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 3c8l_1_B DATA FIRST_RESID 0 DATA SEQUENCE GXARKRLIIE XGXGIDQHGQ EPTIAASRAV RNAIAHNALP GVWEVAGLSH DATA SEQUENCE PNEXIIEVQV AVPYPEQVRE EEVLAVLPFG RKTLTVESGG XIVQGRAIPE DATA SEQUENCE LNDKNDEXLI AIAAVTVLI 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 0 G C 0.000 174.904 174.900 0.006 0.000 0.946 0 G CA 0.000 45.103 45.100 0.005 0.000 0.502 3 R N 0.698 121.204 120.500 0.010 0.000 2.803 3 R HA 0.954 5.292 4.340 -0.003 0.000 0.276 3 R C -0.051 176.256 176.300 0.011 0.000 0.978 3 R CA -0.048 56.059 56.100 0.012 0.000 0.939 3 R CB 0.436 30.744 30.300 0.014 0.000 1.179 3 R HN 2.128 nan 8.270 nan 0.000 0.472 4 K N 2.132 122.539 120.400 0.011 0.000 2.322 4 K HA 0.431 4.749 4.320 -0.003 0.000 0.283 4 K C -0.010 176.598 176.600 0.013 0.000 1.042 4 K CA -0.294 55.999 56.287 0.010 0.000 0.958 4 K CB 0.170 32.675 32.500 0.009 0.000 0.984 4 K HN 0.719 nan 8.250 nan 0.000 0.473 5 R N 2.439 122.946 120.500 0.012 0.000 2.308 5 R HA 0.358 4.696 4.340 -0.003 0.000 0.305 5 R C 0.692 177.000 176.300 0.013 0.000 1.053 5 R CA -0.354 55.754 56.100 0.013 0.000 0.957 5 R CB 0.659 30.966 30.300 0.012 0.000 1.022 5 R HN 0.711 nan 8.270 nan 0.000 0.461 6 L N 3.499 124.732 121.223 0.017 0.000 2.265 6 L HA 0.305 4.643 4.340 -0.003 0.000 0.195 6 L C 0.917 177.797 176.870 0.016 0.000 1.083 6 L CA 0.664 55.513 54.840 0.015 0.000 0.798 6 L CB 0.110 42.181 42.059 0.019 0.000 0.989 6 L HN 0.586 nan 8.230 nan 0.000 0.472 7 I N -2.284 118.298 120.570 0.021 0.000 2.769 7 I HA 0.498 4.666 4.170 -0.003 0.000 0.298 7 I C -1.234 174.896 176.117 0.021 0.000 1.128 7 I CA -0.754 60.559 61.300 0.021 0.000 1.031 7 I CB 2.816 40.831 38.000 0.025 0.000 1.235 7 I HN -0.114 nan 8.210 nan 0.000 0.423 8 I N 3.789 124.370 120.570 0.018 0.000 2.447 8 I HA 0.457 4.625 4.170 -0.003 0.000 0.287 8 I C -0.327 175.800 176.117 0.016 0.000 1.023 8 I CA -0.248 61.061 61.300 0.016 0.000 1.083 8 I CB 2.014 40.022 38.000 0.012 0.000 1.245 8 I HN 0.716 nan 8.210 nan 0.000 0.434 14 I N 0.888 121.443 120.570 -0.025 0.000 2.569 14 I HA 0.318 4.486 4.170 -0.003 0.000 0.290 14 I C -1.446 174.645 176.117 -0.043 0.000 1.088 14 I CA -0.772 60.510 61.300 -0.031 0.000 1.047 14 I CB 2.613 40.589 38.000 -0.040 0.000 1.237 14 I HN 0.481 nan 8.210 nan 0.000 0.421 15 D N 5.354 125.732 120.400 -0.037 0.000 2.443 15 D HA 0.207 4.845 4.640 -0.003 0.000 0.221 15 D C 0.530 176.770 176.300 -0.100 0.000 1.097 15 D CA -0.112 53.859 54.000 -0.048 0.000 0.865 15 D CB 1.151 41.950 40.800 -0.001 0.000 1.034 15 D HN 0.467 nan 8.370 nan 0.000 0.511 16 Q N 1.830 121.487 119.800 -0.237 0.000 2.311 16 Q HA -0.075 4.263 4.340 -0.003 0.000 0.203 16 Q C 0.721 176.527 176.000 -0.324 0.000 0.954 16 Q CA 0.733 56.343 55.803 -0.321 0.000 0.885 16 Q CB 0.311 28.786 28.738 -0.439 0.000 0.963 16 Q HN 0.647 nan 8.270 nan 0.000 0.471 17 H N -0.712 118.362 119.070 0.007 0.000 2.562 17 H HA 0.237 4.792 4.556 -0.002 0.000 0.267 17 H C 0.998 176.327 175.328 0.001 0.000 0.959 17 H CA 1.066 57.116 56.048 0.003 0.000 1.204 17 H CB 0.683 30.445 29.762 -0.002 0.000 1.430 17 H HN 0.262 nan 8.280 nan 0.000 0.545 18 G N 0.840 109.689 108.800 0.082 0.000 2.690 18 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.686 18 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.686 18 G C -0.085 174.829 174.900 0.024 0.000 1.277 18 G CA -0.125 45.004 45.100 0.049 0.000 0.799 18 G HN 0.328 nan 8.290 nan 0.000 0.613 19 Q N -1.760 118.025 119.800 -0.025 0.000 2.374 19 Q HA -0.173 4.165 4.340 -0.003 0.000 0.218 19 Q C 0.230 176.204 176.000 -0.044 0.000 0.691 19 Q CA 1.867 57.619 55.803 -0.084 0.000 1.340 19 Q CB -0.773 27.921 28.738 -0.074 0.000 1.498 19 Q HN 0.669 nan 8.270 nan 0.000 0.739 20 E N -0.012 120.190 120.200 0.003 0.000 3.568 20 E HA 0.142 4.490 4.350 -0.003 0.000 0.213 20 E C -1.894 174.726 176.600 0.034 0.000 1.197 20 E CA -1.444 54.965 56.400 0.016 0.000 1.126 20 E CB 0.907 30.621 29.700 0.024 0.000 1.285 20 E HN 0.161 nan 8.360 nan 0.000 0.418 21 P HA -0.145 nan 4.420 nan 0.000 0.219 21 P C 1.249 178.574 177.300 0.041 0.000 1.146 21 P CA 1.103 64.247 63.100 0.073 0.000 0.808 21 P CB 0.251 32.025 31.700 0.124 0.000 0.779 22 T N 0.670 115.242 114.554 0.030 0.000 2.720 22 T HA -0.107 4.241 4.350 -0.003 0.000 0.268 22 T C 1.843 176.550 174.700 0.013 0.000 1.037 22 T CA 1.120 63.231 62.100 0.018 0.000 1.144 22 T CB -0.491 68.384 68.868 0.012 0.000 0.864 22 T HN 0.001 nan 8.240 nan 0.000 0.444 23 I N 1.551 122.129 120.570 0.014 0.000 2.353 23 I HA -0.030 4.138 4.170 -0.003 0.000 0.248 23 I C 2.910 179.029 176.117 0.004 0.000 1.119 23 I CA 0.819 62.124 61.300 0.009 0.000 1.417 23 I CB -1.705 36.303 38.000 0.014 0.000 1.078 23 I HN 0.176 nan 8.210 nan 0.000 0.421 24 A N 1.194 124.018 122.820 0.008 0.000 1.902 24 A HA -0.133 4.185 4.320 -0.003 0.000 0.217 24 A C 2.599 180.183 177.584 -0.000 0.000 1.181 24 A CA 2.116 54.154 52.037 0.002 0.000 0.623 24 A CB -0.780 18.227 19.000 0.011 0.000 0.818 24 A HN 0.403 nan 8.150 nan 0.000 0.443 25 A N 0.273 123.096 122.820 0.006 0.000 1.902 25 A HA -0.094 4.224 4.320 -0.003 0.000 0.217 25 A C 2.542 180.123 177.584 -0.004 0.000 1.181 25 A CA 2.443 54.481 52.037 0.002 0.000 0.623 25 A CB -1.018 17.987 19.000 0.008 0.000 0.818 25 A HN 1.012 nan 8.150 nan 0.000 0.443 26 S N -0.093 115.605 115.700 -0.004 0.000 2.383 26 S HA -0.173 4.295 4.470 -0.003 0.000 0.227 26 S C 1.990 176.581 174.600 -0.014 0.000 1.026 26 S CA 1.195 59.389 58.200 -0.009 0.000 0.981 26 S CB -0.466 62.729 63.200 -0.008 0.000 0.818 26 S HN 0.595 nan 8.310 nan 0.000 0.472 27 R N 1.395 121.886 120.500 -0.014 0.000 2.120 27 R HA 0.121 4.459 4.340 -0.003 0.000 0.234 27 R C 2.718 179.001 176.300 -0.029 0.000 1.123 27 R CA 1.174 57.261 56.100 -0.022 0.000 0.975 27 R CB -0.707 29.581 30.300 -0.020 0.000 0.866 27 R HN 0.588 nan 8.270 nan 0.000 0.446 28 A N 0.603 123.410 122.820 -0.023 0.000 1.898 28 A HA -0.100 4.218 4.320 -0.003 0.000 0.216 28 A C 2.318 179.885 177.584 -0.027 0.000 1.181 28 A CA 1.264 53.286 52.037 -0.025 0.000 0.620 28 A CB -0.466 18.524 19.000 -0.017 0.000 0.819 28 A HN 0.106 nan 8.150 nan 0.000 0.442 29 V N 0.072 119.974 119.914 -0.021 0.000 2.343 29 V HA -0.260 3.858 4.120 -0.003 0.000 0.247 29 V C 2.640 178.718 176.094 -0.027 0.000 1.051 29 V CA 2.301 64.590 62.300 -0.019 0.000 1.036 29 V CB -0.834 30.982 31.823 -0.012 0.000 0.654 29 V HN 0.672 nan 8.190 nan 0.000 0.451 30 R N 0.577 121.058 120.500 -0.033 0.000 2.083 30 R HA -0.218 4.120 4.340 -0.003 0.000 0.237 30 R C 2.347 178.602 176.300 -0.075 0.000 1.137 30 R CA 2.103 58.177 56.100 -0.043 0.000 0.951 30 R CB -0.536 29.741 30.300 -0.038 0.000 0.851 30 R HN 0.634 nan 8.270 nan 0.000 0.434 31 N N 0.023 118.671 118.700 -0.087 0.000 2.223 31 N HA -0.171 4.567 4.740 -0.003 0.000 0.185 31 N C 1.526 176.958 175.510 -0.130 0.000 1.016 31 N CA 1.338 54.305 53.050 -0.138 0.000 0.863 31 N CB -0.017 38.410 38.487 -0.101 0.000 0.983 31 N HN 0.355 nan 8.380 nan 0.000 0.429 32 A N 1.441 124.218 122.820 -0.071 0.000 1.930 32 A HA -0.074 4.244 4.320 -0.003 0.000 0.217 32 A C 2.133 179.698 177.584 -0.032 0.000 1.175 32 A CA 1.322 53.332 52.037 -0.044 0.000 0.627 32 A CB -0.452 18.536 19.000 -0.021 0.000 0.815 32 A HN 0.601 nan 8.150 nan 0.000 0.443 33 I N -4.973 115.579 120.570 -0.031 0.000 4.035 33 I HA 0.403 4.571 4.170 -0.003 0.000 0.321 33 I C 2.054 178.177 176.117 0.010 0.000 1.289 33 I CA 0.811 62.111 61.300 0.001 0.000 1.236 33 I CB -0.023 37.988 38.000 0.017 0.000 1.076 33 I HN 0.091 nan 8.210 nan 0.000 0.418 34 A N 1.398 124.195 122.820 -0.039 0.000 1.972 34 A HA -0.171 4.147 4.320 -0.003 0.000 0.219 34 A C 1.795 179.476 177.584 0.162 0.000 1.169 34 A CA 1.604 53.644 52.037 0.006 0.000 0.635 34 A CB -1.293 17.657 19.000 -0.083 0.000 0.810 34 A HN 0.734 nan 8.150 nan 0.000 0.446 35 H N -1.042 118.039 119.070 0.018 0.000 2.520 35 H HA 0.187 4.741 4.556 -0.004 0.000 0.284 35 H C -0.514 174.825 175.328 0.020 0.000 1.037 35 H CA -0.659 55.399 56.048 0.017 0.000 1.168 35 H CB 0.217 29.987 29.762 0.013 0.000 1.497 35 H HN 0.369 nan 8.280 nan 0.000 0.547 36 N N 0.871 119.651 118.700 0.134 0.000 2.265 36 N HA 0.561 5.299 4.740 -0.003 0.000 0.300 36 N C -0.955 174.602 175.510 0.079 0.000 1.148 36 N CA -0.506 52.597 53.050 0.088 0.000 0.772 36 N CB 2.412 40.941 38.487 0.069 0.000 1.434 36 N HN 0.130 nan 8.380 nan 0.000 0.481 37 A N 0.789 123.649 122.820 0.066 0.000 2.386 37 A HA 0.710 5.028 4.320 -0.003 0.000 0.311 37 A C -0.753 176.870 177.584 0.064 0.000 1.068 37 A CA -0.590 51.487 52.037 0.067 0.000 0.743 37 A CB 0.777 19.813 19.000 0.059 0.000 1.258 37 A HN 0.582 nan 8.150 nan 0.000 0.429 38 L N 3.240 124.509 121.223 0.077 0.000 2.784 38 L HA 0.285 4.623 4.340 -0.003 0.000 0.241 38 L C -1.389 175.551 176.870 0.116 0.000 1.352 38 L CA -1.244 53.648 54.840 0.085 0.000 0.911 38 L CB 0.934 43.051 42.059 0.098 0.000 1.227 38 L HN 0.636 nan 8.230 nan 0.000 0.501 39 P HA -0.114 nan 4.420 nan 0.000 0.216 39 P C 1.178 178.525 177.300 0.078 0.000 1.150 39 P CA 1.252 64.415 63.100 0.106 0.000 0.837 39 P CB 0.437 32.169 31.700 0.053 0.000 0.786 40 G N -1.161 107.620 108.800 -0.032 0.000 3.228 40 G HA2 0.162 4.120 3.960 -0.003 0.000 0.245 40 G HA3 0.162 4.120 3.960 -0.003 0.000 0.245 40 G C 1.326 176.088 174.900 -0.230 0.000 1.051 40 G CA -0.055 44.915 45.100 -0.216 0.000 0.809 40 G HN 0.076 nan 8.290 nan 0.000 0.531 41 V N 1.576 121.456 119.914 -0.056 0.000 2.343 41 V HA -0.158 3.960 4.120 -0.003 0.000 0.247 41 V C 2.727 178.824 176.094 0.005 0.000 1.051 41 V CA 2.094 64.389 62.300 -0.008 0.000 1.036 41 V CB -0.651 31.209 31.823 0.063 0.000 0.654 41 V HN 0.805 nan 8.190 nan 0.000 0.451 42 W N 0.890 122.152 121.300 -0.063 0.000 2.363 42 W HA -0.152 4.507 4.660 -0.003 0.000 0.296 42 W C 1.879 178.365 176.519 -0.055 0.000 1.212 42 W CA 1.477 58.781 57.345 -0.069 0.000 1.260 42 W CB -1.458 27.928 29.460 -0.124 0.000 1.131 42 W HN 0.286 nan 8.180 nan 0.000 0.530 43 E N 1.368 121.081 120.200 -0.811 0.000 2.072 43 E HA -0.165 4.183 4.350 -0.003 0.000 0.190 43 E C 2.420 178.825 176.600 -0.325 0.000 0.982 43 E CA 2.090 58.052 56.400 -0.731 0.000 0.803 43 E CB -1.124 28.001 29.700 -0.958 0.000 0.755 43 E HN 0.418 nan 8.360 nan 0.000 0.453 44 V N -0.840 118.925 119.914 -0.248 0.000 2.759 44 V HA 0.102 4.220 4.120 -0.003 0.000 0.256 44 V C 2.245 178.293 176.094 -0.078 0.000 1.080 44 V CA 1.613 63.830 62.300 -0.137 0.000 1.101 44 V CB -0.905 30.854 31.823 -0.107 0.000 0.698 44 V HN 0.347 nan 8.190 nan 0.000 0.477 45 A N 0.285 123.073 122.820 -0.054 0.000 2.206 45 A HA 0.441 4.759 4.320 -0.003 0.000 0.211 45 A C 2.084 179.670 177.584 0.004 0.000 1.158 45 A CA 0.957 52.991 52.037 -0.005 0.000 0.761 45 A CB -0.906 18.115 19.000 0.035 0.000 0.801 45 A HN 1.760 nan 8.150 nan 0.000 0.473 46 G N -1.179 107.609 108.800 -0.021 0.000 2.147 46 G HA2 -0.210 3.748 3.960 -0.003 0.000 0.244 46 G HA3 -0.210 3.748 3.960 -0.003 0.000 0.244 46 G C 0.011 174.941 174.900 0.049 0.000 1.005 46 G CA 0.371 45.469 45.100 -0.003 0.000 0.713 46 G HN 0.453 nan 8.290 nan 0.000 0.515 47 L N -0.596 120.690 121.223 0.104 0.000 2.379 47 L HA 0.708 5.046 4.340 -0.003 0.000 0.269 47 L C 1.854 178.912 176.870 0.313 0.000 1.084 47 L CA 0.079 55.038 54.840 0.197 0.000 0.802 47 L CB 1.322 43.530 42.059 0.248 0.000 1.175 47 L HN 0.216 nan 8.230 nan 0.000 0.448 48 S N 0.223 116.087 115.700 0.273 0.000 2.496 48 S HA -0.009 4.460 4.470 -0.003 0.000 0.224 48 S C 0.539 175.362 174.600 0.372 0.000 0.996 48 S CA 0.773 59.159 58.200 0.309 0.000 0.927 48 S CB -0.048 63.256 63.200 0.174 0.000 0.774 48 S HN 0.724 nan 8.310 nan 0.000 0.524 49 H N -1.068 118.046 119.070 0.073 0.000 3.094 49 H HA 0.234 4.788 4.556 -0.004 0.000 0.346 49 H C -2.845 172.191 175.328 -0.486 0.000 1.238 49 H CA -0.843 54.929 56.048 -0.461 0.000 1.209 49 H CB 1.954 31.540 29.762 -0.293 0.000 1.911 49 H HN -0.182 nan 8.280 nan 0.000 0.540 50 P HA -0.121 nan 4.420 nan 0.000 0.218 50 P C 1.142 178.325 177.300 -0.194 0.000 1.146 50 P CA 2.170 64.811 63.100 -0.764 0.000 0.813 50 P CB -0.213 30.679 31.700 -1.347 0.000 0.778 51 N N -0.235 118.535 118.700 0.116 0.000 2.520 51 N HA -0.125 4.613 4.740 -0.003 0.000 0.185 51 N C 0.930 176.520 175.510 0.133 0.000 1.068 51 N CA 0.755 53.953 53.050 0.248 0.000 0.911 51 N CB -0.695 37.954 38.487 0.271 0.000 0.961 51 N HN 0.388 nan 8.380 nan 0.000 0.446 55 I N 5.135 125.732 120.570 0.045 0.000 2.406 55 I HA 0.445 4.613 4.170 -0.003 0.000 0.290 55 I C -0.146 175.989 176.117 0.030 0.000 0.999 55 I CA -0.499 60.825 61.300 0.041 0.000 1.124 55 I CB 1.780 39.808 38.000 0.047 0.000 1.289 55 I HN 0.575 nan 8.210 nan 0.000 0.441 56 E N 5.172 125.387 120.200 0.025 0.000 2.176 56 E HA 0.564 4.912 4.350 -0.003 0.000 0.267 56 E C -1.160 175.449 176.600 0.016 0.000 0.893 56 E CA -0.648 55.764 56.400 0.019 0.000 0.761 56 E CB 2.993 32.703 29.700 0.017 0.000 1.133 56 E HN 0.262 nan 8.360 nan 0.000 0.409 57 V N 3.129 123.051 119.914 0.013 0.000 2.459 57 V HA 0.268 4.386 4.120 -0.003 0.000 0.295 57 V C -0.266 175.832 176.094 0.007 0.000 1.029 57 V CA -0.758 61.547 62.300 0.010 0.000 0.874 57 V CB 1.582 33.410 31.823 0.008 0.000 0.985 57 V HN 0.643 nan 8.190 nan 0.000 0.438 58 Q N 3.429 123.232 119.800 0.005 0.000 2.333 58 Q HA 0.681 5.019 4.340 -0.003 0.000 0.268 58 Q C -1.874 174.126 176.000 0.000 0.000 1.007 58 Q CA -0.378 55.427 55.803 0.003 0.000 0.810 58 Q CB 2.143 30.882 28.738 0.002 0.000 1.264 58 Q HN 0.606 nan 8.270 nan 0.000 0.452 59 V N 2.476 122.390 119.914 -0.000 0.000 2.540 59 V HA 0.770 4.888 4.120 -0.003 0.000 0.302 59 V C -0.684 175.407 176.094 -0.004 0.000 1.035 59 V CA -0.648 61.651 62.300 -0.002 0.000 0.873 59 V CB 1.639 33.462 31.823 0.001 0.000 0.992 59 V HN 0.853 nan 8.190 nan 0.000 0.428 60 A N 4.356 127.171 122.820 -0.008 0.000 2.318 60 A HA 0.916 5.234 4.320 -0.003 0.000 0.317 60 A C -0.949 176.626 177.584 -0.015 0.000 1.159 60 A CA -0.593 51.436 52.037 -0.013 0.000 0.799 60 A CB 1.660 20.650 19.000 -0.016 0.000 1.194 60 A HN 1.078 nan 8.150 nan 0.000 0.479 61 V N 3.546 123.448 119.914 -0.020 0.000 3.167 61 V HA 0.606 4.724 4.120 -0.003 0.000 0.293 61 V C -2.930 173.136 176.094 -0.046 0.000 1.379 61 V CA -1.895 60.395 62.300 -0.017 0.000 1.019 61 V CB 2.844 34.673 31.823 0.009 0.000 1.115 61 V HN 0.716 nan 8.190 nan 0.000 0.442 62 P HA 0.361 nan 4.420 nan 0.000 0.271 62 P C -1.269 175.964 177.300 -0.110 0.000 1.218 62 P CA 0.677 63.635 63.100 -0.238 0.000 0.780 62 P CB -0.066 31.463 31.700 -0.284 0.000 0.901 63 Y N 0.238 120.537 120.300 -0.001 0.000 3.125 63 Y HA -0.162 4.386 4.550 -0.003 0.000 0.200 63 Y C -1.063 174.836 175.900 -0.001 0.000 1.373 63 Y CA -0.109 57.991 58.100 -0.001 0.000 1.180 63 Y CB -2.662 35.798 38.460 0.000 0.000 1.381 63 Y HN 0.476 nan 8.280 nan 0.000 0.501 64 P HA -0.229 nan 4.420 nan 0.000 0.218 64 P C 1.392 178.725 177.300 0.055 0.000 1.149 64 P CA 2.137 65.267 63.100 0.050 0.000 0.817 64 P CB 0.249 31.959 31.700 0.016 0.000 0.785 65 E N 1.100 121.339 120.200 0.064 0.000 2.267 65 E HA -0.216 4.132 4.350 -0.003 0.000 0.197 65 E C 1.553 178.182 176.600 0.048 0.000 0.998 65 E CA 1.195 57.626 56.400 0.051 0.000 0.830 65 E CB -1.033 28.699 29.700 0.052 0.000 0.751 65 E HN 0.412 nan 8.360 nan 0.000 0.491 66 Q N 0.669 120.508 119.800 0.066 0.000 2.403 66 Q HA 0.149 4.487 4.340 -0.003 0.000 0.203 66 Q C 0.129 176.149 176.000 0.034 0.000 0.932 66 Q CA -0.076 55.753 55.803 0.042 0.000 0.945 66 Q CB 0.831 29.591 28.738 0.037 0.000 1.045 66 Q HN 0.045 nan 8.270 nan 0.000 0.511 67 V N 2.391 122.328 119.914 0.039 0.000 2.521 67 V HA 0.017 4.135 4.120 -0.003 0.000 0.286 67 V C 0.454 176.557 176.094 0.016 0.000 1.034 67 V CA 0.244 62.560 62.300 0.027 0.000 1.045 67 V CB 0.614 32.453 31.823 0.027 0.000 0.974 67 V HN 0.220 nan 8.190 nan 0.000 0.480 68 R N 4.454 124.960 120.500 0.011 0.000 2.325 68 R HA 0.154 4.493 4.340 -0.003 0.000 0.323 68 R C 0.942 177.245 176.300 0.004 0.000 1.177 68 R CA -0.162 55.941 56.100 0.006 0.000 1.018 68 R CB 0.491 30.793 30.300 0.002 0.000 1.070 68 R HN 0.749 nan 8.270 nan 0.000 0.495 69 E N 1.884 122.087 120.200 0.004 0.000 2.077 69 E HA -0.199 4.149 4.350 -0.003 0.000 0.193 69 E C 1.153 177.752 176.600 -0.001 0.000 0.989 69 E CA 0.916 57.318 56.400 0.003 0.000 0.800 69 E CB 0.250 29.952 29.700 0.004 0.000 0.746 69 E HN 0.491 nan 8.360 nan 0.000 0.452 70 E N 0.859 121.058 120.200 -0.002 0.000 2.153 70 E HA -0.207 4.141 4.350 -0.003 0.000 0.194 70 E C 1.921 178.516 176.600 -0.009 0.000 0.988 70 E CA 0.738 57.135 56.400 -0.006 0.000 0.811 70 E CB -0.101 29.595 29.700 -0.007 0.000 0.746 70 E HN 0.378 nan 8.360 nan 0.000 0.466 71 E N 0.668 120.863 120.200 -0.008 0.000 2.077 71 E HA -0.144 4.204 4.350 -0.003 0.000 0.193 71 E C 2.086 178.680 176.600 -0.010 0.000 0.989 71 E CA 1.117 57.511 56.400 -0.010 0.000 0.800 71 E CB 0.219 29.915 29.700 -0.006 0.000 0.746 71 E HN 0.002 nan 8.360 nan 0.000 0.452 72 V N 1.221 121.131 119.914 -0.007 0.000 2.307 72 V HA -0.249 3.869 4.120 -0.003 0.000 0.245 72 V C 2.428 178.516 176.094 -0.010 0.000 1.045 72 V CA 1.447 63.742 62.300 -0.007 0.000 1.024 72 V CB -0.405 31.416 31.823 -0.002 0.000 0.651 72 V HN 0.354 nan 8.190 nan 0.000 0.449 73 L N 0.223 121.441 121.223 -0.009 0.000 2.191 73 L HA -0.108 4.230 4.340 -0.003 0.000 0.212 73 L C 2.587 179.444 176.870 -0.021 0.000 1.103 73 L CA 1.176 56.010 54.840 -0.011 0.000 0.769 73 L CB -0.690 41.365 42.059 -0.006 0.000 0.908 73 L HN 0.368 nan 8.230 nan 0.000 0.438 74 A N -0.441 122.364 122.820 -0.026 0.000 2.121 74 A HA -0.095 4.223 4.320 -0.003 0.000 0.218 74 A C 2.268 179.822 177.584 -0.049 0.000 1.154 74 A CA 1.076 53.089 52.037 -0.040 0.000 0.679 74 A CB -0.539 18.440 19.000 -0.035 0.000 0.795 74 A HN 0.222 nan 8.150 nan 0.000 0.458 75 V N -0.061 119.831 119.914 -0.037 0.000 2.490 75 V HA -0.121 3.997 4.120 -0.003 0.000 0.250 75 V C 1.154 177.219 176.094 -0.048 0.000 1.061 75 V CA 0.859 63.136 62.300 -0.038 0.000 1.064 75 V CB -0.776 31.032 31.823 -0.026 0.000 0.670 75 V HN 0.496 nan 8.190 nan 0.000 0.461 76 L N 2.244 123.441 121.223 -0.043 0.000 2.361 76 L HA 0.152 4.491 4.340 -0.003 0.000 0.278 76 L C -0.721 176.082 176.870 -0.111 0.000 1.113 76 L CA -1.088 53.728 54.840 -0.041 0.000 0.849 76 L CB 0.754 42.809 42.059 -0.007 0.000 1.155 76 L HN 0.121 nan 8.230 nan 0.000 0.452 77 P HA -0.060 nan 4.420 nan 0.000 0.219 77 P C -0.180 176.675 177.300 -0.742 0.000 1.150 77 P CA 1.204 63.996 63.100 -0.513 0.000 0.814 77 P CB 0.260 31.576 31.700 -0.639 0.000 0.787 78 F N -1.253 118.691 119.950 -0.009 0.000 2.613 78 F HA 0.667 5.193 4.527 -0.002 0.000 0.314 78 F C 0.726 176.527 175.800 0.001 0.000 1.075 78 F CA -0.209 57.787 58.000 -0.007 0.000 0.945 78 F CB 1.861 40.843 39.000 -0.031 0.000 1.310 78 F HN 0.058 nan 8.300 nan 0.000 0.467 79 G N 1.096 110.027 108.800 0.219 0.000 2.440 79 G HA2 0.068 4.027 3.960 -0.003 0.000 0.684 79 G HA3 0.068 4.027 3.960 -0.003 0.000 0.684 79 G C -1.727 173.221 174.900 0.080 0.000 1.309 79 G CA -1.426 43.751 45.100 0.128 0.000 0.931 79 G HN 0.669 nan 8.290 nan 0.000 0.612 80 R N 0.880 121.418 120.500 0.064 0.000 2.230 80 R HA 0.398 4.736 4.340 -0.003 0.000 0.337 80 R C 0.060 176.383 176.300 0.038 0.000 1.063 80 R CA -0.272 55.855 56.100 0.044 0.000 0.935 80 R CB 0.775 31.100 30.300 0.041 0.000 1.121 80 R HN 0.435 nan 8.270 nan 0.000 0.486 81 K N 1.456 121.874 120.400 0.030 0.000 2.203 81 K HA 0.464 4.782 4.320 -0.003 0.000 0.251 81 K C -0.477 176.134 176.600 0.017 0.000 0.944 81 K CA -0.652 55.649 56.287 0.025 0.000 0.829 81 K CB 2.364 34.876 32.500 0.020 0.000 1.125 81 K HN 0.250 nan 8.250 nan 0.000 0.430 82 T N 1.711 116.275 114.554 0.016 0.000 2.909 82 T HA 0.475 4.823 4.350 -0.003 0.000 0.299 82 T C -1.618 173.089 174.700 0.010 0.000 1.073 82 T CA -0.731 61.376 62.100 0.012 0.000 0.999 82 T CB 1.337 70.213 68.868 0.013 0.000 1.098 82 T HN 0.327 nan 8.240 nan 0.000 0.477 83 L N 2.858 124.086 121.223 0.008 0.000 2.386 83 L HA 0.817 5.155 4.340 -0.003 0.000 0.271 83 L C -0.396 176.478 176.870 0.006 0.000 0.993 83 L CA -0.164 54.681 54.840 0.007 0.000 0.819 83 L CB 2.072 44.134 42.059 0.005 0.000 1.294 83 L HN 0.836 nan 8.230 nan 0.000 0.414 84 T N 2.459 117.017 114.554 0.006 0.000 2.812 84 T HA 0.707 5.055 4.350 -0.003 0.000 0.282 84 T C -0.529 174.173 174.700 0.004 0.000 0.990 84 T CA -0.454 61.649 62.100 0.005 0.000 0.960 84 T CB 1.178 70.049 68.868 0.004 0.000 0.948 84 T HN 0.850 nan 8.240 nan 0.000 0.438 85 V N 1.413 121.330 119.914 0.004 0.000 2.513 85 V HA 0.913 5.031 4.120 -0.003 0.000 0.299 85 V C -0.465 175.630 176.094 0.002 0.000 1.035 85 V CA -0.909 61.393 62.300 0.004 0.000 0.889 85 V CB 1.207 33.035 31.823 0.009 0.000 0.988 85 V HN 1.209 nan 8.190 nan 0.000 0.440 86 E N 2.613 122.811 120.200 -0.003 0.000 2.416 86 E HA 0.585 4.933 4.350 -0.003 0.000 0.273 86 E C -1.005 175.584 176.600 -0.018 0.000 0.935 86 E CA -0.916 55.479 56.400 -0.009 0.000 0.784 86 E CB 2.074 31.768 29.700 -0.010 0.000 1.301 86 E HN 0.543 nan 8.360 nan 0.000 0.454 87 S N 0.026 115.709 115.700 -0.029 0.000 2.531 87 S HA 0.627 5.096 4.470 -0.003 0.000 0.279 87 S C 0.095 174.665 174.600 -0.049 0.000 1.305 87 S CA 0.507 58.676 58.200 -0.052 0.000 1.058 87 S CB 0.855 64.016 63.200 -0.064 0.000 0.899 87 S HN 0.786 nan 8.310 nan 0.000 0.493 88 G N 1.047 109.811 108.800 -0.060 0.000 2.399 88 G HA2 0.559 4.517 3.960 -0.003 0.000 0.256 88 G HA3 0.559 4.517 3.960 -0.003 0.000 0.256 88 G C -0.164 174.708 174.900 -0.048 0.000 1.236 88 G CA 0.330 45.401 45.100 -0.048 0.000 0.914 88 G HN 1.466 nan 8.290 nan 0.000 0.482 92 V N 5.371 125.291 119.914 0.010 0.000 2.350 92 V HA 0.346 4.464 4.120 -0.003 0.000 0.276 92 V C 0.133 176.237 176.094 0.017 0.000 1.028 92 V CA -0.427 61.878 62.300 0.008 0.000 0.860 92 V CB 1.382 33.206 31.823 0.002 0.000 0.990 92 V HN 0.635 nan 8.190 nan 0.000 0.453 93 Q N 2.914 122.724 119.800 0.016 0.000 2.230 93 Q HA 0.741 5.079 4.340 -0.003 0.000 0.253 93 Q C -0.178 175.832 176.000 0.017 0.000 0.919 93 Q CA -0.080 55.736 55.803 0.022 0.000 0.908 93 Q CB 2.000 30.751 28.738 0.022 0.000 1.245 93 Q HN 0.969 nan 8.270 nan 0.000 0.437 94 G N 2.448 111.260 108.800 0.020 0.000 2.442 94 G HA2 0.162 4.120 3.960 -0.003 0.000 0.296 94 G HA3 0.162 4.120 3.960 -0.003 0.000 0.296 94 G C -1.467 173.445 174.900 0.020 0.000 1.564 94 G CA -1.007 44.103 45.100 0.017 0.000 0.828 94 G HN 0.681 nan 8.290 nan 0.000 0.571 95 R N 0.690 121.201 120.500 0.017 0.000 2.494 95 R HA 0.337 4.675 4.340 -0.003 0.000 0.291 95 R C 0.846 177.159 176.300 0.022 0.000 0.953 95 R CA 0.495 56.605 56.100 0.017 0.000 1.098 95 R CB 0.155 30.464 30.300 0.014 0.000 0.911 95 R HN 0.994 nan 8.270 nan 0.000 0.407 96 A N 6.123 128.957 122.820 0.023 0.000 2.511 96 A HA 0.164 4.482 4.320 -0.003 0.000 0.242 96 A C 0.069 177.669 177.584 0.027 0.000 1.069 96 A CA -0.112 51.943 52.037 0.030 0.000 0.763 96 A CB 0.240 19.255 19.000 0.025 0.000 1.001 96 A HN 0.624 nan 8.150 nan 0.000 0.498 97 I N 5.269 125.861 120.570 0.037 0.000 2.337 97 I HA 0.218 4.386 4.170 -0.003 0.000 0.285 97 I C -1.812 174.319 176.117 0.023 0.000 1.041 97 I CA -2.143 59.175 61.300 0.031 0.000 1.199 97 I CB 0.797 38.821 38.000 0.040 0.000 1.370 97 I HN 0.405 nan 8.210 nan 0.000 0.470 98 P HA -0.118 nan 4.420 nan 0.000 0.218 98 P C 1.034 178.328 177.300 -0.010 0.000 1.149 98 P CA 1.231 64.328 63.100 -0.004 0.000 0.817 98 P CB 0.454 32.151 31.700 -0.005 0.000 0.785 99 E N -0.733 119.467 120.200 -0.000 0.000 2.338 99 E HA -0.052 4.296 4.350 -0.003 0.000 0.197 99 E C 1.405 178.005 176.600 0.001 0.000 1.007 99 E CA 0.709 57.108 56.400 -0.001 0.000 0.849 99 E CB -0.714 28.989 29.700 0.005 0.000 0.774 99 E HN 0.289 nan 8.360 nan 0.000 0.506 100 L N 0.450 121.681 121.223 0.014 0.000 2.700 100 L HA 0.188 4.526 4.340 -0.003 0.000 0.234 100 L C -0.191 176.652 176.870 -0.046 0.000 1.156 100 L CA -0.260 54.604 54.840 0.040 0.000 0.946 100 L CB -0.052 42.073 42.059 0.109 0.000 1.216 100 L HN 0.073 nan 8.230 nan 0.000 0.493 101 N N 0.387 119.022 118.700 -0.109 0.000 2.754 101 N HA -0.164 4.574 4.740 -0.003 0.000 0.248 101 N C -0.365 174.972 175.510 -0.288 0.000 1.093 101 N CA 0.694 53.605 53.050 -0.233 0.000 0.699 101 N CB -1.177 37.107 38.487 -0.338 0.000 1.016 101 N HN 0.327 nan 8.380 nan 0.000 0.552 102 D N 0.625 120.995 120.400 -0.050 0.000 2.414 102 D HA 0.110 4.748 4.640 -0.003 0.000 0.242 102 D C 1.491 177.799 176.300 0.014 0.000 1.129 102 D CA 0.106 54.151 54.000 0.075 0.000 0.885 102 D CB 0.894 41.758 40.800 0.107 0.000 1.198 102 D HN 0.209 nan 8.370 nan 0.000 0.437 103 K N 0.971 121.399 120.400 0.046 0.000 2.202 103 K HA -0.003 4.315 4.320 -0.003 0.000 0.201 103 K C 0.722 177.329 176.600 0.012 0.000 1.051 103 K CA 0.412 56.708 56.287 0.014 0.000 0.977 103 K CB 0.158 32.668 32.500 0.017 0.000 0.792 103 K HN 0.492 nan 8.250 nan 0.000 0.469 104 N N -0.357 118.360 118.700 0.028 0.000 3.439 104 N HA -0.053 4.685 4.740 -0.003 0.000 0.313 104 N C -1.071 174.459 175.510 0.032 0.000 1.598 104 N CA -0.533 52.528 53.050 0.019 0.000 0.830 104 N CB 0.074 38.562 38.487 0.003 0.000 1.849 104 N HN -0.165 nan 8.380 nan 0.000 0.598 105 D N -1.404 119.013 120.400 0.029 0.000 2.434 105 D HA 0.201 4.839 4.640 -0.003 0.000 0.232 105 D C -0.531 175.792 176.300 0.038 0.000 1.166 105 D CA 0.168 54.187 54.000 0.032 0.000 0.830 105 D CB 0.014 40.830 40.800 0.026 0.000 0.960 105 D HN 0.566 nan 8.370 nan 0.000 0.497 109 I N 2.179 122.752 120.570 0.005 0.000 2.389 109 I HA 0.750 4.918 4.170 -0.003 0.000 0.288 109 I C 0.194 176.307 176.117 -0.007 0.000 0.999 109 I CA -0.435 60.861 61.300 -0.006 0.000 1.129 109 I CB 2.024 40.018 38.000 -0.011 0.000 1.288 109 I HN 0.680 nan 8.210 nan 0.000 0.444 110 A N 7.412 130.229 122.820 -0.006 0.000 2.320 110 A HA 0.860 5.178 4.320 -0.003 0.000 0.334 110 A C -0.699 176.878 177.584 -0.011 0.000 1.147 110 A CA -0.527 51.506 52.037 -0.007 0.000 0.820 110 A CB 1.177 20.176 19.000 -0.002 0.000 1.218 110 A HN 0.536 nan 8.150 nan 0.000 0.482 111 I N 0.818 121.382 120.570 -0.011 0.000 2.474 111 I HA 0.645 4.813 4.170 -0.003 0.000 0.294 111 I C 0.339 176.450 176.117 -0.009 0.000 1.005 111 I CA -0.395 60.898 61.300 -0.011 0.000 1.113 111 I CB 1.277 39.270 38.000 -0.011 0.000 1.289 111 I HN 0.755 nan 8.210 nan 0.000 0.436 112 A N 4.611 127.425 122.820 -0.010 0.000 2.371 112 A HA 0.915 5.233 4.320 -0.003 0.000 0.311 112 A C -0.753 176.828 177.584 -0.005 0.000 1.068 112 A CA -0.590 51.443 52.037 -0.007 0.000 0.744 112 A CB 1.685 20.680 19.000 -0.009 0.000 1.239 112 A HN 0.816 nan 8.150 nan 0.000 0.435 113 A N 1.700 124.520 122.820 -0.001 0.000 2.319 113 A HA 0.648 4.966 4.320 -0.003 0.000 0.310 113 A C -0.927 176.661 177.584 0.006 0.000 1.152 113 A CA -0.420 51.618 52.037 0.002 0.000 0.783 113 A CB 0.987 19.989 19.000 0.003 0.000 1.184 113 A HN 1.129 nan 8.150 nan 0.000 0.474 114 V N 2.980 122.900 119.914 0.009 0.000 2.347 114 V HA 0.478 4.596 4.120 -0.003 0.000 0.280 114 V C 0.041 176.146 176.094 0.019 0.000 1.021 114 V CA -0.181 62.128 62.300 0.015 0.000 0.847 114 V CB 1.349 33.182 31.823 0.017 0.000 0.990 114 V HN 0.901 nan 8.190 nan 0.000 0.444 115 T N 4.541 119.108 114.554 0.021 0.000 2.797 115 T HA 0.509 4.857 4.350 -0.003 0.000 0.279 115 T C -0.221 174.496 174.700 0.029 0.000 0.991 115 T CA -0.383 61.731 62.100 0.023 0.000 0.979 115 T CB 1.728 70.607 68.868 0.018 0.000 0.943 115 T HN 0.301 nan 8.240 nan 0.000 0.444 116 V N 5.240 125.173 119.914 0.033 0.000 2.383 116 V HA 0.435 4.553 4.120 -0.003 0.000 0.275 116 V C -0.288 175.826 176.094 0.034 0.000 1.036 116 V CA -0.574 61.750 62.300 0.040 0.000 0.889 116 V CB 0.668 32.520 31.823 0.047 0.000 0.985 116 V HN 0.641 nan 8.190 nan 0.000 0.459 117 L N 5.194 126.437 121.223 0.034 0.000 2.303 117 L HA 0.877 5.215 4.340 -0.003 0.000 0.266 117 L C 0.315 177.204 176.870 0.032 0.000 1.011 117 L CA -0.100 54.757 54.840 0.029 0.000 0.818 117 L CB 1.512 43.586 42.059 0.024 0.000 1.326 117 L HN 0.619 nan 8.230 nan 0.000 0.435 118 I N 0.000 120.586 120.570 0.026 0.000 2.984 118 I HA 0.000 4.168 4.170 -0.003 0.000 0.288 118 I CA 0.000 61.316 61.300 0.026 0.000 1.566 118 I CB 0.000 38.012 38.000 0.020 0.000 1.214 118 I HN 0.000 nan 8.210 nan 0.000 0.494