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 1mn8_1_C DATA FIRST_RESID 5 DATA SEQUENCE VTTPLSLTLG HWKDVERIAH NQSVDVKKRR WVTFCSAEWP TFNVGWPRDG DATA SEQUENCE TFNRDLITQV KIKVFSPGPH GHPDQVPYIV TWEALAFDPP PWVK 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 5 V HA 0.000 nan 4.120 nan 0.000 0.244 5 V C 0.000 176.120 176.094 0.044 0.000 1.182 5 V CA 0.000 62.318 62.300 0.030 0.000 1.235 5 V CB 0.000 31.836 31.823 0.021 0.000 1.184 6 T N 3.606 118.195 114.554 0.059 0.000 2.869 6 T HA 0.777 5.126 4.350 -0.001 0.000 0.295 6 T C 0.161 174.921 174.700 0.100 0.000 0.987 6 T CA 0.554 62.705 62.100 0.085 0.000 1.109 6 T CB 1.283 70.212 68.868 0.103 0.000 0.932 6 T HN 1.504 nan 8.240 nan 0.000 0.518 7 T N 1.599 116.224 114.554 0.119 0.000 2.926 7 T HA 0.567 4.916 4.350 -0.001 0.000 0.289 7 T C -2.198 172.615 174.700 0.188 0.000 1.054 7 T CA -2.062 60.106 62.100 0.114 0.000 1.015 7 T CB 1.464 70.382 68.868 0.082 0.000 1.167 7 T HN 0.244 nan 8.240 nan 0.000 0.526 8 P HA -0.049 nan 4.420 nan 0.000 0.215 8 P C 1.807 179.358 177.300 0.418 0.000 1.153 8 P CA 0.510 63.716 63.100 0.175 0.000 0.853 8 P CB 0.045 31.575 31.700 -0.283 0.000 0.788 9 L N -0.112 121.358 121.223 0.412 0.000 1.970 9 L HA -0.202 4.137 4.340 -0.001 0.000 0.212 9 L C 2.365 179.471 176.870 0.395 0.000 1.071 9 L CA 2.721 57.872 54.840 0.518 0.000 0.751 9 L CB -0.952 41.334 42.059 0.379 0.000 0.889 9 L HN 0.130 nan 8.230 nan 0.000 0.432 10 S N -0.458 115.398 115.700 0.260 0.000 2.399 10 S HA -0.181 4.288 4.470 -0.001 0.000 0.231 10 S C 1.928 176.642 174.600 0.191 0.000 1.022 10 S CA 0.837 59.145 58.200 0.181 0.000 0.983 10 S CB -0.513 62.760 63.200 0.121 0.000 0.803 10 S HN 0.299 nan 8.310 nan 0.000 0.480 11 L N 2.767 124.162 121.223 0.286 0.000 2.017 11 L HA -0.053 4.287 4.340 -0.001 0.000 0.208 11 L C 3.180 180.193 176.870 0.238 0.000 1.073 11 L CA 2.320 57.361 54.840 0.334 0.000 0.745 11 L CB -1.949 40.432 42.059 0.537 0.000 0.894 11 L HN 0.720 nan 8.230 nan 0.000 0.432 12 T N -3.730 111.060 114.554 0.393 0.000 2.788 12 T HA -0.161 4.188 4.350 -0.001 0.000 0.268 12 T C 1.930 176.736 174.700 0.177 0.000 1.044 12 T CA 0.793 63.075 62.100 0.302 0.000 1.139 12 T CB -0.450 68.734 68.868 0.526 0.000 0.867 12 T HN 0.038 nan 8.240 nan 0.000 0.454 13 L N 1.974 123.308 121.223 0.185 0.000 2.093 13 L HA 0.276 4.615 4.340 -0.001 0.000 0.208 13 L C 2.847 179.690 176.870 -0.046 0.000 1.085 13 L CA 1.567 56.436 54.840 0.048 0.000 0.755 13 L CB -1.485 40.580 42.059 0.010 0.000 0.904 13 L HN 0.538 nan 8.230 nan 0.000 0.435 14 G N -2.385 106.340 108.800 -0.125 0.000 2.650 14 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.214 14 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.214 14 G C 0.851 175.340 174.900 -0.685 0.000 1.136 14 G CA 0.104 45.002 45.100 -0.337 0.000 0.789 14 G HN 0.503 nan 8.290 nan 0.000 0.536 15 H N -1.508 117.290 119.070 -0.453 0.000 2.587 15 H HA 0.102 4.657 4.556 -0.001 0.000 0.245 15 H C 0.511 175.630 175.328 -0.347 0.000 1.238 15 H CA -1.006 54.665 56.048 -0.628 0.000 0.963 15 H CB -0.193 28.557 29.762 -1.686 0.000 1.904 15 H HN 0.450 nan 8.280 nan 0.000 0.584 16 W N 2.148 123.270 121.300 -0.297 0.000 2.358 16 W HA -0.169 4.490 4.660 -0.001 0.000 0.303 16 W C 1.039 177.435 176.519 -0.206 0.000 1.208 16 W CA 0.936 58.118 57.345 -0.272 0.000 1.274 16 W CB 0.366 29.678 29.460 -0.246 0.000 1.138 16 W HN 0.097 nan 8.180 nan 0.000 0.515 17 K N 0.525 120.828 120.400 -0.162 0.000 2.147 17 K HA -0.161 4.159 4.320 -0.001 0.000 0.205 17 K C 1.292 177.752 176.600 -0.234 0.000 1.049 17 K CA 1.550 57.713 56.287 -0.207 0.000 0.936 17 K CB -1.002 31.456 32.500 -0.071 0.000 0.722 17 K HN 0.176 nan 8.250 nan 0.000 0.446 18 D N 0.610 120.929 120.400 -0.136 0.000 2.097 18 D HA -0.108 4.531 4.640 -0.001 0.000 0.195 18 D C 2.066 178.271 176.300 -0.158 0.000 0.989 18 D CA 0.810 54.792 54.000 -0.030 0.000 0.827 18 D CB -0.264 40.688 40.800 0.253 0.000 0.966 18 D HN -0.116 nan 8.370 nan 0.000 0.456 19 V N 1.278 121.004 119.914 -0.313 0.000 2.287 19 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 19 V C 2.289 177.938 176.094 -0.741 0.000 1.053 19 V CA 1.762 63.725 62.300 -0.562 0.000 1.027 19 V CB -0.514 30.732 31.823 -0.961 0.000 0.646 19 V HN 0.224 nan 8.190 nan 0.000 0.447 20 E N -0.223 119.407 120.200 -0.950 0.000 2.085 20 E HA -0.235 4.114 4.350 -0.001 0.000 0.194 20 E C 2.490 178.632 176.600 -0.764 0.000 0.994 20 E CA 1.278 57.138 56.400 -0.899 0.000 0.801 20 E CB -0.199 29.040 29.700 -0.767 0.000 0.743 20 E HN 0.535 nan 8.360 nan 0.000 0.453 21 R N 0.296 120.534 120.500 -0.437 0.000 2.096 21 R HA -0.088 4.251 4.340 -0.001 0.000 0.235 21 R C 2.386 178.586 176.300 -0.168 0.000 1.127 21 R CA 0.997 56.962 56.100 -0.225 0.000 0.968 21 R CB -0.233 30.003 30.300 -0.107 0.000 0.861 21 R HN 0.201 nan 8.270 nan 0.000 0.440 22 I N 0.440 120.897 120.570 -0.188 0.000 2.252 22 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 22 I C 2.581 178.639 176.117 -0.098 0.000 1.102 22 I CA 1.173 62.404 61.300 -0.115 0.000 1.385 22 I CB -0.361 37.577 38.000 -0.103 0.000 1.064 22 I HN 0.191 nan 8.210 nan 0.000 0.414 23 A N 0.338 123.044 122.820 -0.190 0.000 1.877 23 A HA -0.255 4.064 4.320 -0.001 0.000 0.216 23 A C 2.171 179.752 177.584 -0.005 0.000 1.186 23 A CA 1.731 53.697 52.037 -0.118 0.000 0.620 23 A CB -0.914 17.949 19.000 -0.228 0.000 0.822 23 A HN 0.394 nan 8.150 nan 0.000 0.443 24 H N -0.486 118.544 119.070 -0.067 0.000 2.387 24 H HA -0.129 4.426 4.556 -0.001 0.000 0.299 24 H C 1.974 177.286 175.328 -0.026 0.000 1.099 24 H CA 1.612 57.635 56.048 -0.042 0.000 1.315 24 H CB -0.611 29.121 29.762 -0.050 0.000 1.380 24 H HN 0.644 nan 8.280 nan 0.000 0.513 25 N N 0.518 119.270 118.700 0.086 0.000 2.289 25 N HA -0.122 4.617 4.740 -0.001 0.000 0.184 25 N C 1.145 176.676 175.510 0.035 0.000 1.016 25 N CA 0.594 53.669 53.050 0.042 0.000 0.872 25 N CB 0.164 38.659 38.487 0.013 0.000 0.973 25 N HN 0.182 nan 8.380 nan 0.000 0.433 26 Q N -0.133 119.692 119.800 0.042 0.000 2.322 26 Q HA 0.175 4.514 4.340 -0.001 0.000 0.203 26 Q C -0.099 175.938 176.000 0.062 0.000 0.923 26 Q CA 0.109 55.941 55.803 0.048 0.000 0.949 26 Q CB 0.162 28.936 28.738 0.060 0.000 1.039 26 Q HN 0.228 nan 8.270 nan 0.000 0.496 27 S N -0.945 114.794 115.700 0.065 0.000 3.635 27 S HA -0.118 4.352 4.470 -0.001 0.000 0.328 27 S C 0.055 174.701 174.600 0.077 0.000 1.135 27 S CA 0.608 58.844 58.200 0.061 0.000 0.942 27 S CB -1.496 61.730 63.200 0.044 0.000 0.930 27 S HN 0.241 nan 8.310 nan 0.000 0.512 28 V N 0.199 120.175 119.914 0.102 0.000 3.141 28 V HA 0.785 4.904 4.120 -0.001 0.000 0.312 28 V C -0.614 175.569 176.094 0.148 0.000 1.157 28 V CA -0.840 61.522 62.300 0.103 0.000 1.041 28 V CB 2.484 34.364 31.823 0.096 0.000 1.071 28 V HN 0.350 nan 8.190 nan 0.000 0.441 29 D N 0.185 120.652 120.400 0.112 0.000 2.879 29 D HA 0.659 5.298 4.640 -0.001 0.000 0.236 29 D C -1.192 175.115 176.300 0.012 0.000 1.171 29 D CA -0.255 53.827 54.000 0.138 0.000 0.868 29 D CB 2.178 43.096 40.800 0.197 0.000 1.598 29 D HN 0.531 nan 8.370 nan 0.000 0.497 30 V N 0.003 119.907 119.914 -0.017 0.000 2.680 30 V HA 0.691 4.810 4.120 -0.001 0.000 0.309 30 V C -0.695 175.622 176.094 0.371 0.000 1.052 30 V CA -0.911 61.392 62.300 0.006 0.000 0.908 30 V CB 1.746 33.552 31.823 -0.028 0.000 1.001 30 V HN 0.426 nan 8.190 nan 0.000 0.431 31 K N 2.348 123.091 120.400 0.571 0.000 2.182 31 K HA 0.492 4.811 4.320 -0.001 0.000 0.262 31 K C 0.355 177.170 176.600 0.358 0.000 0.957 31 K CA -0.805 55.757 56.287 0.459 0.000 0.842 31 K CB 2.604 35.279 32.500 0.292 0.000 1.099 31 K HN 0.647 nan 8.250 nan 0.000 0.438 32 K N 1.955 122.281 120.400 -0.123 0.000 2.020 32 K HA -0.249 4.070 4.320 -0.001 0.000 0.212 32 K C 1.980 178.463 176.600 -0.195 0.000 1.050 32 K CA 1.955 57.891 56.287 -0.585 0.000 0.929 32 K CB 0.006 32.007 32.500 -0.832 0.000 0.714 32 K HN 0.548 nan 8.250 nan 0.000 0.443 33 R N 0.505 120.915 120.500 -0.149 0.000 2.120 33 R HA -0.122 4.218 4.340 -0.001 0.000 0.234 33 R C 2.060 178.234 176.300 -0.210 0.000 1.123 33 R CA 1.375 57.384 56.100 -0.151 0.000 0.975 33 R CB -0.372 29.846 30.300 -0.136 0.000 0.866 33 R HN 0.098 nan 8.270 nan 0.000 0.446 34 R N 0.097 120.471 120.500 -0.209 0.000 2.090 34 R HA -0.064 4.275 4.340 -0.001 0.000 0.228 34 R C 2.070 177.975 176.300 -0.657 0.000 1.110 34 R CA 1.438 57.174 56.100 -0.607 0.000 0.973 34 R CB -0.476 29.480 30.300 -0.572 0.000 0.869 34 R HN 0.379 nan 8.270 nan 0.000 0.440 35 W N 1.177 122.362 121.300 -0.191 0.000 2.317 35 W HA -0.256 4.403 4.660 -0.001 0.000 0.318 35 W C 1.516 178.000 176.519 -0.057 0.000 1.227 35 W CA 1.761 59.186 57.345 0.133 0.000 1.269 35 W CB -0.304 29.412 29.460 0.426 0.000 1.155 35 W HN -0.078 nan 8.180 nan 0.000 0.484 36 V N 0.961 120.916 119.914 0.069 0.000 2.358 36 V HA -0.313 3.806 4.120 -0.001 0.000 0.246 36 V C 2.360 178.315 176.094 -0.230 0.000 1.047 36 V CA 2.459 64.738 62.300 -0.035 0.000 1.035 36 V CB -1.412 30.391 31.823 -0.034 0.000 0.658 36 V HN 0.145 nan 8.190 nan 0.000 0.452 37 T N 0.361 114.682 114.554 -0.388 0.000 2.635 37 T HA -0.229 4.120 4.350 -0.001 0.000 0.267 37 T C 1.672 176.045 174.700 -0.545 0.000 1.040 37 T CA 2.204 64.007 62.100 -0.495 0.000 1.156 37 T CB -0.483 67.971 68.868 -0.689 0.000 0.863 37 T HN 0.449 nan 8.240 nan 0.000 0.430 38 F N 0.263 119.788 119.950 -0.708 0.000 2.128 38 F HA -0.066 4.460 4.527 -0.001 0.000 0.295 38 F C 3.067 178.021 175.800 -1.410 0.000 1.100 38 F CA 0.329 57.558 58.000 -1.285 0.000 1.260 38 F CB -0.592 37.404 39.000 -1.674 0.000 1.009 38 F HN 0.257 nan 8.300 nan 0.000 0.476 39 C N -0.082 118.724 119.300 -0.825 0.000 2.436 39 C HA -0.163 4.296 4.460 -0.001 0.000 0.277 39 C C 2.976 177.937 174.990 -0.048 0.000 1.241 39 C CA 1.988 60.789 59.018 -0.362 0.000 1.721 39 C CB -1.027 26.670 27.740 -0.072 0.000 2.043 39 C HN 0.405 nan 8.230 nan 0.000 0.472 40 S N -0.300 115.331 115.700 -0.115 0.000 2.439 40 S HA 0.243 4.712 4.470 -0.001 0.000 0.224 40 S C 1.742 176.298 174.600 -0.073 0.000 1.029 40 S CA 1.042 59.215 58.200 -0.045 0.000 0.946 40 S CB 0.001 63.173 63.200 -0.046 0.000 0.797 40 S HN 0.830 nan 8.310 nan 0.000 0.504 41 A N 0.905 123.637 122.820 -0.147 0.000 1.995 41 A HA 0.356 4.675 4.320 -0.001 0.000 0.200 41 A C 1.797 179.283 177.584 -0.164 0.000 1.566 41 A CA 0.544 52.503 52.037 -0.131 0.000 0.895 41 A CB -0.443 18.478 19.000 -0.133 0.000 1.046 41 A HN 0.300 nan 8.150 nan 0.000 0.523 42 E N -0.526 119.518 120.200 -0.260 0.000 2.033 42 E HA -0.138 4.212 4.350 -0.001 0.000 0.189 42 E C 1.673 177.960 176.600 -0.520 0.000 0.979 42 E CA 1.567 57.776 56.400 -0.319 0.000 0.802 42 E CB -0.292 29.242 29.700 -0.276 0.000 0.763 42 E HN 0.619 nan 8.360 nan 0.000 0.449 43 W N 0.372 121.209 121.300 -0.772 0.000 2.363 43 W HA 0.013 4.672 4.660 -0.001 0.000 0.296 43 W C -0.793 175.387 176.519 -0.566 0.000 1.212 43 W CA 0.534 57.213 57.345 -1.109 0.000 1.260 43 W CB -2.053 26.662 29.460 -1.243 0.000 1.131 43 W HN 0.302 nan 8.180 nan 0.000 0.530 44 P HA -0.155 nan 4.420 nan 0.000 0.218 44 P C 1.736 179.051 177.300 0.025 0.000 1.148 44 P CA 3.091 66.240 63.100 0.083 0.000 0.822 44 P CB -0.415 31.325 31.700 0.067 0.000 0.784 45 T N -4.825 109.701 114.554 -0.045 0.000 3.113 45 T HA -0.044 4.305 4.350 -0.001 0.000 0.263 45 T C 1.503 176.328 174.700 0.208 0.000 1.143 45 T CA 0.550 62.679 62.100 0.048 0.000 1.090 45 T CB -1.386 67.504 68.868 0.035 0.000 0.922 45 T HN 0.124 nan 8.240 nan 0.000 0.521 46 F N 1.848 121.819 119.950 0.035 0.000 2.748 46 F HA 0.199 4.725 4.527 -0.001 0.000 0.299 46 F C 0.968 176.775 175.800 0.011 0.000 1.154 46 F CA -0.241 57.764 58.000 0.008 0.000 1.446 46 F CB -0.614 38.375 39.000 -0.019 0.000 1.112 46 F HN 0.251 nan 8.300 nan 0.000 0.584 47 N N -0.378 118.441 118.700 0.198 0.000 2.741 47 N HA -0.183 4.556 4.740 -0.001 0.000 0.250 47 N C 0.487 176.060 175.510 0.105 0.000 1.115 47 N CA 0.260 53.380 53.050 0.117 0.000 0.724 47 N CB -1.404 37.133 38.487 0.084 0.000 1.090 47 N HN 0.285 nan 8.380 nan 0.000 0.558 48 V N -4.138 115.859 119.914 0.138 0.000 3.483 48 V HA 0.621 4.740 4.120 -0.001 0.000 0.301 48 V C 1.475 177.625 176.094 0.093 0.000 1.389 48 V CA 0.800 63.164 62.300 0.107 0.000 1.101 48 V CB 0.587 32.479 31.823 0.116 0.000 0.971 48 V HN 0.471 nan 8.190 nan 0.000 0.434 49 G N -1.060 107.795 108.800 0.091 0.000 2.144 49 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.218 49 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.218 49 G C -0.121 174.799 174.900 0.034 0.000 0.988 49 G CA 0.054 45.181 45.100 0.044 0.000 0.659 49 G HN 0.752 nan 8.290 nan 0.000 0.522 50 W N 3.287 124.551 121.300 -0.061 0.000 2.446 50 W HA 0.476 5.135 4.660 -0.002 0.000 0.316 50 W C -2.006 174.458 176.519 -0.092 0.000 1.376 50 W CA -1.309 55.976 57.345 -0.099 0.000 1.300 50 W CB 0.878 30.273 29.460 -0.108 0.000 1.351 50 W HN 0.200 nan 8.180 nan 0.000 0.530 51 P HA 0.130 nan 4.420 nan 0.000 0.278 51 P C 0.402 177.493 177.300 -0.347 0.000 1.238 51 P CA 0.025 62.883 63.100 -0.403 0.000 0.794 51 P CB 1.040 32.495 31.700 -0.409 0.000 0.955 52 R N 1.200 121.638 120.500 -0.103 0.000 2.189 52 R HA -0.062 4.277 4.340 -0.001 0.000 0.223 52 R C 0.728 177.010 176.300 -0.031 0.000 1.092 52 R CA 1.430 57.527 56.100 -0.005 0.000 0.989 52 R CB -0.910 29.387 30.300 -0.004 0.000 0.876 52 R HN 0.257 nan 8.270 nan 0.000 0.457 53 D N 0.789 121.126 120.400 -0.105 0.000 2.363 53 D HA 0.110 4.750 4.640 -0.001 0.000 0.226 53 D C 0.724 176.966 176.300 -0.097 0.000 1.020 53 D CA 1.306 55.266 54.000 -0.067 0.000 0.892 53 D CB 0.245 41.002 40.800 -0.071 0.000 0.900 53 D HN 0.504 nan 8.370 nan 0.000 0.531 54 G N -0.064 108.551 108.800 -0.308 0.000 2.814 54 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.677 54 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.677 54 G C -0.319 174.142 174.900 -0.731 0.000 1.429 54 G CA -0.169 44.602 45.100 -0.548 0.000 0.868 54 G HN 0.291 nan 8.290 nan 0.000 0.553 55 T N -1.226 112.776 114.554 -0.919 0.000 2.886 55 T HA 0.596 4.945 4.350 -0.001 0.000 0.330 55 T C -0.315 174.134 174.700 -0.418 0.000 1.488 55 T CA -0.061 61.638 62.100 -0.669 0.000 1.054 55 T CB 0.877 69.331 68.868 -0.690 0.000 1.348 55 T HN 1.030 nan 8.240 nan 0.000 0.489 56 F N 1.719 121.751 119.950 0.137 0.000 2.639 56 F HA 0.412 4.938 4.527 -0.002 0.000 0.302 56 F C 1.388 177.229 175.800 0.069 0.000 1.097 56 F CA -0.893 57.220 58.000 0.189 0.000 1.294 56 F CB 0.088 39.189 39.000 0.167 0.000 1.027 56 F HN 0.411 nan 8.300 nan 0.000 0.550 57 N N 2.175 120.930 118.700 0.093 0.000 2.452 57 N HA -0.054 4.685 4.740 -0.001 0.000 0.266 57 N C 1.584 177.118 175.510 0.039 0.000 1.209 57 N CA 0.207 53.276 53.050 0.032 0.000 0.929 57 N CB 0.600 39.063 38.487 -0.040 0.000 1.063 57 N HN 0.295 nan 8.380 nan 0.000 0.472 58 R N 3.642 124.136 120.500 -0.009 0.000 2.081 58 R HA -0.132 4.207 4.340 -0.001 0.000 0.235 58 R C 0.665 176.955 176.300 -0.017 0.000 1.131 58 R CA 1.660 57.725 56.100 -0.059 0.000 0.960 58 R CB 0.099 30.278 30.300 -0.201 0.000 0.856 58 R HN 0.597 nan 8.270 nan 0.000 0.436 59 D N 0.531 120.922 120.400 -0.015 0.000 2.117 59 D HA -0.164 4.475 4.640 -0.001 0.000 0.197 59 D C 2.006 178.320 176.300 0.023 0.000 0.987 59 D CA 1.224 55.223 54.000 -0.001 0.000 0.829 59 D CB -0.143 40.652 40.800 -0.008 0.000 0.961 59 D HN 0.303 nan 8.370 nan 0.000 0.460 60 L N 0.518 121.761 121.223 0.034 0.000 2.056 60 L HA -0.115 4.225 4.340 -0.001 0.000 0.207 60 L C 2.607 179.584 176.870 0.178 0.000 1.078 60 L CA 0.631 55.521 54.840 0.083 0.000 0.749 60 L CB -0.322 41.742 42.059 0.008 0.000 0.901 60 L HN -0.009 nan 8.230 nan 0.000 0.433 61 I N -0.440 120.246 120.570 0.194 0.000 2.163 61 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 61 I C 2.536 178.659 176.117 0.010 0.000 1.085 61 I CA 1.641 63.035 61.300 0.156 0.000 1.347 61 I CB -0.512 37.622 38.000 0.222 0.000 1.044 61 I HN 0.267 nan 8.210 nan 0.000 0.408 62 T N 0.065 114.635 114.554 0.028 0.000 2.720 62 T HA -0.196 4.153 4.350 -0.001 0.000 0.268 62 T C 1.911 176.592 174.700 -0.033 0.000 1.037 62 T CA 1.153 63.249 62.100 -0.006 0.000 1.144 62 T CB -0.163 68.712 68.868 0.011 0.000 0.864 62 T HN 0.310 nan 8.240 nan 0.000 0.444 63 Q N 0.502 120.298 119.800 -0.008 0.000 2.084 63 Q HA -0.046 4.293 4.340 -0.001 0.000 0.202 63 Q C 2.635 178.610 176.000 -0.042 0.000 0.978 63 Q CA 1.005 56.804 55.803 -0.007 0.000 0.844 63 Q CB -0.913 27.843 28.738 0.030 0.000 0.898 63 Q HN 0.406 nan 8.270 nan 0.000 0.426 64 V N 1.315 121.161 119.914 -0.113 0.000 2.358 64 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 64 V C 2.461 178.399 176.094 -0.260 0.000 1.047 64 V CA 1.812 63.947 62.300 -0.275 0.000 1.035 64 V CB -0.509 30.799 31.823 -0.858 0.000 0.658 64 V HN 0.340 nan 8.190 nan 0.000 0.452 65 K N 0.038 120.305 120.400 -0.222 0.000 2.063 65 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 65 K C 2.086 178.672 176.600 -0.023 0.000 1.048 65 K CA 1.760 57.977 56.287 -0.116 0.000 0.928 65 K CB -0.277 32.118 32.500 -0.175 0.000 0.713 65 K HN 0.412 nan 8.250 nan 0.000 0.442 66 I N 1.203 121.740 120.570 -0.055 0.000 2.151 66 I HA -0.349 3.820 4.170 -0.001 0.000 0.243 66 I C 2.243 178.356 176.117 -0.007 0.000 1.080 66 I CA 1.263 62.551 61.300 -0.020 0.000 1.339 66 I CB -0.225 37.756 38.000 -0.031 0.000 1.039 66 I HN 0.134 nan 8.210 nan 0.000 0.409 67 K N 0.458 120.810 120.400 -0.081 0.000 2.025 67 K HA -0.079 4.240 4.320 -0.001 0.000 0.207 67 K C 2.149 178.696 176.600 -0.089 0.000 1.049 67 K CA 1.108 57.278 56.287 -0.195 0.000 0.933 67 K CB -0.817 31.370 32.500 -0.522 0.000 0.714 67 K HN 0.215 nan 8.250 nan 0.000 0.438 68 V N 0.692 120.621 119.914 0.025 0.000 2.332 68 V HA -0.200 3.919 4.120 -0.001 0.000 0.248 68 V C 1.931 178.091 176.094 0.109 0.000 1.055 68 V CA 1.579 63.970 62.300 0.152 0.000 1.038 68 V CB -0.503 31.430 31.823 0.184 0.000 0.651 68 V HN 0.081 nan 8.190 nan 0.000 0.450 69 F N 0.150 120.083 119.950 -0.029 0.000 2.797 69 F HA 0.206 4.732 4.527 -0.002 0.000 0.302 69 F C 1.500 177.277 175.800 -0.037 0.000 1.130 69 F CA -0.280 57.707 58.000 -0.022 0.000 1.387 69 F CB -0.437 38.553 39.000 -0.016 0.000 1.107 69 F HN -0.035 nan 8.300 nan 0.000 0.577 70 S N 2.549 118.294 115.700 0.075 0.000 2.558 70 S HA 0.069 4.538 4.470 -0.001 0.000 0.288 70 S C -1.995 172.591 174.600 -0.023 0.000 1.318 70 S CA -0.916 57.297 58.200 0.022 0.000 1.056 70 S CB 0.161 63.367 63.200 0.010 0.000 0.853 70 S HN -0.025 nan 8.310 nan 0.000 0.505 71 P HA 0.349 nan 4.420 nan 0.000 0.274 71 P C 0.870 178.115 177.300 -0.092 0.000 1.237 71 P CA 0.193 63.260 63.100 -0.054 0.000 0.793 71 P CB 0.099 31.773 31.700 -0.044 0.000 0.977 72 G N 2.196 110.944 108.800 -0.087 0.000 2.550 72 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.277 72 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.277 72 G C -1.585 173.252 174.900 -0.105 0.000 1.190 72 G CA 0.246 45.288 45.100 -0.097 0.000 0.971 72 G HN 0.506 nan 8.290 nan 0.000 0.559 73 P HA 0.097 nan 4.420 nan 0.000 0.241 73 P C 0.850 178.156 177.300 0.011 0.000 1.191 73 P CA 1.422 64.490 63.100 -0.053 0.000 0.771 73 P CB -0.015 31.671 31.700 -0.024 0.000 0.929 74 H N -0.436 118.533 119.070 -0.167 0.000 2.562 74 H HA 0.273 4.829 4.556 -0.001 0.000 0.267 74 H C 1.518 176.608 175.328 -0.396 0.000 0.959 74 H CA 0.041 55.959 56.048 -0.217 0.000 1.204 74 H CB -0.508 29.166 29.762 -0.146 0.000 1.430 74 H HN 0.103 nan 8.280 nan 0.000 0.545 75 G N -0.681 107.969 108.800 -0.250 0.000 2.580 75 G HA2 0.262 4.221 3.960 -0.001 0.000 0.278 75 G HA3 0.262 4.221 3.960 -0.001 0.000 0.278 75 G C -1.076 173.444 174.900 -0.634 0.000 1.212 75 G CA -0.405 44.503 45.100 -0.320 0.000 0.939 75 G HN 0.428 nan 8.290 nan 0.000 0.513 76 H N 0.532 119.567 119.070 -0.058 0.000 2.607 76 H HA 0.282 4.838 4.556 -0.001 0.000 0.248 76 H C -1.870 173.417 175.328 -0.068 0.000 1.355 76 H CA -1.175 54.851 56.048 -0.036 0.000 1.524 76 H CB 1.988 31.754 29.762 0.007 0.000 1.563 76 H HN 0.252 nan 8.280 nan 0.000 0.509 77 P HA -0.187 nan 4.420 nan 0.000 0.219 77 P C 1.303 178.626 177.300 0.039 0.000 1.146 77 P CA 1.213 64.282 63.100 -0.053 0.000 0.808 77 P CB 0.348 32.019 31.700 -0.048 0.000 0.779 78 D N -0.504 119.955 120.400 0.099 0.000 2.263 78 D HA -0.190 4.449 4.640 -0.001 0.000 0.208 78 D C 1.460 177.891 176.300 0.218 0.000 0.971 78 D CA 1.146 55.257 54.000 0.184 0.000 0.867 78 D CB -0.923 40.010 40.800 0.221 0.000 0.929 78 D HN 0.297 nan 8.370 nan 0.000 0.492 79 Q N -0.044 119.778 119.800 0.037 0.000 2.392 79 Q HA 0.121 4.461 4.340 -0.001 0.000 0.203 79 Q C 2.198 178.399 176.000 0.335 0.000 0.917 79 Q CA -0.149 55.638 55.803 -0.027 0.000 0.939 79 Q CB 0.718 29.312 28.738 -0.241 0.000 1.063 79 Q HN 0.122 nan 8.270 nan 0.000 0.516 80 V N 1.794 121.835 119.914 0.212 0.000 2.287 80 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 80 V C -0.818 175.465 176.094 0.315 0.000 1.053 80 V CA 2.097 64.507 62.300 0.183 0.000 1.027 80 V CB -1.285 30.480 31.823 -0.095 0.000 0.646 80 V HN 0.267 nan 8.190 nan 0.000 0.447 81 P HA -0.154 nan 4.420 nan 0.000 0.216 81 P C 1.253 178.663 177.300 0.183 0.000 1.150 81 P CA 1.608 64.792 63.100 0.141 0.000 0.837 81 P CB -0.109 31.576 31.700 -0.026 0.000 0.786 82 Y N -1.306 119.305 120.300 0.518 0.000 2.133 82 Y HA -0.112 4.437 4.550 -0.002 0.000 0.287 82 Y C 2.299 178.645 175.900 0.744 0.000 1.134 82 Y CA 0.743 59.263 58.100 0.699 0.000 1.133 82 Y CB -1.287 37.597 38.460 0.706 0.000 0.987 82 Y HN -0.145 nan 8.280 nan 0.000 0.502 83 I N -0.649 120.343 120.570 0.703 0.000 2.493 83 I HA -0.168 4.001 4.170 -0.001 0.000 0.254 83 I C 2.030 178.364 176.117 0.361 0.000 1.160 83 I CA 0.870 62.378 61.300 0.347 0.000 1.445 83 I CB -0.488 37.462 38.000 -0.082 0.000 1.086 83 I HN -0.003 nan 8.210 nan 0.000 0.433 84 V N 0.211 120.349 119.914 0.374 0.000 2.343 84 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 84 V C 2.413 178.691 176.094 0.307 0.000 1.051 84 V CA 2.507 64.981 62.300 0.291 0.000 1.036 84 V CB -1.036 30.951 31.823 0.273 0.000 0.654 84 V HN 0.467 nan 8.190 nan 0.000 0.451 85 T N -1.819 112.962 114.554 0.379 0.000 2.812 85 T HA -0.173 4.177 4.350 -0.001 0.000 0.264 85 T C 1.492 176.475 174.700 0.470 0.000 1.042 85 T CA 1.360 63.676 62.100 0.360 0.000 1.140 85 T CB -0.323 68.763 68.868 0.364 0.000 0.870 85 T HN 0.566 nan 8.240 nan 0.000 0.445 86 W N 1.891 123.487 121.300 0.494 0.000 2.338 86 W HA -0.058 4.601 4.660 -0.002 0.000 0.304 86 W C 2.495 179.247 176.519 0.388 0.000 1.212 86 W CA 1.052 58.692 57.345 0.491 0.000 1.264 86 W CB -0.246 29.448 29.460 0.391 0.000 1.142 86 W HN 0.341 nan 8.180 nan 0.000 0.512 87 E N 0.278 120.794 120.200 0.527 0.000 2.077 87 E HA -0.241 4.109 4.350 -0.001 0.000 0.193 87 E C 2.262 179.124 176.600 0.435 0.000 0.989 87 E CA 1.533 58.193 56.400 0.434 0.000 0.800 87 E CB -0.293 29.601 29.700 0.322 0.000 0.746 87 E HN 0.172 nan 8.360 nan 0.000 0.452 88 A N 1.120 124.129 122.820 0.315 0.000 1.902 88 A HA -0.168 4.151 4.320 -0.001 0.000 0.217 88 A C 2.224 179.917 177.584 0.183 0.000 1.181 88 A CA 1.238 53.403 52.037 0.213 0.000 0.623 88 A CB -0.707 18.369 19.000 0.127 0.000 0.818 88 A HN 0.314 nan 8.150 nan 0.000 0.443 89 L N -0.859 120.474 121.223 0.185 0.000 2.042 89 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 89 L C 3.093 179.976 176.870 0.022 0.000 1.076 89 L CA 1.214 56.082 54.840 0.047 0.000 0.749 89 L CB -0.529 41.602 42.059 0.120 0.000 0.893 89 L HN 0.450 nan 8.230 nan 0.000 0.432 90 A N -0.664 122.279 122.820 0.204 0.000 1.930 90 A HA -0.165 4.154 4.320 -0.001 0.000 0.217 90 A C 2.041 179.628 177.584 0.005 0.000 1.175 90 A CA 1.266 53.377 52.037 0.122 0.000 0.627 90 A CB -0.683 18.443 19.000 0.210 0.000 0.815 90 A HN 0.310 nan 8.150 nan 0.000 0.443 91 F N -0.484 119.488 119.950 0.038 0.000 2.259 91 F HA 0.008 4.534 4.527 -0.001 0.000 0.298 91 F C 0.758 176.537 175.800 -0.034 0.000 1.088 91 F CA 1.442 59.446 58.000 0.007 0.000 1.358 91 F CB 0.327 39.336 39.000 0.015 0.000 1.040 91 F HN 0.196 nan 8.300 nan 0.000 0.505 92 D N -0.113 120.354 120.400 0.112 0.000 2.468 92 D HA 0.229 4.869 4.640 -0.001 0.000 0.272 92 D C -2.841 173.386 176.300 -0.122 0.000 1.221 92 D CA -2.438 51.561 54.000 -0.003 0.000 0.860 92 D CB 0.550 41.354 40.800 0.006 0.000 1.190 92 D HN -0.159 nan 8.370 nan 0.000 0.509 93 P HA 0.185 nan 4.420 nan 0.000 0.267 93 P C -2.402 174.638 177.300 -0.433 0.000 1.209 93 P CA -0.890 61.992 63.100 -0.364 0.000 0.763 93 P CB 0.170 31.658 31.700 -0.354 0.000 0.816 94 P HA 0.082 nan 4.420 nan 0.000 0.271 94 P C -1.980 174.898 177.300 -0.704 0.000 1.244 94 P CA -1.476 61.188 63.100 -0.727 0.000 0.793 94 P CB -0.463 30.516 31.700 -1.202 0.000 0.984 95 P HA -0.109 nan 4.420 nan 0.000 0.218 95 P C 1.273 178.452 177.300 -0.201 0.000 1.148 95 P CA 1.609 64.569 63.100 -0.234 0.000 0.822 95 P CB -0.495 31.162 31.700 -0.071 0.000 0.784 96 W N -1.692 119.469 121.300 -0.231 0.000 2.937 96 W HA 0.134 4.793 4.660 -0.001 0.000 0.245 96 W C 0.814 177.208 176.519 -0.209 0.000 1.306 96 W CA 0.184 57.362 57.345 -0.279 0.000 1.470 96 W CB -1.409 27.636 29.460 -0.693 0.000 1.132 96 W HN -0.180 nan 8.180 nan 0.000 0.675 97 V N 1.431 121.070 119.914 -0.458 0.000 2.490 97 V HA 0.034 4.153 4.120 -0.001 0.000 0.238 97 V C 0.432 176.372 176.094 -0.256 0.000 1.056 97 V CA 2.090 64.121 62.300 -0.448 0.000 1.075 97 V CB -0.328 30.932 31.823 -0.938 0.000 0.746 97 V HN 0.123 nan 8.190 nan 0.000 0.479 98 K N 0.000 120.242 120.400 -0.263 0.000 2.780 98 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 98 K CA 0.000 56.136 56.287 -0.252 0.000 0.838 98 K CB 0.000 32.417 32.500 -0.138 0.000 1.064 98 K HN 0.000 nan 8.250 nan 0.000 0.543