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 2bx5_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRASQSIS SYLNWYQQKP GKAPKLLIYA DATA SEQUENCE ASSLQSGVPS RFSGSGSGTD FTLTISSLQP EDFATYYcQQ SYSTPNTFGQ DATA SEQUENCE GTKVEI 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 0.000 176.320 176.300 0.033 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 0.012 120.603 120.570 0.035 0.000 2.525 2 I HA 0.427 4.597 4.170 -0.000 0.000 0.301 2 I C 0.022 176.153 176.117 0.023 0.000 0.992 2 I CA -0.572 60.747 61.300 0.031 0.000 1.162 2 I CB 1.066 39.089 38.000 0.039 0.000 1.332 2 I HN 0.311 nan 8.210 nan 0.000 0.458 3 Q N 4.584 124.395 119.800 0.018 0.000 2.340 3 Q HA 0.546 4.886 4.340 -0.000 0.000 0.268 3 Q C -1.022 174.985 176.000 0.012 0.000 1.031 3 Q CA -0.721 55.094 55.803 0.020 0.000 0.804 3 Q CB 2.783 31.535 28.738 0.022 0.000 1.286 3 Q HN 0.397 nan 8.270 nan 0.000 0.448 4 M N 2.252 121.861 119.600 0.016 0.000 2.167 4 M HA 0.370 4.850 4.480 -0.000 0.000 0.333 4 M C -0.401 175.917 176.300 0.030 0.000 1.030 4 M CA -0.586 54.715 55.300 0.003 0.000 0.963 4 M CB 1.105 33.688 32.600 -0.028 0.000 1.589 4 M HN 0.483 nan 8.290 nan 0.000 0.431 5 T N 1.191 115.766 114.554 0.035 0.000 2.934 5 T HA 0.652 5.002 4.350 -0.000 0.000 0.328 5 T C -0.405 174.338 174.700 0.071 0.000 1.068 5 T CA -0.919 61.212 62.100 0.052 0.000 1.018 5 T CB 0.765 69.662 68.868 0.048 0.000 1.009 5 T HN 0.677 nan 8.240 nan 0.000 0.471 6 Q N 1.804 121.652 119.800 0.080 0.000 2.274 6 Q HA 0.777 5.117 4.340 -0.000 0.000 0.260 6 Q C -0.895 175.160 176.000 0.091 0.000 0.974 6 Q CA -0.950 54.921 55.803 0.114 0.000 0.876 6 Q CB 1.846 30.674 28.738 0.150 0.000 1.297 6 Q HN 0.674 nan 8.270 nan 0.000 0.446 7 S N 0.888 116.648 115.700 0.100 0.000 2.536 7 S HA 0.642 5.112 4.470 -0.000 0.000 0.271 7 S C -2.967 171.668 174.600 0.058 0.000 1.134 7 S CA -1.472 56.767 58.200 0.065 0.000 0.897 7 S CB 1.637 64.870 63.200 0.054 0.000 1.094 7 S HN 0.524 nan 8.310 nan 0.000 0.473 8 P HA 0.324 nan 4.420 nan 0.000 0.274 8 P C 0.443 177.753 177.300 0.017 0.000 1.237 8 P CA -0.498 62.612 63.100 0.017 0.000 0.793 8 P CB 0.753 32.452 31.700 -0.001 0.000 0.977 9 S N 0.164 115.873 115.700 0.014 0.000 2.607 9 S HA 0.163 4.633 4.470 -0.000 0.000 0.224 9 S C 0.325 174.923 174.600 -0.003 0.000 0.969 9 S CA 0.531 58.736 58.200 0.008 0.000 0.927 9 S CB -0.716 62.492 63.200 0.014 0.000 0.772 9 S HN 0.577 nan 8.310 nan 0.000 0.533 10 S N -0.582 115.115 115.700 -0.004 0.000 2.715 10 S HA 0.513 4.983 4.470 -0.000 0.000 0.290 10 S C -2.508 172.088 174.600 -0.007 0.000 1.008 10 S CA -0.743 57.454 58.200 -0.006 0.000 0.850 10 S CB 0.361 63.563 63.200 0.003 0.000 1.059 10 S HN 0.130 nan 8.310 nan 0.000 0.455 11 L N 2.645 123.863 121.223 -0.007 0.000 2.505 11 L HA 0.816 5.156 4.340 -0.000 0.000 0.259 11 L C -1.010 175.864 176.870 0.007 0.000 0.952 11 L CA -0.053 54.779 54.840 -0.014 0.000 0.840 11 L CB 2.073 44.105 42.059 -0.046 0.000 1.358 11 L HN 0.806 nan 8.230 nan 0.000 0.409 12 S N 1.687 117.392 115.700 0.009 0.000 2.668 12 S HA 0.967 5.436 4.470 -0.000 0.000 0.277 12 S C -0.350 174.256 174.600 0.010 0.000 1.170 12 S CA -0.152 58.064 58.200 0.026 0.000 0.994 12 S CB 1.845 65.069 63.200 0.039 0.000 1.051 12 S HN 0.879 nan 8.310 nan 0.000 0.484 13 A N 2.315 125.140 122.820 0.009 0.000 3.423 13 A HA 1.004 5.324 4.320 -0.000 0.000 0.226 13 A C -0.260 177.327 177.584 0.006 0.000 1.055 13 A CA -0.406 51.629 52.037 -0.003 0.000 0.786 13 A CB 0.694 19.680 19.000 -0.023 0.000 1.400 13 A HN 1.273 nan 8.150 nan 0.000 0.673 14 S N -1.645 114.052 115.700 -0.004 0.000 2.685 14 S HA 0.632 5.102 4.470 -0.000 0.000 0.282 14 S C -0.454 174.141 174.600 -0.008 0.000 1.159 14 S CA -0.298 57.901 58.200 -0.001 0.000 0.833 14 S CB 0.586 63.784 63.200 -0.003 0.000 1.151 14 S HN 1.307 nan 8.310 nan 0.000 0.485 15 V N 1.556 121.468 119.914 -0.004 0.000 2.975 15 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 15 V C 1.942 178.024 176.094 -0.020 0.000 1.186 15 V CA 1.613 63.908 62.300 -0.008 0.000 1.311 15 V CB -0.539 31.282 31.823 -0.004 0.000 0.917 15 V HN 2.010 nan 8.190 nan 0.000 0.512 16 G N 2.667 111.450 108.800 -0.028 0.000 2.180 16 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.263 16 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.263 16 G C -0.088 174.785 174.900 -0.044 0.000 0.989 16 G CA 0.590 45.669 45.100 -0.036 0.000 0.692 16 G HN 0.898 nan 8.290 nan 0.000 0.526 17 D N -0.927 119.444 120.400 -0.049 0.000 2.268 17 D HA 0.559 5.199 4.640 -0.000 0.000 0.249 17 D C 0.452 176.705 176.300 -0.079 0.000 1.008 17 D CA -0.912 53.055 54.000 -0.055 0.000 0.939 17 D CB 0.575 41.349 40.800 -0.043 0.000 1.170 17 D HN 0.135 nan 8.370 nan 0.000 0.468 18 R N 2.538 122.989 120.500 -0.080 0.000 2.215 18 R HA 0.380 4.720 4.340 -0.000 0.000 0.336 18 R C -1.405 174.830 176.300 -0.109 0.000 0.996 18 R CA -0.526 55.512 56.100 -0.103 0.000 0.847 18 R CB 0.385 30.630 30.300 -0.091 0.000 1.127 18 R HN 0.241 nan 8.270 nan 0.000 0.465 19 V N 4.174 124.002 119.914 -0.144 0.000 2.407 19 V HA 0.316 4.436 4.120 -0.000 0.000 0.278 19 V C 0.015 176.008 176.094 -0.168 0.000 1.037 19 V CA -0.448 61.760 62.300 -0.154 0.000 0.900 19 V CB 1.662 33.369 31.823 -0.193 0.000 0.983 19 V HN 0.738 nan 8.190 nan 0.000 0.459 20 T N 6.520 120.994 114.554 -0.133 0.000 2.815 20 T HA 0.687 5.037 4.350 -0.000 0.000 0.289 20 T C -0.392 174.247 174.700 -0.103 0.000 1.000 20 T CA -0.135 61.890 62.100 -0.124 0.000 0.958 20 T CB 0.724 69.539 68.868 -0.088 0.000 0.944 20 T HN 0.421 nan 8.240 nan 0.000 0.442 21 I N 2.831 123.322 120.570 -0.132 0.000 2.530 21 I HA 0.556 4.726 4.170 -0.000 0.000 0.297 21 I C 0.371 176.491 176.117 0.006 0.000 1.011 21 I CA -0.966 60.302 61.300 -0.053 0.000 1.107 21 I CB 2.282 40.262 38.000 -0.033 0.000 1.285 21 I HN 0.552 nan 8.210 nan 0.000 0.436 22 T N 1.146 115.783 114.554 0.137 0.000 2.885 22 T HA 0.662 5.012 4.350 -0.000 0.000 0.285 22 T C -0.759 174.150 174.700 0.349 0.000 1.019 22 T CA -0.813 61.430 62.100 0.238 0.000 1.010 22 T CB 1.899 70.851 68.868 0.140 0.000 1.022 22 T HN 0.792 nan 8.240 nan 0.000 0.466 23 c N 2.619 121.469 118.600 0.418 0.000 2.880 23 c HA 0.885 5.455 4.570 -0.000 0.000 0.320 23 c C -1.057 173.169 174.090 0.228 0.000 1.176 23 c CA -0.522 55.967 56.329 0.267 0.000 1.390 23 c CB 1.136 43.722 42.510 0.126 0.000 1.846 23 c HN 1.312 nan 8.230 nan 0.000 0.478 24 R N 3.423 124.005 120.500 0.136 0.000 2.680 24 R HA 0.748 5.087 4.340 -0.000 0.000 0.269 24 R C -1.301 175.048 176.300 0.082 0.000 1.026 24 R CA -0.097 56.093 56.100 0.150 0.000 0.889 24 R CB 1.886 32.262 30.300 0.127 0.000 1.241 24 R HN 1.137 nan 8.270 nan 0.000 0.463 25 A N 1.107 123.981 122.820 0.090 0.000 2.312 25 A HA 0.363 4.683 4.320 -0.000 0.000 0.328 25 A C 0.920 178.522 177.584 0.031 0.000 1.158 25 A CA -0.131 51.931 52.037 0.042 0.000 0.821 25 A CB 1.382 20.400 19.000 0.030 0.000 1.170 25 A HN 0.949 nan 8.150 nan 0.000 0.490 26 S N 0.955 116.666 115.700 0.018 0.000 2.383 26 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 26 S C 0.857 175.456 174.600 -0.001 0.000 1.030 26 S CA 1.625 59.833 58.200 0.012 0.000 1.002 26 S CB -0.336 62.873 63.200 0.014 0.000 0.829 26 S HN 0.825 nan 8.310 nan 0.000 0.467 27 Q N 2.454 122.246 119.800 -0.012 0.000 2.333 27 Q HA 0.441 4.781 4.340 -0.000 0.000 0.265 27 Q C -0.568 175.365 176.000 -0.111 0.000 0.989 27 Q CA -0.355 55.417 55.803 -0.051 0.000 0.842 27 Q CB 1.455 30.173 28.738 -0.033 0.000 1.262 27 Q HN 0.385 nan 8.270 nan 0.000 0.451 28 S N 4.366 119.984 115.700 -0.136 0.000 2.964 28 S HA -0.059 4.411 4.470 -0.000 0.000 0.356 28 S C 0.718 175.105 174.600 -0.355 0.000 1.118 28 S CA -0.054 58.050 58.200 -0.159 0.000 1.581 28 S CB -0.355 62.767 63.200 -0.129 0.000 1.227 28 S HN 0.839 nan 8.310 nan 0.000 0.594 29 I N 3.069 123.529 120.570 -0.184 0.000 3.686 29 I HA -0.068 4.102 4.170 -0.000 0.000 0.308 29 I C 1.650 177.747 176.117 -0.035 0.000 1.254 29 I CA 0.521 61.697 61.300 -0.207 0.000 1.175 29 I CB -0.692 37.307 38.000 -0.001 0.000 1.009 29 I HN 1.055 nan 8.210 nan 0.000 0.459 30 S N 0.218 115.860 115.700 -0.098 0.000 2.067 30 S HA -0.460 4.010 4.470 -0.000 0.000 0.211 30 S C 1.381 176.054 174.600 0.122 0.000 1.131 30 S CA 2.554 60.798 58.200 0.074 0.000 1.800 30 S CB -0.964 62.401 63.200 0.274 0.000 2.511 30 S HN 0.678 nan 8.310 nan 0.000 0.581 31 S N -2.602 113.181 115.700 0.138 0.000 2.140 31 S HA 0.134 4.604 4.470 -0.000 0.000 0.164 31 S C -0.420 174.169 174.600 -0.019 0.000 0.730 31 S CA 0.424 58.700 58.200 0.126 0.000 1.748 31 S CB -0.659 62.535 63.200 -0.010 0.000 1.134 31 S HN 0.644 nan 8.310 nan 0.000 0.485 32 Y N 2.874 123.220 120.300 0.077 0.000 2.823 32 Y HA 0.425 4.975 4.550 -0.000 0.000 0.345 32 Y C 0.084 175.903 175.900 -0.135 0.000 1.154 32 Y CA -0.015 58.094 58.100 0.016 0.000 2.010 32 Y CB -0.544 37.945 38.460 0.048 0.000 2.099 32 Y HN 0.277 nan 8.280 nan 0.000 0.409 33 L N 2.793 123.901 121.223 -0.192 0.000 2.296 33 L HA 0.456 4.796 4.340 -0.000 0.000 0.286 33 L C -0.707 175.951 176.870 -0.353 0.000 1.023 33 L CA -0.301 54.252 54.840 -0.479 0.000 0.812 33 L CB 0.753 42.136 42.059 -1.127 0.000 1.223 33 L HN 0.320 nan 8.230 nan 0.000 0.421 34 N N 4.716 123.207 118.700 -0.348 0.000 2.392 34 N HA 0.254 4.994 4.740 -0.000 0.000 0.283 34 N C -1.675 173.650 175.510 -0.308 0.000 1.003 34 N CA -0.370 52.539 53.050 -0.234 0.000 0.892 34 N CB 1.184 39.582 38.487 -0.148 0.000 1.193 34 N HN 0.559 nan 8.380 nan 0.000 0.487 35 W N 2.530 123.724 121.300 -0.176 0.000 2.291 35 W HA 0.340 5.000 4.660 -0.000 0.000 0.312 35 W C -0.158 176.259 176.519 -0.170 0.000 1.061 35 W CA -0.527 56.774 57.345 -0.075 0.000 1.296 35 W CB 0.435 29.884 29.460 -0.019 0.000 1.223 35 W HN 0.507 nan 8.180 nan 0.000 0.421 36 Y N 1.096 121.537 120.300 0.236 0.000 2.534 36 Y HA 0.477 5.027 4.550 -0.000 0.000 0.338 36 Y C 0.176 176.071 175.900 -0.010 0.000 1.279 36 Y CA -0.850 57.316 58.100 0.111 0.000 1.436 36 Y CB 1.210 39.748 38.460 0.129 0.000 1.573 36 Y HN 0.265 nan 8.280 nan 0.000 0.567 37 Q N 1.058 120.912 119.800 0.090 0.000 2.364 37 Q HA 0.241 4.581 4.340 -0.000 0.000 0.251 37 Q C -1.981 173.968 176.000 -0.084 0.000 0.927 37 Q CA -0.647 54.971 55.803 -0.308 0.000 0.924 37 Q CB 1.625 30.062 28.738 -0.502 0.000 1.419 37 Q HN 0.704 nan 8.270 nan 0.000 0.427 38 Q N 3.970 123.735 119.800 -0.057 0.000 2.363 38 Q HA 0.309 4.649 4.340 -0.000 0.000 0.265 38 Q C -0.776 175.202 176.000 -0.036 0.000 1.032 38 Q CA -0.784 55.020 55.803 0.001 0.000 0.746 38 Q CB 1.032 29.821 28.738 0.086 0.000 1.237 38 Q HN 0.481 nan 8.270 nan 0.000 0.475 39 K N 2.844 123.224 120.400 -0.033 0.000 2.508 39 K HA -0.010 4.310 4.320 -0.000 0.000 0.273 39 K C -2.296 174.302 176.600 -0.003 0.000 0.964 39 K CA -1.015 55.267 56.287 -0.008 0.000 0.948 39 K CB -0.239 32.279 32.500 0.030 0.000 0.917 39 K HN 0.455 nan 8.250 nan 0.000 0.512 40 P HA 0.032 nan 4.420 nan 0.000 0.244 40 P C 0.497 177.822 177.300 0.043 0.000 1.723 40 P CA 0.634 63.751 63.100 0.028 0.000 1.110 40 P CB -0.257 31.509 31.700 0.110 0.000 1.972 41 G N 0.737 109.549 108.800 0.021 0.000 2.278 41 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.210 41 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.210 41 G C 0.903 175.805 174.900 0.003 0.000 1.000 41 G CA -0.388 44.719 45.100 0.012 0.000 0.635 41 G HN 0.297 nan 8.290 nan 0.000 0.495 42 K N 0.699 121.106 120.400 0.010 0.000 2.958 42 K HA 0.560 4.880 4.320 -0.000 0.000 0.358 42 K C 0.920 177.511 176.600 -0.015 0.000 0.994 42 K CA 0.865 57.154 56.287 0.004 0.000 1.119 42 K CB -0.302 32.207 32.500 0.015 0.000 0.961 42 K HN 1.064 nan 8.250 nan 0.000 0.529 43 A N 0.172 122.983 122.820 -0.015 0.000 2.564 43 A HA 0.482 4.802 4.320 -0.000 0.000 0.288 43 A C -2.657 174.916 177.584 -0.018 0.000 1.164 43 A CA -1.284 50.732 52.037 -0.035 0.000 0.712 43 A CB 1.256 20.234 19.000 -0.038 0.000 1.303 43 A HN 0.211 nan 8.150 nan 0.000 0.418 44 P HA 0.123 nan 4.420 nan 0.000 0.264 44 P C -0.911 176.516 177.300 0.211 0.000 1.537 44 P CA 0.325 63.443 63.100 0.030 0.000 1.189 44 P CB -0.345 31.218 31.700 -0.228 0.000 1.687 45 K N 3.007 123.490 120.400 0.138 0.000 2.312 45 K HA 0.200 4.519 4.320 -0.000 0.000 0.287 45 K C 0.235 176.884 176.600 0.082 0.000 1.062 45 K CA -0.935 55.413 56.287 0.103 0.000 0.934 45 K CB 0.652 33.161 32.500 0.014 0.000 1.027 45 K HN 0.238 nan 8.250 nan 0.000 0.478 46 L N 4.113 125.361 121.223 0.041 0.000 2.461 46 L HA 0.002 4.342 4.340 -0.000 0.000 0.272 46 L C 0.488 177.254 176.870 -0.173 0.000 1.197 46 L CA 0.665 55.360 54.840 -0.243 0.000 0.836 46 L CB 0.355 42.254 42.059 -0.266 0.000 1.105 46 L HN 0.694 nan 8.230 nan 0.000 0.477 47 L N 4.093 125.192 121.223 -0.207 0.000 2.678 47 L HA 0.363 4.702 4.340 -0.000 0.000 0.211 47 L C -0.258 176.570 176.870 -0.069 0.000 1.043 47 L CA -0.328 54.408 54.840 -0.173 0.000 0.881 47 L CB 0.011 41.853 42.059 -0.362 0.000 1.361 47 L HN 0.353 nan 8.230 nan 0.000 0.484 48 I N -0.329 120.220 120.570 -0.035 0.000 2.892 48 I HA 0.478 4.648 4.170 -0.000 0.000 0.306 48 I C -0.742 175.383 176.117 0.013 0.000 1.078 48 I CA -0.816 60.460 61.300 -0.040 0.000 1.032 48 I CB 1.800 39.861 38.000 0.103 0.000 1.229 48 I HN 0.108 nan 8.210 nan 0.000 0.435 49 Y N 0.483 120.776 120.300 -0.012 0.000 2.967 49 Y HA 0.703 5.253 4.550 -0.000 0.000 0.311 49 Y C 0.642 176.551 175.900 0.015 0.000 1.555 49 Y CA -1.295 56.785 58.100 -0.033 0.000 1.084 49 Y CB 0.277 38.710 38.460 -0.045 0.000 1.508 49 Y HN 0.663 nan 8.280 nan 0.000 0.457 50 A N 0.321 123.232 122.820 0.153 0.000 2.624 50 A HA 0.021 4.341 4.320 -0.000 0.000 0.302 50 A C 1.724 179.300 177.584 -0.014 0.000 1.504 50 A CA 2.628 54.683 52.037 0.030 0.000 0.804 50 A CB -2.212 16.808 19.000 0.032 0.000 1.020 50 A HN 2.691 nan 8.150 nan 0.000 0.444 51 A N -3.049 119.791 122.820 0.035 0.000 4.485 51 A HA -0.260 4.060 4.320 -0.000 0.000 0.263 51 A C 2.271 179.967 177.584 0.187 0.000 0.792 51 A CA 3.201 55.348 52.037 0.183 0.000 1.084 51 A CB -2.114 17.128 19.000 0.402 0.000 1.053 51 A HN 2.633 nan 8.150 nan 0.000 0.750 52 S N -2.900 112.805 115.700 0.009 0.000 2.874 52 S HA 0.392 4.862 4.470 -0.000 0.000 0.271 52 S C 0.628 175.156 174.600 -0.119 0.000 1.061 52 S CA 1.248 59.439 58.200 -0.016 0.000 1.029 52 S CB -0.749 62.452 63.200 0.002 0.000 0.925 52 S HN 2.225 nan 8.310 nan 0.000 0.459 53 S N 2.376 117.904 115.700 -0.286 0.000 2.565 53 S HA 0.649 5.119 4.470 -0.000 0.000 0.276 53 S C -0.334 174.044 174.600 -0.371 0.000 1.326 53 S CA -0.606 57.393 58.200 -0.334 0.000 1.045 53 S CB 0.825 63.794 63.200 -0.384 0.000 0.918 53 S HN 0.557 nan 8.310 nan 0.000 0.505 54 L N 2.679 123.809 121.223 -0.156 0.000 2.387 54 L HA 0.548 4.888 4.340 -0.000 0.000 0.266 54 L C 0.099 176.979 176.870 0.016 0.000 1.059 54 L CA -0.246 54.558 54.840 -0.059 0.000 0.801 54 L CB 1.447 43.510 42.059 0.006 0.000 1.223 54 L HN 0.761 nan 8.230 nan 0.000 0.456 55 Q N 0.665 120.501 119.800 0.060 0.000 2.194 55 Q HA 0.391 4.731 4.340 -0.000 0.000 0.245 55 Q C -0.763 175.278 176.000 0.067 0.000 0.993 55 Q CA -0.746 55.120 55.803 0.106 0.000 0.930 55 Q CB 1.606 30.405 28.738 0.102 0.000 1.238 55 Q HN 0.661 nan 8.270 nan 0.000 0.486 56 S N -0.394 115.343 115.700 0.063 0.000 2.505 56 S HA 0.436 4.906 4.470 -0.000 0.000 0.276 56 S C 0.789 175.412 174.600 0.039 0.000 1.274 56 S CA 0.665 58.893 58.200 0.047 0.000 1.053 56 S CB 0.536 63.760 63.200 0.040 0.000 0.919 56 S HN 0.848 nan 8.310 nan 0.000 0.490 57 G N 2.436 111.261 108.800 0.042 0.000 2.850 57 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.207 57 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.207 57 G C 0.253 175.187 174.900 0.055 0.000 1.302 57 G CA -0.148 44.977 45.100 0.041 0.000 0.832 57 G HN 1.050 nan 8.290 nan 0.000 0.543 58 V N 4.979 124.922 119.914 0.048 0.000 2.450 58 V HA 0.508 4.628 4.120 -0.000 0.000 0.281 58 V C -1.247 174.932 176.094 0.142 0.000 1.019 58 V CA -0.894 61.450 62.300 0.072 0.000 1.062 58 V CB 0.548 32.359 31.823 -0.021 0.000 0.979 58 V HN 0.343 nan 8.190 nan 0.000 0.477 59 P HA 0.025 nan 4.420 nan 0.000 0.270 59 P C 0.077 177.475 177.300 0.163 0.000 1.216 59 P CA 0.330 63.529 63.100 0.166 0.000 0.788 59 P CB 0.264 32.069 31.700 0.176 0.000 0.883 60 S N 0.819 116.571 115.700 0.085 0.000 2.994 60 S HA 0.115 4.585 4.470 -0.000 0.000 0.247 60 S C 0.767 175.379 174.600 0.020 0.000 1.323 60 S CA -0.429 57.805 58.200 0.057 0.000 1.246 60 S CB -0.807 62.413 63.200 0.033 0.000 0.994 60 S HN 0.570 nan 8.310 nan 0.000 0.484 61 R N -0.470 120.034 120.500 0.007 0.000 2.539 61 R HA 0.287 4.627 4.340 -0.000 0.000 0.342 61 R C -1.099 175.085 176.300 -0.193 0.000 0.941 61 R CA -0.447 55.587 56.100 -0.110 0.000 1.146 61 R CB -0.188 30.004 30.300 -0.180 0.000 1.541 61 R HN 0.410 nan 8.270 nan 0.000 0.525 62 F N 3.042 122.977 119.950 -0.025 0.000 2.391 62 F HA 0.366 4.893 4.527 -0.000 0.000 0.359 62 F C 0.511 176.270 175.800 -0.068 0.000 1.122 62 F CA -0.181 57.794 58.000 -0.043 0.000 1.120 62 F CB 1.627 40.627 39.000 0.001 0.000 1.142 62 F HN 0.098 nan 8.300 nan 0.000 0.483 63 S N 1.781 117.511 115.700 0.051 0.000 2.661 63 S HA 0.917 5.387 4.470 -0.000 0.000 0.285 63 S C -0.516 174.036 174.600 -0.081 0.000 1.138 63 S CA -0.976 57.220 58.200 -0.006 0.000 0.855 63 S CB 1.924 65.112 63.200 -0.020 0.000 1.136 63 S HN 0.787 nan 8.310 nan 0.000 0.484 64 G N 1.280 110.063 108.800 -0.029 0.000 2.883 64 G HA2 0.526 4.486 3.960 -0.000 0.000 0.285 64 G HA3 0.526 4.486 3.960 -0.000 0.000 0.285 64 G C -0.304 174.656 174.900 0.099 0.000 1.526 64 G CA -0.550 44.568 45.100 0.030 0.000 1.062 64 G HN 0.969 nan 8.290 nan 0.000 0.550 65 S N 0.801 116.546 115.700 0.076 0.000 2.645 65 S HA 0.894 5.364 4.470 -0.000 0.000 0.266 65 S C 0.483 175.154 174.600 0.119 0.000 1.258 65 S CA -0.166 58.071 58.200 0.062 0.000 0.990 65 S CB 1.885 65.092 63.200 0.012 0.000 0.967 65 S HN 2.153 nan 8.310 nan 0.000 0.556 66 G N -0.456 108.330 108.800 -0.022 0.000 2.801 66 G HA2 0.210 4.170 3.960 -0.000 0.000 0.648 66 G HA3 0.210 4.170 3.960 -0.000 0.000 0.648 66 G C -0.551 174.028 174.900 -0.535 0.000 1.415 66 G CA -0.405 44.525 45.100 -0.283 0.000 0.887 66 G HN 1.057 nan 8.290 nan 0.000 0.627 67 S N 1.148 116.532 115.700 -0.526 0.000 3.315 67 S HA 0.519 4.988 4.470 -0.000 0.000 0.195 67 S C 1.668 176.005 174.600 -0.439 0.000 1.394 67 S CA 1.048 59.020 58.200 -0.379 0.000 0.983 67 S CB -0.564 62.519 63.200 -0.195 0.000 1.370 67 S HN 2.569 nan 8.310 nan 0.000 0.491 68 G N 2.157 110.598 108.800 -0.599 0.000 2.187 68 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.261 68 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.261 68 G C 0.606 175.524 174.900 0.031 0.000 1.000 68 G CA 0.939 46.006 45.100 -0.055 0.000 0.718 68 G HN 0.792 nan 8.290 nan 0.000 0.519 69 T N -1.346 113.148 114.554 -0.100 0.000 3.245 69 T HA 0.178 4.528 4.350 -0.000 0.000 0.261 69 T C -0.417 174.349 174.700 0.111 0.000 0.842 69 T CA 1.093 63.237 62.100 0.074 0.000 0.858 69 T CB 0.256 69.120 68.868 -0.007 0.000 1.262 69 T HN 0.607 nan 8.240 nan 0.000 0.587 70 D N 0.698 121.088 120.400 -0.017 0.000 2.619 70 D HA 0.576 5.216 4.640 -0.000 0.000 0.241 70 D C -0.929 175.350 176.300 -0.036 0.000 1.087 70 D CA -0.383 53.677 54.000 0.101 0.000 0.851 70 D CB 1.698 42.521 40.800 0.039 0.000 1.474 70 D HN 0.184 nan 8.370 nan 0.000 0.478 71 F N -0.378 119.657 119.950 0.142 0.000 2.764 71 F HA 0.701 5.228 4.527 -0.000 0.000 0.347 71 F C 0.311 176.284 175.800 0.288 0.000 1.151 71 F CA -0.891 57.245 58.000 0.226 0.000 1.021 71 F CB 2.075 41.271 39.000 0.328 0.000 1.438 71 F HN 0.346 nan 8.300 nan 0.000 0.516 72 T N 1.239 116.088 114.554 0.491 0.000 3.705 72 T HA 0.371 4.721 4.350 -0.000 0.000 0.342 72 T C -1.886 172.700 174.700 -0.190 0.000 1.043 72 T CA -0.549 61.659 62.100 0.180 0.000 1.071 72 T CB 0.531 69.440 68.868 0.069 0.000 1.124 72 T HN 0.786 nan 8.240 nan 0.000 0.467 73 L N 5.888 126.619 121.223 -0.819 0.000 2.385 73 L HA 0.687 5.027 4.340 -0.000 0.000 0.281 73 L C 0.391 176.989 176.870 -0.453 0.000 1.106 73 L CA -0.048 54.184 54.840 -1.014 0.000 0.856 73 L CB 0.698 41.761 42.059 -1.660 0.000 1.186 73 L HN 0.754 nan 8.230 nan 0.000 0.453 74 T N 5.433 119.819 114.554 -0.279 0.000 2.799 74 T HA 0.540 4.890 4.350 -0.000 0.000 0.286 74 T C -0.220 174.359 174.700 -0.202 0.000 0.973 74 T CA -0.541 61.439 62.100 -0.201 0.000 1.035 74 T CB 0.470 69.252 68.868 -0.142 0.000 0.932 74 T HN 0.550 nan 8.240 nan 0.000 0.469 75 I N 4.178 124.602 120.570 -0.244 0.000 2.404 75 I HA 0.302 4.472 4.170 -0.000 0.000 0.293 75 I C 1.046 176.992 176.117 -0.284 0.000 0.992 75 I CA -0.663 60.418 61.300 -0.366 0.000 1.149 75 I CB 2.138 39.888 38.000 -0.418 0.000 1.315 75 I HN 0.666 nan 8.210 nan 0.000 0.446 76 S N 2.123 117.647 115.700 -0.292 0.000 2.427 76 S HA 0.064 4.534 4.470 -0.000 0.000 0.224 76 S C 0.568 175.075 174.600 -0.156 0.000 1.047 76 S CA 0.345 58.433 58.200 -0.188 0.000 0.953 76 S CB 0.282 63.387 63.200 -0.157 0.000 0.824 76 S HN 0.678 nan 8.310 nan 0.000 0.502 77 S N 0.622 116.217 115.700 -0.176 0.000 2.720 77 S HA 0.596 5.066 4.470 -0.000 0.000 0.278 77 S C -1.186 173.335 174.600 -0.131 0.000 1.172 77 S CA -0.694 57.433 58.200 -0.122 0.000 1.019 77 S CB 0.804 63.949 63.200 -0.092 0.000 1.049 77 S HN 0.209 nan 8.310 nan 0.000 0.483 78 L N 3.991 125.158 121.223 -0.094 0.000 2.387 78 L HA 0.754 5.094 4.340 -0.000 0.000 0.266 78 L C -0.690 176.171 176.870 -0.015 0.000 1.059 78 L CA 0.090 54.890 54.840 -0.066 0.000 0.801 78 L CB 1.429 43.456 42.059 -0.054 0.000 1.223 78 L HN 0.667 nan 8.230 nan 0.000 0.456 79 Q N 2.086 121.905 119.800 0.030 0.000 2.353 79 Q HA 0.292 4.632 4.340 -0.000 0.000 0.275 79 Q C -2.211 173.846 176.000 0.095 0.000 1.029 79 Q CA -1.598 54.237 55.803 0.053 0.000 0.848 79 Q CB 1.714 30.488 28.738 0.061 0.000 1.390 79 Q HN 0.317 nan 8.270 nan 0.000 0.401 80 P HA -0.270 nan 4.420 nan 0.000 0.218 80 P C 0.682 178.072 177.300 0.150 0.000 1.150 80 P CA 1.876 65.029 63.100 0.089 0.000 0.841 80 P CB 0.362 32.084 31.700 0.036 0.000 0.784 81 E N -1.274 119.009 120.200 0.139 0.000 2.418 81 E HA -0.126 4.224 4.350 -0.000 0.000 0.197 81 E C 0.908 177.644 176.600 0.226 0.000 1.026 81 E CA 1.049 57.550 56.400 0.168 0.000 0.862 81 E CB -0.994 28.782 29.700 0.128 0.000 0.799 81 E HN 0.223 nan 8.360 nan 0.000 0.518 82 D N 0.026 120.574 120.400 0.247 0.000 2.339 82 D HA 0.040 4.680 4.640 -0.000 0.000 0.217 82 D C -0.618 175.894 176.300 0.352 0.000 1.050 82 D CA -0.175 54.022 54.000 0.327 0.000 0.856 82 D CB -0.217 40.753 40.800 0.284 0.000 0.922 82 D HN 0.285 nan 8.370 nan 0.000 0.518 83 F N 1.718 121.767 119.950 0.164 0.000 2.504 83 F HA 0.352 4.879 4.527 -0.000 0.000 0.365 83 F C 0.033 175.942 175.800 0.182 0.000 1.140 83 F CA -0.294 57.795 58.000 0.149 0.000 1.077 83 F CB -0.090 38.965 39.000 0.092 0.000 1.106 83 F HN -0.085 nan 8.300 nan 0.000 0.578 84 A N 3.814 126.538 122.820 -0.159 0.000 2.536 84 A HA 0.709 5.029 4.320 -0.000 0.000 0.293 84 A C -0.908 176.681 177.584 0.007 0.000 1.119 84 A CA -0.859 51.084 52.037 -0.157 0.000 0.654 84 A CB 1.105 20.092 19.000 -0.022 0.000 1.291 84 A HN 0.471 nan 8.150 nan 0.000 0.439 85 T N 1.073 115.629 114.554 0.002 0.000 2.779 85 T HA 0.615 4.965 4.350 -0.000 0.000 0.280 85 T C -1.300 173.473 174.700 0.121 0.000 0.987 85 T CA 0.154 62.309 62.100 0.093 0.000 0.966 85 T CB 0.308 69.184 68.868 0.014 0.000 0.933 85 T HN 0.344 nan 8.240 nan 0.000 0.442 86 Y N 1.743 122.007 120.300 -0.059 0.000 2.376 86 Y HA 0.634 5.184 4.550 -0.000 0.000 0.325 86 Y C -0.252 175.606 175.900 -0.070 0.000 1.199 86 Y CA -1.152 56.995 58.100 0.079 0.000 1.206 86 Y CB 0.974 39.515 38.460 0.134 0.000 1.229 86 Y HN 0.588 nan 8.280 nan 0.000 0.480 87 Y N -0.431 120.099 120.300 0.383 0.000 2.615 87 Y HA 0.581 5.131 4.550 -0.000 0.000 0.341 87 Y C -0.572 175.491 175.900 0.272 0.000 1.089 87 Y CA -1.417 56.864 58.100 0.302 0.000 1.049 87 Y CB 1.789 40.403 38.460 0.257 0.000 1.296 87 Y HN 0.741 nan 8.280 nan 0.000 0.470 88 c N 0.654 119.329 118.600 0.125 0.000 2.634 88 c HA 0.851 5.421 4.570 -0.000 0.000 0.313 88 c C -0.898 172.982 174.090 -0.351 0.000 1.198 88 c CA -0.584 55.466 56.329 -0.464 0.000 1.605 88 c CB 1.607 43.395 42.510 -1.202 0.000 2.196 88 c HN 0.849 nan 8.230 nan 0.000 0.486 89 Q N 0.908 120.428 119.800 -0.467 0.000 2.544 89 Q HA 0.669 5.009 4.340 -0.000 0.000 0.291 89 Q C -1.626 174.111 176.000 -0.438 0.000 1.068 89 Q CA -0.170 55.293 55.803 -0.568 0.000 0.785 89 Q CB 2.712 31.012 28.738 -0.730 0.000 1.481 89 Q HN 0.994 nan 8.270 nan 0.000 0.430 90 Q N -0.901 118.680 119.800 -0.364 0.000 2.423 90 Q HA 0.614 4.954 4.340 -0.000 0.000 0.278 90 Q C -1.104 174.828 176.000 -0.114 0.000 1.097 90 Q CA -0.530 55.154 55.803 -0.199 0.000 0.809 90 Q CB 2.076 30.728 28.738 -0.143 0.000 1.391 90 Q HN 0.394 nan 8.270 nan 0.000 0.428 91 S N 0.235 115.922 115.700 -0.021 0.000 2.733 91 S HA 0.101 4.571 4.470 -0.000 0.000 0.247 91 S C 0.212 174.705 174.600 -0.178 0.000 1.043 91 S CA -0.338 57.807 58.200 -0.091 0.000 1.066 91 S CB -0.189 62.951 63.200 -0.099 0.000 1.045 91 S HN 0.627 nan 8.310 nan 0.000 0.586 92 Y N 3.975 124.202 120.300 -0.121 0.000 2.049 92 Y HA -0.118 4.432 4.550 -0.000 0.000 0.277 92 Y C 1.106 176.932 175.900 -0.124 0.000 1.143 92 Y CA 1.574 59.615 58.100 -0.097 0.000 1.115 92 Y CB -0.022 38.472 38.460 0.056 0.000 0.975 92 Y HN 0.291 nan 8.280 nan 0.000 0.487 93 S N -1.278 114.443 115.700 0.035 0.000 2.599 93 S HA 0.556 5.026 4.470 -0.000 0.000 0.294 93 S C -0.580 174.001 174.600 -0.032 0.000 1.094 93 S CA -0.567 57.607 58.200 -0.044 0.000 0.931 93 S CB 1.787 64.995 63.200 0.014 0.000 1.093 93 S HN 0.242 nan 8.310 nan 0.000 0.488 94 T N 1.005 115.532 114.554 -0.046 0.000 2.909 94 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 94 T C -2.434 172.260 174.700 -0.010 0.000 1.002 94 T CA -1.344 60.738 62.100 -0.030 0.000 1.074 94 T CB -0.276 68.567 68.868 -0.041 0.000 0.984 94 T HN 0.614 nan 8.240 nan 0.000 0.495 95 P HA 0.115 nan 4.420 nan 0.000 0.266 95 P C -0.375 176.936 177.300 0.019 0.000 1.193 95 P CA -0.453 62.654 63.100 0.012 0.000 0.770 95 P CB 0.330 32.043 31.700 0.021 0.000 0.836 96 N N 1.289 120.007 118.700 0.030 0.000 2.447 96 N HA 0.099 4.839 4.740 -0.000 0.000 0.263 96 N C 0.122 175.701 175.510 0.114 0.000 1.226 96 N CA 0.414 53.485 53.050 0.036 0.000 0.906 96 N CB 0.032 38.561 38.487 0.070 0.000 1.060 96 N HN 0.455 nan 8.380 nan 0.000 0.468 97 T N -0.629 113.940 114.554 0.026 0.000 2.829 97 T HA 0.655 5.005 4.350 -0.000 0.000 0.280 97 T C -0.428 174.277 174.700 0.008 0.000 0.999 97 T CA -0.727 61.437 62.100 0.105 0.000 0.983 97 T CB 0.576 69.470 68.868 0.042 0.000 0.968 97 T HN 0.098 nan 8.240 nan 0.000 0.446 98 F N 0.962 120.884 119.950 -0.047 0.000 2.480 98 F HA 0.679 5.206 4.527 -0.000 0.000 0.329 98 F C 1.118 176.945 175.800 0.044 0.000 1.091 98 F CA -0.847 57.137 58.000 -0.026 0.000 0.972 98 F CB 1.532 40.471 39.000 -0.102 0.000 1.150 98 F HN 0.974 nan 8.300 nan 0.000 0.467 99 G N 1.302 110.234 108.800 0.220 0.000 2.539 99 G HA2 0.243 4.203 3.960 -0.000 0.000 0.258 99 G HA3 0.243 4.203 3.960 -0.000 0.000 0.258 99 G C 0.540 175.607 174.900 0.279 0.000 1.202 99 G CA -0.561 44.649 45.100 0.183 0.000 0.851 99 G HN 0.668 nan 8.290 nan 0.000 0.556 100 Q N 0.538 120.435 119.800 0.162 0.000 2.439 100 Q HA 0.101 4.441 4.340 -0.000 0.000 0.211 100 Q C 1.111 177.148 176.000 0.062 0.000 0.978 100 Q CA 0.958 56.846 55.803 0.142 0.000 0.897 100 Q CB -0.643 28.145 28.738 0.083 0.000 0.956 100 Q HN 1.595 nan 8.270 nan 0.000 0.483 101 G N -0.262 108.478 108.800 -0.100 0.000 2.566 101 G HA2 -0.092 3.868 3.960 -0.000 0.000 0.599 101 G HA3 -0.092 3.868 3.960 -0.000 0.000 0.599 101 G C -0.914 173.835 174.900 -0.252 0.000 1.292 101 G CA -0.399 44.335 45.100 -0.610 0.000 0.922 101 G HN 0.211 nan 8.290 nan 0.000 0.514 102 T N 0.173 114.579 114.554 -0.247 0.000 3.842 102 T HA 0.387 4.737 4.350 -0.000 0.000 0.336 102 T C -0.332 174.344 174.700 -0.041 0.000 0.900 102 T CA -0.641 61.415 62.100 -0.074 0.000 1.022 102 T CB 1.452 70.316 68.868 -0.006 0.000 1.068 102 T HN 0.708 nan 8.240 nan 0.000 0.464 103 K N 3.497 123.873 120.400 -0.039 0.000 2.111 103 K HA 0.381 4.701 4.320 -0.000 0.000 0.249 103 K C -0.061 176.529 176.600 -0.018 0.000 1.157 103 K CA -0.268 56.002 56.287 -0.029 0.000 1.048 103 K CB -0.431 32.056 32.500 -0.021 0.000 1.498 103 K HN 0.426 nan 8.250 nan 0.000 0.344 104 V N 3.512 123.419 119.914 -0.011 0.000 2.508 104 V HA 0.196 4.316 4.120 -0.000 0.000 0.281 104 V C 0.255 176.369 176.094 0.033 0.000 1.041 104 V CA -0.290 61.995 62.300 -0.026 0.000 1.016 104 V CB 0.668 32.401 31.823 -0.149 0.000 0.984 104 V HN 0.696 nan 8.190 nan 0.000 0.478 105 E N 5.017 125.287 120.200 0.117 0.000 2.356 105 E HA 0.508 4.858 4.350 -0.000 0.000 0.275 105 E C -1.179 175.562 176.600 0.236 0.000 0.904 105 E CA -0.919 55.679 56.400 0.331 0.000 0.757 105 E CB 2.040 31.955 29.700 0.358 0.000 1.232 105 E HN 0.396 nan 8.360 nan 0.000 0.442 106 I N 0.000 120.725 120.570 0.258 0.000 2.984 106 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 106 I CA 0.000 61.364 61.300 0.107 0.000 1.566 106 I CB 0.000 38.036 38.000 0.060 0.000 1.214 106 I HN 0.000 nan 8.210 nan 0.000 0.494