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 3ol3_1_A DATA FIRST_RESID 5 DATA SEQUENCE TTTFMDNVLG WLHKGYPEGV PPKDYFALLA LLKRSLTEDE VVRAAQAILR DATA SEQUENCE STDGQSPVTD DDIRNAVHQI IEKEPTAEEI NQVAARLASV GWPLAVPV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.765 174.700 0.108 0.000 1.109 5 T CA 0.000 62.147 62.100 0.078 0.000 1.349 5 T CB 0.000 68.887 68.868 0.032 0.000 0.612 6 T N 1.708 116.310 114.554 0.080 0.000 2.746 6 T HA 0.003 4.353 4.350 0.000 0.000 0.267 6 T C 2.165 176.926 174.700 0.101 0.000 1.039 6 T CA 2.419 64.566 62.100 0.080 0.000 1.142 6 T CB -0.547 68.353 68.868 0.054 0.000 0.866 6 T HN 0.582 nan 8.240 nan 0.000 0.444 7 T N 0.841 115.456 114.554 0.102 0.000 2.821 7 T HA -0.015 4.336 4.350 0.000 0.000 0.267 7 T C 1.514 176.283 174.700 0.115 0.000 1.046 7 T CA 0.783 62.937 62.100 0.090 0.000 1.139 7 T CB -0.452 68.457 68.868 0.068 0.000 0.871 7 T HN 0.366 nan 8.240 nan 0.000 0.454 8 F N 1.090 121.050 119.950 0.016 0.000 2.065 8 F HA -0.171 4.356 4.527 0.000 0.000 0.298 8 F C 2.299 178.113 175.800 0.024 0.000 1.112 8 F CA 2.005 60.012 58.000 0.012 0.000 1.212 8 F CB -0.288 38.713 39.000 0.002 0.000 0.975 8 F HN 0.139 nan 8.300 nan 0.000 0.476 9 M N 0.545 120.325 119.600 0.300 0.000 2.132 9 M HA -0.189 4.291 4.480 0.000 0.000 0.263 9 M C 1.721 178.096 176.300 0.125 0.000 1.065 9 M CA 1.881 57.305 55.300 0.207 0.000 1.122 9 M CB -0.736 31.960 32.600 0.159 0.000 1.365 9 M HN 0.031 nan 8.290 nan 0.000 0.411 10 D N 0.354 120.814 120.400 0.100 0.000 2.133 10 D HA -0.208 4.432 4.640 0.000 0.000 0.192 10 D C 1.689 178.031 176.300 0.069 0.000 1.001 10 D CA 1.512 55.559 54.000 0.079 0.000 0.844 10 D CB -0.662 40.174 40.800 0.059 0.000 0.944 10 D HN 0.467 nan 8.370 nan 0.000 0.447 11 N N 0.185 118.898 118.700 0.021 0.000 2.106 11 N HA -0.091 4.650 4.740 0.000 0.000 0.188 11 N C 2.125 177.652 175.510 0.029 0.000 1.029 11 N CA 0.531 53.573 53.050 -0.014 0.000 0.848 11 N CB -0.419 37.990 38.487 -0.129 0.000 1.007 11 N HN 0.101 nan 8.380 nan 0.000 0.423 12 V N 1.918 121.824 119.914 -0.013 0.000 2.307 12 V HA -0.128 3.993 4.120 0.000 0.000 0.245 12 V C 2.515 178.753 176.094 0.239 0.000 1.045 12 V CA 1.042 63.392 62.300 0.083 0.000 1.024 12 V CB -0.547 31.298 31.823 0.037 0.000 0.651 12 V HN 0.222 nan 8.190 nan 0.000 0.449 13 L N 0.429 121.760 121.223 0.180 0.000 2.012 13 L HA -0.150 4.190 4.340 0.000 0.000 0.210 13 L C 2.644 179.671 176.870 0.262 0.000 1.073 13 L CA 1.935 56.894 54.840 0.198 0.000 0.748 13 L CB -1.122 41.054 42.059 0.196 0.000 0.891 13 L HN 0.496 nan 8.230 nan 0.000 0.431 14 G N -0.852 108.080 108.800 0.219 0.000 2.440 14 G HA2 -0.349 3.612 3.960 0.000 0.000 0.218 14 G HA3 -0.349 3.612 3.960 0.000 0.000 0.218 14 G C 1.232 176.249 174.900 0.194 0.000 1.154 14 G CA 0.773 45.986 45.100 0.189 0.000 0.767 14 G HN 0.555 nan 8.290 nan 0.000 0.552 15 W N 0.729 122.059 121.300 0.050 0.000 2.355 15 W HA -0.039 4.622 4.660 0.000 0.000 0.309 15 W C 2.179 178.741 176.519 0.072 0.000 1.206 15 W CA 1.369 58.738 57.345 0.039 0.000 1.284 15 W CB -0.449 29.015 29.460 0.006 0.000 1.145 15 W HN 0.151 nan 8.180 nan 0.000 0.502 16 L N 0.426 121.681 121.223 0.053 0.000 2.046 16 L HA -0.227 4.113 4.340 0.000 0.000 0.208 16 L C 2.595 179.345 176.870 -0.199 0.000 1.077 16 L CA 2.171 56.902 54.840 -0.183 0.000 0.747 16 L CB -1.527 40.545 42.059 0.023 0.000 0.896 16 L HN 0.115 nan 8.230 nan 0.000 0.432 17 H N -0.387 118.648 119.070 -0.058 0.000 2.387 17 H HA -0.120 4.436 4.556 0.000 0.000 0.299 17 H C 2.235 177.502 175.328 -0.103 0.000 1.090 17 H CA 1.547 57.567 56.048 -0.046 0.000 1.332 17 H CB 0.237 29.992 29.762 -0.012 0.000 1.386 17 H HN 0.378 nan 8.280 nan 0.000 0.516 18 K N -0.222 120.148 120.400 -0.049 0.000 2.062 18 K HA -0.041 4.279 4.320 0.000 0.000 0.205 18 K C 2.360 178.789 176.600 -0.284 0.000 1.051 18 K CA 0.807 57.012 56.287 -0.138 0.000 0.941 18 K CB -0.006 32.425 32.500 -0.116 0.000 0.719 18 K HN 0.213 nan 8.250 nan 0.000 0.440 19 G N -0.486 107.992 108.800 -0.536 0.000 2.421 19 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 19 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 19 G C 0.187 174.645 174.900 -0.737 0.000 1.143 19 G CA 0.683 45.341 45.100 -0.737 0.000 0.784 19 G HN 0.236 nan 8.290 nan 0.000 0.541 20 Y N 0.507 120.632 120.300 -0.291 0.000 2.584 20 Y HA 0.300 4.850 4.550 0.000 0.000 0.358 20 Y C -1.554 174.288 175.900 -0.097 0.000 1.028 20 Y CA -1.969 56.032 58.100 -0.165 0.000 1.148 20 Y CB 1.843 40.209 38.460 -0.157 0.000 1.126 20 Y HN 0.043 nan 8.280 nan 0.000 0.658 21 P HA -0.145 nan 4.420 nan 0.000 0.220 21 P C 0.481 177.824 177.300 0.071 0.000 1.148 21 P CA 1.548 64.679 63.100 0.050 0.000 0.803 21 P CB 0.628 32.332 31.700 0.007 0.000 0.782 22 E N -0.404 119.835 120.200 0.065 0.000 2.501 22 E HA 0.367 4.717 4.350 0.000 0.000 0.201 22 E C 1.073 177.713 176.600 0.067 0.000 1.016 22 E CA 0.182 56.617 56.400 0.059 0.000 0.920 22 E CB 0.624 30.349 29.700 0.042 0.000 1.023 22 E HN 0.249 nan 8.360 nan 0.000 0.474 23 G N 0.127 108.977 108.800 0.084 0.000 2.392 23 G HA2 -0.120 3.840 3.960 0.000 0.000 0.677 23 G HA3 -0.120 3.840 3.960 0.000 0.000 0.677 23 G C -1.047 173.905 174.900 0.086 0.000 1.334 23 G CA -0.813 44.326 45.100 0.064 0.000 0.961 23 G HN -0.023 nan 8.290 nan 0.000 0.616 24 V N 2.979 122.902 119.914 0.014 0.000 2.334 24 V HA 0.581 4.701 4.120 0.000 0.000 0.281 24 V C -1.317 174.824 176.094 0.079 0.000 1.016 24 V CA -0.975 61.294 62.300 -0.053 0.000 0.832 24 V CB 1.317 32.996 31.823 -0.241 0.000 0.999 24 V HN 0.780 nan 8.190 nan 0.000 0.439 25 P HA 0.308 nan 4.420 nan 0.000 0.274 25 P C -2.422 174.668 177.300 -0.350 0.000 1.237 25 P CA -1.783 61.273 63.100 -0.074 0.000 0.793 25 P CB 0.984 32.665 31.700 -0.033 0.000 0.977 26 P HA -0.161 nan 4.420 nan 0.000 0.218 26 P C 1.448 178.368 177.300 -0.632 0.000 1.148 26 P CA 1.900 64.257 63.100 -1.238 0.000 0.822 26 P CB -0.183 31.108 31.700 -0.682 0.000 0.784 27 K N -0.713 119.521 120.400 -0.276 0.000 2.281 27 K HA -0.163 4.157 4.320 0.000 0.000 0.203 27 K C 0.662 177.267 176.600 0.008 0.000 1.046 27 K CA 1.707 57.935 56.287 -0.098 0.000 0.938 27 K CB -0.589 31.882 32.500 -0.047 0.000 0.737 27 K HN 0.068 nan 8.250 nan 0.000 0.458 28 D N -0.490 119.924 120.400 0.024 0.000 2.369 28 D HA 0.022 4.662 4.640 0.000 0.000 0.211 28 D C 1.104 177.562 176.300 0.264 0.000 1.077 28 D CA 0.051 54.159 54.000 0.180 0.000 0.842 28 D CB 0.070 41.016 40.800 0.243 0.000 0.947 28 D HN 0.148 nan 8.370 nan 0.000 0.509 29 Y N 0.280 120.609 120.300 0.048 0.000 2.128 29 Y HA -0.187 4.363 4.550 0.000 0.000 0.284 29 Y C 2.154 178.100 175.900 0.077 0.000 1.154 29 Y CA 0.215 58.331 58.100 0.026 0.000 1.149 29 Y CB -1.172 37.306 38.460 0.031 0.000 0.976 29 Y HN 0.029 nan 8.280 nan 0.000 0.505 30 F N 0.344 120.407 119.950 0.188 0.000 2.043 30 F HA -0.258 4.269 4.527 0.000 0.000 0.297 30 F C 2.405 178.273 175.800 0.113 0.000 1.121 30 F CA 2.040 60.110 58.000 0.117 0.000 1.199 30 F CB -0.598 38.452 39.000 0.083 0.000 0.968 30 F HN -0.034 nan 8.300 nan 0.000 0.478 31 A N 0.166 123.152 122.820 0.277 0.000 1.902 31 A HA -0.171 4.149 4.320 0.000 0.000 0.217 31 A C 2.084 179.744 177.584 0.127 0.000 1.181 31 A CA 1.743 53.895 52.037 0.191 0.000 0.623 31 A CB -1.271 17.908 19.000 0.297 0.000 0.818 31 A HN 0.537 nan 8.150 nan 0.000 0.443 32 L N -0.328 120.989 121.223 0.157 0.000 1.994 32 L HA -0.088 4.252 4.340 0.000 0.000 0.208 32 L C 2.283 179.173 176.870 0.034 0.000 1.071 32 L CA 1.717 56.645 54.840 0.146 0.000 0.745 32 L CB -0.556 41.504 42.059 0.000 0.000 0.892 32 L HN 0.396 nan 8.230 nan 0.000 0.431 33 L N -0.758 120.431 121.223 -0.058 0.000 2.046 33 L HA -0.183 4.157 4.340 0.000 0.000 0.208 33 L C 2.644 179.413 176.870 -0.168 0.000 1.077 33 L CA 1.178 55.949 54.840 -0.115 0.000 0.747 33 L CB -0.771 41.208 42.059 -0.132 0.000 0.896 33 L HN 0.435 nan 8.230 nan 0.000 0.432 34 A N -0.135 122.516 122.820 -0.281 0.000 1.908 34 A HA -0.241 4.079 4.320 0.000 0.000 0.218 34 A C 2.225 179.719 177.584 -0.151 0.000 1.181 34 A CA 1.565 53.427 52.037 -0.292 0.000 0.627 34 A CB -0.728 18.011 19.000 -0.435 0.000 0.818 34 A HN 0.360 nan 8.150 nan 0.000 0.445 35 L N -0.182 120.987 121.223 -0.090 0.000 2.027 35 L HA -0.092 4.249 4.340 0.000 0.000 0.206 35 L C 2.406 179.171 176.870 -0.175 0.000 1.074 35 L CA 1.838 56.615 54.840 -0.105 0.000 0.745 35 L CB -1.021 41.023 42.059 -0.026 0.000 0.898 35 L HN 0.460 nan 8.230 nan 0.000 0.433 36 L N -0.060 121.081 121.223 -0.136 0.000 2.079 36 L HA -0.229 4.111 4.340 0.000 0.000 0.210 36 L C 2.118 178.936 176.870 -0.086 0.000 1.081 36 L CA 1.215 55.984 54.840 -0.119 0.000 0.752 36 L CB -0.481 41.548 42.059 -0.051 0.000 0.896 36 L HN 0.242 nan 8.230 nan 0.000 0.433 37 K N -0.229 120.118 120.400 -0.088 0.000 2.374 37 K HA 0.117 4.437 4.320 0.000 0.000 0.196 37 K C 0.542 177.099 176.600 -0.071 0.000 1.023 37 K CA -0.063 56.182 56.287 -0.070 0.000 1.103 37 K CB 0.016 32.471 32.500 -0.075 0.000 0.848 37 K HN 0.200 nan 8.250 nan 0.000 0.528 38 R N 2.012 122.460 120.500 -0.088 0.000 2.590 38 R HA 0.057 4.397 4.340 0.000 0.000 0.274 38 R C -0.235 176.027 176.300 -0.062 0.000 1.061 38 R CA 0.411 56.463 56.100 -0.080 0.000 1.081 38 R CB 0.426 30.667 30.300 -0.097 0.000 0.984 38 R HN 0.127 nan 8.270 nan 0.000 0.448 39 S N 3.631 119.302 115.700 -0.048 0.000 2.556 39 S HA 0.381 4.851 4.470 0.000 0.000 0.271 39 S C -0.514 174.067 174.600 -0.032 0.000 1.135 39 S CA -1.110 57.069 58.200 -0.035 0.000 0.858 39 S CB 1.111 64.295 63.200 -0.025 0.000 1.114 39 S HN 0.458 nan 8.310 nan 0.000 0.468 40 L N 2.913 124.119 121.223 -0.027 0.000 2.456 40 L HA 0.311 4.651 4.340 0.000 0.000 0.272 40 L C 1.393 178.252 176.870 -0.019 0.000 1.189 40 L CA -0.435 54.391 54.840 -0.024 0.000 0.846 40 L CB 0.491 42.538 42.059 -0.020 0.000 1.111 40 L HN 1.001 nan 8.230 nan 0.000 0.475 41 T N -1.715 112.828 114.554 -0.018 0.000 2.802 41 T HA -0.002 4.348 4.350 0.000 0.000 0.305 41 T C 0.953 175.645 174.700 -0.014 0.000 1.053 41 T CA -0.442 61.649 62.100 -0.014 0.000 1.058 41 T CB 1.239 70.099 68.868 -0.013 0.000 0.988 41 T HN 0.690 nan 8.240 nan 0.000 0.539 42 E N 0.740 120.933 120.200 -0.012 0.000 2.058 42 E HA -0.190 4.160 4.350 0.000 0.000 0.194 42 E C 1.552 178.144 176.600 -0.013 0.000 0.997 42 E CA 1.959 58.352 56.400 -0.012 0.000 0.801 42 E CB -0.693 29.000 29.700 -0.011 0.000 0.746 42 E HN 0.765 nan 8.360 nan 0.000 0.450 43 D N 0.029 120.421 120.400 -0.013 0.000 2.178 43 D HA -0.138 4.503 4.640 0.000 0.000 0.201 43 D C 1.723 178.014 176.300 -0.015 0.000 0.980 43 D CA 1.203 55.194 54.000 -0.014 0.000 0.842 43 D CB -0.130 40.663 40.800 -0.012 0.000 0.948 43 D HN 0.423 nan 8.370 nan 0.000 0.472 44 E N -0.261 119.931 120.200 -0.015 0.000 2.106 44 E HA -0.100 4.250 4.350 0.000 0.000 0.192 44 E C 2.219 178.809 176.600 -0.016 0.000 0.984 44 E CA 0.513 56.904 56.400 -0.016 0.000 0.806 44 E CB 0.160 29.850 29.700 -0.017 0.000 0.750 44 E HN 0.094 nan 8.360 nan 0.000 0.458 45 V N 0.905 120.810 119.914 -0.016 0.000 2.295 45 V HA -0.249 3.871 4.120 0.000 0.000 0.246 45 V C 2.337 178.419 176.094 -0.020 0.000 1.049 45 V CA 1.365 63.656 62.300 -0.015 0.000 1.024 45 V CB -0.436 31.380 31.823 -0.012 0.000 0.648 45 V HN 0.139 nan 8.190 nan 0.000 0.447 46 V N -0.062 119.839 119.914 -0.022 0.000 2.287 46 V HA -0.313 3.808 4.120 0.000 0.000 0.248 46 V C 2.608 178.682 176.094 -0.033 0.000 1.053 46 V CA 2.351 64.633 62.300 -0.028 0.000 1.027 46 V CB -0.790 31.018 31.823 -0.025 0.000 0.646 46 V HN 0.478 nan 8.190 nan 0.000 0.447 47 R N -0.079 120.405 120.500 -0.026 0.000 2.081 47 R HA -0.125 4.215 4.340 0.000 0.000 0.235 47 R C 2.425 178.708 176.300 -0.028 0.000 1.131 47 R CA 1.495 57.579 56.100 -0.026 0.000 0.960 47 R CB -0.615 29.674 30.300 -0.018 0.000 0.856 47 R HN 0.555 nan 8.270 nan 0.000 0.436 48 A N 1.216 124.022 122.820 -0.023 0.000 1.877 48 A HA -0.103 4.217 4.320 0.000 0.000 0.216 48 A C 2.388 179.952 177.584 -0.034 0.000 1.186 48 A CA 1.639 53.664 52.037 -0.020 0.000 0.620 48 A CB -0.762 18.232 19.000 -0.011 0.000 0.822 48 A HN 0.392 nan 8.150 nan 0.000 0.443 49 A N -0.371 122.423 122.820 -0.044 0.000 1.908 49 A HA -0.261 4.059 4.320 0.000 0.000 0.218 49 A C 2.254 179.771 177.584 -0.112 0.000 1.181 49 A CA 2.006 53.999 52.037 -0.072 0.000 0.627 49 A CB -0.709 18.250 19.000 -0.068 0.000 0.818 49 A HN 0.735 nan 8.150 nan 0.000 0.445 50 Q N -0.324 119.421 119.800 -0.092 0.000 2.061 50 Q HA -0.157 4.184 4.340 0.000 0.000 0.204 50 Q C 2.125 178.069 176.000 -0.094 0.000 0.984 50 Q CA 2.055 57.798 55.803 -0.100 0.000 0.846 50 Q CB -0.417 28.279 28.738 -0.069 0.000 0.902 50 Q HN 0.548 nan 8.270 nan 0.000 0.421 51 A N 1.076 123.858 122.820 -0.063 0.000 1.898 51 A HA -0.131 4.189 4.320 0.000 0.000 0.216 51 A C 2.067 179.621 177.584 -0.050 0.000 1.181 51 A CA 1.267 53.276 52.037 -0.046 0.000 0.620 51 A CB -0.524 18.462 19.000 -0.024 0.000 0.819 51 A HN 0.494 nan 8.150 nan 0.000 0.442 52 I N 0.032 120.568 120.570 -0.056 0.000 2.163 52 I HA -0.233 3.937 4.170 0.000 0.000 0.243 52 I C 2.480 178.532 176.117 -0.109 0.000 1.085 52 I CA 1.332 62.603 61.300 -0.047 0.000 1.347 52 I CB -1.380 36.602 38.000 -0.030 0.000 1.044 52 I HN 0.292 nan 8.210 nan 0.000 0.408 53 L N -0.105 120.974 121.223 -0.241 0.000 2.131 53 L HA -0.172 4.169 4.340 0.000 0.000 0.210 53 L C 2.734 179.455 176.870 -0.247 0.000 1.092 53 L CA 1.091 55.664 54.840 -0.444 0.000 0.759 53 L CB -0.485 41.244 42.059 -0.550 0.000 0.903 53 L HN 0.194 nan 8.230 nan 0.000 0.435 54 R N -0.360 120.056 120.500 -0.140 0.000 2.148 54 R HA -0.079 4.262 4.340 0.000 0.000 0.227 54 R C 1.992 178.281 176.300 -0.019 0.000 1.103 54 R CA 1.540 57.597 56.100 -0.071 0.000 0.983 54 R CB -0.122 30.146 30.300 -0.053 0.000 0.874 54 R HN 0.420 nan 8.270 nan 0.000 0.451 55 S N -0.967 114.731 115.700 -0.003 0.000 2.554 55 S HA 0.064 4.534 4.470 0.000 0.000 0.226 55 S C 0.432 175.078 174.600 0.077 0.000 0.980 55 S CA -0.511 57.708 58.200 0.031 0.000 0.939 55 S CB 0.478 63.690 63.200 0.021 0.000 0.832 55 S HN 0.178 nan 8.310 nan 0.000 0.486 56 T N -0.319 114.314 114.554 0.132 0.000 2.916 56 T HA 0.625 4.976 4.350 0.000 0.000 0.292 56 T C -0.562 174.351 174.700 0.354 0.000 1.055 56 T CA -0.398 61.849 62.100 0.245 0.000 1.009 56 T CB 1.967 71.061 68.868 0.377 0.000 1.118 56 T HN 0.081 nan 8.240 nan 0.000 0.497 57 D N -1.479 119.085 120.400 0.272 0.000 2.500 57 D HA 0.310 4.950 4.640 0.000 0.000 0.217 57 D C 1.541 177.848 176.300 0.011 0.000 1.159 57 D CA 0.353 54.492 54.000 0.231 0.000 0.828 57 D CB -0.178 40.691 40.800 0.114 0.000 1.039 57 D HN 1.173 nan 8.370 nan 0.000 0.512 58 G N 0.714 109.426 108.800 -0.146 0.000 2.258 58 G HA2 -0.369 3.592 3.960 0.000 0.000 0.233 58 G HA3 -0.369 3.592 3.960 0.000 0.000 0.233 58 G C 1.149 175.897 174.900 -0.253 0.000 1.006 58 G CA 0.334 45.145 45.100 -0.482 0.000 0.620 58 G HN 0.363 nan 8.290 nan 0.000 0.511 59 Q N 0.399 120.123 119.800 -0.126 0.000 2.297 59 Q HA 0.101 4.441 4.340 0.000 0.000 0.204 59 Q C 0.905 176.869 176.000 -0.060 0.000 0.962 59 Q CA 1.321 57.075 55.803 -0.081 0.000 0.879 59 Q CB 0.042 28.754 28.738 -0.043 0.000 0.947 59 Q HN 0.769 nan 8.270 nan 0.000 0.462 60 S N 1.196 116.869 115.700 -0.045 0.000 2.601 60 S HA 0.441 4.912 4.470 0.000 0.000 0.312 60 S C -2.641 171.946 174.600 -0.021 0.000 1.107 60 S CA -1.660 56.528 58.200 -0.021 0.000 1.129 60 S CB 1.363 64.567 63.200 0.008 0.000 0.982 60 S HN -0.111 nan 8.310 nan 0.000 0.469 61 P HA 0.034 nan 4.420 nan 0.000 0.262 61 P C -0.272 177.043 177.300 0.025 0.000 1.182 61 P CA -0.172 62.910 63.100 -0.029 0.000 0.761 61 P CB 0.337 32.022 31.700 -0.026 0.000 0.795 62 V N 3.908 123.863 119.914 0.068 0.000 2.493 62 V HA 0.042 4.163 4.120 0.000 0.000 0.292 62 V C 1.208 177.341 176.094 0.064 0.000 1.016 62 V CA 0.479 62.838 62.300 0.098 0.000 1.097 62 V CB -0.252 31.670 31.823 0.165 0.000 0.947 62 V HN 0.727 nan 8.190 nan 0.000 0.479 63 T N 0.740 115.325 114.554 0.051 0.000 2.912 63 T HA 0.455 4.805 4.350 0.000 0.000 0.280 63 T C 1.201 175.923 174.700 0.036 0.000 0.989 63 T CA -0.003 62.119 62.100 0.037 0.000 0.995 63 T CB 1.330 70.214 68.868 0.028 0.000 1.077 63 T HN 0.660 nan 8.240 nan 0.000 0.531 64 D N -0.118 120.299 120.400 0.028 0.000 2.123 64 D HA -0.077 4.564 4.640 0.000 0.000 0.196 64 D C 2.077 178.389 176.300 0.021 0.000 0.992 64 D CA 2.259 56.272 54.000 0.022 0.000 0.833 64 D CB -1.660 39.148 40.800 0.012 0.000 0.954 64 D HN 0.898 nan 8.370 nan 0.000 0.455 65 D N 0.598 121.010 120.400 0.020 0.000 2.117 65 D HA -0.168 4.472 4.640 0.000 0.000 0.197 65 D C 1.936 178.250 176.300 0.023 0.000 0.987 65 D CA 1.450 55.461 54.000 0.019 0.000 0.829 65 D CB -0.793 40.016 40.800 0.015 0.000 0.961 65 D HN 0.432 nan 8.370 nan 0.000 0.460 66 D N -0.103 120.314 120.400 0.029 0.000 2.104 66 D HA -0.078 4.562 4.640 0.000 0.000 0.194 66 D C 2.222 178.542 176.300 0.034 0.000 0.994 66 D CA 0.648 54.668 54.000 0.034 0.000 0.830 66 D CB -0.266 40.563 40.800 0.048 0.000 0.959 66 D HN 0.573 nan 8.370 nan 0.000 0.452 67 I N 0.337 120.929 120.570 0.035 0.000 2.233 67 I HA -0.181 3.989 4.170 0.000 0.000 0.243 67 I C 2.640 178.775 176.117 0.031 0.000 1.093 67 I CA 0.576 61.895 61.300 0.032 0.000 1.380 67 I CB -0.168 37.852 38.000 0.032 0.000 1.067 67 I HN -0.095 nan 8.210 nan 0.000 0.413 68 R N 1.217 121.736 120.500 0.031 0.000 2.113 68 R HA -0.239 4.101 4.340 0.000 0.000 0.244 68 R C 2.118 178.463 176.300 0.075 0.000 1.142 68 R CA 2.172 58.299 56.100 0.045 0.000 0.953 68 R CB -0.228 30.096 30.300 0.040 0.000 0.860 68 R HN 0.358 nan 8.270 nan 0.000 0.438 69 N N 0.113 118.843 118.700 0.051 0.000 2.166 69 N HA -0.135 4.605 4.740 0.000 0.000 0.186 69 N C 1.500 177.046 175.510 0.060 0.000 1.019 69 N CA 1.506 54.582 53.050 0.044 0.000 0.856 69 N CB -0.324 38.170 38.487 0.012 0.000 0.993 69 N HN 0.356 nan 8.380 nan 0.000 0.426 70 A N 0.406 123.253 122.820 0.044 0.000 1.897 70 A HA -0.015 4.305 4.320 0.000 0.000 0.215 70 A C 2.446 180.054 177.584 0.040 0.000 1.181 70 A CA 1.031 53.088 52.037 0.033 0.000 0.620 70 A CB -0.563 18.449 19.000 0.019 0.000 0.821 70 A HN 0.096 nan 8.150 nan 0.000 0.443 71 V N -0.738 119.201 119.914 0.042 0.000 2.453 71 V HA -0.238 3.882 4.120 0.000 0.000 0.247 71 V C 2.353 178.471 176.094 0.039 0.000 1.048 71 V CA 2.238 64.552 62.300 0.023 0.000 1.049 71 V CB -1.058 30.767 31.823 0.003 0.000 0.672 71 V HN 0.802 nan 8.190 nan 0.000 0.457 72 H N 0.030 119.093 119.070 -0.011 0.000 2.352 72 H HA -0.178 4.378 4.556 0.000 0.000 0.299 72 H C 2.496 177.820 175.328 -0.006 0.000 1.097 72 H CA 1.895 57.938 56.048 -0.008 0.000 1.311 72 H CB 0.195 29.954 29.762 -0.005 0.000 1.377 72 H HN 0.381 nan 8.280 nan 0.000 0.504 73 Q N -0.206 119.697 119.800 0.172 0.000 2.170 73 Q HA -0.133 4.207 4.340 0.000 0.000 0.203 73 Q C 2.399 178.433 176.000 0.057 0.000 0.976 73 Q CA 1.363 57.227 55.803 0.101 0.000 0.858 73 Q CB 0.169 28.941 28.738 0.056 0.000 0.907 73 Q HN 0.617 nan 8.270 nan 0.000 0.433 74 I N 0.444 121.034 120.570 0.034 0.000 2.296 74 I HA -0.189 3.981 4.170 0.000 0.000 0.242 74 I C 2.270 178.383 176.117 -0.007 0.000 1.087 74 I CA 0.849 62.154 61.300 0.009 0.000 1.393 74 I CB -0.081 37.919 38.000 -0.000 0.000 1.093 74 I HN 0.154 nan 8.210 nan 0.000 0.421 75 I N -2.042 118.510 120.570 -0.030 0.000 3.603 75 I HA 0.148 4.318 4.170 0.000 0.000 0.297 75 I C 0.238 176.311 176.117 -0.073 0.000 1.269 75 I CA 0.256 61.522 61.300 -0.056 0.000 1.361 75 I CB -0.130 37.822 38.000 -0.079 0.000 1.063 75 I HN 0.206 nan 8.210 nan 0.000 0.448 76 E N 2.190 122.348 120.200 -0.069 0.000 2.694 76 E HA -0.208 4.142 4.350 0.000 0.000 0.272 76 E C -0.455 176.063 176.600 -0.137 0.000 1.040 76 E CA 0.857 57.236 56.400 -0.035 0.000 0.809 76 E CB -1.355 28.350 29.700 0.009 0.000 1.389 76 E HN 0.877 nan 8.360 nan 0.000 0.413 77 K N -1.068 119.087 120.400 -0.408 0.000 2.578 77 K HA 0.525 4.845 4.320 0.000 0.000 0.287 77 K C -0.814 175.328 176.600 -0.764 0.000 1.010 77 K CA -1.110 54.921 56.287 -0.427 0.000 0.889 77 K CB 1.260 33.654 32.500 -0.178 0.000 1.514 77 K HN -0.095 nan 8.250 nan 0.000 0.424 78 E N 2.003 121.970 120.200 -0.387 0.000 2.415 78 E HA 0.162 4.512 4.350 0.000 0.000 0.260 78 E C -2.289 174.212 176.600 -0.166 0.000 1.016 78 E CA -1.271 55.020 56.400 -0.181 0.000 0.924 78 E CB 0.505 30.225 29.700 0.033 0.000 0.961 78 E HN 0.255 nan 8.360 nan 0.000 0.459 79 P HA 0.108 nan 4.420 nan 0.000 0.275 79 P C -0.800 176.419 177.300 -0.136 0.000 1.228 79 P CA -0.401 62.630 63.100 -0.114 0.000 0.786 79 P CB 0.953 32.616 31.700 -0.060 0.000 0.927 80 T N -1.449 113.001 114.554 -0.172 0.000 2.847 80 T HA 0.466 4.816 4.350 0.000 0.000 0.279 80 T C 1.391 175.960 174.700 -0.218 0.000 0.984 80 T CA -0.133 61.816 62.100 -0.253 0.000 0.988 80 T CB 0.686 69.385 68.868 -0.281 0.000 1.040 80 T HN 0.280 nan 8.240 nan 0.000 0.528 81 A N 0.349 122.975 122.820 -0.322 0.000 1.908 81 A HA -0.112 4.208 4.320 0.000 0.000 0.218 81 A C 2.257 179.743 177.584 -0.164 0.000 1.181 81 A CA 2.175 53.968 52.037 -0.407 0.000 0.627 81 A CB -1.270 17.159 19.000 -0.952 0.000 0.818 81 A HN 0.988 nan 8.150 nan 0.000 0.445 82 E N 0.246 120.438 120.200 -0.014 0.000 2.106 82 E HA -0.169 4.181 4.350 0.000 0.000 0.192 82 E C 1.834 178.473 176.600 0.065 0.000 0.984 82 E CA 1.796 58.303 56.400 0.178 0.000 0.806 82 E CB -0.306 29.484 29.700 0.149 0.000 0.750 82 E HN 0.725 nan 8.360 nan 0.000 0.458 83 E N -0.131 120.063 120.200 -0.011 0.000 2.077 83 E HA -0.146 4.204 4.350 0.000 0.000 0.193 83 E C 2.219 178.816 176.600 -0.004 0.000 0.989 83 E CA 1.307 57.696 56.400 -0.019 0.000 0.800 83 E CB -0.187 29.483 29.700 -0.051 0.000 0.746 83 E HN 0.334 nan 8.360 nan 0.000 0.452 84 I N 1.441 122.004 120.570 -0.012 0.000 2.163 84 I HA -0.305 3.865 4.170 0.000 0.000 0.243 84 I C 2.337 178.478 176.117 0.039 0.000 1.085 84 I CA 1.157 62.460 61.300 0.004 0.000 1.347 84 I CB -0.258 37.731 38.000 -0.018 0.000 1.044 84 I HN 0.112 nan 8.210 nan 0.000 0.408 85 N N 0.575 119.323 118.700 0.081 0.000 2.166 85 N HA -0.227 4.514 4.740 0.000 0.000 0.186 85 N C 1.875 177.425 175.510 0.068 0.000 1.019 85 N CA 1.414 54.534 53.050 0.116 0.000 0.856 85 N CB -0.011 38.615 38.487 0.232 0.000 0.993 85 N HN 0.329 nan 8.380 nan 0.000 0.426 86 Q N -0.667 119.163 119.800 0.049 0.000 2.084 86 Q HA -0.102 4.238 4.340 0.000 0.000 0.202 86 Q C 1.948 177.960 176.000 0.020 0.000 0.978 86 Q CA 1.520 57.338 55.803 0.026 0.000 0.844 86 Q CB 0.051 28.797 28.738 0.013 0.000 0.898 86 Q HN 0.270 nan 8.270 nan 0.000 0.426 87 V N 0.610 120.537 119.914 0.021 0.000 2.379 87 V HA -0.217 3.903 4.120 0.000 0.000 0.245 87 V C 2.231 178.344 176.094 0.032 0.000 1.044 87 V CA 1.597 63.908 62.300 0.018 0.000 1.036 87 V CB -0.942 30.889 31.823 0.014 0.000 0.664 87 V HN 0.370 nan 8.190 nan 0.000 0.453 88 A N 0.295 123.141 122.820 0.043 0.000 1.908 88 A HA -0.148 4.172 4.320 0.000 0.000 0.218 88 A C 2.425 180.040 177.584 0.053 0.000 1.181 88 A CA 2.194 54.265 52.037 0.056 0.000 0.627 88 A CB -0.761 18.276 19.000 0.061 0.000 0.818 88 A HN 0.565 nan 8.150 nan 0.000 0.445 89 A N -0.398 122.447 122.820 0.041 0.000 1.898 89 A HA -0.121 4.200 4.320 0.000 0.000 0.216 89 A C 2.181 179.782 177.584 0.030 0.000 1.181 89 A CA 2.056 54.112 52.037 0.032 0.000 0.620 89 A CB -0.417 18.595 19.000 0.020 0.000 0.819 89 A HN 0.455 nan 8.150 nan 0.000 0.442 90 R N 0.111 120.625 120.500 0.023 0.000 2.081 90 R HA 0.008 4.348 4.340 0.000 0.000 0.235 90 R C 1.858 178.173 176.300 0.025 0.000 1.131 90 R CA 1.589 57.698 56.100 0.015 0.000 0.960 90 R CB -0.892 29.409 30.300 0.001 0.000 0.856 90 R HN 0.509 nan 8.270 nan 0.000 0.436 91 L N -0.216 121.032 121.223 0.042 0.000 2.083 91 L HA -0.090 4.250 4.340 0.000 0.000 0.209 91 L C 2.415 179.362 176.870 0.129 0.000 1.083 91 L CA 1.399 56.289 54.840 0.084 0.000 0.752 91 L CB -0.606 41.524 42.059 0.119 0.000 0.899 91 L HN 0.317 nan 8.230 nan 0.000 0.433 92 A N -0.179 122.698 122.820 0.095 0.000 2.070 92 A HA -0.183 4.137 4.320 0.000 0.000 0.220 92 A C 2.466 180.093 177.584 0.071 0.000 1.159 92 A CA 1.664 53.752 52.037 0.085 0.000 0.656 92 A CB -0.549 18.485 19.000 0.057 0.000 0.800 92 A HN 0.525 nan 8.150 nan 0.000 0.453 93 S N -0.271 115.462 115.700 0.056 0.000 2.481 93 S HA -0.014 4.456 4.470 0.000 0.000 0.231 93 S C 1.226 175.858 174.600 0.052 0.000 0.996 93 S CA 1.088 59.312 58.200 0.041 0.000 0.942 93 S CB -0.584 62.631 63.200 0.024 0.000 0.768 93 S HN 1.064 nan 8.310 nan 0.000 0.520 94 V N -2.677 117.284 119.914 0.078 0.000 3.319 94 V HA 0.699 4.819 4.120 0.000 0.000 0.317 94 V C 1.205 177.411 176.094 0.187 0.000 1.411 94 V CA -0.122 62.242 62.300 0.106 0.000 1.112 94 V CB -0.861 31.001 31.823 0.065 0.000 1.031 94 V HN 0.659 nan 8.190 nan 0.000 0.448 95 G N -0.510 108.385 108.800 0.157 0.000 2.198 95 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 95 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 95 G C -0.050 174.963 174.900 0.189 0.000 1.025 95 G CA 0.376 45.558 45.100 0.136 0.000 0.769 95 G HN 0.707 nan 8.290 nan 0.000 0.507 96 W N 0.427 121.729 121.300 0.003 0.000 2.266 96 W HA 0.411 5.071 4.660 0.000 0.000 0.317 96 W C -1.848 174.674 176.519 0.004 0.000 1.310 96 W CA -1.955 55.392 57.345 0.003 0.000 1.207 96 W CB 0.993 30.455 29.460 0.004 0.000 1.199 96 W HN 0.074 nan 8.180 nan 0.000 0.544 97 P HA 0.033 nan 4.420 nan 0.000 0.263 97 P C -0.859 176.407 177.300 -0.057 0.000 1.195 97 P CA 0.727 63.697 63.100 -0.218 0.000 0.762 97 P CB 0.401 31.895 31.700 -0.343 0.000 0.799 98 L N 2.212 123.432 121.223 -0.006 0.000 2.365 98 L HA 0.542 4.883 4.340 0.000 0.000 0.273 98 L C 1.177 178.056 176.870 0.015 0.000 1.000 98 L CA -0.671 54.189 54.840 0.034 0.000 0.819 98 L CB 2.001 44.093 42.059 0.055 0.000 1.284 98 L HN 0.292 nan 8.230 nan 0.000 0.418 99 A N 3.355 126.188 122.820 0.022 0.000 1.930 99 A HA 0.315 4.635 4.320 0.000 0.000 0.215 99 A C 0.847 178.444 177.584 0.022 0.000 1.176 99 A CA 1.135 53.181 52.037 0.016 0.000 0.632 99 A CB -0.445 18.564 19.000 0.016 0.000 0.819 99 A HN 0.542 nan 8.150 nan 0.000 0.445 100 V N -0.286 119.648 119.914 0.032 0.000 2.953 100 V HA 0.354 4.474 4.120 0.000 0.000 0.304 100 V C -0.269 175.850 176.094 0.043 0.000 1.073 100 V CA -1.022 61.300 62.300 0.038 0.000 1.064 100 V CB -0.193 31.655 31.823 0.043 0.000 1.047 100 V HN 0.222 nan 8.190 nan 0.000 0.478 101 P HA 0.017 nan 4.420 nan 0.000 0.212 101 P C 0.311 177.640 177.300 0.048 0.000 1.178 101 P CA 1.745 64.874 63.100 0.049 0.000 0.915 101 P CB -0.109 31.629 31.700 0.063 0.000 0.788 102 V N 0.000 119.952 119.914 0.063 0.000 2.409 102 V HA 0.000 4.120 4.120 0.000 0.000 0.244 102 V CA 0.000 62.332 62.300 0.053 0.000 1.235 102 V CB 0.000 31.846 31.823 0.038 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556