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 2ptu_1_D DATA FIRST_RESID 3 DATA SEQUENCE cPDSSEEVVG VSGKPVQLRP SNIQTKDVSV QWKKTEXXXX XKIEILNWYN DATA SEQUENCE DGPSWSNVSF SDIYGFDYGD FALSIKSAKL QDSGHYLLEI TNTGGKVcNK DATA SEQUENCE NFQLLILD 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 3 c HA 0.000 nan 4.570 nan 0.000 0.325 3 c C 0.000 174.079 174.090 -0.018 0.000 1.270 3 c CA 0.000 56.319 56.329 -0.016 0.000 1.963 3 c CB 0.000 42.502 42.510 -0.013 0.000 2.134 4 P HA 0.355 nan 4.420 nan 0.000 0.279 4 P C -0.408 176.876 177.300 -0.027 0.000 1.239 4 P CA 0.196 63.283 63.100 -0.021 0.000 0.789 4 P CB 0.676 32.364 31.700 -0.019 0.000 0.933 5 D N 0.474 120.858 120.400 -0.026 0.000 2.488 5 D HA 0.252 4.892 4.640 0.001 0.000 0.238 5 D C 0.007 176.282 176.300 -0.043 0.000 1.138 5 D CA 1.078 55.058 54.000 -0.032 0.000 0.873 5 D CB 0.188 40.975 40.800 -0.022 0.000 1.183 5 D HN 0.111 nan 8.370 nan 0.000 0.458 6 S N 0.347 116.007 115.700 -0.067 0.000 2.595 6 S HA 0.660 5.130 4.470 0.001 0.000 0.281 6 S C -0.859 173.669 174.600 -0.120 0.000 1.117 6 S CA -0.727 57.415 58.200 -0.097 0.000 0.873 6 S CB 1.863 64.982 63.200 -0.136 0.000 1.108 6 S HN 0.259 nan 8.310 nan 0.000 0.477 7 S N 1.172 116.807 115.700 -0.108 0.000 2.526 7 S HA 0.562 5.032 4.470 0.001 0.000 0.293 7 S C -1.234 173.286 174.600 -0.134 0.000 1.092 7 S CA -0.642 57.494 58.200 -0.107 0.000 0.980 7 S CB 1.618 64.811 63.200 -0.013 0.000 1.048 7 S HN 0.679 nan 8.310 nan 0.000 0.483 8 E N 1.428 121.523 120.200 -0.175 0.000 2.293 8 E HA 0.330 4.680 4.350 0.001 0.000 0.270 8 E C -1.408 175.229 176.600 0.062 0.000 0.879 8 E CA -0.508 55.851 56.400 -0.069 0.000 0.756 8 E CB 1.453 31.092 29.700 -0.101 0.000 1.208 8 E HN 0.553 nan 8.360 nan 0.000 0.428 9 E N 1.902 122.154 120.200 0.087 0.000 2.133 9 E HA 0.362 4.712 4.350 0.001 0.000 0.274 9 E C -1.172 175.505 176.600 0.129 0.000 0.930 9 E CA -0.642 55.827 56.400 0.115 0.000 0.770 9 E CB 2.002 31.752 29.700 0.083 0.000 1.104 9 E HN 0.110 nan 8.360 nan 0.000 0.403 10 V N 3.541 123.548 119.914 0.155 0.000 2.540 10 V HA 0.298 4.419 4.120 0.001 0.000 0.302 10 V C -0.202 175.950 176.094 0.097 0.000 1.035 10 V CA -0.946 61.433 62.300 0.131 0.000 0.873 10 V CB 1.828 33.742 31.823 0.152 0.000 0.992 10 V HN 0.404 nan 8.190 nan 0.000 0.428 11 V N 3.769 123.725 119.914 0.070 0.000 2.394 11 V HA 0.791 4.912 4.120 0.001 0.000 0.282 11 V C 0.747 176.863 176.094 0.037 0.000 1.031 11 V CA 0.089 62.421 62.300 0.053 0.000 0.881 11 V CB 1.494 33.343 31.823 0.044 0.000 0.982 11 V HN 1.022 nan 8.190 nan 0.000 0.451 12 G N 3.310 112.129 108.800 0.031 0.000 2.511 12 G HA2 0.659 4.619 3.960 0.001 0.000 0.318 12 G HA3 0.659 4.619 3.960 0.001 0.000 0.318 12 G C -1.362 173.544 174.900 0.011 0.000 1.210 12 G CA -0.582 44.526 45.100 0.013 0.000 0.969 12 G HN 0.517 nan 8.290 nan 0.000 0.484 13 V N 0.679 120.593 119.914 0.001 0.000 2.417 13 V HA 0.430 4.550 4.120 0.001 0.000 0.291 13 V C 0.848 176.937 176.094 -0.007 0.000 1.024 13 V CA -0.768 61.532 62.300 -0.000 0.000 0.861 13 V CB 1.335 33.157 31.823 -0.002 0.000 0.985 13 V HN 0.881 nan 8.190 nan 0.000 0.436 14 S N 3.920 119.617 115.700 -0.005 0.000 2.571 14 S HA 0.240 4.711 4.470 0.001 0.000 0.298 14 S C 1.481 176.070 174.600 -0.018 0.000 1.280 14 S CA 1.019 59.212 58.200 -0.011 0.000 1.052 14 S CB 0.090 63.286 63.200 -0.007 0.000 0.799 14 S HN 2.136 nan 8.310 nan 0.000 0.501 15 G N 3.497 112.281 108.800 -0.027 0.000 2.200 15 G HA2 -0.239 3.721 3.960 0.001 0.000 0.267 15 G HA3 -0.239 3.721 3.960 0.001 0.000 0.267 15 G C 0.109 174.990 174.900 -0.031 0.000 0.993 15 G CA 0.803 45.884 45.100 -0.031 0.000 0.701 15 G HN 0.674 nan 8.290 nan 0.000 0.524 16 K N 0.244 120.625 120.400 -0.031 0.000 2.238 16 K HA 0.500 4.820 4.320 0.001 0.000 0.239 16 K C -2.474 174.101 176.600 -0.042 0.000 0.987 16 K CA -1.958 54.310 56.287 -0.031 0.000 0.857 16 K CB 2.376 34.863 32.500 -0.022 0.000 1.154 16 K HN -0.011 nan 8.250 nan 0.000 0.439 17 P HA 0.080 nan 4.420 nan 0.000 0.274 17 P C -0.742 176.525 177.300 -0.053 0.000 1.231 17 P CA -0.348 62.721 63.100 -0.052 0.000 0.790 17 P CB 0.903 32.578 31.700 -0.043 0.000 0.951 18 V N 2.633 122.502 119.914 -0.075 0.000 2.531 18 V HA 0.281 4.401 4.120 0.001 0.000 0.301 18 V C -0.733 175.290 176.094 -0.118 0.000 1.034 18 V CA -0.631 61.618 62.300 -0.085 0.000 0.865 18 V CB 1.703 33.471 31.823 -0.091 0.000 0.995 18 V HN 0.395 nan 8.190 nan 0.000 0.424 19 Q N 5.608 125.349 119.800 -0.097 0.000 2.278 19 Q HA 0.490 4.831 4.340 0.001 0.000 0.257 19 Q C -1.070 174.836 176.000 -0.156 0.000 0.928 19 Q CA -0.395 55.338 55.803 -0.116 0.000 0.932 19 Q CB 1.903 30.609 28.738 -0.054 0.000 1.221 19 Q HN 0.753 nan 8.270 nan 0.000 0.434 20 L N 3.750 124.790 121.223 -0.305 0.000 2.321 20 L HA 0.441 4.782 4.340 0.001 0.000 0.272 20 L C 0.242 176.950 176.870 -0.270 0.000 1.050 20 L CA -0.238 54.317 54.840 -0.474 0.000 0.893 20 L CB 0.616 42.086 42.059 -0.982 0.000 1.272 20 L HN 0.258 nan 8.230 nan 0.000 0.435 21 R N 5.293 125.816 120.500 0.038 0.000 2.229 21 R HA 0.443 4.783 4.340 0.001 0.000 0.332 21 R C -2.390 174.153 176.300 0.405 0.000 0.989 21 R CA -1.471 54.740 56.100 0.186 0.000 0.842 21 R CB 1.486 31.855 30.300 0.115 0.000 1.119 21 R HN 0.231 nan 8.270 nan 0.000 0.456 22 P HA 0.118 nan 4.420 nan 0.000 0.278 22 P C -1.120 176.292 177.300 0.188 0.000 1.238 22 P CA -0.282 63.059 63.100 0.401 0.000 0.794 22 P CB 1.596 33.525 31.700 0.381 0.000 0.955 23 S N 0.315 116.085 115.700 0.116 0.000 2.677 23 S HA 0.441 4.912 4.470 0.001 0.000 0.304 23 S C -0.466 174.147 174.600 0.021 0.000 1.108 23 S CA -0.976 57.254 58.200 0.051 0.000 0.944 23 S CB 0.266 63.491 63.200 0.041 0.000 1.127 23 S HN 0.497 nan 8.310 nan 0.000 0.511 24 N N 0.097 118.796 118.700 -0.002 0.000 2.641 24 N HA -0.155 4.585 4.740 0.001 0.000 0.267 24 N C -0.581 174.919 175.510 -0.017 0.000 1.087 24 N CA 0.891 53.933 53.050 -0.014 0.000 0.731 24 N CB -1.632 36.849 38.487 -0.011 0.000 0.886 24 N HN 0.770 nan 8.380 nan 0.000 0.547 25 I N -3.844 116.705 120.570 -0.035 0.000 2.934 25 I HA 0.460 4.630 4.170 0.001 0.000 0.306 25 I C -0.308 175.762 176.117 -0.078 0.000 1.110 25 I CA -1.195 60.082 61.300 -0.039 0.000 1.019 25 I CB 2.047 40.038 38.000 -0.015 0.000 1.227 25 I HN 0.038 nan 8.210 nan 0.000 0.434 26 Q N 1.583 121.350 119.800 -0.055 0.000 2.241 26 Q HA 0.382 4.723 4.340 0.001 0.000 0.254 26 Q C 0.110 176.057 176.000 -0.088 0.000 0.917 26 Q CA -0.146 55.614 55.803 -0.071 0.000 0.919 26 Q CB 1.616 30.330 28.738 -0.040 0.000 1.237 26 Q HN 0.940 nan 8.270 nan 0.000 0.434 27 T N -0.212 114.236 114.554 -0.177 0.000 2.985 27 T HA 0.278 4.628 4.350 0.001 0.000 0.254 27 T C 0.043 174.728 174.700 -0.027 0.000 1.021 27 T CA -0.160 61.794 62.100 -0.244 0.000 0.957 27 T CB 0.359 68.849 68.868 -0.630 0.000 1.047 27 T HN 0.388 nan 8.240 nan 0.000 0.511 28 K N 1.886 122.249 120.400 -0.063 0.000 2.185 28 K HA 0.387 4.707 4.320 0.001 0.000 0.269 28 K C -0.939 175.612 176.600 -0.081 0.000 0.987 28 K CA -0.531 55.717 56.287 -0.066 0.000 0.865 28 K CB 1.065 33.535 32.500 -0.050 0.000 1.090 28 K HN 0.038 nan 8.250 nan 0.000 0.450 29 D N 0.550 120.880 120.400 -0.117 0.000 2.705 29 D HA -0.158 4.483 4.640 0.001 0.000 0.240 29 D C -0.875 175.337 176.300 -0.148 0.000 1.137 29 D CA 0.978 54.901 54.000 -0.127 0.000 0.677 29 D CB -0.622 40.129 40.800 -0.081 0.000 1.049 29 D HN 0.308 nan 8.370 nan 0.000 0.427 30 V N -2.936 116.848 119.914 -0.217 0.000 3.141 30 V HA 0.916 5.036 4.120 0.001 0.000 0.312 30 V C 0.099 175.943 176.094 -0.418 0.000 1.157 30 V CA -0.297 61.862 62.300 -0.234 0.000 1.041 30 V CB 2.421 34.176 31.823 -0.113 0.000 1.071 30 V HN 0.246 nan 8.190 nan 0.000 0.441 31 S N 0.540 115.968 115.700 -0.453 0.000 2.482 31 S HA 0.874 5.344 4.470 0.001 0.000 0.303 31 S C -0.875 173.373 174.600 -0.587 0.000 1.091 31 S CA -0.607 57.156 58.200 -0.727 0.000 1.057 31 S CB 1.542 64.145 63.200 -0.996 0.000 1.031 31 S HN 1.242 nan 8.310 nan 0.000 0.485 32 V N 3.310 122.884 119.914 -0.568 0.000 2.540 32 V HA 0.566 4.686 4.120 0.001 0.000 0.302 32 V C -0.576 175.410 176.094 -0.179 0.000 1.035 32 V CA -0.569 61.491 62.300 -0.401 0.000 0.873 32 V CB 1.491 32.991 31.823 -0.537 0.000 0.992 32 V HN 0.987 nan 8.190 nan 0.000 0.428 33 Q N 2.951 122.650 119.800 -0.168 0.000 2.305 33 Q HA 0.458 4.798 4.340 0.001 0.000 0.271 33 Q C -1.789 174.129 176.000 -0.136 0.000 1.046 33 Q CA -0.401 55.371 55.803 -0.051 0.000 0.798 33 Q CB 2.948 31.706 28.738 0.034 0.000 1.286 33 Q HN 0.741 nan 8.270 nan 0.000 0.435 34 W N 2.473 123.755 121.300 -0.030 0.000 2.475 34 W HA 0.459 5.119 4.660 0.001 0.000 0.317 34 W C -0.201 176.327 176.519 0.014 0.000 1.046 34 W CA -0.345 56.998 57.345 -0.004 0.000 1.215 34 W CB 1.460 30.886 29.460 -0.055 0.000 1.335 34 W HN 0.292 nan 8.180 nan 0.000 0.471 35 K N 2.783 123.391 120.400 0.346 0.000 2.443 35 K HA 0.586 4.906 4.320 0.001 0.000 0.251 35 K C -1.107 175.619 176.600 0.209 0.000 0.972 35 K CA -1.357 55.058 56.287 0.213 0.000 0.833 35 K CB 2.890 35.472 32.500 0.135 0.000 1.317 35 K HN 0.223 nan 8.250 nan 0.000 0.441 36 K N 1.093 121.527 120.400 0.058 0.000 2.427 36 K HA 0.295 4.615 4.320 0.001 0.000 0.252 36 K C -0.868 175.693 176.600 -0.065 0.000 0.931 36 K CA -0.439 55.752 56.287 -0.159 0.000 0.793 36 K CB 1.968 34.233 32.500 -0.393 0.000 1.211 36 K HN 0.568 nan 8.250 nan 0.000 0.426 37 T N 3.407 117.934 114.554 -0.045 0.000 2.900 37 T HA 0.073 4.423 4.350 0.001 0.000 0.307 37 T C -0.654 174.044 174.700 -0.004 0.000 1.065 37 T CA -0.011 62.106 62.100 0.029 0.000 1.105 37 T CB 0.442 69.369 68.868 0.098 0.000 0.979 37 T HN 0.704 nan 8.240 nan 0.000 0.544 45 I N 3.540 124.151 120.570 0.068 0.000 2.312 45 I HA 0.079 4.249 4.170 0.001 0.000 0.291 45 I C 0.656 176.855 176.117 0.137 0.000 1.031 45 I CA -0.321 61.043 61.300 0.106 0.000 1.293 45 I CB 0.877 38.950 38.000 0.121 0.000 1.403 45 I HN 0.452 nan 8.210 nan 0.000 0.484 46 E N 6.991 127.285 120.200 0.157 0.000 2.289 46 E HA 0.258 4.609 4.350 0.001 0.000 0.278 46 E C -0.075 176.698 176.600 0.288 0.000 1.032 46 E CA -0.384 56.121 56.400 0.176 0.000 0.854 46 E CB 1.599 31.372 29.700 0.123 0.000 1.046 46 E HN 0.613 nan 8.360 nan 0.000 0.409 47 I N 2.866 123.583 120.570 0.246 0.000 2.947 47 I HA 0.171 4.342 4.170 0.001 0.000 0.263 47 I C 0.481 176.829 176.117 0.385 0.000 1.130 47 I CA 0.157 61.609 61.300 0.254 0.000 1.448 47 I CB 0.479 38.365 38.000 -0.189 0.000 1.222 47 I HN 0.518 nan 8.210 nan 0.000 0.453 48 L N 0.170 121.514 121.223 0.201 0.000 2.472 48 L HA 0.511 4.851 4.340 0.001 0.000 0.260 48 L C -1.840 175.021 176.870 -0.014 0.000 0.963 48 L CA -0.528 54.314 54.840 0.003 0.000 0.829 48 L CB 1.941 43.823 42.059 -0.295 0.000 1.348 48 L HN -0.013 nan 8.230 nan 0.000 0.408 49 N N 2.878 121.542 118.700 -0.060 0.000 2.249 49 N HA 0.403 5.144 4.740 0.001 0.000 0.296 49 N C -2.133 173.423 175.510 0.078 0.000 1.051 49 N CA -0.343 52.751 53.050 0.073 0.000 0.815 49 N CB 2.518 41.073 38.487 0.113 0.000 1.487 49 N HN 0.546 nan 8.380 nan 0.000 0.475 50 W N 4.148 125.390 121.300 -0.098 0.000 2.453 50 W HA 0.413 5.073 4.660 0.001 0.000 0.310 50 W C -1.555 174.870 176.519 -0.157 0.000 1.000 50 W CA -0.695 56.544 57.345 -0.177 0.000 1.367 50 W CB -0.241 29.006 29.460 -0.355 0.000 1.269 50 W HN 0.503 nan 8.180 nan 0.000 0.418 51 Y N 2.574 123.003 120.300 0.214 0.000 3.258 51 Y HA 0.180 4.730 4.550 0.001 0.000 0.311 51 Y C 2.165 178.139 175.900 0.123 0.000 1.587 51 Y CA -0.013 58.128 58.100 0.068 0.000 0.925 51 Y CB 0.177 38.649 38.460 0.021 0.000 1.323 51 Y HN 0.336 nan 8.280 nan 0.000 0.719 52 N N 0.055 118.899 118.700 0.240 0.000 2.443 52 N HA -0.152 4.589 4.740 0.001 0.000 0.184 52 N C -0.139 175.467 175.510 0.160 0.000 1.037 52 N CA 1.703 54.845 53.050 0.154 0.000 0.896 52 N CB -0.288 38.264 38.487 0.107 0.000 0.959 52 N HN 0.518 nan 8.380 nan 0.000 0.442 53 D N 0.080 120.580 120.400 0.166 0.000 2.424 53 D HA 0.280 4.920 4.640 0.001 0.000 0.220 53 D C 0.723 177.073 176.300 0.084 0.000 1.150 53 D CA 0.523 54.588 54.000 0.108 0.000 0.831 53 D CB 0.402 41.241 40.800 0.065 0.000 0.981 53 D HN 0.470 nan 8.370 nan 0.000 0.500 54 G N 2.158 111.050 108.800 0.153 0.000 2.756 54 G HA2 -0.173 3.788 3.960 0.001 0.000 0.678 54 G HA3 -0.173 3.788 3.960 0.001 0.000 0.678 54 G C -2.851 171.830 174.900 -0.366 0.000 1.349 54 G CA -1.177 43.860 45.100 -0.106 0.000 0.847 54 G HN -0.058 nan 8.290 nan 0.000 0.548 55 P HA 0.468 nan 4.420 nan 0.000 0.271 55 P C -0.092 176.885 177.300 -0.538 0.000 1.216 55 P CA 0.443 63.042 63.100 -0.836 0.000 0.776 55 P CB 1.478 32.410 31.700 -1.281 0.000 0.881 56 S N 1.472 116.906 115.700 -0.444 0.000 2.541 56 S HA 0.510 4.981 4.470 0.001 0.000 0.271 56 S C -1.158 173.272 174.600 -0.283 0.000 1.133 56 S CA -0.859 57.142 58.200 -0.332 0.000 0.876 56 S CB 0.604 63.724 63.200 -0.135 0.000 1.105 56 S HN 0.325 nan 8.310 nan 0.000 0.470 57 W N 1.473 122.765 121.300 -0.013 0.000 2.126 57 W HA 0.392 5.052 4.660 0.001 0.000 0.346 57 W C 1.337 177.871 176.519 0.025 0.000 1.279 57 W CA -0.528 56.858 57.345 0.068 0.000 1.259 57 W CB 0.765 30.307 29.460 0.137 0.000 1.133 57 W HN 0.783 nan 8.180 nan 0.000 0.592 58 S N 0.619 116.525 115.700 0.344 0.000 2.503 58 S HA 0.048 4.518 4.470 0.001 0.000 0.217 58 S C 0.106 174.613 174.600 -0.155 0.000 0.999 58 S CA 0.020 58.279 58.200 0.097 0.000 0.914 58 S CB -0.151 63.145 63.200 0.159 0.000 0.782 58 S HN 0.382 nan 8.310 nan 0.000 0.520 59 N N 0.512 118.914 118.700 -0.496 0.000 2.238 59 N HA 0.302 5.042 4.740 0.001 0.000 0.302 59 N C 0.555 175.836 175.510 -0.382 0.000 1.072 59 N CA -0.169 52.467 53.050 -0.689 0.000 0.792 59 N CB 2.339 39.913 38.487 -1.522 0.000 1.425 59 N HN -0.170 nan 8.380 nan 0.000 0.478 60 V N 1.380 121.174 119.914 -0.201 0.000 2.490 60 V HA -0.212 3.909 4.120 0.001 0.000 0.250 60 V C 2.285 178.316 176.094 -0.106 0.000 1.061 60 V CA 2.083 64.336 62.300 -0.078 0.000 1.064 60 V CB -0.578 31.219 31.823 -0.043 0.000 0.670 60 V HN 0.801 nan 8.190 nan 0.000 0.461 61 S N -0.338 115.268 115.700 -0.156 0.000 2.442 61 S HA -0.157 4.313 4.470 0.001 0.000 0.236 61 S C 1.895 176.474 174.600 -0.034 0.000 1.007 61 S CA 1.270 59.417 58.200 -0.088 0.000 0.965 61 S CB -0.900 62.267 63.200 -0.055 0.000 0.773 61 S HN 0.616 nan 8.310 nan 0.000 0.504 62 F N 2.745 122.526 119.950 -0.282 0.000 2.333 62 F HA -0.102 4.426 4.527 0.001 0.000 0.300 62 F C 2.841 178.036 175.800 -1.008 0.000 1.083 62 F CA 0.583 58.282 58.000 -0.501 0.000 1.395 62 F CB -0.300 38.477 39.000 -0.372 0.000 1.056 62 F HN 0.427 nan 8.300 nan 0.000 0.529 63 S N -1.101 114.165 115.700 -0.723 0.000 2.481 63 S HA -0.139 4.331 4.470 0.001 0.000 0.231 63 S C 1.216 175.685 174.600 -0.219 0.000 0.996 63 S CA 0.936 58.852 58.200 -0.474 0.000 0.942 63 S CB -0.271 62.919 63.200 -0.016 0.000 0.768 63 S HN 0.304 nan 8.310 nan 0.000 0.520 64 D N 1.334 121.608 120.400 -0.211 0.000 2.271 64 D HA 0.228 4.868 4.640 0.001 0.000 0.206 64 D C 1.754 177.916 176.300 -0.231 0.000 0.967 64 D CA 0.626 54.531 54.000 -0.158 0.000 0.867 64 D CB -0.008 40.723 40.800 -0.115 0.000 0.960 64 D HN 0.454 nan 8.370 nan 0.000 0.509 65 I N -0.724 119.622 120.570 -0.373 0.000 2.429 65 I HA -0.098 4.072 4.170 0.001 0.000 0.247 65 I C 0.192 175.885 176.117 -0.706 0.000 1.099 65 I CA 0.595 61.524 61.300 -0.617 0.000 1.422 65 I CB 0.185 37.628 38.000 -0.928 0.000 1.112 65 I HN -0.165 nan 8.210 nan 0.000 0.430 66 Y N 0.236 120.288 120.300 -0.412 0.000 2.509 66 Y HA 0.678 5.228 4.550 0.001 0.000 0.341 66 Y C 0.544 176.397 175.900 -0.078 0.000 1.038 66 Y CA -1.167 56.734 58.100 -0.331 0.000 1.089 66 Y CB 1.253 39.429 38.460 -0.474 0.000 1.241 66 Y HN -0.155 nan 8.280 nan 0.000 0.468 67 G N 0.653 109.618 108.800 0.275 0.000 2.511 67 G HA2 0.605 4.566 3.960 0.001 0.000 0.318 67 G HA3 0.605 4.566 3.960 0.001 0.000 0.318 67 G C -2.324 172.856 174.900 0.466 0.000 1.210 67 G CA -0.595 44.727 45.100 0.369 0.000 0.969 67 G HN 0.407 nan 8.290 nan 0.000 0.484 68 F N 1.007 121.103 119.950 0.244 0.000 2.573 68 F HA 0.406 4.933 4.527 0.001 0.000 0.316 68 F C -1.198 174.727 175.800 0.209 0.000 1.148 68 F CA -1.397 56.688 58.000 0.142 0.000 0.940 68 F CB 2.299 41.288 39.000 -0.018 0.000 1.214 68 F HN 0.377 nan 8.300 nan 0.000 0.448 69 D N 5.135 125.300 120.400 -0.392 0.000 2.280 69 D HA 0.103 4.743 4.640 0.001 0.000 0.243 69 D C 0.493 176.484 176.300 -0.514 0.000 1.129 69 D CA 0.136 53.962 54.000 -0.290 0.000 0.848 69 D CB 0.844 41.572 40.800 -0.120 0.000 1.107 69 D HN 0.730 nan 8.370 nan 0.000 0.471 70 Y N 1.965 122.030 120.300 -0.392 0.000 2.263 70 Y HA -0.053 4.498 4.550 0.001 0.000 0.292 70 Y C 2.389 178.430 175.900 0.235 0.000 1.130 70 Y CA 0.638 58.700 58.100 -0.064 0.000 1.179 70 Y CB 0.374 38.860 38.460 0.043 0.000 0.998 70 Y HN 0.561 nan 8.280 nan 0.000 0.532 71 G N 0.145 109.071 108.800 0.209 0.000 2.402 71 G HA2 -0.247 3.713 3.960 0.001 0.000 0.216 71 G HA3 -0.247 3.713 3.960 0.001 0.000 0.216 71 G C 0.777 175.606 174.900 -0.119 0.000 1.162 71 G CA 1.484 46.630 45.100 0.076 0.000 0.777 71 G HN 0.519 nan 8.290 nan 0.000 0.539 72 D N -2.394 117.937 120.400 -0.115 0.000 2.503 72 D HA 0.123 4.763 4.640 0.001 0.000 0.218 72 D C 0.715 176.979 176.300 -0.060 0.000 1.183 72 D CA -0.855 53.018 54.000 -0.211 0.000 0.827 72 D CB -0.080 40.668 40.800 -0.087 0.000 1.034 72 D HN 0.155 nan 8.370 nan 0.000 0.510 73 F N -0.216 119.735 119.950 0.001 0.000 2.794 73 F HA -0.211 4.316 4.527 0.001 0.000 0.335 73 F C 0.899 176.921 175.800 0.369 0.000 0.653 73 F CA -0.385 57.720 58.000 0.175 0.000 1.266 73 F CB -2.268 36.943 39.000 0.350 0.000 1.666 73 F HN 0.253 nan 8.300 nan 0.000 0.314 74 A N 0.960 123.953 122.820 0.288 0.000 2.548 74 A HA 0.369 4.690 4.320 0.001 0.000 0.247 74 A C 0.083 177.699 177.584 0.054 0.000 1.067 74 A CA 0.046 52.195 52.037 0.186 0.000 0.757 74 A CB 0.106 19.137 19.000 0.051 0.000 0.996 74 A HN 0.373 nan 8.150 nan 0.000 0.504 75 L N 3.699 124.738 121.223 -0.307 0.000 2.292 75 L HA 0.572 4.913 4.340 0.001 0.000 0.284 75 L C 0.494 177.104 176.870 -0.433 0.000 1.065 75 L CA 0.582 55.028 54.840 -0.656 0.000 0.806 75 L CB 1.401 42.364 42.059 -1.826 0.000 1.175 75 L HN 0.753 nan 8.230 nan 0.000 0.431 76 S N 5.038 120.624 115.700 -0.189 0.000 2.513 76 S HA 0.691 5.161 4.470 0.001 0.000 0.299 76 S C -0.465 174.091 174.600 -0.073 0.000 1.087 76 S CA -0.787 57.331 58.200 -0.136 0.000 1.012 76 S CB 1.119 64.282 63.200 -0.061 0.000 1.044 76 S HN 0.494 nan 8.310 nan 0.000 0.485 77 I N 3.499 123.996 120.570 -0.121 0.000 2.325 77 I HA 0.308 4.478 4.170 0.001 0.000 0.291 77 I C 1.186 177.226 176.117 -0.128 0.000 1.019 77 I CA -0.543 60.676 61.300 -0.135 0.000 1.302 77 I CB 1.293 39.199 38.000 -0.158 0.000 1.401 77 I HN 0.814 nan 8.210 nan 0.000 0.485 78 K N 2.440 122.750 120.400 -0.149 0.000 2.057 78 K HA -0.039 4.282 4.320 0.001 0.000 0.206 78 K C 0.627 177.167 176.600 -0.099 0.000 1.050 78 K CA 0.991 57.214 56.287 -0.107 0.000 0.935 78 K CB 0.051 32.485 32.500 -0.109 0.000 0.715 78 K HN 0.498 nan 8.250 nan 0.000 0.439 79 S N -0.118 115.508 115.700 -0.122 0.000 2.775 79 S HA 0.523 4.993 4.470 0.001 0.000 0.277 79 S C -1.086 173.456 174.600 -0.098 0.000 1.156 79 S CA -0.924 57.220 58.200 -0.093 0.000 1.081 79 S CB 0.971 64.123 63.200 -0.080 0.000 1.054 79 S HN 0.273 nan 8.310 nan 0.000 0.482 80 A N 4.598 127.372 122.820 -0.076 0.000 2.511 80 A HA 0.568 4.889 4.320 0.001 0.000 0.242 80 A C 0.256 177.813 177.584 -0.047 0.000 1.069 80 A CA -0.039 51.960 52.037 -0.063 0.000 0.763 80 A CB 0.089 19.063 19.000 -0.043 0.000 1.001 80 A HN 0.880 nan 8.150 nan 0.000 0.498 81 K N 1.405 121.782 120.400 -0.038 0.000 2.480 81 K HA 0.581 4.902 4.320 0.001 0.000 0.258 81 K C -0.344 176.257 176.600 0.001 0.000 0.990 81 K CA -0.957 55.317 56.287 -0.021 0.000 0.857 81 K CB 0.767 33.248 32.500 -0.032 0.000 1.384 81 K HN 0.180 nan 8.250 nan 0.000 0.446 82 L N 1.545 122.772 121.223 0.006 0.000 2.089 82 L HA -0.250 4.091 4.340 0.001 0.000 0.213 82 L C 2.615 179.502 176.870 0.028 0.000 1.079 82 L CA 2.017 56.868 54.840 0.018 0.000 0.758 82 L CB -0.891 41.176 42.059 0.014 0.000 0.891 82 L HN 0.894 nan 8.230 nan 0.000 0.433 83 Q N -1.950 117.863 119.800 0.022 0.000 2.488 83 Q HA -0.157 4.184 4.340 0.001 0.000 0.211 83 Q C 0.857 176.887 176.000 0.051 0.000 0.967 83 Q CA 1.158 56.979 55.803 0.030 0.000 0.926 83 Q CB -0.308 28.442 28.738 0.020 0.000 0.992 83 Q HN 0.455 nan 8.270 nan 0.000 0.506 84 D N 1.538 121.977 120.400 0.064 0.000 2.277 84 D HA 0.020 4.660 4.640 0.001 0.000 0.208 84 D C 0.157 176.579 176.300 0.203 0.000 0.962 84 D CA 0.327 54.408 54.000 0.135 0.000 0.865 84 D CB 0.087 40.941 40.800 0.090 0.000 0.939 84 D HN 0.123 nan 8.370 nan 0.000 0.510 85 S N -0.035 115.746 115.700 0.134 0.000 2.561 85 S HA 0.387 4.858 4.470 0.001 0.000 0.294 85 S C 0.803 175.474 174.600 0.119 0.000 1.294 85 S CA 0.604 58.888 58.200 0.140 0.000 1.055 85 S CB 0.894 64.148 63.200 0.090 0.000 0.819 85 S HN 0.486 nan 8.310 nan 0.000 0.503 86 G N 1.194 110.077 108.800 0.139 0.000 2.357 86 G HA2 0.185 4.146 3.960 0.001 0.000 0.289 86 G HA3 0.185 4.146 3.960 0.001 0.000 0.289 86 G C -1.607 173.352 174.900 0.098 0.000 1.302 86 G CA -1.005 44.130 45.100 0.057 0.000 0.936 86 G HN 0.829 nan 8.290 nan 0.000 0.513 87 H N -0.422 118.598 119.070 -0.084 0.000 2.488 87 H HA 0.745 5.302 4.556 0.001 0.000 0.322 87 H C -1.030 174.253 175.328 -0.074 0.000 1.078 87 H CA -0.422 55.643 56.048 0.028 0.000 1.260 87 H CB 0.640 30.426 29.762 0.041 0.000 1.425 87 H HN 0.480 nan 8.280 nan 0.000 0.471 88 Y N 4.008 124.196 120.300 -0.188 0.000 2.446 88 Y HA 0.393 4.943 4.550 0.001 0.000 0.338 88 Y C -0.879 175.018 175.900 -0.006 0.000 1.055 88 Y CA -1.146 56.970 58.100 0.027 0.000 1.101 88 Y CB 1.695 40.285 38.460 0.217 0.000 1.221 88 Y HN 0.550 nan 8.280 nan 0.000 0.460 89 L N 3.999 125.389 121.223 0.277 0.000 2.409 89 L HA 0.552 4.893 4.340 0.001 0.000 0.272 89 L C -1.938 174.881 176.870 -0.084 0.000 0.980 89 L CA -0.748 54.162 54.840 0.117 0.000 0.826 89 L CB 1.623 43.730 42.059 0.080 0.000 1.268 89 L HN 0.691 nan 8.230 nan 0.000 0.407 90 L N 4.686 125.683 121.223 -0.377 0.000 2.265 90 L HA 0.507 4.847 4.340 0.001 0.000 0.289 90 L C -0.526 176.137 176.870 -0.346 0.000 1.033 90 L CA -0.332 54.026 54.840 -0.804 0.000 0.814 90 L CB 1.216 42.646 42.059 -1.049 0.000 1.203 90 L HN 0.759 nan 8.230 nan 0.000 0.423 91 E N 5.572 125.608 120.200 -0.274 0.000 2.156 91 E HA 0.404 4.754 4.350 0.001 0.000 0.279 91 E C -0.959 175.542 176.600 -0.165 0.000 0.965 91 E CA -0.403 55.905 56.400 -0.153 0.000 0.789 91 E CB 2.141 31.790 29.700 -0.084 0.000 1.098 91 E HN 0.497 nan 8.360 nan 0.000 0.397 92 I N 2.789 123.292 120.570 -0.110 0.000 2.354 92 I HA 0.155 4.326 4.170 0.001 0.000 0.286 92 I C 0.105 176.171 176.117 -0.086 0.000 1.007 92 I CA -0.444 60.798 61.300 -0.096 0.000 1.167 92 I CB 1.762 39.767 38.000 0.008 0.000 1.320 92 I HN 0.360 nan 8.210 nan 0.000 0.458 93 T N 4.474 118.954 114.554 -0.123 0.000 2.824 93 T HA 0.455 4.805 4.350 0.001 0.000 0.280 93 T C -0.218 174.415 174.700 -0.111 0.000 0.995 93 T CA -0.744 61.298 62.100 -0.096 0.000 1.009 93 T CB 1.002 69.828 68.868 -0.069 0.000 0.955 93 T HN 0.650 nan 8.240 nan 0.000 0.452 94 N N 2.117 120.772 118.700 -0.076 0.000 2.643 94 N HA 0.239 4.979 4.740 0.001 0.000 0.305 94 N C 1.412 176.883 175.510 -0.064 0.000 1.283 94 N CA 0.052 53.058 53.050 -0.074 0.000 0.946 94 N CB -0.124 38.332 38.487 -0.053 0.000 1.149 94 N HN 0.662 nan 8.380 nan 0.000 0.600 95 T N -4.806 109.714 114.554 -0.057 0.000 2.915 95 T HA 0.039 4.389 4.350 0.001 0.000 0.269 95 T C 1.741 176.422 174.700 -0.031 0.000 1.071 95 T CA 1.024 63.097 62.100 -0.045 0.000 1.132 95 T CB -1.148 67.695 68.868 -0.041 0.000 0.878 95 T HN 0.652 nan 8.240 nan 0.000 0.479 96 G N 0.540 109.322 108.800 -0.029 0.000 2.776 96 G HA2 0.354 4.315 3.960 0.001 0.000 0.209 96 G HA3 0.354 4.315 3.960 0.001 0.000 0.209 96 G C 1.339 176.227 174.900 -0.020 0.000 1.145 96 G CA 0.083 45.170 45.100 -0.022 0.000 0.791 96 G HN 1.202 nan 8.290 nan 0.000 0.530 97 G N -0.327 108.459 108.800 -0.024 0.000 2.184 97 G HA2 -0.298 3.662 3.960 0.001 0.000 0.264 97 G HA3 -0.298 3.662 3.960 0.001 0.000 0.264 97 G C 0.445 175.334 174.900 -0.019 0.000 0.975 97 G CA 0.476 45.565 45.100 -0.019 0.000 0.642 97 G HN 0.591 nan 8.290 nan 0.000 0.536 98 K N 0.916 121.303 120.400 -0.022 0.000 2.378 98 K HA 0.454 4.774 4.320 0.001 0.000 0.288 98 K C 0.814 177.398 176.600 -0.027 0.000 1.057 98 K CA 0.114 56.389 56.287 -0.021 0.000 0.971 98 K CB 1.667 34.154 32.500 -0.021 0.000 0.975 98 K HN 0.614 nan 8.250 nan 0.000 0.475 99 V N 1.528 121.429 119.914 -0.022 0.000 2.546 99 V HA 0.344 4.464 4.120 0.001 0.000 0.284 99 V C -0.288 175.790 176.094 -0.026 0.000 1.050 99 V CA -0.885 61.399 62.300 -0.027 0.000 0.981 99 V CB 1.162 32.974 31.823 -0.019 0.000 0.990 99 V HN 0.924 nan 8.190 nan 0.000 0.474 100 c N 6.377 124.958 118.600 -0.033 0.000 2.345 100 c HA 0.569 5.140 4.570 0.001 0.000 0.323 100 c C -0.231 173.835 174.090 -0.039 0.000 1.276 100 c CA -0.453 55.858 56.329 -0.030 0.000 1.543 100 c CB -0.312 42.184 42.510 -0.024 0.000 2.211 100 c HN 1.051 nan 8.230 nan 0.000 0.493 101 N N 4.697 123.376 118.700 -0.035 0.000 2.446 101 N HA 0.326 5.067 4.740 0.001 0.000 0.265 101 N C -1.085 174.391 175.510 -0.057 0.000 0.975 101 N CA -0.511 52.515 53.050 -0.040 0.000 0.928 101 N CB 1.086 39.565 38.487 -0.014 0.000 1.160 101 N HN 0.534 nan 8.380 nan 0.000 0.495 102 K N 2.456 122.809 120.400 -0.079 0.000 2.316 102 K HA 0.312 4.632 4.320 0.001 0.000 0.267 102 K C -0.586 175.908 176.600 -0.177 0.000 1.025 102 K CA -0.453 55.751 56.287 -0.138 0.000 0.896 102 K CB 0.867 33.340 32.500 -0.046 0.000 1.124 102 K HN 0.507 nan 8.250 nan 0.000 0.451 103 N N 2.723 121.259 118.700 -0.273 0.000 2.473 103 N HA 0.433 5.173 4.740 0.001 0.000 0.291 103 N C -0.767 174.472 175.510 -0.452 0.000 1.083 103 N CA -0.226 52.721 53.050 -0.172 0.000 0.951 103 N CB 0.964 39.511 38.487 0.100 0.000 1.164 103 N HN 0.232 nan 8.380 nan 0.000 0.480 104 F N 0.551 120.517 119.950 0.026 0.000 2.562 104 F HA 0.187 4.715 4.527 0.001 0.000 0.319 104 F C 0.188 176.076 175.800 0.148 0.000 1.154 104 F CA -0.944 57.128 58.000 0.121 0.000 0.931 104 F CB 1.878 40.988 39.000 0.183 0.000 1.198 104 F HN 0.224 nan 8.300 nan 0.000 0.444 105 Q N 3.522 123.519 119.800 0.329 0.000 2.368 105 Q HA 0.551 4.892 4.340 0.001 0.000 0.256 105 Q C -1.647 174.518 176.000 0.274 0.000 0.980 105 Q CA -0.577 55.418 55.803 0.320 0.000 0.887 105 Q CB 1.468 30.359 28.738 0.256 0.000 1.221 105 Q HN 0.680 nan 8.270 nan 0.000 0.458 106 L N 4.920 126.324 121.223 0.301 0.000 2.296 106 L HA 0.588 4.928 4.340 0.001 0.000 0.286 106 L C -1.761 175.216 176.870 0.178 0.000 1.023 106 L CA -0.729 54.251 54.840 0.234 0.000 0.812 106 L CB 1.294 43.512 42.059 0.266 0.000 1.223 106 L HN 0.709 nan 8.230 nan 0.000 0.421 107 L N 6.492 127.790 121.223 0.125 0.000 2.298 107 L HA 0.560 4.900 4.340 0.001 0.000 0.284 107 L C -0.984 175.928 176.870 0.070 0.000 1.013 107 L CA -0.220 54.676 54.840 0.093 0.000 0.824 107 L CB 1.120 43.225 42.059 0.076 0.000 1.221 107 L HN 0.437 nan 8.230 nan 0.000 0.418 108 I N 6.177 126.785 120.570 0.064 0.000 2.315 108 I HA 0.221 4.391 4.170 0.001 0.000 0.291 108 I C -0.329 175.808 176.117 0.032 0.000 1.006 108 I CA -0.584 60.741 61.300 0.042 0.000 1.265 108 I CB 1.196 39.218 38.000 0.037 0.000 1.387 108 I HN 0.407 nan 8.210 nan 0.000 0.475 109 L N 6.266 127.503 121.223 0.024 0.000 2.276 109 L HA 0.305 4.645 4.340 0.001 0.000 0.286 109 L C 0.758 177.635 176.870 0.012 0.000 1.061 109 L CA -0.034 54.817 54.840 0.020 0.000 0.807 109 L CB 0.152 42.223 42.059 0.019 0.000 1.177 109 L HN 0.459 nan 8.230 nan 0.000 0.429 110 D N 0.000 120.407 120.400 0.012 0.000 6.856 110 D HA 0.000 4.640 4.640 0.001 0.000 0.175 110 D CA 0.000 54.004 54.000 0.007 0.000 0.868 110 D CB 0.000 40.804 40.800 0.008 0.000 0.688 110 D HN 0.000 nan 8.370 nan 0.000 0.683