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 1bre_1_B DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcQASQDIS DYLIWYQQKL GKAPNLLIYD DATA SEQUENCE ASTLETGVPS RFSGSGSGTE YTFTISSLQP EDIATYYcQQ YDDLPYTFGQ DATA SEQUENCE GTKVEIK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.045 0.000 2.045 1 D CA 0.000 54.036 54.000 0.060 0.000 0.868 1 D CB 0.000 40.830 40.800 0.050 0.000 0.688 2 I N 2.249 122.839 120.570 0.033 0.000 2.996 2 I HA 0.008 4.178 4.170 0.000 0.000 0.310 2 I C 0.945 177.079 176.117 0.029 0.000 1.225 2 I CA 0.765 62.078 61.300 0.022 0.000 1.442 2 I CB 0.223 38.223 38.000 0.001 0.000 1.334 2 I HN 0.178 nan 8.210 nan 0.000 0.550 3 Q N 6.607 126.427 119.800 0.034 0.000 2.373 3 Q HA 0.397 4.737 4.340 0.000 0.000 0.255 3 Q C -0.906 175.118 176.000 0.040 0.000 0.980 3 Q CA 0.079 55.906 55.803 0.041 0.000 0.882 3 Q CB 0.718 29.480 28.738 0.040 0.000 1.249 3 Q HN 0.465 nan 8.270 nan 0.000 0.438 4 M N 1.842 121.470 119.600 0.047 0.000 2.716 4 M HA 0.526 5.006 4.480 0.000 0.000 0.307 4 M C -1.035 175.303 176.300 0.064 0.000 1.223 4 M CA -0.585 54.742 55.300 0.044 0.000 0.871 4 M CB 1.886 34.500 32.600 0.024 0.000 1.739 4 M HN 0.724 nan 8.290 nan 0.000 0.475 5 T N 0.843 115.443 114.554 0.076 0.000 3.143 5 T HA 0.471 4.822 4.350 0.000 0.000 0.312 5 T C -0.581 174.185 174.700 0.111 0.000 0.986 5 T CA -0.697 61.456 62.100 0.087 0.000 1.024 5 T CB 2.060 70.975 68.868 0.079 0.000 1.030 5 T HN 0.523 nan 8.240 nan 0.000 0.448 6 Q N 1.242 121.113 119.800 0.118 0.000 2.204 6 Q HA 0.821 5.161 4.340 0.000 0.000 0.254 6 Q C -0.635 175.448 176.000 0.138 0.000 0.981 6 Q CA -0.729 55.166 55.803 0.154 0.000 0.897 6 Q CB 1.798 30.633 28.738 0.160 0.000 1.273 6 Q HN 0.679 nan 8.270 nan 0.000 0.464 7 S N 0.553 116.347 115.700 0.156 0.000 2.558 7 S HA 0.492 4.963 4.470 0.000 0.000 0.277 7 S C -2.815 171.858 174.600 0.121 0.000 1.143 7 S CA -1.040 57.231 58.200 0.118 0.000 0.865 7 S CB 1.478 64.736 63.200 0.096 0.000 1.102 7 S HN 0.440 nan 8.310 nan 0.000 0.454 8 P HA 0.467 nan 4.420 nan 0.000 0.317 8 P C 0.115 177.460 177.300 0.075 0.000 1.307 8 P CA -0.381 62.764 63.100 0.074 0.000 0.749 8 P CB 0.639 32.373 31.700 0.056 0.000 1.377 9 S N -1.636 114.100 115.700 0.061 0.000 2.486 9 S HA 0.108 4.578 4.470 0.000 0.000 0.220 9 S C 0.730 175.360 174.600 0.049 0.000 1.011 9 S CA 0.217 58.450 58.200 0.055 0.000 0.921 9 S CB -0.304 62.926 63.200 0.049 0.000 0.785 9 S HN 0.667 nan 8.310 nan 0.000 0.517 10 S N 0.891 116.621 115.700 0.050 0.000 2.543 10 S HA 0.695 5.165 4.470 0.000 0.000 0.274 10 S C -1.537 173.092 174.600 0.048 0.000 1.149 10 S CA -1.241 56.989 58.200 0.050 0.000 0.866 10 S CB 1.655 64.881 63.200 0.042 0.000 1.111 10 S HN 0.318 nan 8.310 nan 0.000 0.457 11 L N -1.721 119.532 121.223 0.051 0.000 2.543 11 L HA 0.881 5.221 4.340 0.000 0.000 0.265 11 L C -0.935 175.960 176.870 0.040 0.000 0.945 11 L CA -0.623 54.241 54.840 0.041 0.000 0.869 11 L CB 1.948 44.031 42.059 0.039 0.000 1.294 11 L HN 0.538 nan 8.230 nan 0.000 0.405 12 S N 2.029 117.747 115.700 0.031 0.000 2.420 12 S HA 0.896 5.366 4.470 0.000 0.000 0.313 12 S C 0.111 174.723 174.600 0.020 0.000 1.079 12 S CA -0.012 58.206 58.200 0.028 0.000 1.104 12 S CB 1.050 64.265 63.200 0.024 0.000 0.969 12 S HN 1.034 nan 8.310 nan 0.000 0.471 13 A N 3.229 126.060 122.820 0.019 0.000 2.344 13 A HA 0.908 5.228 4.320 0.000 0.000 0.307 13 A C -0.136 177.452 177.584 0.006 0.000 1.151 13 A CA -0.690 51.351 52.037 0.006 0.000 0.842 13 A CB 1.126 20.125 19.000 -0.002 0.000 1.350 13 A HN 0.624 nan 8.150 nan 0.000 0.459 14 S N -0.880 114.818 115.700 -0.004 0.000 2.621 14 S HA 0.480 4.950 4.470 0.000 0.000 0.302 14 S C -0.293 174.302 174.600 -0.009 0.000 1.093 14 S CA -0.603 57.595 58.200 -0.003 0.000 1.017 14 S CB 1.578 64.774 63.200 -0.006 0.000 1.077 14 S HN 0.660 nan 8.310 nan 0.000 0.517 15 V N 2.379 122.290 119.914 -0.005 0.000 2.486 15 V HA 0.274 4.394 4.120 0.000 0.000 0.290 15 V C 1.373 177.454 176.094 -0.022 0.000 0.991 15 V CA 1.546 63.840 62.300 -0.009 0.000 1.142 15 V CB -0.799 31.022 31.823 -0.004 0.000 0.926 15 V HN 1.316 nan 8.190 nan 0.000 0.472 16 G N 3.956 112.734 108.800 -0.036 0.000 2.134 16 G HA2 -0.169 3.791 3.960 0.000 0.000 0.209 16 G HA3 -0.169 3.791 3.960 0.000 0.000 0.209 16 G C -0.298 174.568 174.900 -0.057 0.000 0.993 16 G CA -0.129 44.940 45.100 -0.050 0.000 0.669 16 G HN 0.694 nan 8.290 nan 0.000 0.519 17 D N 0.181 120.550 120.400 -0.053 0.000 2.317 17 D HA 0.446 5.086 4.640 0.000 0.000 0.234 17 D C 0.787 177.040 176.300 -0.077 0.000 1.112 17 D CA -0.474 53.493 54.000 -0.054 0.000 0.840 17 D CB 0.838 41.617 40.800 -0.036 0.000 1.078 17 D HN 0.470 nan 8.370 nan 0.000 0.486 18 R N 2.262 122.709 120.500 -0.088 0.000 2.484 18 R HA 0.221 4.561 4.340 0.000 0.000 0.293 18 R C -1.081 175.154 176.300 -0.108 0.000 1.023 18 R CA 0.014 56.044 56.100 -0.117 0.000 1.037 18 R CB 0.259 30.494 30.300 -0.109 0.000 0.951 18 R HN 0.161 nan 8.270 nan 0.000 0.418 19 V N 4.061 123.891 119.914 -0.141 0.000 2.628 19 V HA 0.419 4.540 4.120 0.000 0.000 0.306 19 V C -0.404 175.601 176.094 -0.150 0.000 1.045 19 V CA -0.618 61.611 62.300 -0.117 0.000 0.905 19 V CB 2.318 34.080 31.823 -0.103 0.000 0.997 19 V HN 0.910 nan 8.190 nan 0.000 0.436 20 T N 5.706 120.204 114.554 -0.093 0.000 2.937 20 T HA 0.600 4.950 4.350 0.000 0.000 0.297 20 T C -0.517 174.167 174.700 -0.026 0.000 0.991 20 T CA -0.223 61.821 62.100 -0.093 0.000 0.990 20 T CB 1.073 69.894 68.868 -0.078 0.000 0.991 20 T HN 0.687 nan 8.240 nan 0.000 0.440 21 I N 0.795 121.361 120.570 -0.008 0.000 2.603 21 I HA 0.906 5.076 4.170 0.000 0.000 0.300 21 I C -0.369 175.827 176.117 0.132 0.000 1.017 21 I CA -0.823 60.529 61.300 0.086 0.000 1.098 21 I CB 2.471 40.560 38.000 0.148 0.000 1.279 21 I HN 0.640 nan 8.210 nan 0.000 0.437 22 T N 2.436 117.125 114.554 0.225 0.000 2.876 22 T HA 0.577 4.927 4.350 0.000 0.000 0.289 22 T C -1.011 173.913 174.700 0.373 0.000 1.014 22 T CA -0.549 61.725 62.100 0.290 0.000 0.986 22 T CB 1.227 70.195 68.868 0.166 0.000 1.021 22 T HN 0.791 nan 8.240 nan 0.000 0.458 23 c N 3.166 122.041 118.600 0.458 0.000 2.369 23 c HA 0.681 5.251 4.570 0.000 0.000 0.322 23 c C -0.458 173.797 174.090 0.276 0.000 1.258 23 c CA -0.412 56.099 56.329 0.305 0.000 1.487 23 c CB 0.845 43.451 42.510 0.160 0.000 2.165 23 c HN 1.010 nan 8.230 nan 0.000 0.483 24 Q N 2.235 122.145 119.800 0.183 0.000 2.316 24 Q HA 0.719 5.059 4.340 0.000 0.000 0.264 24 Q C -0.210 175.867 176.000 0.128 0.000 0.987 24 Q CA 0.038 55.934 55.803 0.156 0.000 0.852 24 Q CB 1.820 30.619 28.738 0.102 0.000 1.287 24 Q HN 0.885 nan 8.270 nan 0.000 0.448 25 A N 0.954 123.860 122.820 0.144 0.000 2.248 25 A HA 0.590 4.910 4.320 0.000 0.000 0.316 25 A C 0.273 177.898 177.584 0.067 0.000 1.101 25 A CA -0.363 51.732 52.037 0.097 0.000 0.875 25 A CB 0.715 19.783 19.000 0.113 0.000 1.207 25 A HN 0.811 nan 8.150 nan 0.000 0.504 26 S N -1.178 114.550 115.700 0.048 0.000 2.568 26 S HA 0.385 4.855 4.470 0.000 0.000 0.232 26 S C 0.223 174.840 174.600 0.029 0.000 0.975 26 S CA -0.198 58.024 58.200 0.036 0.000 0.949 26 S CB -0.178 63.042 63.200 0.032 0.000 0.829 26 S HN 0.672 nan 8.310 nan 0.000 0.479 27 Q N 0.233 120.053 119.800 0.032 0.000 2.685 27 Q HA 0.281 4.621 4.340 0.000 0.000 0.301 27 Q C -2.064 173.955 176.000 0.031 0.000 0.924 27 Q CA -0.861 54.957 55.803 0.024 0.000 0.755 27 Q CB 0.900 29.649 28.738 0.019 0.000 1.470 27 Q HN 0.166 nan 8.270 nan 0.000 0.434 28 D N 1.672 122.084 120.400 0.020 0.000 2.441 28 D HA 0.074 4.714 4.640 0.000 0.000 0.243 28 D C 0.808 177.118 176.300 0.016 0.000 1.257 28 D CA -0.022 53.990 54.000 0.020 0.000 1.027 28 D CB 0.057 40.857 40.800 -0.000 0.000 1.084 28 D HN 0.520 nan 8.370 nan 0.000 0.514 29 I N -0.095 120.498 120.570 0.038 0.000 3.528 29 I HA -0.011 4.160 4.170 0.000 0.000 0.298 29 I C 0.816 176.879 176.117 -0.091 0.000 1.281 29 I CA -0.500 60.786 61.300 -0.024 0.000 1.269 29 I CB -0.680 37.280 38.000 -0.067 0.000 1.013 29 I HN 0.225 nan 8.210 nan 0.000 0.512 30 S N 2.717 118.372 115.700 -0.074 0.000 4.157 30 S HA -0.325 4.145 4.470 0.000 0.000 0.542 30 S C 0.891 175.350 174.600 -0.235 0.000 1.864 30 S CA 1.980 60.060 58.200 -0.201 0.000 4.245 30 S CB -1.165 61.817 63.200 -0.363 0.000 0.266 30 S HN 0.918 nan 8.310 nan 0.000 0.457 31 D N 0.037 120.052 120.400 -0.641 0.000 2.527 31 D HA 0.190 4.830 4.640 0.000 0.000 0.224 31 D C -0.491 175.501 176.300 -0.514 0.000 1.217 31 D CA -0.036 53.697 54.000 -0.445 0.000 0.819 31 D CB -0.334 40.231 40.800 -0.390 0.000 1.061 31 D HN 0.524 nan 8.370 nan 0.000 0.515 32 Y N 1.564 121.609 120.300 -0.425 0.000 2.667 32 Y HA 0.489 5.039 4.550 0.000 0.000 0.340 32 Y C -0.008 175.421 175.900 -0.784 0.000 1.303 32 Y CA -1.056 56.470 58.100 -0.956 0.000 1.769 32 Y CB -0.279 37.558 38.460 -1.038 0.000 1.804 32 Y HN -0.007 nan 8.280 nan 0.000 0.451 33 L N 2.657 123.633 121.223 -0.412 0.000 2.401 33 L HA 0.742 5.082 4.340 0.000 0.000 0.266 33 L C -1.538 175.265 176.870 -0.112 0.000 0.991 33 L CA -0.757 53.834 54.840 -0.415 0.000 0.818 33 L CB 2.157 43.745 42.059 -0.786 0.000 1.321 33 L HN 0.244 nan 8.230 nan 0.000 0.413 34 I N 3.039 123.475 120.570 -0.224 0.000 2.619 34 I HA 0.416 4.586 4.170 0.000 0.000 0.292 34 I C -1.983 173.820 176.117 -0.523 0.000 1.100 34 I CA -0.561 60.616 61.300 -0.205 0.000 1.043 34 I CB 2.122 39.991 38.000 -0.218 0.000 1.239 34 I HN 0.722 nan 8.210 nan 0.000 0.420 35 W N 6.922 128.068 121.300 -0.257 0.000 2.376 35 W HA 0.526 5.187 4.660 0.000 0.000 0.312 35 W C -0.950 175.395 176.519 -0.290 0.000 1.060 35 W CA -0.198 56.999 57.345 -0.247 0.000 1.221 35 W CB 1.138 30.440 29.460 -0.263 0.000 1.281 35 W HN 0.302 nan 8.180 nan 0.000 0.456 36 Y N 1.357 121.713 120.300 0.094 0.000 2.496 36 Y HA 0.377 4.927 4.550 0.000 0.000 0.331 36 Y C 0.182 176.106 175.900 0.040 0.000 1.140 36 Y CA -1.158 56.991 58.100 0.082 0.000 1.166 36 Y CB 1.741 40.272 38.460 0.118 0.000 1.249 36 Y HN 0.266 nan 8.280 nan 0.000 0.479 37 Q N 2.688 122.549 119.800 0.102 0.000 2.325 37 Q HA 0.316 4.656 4.340 0.000 0.000 0.270 37 Q C -1.617 174.298 176.000 -0.143 0.000 1.020 37 Q CA -0.777 54.830 55.803 -0.326 0.000 0.785 37 Q CB 1.660 30.201 28.738 -0.328 0.000 1.259 37 Q HN 0.788 nan 8.270 nan 0.000 0.452 38 Q N 4.177 123.879 119.800 -0.163 0.000 2.309 38 Q HA 0.347 4.687 4.340 0.000 0.000 0.270 38 Q C -1.240 174.725 176.000 -0.058 0.000 1.023 38 Q CA -0.510 55.285 55.803 -0.013 0.000 0.758 38 Q CB 1.469 30.320 28.738 0.190 0.000 1.247 38 Q HN 0.519 nan 8.270 nan 0.000 0.455 39 K N 2.704 123.078 120.400 -0.043 0.000 2.098 39 K HA 0.288 4.608 4.320 0.000 0.000 0.257 39 K C 0.025 176.624 176.600 -0.002 0.000 0.999 39 K CA -0.668 55.604 56.287 -0.025 0.000 0.924 39 K CB 0.928 33.422 32.500 -0.011 0.000 1.028 39 K HN 0.655 nan 8.250 nan 0.000 0.466 40 L N 2.205 123.432 121.223 0.006 0.000 2.780 40 L HA -0.149 4.191 4.340 0.000 0.000 0.275 40 L C 0.807 177.680 176.870 0.005 0.000 1.153 40 L CA 0.996 55.842 54.840 0.011 0.000 0.993 40 L CB -0.691 41.377 42.059 0.015 0.000 1.319 40 L HN 1.071 nan 8.230 nan 0.000 0.479 41 G N 3.316 112.117 108.800 0.002 0.000 2.221 41 G HA2 -0.279 3.682 3.960 0.000 0.000 0.265 41 G HA3 -0.279 3.682 3.960 0.000 0.000 0.265 41 G C 0.080 174.972 174.900 -0.013 0.000 1.041 41 G CA 0.399 45.494 45.100 -0.008 0.000 0.807 41 G HN 0.630 nan 8.290 nan 0.000 0.502 42 K N -0.767 119.624 120.400 -0.015 0.000 2.433 42 K HA 0.794 5.115 4.320 0.000 0.000 0.252 42 K C 0.219 176.798 176.600 -0.034 0.000 1.015 42 K CA -0.503 55.772 56.287 -0.020 0.000 0.860 42 K CB 1.859 34.353 32.500 -0.011 0.000 1.359 42 K HN 0.586 nan 8.250 nan 0.000 0.452 43 A N 2.005 124.801 122.820 -0.040 0.000 2.440 43 A HA 0.315 4.635 4.320 0.000 0.000 0.251 43 A C -2.281 175.264 177.584 -0.066 0.000 1.089 43 A CA -1.107 50.891 52.037 -0.064 0.000 0.779 43 A CB -0.588 18.377 19.000 -0.059 0.000 1.022 43 A HN 0.322 nan 8.150 nan 0.000 0.492 44 P HA 0.055 nan 4.420 nan 0.000 0.261 44 P C -0.767 176.502 177.300 -0.050 0.000 1.183 44 P CA 0.343 63.370 63.100 -0.121 0.000 0.761 44 P CB 0.303 31.780 31.700 -0.372 0.000 0.785 45 N N 2.979 121.742 118.700 0.105 0.000 2.384 45 N HA 0.346 5.086 4.740 0.000 0.000 0.301 45 N C -1.070 174.660 175.510 0.366 0.000 1.133 45 N CA -1.017 52.148 53.050 0.192 0.000 0.853 45 N CB 0.753 39.289 38.487 0.082 0.000 1.241 45 N HN 0.224 nan 8.380 nan 0.000 0.502 46 L N 1.740 123.125 121.223 0.270 0.000 2.315 46 L HA 0.265 4.605 4.340 0.000 0.000 0.283 46 L C 0.338 177.224 176.870 0.027 0.000 1.089 46 L CA -0.350 54.514 54.840 0.040 0.000 0.833 46 L CB 0.215 42.244 42.059 -0.050 0.000 1.170 46 L HN 0.659 nan 8.230 nan 0.000 0.442 47 L N 5.572 126.802 121.223 0.012 0.000 2.286 47 L HA 0.299 4.639 4.340 0.000 0.000 0.203 47 L C -0.024 176.926 176.870 0.135 0.000 1.068 47 L CA 0.374 55.238 54.840 0.039 0.000 0.811 47 L CB 0.407 42.438 42.059 -0.047 0.000 0.989 47 L HN 0.507 nan 8.230 nan 0.000 0.467 48 I N -1.904 118.767 120.570 0.170 0.000 2.802 48 I HA 0.252 4.423 4.170 0.000 0.000 0.298 48 I C -0.774 175.510 176.117 0.277 0.000 1.176 48 I CA -0.674 60.763 61.300 0.228 0.000 1.025 48 I CB 2.289 40.460 38.000 0.285 0.000 1.243 48 I HN -0.077 nan 8.210 nan 0.000 0.424 49 Y N 0.420 120.771 120.300 0.085 0.000 3.175 49 Y HA 0.500 5.050 4.550 0.000 0.000 0.313 49 Y C -0.147 175.869 175.900 0.193 0.000 1.525 49 Y CA -1.572 56.598 58.100 0.117 0.000 0.992 49 Y CB -0.480 38.008 38.460 0.048 0.000 1.347 49 Y HN 0.579 nan 8.280 nan 0.000 0.691 50 D N 0.899 121.568 120.400 0.449 0.000 2.989 50 D HA -0.253 4.387 4.640 0.000 0.000 0.205 50 D C 1.336 177.692 176.300 0.093 0.000 1.255 50 D CA 1.479 55.612 54.000 0.221 0.000 0.618 50 D CB -1.021 39.873 40.800 0.157 0.000 0.962 50 D HN 1.170 nan 8.370 nan 0.000 0.392 51 A N -0.210 122.669 122.820 0.097 0.000 4.411 51 A HA -0.407 3.914 4.320 0.000 0.000 0.252 51 A C 1.788 179.523 177.584 0.251 0.000 0.659 51 A CA 2.974 55.106 52.037 0.159 0.000 1.147 51 A CB -1.789 17.367 19.000 0.261 0.000 1.142 51 A HN 1.220 nan 8.150 nan 0.000 0.682 52 S N -3.921 111.863 115.700 0.141 0.000 2.760 52 S HA 0.293 4.763 4.470 0.000 0.000 0.263 52 S C 0.183 174.784 174.600 0.003 0.000 1.007 52 S CA 0.898 59.155 58.200 0.095 0.000 1.358 52 S CB -0.279 62.962 63.200 0.068 0.000 1.228 52 S HN 0.921 nan 8.310 nan 0.000 0.684 53 T N 4.243 118.731 114.554 -0.111 0.000 2.855 53 T HA 0.397 4.747 4.350 0.000 0.000 0.290 53 T C 0.242 174.748 174.700 -0.323 0.000 0.941 53 T CA -0.281 61.632 62.100 -0.312 0.000 1.030 53 T CB -0.020 68.477 68.868 -0.617 0.000 0.935 53 T HN 0.352 nan 8.240 nan 0.000 0.564 54 L N 2.818 123.983 121.223 -0.098 0.000 2.573 54 L HA 0.050 4.390 4.340 0.000 0.000 0.290 54 L C 0.945 177.848 176.870 0.055 0.000 1.247 54 L CA 0.033 54.888 54.840 0.025 0.000 0.876 54 L CB 0.279 42.373 42.059 0.058 0.000 1.123 54 L HN 0.538 nan 8.230 nan 0.000 0.505 55 E N 1.851 122.153 120.200 0.170 0.000 2.249 55 E HA 0.098 4.448 4.350 0.000 0.000 0.280 55 E C -0.279 176.409 176.600 0.146 0.000 1.016 55 E CA -0.616 55.931 56.400 0.244 0.000 0.830 55 E CB 1.096 30.937 29.700 0.234 0.000 1.081 55 E HN 0.485 nan 8.360 nan 0.000 0.395 56 T N 2.168 116.801 114.554 0.131 0.000 2.833 56 T HA 0.392 4.742 4.350 0.000 0.000 0.254 56 T C 0.898 175.647 174.700 0.081 0.000 0.972 56 T CA 0.218 62.374 62.100 0.093 0.000 1.246 56 T CB -0.458 68.458 68.868 0.080 0.000 0.949 56 T HN 0.665 nan 8.240 nan 0.000 0.567 57 G N 1.906 110.758 108.800 0.086 0.000 3.578 57 G HA2 0.014 3.974 3.960 0.000 0.000 0.220 57 G HA3 0.014 3.974 3.960 0.000 0.000 0.220 57 G C -0.123 174.840 174.900 0.105 0.000 0.933 57 G CA -0.322 44.828 45.100 0.082 0.000 0.847 57 G HN 0.769 nan 8.290 nan 0.000 0.612 58 V N 2.402 122.392 119.914 0.127 0.000 2.715 58 V HA 0.390 4.511 4.120 0.000 0.000 0.299 58 V C -1.454 174.788 176.094 0.246 0.000 1.054 58 V CA -0.939 61.473 62.300 0.187 0.000 1.077 58 V CB 1.021 32.954 31.823 0.184 0.000 0.972 58 V HN 0.120 nan 8.190 nan 0.000 0.484 59 P HA 0.114 nan 4.420 nan 0.000 0.268 59 P C 0.836 178.248 177.300 0.185 0.000 1.205 59 P CA -0.018 63.230 63.100 0.248 0.000 0.771 59 P CB 0.615 32.472 31.700 0.261 0.000 0.858 60 S N 3.733 119.465 115.700 0.053 0.000 2.400 60 S HA -0.251 4.219 4.470 0.000 0.000 0.232 60 S C 1.687 176.236 174.600 -0.085 0.000 1.025 60 S CA 0.956 59.160 58.200 0.006 0.000 0.993 60 S CB -0.766 62.423 63.200 -0.018 0.000 0.808 60 S HN 0.605 nan 8.310 nan 0.000 0.478 61 R N 0.881 121.251 120.500 -0.217 0.000 2.261 61 R HA -0.060 4.280 4.340 0.000 0.000 0.236 61 R C -0.543 175.423 176.300 -0.558 0.000 1.141 61 R CA 0.766 56.623 56.100 -0.406 0.000 1.001 61 R CB -0.677 29.314 30.300 -0.516 0.000 0.866 61 R HN 0.437 nan 8.270 nan 0.000 0.468 62 F N 1.624 121.493 119.950 -0.135 0.000 2.410 62 F HA 0.319 4.846 4.527 0.000 0.000 0.349 62 F C 0.384 176.061 175.800 -0.205 0.000 1.117 62 F CA -0.554 57.300 58.000 -0.243 0.000 1.104 62 F CB 1.697 40.712 39.000 0.027 0.000 1.122 62 F HN 0.044 nan 8.300 nan 0.000 0.483 63 S N 2.083 117.657 115.700 -0.210 0.000 2.549 63 S HA 0.937 5.407 4.470 0.000 0.000 0.280 63 S C -0.742 173.743 174.600 -0.192 0.000 1.109 63 S CA -0.590 57.526 58.200 -0.140 0.000 0.905 63 S CB 1.906 65.012 63.200 -0.157 0.000 1.081 63 S HN 0.975 nan 8.310 nan 0.000 0.477 64 G N 0.908 109.673 108.800 -0.059 0.000 2.638 64 G HA2 0.730 4.690 3.960 0.000 0.000 0.302 64 G HA3 0.730 4.690 3.960 0.000 0.000 0.302 64 G C -0.683 174.237 174.900 0.033 0.000 1.365 64 G CA -0.312 44.767 45.100 -0.035 0.000 0.987 64 G HN 1.560 nan 8.290 nan 0.000 0.495 65 S N -0.440 115.298 115.700 0.064 0.000 2.843 65 S HA 0.952 5.422 4.470 0.000 0.000 0.301 65 S C 0.149 174.828 174.600 0.131 0.000 1.206 65 S CA -0.048 58.198 58.200 0.077 0.000 0.875 65 S CB 1.359 64.560 63.200 0.003 0.000 1.248 65 S HN 2.660 nan 8.310 nan 0.000 0.555 66 G N -0.082 108.738 108.800 0.033 0.000 2.690 66 G HA2 0.417 4.378 3.960 0.000 0.000 0.686 66 G HA3 0.417 4.378 3.960 0.000 0.000 0.686 66 G C -0.442 174.329 174.900 -0.215 0.000 1.277 66 G CA -0.078 44.965 45.100 -0.093 0.000 0.799 66 G HN 2.240 nan 8.290 nan 0.000 0.613 67 S N -0.219 115.205 115.700 -0.459 0.000 2.596 67 S HA 1.006 5.477 4.470 0.000 0.000 0.270 67 S C 1.171 175.452 174.600 -0.532 0.000 1.155 67 S CA 0.628 58.566 58.200 -0.436 0.000 0.827 67 S CB 1.510 64.628 63.200 -0.135 0.000 1.130 67 S HN 3.060 nan 8.310 nan 0.000 0.467 68 G N 1.352 109.999 108.800 -0.254 0.000 2.889 68 G HA2 -0.335 3.626 3.960 0.000 0.000 0.308 68 G HA3 -0.335 3.626 3.960 0.000 0.000 0.308 68 G C 0.861 175.720 174.900 -0.069 0.000 1.248 68 G CA 0.828 45.859 45.100 -0.116 0.000 0.982 68 G HN 1.481 nan 8.290 nan 0.000 0.571 69 T N 2.169 116.648 114.554 -0.126 0.000 3.040 69 T HA 0.365 4.715 4.350 0.000 0.000 0.250 69 T C 0.419 175.095 174.700 -0.041 0.000 1.058 69 T CA 1.321 63.413 62.100 -0.015 0.000 0.988 69 T CB -0.076 68.787 68.868 -0.008 0.000 0.993 69 T HN 0.488 nan 8.240 nan 0.000 0.519 70 E N 0.305 120.318 120.200 -0.312 0.000 2.293 70 E HA 0.498 4.848 4.350 0.000 0.000 0.270 70 E C -1.780 174.507 176.600 -0.522 0.000 0.879 70 E CA -0.691 55.581 56.400 -0.213 0.000 0.756 70 E CB 2.275 31.910 29.700 -0.108 0.000 1.208 70 E HN 0.223 nan 8.360 nan 0.000 0.428 71 Y N -0.406 119.984 120.300 0.149 0.000 2.544 71 Y HA 0.356 4.907 4.550 0.000 0.000 0.342 71 Y C 0.034 176.104 175.900 0.284 0.000 1.062 71 Y CA -0.860 57.376 58.100 0.225 0.000 1.023 71 Y CB 2.353 41.008 38.460 0.325 0.000 1.308 71 Y HN 0.445 nan 8.280 nan 0.000 0.457 72 T N -0.752 113.994 114.554 0.319 0.000 2.893 72 T HA 0.735 5.085 4.350 0.000 0.000 0.291 72 T C -1.536 173.086 174.700 -0.131 0.000 1.028 72 T CA -0.676 61.492 62.100 0.112 0.000 0.995 72 T CB 1.816 70.696 68.868 0.020 0.000 1.051 72 T HN 0.467 nan 8.240 nan 0.000 0.470 73 F N 1.447 121.002 119.950 -0.659 0.000 2.522 73 F HA 0.759 5.286 4.527 0.000 0.000 0.324 73 F C -0.734 174.780 175.800 -0.477 0.000 1.077 73 F CA -0.268 57.173 58.000 -0.931 0.000 0.944 73 F CB 2.237 40.146 39.000 -1.818 0.000 1.175 73 F HN 0.832 nan 8.300 nan 0.000 0.468 74 T N 6.397 120.335 114.554 -1.027 0.000 2.909 74 T HA 0.616 4.966 4.350 0.000 0.000 0.299 74 T C -0.943 173.197 174.700 -0.933 0.000 1.073 74 T CA -0.530 61.110 62.100 -0.766 0.000 0.999 74 T CB 1.666 70.280 68.868 -0.423 0.000 1.098 74 T HN 0.458 nan 8.240 nan 0.000 0.477 75 I N 2.352 122.537 120.570 -0.642 0.000 2.468 75 I HA 0.224 4.394 4.170 0.000 0.000 0.284 75 I C 1.358 177.254 176.117 -0.369 0.000 1.038 75 I CA -0.739 60.225 61.300 -0.559 0.000 1.083 75 I CB 2.026 39.768 38.000 -0.430 0.000 1.223 75 I HN 0.799 nan 8.210 nan 0.000 0.443 76 S N 3.742 119.243 115.700 -0.331 0.000 2.335 76 S HA -0.045 4.425 4.470 0.000 0.000 0.216 76 S C 0.876 175.365 174.600 -0.185 0.000 1.032 76 S CA 0.640 58.704 58.200 -0.226 0.000 1.000 76 S CB -0.255 62.830 63.200 -0.192 0.000 0.928 76 S HN 0.656 nan 8.310 nan 0.000 0.434 77 S N 1.880 117.465 115.700 -0.192 0.000 2.433 77 S HA 0.658 5.128 4.470 0.000 0.000 0.310 77 S C -0.899 173.607 174.600 -0.157 0.000 1.097 77 S CA -0.876 57.238 58.200 -0.143 0.000 1.103 77 S CB 1.319 64.449 63.200 -0.118 0.000 0.992 77 S HN 0.352 nan 8.310 nan 0.000 0.469 78 L N 3.585 124.743 121.223 -0.108 0.000 2.295 78 L HA 0.378 4.718 4.340 0.000 0.000 0.288 78 L C -0.128 176.723 176.870 -0.031 0.000 1.079 78 L CA 0.331 55.128 54.840 -0.072 0.000 0.830 78 L CB 0.312 42.348 42.059 -0.039 0.000 1.200 78 L HN 0.784 nan 8.230 nan 0.000 0.438 79 Q N 5.629 125.419 119.800 -0.017 0.000 2.204 79 Q HA 0.399 4.739 4.340 0.000 0.000 0.254 79 Q C -1.688 174.345 176.000 0.056 0.000 0.981 79 Q CA -1.669 54.142 55.803 0.013 0.000 0.897 79 Q CB 0.659 29.400 28.738 0.005 0.000 1.273 79 Q HN 0.382 nan 8.270 nan 0.000 0.464 80 P HA -0.282 nan 4.420 nan 0.000 0.219 80 P C 0.215 177.567 177.300 0.086 0.000 1.161 80 P CA 1.622 64.758 63.100 0.060 0.000 0.909 80 P CB 0.225 31.953 31.700 0.046 0.000 0.793 81 E N -0.983 119.276 120.200 0.098 0.000 2.331 81 E HA -0.157 4.193 4.350 0.000 0.000 0.199 81 E C 1.358 178.064 176.600 0.176 0.000 1.008 81 E CA 1.033 57.506 56.400 0.122 0.000 0.843 81 E CB -0.947 28.830 29.700 0.128 0.000 0.761 81 E HN 0.403 nan 8.360 nan 0.000 0.507 82 D N 0.135 120.669 120.400 0.222 0.000 2.347 82 D HA -0.005 4.635 4.640 0.000 0.000 0.215 82 D C 0.339 176.835 176.300 0.326 0.000 0.976 82 D CA 0.196 54.407 54.000 0.351 0.000 0.884 82 D CB 0.045 41.059 40.800 0.358 0.000 0.915 82 D HN 0.255 nan 8.370 nan 0.000 0.526 83 I N 1.703 122.392 120.570 0.198 0.000 2.691 83 I HA 0.081 4.251 4.170 0.000 0.000 0.288 83 I C 0.577 176.768 176.117 0.123 0.000 1.143 83 I CA 0.125 61.523 61.300 0.162 0.000 1.364 83 I CB -0.123 37.938 38.000 0.102 0.000 1.435 83 I HN -0.088 nan 8.210 nan 0.000 0.551 84 A N 4.763 127.662 122.820 0.131 0.000 2.515 84 A HA 0.756 5.076 4.320 0.000 0.000 0.299 84 A C -0.653 176.901 177.584 -0.049 0.000 1.179 84 A CA -0.558 51.448 52.037 -0.051 0.000 0.656 84 A CB 1.478 20.322 19.000 -0.260 0.000 1.306 84 A HN 0.369 nan 8.150 nan 0.000 0.459 85 T N 0.879 115.327 114.554 -0.177 0.000 2.797 85 T HA 0.626 4.976 4.350 0.000 0.000 0.279 85 T C -1.629 172.861 174.700 -0.350 0.000 0.991 85 T CA 0.278 62.270 62.100 -0.179 0.000 0.979 85 T CB 0.335 69.060 68.868 -0.239 0.000 0.943 85 T HN 0.335 nan 8.240 nan 0.000 0.444 86 Y N 2.135 122.286 120.300 -0.248 0.000 2.335 86 Y HA 0.564 5.114 4.550 0.000 0.000 0.338 86 Y C -0.475 175.290 175.900 -0.225 0.000 0.977 86 Y CA -1.022 56.994 58.100 -0.141 0.000 1.114 86 Y CB 1.008 39.444 38.460 -0.042 0.000 1.182 86 Y HN 0.580 nan 8.280 nan 0.000 0.463 87 Y N 1.501 121.963 120.300 0.270 0.000 2.549 87 Y HA 0.645 5.195 4.550 0.000 0.000 0.339 87 Y C 0.402 176.287 175.900 -0.025 0.000 1.053 87 Y CA -1.344 56.866 58.100 0.184 0.000 1.105 87 Y CB 1.390 40.019 38.460 0.282 0.000 1.258 87 Y HN 0.758 nan 8.280 nan 0.000 0.478 88 c N 0.430 118.934 118.600 -0.161 0.000 2.710 88 c HA 0.889 5.459 4.570 0.000 0.000 0.367 88 c C -0.940 172.921 174.090 -0.381 0.000 1.315 88 c CA -0.553 55.340 56.329 -0.728 0.000 1.764 88 c CB 1.839 43.474 42.510 -1.459 0.000 2.182 88 c HN 0.901 nan 8.230 nan 0.000 0.491 89 Q N 0.900 120.408 119.800 -0.486 0.000 2.468 89 Q HA 0.353 4.693 4.340 0.000 0.000 0.263 89 Q C -1.978 173.819 176.000 -0.338 0.000 0.979 89 Q CA -0.001 55.516 55.803 -0.476 0.000 0.932 89 Q CB 2.073 30.354 28.738 -0.761 0.000 1.462 89 Q HN 0.975 nan 8.270 nan 0.000 0.403 90 Q N 2.410 122.047 119.800 -0.273 0.000 2.331 90 Q HA 0.297 4.637 4.340 0.000 0.000 0.257 90 Q C -0.891 174.895 176.000 -0.356 0.000 0.957 90 Q CA -0.274 55.362 55.803 -0.279 0.000 0.923 90 Q CB 0.270 28.863 28.738 -0.242 0.000 1.212 90 Q HN 0.608 nan 8.270 nan 0.000 0.443 91 Y N 0.489 120.493 120.300 -0.493 0.000 2.801 91 Y HA 0.371 4.921 4.550 0.000 0.000 0.340 91 Y C 0.160 175.588 175.900 -0.787 0.000 1.088 91 Y CA -0.835 56.705 58.100 -0.934 0.000 1.444 91 Y CB -0.064 38.078 38.460 -0.531 0.000 1.251 91 Y HN 0.769 nan 8.280 nan 0.000 0.522 92 D N 0.700 120.738 120.400 -0.603 0.000 2.259 92 D HA -0.019 4.621 4.640 0.000 0.000 0.216 92 D C -0.385 175.775 176.300 -0.234 0.000 0.961 92 D CA 0.807 54.608 54.000 -0.332 0.000 0.878 92 D CB 0.413 41.157 40.800 -0.093 0.000 1.009 92 D HN 0.421 nan 8.370 nan 0.000 0.490 93 D N -0.349 119.931 120.400 -0.200 0.000 2.891 93 D HA 0.168 4.808 4.640 0.000 0.000 0.224 93 D C -1.075 175.338 176.300 0.190 0.000 1.321 93 D CA -0.725 53.290 54.000 0.025 0.000 0.929 93 D CB 0.829 41.642 40.800 0.023 0.000 1.551 93 D HN -0.119 nan 8.370 nan 0.000 0.574 94 L N 4.323 125.781 121.223 0.393 0.000 2.543 94 L HA 0.206 4.546 4.340 0.000 0.000 0.285 94 L C -1.705 175.263 176.870 0.164 0.000 1.236 94 L CA -0.672 54.361 54.840 0.321 0.000 0.871 94 L CB -0.196 41.936 42.059 0.122 0.000 1.121 94 L HN 0.507 nan 8.230 nan 0.000 0.501 95 P HA 0.026 nan 4.420 nan 0.000 0.281 95 P C -0.881 176.588 177.300 0.281 0.000 1.286 95 P CA -0.566 62.627 63.100 0.157 0.000 0.772 95 P CB 0.205 31.959 31.700 0.090 0.000 0.862 96 Y N 2.036 122.358 120.300 0.037 0.000 2.849 96 Y HA -0.020 4.531 4.550 0.000 0.000 0.362 96 Y C 1.560 177.497 175.900 0.061 0.000 1.320 96 Y CA 0.011 58.128 58.100 0.027 0.000 1.678 96 Y CB -1.260 37.211 38.460 0.017 0.000 1.220 96 Y HN 0.296 nan 8.280 nan 0.000 0.518 97 T N 1.893 116.533 114.554 0.143 0.000 2.767 97 T HA 0.614 4.964 4.350 0.000 0.000 0.288 97 T C 0.039 174.786 174.700 0.078 0.000 0.963 97 T CA -0.767 61.426 62.100 0.155 0.000 1.019 97 T CB 0.765 69.692 68.868 0.098 0.000 0.923 97 T HN 0.151 nan 8.240 nan 0.000 0.468 98 F N 1.453 121.408 119.950 0.007 0.000 2.234 98 F HA 0.677 5.204 4.527 0.000 0.000 0.292 98 F C 1.466 177.267 175.800 0.002 0.000 1.187 98 F CA -0.230 57.770 58.000 -0.000 0.000 1.128 98 F CB 0.221 39.212 39.000 -0.016 0.000 1.507 98 F HN 0.915 nan 8.300 nan 0.000 0.512 99 G N -0.949 108.008 108.800 0.260 0.000 2.568 99 G HA2 0.314 4.274 3.960 0.000 0.000 0.313 99 G HA3 0.314 4.274 3.960 0.000 0.000 0.313 99 G C -0.038 175.004 174.900 0.237 0.000 1.227 99 G CA -0.444 44.752 45.100 0.160 0.000 0.979 99 G HN 0.530 nan 8.290 nan 0.000 0.486 100 Q N 0.032 119.935 119.800 0.172 0.000 2.197 100 Q HA 0.109 4.449 4.340 0.000 0.000 0.207 100 Q C 0.944 177.066 176.000 0.203 0.000 0.984 100 Q CA 1.776 57.678 55.803 0.164 0.000 0.869 100 Q CB -0.535 28.271 28.738 0.112 0.000 0.906 100 Q HN 1.931 nan 8.270 nan 0.000 0.426 101 G N -0.400 108.503 108.800 0.172 0.000 2.675 101 G HA2 -0.138 3.822 3.960 0.000 0.000 0.686 101 G HA3 -0.138 3.822 3.960 0.000 0.000 0.686 101 G C -0.880 173.999 174.900 -0.035 0.000 1.215 101 G CA -0.171 44.911 45.100 -0.030 0.000 0.777 101 G HN 0.258 nan 8.290 nan 0.000 0.638 102 T N 1.512 116.023 114.554 -0.072 0.000 2.881 102 T HA 0.530 4.880 4.350 0.000 0.000 0.290 102 T C 0.076 174.798 174.700 0.036 0.000 1.000 102 T CA -0.666 61.454 62.100 0.033 0.000 0.978 102 T CB 1.827 70.767 68.868 0.120 0.000 0.997 102 T HN 0.669 nan 8.240 nan 0.000 0.443 103 K N 3.299 123.725 120.400 0.043 0.000 2.250 103 K HA 0.423 4.744 4.320 0.000 0.000 0.280 103 K C -0.608 176.052 176.600 0.100 0.000 1.098 103 K CA -0.434 55.888 56.287 0.059 0.000 0.916 103 K CB 0.261 32.785 32.500 0.039 0.000 1.209 103 K HN 0.358 nan 8.250 nan 0.000 0.461 104 V N 4.914 124.925 119.914 0.162 0.000 2.356 104 V HA 0.121 4.242 4.120 0.000 0.000 0.258 104 V C 0.306 176.477 176.094 0.128 0.000 1.065 104 V CA -0.224 62.175 62.300 0.165 0.000 0.935 104 V CB 0.471 32.458 31.823 0.273 0.000 1.061 104 V HN 0.751 nan 8.190 nan 0.000 0.484 105 E N 2.690 122.942 120.200 0.086 0.000 2.248 105 E HA 0.498 4.848 4.350 0.000 0.000 0.272 105 E C -0.830 175.806 176.600 0.058 0.000 1.008 105 E CA -0.922 55.518 56.400 0.067 0.000 0.856 105 E CB 2.221 31.951 29.700 0.050 0.000 1.120 105 E HN 0.492 nan 8.360 nan 0.000 0.397 106 I N 2.351 122.951 120.570 0.051 0.000 2.577 106 I HA 0.204 4.374 4.170 0.000 0.000 0.300 106 I C -0.110 176.024 176.117 0.029 0.000 0.990 106 I CA 0.163 61.487 61.300 0.040 0.000 1.283 106 I CB 1.180 39.204 38.000 0.040 0.000 1.411 106 I HN 0.364 nan 8.210 nan 0.000 0.515 107 K N 0.000 120.413 120.400 0.021 0.000 2.780 107 K HA 0.000 4.320 4.320 0.000 0.000 0.191 107 K CA 0.000 56.296 56.287 0.015 0.000 0.838 107 K CB 0.000 32.507 32.500 0.011 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543