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 2ox5_1_Z DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKX ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.648 177.584 0.106 0.000 1.274 1 A CA 0.000 52.133 52.037 0.159 0.000 0.836 1 A CB 0.000 19.050 19.000 0.084 0.000 0.831 2 D N 1.048 121.455 120.400 0.011 0.000 2.344 2 D HA 0.335 4.975 4.640 0.000 0.000 0.244 2 D C -0.408 175.841 176.300 -0.085 0.000 1.134 2 D CA 0.684 54.674 54.000 -0.017 0.000 0.930 2 D CB 0.575 41.360 40.800 -0.024 0.000 1.175 2 D HN 0.558 nan 8.370 nan 0.000 0.437 3 D N -0.480 119.868 120.400 -0.087 0.000 2.811 3 D HA -0.185 4.455 4.640 0.000 0.000 0.231 3 D C -0.316 175.861 176.300 -0.204 0.000 1.157 3 D CA 0.673 54.600 54.000 -0.122 0.000 0.716 3 D CB -1.137 39.602 40.800 -0.100 0.000 1.077 3 D HN 0.442 nan 8.370 nan 0.000 0.428 4 A N 0.989 123.626 122.820 -0.305 0.000 2.922 4 A HA 0.295 4.615 4.320 0.000 0.000 0.298 4 A C 0.579 177.874 177.584 -0.481 0.000 1.588 4 A CA -0.283 51.433 52.037 -0.535 0.000 1.288 4 A CB 0.222 18.533 19.000 -1.148 0.000 1.130 4 A HN 0.125 nan 8.150 nan 0.000 0.557 5 K N 3.494 123.690 120.400 -0.340 0.000 2.264 5 K HA 0.500 4.820 4.320 0.000 0.000 0.277 5 K C -2.952 173.459 176.600 -0.315 0.000 1.067 5 K CA -1.978 54.155 56.287 -0.257 0.000 0.900 5 K CB 0.793 33.194 32.500 -0.165 0.000 1.124 5 K HN 0.234 nan 8.250 nan 0.000 0.469 6 P HA 0.134 nan 4.420 nan 0.000 0.271 6 P C -1.132 176.068 177.300 -0.167 0.000 1.216 6 P CA -0.336 62.541 63.100 -0.372 0.000 0.771 6 P CB 0.702 32.257 31.700 -0.243 0.000 0.864 7 R N 3.314 123.733 120.500 -0.135 0.000 2.451 7 R HA 0.478 4.818 4.340 0.000 0.000 0.307 7 R C -1.875 174.376 176.300 -0.082 0.000 0.965 7 R CA -0.757 55.294 56.100 -0.082 0.000 0.865 7 R CB 0.898 31.156 30.300 -0.070 0.000 1.174 7 R HN 0.224 nan 8.270 nan 0.000 0.455 8 V N 4.692 124.532 119.914 -0.123 0.000 2.448 8 V HA 0.442 4.562 4.120 0.000 0.000 0.295 8 V C -0.085 175.922 176.094 -0.145 0.000 1.025 8 V CA -0.890 61.273 62.300 -0.228 0.000 0.859 8 V CB 2.000 33.494 31.823 -0.547 0.000 0.988 8 V HN 0.545 nan 8.190 nan 0.000 0.431 9 K N 3.852 124.171 120.400 -0.135 0.000 2.293 9 K HA 0.781 5.101 4.320 0.000 0.000 0.267 9 K C -1.542 174.985 176.600 -0.122 0.000 1.010 9 K CA -0.375 55.858 56.287 -0.090 0.000 0.875 9 K CB 1.694 34.164 32.500 -0.050 0.000 1.106 9 K HN 0.511 nan 8.250 nan 0.000 0.450 10 V N 5.532 125.395 119.914 -0.086 0.000 2.924 10 V HA 0.428 4.548 4.120 0.000 0.000 0.300 10 V C -2.627 173.467 176.094 0.000 0.000 1.227 10 V CA -1.749 60.494 62.300 -0.094 0.000 0.954 10 V CB 1.985 33.670 31.823 -0.229 0.000 1.055 10 V HN 0.779 nan 8.190 nan 0.000 0.429 11 P HA 0.240 nan 4.420 nan 0.000 0.266 11 P C 0.349 177.716 177.300 0.111 0.000 1.193 11 P CA 0.213 63.350 63.100 0.061 0.000 0.770 11 P CB 0.668 32.405 31.700 0.062 0.000 0.836 12 S N -0.641 115.115 115.700 0.093 0.000 2.593 12 S HA 0.143 4.613 4.470 0.000 0.000 0.217 12 S C 0.598 175.256 174.600 0.096 0.000 0.966 12 S CA 0.217 58.481 58.200 0.107 0.000 0.914 12 S CB -0.350 62.897 63.200 0.078 0.000 0.776 12 S HN 0.718 nan 8.310 nan 0.000 0.523 13 S N -0.198 115.555 115.700 0.088 0.000 2.611 13 S HA 0.860 5.330 4.470 0.000 0.000 0.268 13 S C -1.198 173.445 174.600 0.070 0.000 1.156 13 S CA -0.566 57.677 58.200 0.072 0.000 0.817 13 S CB 1.542 64.771 63.200 0.048 0.000 1.122 13 S HN 0.354 nan 8.310 nan 0.000 0.466 14 A N 0.641 123.496 122.820 0.057 0.000 2.610 14 A HA 0.824 5.144 4.320 0.000 0.000 0.291 14 A C -1.100 176.505 177.584 0.035 0.000 1.086 14 A CA -0.890 51.178 52.037 0.052 0.000 0.677 14 A CB 1.317 20.359 19.000 0.069 0.000 1.278 14 A HN 1.045 nan 8.150 nan 0.000 0.414 15 K N 1.158 121.576 120.400 0.030 0.000 2.401 15 K HA 0.546 4.867 4.320 0.000 0.000 0.278 15 K C 0.414 177.026 176.600 0.020 0.000 1.018 15 K CA 0.604 56.904 56.287 0.022 0.000 0.981 15 K CB 0.748 33.260 32.500 0.020 0.000 0.933 15 K HN 1.333 nan 8.250 nan 0.000 0.477 16 A N 3.436 126.264 122.820 0.013 0.000 2.566 16 A HA 0.359 4.679 4.320 0.000 0.000 0.245 16 A C 1.277 178.867 177.584 0.010 0.000 1.056 16 A CA 0.843 52.885 52.037 0.008 0.000 0.757 16 A CB -1.166 17.835 19.000 0.002 0.000 0.979 16 A HN 1.288 nan 8.150 nan 0.000 0.508 17 G N 1.204 110.011 108.800 0.011 0.000 2.176 17 G HA2 -0.235 3.725 3.960 0.000 0.000 0.253 17 G HA3 -0.235 3.725 3.960 0.000 0.000 0.253 17 G C 0.234 175.149 174.900 0.024 0.000 0.979 17 G CA 0.475 45.584 45.100 0.015 0.000 0.641 17 G HN 1.089 nan 8.290 nan 0.000 0.530 18 E N 0.926 121.144 120.200 0.030 0.000 2.373 18 E HA 0.449 4.799 4.350 0.000 0.000 0.263 18 E C -0.045 176.587 176.600 0.052 0.000 1.073 18 E CA 0.010 56.432 56.400 0.037 0.000 0.894 18 E CB 0.413 30.135 29.700 0.037 0.000 1.008 18 E HN 0.127 nan 8.360 nan 0.000 0.420 19 T N 2.761 117.346 114.554 0.052 0.000 2.832 19 T HA 0.297 4.647 4.350 0.000 0.000 0.296 19 T C -0.304 174.435 174.700 0.066 0.000 0.968 19 T CA -0.600 61.538 62.100 0.064 0.000 1.107 19 T CB 0.774 69.674 68.868 0.052 0.000 0.916 19 T HN 0.378 nan 8.240 nan 0.000 0.517 20 V N 1.250 121.217 119.914 0.087 0.000 2.715 20 V HA 0.743 4.863 4.120 0.000 0.000 0.310 20 V C 0.011 176.110 176.094 0.007 0.000 1.054 20 V CA -0.806 61.532 62.300 0.062 0.000 0.928 20 V CB 1.880 33.766 31.823 0.106 0.000 1.007 20 V HN 0.751 nan 8.190 nan 0.000 0.437 21 T N 3.526 118.055 114.554 -0.042 0.000 2.806 21 T HA 0.608 4.958 4.350 0.000 0.000 0.290 21 T C -0.231 174.333 174.700 -0.226 0.000 0.966 21 T CA -0.185 61.847 62.100 -0.113 0.000 1.060 21 T CB 1.273 70.097 68.868 -0.073 0.000 0.927 21 T HN 0.726 nan 8.240 nan 0.000 0.485 22 V N 4.653 124.301 119.914 -0.442 0.000 2.459 22 V HA 0.467 4.587 4.120 0.000 0.000 0.295 22 V C -0.086 175.631 176.094 -0.629 0.000 1.029 22 V CA -0.844 61.089 62.300 -0.612 0.000 0.874 22 V CB 1.591 32.866 31.823 -0.914 0.000 0.985 22 V HN 0.743 nan 8.190 nan 0.000 0.438 23 K N 3.421 123.587 120.400 -0.391 0.000 2.450 23 K HA 0.807 5.127 4.320 0.000 0.000 0.257 23 K C -0.727 175.707 176.600 -0.277 0.000 0.953 23 K CA -0.356 55.731 56.287 -0.332 0.000 0.844 23 K CB 2.226 34.674 32.500 -0.086 0.000 1.103 23 K HN 0.797 nan 8.250 nan 0.000 0.429 24 A N 3.780 126.420 122.820 -0.300 0.000 2.335 24 A HA 0.634 4.954 4.320 0.000 0.000 0.304 24 A C -1.503 176.054 177.584 -0.045 0.000 1.118 24 A CA -0.665 51.308 52.037 -0.107 0.000 0.757 24 A CB 0.678 19.729 19.000 0.085 0.000 1.188 24 A HN 0.677 nan 8.150 nan 0.000 0.460 25 L N 2.767 124.023 121.223 0.056 0.000 2.354 25 L HA 0.929 5.269 4.340 0.000 0.000 0.264 25 L C -1.120 175.674 176.870 -0.127 0.000 1.008 25 L CA -0.699 54.158 54.840 0.029 0.000 0.819 25 L CB 1.806 43.905 42.059 0.067 0.000 1.339 25 L HN 0.731 nan 8.230 nan 0.000 0.420 26 I N 1.246 121.666 120.570 -0.250 0.000 2.752 26 I HA 0.426 4.596 4.170 0.000 0.000 0.295 26 I C -0.942 174.998 176.117 -0.294 0.000 1.219 26 I CA -0.258 60.745 61.300 -0.494 0.000 1.030 26 I CB 2.498 39.830 38.000 -1.113 0.000 1.259 26 I HN 0.633 nan 8.210 nan 0.000 0.423 27 S N 4.878 120.412 115.700 -0.276 0.000 2.499 27 S HA 0.419 4.889 4.470 0.000 0.000 0.275 27 S C -0.937 173.587 174.600 -0.127 0.000 1.257 27 S CA -0.007 58.089 58.200 -0.173 0.000 1.050 27 S CB 0.146 63.245 63.200 -0.169 0.000 0.937 27 S HN 0.618 nan 8.310 nan 0.000 0.490 28 H N 0.944 119.918 119.070 -0.160 0.000 3.129 28 H HA 0.274 4.830 4.556 0.000 0.000 0.342 28 H C -0.560 174.735 175.328 -0.056 0.000 1.092 28 H CA -0.625 55.356 56.048 -0.112 0.000 1.310 28 H CB 0.694 30.401 29.762 -0.092 0.000 1.932 28 H HN 0.479 nan 8.280 nan 0.000 0.507 32 S N 2.699 118.435 115.700 0.061 0.000 2.414 32 S HA 0.250 4.720 4.470 0.000 0.000 0.227 32 S C 1.652 176.282 174.600 0.050 0.000 1.022 32 S CA 1.065 59.299 58.200 0.057 0.000 0.958 32 S CB 0.061 63.288 63.200 0.046 0.000 0.797 32 S HN 1.533 nan 8.310 nan 0.000 0.493 33 G N 0.256 109.081 108.800 0.042 0.000 2.179 33 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 33 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 33 G C 0.725 175.642 174.900 0.028 0.000 0.990 33 G CA 0.320 45.441 45.100 0.036 0.000 0.646 33 G HN 0.457 nan 8.290 nan 0.000 0.517 34 Q N -0.556 119.261 119.800 0.027 0.000 2.246 34 Q HA 0.238 4.578 4.340 0.000 0.000 0.222 34 Q C 1.232 177.243 176.000 0.018 0.000 0.851 34 Q CA -0.166 55.650 55.803 0.022 0.000 0.945 34 Q CB 0.811 29.562 28.738 0.022 0.000 1.122 34 Q HN 0.601 nan 8.270 nan 0.000 0.508 35 R N 1.273 121.784 120.500 0.019 0.000 2.490 35 R HA 0.231 4.571 4.340 0.000 0.000 0.280 35 R C -0.469 175.839 176.300 0.013 0.000 1.077 35 R CA 0.207 56.316 56.100 0.014 0.000 1.065 35 R CB 0.658 30.966 30.300 0.014 0.000 1.003 35 R HN -0.162 nan 8.270 nan 0.000 0.470 36 K N 2.066 122.472 120.400 0.009 0.000 2.221 36 K HA 0.143 4.463 4.320 0.000 0.000 0.258 36 K C -0.657 175.946 176.600 0.006 0.000 0.944 36 K CA -0.934 55.358 56.287 0.008 0.000 0.823 36 K CB 1.376 33.881 32.500 0.007 0.000 1.113 36 K HN 0.613 nan 8.250 nan 0.000 0.431 37 D N 1.207 121.611 120.400 0.006 0.000 2.414 37 D HA 0.050 4.690 4.640 0.000 0.000 0.259 37 D C 0.937 177.239 176.300 0.003 0.000 1.269 37 D CA -0.364 53.638 54.000 0.004 0.000 1.028 37 D CB 0.295 41.097 40.800 0.004 0.000 1.093 37 D HN 0.417 nan 8.370 nan 0.000 0.545 38 A N -0.619 122.202 122.820 0.002 0.000 2.024 38 A HA -0.196 4.124 4.320 0.000 0.000 0.220 38 A C 1.628 179.213 177.584 0.002 0.000 1.164 38 A CA 1.935 53.973 52.037 0.001 0.000 0.643 38 A CB -0.818 18.182 19.000 0.000 0.000 0.806 38 A HN 0.632 nan 8.150 nan 0.000 0.451 39 D N -2.522 117.880 120.400 0.003 0.000 2.339 39 D HA 0.330 4.970 4.640 0.000 0.000 0.217 39 D C 1.232 177.534 176.300 0.004 0.000 1.050 39 D CA 1.104 55.105 54.000 0.003 0.000 0.856 39 D CB 0.127 40.929 40.800 0.003 0.000 0.922 39 D HN 0.501 nan 8.370 nan 0.000 0.518 40 G N 0.841 109.644 108.800 0.004 0.000 2.159 40 G HA2 -0.303 3.657 3.960 0.000 0.000 0.256 40 G HA3 -0.303 3.657 3.960 0.000 0.000 0.256 40 G C 0.101 175.005 174.900 0.006 0.000 0.977 40 G CA -0.030 45.073 45.100 0.005 0.000 0.652 40 G HN 0.318 nan 8.290 nan 0.000 0.531 41 K N 0.377 120.781 120.400 0.006 0.000 2.249 41 K HA 0.559 4.879 4.320 0.000 0.000 0.280 41 K C 0.870 177.476 176.600 0.009 0.000 1.033 41 K CA -0.677 55.615 56.287 0.008 0.000 0.946 41 K CB 1.309 33.813 32.500 0.008 0.000 1.005 41 K HN 0.204 nan 8.250 nan 0.000 0.469 42 L N 4.019 125.249 121.223 0.011 0.000 2.499 42 L HA 0.081 4.421 4.340 0.000 0.000 0.273 42 L C 0.269 177.148 176.870 0.015 0.000 1.195 42 L CA 0.020 54.868 54.840 0.013 0.000 0.882 42 L CB 0.030 42.098 42.059 0.015 0.000 1.133 42 L HN 0.445 nan 8.230 nan 0.000 0.483 43 I N 5.256 125.835 120.570 0.016 0.000 2.325 43 I HA 0.219 4.389 4.170 0.000 0.000 0.291 43 I C -1.932 174.199 176.117 0.024 0.000 1.019 43 I CA -1.959 59.352 61.300 0.018 0.000 1.302 43 I CB 0.990 38.999 38.000 0.016 0.000 1.401 43 I HN 0.345 nan 8.210 nan 0.000 0.485 44 P HA 0.030 nan 4.420 nan 0.000 0.269 44 P C -0.446 176.879 177.300 0.042 0.000 1.209 44 P CA -0.406 62.713 63.100 0.032 0.000 0.776 44 P CB 0.445 32.163 31.700 0.031 0.000 0.876 45 R N 1.657 122.185 120.500 0.047 0.000 2.643 45 R HA 0.352 4.692 4.340 0.000 0.000 0.270 45 R C -0.605 175.741 176.300 0.077 0.000 1.061 45 R CA 0.260 56.396 56.100 0.061 0.000 1.107 45 R CB 0.042 30.377 30.300 0.058 0.000 0.999 45 R HN 0.417 nan 8.270 nan 0.000 0.460 46 S N 5.641 121.405 115.700 0.106 0.000 2.536 46 S HA 0.353 4.823 4.470 0.000 0.000 0.246 46 S C -0.734 174.008 174.600 0.237 0.000 1.077 46 S CA -0.870 57.419 58.200 0.147 0.000 1.091 46 S CB 0.100 63.380 63.200 0.134 0.000 1.148 46 S HN 0.616 nan 8.310 nan 0.000 0.447 47 I N 0.967 121.650 120.570 0.188 0.000 3.108 47 I HA 0.686 4.857 4.170 0.000 0.000 0.312 47 I C -0.759 175.351 176.117 -0.012 0.000 1.095 47 I CA -1.618 59.756 61.300 0.124 0.000 1.000 47 I CB 1.647 39.705 38.000 0.096 0.000 1.229 47 I HN 0.403 nan 8.210 nan 0.000 0.454 48 I N 3.099 123.535 120.570 -0.223 0.000 2.452 48 I HA 0.082 4.252 4.170 0.000 0.000 0.287 48 I C 1.131 177.326 176.117 0.130 0.000 1.079 48 I CA 0.063 61.361 61.300 -0.002 0.000 1.387 48 I CB 0.430 38.460 38.000 0.051 0.000 1.404 48 I HN 0.718 nan 8.210 nan 0.000 0.522 49 N N 7.290 126.086 118.700 0.161 0.000 2.236 49 N HA 0.104 4.844 4.740 0.000 0.000 0.196 49 N C 0.375 175.964 175.510 0.131 0.000 1.114 49 N CA -0.268 52.860 53.050 0.130 0.000 0.859 49 N CB 1.053 39.592 38.487 0.087 0.000 0.982 49 N HN 0.565 nan 8.380 nan 0.000 0.493 50 R N -0.036 120.593 120.500 0.216 0.000 2.644 50 R HA 0.275 4.615 4.340 0.000 0.000 0.257 50 R C -2.407 174.087 176.300 0.323 0.000 1.082 50 R CA -0.606 55.606 56.100 0.187 0.000 0.927 50 R CB 1.481 31.818 30.300 0.062 0.000 1.258 50 R HN 0.047 nan 8.270 nan 0.000 0.459 51 F N 2.900 122.813 119.950 -0.062 0.000 2.561 51 F HA 0.569 5.096 4.527 0.000 0.000 0.313 51 F C -1.177 174.432 175.800 -0.318 0.000 1.126 51 F CA -0.225 57.616 58.000 -0.264 0.000 0.918 51 F CB 2.191 40.925 39.000 -0.443 0.000 1.199 51 F HN 0.516 nan 8.300 nan 0.000 0.444 52 T N 2.681 116.545 114.554 -1.150 0.000 2.863 52 T HA 0.592 4.942 4.350 0.000 0.000 0.285 52 T C -1.266 172.611 174.700 -1.373 0.000 1.009 52 T CA -0.824 60.652 62.100 -1.039 0.000 0.989 52 T CB 1.120 69.717 68.868 -0.451 0.000 1.004 52 T HN 0.897 nan 8.240 nan 0.000 0.455 53 C N 2.890 121.584 119.300 -1.010 0.000 2.369 53 C HA 0.693 5.153 4.460 0.000 0.000 0.322 53 C C -0.536 174.209 174.990 -0.409 0.000 1.258 53 C CA -0.275 58.326 59.018 -0.695 0.000 1.487 53 C CB -0.002 27.534 27.740 -0.340 0.000 2.165 53 C HN 1.037 nan 8.230 nan 0.000 0.483 54 E N 3.341 123.331 120.200 -0.350 0.000 2.212 54 E HA 0.531 4.882 4.350 0.000 0.000 0.268 54 E C -1.464 175.040 176.600 -0.160 0.000 0.902 54 E CA -0.744 55.529 56.400 -0.212 0.000 0.779 54 E CB 2.213 31.794 29.700 -0.198 0.000 1.172 54 E HN 0.543 nan 8.360 nan 0.000 0.409 55 L N 3.157 124.290 121.223 -0.151 0.000 2.298 55 L HA 0.329 4.669 4.340 0.000 0.000 0.284 55 L C -0.646 176.082 176.870 -0.237 0.000 1.013 55 L CA -0.052 54.606 54.840 -0.304 0.000 0.824 55 L CB 0.160 42.013 42.059 -0.342 0.000 1.221 55 L HN 0.644 nan 8.230 nan 0.000 0.418 56 N N 4.185 122.740 118.700 -0.242 0.000 2.725 56 N HA -0.215 4.525 4.740 0.000 0.000 0.251 56 N C 0.926 176.363 175.510 -0.121 0.000 1.031 56 N CA 0.607 53.559 53.050 -0.163 0.000 0.720 56 N CB -1.080 37.315 38.487 -0.153 0.000 0.930 56 N HN 1.238 nan 8.380 nan 0.000 0.543 57 G N -2.330 106.398 108.800 -0.120 0.000 2.184 57 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 57 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 57 G C 0.120 174.962 174.900 -0.097 0.000 0.975 57 G CA 0.424 45.466 45.100 -0.098 0.000 0.642 57 G HN 0.432 nan 8.290 nan 0.000 0.536 58 V N 1.359 121.210 119.914 -0.105 0.000 2.513 58 V HA 0.420 4.541 4.120 0.000 0.000 0.299 58 V C 0.676 176.709 176.094 -0.102 0.000 1.035 58 V CA -1.095 61.150 62.300 -0.092 0.000 0.889 58 V CB 1.800 33.577 31.823 -0.077 0.000 0.988 58 V HN 0.413 nan 8.190 nan 0.000 0.440 59 N N 2.844 121.481 118.700 -0.105 0.000 2.483 59 N HA 0.071 4.811 4.740 0.000 0.000 0.264 59 N C 0.605 176.054 175.510 -0.103 0.000 1.197 59 N CA 0.019 52.991 53.050 -0.130 0.000 0.927 59 N CB 1.753 40.156 38.487 -0.140 0.000 1.065 59 N HN 0.424 nan 8.380 nan 0.000 0.461 60 V N 3.800 123.645 119.914 -0.114 0.000 2.403 60 V HA 0.090 4.210 4.120 0.000 0.000 0.239 60 V C 0.648 176.645 176.094 -0.161 0.000 1.041 60 V CA 0.703 62.971 62.300 -0.053 0.000 1.051 60 V CB 0.145 32.030 31.823 0.105 0.000 0.704 60 V HN 0.526 nan 8.190 nan 0.000 0.472 61 V N -0.018 119.688 119.914 -0.345 0.000 3.012 61 V HA 0.603 4.723 4.120 0.000 0.000 0.307 61 V C -2.281 173.552 176.094 -0.435 0.000 1.166 61 V CA -0.542 61.511 62.300 -0.412 0.000 0.974 61 V CB 2.330 33.768 31.823 -0.642 0.000 1.040 61 V HN 0.501 nan 8.190 nan 0.000 0.428 62 D N 3.541 123.746 120.400 -0.325 0.000 2.686 62 D HA 0.527 5.167 4.640 0.000 0.000 0.249 62 D C -1.433 174.721 176.300 -0.242 0.000 1.260 62 D CA -0.072 53.748 54.000 -0.301 0.000 0.910 62 D CB 2.070 42.735 40.800 -0.225 0.000 1.323 62 D HN 0.323 nan 8.370 nan 0.000 0.561 63 V N 2.547 122.311 119.914 -0.249 0.000 2.409 63 V HA 0.717 4.837 4.120 0.000 0.000 0.291 63 V C 0.467 176.482 176.094 -0.132 0.000 1.020 63 V CA -1.090 61.074 62.300 -0.226 0.000 0.848 63 V CB 1.260 32.807 31.823 -0.461 0.000 0.990 63 V HN 0.744 nan 8.190 nan 0.000 0.430 64 A N 6.794 129.565 122.820 -0.081 0.000 2.347 64 A HA 0.739 5.059 4.320 0.000 0.000 0.287 64 A C -0.338 177.257 177.584 0.018 0.000 1.199 64 A CA -0.117 51.901 52.037 -0.031 0.000 0.851 64 A CB -0.153 18.827 19.000 -0.033 0.000 1.118 64 A HN 0.793 nan 8.150 nan 0.000 0.525 65 I N 2.992 123.601 120.570 0.064 0.000 2.377 65 I HA 0.305 4.475 4.170 0.000 0.000 0.293 65 I C -0.574 175.608 176.117 0.108 0.000 0.987 65 I CA -0.588 60.790 61.300 0.130 0.000 1.185 65 I CB 1.764 39.896 38.000 0.221 0.000 1.341 65 I HN 0.600 nan 8.210 nan 0.000 0.455 66 D N 6.609 127.073 120.400 0.107 0.000 2.449 66 D HA 0.302 4.942 4.640 0.000 0.000 0.250 66 D C -1.908 174.446 176.300 0.089 0.000 1.050 66 D CA -1.519 52.531 54.000 0.083 0.000 1.024 66 D CB 1.285 42.123 40.800 0.064 0.000 1.218 66 D HN 0.169 nan 8.370 nan 0.000 0.566 67 P HA -0.061 nan 4.420 nan 0.000 0.223 67 P C 0.730 178.069 177.300 0.066 0.000 1.144 67 P CA 0.992 64.134 63.100 0.071 0.000 0.783 67 P CB 0.174 31.909 31.700 0.059 0.000 0.771 68 A N -1.106 121.752 122.820 0.063 0.000 2.238 68 A HA 0.066 4.386 4.320 0.000 0.000 0.208 68 A C 0.921 178.543 177.584 0.063 0.000 1.177 68 A CA 0.206 52.276 52.037 0.056 0.000 0.804 68 A CB -0.725 18.305 19.000 0.050 0.000 0.823 68 A HN 0.010 nan 8.150 nan 0.000 0.482 69 V N 2.004 121.968 119.914 0.084 0.000 2.637 69 V HA 0.211 4.331 4.120 0.000 0.000 0.296 69 V C 1.138 177.262 176.094 0.049 0.000 1.046 69 V CA 0.131 62.480 62.300 0.082 0.000 1.066 69 V CB 1.057 32.970 31.823 0.150 0.000 0.968 69 V HN 0.613 nan 8.190 nan 0.000 0.483 70 S N 3.440 119.148 115.700 0.013 0.000 2.584 70 S HA 0.135 4.605 4.470 0.000 0.000 0.270 70 S C 0.332 174.938 174.600 0.010 0.000 1.346 70 S CA -0.529 57.673 58.200 0.004 0.000 1.018 70 S CB 0.355 63.541 63.200 -0.023 0.000 0.899 70 S HN 0.775 nan 8.310 nan 0.000 0.542 71 T N 3.342 117.906 114.554 0.018 0.000 2.923 71 T HA 0.012 4.362 4.350 0.000 0.000 0.309 71 T C 0.155 174.851 174.700 -0.006 0.000 1.059 71 T CA 0.876 62.989 62.100 0.023 0.000 1.133 71 T CB -0.683 68.187 68.868 0.004 0.000 1.053 71 T HN 0.781 nan 8.240 nan 0.000 0.530 72 N N 0.866 119.568 118.700 0.004 0.000 2.648 72 N HA -0.109 4.631 4.740 0.000 0.000 0.265 72 N C -2.760 172.715 175.510 -0.059 0.000 1.100 72 N CA 0.040 53.068 53.050 -0.037 0.000 0.715 72 N CB -0.994 37.457 38.487 -0.060 0.000 0.881 72 N HN 0.426 nan 8.380 nan 0.000 0.548 73 P HA 0.001 nan 4.420 nan 0.000 0.265 73 P C -0.433 176.694 177.300 -0.289 0.000 1.193 73 P CA 0.318 63.310 63.100 -0.179 0.000 0.765 73 P CB 0.354 32.029 31.700 -0.041 0.000 0.823 74 Y N 3.927 123.834 120.300 -0.656 0.000 2.364 74 Y HA 0.591 5.141 4.550 0.000 0.000 0.340 74 Y C -1.313 174.040 175.900 -0.911 0.000 0.975 74 Y CA -0.913 56.855 58.100 -0.554 0.000 1.089 74 Y CB 1.112 39.388 38.460 -0.307 0.000 1.192 74 Y HN 0.186 nan 8.280 nan 0.000 0.454 75 F N 4.494 124.067 119.950 -0.628 0.000 2.539 75 F HA 0.394 4.921 4.527 0.000 0.000 0.318 75 F C -0.490 175.028 175.800 -0.470 0.000 1.135 75 F CA -0.842 56.915 58.000 -0.405 0.000 0.915 75 F CB 1.997 40.838 39.000 -0.265 0.000 1.176 75 F HN 0.454 nan 8.300 nan 0.000 0.440 76 E N 4.579 124.732 120.200 -0.079 0.000 2.234 76 E HA 0.699 5.049 4.350 0.000 0.000 0.266 76 E C -1.625 175.068 176.600 0.155 0.000 0.877 76 E CA -0.580 55.727 56.400 -0.154 0.000 0.758 76 E CB 1.880 31.522 29.700 -0.096 0.000 1.170 76 E HN 0.510 nan 8.360 nan 0.000 0.415 77 F N 0.435 120.404 119.950 0.032 0.000 2.877 77 F HA 0.511 5.038 4.527 0.000 0.000 0.319 77 F C -1.661 174.171 175.800 0.054 0.000 1.174 77 F CA -1.197 56.839 58.000 0.060 0.000 0.903 77 F CB 1.057 40.108 39.000 0.086 0.000 1.357 77 F HN 0.091 nan 8.300 nan 0.000 0.472 78 D N 1.245 121.786 120.400 0.234 0.000 2.629 78 D HA 0.588 5.228 4.640 0.000 0.000 0.250 78 D C -1.034 175.392 176.300 0.209 0.000 1.126 78 D CA -0.256 53.820 54.000 0.126 0.000 0.852 78 D CB 2.159 43.016 40.800 0.094 0.000 1.335 78 D HN 0.938 nan 8.370 nan 0.000 0.518 79 A N 2.034 124.971 122.820 0.194 0.000 2.337 79 A HA 0.501 4.821 4.320 0.000 0.000 0.329 79 A C -0.137 177.556 177.584 0.182 0.000 1.146 79 A CA -0.788 51.404 52.037 0.257 0.000 0.800 79 A CB 1.321 20.596 19.000 0.459 0.000 1.220 79 A HN 0.398 nan 8.150 nan 0.000 0.472 80 K N 2.104 122.583 120.400 0.133 0.000 2.253 80 K HA 0.494 4.814 4.320 0.000 0.000 0.277 80 K C -1.234 175.402 176.600 0.060 0.000 1.053 80 K CA -0.324 56.013 56.287 0.083 0.000 0.892 80 K CB 0.792 33.324 32.500 0.053 0.000 1.102 80 K HN 0.404 nan 8.250 nan 0.000 0.469 81 V N 5.402 125.351 119.914 0.057 0.000 2.284 81 V HA 0.067 4.187 4.120 0.000 0.000 0.260 81 V C 0.123 176.215 176.094 -0.003 0.000 1.084 81 V CA -0.413 61.896 62.300 0.015 0.000 0.894 81 V CB 0.767 32.618 31.823 0.047 0.000 1.119 81 V HN 0.848 nan 8.190 nan 0.000 0.484 82 D N 3.066 123.453 120.400 -0.022 0.000 2.305 82 D HA 0.316 4.956 4.640 0.000 0.000 0.206 82 D C 0.798 177.082 176.300 -0.028 0.000 0.974 82 D CA 0.992 54.981 54.000 -0.019 0.000 0.871 82 D CB 1.075 41.862 40.800 -0.021 0.000 0.947 82 D HN 0.658 nan 8.370 nan 0.000 0.516 83 A N -0.183 122.609 122.820 -0.047 0.000 2.612 83 A HA 0.686 5.006 4.320 0.000 0.000 0.293 83 A C -1.001 176.540 177.584 -0.071 0.000 1.075 83 A CA -0.407 51.600 52.037 -0.050 0.000 0.680 83 A CB 1.154 20.124 19.000 -0.050 0.000 1.279 83 A HN 0.029 nan 8.150 nan 0.000 0.411 84 A N -0.295 122.492 122.820 -0.056 0.000 2.366 84 A HA 0.819 5.139 4.320 0.000 0.000 0.249 84 A C 1.009 178.542 177.584 -0.085 0.000 1.084 84 A CA 0.954 52.954 52.037 -0.062 0.000 0.794 84 A CB 0.227 19.207 19.000 -0.032 0.000 1.034 84 A HN 2.773 nan 8.150 nan 0.000 0.491 85 G N 0.043 108.784 108.800 -0.097 0.000 2.419 85 G HA2 0.420 4.380 3.960 0.000 0.000 0.061 85 G HA3 0.420 4.380 3.960 0.000 0.000 0.061 85 G C -0.775 174.060 174.900 -0.108 0.000 0.907 85 G CA 0.155 45.197 45.100 -0.096 0.000 1.174 85 G HN 1.417 nan 8.290 nan 0.000 0.468 86 E N -0.568 119.535 120.200 -0.162 0.000 2.366 86 E HA 0.635 4.985 4.350 0.000 0.000 0.278 86 E C -1.719 174.735 176.600 -0.242 0.000 0.923 86 E CA -0.980 55.346 56.400 -0.123 0.000 0.761 86 E CB 1.882 31.576 29.700 -0.010 0.000 1.231 86 E HN 0.241 nan 8.360 nan 0.000 0.443 87 F N 1.436 121.365 119.950 -0.034 0.000 2.412 87 F HA 0.356 4.883 4.527 0.000 0.000 0.348 87 F C 0.672 176.330 175.800 -0.236 0.000 1.102 87 F CA -0.289 57.593 58.000 -0.197 0.000 1.196 87 F CB 1.293 40.179 39.000 -0.190 0.000 1.144 87 F HN 0.327 nan 8.300 nan 0.000 0.541 88 K N 3.997 124.266 120.400 -0.218 0.000 2.413 88 K HA 0.512 4.833 4.320 0.000 0.000 0.257 88 K C -1.775 174.569 176.600 -0.426 0.000 0.946 88 K CA -0.480 55.701 56.287 -0.176 0.000 0.823 88 K CB 0.813 33.252 32.500 -0.103 0.000 1.109 88 K HN 0.432 nan 8.250 nan 0.000 0.427 89 F N 1.787 121.719 119.950 -0.031 0.000 2.458 89 F HA 0.395 4.922 4.527 0.000 0.000 0.336 89 F C -0.005 175.612 175.800 -0.305 0.000 1.114 89 F CA -0.573 57.268 58.000 -0.265 0.000 0.987 89 F CB 2.383 41.319 39.000 -0.108 0.000 1.130 89 F HN 0.281 nan 8.300 nan 0.000 0.458 90 T N 2.648 116.936 114.554 -0.442 0.000 2.921 90 T HA 0.328 4.678 4.350 0.000 0.000 0.297 90 T C -1.351 173.161 174.700 -0.315 0.000 1.013 90 T CA -0.747 61.189 62.100 -0.274 0.000 0.990 90 T CB 1.069 69.737 68.868 -0.333 0.000 1.023 90 T HN 0.433 nan 8.240 nan 0.000 0.447 91 W N 2.623 123.922 121.300 -0.002 0.000 2.656 91 W HA 0.435 5.095 4.660 0.000 0.000 0.327 91 W C -1.333 175.105 176.519 -0.135 0.000 1.041 91 W CA -0.946 56.491 57.345 0.154 0.000 1.229 91 W CB 1.387 31.094 29.460 0.412 0.000 1.397 91 W HN 0.638 nan 8.180 nan 0.000 0.479 92 Y N 1.873 122.331 120.300 0.264 0.000 2.342 92 Y HA 0.116 4.666 4.550 0.000 0.000 0.338 92 Y C 0.588 176.543 175.900 0.090 0.000 0.965 92 Y CA -0.339 57.814 58.100 0.088 0.000 1.159 92 Y CB 0.765 39.248 38.460 0.039 0.000 1.157 92 Y HN 0.196 nan 8.280 nan 0.000 0.486 93 D N 2.335 122.811 120.400 0.125 0.000 2.255 93 D HA 0.008 4.648 4.640 0.000 0.000 0.249 93 D C 0.495 176.874 176.300 0.132 0.000 1.078 93 D CA 0.014 54.102 54.000 0.146 0.000 0.896 93 D CB 1.311 42.200 40.800 0.149 0.000 1.194 93 D HN 0.638 nan 8.370 nan 0.000 0.429 94 D N 1.217 121.698 120.400 0.134 0.000 2.203 94 D HA -0.209 4.431 4.640 0.000 0.000 0.199 94 D C 1.273 177.631 176.300 0.097 0.000 0.997 94 D CA 1.076 55.141 54.000 0.108 0.000 0.863 94 D CB 0.052 40.918 40.800 0.110 0.000 0.928 94 D HN 0.611 nan 8.370 nan 0.000 0.458 95 D N -1.076 119.395 120.400 0.118 0.000 2.363 95 D HA 0.025 4.665 4.640 0.000 0.000 0.226 95 D C 1.539 177.878 176.300 0.065 0.000 1.020 95 D CA 1.144 55.201 54.000 0.095 0.000 0.892 95 D CB 0.016 40.887 40.800 0.118 0.000 0.900 95 D HN 0.277 nan 8.370 nan 0.000 0.531 96 G N -0.649 108.183 108.800 0.053 0.000 2.213 96 G HA2 -0.241 3.719 3.960 0.000 0.000 0.226 96 G HA3 -0.241 3.719 3.960 0.000 0.000 0.226 96 G C 0.381 175.271 174.900 -0.017 0.000 0.992 96 G CA 0.150 45.268 45.100 0.031 0.000 0.632 96 G HN 0.423 nan 8.290 nan 0.000 0.511 97 S N -0.329 115.329 115.700 -0.070 0.000 2.579 97 S HA 0.519 4.989 4.470 0.000 0.000 0.275 97 S C 0.247 174.580 174.600 -0.445 0.000 1.345 97 S CA 0.135 58.188 58.200 -0.245 0.000 1.031 97 S CB 2.099 65.116 63.200 -0.304 0.000 0.892 97 S HN 0.843 nan 8.310 nan 0.000 0.529 98 V N 3.410 123.039 119.914 -0.474 0.000 2.483 98 V HA 0.367 4.487 4.120 0.000 0.000 0.297 98 V C -1.411 174.442 176.094 -0.401 0.000 1.027 98 V CA -0.730 61.294 62.300 -0.460 0.000 0.855 98 V CB 0.804 32.468 31.823 -0.266 0.000 0.995 98 V HN 0.758 nan 8.190 nan 0.000 0.424 99 Y N 2.320 122.671 120.300 0.086 0.000 2.361 99 Y HA 0.718 5.268 4.550 0.000 0.000 0.332 99 Y C 0.419 176.507 175.900 0.314 0.000 1.101 99 Y CA -1.116 57.087 58.100 0.171 0.000 1.137 99 Y CB 1.290 39.829 38.460 0.132 0.000 1.207 99 Y HN 0.584 nan 8.280 nan 0.000 0.463 100 E N 1.124 121.579 120.200 0.425 0.000 2.340 100 E HA 0.398 4.749 4.350 0.000 0.000 0.273 100 E C -1.785 175.072 176.600 0.429 0.000 0.891 100 E CA -0.990 55.649 56.400 0.398 0.000 0.757 100 E CB 2.633 32.452 29.700 0.198 0.000 1.231 100 E HN 0.486 nan 8.360 nan 0.000 0.439 101 D N 0.960 121.670 120.400 0.516 0.000 2.857 101 D HA 0.453 5.093 4.640 0.000 0.000 0.227 101 D C -1.678 174.905 176.300 0.472 0.000 1.192 101 D CA -0.538 53.731 54.000 0.449 0.000 0.857 101 D CB 2.135 43.222 40.800 0.479 0.000 1.645 101 D HN 0.123 nan 8.370 nan 0.000 0.482 102 V N 3.712 123.834 119.914 0.346 0.000 2.588 102 V HA 0.528 4.648 4.120 0.000 0.000 0.304 102 V C -0.440 175.841 176.094 0.312 0.000 1.042 102 V CA -0.748 61.736 62.300 0.306 0.000 0.877 102 V CB 1.958 33.889 31.823 0.179 0.000 0.996 102 V HN 0.374 nan 8.190 nan 0.000 0.425 103 K N 4.803 125.434 120.400 0.385 0.000 2.507 103 K HA 0.520 4.840 4.320 0.000 0.000 0.252 103 K C -2.961 173.827 176.600 0.313 0.000 0.943 103 K CA -1.998 54.506 56.287 0.363 0.000 0.808 103 K CB 2.748 35.536 32.500 0.479 0.000 1.142 103 K HN 0.312 nan 8.250 nan 0.000 0.426 104 P HA 0.332 nan 4.420 nan 0.000 0.275 104 P C -0.562 176.834 177.300 0.159 0.000 1.227 104 P CA -0.426 62.755 63.100 0.135 0.000 0.781 104 P CB 0.790 32.546 31.700 0.093 0.000 0.906 105 I N 1.408 122.028 120.570 0.083 0.000 2.533 105 I HA 0.648 4.818 4.170 0.000 0.000 0.290 105 I C -0.846 175.285 176.117 0.024 0.000 1.056 105 I CA -0.857 60.493 61.300 0.084 0.000 1.057 105 I CB 1.631 39.698 38.000 0.112 0.000 1.240 105 I HN 0.343 nan 8.210 nan 0.000 0.423 106 A N 6.349 129.194 122.820 0.041 0.000 2.282 106 A HA 0.791 5.111 4.320 0.000 0.000 0.319 106 A C -1.150 176.445 177.584 0.019 0.000 1.121 106 A CA -0.513 51.537 52.037 0.022 0.000 0.836 106 A CB 1.493 20.509 19.000 0.027 0.000 1.146 106 A HN 0.471 nan 8.150 nan 0.000 0.494 107 V N 1.112 121.031 119.914 0.008 0.000 2.384 107 V HA 0.638 4.758 4.120 0.000 0.000 0.287 107 V C 0.532 176.633 176.094 0.011 0.000 1.020 107 V CA 0.219 62.524 62.300 0.009 0.000 0.850 107 V CB 0.882 32.704 31.823 -0.002 0.000 0.987 107 V HN 1.251 nan 8.190 nan 0.000 0.436 108 A N 0.000 122.829 122.820 0.016 0.000 2.254 108 A HA 0.000 4.320 4.320 0.000 0.000 0.244 108 A CA 0.000 52.046 52.037 0.015 0.000 0.836 108 A CB 0.000 19.011 19.000 0.018 0.000 0.831 108 A HN 0.000 nan 8.150 nan 0.000 0.486