336 57 F CB -0.096 38.815 39.000 -0.148 0.000 1.040 57 F HN 0.604 nan 8.300 nan 0.000 0.507 58 I N -4.902 115.710 120.570 0.071 0.000 3.279 58 I HA 0.605 4.774 4.170 -0.001 0.000 0.315 58 I C -1.256 174.865 176.117 0.006 0.000 1.187 58 I CA -1.033 60.247 61.300 -0.034 0.000 0.953 58 I CB 2.356 40.367 38.000 0.019 0.000 1.279 58 I HN -0.416 nan 8.210 nan 0.000 0.465 59 D N 0.769 120.971 120.400 -0.330 0.000 2.559 59 D HA 0.509 5.149 4.640 -0.001 0.000 0.250 59 D C -1.472 174.629 176.300 -0.332 0.000 1.135 59 D CA -0.512 53.349 54.000 -0.232 0.000 0.955 59 D CB 2.610 43.121 40.800 -0.481 0.000 1.442 59 D HN 0.695 nan 8.370 nan 0.000 0.471 60 R N 1.021 121.368 120.500 -0.255 0.000 2.435 60 R HA 0.460 4.800 4.340 -0.001 0.000 0.308 60 R C -0.371 175.741 176.300 -0.314 0.000 0.975 60 R CA -0.909 54.802 56.100 -0.648 0.000 0.867 60 R CB 1.869 31.116 30.300 -1.756 0.000 1.171 60 R HN 0.134 nan 8.270 nan 0.000 0.470 61 K N 2.633 123.004 120.400 -0.048 0.000 2.098 61 K HA 0.234 4.553 4.320 -0.001 0.000 0.261 61 K C -0.776 175.809 176.600 -0.026 0.000 0.987 61 K CA -0.410 55.831 56.287 -0.077 0.000 0.916 61 K CB 1.464 33.804 32.500 -0.266 0.000 1.039 61 K HN 0.564 nan 8.250 nan 0.000 0.455 62 K N 0.277 120.706 120.400 0.048 0.000 2.328 62 K HA 0.217 4.536 4.320 -0.001 0.000 0.305 62 K C -1.585 175.015 176.600 0.000 0.000 0.963 62 K CA 0.109 56.463 56.287 0.112 0.000 0.930 62 K CB 0.591 33.223 32.500 0.219 0.000 3.478 62 K HN 0.644 nan 8.250 nan 0.000 1.191 63 D N 0.326 120.728 120.400 0.003 0.000 3.244 63 D HA -0.084 4.556 4.640 -0.001 0.000 0.195 63 D C -0.917 175.365 176.300 -0.029 0.000 1.032 63 D CA 0.764 54.749 54.000 -0.024 0.000 0.949 63 D CB -1.259 39.513 40.800 -0.047 0.000 0.805 63 D HN 0.678 nan 8.370 nan 0.000 0.398 64 N N 0.780 119.461 118.700 -0.032 0.000 3.417 64 N HA -0.246 4.494 4.740 -0.001 0.000 0.217 64 N C 1.370 176.852 175.510 -0.047 0.000 0.446 64 N CA 1.541 54.567 53.050 -0.040 0.000 2.117 64 N CB -1.267 37.200 38.487 -0.033 0.000 1.542 64 N HN 0.489 nan 8.380 nan 0.000 0.357 65 K N 1.413 121.792 120.400 -0.035 0.000 2.202 65 K HA 0.012 4.331 4.320 -0.001 0.000 0.227 65 K C 0.885 177.466 176.600 -0.033 0.000 0.856 65 K CA 1.521 57.790 56.287 -0.030 0.000 1.034 65 K CB -0.361 32.128 32.500 -0.019 0.000 0.610 65 K HN 0.381 nan 8.250 nan 0.000 0.718 66 I N -0.234 120.334 120.570 -0.002 0.000 2.797 66 I HA 0.168 4.338 4.170 -0.001 0.000 0.307 66 I C -0.284 175.907 176.117 0.123 0.000 1.033 66 I CA -0.886 60.431 61.300 0.029 0.000 1.071 66 I CB 1.443 39.472 38.000 0.047 0.000 1.255 66 I HN 0.166 nan 8.210 nan 0.000 0.445 67 F N 3.943 123.871 119.950 -0.038 0.000 2.495 67 F HA 0.130 4.656 4.527 -0.001 0.000 0.365 67 F C 0.172 175.933 175.800 -0.064 0.000 1.090 67 F CA -0.484 57.463 58.000 -0.089 0.000 1.235 67 F CB 0.589 39.522 39.000 -0.112 0.000 1.119 67 F HN 0.336 nan 8.300 nan 0.000 0.562 68 Q N 5.332 125.120 119.800 -0.019 0.000 2.337 68 Q HA 0.299 4.638 4.340 -0.001 0.000 0.270 68 Q C -1.492 174.481 176.000 -0.045 0.000 1.043 68 Q CA -0.769 55.054 55.803 0.034 0.000 0.794 68 Q CB 2.607 31.391 28.738 0.076 0.000 1.281 68 Q HN 0.538 nan 8.270 nan 0.000 0.446 69 Y N 1.785 122.171 120.300 0.144 0.000 2.387 69 Y HA 0.494 5.044 4.550 -0.001 0.000 0.330 69 Y C -0.145 175.930 175.900 0.291 0.000 1.133 69 Y CA -0.597 57.592 58.100 0.149 0.000 1.152 69 Y CB 1.063 39.505 38.460 -0.030 0.000 1.215 69 Y HN 0.499 nan 8.280 nan 0.000 0.466 70 Y N -1.899 118.478 120.300 0.128 0.000 2.615 70 Y HA 0.646 5.196 4.550 -0.001 0.000 0.341 70 Y C -0.577 175.322 175.900 -0.002 0.000 1.089 70 Y CA -2.205 55.875 58.100 -0.034 0.000 1.049 70 Y CB 0.829 39.162 38.460 -0.212 0.000 1.296 70 Y HN 0.433 nan 8.280 nan 0.000 0.470 71 S N 0.841 116.546 115.700 0.007 0.000 2.548 71 S HA 0.396 4.866 4.470 -0.001 0.000 0.277 71 S C 0.136 174.751 174.600 0.024 0.000 1.315 71 S CA -0.502 57.713 58.200 0.026 0.000 1.050 71 S CB 0.039 63.391 63.200 0.254 0.000 0.918 71 S HN 0.762 nan 8.310 nan 0.000 0.497 72 L N 4.422 125.648 121.223 0.004 0.000 2.858 72 L HA 0.350 4.689 4.340 -0.001 0.000 0.251 72 L C -0.650 176.235 176.870 0.025 0.000 1.149 72 L CA -0.041 54.788 54.840 -0.018 0.000 0.955 72 L CB 0.902 42.898 42.059 -0.105 0.000 1.289 72 L HN 0.396 nan 8.230 nan 0.000 0.542 73 V N -0.003 119.990 119.914 0.133 0.000 2.628 73 V HA 0.267 4.386 4.120 -0.001 0.000 0.306 73 V C 0.066 176.316 176.094 0.260 0.000 1.045 73 V CA -0.931 61.468 62.300 0.165 0.000 0.905 73 V CB 2.310 34.267 31.823 0.224 0.000 0.997 73 V HN 0.020 nan 8.190 nan 0.000 0.436 74 E N 2.637 122.911 120.200 0.123 0.000 2.299 74 E HA 0.045 4.395 4.350 -0.001 0.000 0.272 74 E C 0.884 177.430 176.600 -0.092 0.000 1.043 74 E CA 0.133 56.550 56.400 0.029 0.000 0.895 74 E CB 1.308 31.010 29.700 0.003 0.000 1.011 74 E HN 0.792 nan 8.360 nan 0.000 0.432 75 E N 2.542 122.489 120.200 -0.421 0.000 2.049 75 E HA -0.225 4.125 4.350 -0.001 0.000 0.198 75 E C 1.349 177.684 176.600 -0.442 0.000 1.007 75 E CA 1.760 57.574 56.400 -0.977 0.000 0.809 75 E CB 0.198 29.153 29.700 -1.242 0.000 0.749 75 E HN 0.364 nan 8.360 nan 0.000 0.450 76 S N 0.764 116.305 115.700 -0.265 0.000 2.387 76 S HA -0.178 4.292 4.470 -0.001 0.000 0.230 76 S C 1.365 175.952 174.600 -0.022 0.000 1.035 76 S CA 1.534 59.653 58.200 -0.135 0.000 1.014 76 S CB -0.227 62.904 63.200 -0.115 0.000 0.836 76 S HN 0.390 nan 8.310 nan 0.000 0.466 77 D N 0.463 120.871 120.400 0.013 0.000 2.277 77 D HA 0.142 4.782 4.640 -0.001 0.000 0.209 77 D C 1.793 178.195 176.300 0.170 0.000 0.970 77 D CA 0.344 54.415 54.000 0.118 0.000 0.874 77 D CB -0.036 40.817 40.800 0.089 0.000 0.982 77 D HN 0.336 nan 8.370 nan 0.000 0.504 78 I N 1.099 121.772 120.570 0.171 0.000 2.761 78 I HA -0.148 4.022 4.170 -0.001 0.000 0.261 78 I C 1.844 178.183 176.117 0.369 0.000 1.198 78 I CA 0.822 62.288 61.300 0.277 0.000 1.482 78 I CB 0.176 38.394 38.000 0.364 0.000 1.100 78 I HN -0.171 nan 8.210 nan 0.000 0.445 79 K N -0.179 120.378 120.400 0.262 0.000 2.116 79 K HA -0.179 4.140 4.320 -0.001 0.000 0.203 79 K C 2.040 178.723 176.600 0.138 0.000 1.052 79 K CA 1.125 57.518 56.287 0.176 0.000 0.952 79 K CB -0.313 32.187 32.500 0.000 0.000 0.729 79 K HN 0.278 nan 8.250 nan 0.000 0.446 80 Y N 2.766 123.076 120.300 0.018 0.000 2.089 80 Y HA -0.243 4.306 4.550 -0.001 0.000 0.282 80 Y C 2.261 178.187 175.900 0.042 0.000 1.139 80 Y CA 1.595 59.694 58.100 -0.003 0.000 1.123 80 Y CB -0.305 38.138 38.460 -0.028 0.000 0.980 80 Y HN -0.146 nan 8.280 nan 0.000 0.493 81 K N -0.797 119.527 120.400 -0.126 0.000 2.103 81 K HA -0.178 4.142 4.320 -0.001 0.000 0.207 81 K C 1.861 178.430 176.600 -0.053 0.000 1.048 81 K CA 1.966 58.141 56.287 -0.185 0.000 0.930 81 K CB -0.261 32.239 32.500 -0.001 0.000 0.716 81 K HN 0.405 nan 8.250 nan 0.000 0.444 82 T N 0.192 114.799 114.554 0.088 0.000 2.777 82 T HA -0.062 4.288 4.350 -0.001 0.000 0.266 82 T C 1.937 176.697 174.700 0.101 0.000 1.040 82 T CA 1.484 63.677 62.100 0.155 0.000 1.141 82 T CB -0.113 68.945 68.868 0.317 0.000 0.868 82 T HN 0.227 nan 8.240 nan 0.000 0.444 83 S N 1.057 116.786 115.700 0.048 0.000 2.382 83 S HA -0.071 4.399 4.470 -0.001 0.000 0.228 83 S C 2.126 176.790 174.600 0.106 0.000 1.027 83 S CA 0.858 59.125 58.200 0.112 0.000 0.991 83 S CB -0.138 63.116 63.200 0.090 0.000 0.823 83 S HN 0.413 nan 8.310 nan 0.000 0.469 84 K N 1.547 121.892 120.400 -0.091 0.000 2.009 84 K HA -0.100 4.220 4.320 -0.001 0.000 0.210 84 K C 1.801 178.397 176.600 -0.006 0.000 1.049 84 K CA 1.497 57.711 56.287 -0.122 0.000 0.929 84 K CB -0.713 31.591 32.500 -0.327 0.000 0.714 84 K HN 0.444 nan 8.250 nan 0.000 0.440 85 N N 0.254 118.965 118.700 0.019 0.000 2.069 85 N HA -0.185 4.555 4.740 -0.001 0.000 0.191 85 N C 1.796 177.361 175.510 0.092 0.000 1.031 85 N CA 1.134 54.217 53.050 0.054 0.000 0.852 85 N CB -0.285 38.248 38.487 0.076 0.000 1.018 85 N HN 0.086 nan 8.380 nan 0.000 0.423 86 F N 1.946 121.917 119.950 0.035 0.000 2.095 86 F HA -0.107 4.420 4.527 -0.001 0.000 0.298 86 F C 1.901 177.765 175.800 0.107 0.000 1.104 86 F CA 1.264 59.300 58.000 0.060 0.000 1.232 86 F CB -0.307 38.727 39.000 0.058 0.000 0.987 86 F HN -0.016 nan 8.300 nan 0.000 0.475 87 I N 0.559 121.114 120.570 -0.025 0.000 2.286 87 I HA -0.322 3.847 4.170 -0.001 0.000 0.248 87 I C 2.158 178.252 176.117 -0.038 0.000 1.115 87 I CA 1.776 63.070 61.300 -0.011 0.000 1.392 87 I CB -0.726 37.366 38.000 0.153 0.000 1.065 87 I HN 0.300 nan 8.210 nan 0.000 0.418 88 N N 1.441 120.125 118.700 -0.027 0.000 2.309 88 N HA -0.251 4.489 4.740 -0.001 0.000 0.182 88 N C 1.775 177.247 175.510 -0.063 0.000 1.018 88 N CA 1.456 54.492 53.050 -0.023 0.000 0.876 88 N CB -0.108 38.374 38.487 -0.008 0.000 0.972 88 N HN 0.263 nan 8.380 nan 0.000 0.434 89 K N -0.604 119.723 120.400 -0.121 0.000 2.211 89 K HA 0.069 4.389 4.320 -0.001 0.000 0.201 89 K C 1.143 177.615 176.600 -0.214 0.000 1.052 89 K CA 0.701 56.906 56.287 -0.136 0.000 0.973 89 K CB 0.276 32.713 32.500 -0.105 0.000 0.766 89 K HN 0.079 nan 8.250 nan 0.000 0.466 90 V N 0.307 119.996 119.914 -0.374 0.000 2.690 90 V HA 0.058 4.178 4.120 -0.001 0.000 0.240 90 V C 0.460 176.257 176.094 -0.496 0.000 1.078 90 V CA 0.392 62.393 62.300 -0.497 0.000 1.102 90 V CB -0.131 31.205 31.823 -0.812 0.000 0.800 90 V HN 0.082 nan 8.190 nan 0.000 0.479 91 Y N 0.122 120.296 120.300 -0.210 0.000 2.320 91 Y HA 0.407 4.957 4.550 -0.001 0.000 0.324 91 Y C 0.880 176.736 175.900 -0.074 0.000 1.190 91 Y CA -0.274 57.759 58.100 -0.112 0.000 1.215 91 Y CB 0.964 39.370 38.460 -0.091 0.000 1.221 91 Y HN -0.091 nan 8.280 nan 0.000 0.486 92 K N 0.940 121.404 120.400 0.107 0.000 2.699 92 K HA 0.323 4.642 4.320 -0.001 0.000 0.210 92 K C 0.429 177.068 176.600 0.064 0.000 1.076 92 K CA 0.032 56.352 56.287 0.055 0.000 1.109 92 K CB -0.253 32.259 32.500 0.020 0.000 0.862 92 K HN 0.988 nan 8.250 nan 0.000 0.470 93 G N -0.304 108.548 108.800 0.087 0.000 4.385 93 G HA2 0.338 4.298 3.960 -0.001 0.000 0.283 93 G HA3 0.338 4.298 3.960 -0.001 0.000 0.283 93 G C 0.352 175.282 174.900 0.050 0.000 1.020 93 G CA 0.047 45.181 45.100 0.056 0.000 0.790 93 G HN 0.509 nan 8.290 nan 0.000 0.420 94 G N 0.120 108.962 108.800 0.071 0.000 2.752 94 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.234 94 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.234 94 G C 0.682 175.626 174.900 0.073 0.000 1.367 94 G CA 0.127 45.281 45.100 0.090 0.000 0.879 94 G HN 0.804 nan 8.290 nan 0.000 0.563 95 F N 1.408 121.337 119.950 -0.034 0.000 2.111 95 F HA -0.209 4.318 4.527 -0.001 0.000 0.300 95 F C 2.593 178.333 175.800 -0.100 0.000 1.088 95 F CA 2.845 60.807 58.000 -0.063 0.000 1.243 95 F CB -0.251 38.741 39.000 -0.014 0.000 0.996 95 F HN 0.490 nan 8.300 nan 0.000 0.483 96 N N -0.167 118.494 118.700 -0.066 0.000 2.104 96 N HA -0.188 4.551 4.740 -0.001 0.000 0.190 96 N C 2.096 177.469 175.510 -0.228 0.000 1.024 96 N CA 1.653 54.612 53.050 -0.153 0.000 0.853 96 N CB -0.494 37.985 38.487 -0.014 0.000 1.008 96 N HN 0.294 nan 8.380 nan 0.000 0.424 97 S N 1.564 117.154 115.700 -0.183 0.000 2.359 97 S HA -0.105 4.364 4.470 -0.001 0.000 0.224 97 S C 2.030 176.369 174.600 -0.434 0.000 1.035 97 S CA 0.702 58.791 58.200 -0.184 0.000 1.018 97 S CB -0.328 62.848 63.200 -0.041 0.000 0.876 97 S HN 0.331 nan 8.310 nan 0.000 0.448 98 L N 1.506 122.235 121.223 -0.822 0.000 2.042 98 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 98 L C 2.041 178.608 176.870 -0.504 0.000 1.076 98 L CA 1.340 55.542 54.840 -1.063 0.000 0.749 98 L CB -0.296 41.213 42.059 -0.917 0.000 0.893 98 L HN 0.154 nan 8.230 nan 0.000 0.432 99 V N -0.059 119.526 119.914 -0.549 0.000 2.427 99 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 99 V C 2.401 178.402 176.094 -0.156 0.000 1.051 99 V CA 1.689 63.762 62.300 -0.379 0.000 1.048 99 V CB -0.577 30.959 31.823 -0.479 0.000 0.666 99 V HN 0.499 nan 8.190 nan 0.000 0.456 100 L N 1.122 122.251 121.223 -0.158 0.000 2.093 100 L HA -0.146 4.194 4.340 -0.001 0.000 0.208 100 L C 2.231 179.092 176.870 -0.015 0.000 1.085 100 L CA 2.168 56.968 54.840 -0.066 0.000 0.755 100 L CB -1.035 40.989 42.059 -0.058 0.000 0.904 100 L HN 0.453 nan 8.230 nan 0.000 0.435 101 N N -1.012 117.682 118.700 -0.010 0.000 2.142 101 N HA -0.258 4.482 4.740 -0.001 0.000 0.186 101 N C 2.110 177.665 175.510 0.075 0.000 1.023 101 N CA 1.477 54.567 53.050 0.066 0.000 0.852 101 N CB -0.317 38.283 38.487 0.188 0.000 0.998 101 N HN 0.410 nan 8.380 nan 0.000 0.424 102 F N 1.879 121.796 119.950 -0.055 0.000 2.075 102 F HA -0.127 4.399 4.527 -0.000 0.000 0.297 102 F C 2.447 178.225 175.800 -0.037 0.000 1.113 102 F CA 1.136 59.114 58.000 -0.038 0.000 1.218 102 F CB -0.448 38.511 39.000 -0.070 0.000 0.984 102 F HN -0.178 nan 8.300 nan 0.000 0.472 103 V N 0.333 120.363 119.914 0.193 0.000 2.324 103 V HA -0.332 3.788 4.120 -0.001 0.000 0.250 103 V C 2.120 178.221 176.094 0.012 0.000 1.060 103 V CA 2.377 64.737 62.300 0.100 0.000 1.042 103 V CB -0.732 31.127 31.823 0.059 0.000 0.650 103 V HN 0.385 nan 8.190 nan 0.000 0.450 104 E N -0.521 119.676 120.200 -0.005 0.000 2.208 104 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 104 E C 2.155 178.723 176.600 -0.053 0.000 0.988 104 E CA 0.852 57.239 56.400 -0.022 0.000 0.828 104 E CB -0.028 29.665 29.700 -0.011 0.000 0.763 104 E HN 0.392 nan 8.360 nan 0.000 0.478 105 K N 0.853 121.194 120.400 -0.098 0.000 2.166 105 K HA 0.066 4.385 4.320 -0.001 0.000 0.201 105 K C 0.458 176.940 176.600 -0.197 0.000 1.052 105 K CA 0.397 56.597 56.287 -0.144 0.000 0.969 105 K CB 0.508 32.906 32.500 -0.170 0.000 0.761 105 K HN -0.074 nan 8.250 nan 0.000 0.459 106 E N 0.955 120.988 120.200 -0.278 0.000 2.156 106 E HA 0.030 4.379 4.350 -0.001 0.000 0.279 106 E C -1.246 175.294 176.600 -0.100 0.000 0.965 106 E CA -0.426 55.825 56.400 -0.248 0.000 0.789 106 E CB 1.078 30.517 29.700 -0.436 0.000 1.098 106 E HN -0.012 nan 8.360 nan 0.000 0.397 107 D N 5.228 125.588 120.400 -0.066 0.000 2.498 107 D HA 0.080 4.719 4.640 -0.001 0.000 0.229 107 D C -0.286 176.011 176.300 -0.005 0.000 1.188 107 D CA -0.106 53.877 54.000 -0.028 0.000 1.028 107 D CB -0.232 40.552 40.800 -0.026 0.000 1.087 107 D HN 0.374 nan 8.370 nan 0.000 0.510 108 L N 1.590 122.824 121.223 0.018 0.000 2.479 108 L HA 0.093 4.432 4.340 -0.001 0.000 0.270 108 L C 1.250 178.136 176.870 0.027 0.000 1.236 108 L CA -0.260 54.607 54.840 0.045 0.000 0.823 108 L CB 0.413 42.517 42.059 0.074 0.000 1.098 108 L HN 0.406 nan 8.230 nan 0.000 0.500 109 S N -0.057 115.661 115.700 0.029 0.000 2.687 109 S HA 0.160 4.629 4.470 -0.001 0.000 0.283 109 S C 0.424 175.035 174.600 0.017 0.000 1.170 109 S CA -0.713 57.498 58.200 0.019 0.000 1.008 109 S CB 1.724 64.934 63.200 0.017 0.000 1.026 109 S HN 0.586 nan 8.310 nan 0.000 0.541 110 Q N 0.910 120.717 119.800 0.012 0.000 2.135 110 Q HA -0.142 4.198 4.340 -0.001 0.000 0.204 110 Q C 0.932 176.938 176.000 0.010 0.000 0.981 110 Q CA 2.532 58.340 55.803 0.010 0.000 0.856 110 Q CB -0.734 28.008 28.738 0.007 0.000 0.902 110 Q HN 0.900 nan 8.270 nan 0.000 0.425 111 D N -0.502 119.904 120.400 0.010 0.000 2.183 111 D HA -0.108 4.532 4.640 -0.001 0.000 0.203 111 D C 1.436 177.743 176.300 0.011 0.000 0.969 111 D CA 1.147 55.153 54.000 0.009 0.000 0.842 111 D CB -0.071 40.733 40.800 0.008 0.000 0.957 111 D HN 0.458 nan 8.370 nan 0.000 0.484 112 E N 0.251 120.461 120.200 0.016 0.000 2.076 112 E HA -0.016 4.334 4.350 -0.001 0.000 0.190 112 E C 2.139 178.751 176.600 0.019 0.000 0.979 112 E CA 0.358 56.771 56.400 0.021 0.000 0.807 112 E CB -0.001 29.721 29.700 0.037 0.000 0.761 112 E HN 0.283 nan 8.360 nan 0.000 0.454 113 I N 1.135 121.717 120.570 0.021 0.000 2.286 113 I HA -0.241 3.929 4.170 -0.001 0.000 0.248 113 I C 2.338 178.461 176.117 0.011 0.000 1.115 113 I CA 1.008 62.319 61.300 0.018 0.000 1.392 113 I CB -0.027 37.983 38.000 0.018 0.000 1.065 113 I HN 0.050 nan 8.210 nan 0.000 0.418 114 E N 0.940 121.145 120.200 0.009 0.000 2.107 114 E HA -0.175 4.174 4.350 -0.001 0.000 0.191 114 E C 1.980 178.581 176.600 0.003 0.000 0.982 114 E CA 1.065 57.468 56.400 0.005 0.000 0.809 114 E CB 0.047 29.749 29.700 0.004 0.000 0.756 114 E HN 0.373 nan 8.360 nan 0.000 0.459 115 E N -0.228 119.974 120.200 0.003 0.000 2.106 115 E HA -0.143 4.207 4.350 -0.001 0.000 0.192 115 E C 2.051 178.650 176.600 -0.003 0.000 0.984 115 E CA 0.599 56.998 56.400 -0.001 0.000 0.806 115 E CB -0.051 29.647 29.700 -0.003 0.000 0.750 115 E HN 0.226 nan 8.360 nan 0.000 0.458 116 L N 0.681 121.904 121.223 -0.000 0.000 1.971 116 L HA -0.280 4.060 4.340 -0.001 0.000 0.215 116 L C 2.593 179.465 176.870 0.004 0.000 1.072 116 L CA 1.559 56.399 54.840 0.000 0.000 0.758 116 L CB -0.292 41.769 42.059 0.002 0.000 0.889 116 L HN 0.099 nan 8.230 nan 0.000 0.433 117 R N -0.449 120.054 120.500 0.005 0.000 2.117 117 R HA -0.184 4.155 4.340 -0.001 0.000 0.243 117 R C 2.029 178.330 176.300 0.001 0.000 1.143 117 R CA 1.503 57.606 56.100 0.005 0.000 0.968 117 R CB -0.633 29.670 30.300 0.004 0.000 0.863 117 R HN 0.485 nan 8.270 nan 0.000 0.444 118 N N 1.010 119.710 118.700 -0.001 0.000 2.104 118 N HA -0.146 4.594 4.740 -0.001 0.000 0.190 118 N C 1.857 177.363 175.510 -0.008 0.000 1.024 118 N CA 1.271 54.318 53.050 -0.005 0.000 0.853 118 N CB -0.215 38.269 38.487 -0.006 0.000 1.008 118 N HN 0.253 nan 8.380 nan 0.000 0.424 119 I N 0.773 121.338 120.570 -0.008 0.000 2.361 119 I HA -0.206 3.964 4.170 -0.001 0.000 0.251 119 I C 1.809 177.921 176.117 -0.010 0.000 1.133 119 I CA 0.774 62.067 61.300 -0.012 0.000 1.413 119 I CB -0.124 37.870 38.000 -0.010 0.000 1.073 119 I HN 0.056 nan 8.210 nan 0.000 0.424 120 L N 0.050 121.274 121.223 0.001 0.000 2.270 120 L HA -0.052 4.287 4.340 -0.001 0.000 0.210 120 L C 1.855 178.723 176.870 -0.003 0.000 1.104 120 L CA 0.662 55.504 54.840 0.004 0.000 0.804 120 L CB -0.546 41.523 42.059 0.017 0.000 0.937 120 L HN 0.233 nan 8.230 nan 0.000 0.450 121 N N 0.465 119.163 118.700 -0.005 0.000 2.457 121 N HA -0.060 4.679 4.740 -0.001 0.000 0.180 121 N C 0.573 176.076 175.510 -0.012 0.000 1.050 121 N CA 0.814 53.860 53.050 -0.007 0.000 0.906 121 N CB 0.037 38.521 38.487 -0.005 0.000 0.968 121 N HN 0.299 nan 8.380 nan 0.000 0.445 122 K N 1.305 121.695 120.400 -0.016 0.000 3.173 122 K HA 0.124 4.443 4.320 -0.001 0.000 0.255 122 K C -0.065 176.519 176.600 -0.027 0.000 1.235 122 K CA -0.073 56.202 56.287 -0.021 0.000 1.250 122 K CB -0.042 32.444 32.500 -0.022 0.000 1.382 122 K HN 0.264 nan 8.250 nan 0.000 0.421 123 K N 0.000 120.385 120.400 -0.025 0.000 2.780 123 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 123 K CA 0.000 56.269 56.287 -0.031 0.000 0.838 123 K CB 0.000 32.474 32.500 -0.043 0.000 1.064 123 K HN 0.000 nan 8.250 nan 0.000 0.543