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 2c3x_1_B DATA FIRST_RESID 9 DATA SEQUENCE ATDITIYYKT GWTHPHIHYS LNQGAWTTLP GVPLTKSEYE GYVKVTIEAE DATA SEQUENCE EGSQLRAAFN NGSGQWDNNQ GRDYDFSSGV HTLADGRILS GTPK 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.591 177.584 0.012 0.000 1.274 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.006 19.000 0.011 0.000 0.831 10 T N 0.312 114.871 114.554 0.009 0.000 3.429 10 T HA 0.235 4.584 4.350 -0.002 0.000 0.212 10 T C 0.152 174.854 174.700 0.004 0.000 0.980 10 T CA 0.689 62.793 62.100 0.007 0.000 1.201 10 T CB -0.161 68.708 68.868 0.003 0.000 1.289 10 T HN 0.743 nan 8.240 nan 0.000 0.346 11 D N 1.103 121.500 120.400 -0.004 0.000 2.363 11 D HA 0.279 4.918 4.640 -0.002 0.000 0.240 11 D C -0.302 175.992 176.300 -0.010 0.000 1.236 11 D CA 0.136 54.127 54.000 -0.017 0.000 0.927 11 D CB 0.490 41.275 40.800 -0.025 0.000 1.150 11 D HN 0.322 nan 8.370 nan 0.000 0.458 12 I N 0.794 121.341 120.570 -0.038 0.000 2.328 12 I HA 0.123 4.292 4.170 -0.002 0.000 0.287 12 I C -0.036 176.038 176.117 -0.072 0.000 1.012 12 I CA -0.182 61.105 61.300 -0.021 0.000 1.195 12 I CB 1.170 39.131 38.000 -0.065 0.000 1.350 12 I HN -0.045 nan 8.210 nan 0.000 0.464 13 T N 7.330 121.868 114.554 -0.026 0.000 2.779 13 T HA 0.644 4.993 4.350 -0.002 0.000 0.280 13 T C -0.217 174.443 174.700 -0.066 0.000 0.987 13 T CA -0.318 61.732 62.100 -0.083 0.000 0.966 13 T CB 1.173 70.010 68.868 -0.052 0.000 0.933 13 T HN 0.237 nan 8.240 nan 0.000 0.442 14 I N 2.932 123.393 120.570 -0.182 0.000 2.465 14 I HA 0.399 4.568 4.170 -0.002 0.000 0.291 14 I C -1.094 174.934 176.117 -0.148 0.000 1.014 14 I CA -0.979 60.239 61.300 -0.137 0.000 1.093 14 I CB 1.645 39.411 38.000 -0.390 0.000 1.267 14 I HN 0.562 nan 8.210 nan 0.000 0.431 15 Y N 5.483 125.840 120.300 0.095 0.000 2.330 15 Y HA 0.428 4.977 4.550 -0.002 0.000 0.336 15 Y C -0.670 175.384 175.900 0.256 0.000 1.036 15 Y CA -0.259 57.933 58.100 0.153 0.000 1.125 15 Y CB 1.297 39.777 38.460 0.033 0.000 1.194 15 Y HN 0.400 nan 8.280 nan 0.000 0.469 16 Y N 4.013 124.443 120.300 0.216 0.000 2.391 16 Y HA 0.393 4.942 4.550 -0.002 0.000 0.341 16 Y C -0.782 175.093 175.900 -0.042 0.000 0.965 16 Y CA -1.828 56.253 58.100 -0.033 0.000 1.067 16 Y CB 1.213 39.494 38.460 -0.297 0.000 1.199 16 Y HN 0.476 nan 8.280 nan 0.000 0.450 17 K N 4.463 124.477 120.400 -0.643 0.000 2.276 17 K HA 0.464 4.783 4.320 -0.002 0.000 0.285 17 K C -1.129 174.803 176.600 -1.113 0.000 1.062 17 K CA 0.098 55.779 56.287 -1.009 0.000 0.918 17 K CB 0.660 32.609 32.500 -0.918 0.000 1.055 17 K HN 0.859 nan 8.250 nan 0.000 0.477 18 T N 1.520 115.578 114.554 -0.827 0.000 2.957 18 T HA 0.322 4.671 4.350 -0.002 0.000 0.336 18 T C 0.564 174.998 174.700 -0.444 0.000 1.462 18 T CA -0.367 61.281 62.100 -0.753 0.000 1.073 18 T CB 1.379 69.791 68.868 -0.760 0.000 1.319 18 T HN 0.618 nan 8.240 nan 0.000 0.485 19 G N 1.222 109.763 108.800 -0.433 0.000 2.712 19 G HA2 0.095 4.054 3.960 -0.002 0.000 0.212 19 G HA3 0.095 4.054 3.960 -0.002 0.000 0.212 19 G C 0.348 175.223 174.900 -0.041 0.000 1.142 19 G CA -0.128 44.843 45.100 -0.216 0.000 0.789 19 G HN 0.568 nan 8.290 nan 0.000 0.535 20 W N 1.521 122.800 121.300 -0.034 0.000 2.231 20 W HA 0.236 4.895 4.660 -0.001 0.000 0.341 20 W C 1.171 177.669 176.519 -0.036 0.000 1.298 20 W CA -0.109 57.239 57.345 0.004 0.000 1.266 20 W CB -0.078 29.429 29.460 0.077 0.000 1.172 20 W HN -0.062 nan 8.180 nan 0.000 0.568 21 T N 0.627 115.270 114.554 0.148 0.000 3.054 21 T HA -0.044 4.305 4.350 -0.002 0.000 0.259 21 T C 0.485 174.981 174.700 -0.340 0.000 1.092 21 T CA 0.979 62.998 62.100 -0.136 0.000 1.121 21 T CB -0.007 68.706 68.868 -0.257 0.000 0.912 21 T HN 0.306 nan 8.240 nan 0.000 0.489 22 H N 1.443 120.598 119.070 0.142 0.000 2.535 22 H HA 0.270 4.825 4.556 -0.002 0.000 0.232 22 H C -2.846 172.577 175.328 0.159 0.000 1.405 22 H CA -2.191 53.927 56.048 0.116 0.000 1.224 22 H CB 0.349 30.192 29.762 0.134 0.000 1.763 22 H HN 0.270 nan 8.280 nan 0.000 0.529 23 P HA 0.095 nan 4.420 nan 0.000 0.271 23 P C -0.233 177.151 177.300 0.139 0.000 1.216 23 P CA 0.139 63.467 63.100 0.380 0.000 0.771 23 P CB 1.188 33.193 31.700 0.508 0.000 0.864 24 H N 0.883 120.041 119.070 0.146 0.000 2.622 24 H HA 0.557 5.112 4.556 -0.001 0.000 0.363 24 H C -0.361 175.023 175.328 0.093 0.000 1.151 24 H CA -0.787 55.309 56.048 0.079 0.000 1.184 24 H CB 1.777 31.515 29.762 -0.041 0.000 1.643 24 H HN 0.330 nan 8.280 nan 0.000 0.531 25 I N 2.302 122.971 120.570 0.165 0.000 2.354 25 I HA 0.223 4.392 4.170 -0.002 0.000 0.292 25 I C -0.924 175.305 176.117 0.187 0.000 0.989 25 I CA -0.613 60.664 61.300 -0.038 0.000 1.188 25 I CB 0.285 38.188 38.000 -0.161 0.000 1.342 25 I HN 0.668 nan 8.210 nan 0.000 0.457 26 H N 7.688 126.815 119.070 0.095 0.000 2.539 26 H HA 0.548 5.103 4.556 -0.002 0.000 0.332 26 H C -1.710 173.823 175.328 0.342 0.000 1.031 26 H CA -0.362 55.826 56.048 0.234 0.000 1.206 26 H CB 0.819 30.847 29.762 0.444 0.000 1.446 26 H HN 0.488 nan 8.280 nan 0.000 0.496 27 Y N 1.058 121.224 120.300 -0.224 0.000 2.655 27 Y HA 0.562 5.111 4.550 -0.001 0.000 0.336 27 Y C -1.306 173.990 175.900 -1.005 0.000 1.154 27 Y CA -1.337 56.420 58.100 -0.572 0.000 1.055 27 Y CB 0.923 39.169 38.460 -0.355 0.000 1.295 27 Y HN 0.531 nan 8.280 nan 0.000 0.465 28 S N 2.182 117.157 115.700 -1.208 0.000 2.498 28 S HA 0.592 5.061 4.470 -0.002 0.000 0.317 28 S C -1.584 172.847 174.600 -0.281 0.000 1.090 28 S CA -0.590 57.040 58.200 -0.949 0.000 1.089 28 S CB 0.618 62.932 63.200 -1.477 0.000 0.997 28 S HN 0.836 nan 8.310 nan 0.000 0.470 29 L N 5.585 126.783 121.223 -0.041 0.000 2.275 29 L HA 0.562 4.901 4.340 -0.002 0.000 0.288 29 L C 0.222 177.061 176.870 -0.051 0.000 1.046 29 L CA 0.595 55.428 54.840 -0.011 0.000 0.805 29 L CB 0.202 42.303 42.059 0.070 0.000 1.193 29 L HN 0.866 nan 8.230 nan 0.000 0.426 30 N N 3.615 122.284 118.700 -0.052 0.000 2.727 30 N HA -0.282 4.457 4.740 -0.002 0.000 0.249 30 N C 0.034 175.521 175.510 -0.038 0.000 1.048 30 N CA 1.376 54.405 53.050 -0.035 0.000 0.714 30 N CB -0.907 37.569 38.487 -0.019 0.000 0.959 30 N HN 0.796 nan 8.380 nan 0.000 0.544 31 Q N -4.631 115.132 119.800 -0.061 0.000 2.466 31 Q HA -0.146 4.193 4.340 -0.002 0.000 0.248 31 Q C 0.786 176.765 176.000 -0.036 0.000 0.791 31 Q CA 1.621 57.399 55.803 -0.041 0.000 1.225 31 Q CB -1.567 27.163 28.738 -0.013 0.000 1.418 31 Q HN 0.719 nan 8.270 nan 0.000 0.662 32 G N -0.694 108.068 108.800 -0.064 0.000 2.828 32 G HA2 0.788 4.747 3.960 -0.002 0.000 0.244 32 G HA3 0.788 4.747 3.960 -0.002 0.000 0.244 32 G C -0.347 174.517 174.900 -0.060 0.000 1.365 32 G CA -0.394 44.682 45.100 -0.039 0.000 1.041 32 G HN 0.518 nan 8.290 nan 0.000 0.560 33 A N -1.195 121.613 122.820 -0.020 0.000 2.531 33 A HA 0.369 4.688 4.320 -0.002 0.000 0.236 33 A C -0.559 177.000 177.584 -0.042 0.000 1.062 33 A CA 0.029 52.082 52.037 0.026 0.000 0.760 33 A CB -0.210 18.809 19.000 0.032 0.000 0.995 33 A HN 0.443 nan 8.150 nan 0.000 0.501 34 W N 1.223 122.472 121.300 -0.085 0.000 2.218 34 W HA 0.373 5.032 4.660 -0.001 0.000 0.326 34 W C 1.109 177.535 176.519 -0.155 0.000 1.276 34 W CA 0.565 57.802 57.345 -0.180 0.000 1.210 34 W CB 0.533 29.893 29.460 -0.167 0.000 1.143 34 W HN 0.825 nan 8.180 nan 0.000 0.563 35 T N -0.758 113.738 114.554 -0.096 0.000 2.937 35 T HA 0.028 4.377 4.350 -0.002 0.000 0.316 35 T C 0.496 175.299 174.700 0.172 0.000 1.079 35 T CA -0.598 61.450 62.100 -0.085 0.000 1.131 35 T CB 0.731 69.420 68.868 -0.297 0.000 1.000 35 T HN 0.540 nan 8.240 nan 0.000 0.549 36 T N 3.366 117.968 114.554 0.080 0.000 2.831 36 T HA 0.234 4.583 4.350 -0.002 0.000 0.291 36 T C 0.208 174.948 174.700 0.066 0.000 0.981 36 T CA -0.977 61.168 62.100 0.075 0.000 1.174 36 T CB -0.929 67.958 68.868 0.032 0.000 0.929 36 T HN 0.690 nan 8.240 nan 0.000 0.532 37 L N 4.984 126.215 121.223 0.013 0.000 2.418 37 L HA 0.608 4.947 4.340 -0.002 0.000 0.265 37 L C -1.430 175.369 176.870 -0.118 0.000 1.143 37 L CA -1.220 53.552 54.840 -0.113 0.000 0.809 37 L CB -0.338 41.518 42.059 -0.339 0.000 1.124 37 L HN 0.356 nan 8.230 nan 0.000 0.456 38 P HA 0.272 nan 4.420 nan 0.000 0.253 38 P C 0.493 177.723 177.300 -0.117 0.000 1.260 38 P CA 0.694 63.624 63.100 -0.284 0.000 0.800 38 P CB -0.008 31.356 31.700 -0.560 0.000 1.162 39 G N -0.685 108.141 108.800 0.045 0.000 2.500 39 G HA2 -0.138 3.821 3.960 -0.002 0.000 0.209 39 G HA3 -0.138 3.821 3.960 -0.002 0.000 0.209 39 G C -1.154 173.887 174.900 0.235 0.000 1.283 39 G CA -0.531 44.681 45.100 0.186 0.000 0.960 39 G HN 0.046 nan 8.290 nan 0.000 0.528 40 V N 2.707 122.756 119.914 0.224 0.000 2.432 40 V HA 0.481 4.600 4.120 -0.002 0.000 0.275 40 V C -1.716 174.437 176.094 0.099 0.000 1.043 40 V CA -0.936 61.476 62.300 0.187 0.000 0.925 40 V CB 1.548 33.494 31.823 0.205 0.000 0.985 40 V HN 0.601 nan 8.190 nan 0.000 0.466 41 P HA 0.117 nan 4.420 nan 0.000 0.267 41 P C -0.461 176.768 177.300 -0.118 0.000 1.209 41 P CA -0.035 62.868 63.100 -0.329 0.000 0.763 41 P CB 0.329 31.898 31.700 -0.217 0.000 0.816 42 L N 3.299 124.471 121.223 -0.085 0.000 2.439 42 L HA 0.353 4.692 4.340 -0.002 0.000 0.261 42 L C 0.953 177.822 176.870 -0.000 0.000 1.153 42 L CA 0.410 55.256 54.840 0.009 0.000 0.808 42 L CB 0.525 42.651 42.059 0.112 0.000 1.126 42 L HN 0.378 nan 8.230 nan 0.000 0.460 43 T N -0.033 114.526 114.554 0.007 0.000 2.940 43 T HA 0.315 4.664 4.350 -0.002 0.000 0.288 43 T C -0.165 174.557 174.700 0.037 0.000 1.033 43 T CA -0.944 61.163 62.100 0.013 0.000 1.033 43 T CB 1.855 70.723 68.868 -0.001 0.000 1.079 43 T HN 0.339 nan 8.240 nan 0.000 0.496 44 K N 1.985 122.407 120.400 0.036 0.000 2.511 44 K HA 0.156 4.475 4.320 -0.002 0.000 0.280 44 K C 0.445 177.084 176.600 0.065 0.000 1.008 44 K CA 0.064 56.381 56.287 0.050 0.000 1.050 44 K CB 0.035 32.552 32.500 0.027 0.000 0.889 44 K HN 0.772 nan 8.250 nan 0.000 0.484 45 S N 2.585 118.358 115.700 0.121 0.000 2.745 45 S HA 0.254 4.723 4.470 -0.002 0.000 0.292 45 S C 0.390 175.017 174.600 0.045 0.000 1.133 45 S CA -0.567 57.728 58.200 0.157 0.000 0.998 45 S CB 1.253 64.693 63.200 0.400 0.000 1.087 45 S HN 0.616 nan 8.310 nan 0.000 0.551 46 E N -0.511 119.622 120.200 -0.110 0.000 2.401 46 E HA 0.065 4.414 4.350 -0.002 0.000 0.199 46 E C -0.695 175.617 176.600 -0.480 0.000 1.023 46 E CA 1.050 57.210 56.400 -0.399 0.000 0.859 46 E CB -0.440 28.796 29.700 -0.773 0.000 0.780 46 E HN 0.590 nan 8.360 nan 0.000 0.523 47 Y N -0.100 120.243 120.300 0.072 0.000 2.549 47 Y HA 0.362 4.911 4.550 -0.002 0.000 0.339 47 Y C 0.171 176.166 175.900 0.158 0.000 1.053 47 Y CA -1.892 56.245 58.100 0.061 0.000 1.105 47 Y CB 1.106 39.526 38.460 -0.066 0.000 1.258 47 Y HN -0.236 nan 8.280 nan 0.000 0.478 48 E N 0.540 120.935 120.200 0.324 0.000 2.259 48 E HA 0.445 4.794 4.350 -0.002 0.000 0.281 48 E C 0.867 177.568 176.600 0.168 0.000 1.037 48 E CA 0.659 57.168 56.400 0.181 0.000 0.854 48 E CB 0.400 30.169 29.700 0.115 0.000 1.051 48 E HN 0.809 nan 8.360 nan 0.000 0.409 49 G N 3.189 112.014 108.800 0.043 0.000 2.162 49 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.260 49 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.260 49 G C -0.489 174.228 174.900 -0.305 0.000 0.976 49 G CA 0.549 45.565 45.100 -0.140 0.000 0.655 49 G HN 0.484 nan 8.290 nan 0.000 0.533 50 Y N -0.496 119.819 120.300 0.025 0.000 2.409 50 Y HA 0.590 5.139 4.550 -0.002 0.000 0.339 50 Y C 0.802 176.768 175.900 0.109 0.000 1.033 50 Y CA -0.440 57.703 58.100 0.071 0.000 1.094 50 Y CB 2.048 40.625 38.460 0.196 0.000 1.210 50 Y HN 0.471 nan 8.280 nan 0.000 0.456 51 V N 0.116 120.183 119.914 0.254 0.000 3.177 51 V HA 0.781 4.901 4.120 -0.002 0.000 0.319 51 V C -0.916 175.279 176.094 0.169 0.000 1.125 51 V CA -1.153 61.267 62.300 0.201 0.000 1.029 51 V CB 1.926 33.847 31.823 0.164 0.000 1.119 51 V HN 0.807 nan 8.190 nan 0.000 0.452 52 K N 0.464 120.874 120.400 0.017 0.000 2.536 52 K HA 0.889 5.208 4.320 -0.002 0.000 0.269 52 K C -2.135 174.374 176.600 -0.151 0.000 0.965 52 K CA -0.761 55.393 56.287 -0.222 0.000 0.860 52 K CB 2.568 34.751 32.500 -0.528 0.000 1.423 52 K HN 1.027 nan 8.250 nan 0.000 0.438 53 V N 0.338 120.130 119.914 -0.203 0.000 3.147 53 V HA 0.463 4.582 4.120 -0.002 0.000 0.299 53 V C -1.803 174.190 176.094 -0.168 0.000 1.302 53 V CA -0.266 61.951 62.300 -0.139 0.000 1.015 53 V CB 2.687 34.468 31.823 -0.069 0.000 1.086 53 V HN 0.981 nan 8.190 nan 0.000 0.437 54 T N 6.285 120.765 114.554 -0.124 0.000 2.791 54 T HA 0.621 4.970 4.350 -0.002 0.000 0.288 54 T C -0.517 174.121 174.700 -0.104 0.000 0.999 54 T CA 0.010 62.043 62.100 -0.113 0.000 0.952 54 T CB 0.810 69.631 68.868 -0.077 0.000 0.938 54 T HN 0.464 nan 8.240 nan 0.000 0.444 55 I N 3.381 123.861 120.570 -0.150 0.000 2.325 55 I HA 0.195 4.365 4.170 -0.002 0.000 0.291 55 I C 0.831 176.889 176.117 -0.099 0.000 1.019 55 I CA -0.453 60.753 61.300 -0.156 0.000 1.302 55 I CB 0.858 38.639 38.000 -0.365 0.000 1.401 55 I HN 0.506 nan 8.210 nan 0.000 0.485 56 E N 5.730 125.900 120.200 -0.050 0.000 2.360 56 E HA 0.559 4.908 4.350 -0.002 0.000 0.269 56 E C -0.428 176.153 176.600 -0.031 0.000 1.022 56 E CA -0.312 56.070 56.400 -0.030 0.000 0.887 56 E CB 1.157 30.851 29.700 -0.011 0.000 0.990 56 E HN 0.673 nan 8.360 nan 0.000 0.426 57 A N 3.021 125.827 122.820 -0.024 0.000 2.604 57 A HA 0.340 4.659 4.320 -0.002 0.000 0.295 57 A C -0.659 176.920 177.584 -0.008 0.000 1.067 57 A CA -0.750 51.275 52.037 -0.019 0.000 0.683 57 A CB 1.333 20.315 19.000 -0.031 0.000 1.281 57 A HN 0.619 nan 8.150 nan 0.000 0.407 58 E N 0.412 120.610 120.200 -0.004 0.000 2.376 58 E HA 0.220 4.569 4.350 -0.002 0.000 0.254 58 E C 0.045 176.647 176.600 0.004 0.000 1.213 58 E CA -0.407 55.993 56.400 0.001 0.000 0.945 58 E CB 0.508 30.209 29.700 0.002 0.000 1.057 58 E HN 0.665 nan 8.360 nan 0.000 0.479 59 E N -0.232 119.971 120.200 0.006 0.000 2.502 59 E HA -0.036 4.313 4.350 -0.002 0.000 0.261 59 E C 0.072 176.679 176.600 0.012 0.000 0.974 59 E CA 0.829 57.234 56.400 0.010 0.000 0.936 59 E CB 0.131 29.835 29.700 0.008 0.000 0.926 59 E HN 0.733 nan 8.360 nan 0.000 0.459 60 G N 3.148 111.959 108.800 0.018 0.000 2.221 60 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.265 60 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.265 60 G C 0.069 174.980 174.900 0.019 0.000 1.041 60 G CA 0.450 45.563 45.100 0.021 0.000 0.807 60 G HN 0.450 nan 8.290 nan 0.000 0.502 61 S N -1.047 114.665 115.700 0.019 0.000 2.652 61 S HA 0.736 5.205 4.470 -0.002 0.000 0.270 61 S C 0.102 174.713 174.600 0.018 0.000 1.243 61 S CA -0.060 58.146 58.200 0.010 0.000 0.999 61 S CB 1.806 65.006 63.200 -0.000 0.000 0.973 61 S HN 0.756 nan 8.310 nan 0.000 0.544 62 Q N 0.578 120.380 119.800 0.003 0.000 2.353 62 Q HA 0.641 4.980 4.340 -0.002 0.000 0.275 62 Q C -2.168 173.820 176.000 -0.019 0.000 1.029 62 Q CA -0.777 55.030 55.803 0.007 0.000 0.848 62 Q CB 1.251 29.992 28.738 0.005 0.000 1.390 62 Q HN 0.517 nan 8.270 nan 0.000 0.401 63 L N -0.403 120.816 121.223 -0.006 0.000 2.434 63 L HA 0.771 5.110 4.340 -0.002 0.000 0.260 63 L C -1.510 175.365 176.870 0.008 0.000 0.983 63 L CA -0.653 54.158 54.840 -0.049 0.000 0.820 63 L CB 2.214 44.187 42.059 -0.144 0.000 1.361 63 L HN 0.598 nan 8.230 nan 0.000 0.410 64 R N 2.002 122.451 120.500 -0.086 0.000 2.460 64 R HA 0.975 5.314 4.340 -0.002 0.000 0.303 64 R C -0.791 175.477 176.300 -0.055 0.000 0.968 64 R CA -0.535 55.559 56.100 -0.009 0.000 0.889 64 R CB 1.969 32.271 30.300 0.003 0.000 1.123 64 R HN 1.013 nan 8.270 nan 0.000 0.455 65 A N 1.264 124.207 122.820 0.205 0.000 2.556 65 A HA 0.867 5.186 4.320 -0.002 0.000 0.294 65 A C -1.547 176.261 177.584 0.373 0.000 1.091 65 A CA -0.676 51.491 52.037 0.217 0.000 0.704 65 A CB 2.055 21.096 19.000 0.068 0.000 1.300 65 A HN 0.737 nan 8.150 nan 0.000 0.406 66 A N 0.258 123.295 122.820 0.362 0.000 2.454 66 A HA 0.873 5.192 4.320 -0.002 0.000 0.302 66 A C -1.423 176.340 177.584 0.299 0.000 1.079 66 A CA -0.446 51.899 52.037 0.513 0.000 0.731 66 A CB 0.841 20.238 19.000 0.661 0.000 1.299 66 A HN 0.839 nan 8.150 nan 0.000 0.413 67 F N 2.180 122.454 119.950 0.541 0.000 2.482 67 F HA 0.474 5.000 4.527 -0.002 0.000 0.331 67 F C 0.714 176.649 175.800 0.225 0.000 1.115 67 F CA -0.426 57.732 58.000 0.263 0.000 0.955 67 F CB 2.094 41.035 39.000 -0.098 0.000 1.136 67 F HN 0.767 nan 8.300 nan 0.000 0.452 68 N N 1.101 119.757 118.700 -0.073 0.000 2.469 68 N HA 0.225 4.964 4.740 -0.002 0.000 0.286 68 N C -0.812 174.282 175.510 -0.692 0.000 1.275 68 N CA -0.867 51.711 53.050 -0.787 0.000 0.790 68 N CB 1.763 39.174 38.487 -1.793 0.000 1.446 68 N HN 0.790 nan 8.380 nan 0.000 0.501 69 N N -1.461 116.487 118.700 -1.254 0.000 2.313 69 N HA 0.166 4.905 4.740 -0.002 0.000 0.207 69 N C 0.856 176.131 175.510 -0.391 0.000 1.141 69 N CA 0.092 52.538 53.050 -1.007 0.000 0.830 69 N CB 0.012 37.507 38.487 -1.653 0.000 1.008 69 N HN 0.880 nan 8.380 nan 0.000 0.481 70 G N -0.339 108.239 108.800 -0.370 0.000 2.179 70 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.260 70 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.260 70 G C 0.452 175.143 174.900 -0.348 0.000 0.977 70 G CA 0.367 45.241 45.100 -0.376 0.000 0.641 70 G HN 0.466 nan 8.290 nan 0.000 0.533 71 S N -1.087 114.405 115.700 -0.346 0.000 3.022 71 S HA 0.491 4.960 4.470 -0.002 0.000 0.247 71 S C 1.463 175.941 174.600 -0.204 0.000 0.845 71 S CA 1.371 59.434 58.200 -0.229 0.000 1.104 71 S CB -0.452 62.645 63.200 -0.172 0.000 1.228 71 S HN 2.276 nan 8.310 nan 0.000 0.532 72 G N 1.346 110.001 108.800 -0.241 0.000 2.195 72 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.246 72 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.246 72 G C -0.208 174.680 174.900 -0.021 0.000 0.984 72 G CA -0.084 44.984 45.100 -0.052 0.000 0.633 72 G HN 0.491 nan 8.290 nan 0.000 0.525 73 Q N -0.380 119.265 119.800 -0.257 0.000 2.286 73 Q HA 0.603 4.942 4.340 -0.002 0.000 0.257 73 Q C -0.403 175.383 176.000 -0.357 0.000 0.941 73 Q CA -0.104 55.584 55.803 -0.191 0.000 0.912 73 Q CB 0.822 29.393 28.738 -0.279 0.000 1.192 73 Q HN 0.494 nan 8.270 nan 0.000 0.410 74 W N 0.630 121.986 121.300 0.094 0.000 2.882 74 W HA 0.335 4.994 4.660 -0.002 0.000 0.345 74 W C -0.402 176.436 176.519 0.531 0.000 1.125 74 W CA -0.590 56.903 57.345 0.246 0.000 1.167 74 W CB 1.612 31.168 29.460 0.160 0.000 1.431 74 W HN 0.406 nan 8.180 nan 0.000 0.543 75 D N 1.735 122.695 120.400 0.933 0.000 2.469 75 D HA 0.189 4.828 4.640 -0.002 0.000 0.251 75 D C -0.369 176.398 176.300 0.778 0.000 1.173 75 D CA -0.437 54.045 54.000 0.804 0.000 0.882 75 D CB 0.448 41.750 40.800 0.837 0.000 1.129 75 D HN 0.423 nan 8.370 nan 0.000 0.549 76 N N 2.727 121.709 118.700 0.470 0.000 2.451 76 N HA 0.123 4.862 4.740 -0.002 0.000 0.271 76 N C -0.076 175.358 175.510 -0.126 0.000 1.410 76 N CA -0.560 52.618 53.050 0.214 0.000 0.884 76 N CB -0.187 38.407 38.487 0.178 0.000 1.332 76 N HN 0.247 nan 8.380 nan 0.000 0.498 77 N N 2.025 120.576 118.700 -0.249 0.000 2.721 77 N HA -0.273 4.466 4.740 -0.002 0.000 0.249 77 N C -1.071 174.373 175.510 -0.110 0.000 1.072 77 N CA 1.328 54.177 53.050 -0.335 0.000 0.710 77 N CB -1.388 36.597 38.487 -0.838 0.000 0.993 77 N HN 0.617 nan 8.380 nan 0.000 0.547 78 Q N -2.402 117.393 119.800 -0.009 0.000 2.453 78 Q HA -0.194 4.145 4.340 -0.002 0.000 0.330 78 Q C 1.094 177.079 176.000 -0.026 0.000 1.417 78 Q CA 1.266 57.073 55.803 0.006 0.000 0.902 78 Q CB -1.855 26.891 28.738 0.013 0.000 1.154 78 Q HN 0.960 nan 8.270 nan 0.000 0.395 79 G N -0.550 108.227 108.800 -0.038 0.000 2.189 79 G HA2 -0.404 3.555 3.960 -0.002 0.000 0.267 79 G HA3 -0.404 3.555 3.960 -0.002 0.000 0.267 79 G C 0.794 175.658 174.900 -0.061 0.000 0.975 79 G CA 0.674 45.738 45.100 -0.060 0.000 0.644 79 G HN 0.479 nan 8.290 nan 0.000 0.537 80 R N 0.335 120.790 120.500 -0.075 0.000 2.210 80 R HA 0.185 4.524 4.340 -0.002 0.000 0.203 80 R C 0.553 176.815 176.300 -0.062 0.000 1.010 80 R CA 0.452 56.513 56.100 -0.065 0.000 1.008 80 R CB -0.061 30.195 30.300 -0.074 0.000 0.923 80 R HN 0.515 nan 8.270 nan 0.000 0.469 81 D N -1.337 118.991 120.400 -0.120 0.000 10.579 81 D HA -0.228 4.411 4.640 -0.002 0.000 0.361 81 D C -0.935 175.254 176.300 -0.184 0.000 3.052 81 D CA 1.084 55.039 54.000 -0.074 0.000 2.480 81 D CB -0.470 40.436 40.800 0.176 0.000 1.162 81 D HN 0.001 nan 8.370 nan 0.000 0.997 82 Y N -0.088 120.325 120.300 0.188 0.000 2.377 82 Y HA 0.347 4.896 4.550 -0.002 0.000 0.339 82 Y C 0.499 176.342 175.900 -0.094 0.000 1.011 82 Y CA -0.707 57.413 58.100 0.034 0.000 1.093 82 Y CB 1.221 39.770 38.460 0.149 0.000 1.201 82 Y HN -0.008 nan 8.280 nan 0.000 0.455 83 D N 3.541 123.875 120.400 -0.110 0.000 2.274 83 D HA 0.278 4.917 4.640 -0.002 0.000 0.239 83 D C -1.093 174.962 176.300 -0.408 0.000 1.104 83 D CA 0.060 53.971 54.000 -0.148 0.000 0.840 83 D CB 0.661 41.409 40.800 -0.088 0.000 1.100 83 D HN 0.245 nan 8.370 nan 0.000 0.477 84 F N 0.621 120.523 119.950 -0.080 0.000 2.482 84 F HA 0.277 4.803 4.527 -0.002 0.000 0.331 84 F C 0.984 176.703 175.800 -0.134 0.000 1.115 84 F CA -0.645 57.227 58.000 -0.214 0.000 0.955 84 F CB 1.798 40.704 39.000 -0.157 0.000 1.136 84 F HN 0.030 nan 8.300 nan 0.000 0.452 85 S N 0.758 116.492 115.700 0.057 0.000 2.669 85 S HA 0.344 4.813 4.470 -0.002 0.000 0.270 85 S C -0.209 174.550 174.600 0.266 0.000 1.225 85 S CA -0.701 57.601 58.200 0.171 0.000 0.991 85 S CB 0.956 64.283 63.200 0.211 0.000 0.987 85 S HN 0.576 nan 8.310 nan 0.000 0.552 86 S N 1.384 117.176 115.700 0.153 0.000 2.563 86 S HA 0.484 4.953 4.470 -0.002 0.000 0.294 86 S C 0.628 175.306 174.600 0.131 0.000 1.279 86 S CA 0.575 58.842 58.200 0.112 0.000 1.069 86 S CB -0.185 63.050 63.200 0.058 0.000 0.828 86 S HN 1.071 nan 8.310 nan 0.000 0.497 87 G N 1.705 110.550 108.800 0.074 0.000 2.293 87 G HA2 0.090 4.049 3.960 -0.002 0.000 0.282 87 G HA3 0.090 4.049 3.960 -0.002 0.000 0.282 87 G C -1.486 173.353 174.900 -0.102 0.000 1.299 87 G CA -0.687 44.393 45.100 -0.033 0.000 1.018 87 G HN 0.776 nan 8.290 nan 0.000 0.478 88 V N 1.824 121.588 119.914 -0.251 0.000 2.513 88 V HA 0.771 4.890 4.120 -0.002 0.000 0.299 88 V C -0.302 175.565 176.094 -0.379 0.000 1.035 88 V CA -0.693 61.514 62.300 -0.155 0.000 0.889 88 V CB 1.552 33.375 31.823 0.001 0.000 0.988 88 V HN 0.826 nan 8.190 nan 0.000 0.440 89 H N 1.535 120.722 119.070 0.194 0.000 2.928 89 H HA 0.565 5.120 4.556 -0.002 0.000 0.371 89 H C -0.999 174.488 175.328 0.265 0.000 1.186 89 H CA -0.573 55.618 56.048 0.238 0.000 1.134 89 H CB 2.633 32.638 29.762 0.406 0.000 1.824 89 H HN 0.530 nan 8.280 nan 0.000 0.554 90 T N 2.539 117.299 114.554 0.342 0.000 2.840 90 T HA 0.242 4.591 4.350 -0.002 0.000 0.287 90 T C -0.482 174.378 174.700 0.267 0.000 0.991 90 T CA -0.637 61.625 62.100 0.270 0.000 0.964 90 T CB 1.220 70.118 68.868 0.050 0.000 0.954 90 T HN 0.214 nan 8.240 nan 0.000 0.438 91 L N 3.929 125.320 121.223 0.280 0.000 2.265 91 L HA 0.841 5.180 4.340 -0.002 0.000 0.289 91 L C -0.589 176.326 176.870 0.075 0.000 1.033 91 L CA -0.343 54.587 54.840 0.149 0.000 0.814 91 L CB 0.329 42.438 42.059 0.083 0.000 1.203 91 L HN 0.749 nan 8.230 nan 0.000 0.423 92 A N 3.450 126.285 122.820 0.025 0.000 2.381 92 A HA 0.601 4.920 4.320 -0.002 0.000 0.299 92 A C -0.640 176.905 177.584 -0.065 0.000 1.049 92 A CA -0.520 51.482 52.037 -0.058 0.000 0.715 92 A CB 0.610 19.631 19.000 0.036 0.000 1.222 92 A HN 0.785 nan 8.150 nan 0.000 0.428 93 D N 1.977 122.302 120.400 -0.125 0.000 2.735 93 D HA -0.199 4.440 4.640 -0.002 0.000 0.235 93 D C 1.226 177.542 176.300 0.027 0.000 1.175 93 D CA 2.548 56.511 54.000 -0.062 0.000 0.683 93 D CB -1.302 39.463 40.800 -0.058 0.000 1.008 93 D HN 2.024 nan 8.370 nan 0.000 0.416 94 G N -0.146 108.703 108.800 0.081 0.000 2.196 94 G HA2 -0.396 3.563 3.960 -0.002 0.000 0.268 94 G HA3 -0.396 3.563 3.960 -0.002 0.000 0.268 94 G C 0.309 175.317 174.900 0.179 0.000 0.975 94 G CA 0.943 46.173 45.100 0.218 0.000 0.648 94 G HN 0.735 nan 8.290 nan 0.000 0.538 95 R N -0.695 119.853 120.500 0.080 0.000 2.740 95 R HA 0.806 5.145 4.340 -0.002 0.000 0.282 95 R C -0.519 175.807 176.300 0.044 0.000 0.969 95 R CA -1.126 55.015 56.100 0.068 0.000 0.918 95 R CB 1.702 32.035 30.300 0.055 0.000 1.175 95 R HN 0.155 nan 8.270 nan 0.000 0.464 96 I N 3.221 123.812 120.570 0.036 0.000 2.378 96 I HA 0.365 4.535 4.170 -0.002 0.000 0.291 96 I C -0.614 175.550 176.117 0.078 0.000 0.992 96 I CA -0.818 60.509 61.300 0.046 0.000 1.154 96 I CB 1.415 39.367 38.000 -0.078 0.000 1.315 96 I HN 0.343 nan 8.210 nan 0.000 0.448 97 L N 4.654 125.950 121.223 0.123 0.000 2.341 97 L HA 0.515 4.854 4.340 -0.002 0.000 0.267 97 L C 0.087 177.063 176.870 0.176 0.000 1.009 97 L CA -0.642 54.264 54.840 0.111 0.000 0.819 97 L CB 2.254 44.340 42.059 0.045 0.000 1.323 97 L HN 0.581 nan 8.230 nan 0.000 0.425 98 S N 0.361 116.141 115.700 0.132 0.000 2.603 98 S HA 0.755 5.224 4.470 -0.002 0.000 0.268 98 S C 0.361 174.930 174.600 -0.052 0.000 1.317 98 S CA -0.046 58.166 58.200 0.021 0.000 1.012 98 S CB 1.240 64.425 63.200 -0.025 0.000 0.926 98 S HN 1.189 nan 8.310 nan 0.000 0.539 99 G N 1.191 109.921 108.800 -0.116 0.000 2.796 99 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.571 99 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.571 99 G C -0.139 174.683 174.900 -0.130 0.000 1.370 99 G CA -0.516 44.521 45.100 -0.106 0.000 0.856 99 G HN 1.534 nan 8.290 nan 0.000 0.538 100 T N -0.465 113.943 114.554 -0.243 0.000 2.788 100 T HA 0.616 4.965 4.350 -0.002 0.000 0.287 100 T C -2.163 172.144 174.700 -0.655 0.000 1.007 100 T CA -0.648 61.118 62.100 -0.557 0.000 1.005 100 T CB 1.122 69.657 68.868 -0.554 0.000 1.012 100 T HN 0.564 nan 8.240 nan 0.000 0.530 101 P HA 0.281 nan 4.420 nan 0.000 0.268 101 P C -0.270 176.633 177.300 -0.663 0.000 1.208 101 P CA -0.275 62.252 63.100 -0.955 0.000 0.777 101 P CB 0.397 31.153 31.700 -1.574 0.000 0.875 102 K N 0.000 120.163 120.400 -0.396 0.000 2.780 102 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 102 K CA 0.000 56.138 56.287 -0.248 0.000 0.838 102 K CB 0.000 32.411 32.500 -0.149 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543