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 3g8t_1_D DATA FIRST_RESID 7 DATA SEQUENCE RPNHTIYINN LNEKIKKDEL KKSLHAIFSR FGQILDILVS RSLKMRGQAF DATA SEQUENCE VIFKEVSSAT NALRSMQGFP FYDKPMRIQY AKTDSDII 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 7 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.093 176.300 -0.346 0.000 0.893 7 R CA 0.000 56.032 56.100 -0.113 0.000 0.921 7 R CB 0.000 nan 30.300 nan 0.000 0.687 8 P HA 0.354 nan 4.420 nan 0.000 0.268 8 P C -1.060 175.834 177.300 -0.677 0.000 1.205 8 P CA -0.102 62.207 63.100 -1.319 0.000 0.771 8 P CB 0.598 31.805 31.700 -0.821 0.000 0.858 9 N N 0.426 118.801 118.700 -0.540 0.000 2.329 9 N HA 0.127 4.867 4.740 -0.000 0.000 0.282 9 N C 0.578 176.100 175.510 0.020 0.000 1.198 9 N CA -0.444 52.541 53.050 -0.108 0.000 0.790 9 N CB 0.907 39.440 38.487 0.077 0.000 1.579 9 N HN 0.318 nan 8.380 nan 0.000 0.475 10 H N -0.079 119.042 119.070 0.086 0.000 2.457 10 H HA 0.005 4.561 4.556 -0.000 0.000 0.297 10 H C 0.106 175.572 175.328 0.231 0.000 1.092 10 H CA 1.429 57.565 56.048 0.147 0.000 1.309 10 H CB 0.274 30.101 29.762 0.108 0.000 1.382 10 H HN 0.289 nan 8.280 nan 0.000 0.535 11 T N 1.801 116.550 114.554 0.326 0.000 2.824 11 T HA 0.462 4.812 4.350 -0.000 0.000 0.280 11 T C 0.136 175.016 174.700 0.299 0.000 0.995 11 T CA -0.780 61.499 62.100 0.298 0.000 1.009 11 T CB 1.323 70.362 68.868 0.285 0.000 0.955 11 T HN 0.190 nan 8.240 nan 0.000 0.452 12 I N 0.758 121.457 120.570 0.216 0.000 2.354 12 I HA 0.551 4.721 4.170 -0.000 0.000 0.292 12 I C -0.736 175.365 176.117 -0.027 0.000 0.989 12 I CA -1.325 60.028 61.300 0.087 0.000 1.188 12 I CB 0.896 38.878 38.000 -0.030 0.000 1.342 12 I HN 0.548 nan 8.210 nan 0.000 0.457 13 Y N 7.379 127.573 120.300 -0.176 0.000 2.404 13 Y HA 0.618 5.168 4.550 -0.000 0.000 0.344 13 Y C -0.719 174.989 175.900 -0.320 0.000 0.995 13 Y CA -0.371 57.485 58.100 -0.406 0.000 1.201 13 Y CB 0.704 38.979 38.460 -0.309 0.000 1.151 13 Y HN 0.551 nan 8.280 nan 0.000 0.517 14 I N 8.531 128.617 120.570 -0.807 0.000 2.355 14 I HA 0.284 4.454 4.170 -0.000 0.000 0.288 14 I C -0.586 175.110 176.117 -0.703 0.000 0.999 14 I CA -0.620 60.345 61.300 -0.559 0.000 1.163 14 I CB 0.904 38.701 38.000 -0.338 0.000 1.316 14 I HN 0.709 nan 8.210 nan 0.000 0.454 15 N N 4.580 122.995 118.700 -0.474 0.000 2.890 15 N HA 0.340 5.080 4.740 -0.000 0.000 0.317 15 N C -0.013 175.448 175.510 -0.082 0.000 1.355 15 N CA -0.793 52.080 53.050 -0.294 0.000 0.803 15 N CB 0.763 39.136 38.487 -0.191 0.000 1.465 15 N HN 0.516 nan 8.380 nan 0.000 0.591 16 N N -1.524 117.162 118.700 -0.024 0.000 2.754 16 N HA -0.147 4.593 4.740 -0.000 0.000 0.248 16 N C -1.436 174.106 175.510 0.054 0.000 1.093 16 N CA 0.406 53.470 53.050 0.022 0.000 0.699 16 N CB -1.566 36.941 38.487 0.034 0.000 1.016 16 N HN 0.553 nan 8.380 nan 0.000 0.552 17 L N -0.060 121.191 121.223 0.046 0.000 2.379 17 L HA 0.353 4.693 4.340 -0.000 0.000 0.269 17 L C 1.120 178.018 176.870 0.048 0.000 1.084 17 L CA -0.864 54.038 54.840 0.104 0.000 0.802 17 L CB 0.628 42.753 42.059 0.111 0.000 1.175 17 L HN 0.195 nan 8.230 nan 0.000 0.448 18 N N 1.413 120.133 118.700 0.033 0.000 2.438 18 N HA -0.039 4.701 4.740 -0.000 0.000 0.267 18 N C 0.458 175.907 175.510 -0.102 0.000 1.222 18 N CA 0.378 53.396 53.050 -0.053 0.000 0.930 18 N CB 0.871 39.293 38.487 -0.109 0.000 1.083 18 N HN 0.589 nan 8.380 nan 0.000 0.476 19 E N 1.510 121.670 120.200 -0.067 0.000 2.435 19 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 19 E C 0.866 177.418 176.600 -0.080 0.000 1.029 19 E CA 0.405 56.769 56.400 -0.060 0.000 0.865 19 E CB 0.391 30.073 29.700 -0.029 0.000 0.833 19 E HN 0.380 nan 8.360 nan 0.000 0.510 20 K N 0.127 120.465 120.400 -0.105 0.000 2.418 20 K HA 0.068 4.388 4.320 -0.000 0.000 0.195 20 K C 0.460 176.971 176.600 -0.148 0.000 1.035 20 K CA 0.214 56.439 56.287 -0.104 0.000 1.003 20 K CB -0.172 32.276 32.500 -0.087 0.000 0.793 20 K HN 0.044 nan 8.250 nan 0.000 0.494 21 I N 1.900 122.330 120.570 -0.232 0.000 2.428 21 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 21 I C 0.550 176.562 176.117 -0.175 0.000 1.019 21 I CA -0.381 60.734 61.300 -0.308 0.000 1.351 21 I CB 1.025 38.612 38.000 -0.689 0.000 1.412 21 I HN -0.007 nan 8.210 nan 0.000 0.513 22 K N 5.013 125.341 120.400 -0.121 0.000 2.276 22 K HA 0.037 4.357 4.320 -0.000 0.000 0.259 22 K C 1.243 177.823 176.600 -0.034 0.000 1.001 22 K CA -0.475 55.777 56.287 -0.058 0.000 0.927 22 K CB 0.612 33.091 32.500 -0.034 0.000 0.969 22 K HN 0.435 nan 8.250 nan 0.000 0.490 23 K N 1.862 122.256 120.400 -0.011 0.000 2.044 23 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 23 K C 1.196 177.813 176.600 0.029 0.000 1.049 23 K CA 2.077 58.371 56.287 0.011 0.000 0.927 23 K CB -0.050 32.458 32.500 0.013 0.000 0.713 23 K HN 0.556 nan 8.250 nan 0.000 0.443 24 D N 0.444 120.859 120.400 0.025 0.000 2.162 24 D HA -0.109 4.531 4.640 -0.000 0.000 0.203 24 D C 1.870 178.207 176.300 0.060 0.000 0.967 24 D CA 0.810 54.832 54.000 0.037 0.000 0.840 24 D CB 0.093 40.908 40.800 0.025 0.000 0.972 24 D HN 0.359 nan 8.370 nan 0.000 0.482 25 E N -0.347 119.887 120.200 0.056 0.000 2.051 25 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 25 E C 2.152 178.849 176.600 0.162 0.000 0.991 25 E CA 0.677 57.133 56.400 0.093 0.000 0.799 25 E CB -0.121 29.615 29.700 0.059 0.000 0.748 25 E HN 0.165 nan 8.360 nan 0.000 0.449 26 L N 1.660 122.955 121.223 0.121 0.000 2.046 26 L HA -0.174 4.166 4.340 -0.000 0.000 0.208 26 L C 2.353 179.374 176.870 0.252 0.000 1.077 26 L CA 1.966 56.933 54.840 0.212 0.000 0.747 26 L CB -0.450 41.671 42.059 0.103 0.000 0.896 26 L HN -0.001 nan 8.230 nan 0.000 0.432 27 K N -0.687 119.808 120.400 0.158 0.000 2.097 27 K HA -0.204 4.116 4.320 -0.000 0.000 0.206 27 K C 2.095 178.795 176.600 0.166 0.000 1.049 27 K CA 1.614 57.983 56.287 0.137 0.000 0.933 27 K CB 0.001 32.550 32.500 0.081 0.000 0.717 27 K HN 0.330 nan 8.250 nan 0.000 0.442 28 K N -0.463 120.033 120.400 0.161 0.000 2.186 28 K HA 0.033 4.353 4.320 -0.000 0.000 0.202 28 K C 2.079 178.823 176.600 0.239 0.000 1.052 28 K CA 0.856 57.240 56.287 0.162 0.000 0.965 28 K CB 0.249 32.811 32.500 0.104 0.000 0.746 28 K HN 0.011 nan 8.250 nan 0.000 0.457 29 S N 1.569 117.452 115.700 0.305 0.000 2.383 29 S HA -0.043 4.427 4.470 -0.000 0.000 0.227 29 S C 1.854 176.711 174.600 0.428 0.000 1.026 29 S CA 0.932 59.377 58.200 0.409 0.000 0.981 29 S CB -0.112 63.434 63.200 0.577 0.000 0.818 29 S HN 0.183 nan 8.310 nan 0.000 0.472 30 L N 0.520 121.982 121.223 0.399 0.000 2.141 30 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 30 L C 2.547 179.598 176.870 0.301 0.000 1.094 30 L CA 1.107 56.108 54.840 0.268 0.000 0.763 30 L CB -0.495 41.684 42.059 0.200 0.000 0.908 30 L HN 0.431 nan 8.230 nan 0.000 0.437 31 H N 0.115 119.290 119.070 0.174 0.000 2.428 31 H HA -0.076 4.480 4.556 0.000 0.000 0.296 31 H C 2.139 177.546 175.328 0.131 0.000 1.062 31 H CA 1.232 57.363 56.048 0.138 0.000 1.350 31 H CB 0.424 30.236 29.762 0.083 0.000 1.403 31 H HN 0.328 nan 8.280 nan 0.000 0.533 32 A N 0.957 123.911 122.820 0.223 0.000 1.917 32 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 32 A C 2.601 180.198 177.584 0.021 0.000 1.182 32 A CA 1.661 53.777 52.037 0.131 0.000 0.633 32 A CB -0.617 18.466 19.000 0.138 0.000 0.819 32 A HN 0.408 nan 8.150 nan 0.000 0.448 33 I N -2.691 117.860 120.570 -0.032 0.000 2.270 33 I HA -0.072 4.098 4.170 -0.000 0.000 0.239 33 I C 1.928 177.936 176.117 -0.181 0.000 1.080 33 I CA 0.927 62.087 61.300 -0.232 0.000 1.383 33 I CB -0.396 37.286 38.000 -0.531 0.000 1.097 33 I HN 0.242 nan 8.210 nan 0.000 0.420 34 F N 1.553 121.531 119.950 0.046 0.000 2.699 34 F HA -0.126 4.401 4.527 -0.000 0.000 0.298 34 F C 2.771 178.701 175.800 0.216 0.000 1.154 34 F CA 0.936 59.117 58.000 0.302 0.000 1.457 34 F CB -0.692 38.444 39.000 0.227 0.000 1.106 34 F HN 0.119 nan 8.300 nan 0.000 0.585 35 S N 1.322 117.053 115.700 0.053 0.000 2.400 35 S HA -0.304 4.166 4.470 -0.000 0.000 0.232 35 S C 2.060 176.676 174.600 0.027 0.000 1.025 35 S CA 1.330 59.499 58.200 -0.051 0.000 0.993 35 S CB -0.698 62.443 63.200 -0.099 0.000 0.808 35 S HN 0.586 nan 8.310 nan 0.000 0.478 36 R N 0.448 120.901 120.500 -0.078 0.000 2.092 36 R HA 0.077 4.417 4.340 -0.000 0.000 0.231 36 R C 1.682 177.868 176.300 -0.191 0.000 1.119 36 R CA 1.497 57.467 56.100 -0.216 0.000 0.970 36 R CB -1.099 28.936 30.300 -0.442 0.000 0.864 36 R HN 0.444 nan 8.270 nan 0.000 0.440 37 F N 0.749 120.731 119.950 0.055 0.000 2.234 37 F HA 0.201 4.727 4.527 -0.000 0.000 0.299 37 F C 1.594 177.423 175.800 0.049 0.000 1.087 37 F CA 1.400 59.409 58.000 0.016 0.000 1.340 37 F CB -0.186 38.790 39.000 -0.040 0.000 1.031 37 F HN 0.418 nan 8.300 nan 0.000 0.500 38 G N -1.390 107.632 108.800 0.369 0.000 2.356 38 G HA2 0.150 4.110 3.960 -0.000 0.000 0.281 38 G HA3 0.150 4.110 3.960 -0.000 0.000 0.281 38 G C -1.621 173.466 174.900 0.312 0.000 1.246 38 G CA -0.927 44.356 45.100 0.305 0.000 0.889 38 G HN -0.116 nan 8.290 nan 0.000 0.486 39 Q N 0.225 120.188 119.800 0.271 0.000 2.295 39 Q HA 0.517 4.857 4.340 -0.000 0.000 0.259 39 Q C -0.483 175.591 176.000 0.124 0.000 0.976 39 Q CA -0.260 55.649 55.803 0.176 0.000 0.923 39 Q CB 0.566 29.385 28.738 0.136 0.000 1.185 39 Q HN 0.367 nan 8.270 nan 0.000 0.410 40 I N 5.511 126.080 120.570 -0.001 0.000 2.315 40 I HA 0.025 4.195 4.170 -0.000 0.000 0.291 40 I C 0.777 176.881 176.117 -0.021 0.000 1.006 40 I CA -0.166 61.026 61.300 -0.180 0.000 1.265 40 I CB 1.061 38.902 38.000 -0.264 0.000 1.387 40 I HN 0.693 nan 8.210 nan 0.000 0.475 41 L N 4.114 125.302 121.223 -0.057 0.000 2.168 41 L HA 0.202 4.542 4.340 -0.000 0.000 0.203 41 L C 0.452 177.314 176.870 -0.012 0.000 1.078 41 L CA 1.012 55.846 54.840 -0.010 0.000 0.780 41 L CB 0.080 42.135 42.059 -0.007 0.000 0.939 41 L HN 0.641 nan 8.230 nan 0.000 0.451 42 D N -1.107 119.272 120.400 -0.034 0.000 2.769 42 D HA 0.343 4.983 4.640 -0.000 0.000 0.219 42 D C -1.393 174.893 176.300 -0.023 0.000 1.245 42 D CA -0.400 53.590 54.000 -0.016 0.000 0.801 42 D CB 2.290 43.082 40.800 -0.013 0.000 1.598 42 D HN -0.149 nan 8.370 nan 0.000 0.485 43 I N 3.087 123.660 120.570 0.006 0.000 2.390 43 I HA 0.254 4.424 4.170 -0.000 0.000 0.283 43 I C -0.404 175.742 176.117 0.050 0.000 1.016 43 I CA -0.679 60.631 61.300 0.016 0.000 1.151 43 I CB 1.317 39.334 38.000 0.029 0.000 1.293 43 I HN 0.139 nan 8.210 nan 0.000 0.458 44 L N 7.808 129.087 121.223 0.092 0.000 2.278 44 L HA 0.409 4.749 4.340 -0.000 0.000 0.287 44 L C -0.230 176.733 176.870 0.155 0.000 1.072 44 L CA -0.016 54.888 54.840 0.108 0.000 0.819 44 L CB 1.112 43.219 42.059 0.080 0.000 1.176 44 L HN 0.282 nan 8.230 nan 0.000 0.435 45 V N 2.529 122.502 119.914 0.099 0.000 2.531 45 V HA 0.668 4.788 4.120 -0.000 0.000 0.301 45 V C -0.210 175.926 176.094 0.071 0.000 1.034 45 V CA -0.467 61.887 62.300 0.090 0.000 0.865 45 V CB 1.949 33.811 31.823 0.066 0.000 0.995 45 V HN 0.740 nan 8.190 nan 0.000 0.424 46 S N 3.545 119.291 115.700 0.078 0.000 2.634 46 S HA 0.741 5.211 4.470 -0.000 0.000 0.296 46 S C -0.025 174.602 174.600 0.044 0.000 1.104 46 S CA -0.652 57.582 58.200 0.056 0.000 0.920 46 S CB 2.140 65.379 63.200 0.064 0.000 1.111 46 S HN 0.704 nan 8.310 nan 0.000 0.493 47 R N 1.115 121.633 120.500 0.030 0.000 2.596 47 R HA 0.320 4.660 4.340 -0.000 0.000 0.369 47 R C 0.021 176.333 176.300 0.021 0.000 1.042 47 R CA 0.011 56.122 56.100 0.019 0.000 1.120 47 R CB 0.250 30.554 30.300 0.006 0.000 1.353 47 R HN 0.704 nan 8.270 nan 0.000 0.564 48 S N -0.683 115.034 115.700 0.030 0.000 2.593 48 S HA 0.006 4.476 4.470 -0.000 0.000 0.269 48 S C 1.256 175.876 174.600 0.033 0.000 1.334 48 S CA -0.653 57.564 58.200 0.029 0.000 1.015 48 S CB 1.042 64.261 63.200 0.032 0.000 0.912 48 S HN 0.224 nan 8.310 nan 0.000 0.541 49 L N 0.965 122.204 121.223 0.027 0.000 2.137 49 L HA -0.128 4.212 4.340 -0.000 0.000 0.213 49 L C 2.397 179.291 176.870 0.040 0.000 1.085 49 L CA 1.949 56.806 54.840 0.028 0.000 0.760 49 L CB -0.506 41.567 42.059 0.023 0.000 0.893 49 L HN 0.917 nan 8.230 nan 0.000 0.434 50 K N -2.022 118.407 120.400 0.048 0.000 2.262 50 K HA 0.019 4.339 4.320 -0.000 0.000 0.200 50 K C 1.253 177.910 176.600 0.094 0.000 1.049 50 K CA 0.668 56.994 56.287 0.065 0.000 0.979 50 K CB 0.210 32.746 32.500 0.059 0.000 0.773 50 K HN 0.262 nan 8.250 nan 0.000 0.474 51 M N 1.454 121.109 119.600 0.092 0.000 2.347 51 M HA 0.104 4.584 4.480 -0.000 0.000 0.302 51 M C -0.211 176.143 176.300 0.090 0.000 1.051 51 M CA -0.044 55.331 55.300 0.126 0.000 0.988 51 M CB 0.635 33.319 32.600 0.141 0.000 1.475 51 M HN 0.028 nan 8.290 nan 0.000 0.530 52 R N -0.171 120.364 120.500 0.058 0.000 2.641 52 R HA 0.485 4.825 4.340 -0.000 0.000 0.269 52 R C 0.966 177.278 176.300 0.020 0.000 1.074 52 R CA 0.775 56.894 56.100 0.032 0.000 1.133 52 R CB -0.039 30.273 30.300 0.020 0.000 1.029 52 R HN 0.272 nan 8.270 nan 0.000 0.488 53 G N 0.543 109.343 108.800 0.001 0.000 2.155 53 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.257 53 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.257 53 G C -0.355 174.510 174.900 -0.059 0.000 0.983 53 G CA 0.709 45.801 45.100 -0.013 0.000 0.676 53 G HN 0.673 nan 8.290 nan 0.000 0.528 54 Q N -0.863 118.889 119.800 -0.080 0.000 2.423 54 Q HA 0.807 5.147 4.340 -0.000 0.000 0.278 54 Q C -0.253 175.622 176.000 -0.207 0.000 1.097 54 Q CA -0.217 55.440 55.803 -0.243 0.000 0.809 54 Q CB 2.444 31.054 28.738 -0.213 0.000 1.391 54 Q HN 1.009 nan 8.270 nan 0.000 0.428 55 A N 1.172 123.744 122.820 -0.413 0.000 2.539 55 A HA 0.811 5.131 4.320 -0.000 0.000 0.296 55 A C -1.815 175.486 177.584 -0.472 0.000 1.073 55 A CA -0.561 51.327 52.037 -0.249 0.000 0.700 55 A CB 1.059 19.974 19.000 -0.142 0.000 1.296 55 A HN 0.593 nan 8.150 nan 0.000 0.405 56 F N 1.524 121.421 119.950 -0.088 0.000 2.434 56 F HA 0.418 4.945 4.527 -0.000 0.000 0.367 56 F C -0.023 175.708 175.800 -0.116 0.000 1.093 56 F CA -0.542 57.423 58.000 -0.059 0.000 1.085 56 F CB 1.919 40.925 39.000 0.011 0.000 1.322 56 F HN 0.265 nan 8.300 nan 0.000 0.452 57 V N 5.153 125.005 119.914 -0.103 0.000 2.432 57 V HA 0.253 4.373 4.120 -0.000 0.000 0.271 57 V C 0.373 176.346 176.094 -0.201 0.000 1.046 57 V CA -0.408 61.732 62.300 -0.268 0.000 0.945 57 V CB 0.886 32.358 31.823 -0.584 0.000 0.992 57 V HN 0.475 nan 8.190 nan 0.000 0.471 58 I N 5.849 126.295 120.570 -0.206 0.000 2.312 58 I HA 0.412 4.582 4.170 -0.000 0.000 0.290 58 I C -0.493 175.505 176.117 -0.199 0.000 1.008 58 I CA -0.062 61.194 61.300 -0.073 0.000 1.226 58 I CB 0.875 38.875 38.000 -0.000 0.000 1.371 58 I HN 0.396 nan 8.210 nan 0.000 0.468 59 F N 5.339 125.343 119.950 0.090 0.000 2.425 59 F HA 0.337 4.864 4.527 0.000 0.000 0.331 59 F C 1.448 177.345 175.800 0.161 0.000 1.085 59 F CA -0.505 57.558 58.000 0.105 0.000 1.028 59 F CB 1.456 40.510 39.000 0.091 0.000 1.177 59 F HN 0.422 nan 8.300 nan 0.000 0.487 60 K N 0.520 121.109 120.400 0.315 0.000 2.057 60 K HA -0.048 4.272 4.320 -0.000 0.000 0.206 60 K C -0.057 176.749 176.600 0.345 0.000 1.050 60 K CA 1.241 57.671 56.287 0.239 0.000 0.935 60 K CB 0.231 32.825 32.500 0.157 0.000 0.715 60 K HN 0.511 nan 8.250 nan 0.000 0.439 61 E N 0.514 120.895 120.200 0.301 0.000 2.195 61 E HA 0.070 4.420 4.350 -0.000 0.000 0.271 61 E C 1.029 177.673 176.600 0.074 0.000 0.923 61 E CA -0.253 56.264 56.400 0.194 0.000 0.790 61 E CB 2.171 31.939 29.700 0.113 0.000 1.155 61 E HN -0.155 nan 8.360 nan 0.000 0.402 62 V N 1.556 121.392 119.914 -0.130 0.000 2.407 62 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 62 V C 2.310 178.330 176.094 -0.123 0.000 1.055 62 V CA 2.042 64.207 62.300 -0.226 0.000 1.049 62 V CB -0.493 31.121 31.823 -0.347 0.000 0.662 62 V HN 0.670 nan 8.190 nan 0.000 0.455 63 S N 0.129 115.781 115.700 -0.080 0.000 2.387 63 S HA -0.240 4.230 4.470 -0.000 0.000 0.230 63 S C 2.178 176.726 174.600 -0.086 0.000 1.035 63 S CA 2.169 60.335 58.200 -0.057 0.000 1.014 63 S CB -0.294 62.893 63.200 -0.022 0.000 0.836 63 S HN 0.677 nan 8.310 nan 0.000 0.466 64 S N 0.756 116.382 115.700 -0.124 0.000 2.414 64 S HA 0.183 4.653 4.470 -0.000 0.000 0.227 64 S C 2.140 176.282 174.600 -0.763 0.000 1.022 64 S CA 0.779 58.805 58.200 -0.289 0.000 0.958 64 S CB -0.385 62.728 63.200 -0.144 0.000 0.797 64 S HN 0.671 nan 8.310 nan 0.000 0.493 65 A N 1.393 123.860 122.820 -0.590 0.000 1.929 65 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 65 A C 2.259 179.703 177.584 -0.234 0.000 1.176 65 A CA 1.680 53.417 52.037 -0.500 0.000 0.628 65 A CB -1.097 17.902 19.000 -0.002 0.000 0.816 65 A HN 0.436 nan 8.150 nan 0.000 0.444 66 T N 0.974 115.480 114.554 -0.080 0.000 2.668 66 T HA -0.139 4.211 4.350 -0.000 0.000 0.262 66 T C 1.866 176.490 174.700 -0.127 0.000 1.045 66 T CA 1.458 63.569 62.100 0.018 0.000 1.152 66 T CB -0.434 68.467 68.868 0.056 0.000 0.864 66 T HN 0.486 nan 8.240 nan 0.000 0.419 67 N N 1.662 120.277 118.700 -0.142 0.000 2.094 67 N HA -0.107 4.633 4.740 -0.000 0.000 0.191 67 N C 2.094 177.360 175.510 -0.407 0.000 1.023 67 N CA 1.449 54.442 53.050 -0.095 0.000 0.857 67 N CB -0.625 37.943 38.487 0.135 0.000 1.013 67 N HN 0.440 nan 8.380 nan 0.000 0.426 68 A N 1.233 123.543 122.820 -0.850 0.000 1.908 68 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 68 A C 2.371 179.655 177.584 -0.499 0.000 1.181 68 A CA 1.059 52.384 52.037 -1.187 0.000 0.627 68 A CB -0.776 17.758 19.000 -0.776 0.000 0.818 68 A HN 0.306 nan 8.150 nan 0.000 0.445 69 L N -1.058 119.951 121.223 -0.357 0.000 2.056 69 L HA -0.135 4.205 4.340 -0.000 0.000 0.207 69 L C 2.676 179.432 176.870 -0.189 0.000 1.078 69 L CA 1.082 55.757 54.840 -0.276 0.000 0.749 69 L CB -0.236 41.565 42.059 -0.430 0.000 0.901 69 L HN 0.245 nan 8.230 nan 0.000 0.433 70 R N -0.403 120.001 120.500 -0.160 0.000 2.073 70 R HA -0.088 4.252 4.340 -0.000 0.000 0.234 70 R C 2.250 178.522 176.300 -0.048 0.000 1.134 70 R CA 1.759 57.813 56.100 -0.077 0.000 0.952 70 R CB -0.942 29.336 30.300 -0.038 0.000 0.850 70 R HN 0.426 nan 8.270 nan 0.000 0.433 71 S N 0.675 116.343 115.700 -0.055 0.000 2.341 71 S HA 0.041 4.511 4.470 -0.000 0.000 0.216 71 S C 1.819 176.408 174.600 -0.018 0.000 1.034 71 S CA 0.686 58.898 58.200 0.020 0.000 0.964 71 S CB -0.003 63.318 63.200 0.202 0.000 0.882 71 S HN 0.109 nan 8.310 nan 0.000 0.469 72 M N 1.580 121.115 119.600 -0.109 0.000 2.659 72 M HA 0.218 4.698 4.480 -0.000 0.000 0.243 72 M C 0.573 176.890 176.300 0.027 0.000 1.111 72 M CA 0.186 55.411 55.300 -0.125 0.000 1.070 72 M CB -1.639 30.770 32.600 -0.319 0.000 1.525 72 M HN 0.228 nan 8.290 nan 0.000 0.517 73 Q N 1.034 120.840 119.800 0.010 0.000 2.269 73 Q HA 0.282 4.622 4.340 -0.000 0.000 0.300 73 Q C 1.232 177.279 176.000 0.079 0.000 1.070 73 Q CA 1.642 57.462 55.803 0.028 0.000 0.957 73 Q CB 0.019 28.752 28.738 -0.008 0.000 1.131 73 Q HN 0.677 nan 8.270 nan 0.000 0.377 74 G N 3.552 112.402 108.800 0.083 0.000 2.189 74 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.267 74 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.267 74 G C -0.013 174.957 174.900 0.117 0.000 0.975 74 G CA 0.184 45.333 45.100 0.082 0.000 0.644 74 G HN 0.687 nan 8.290 nan 0.000 0.537 75 F N 2.819 122.777 119.950 0.012 0.000 2.602 75 F HA 0.460 4.987 4.527 -0.000 0.000 0.385 75 F C -1.567 174.276 175.800 0.072 0.000 1.063 75 F CA -1.568 56.444 58.000 0.020 0.000 1.233 75 F CB 0.804 39.791 39.000 -0.022 0.000 1.067 75 F HN -0.029 nan 8.300 nan 0.000 0.564 76 P HA 0.071 nan 4.420 nan 0.000 0.276 76 P C -1.291 175.881 177.300 -0.213 0.000 1.264 76 P CA 0.311 63.233 63.100 -0.296 0.000 0.769 76 P CB 0.190 31.689 31.700 -0.335 0.000 0.840 77 F N 5.512 125.414 119.950 -0.079 0.000 2.659 77 F HA 0.328 4.855 4.527 -0.000 0.000 0.342 77 F C -0.691 175.181 175.800 0.120 0.000 1.168 77 F CA -0.806 57.217 58.000 0.039 0.000 1.003 77 F CB 0.534 39.673 39.000 0.232 0.000 1.267 77 F HN 0.259 nan 8.300 nan 0.000 0.463 78 Y N 5.140 125.232 120.300 -0.346 0.000 3.305 78 Y HA -0.278 4.272 4.550 -0.000 0.000 0.209 78 Y C 0.825 176.645 175.900 -0.132 0.000 1.354 78 Y CA 1.169 59.098 58.100 -0.285 0.000 1.392 78 Y CB -1.982 36.256 38.460 -0.370 0.000 1.446 78 Y HN 0.818 nan 8.280 nan 0.000 0.553 79 D N -2.791 117.607 120.400 -0.004 0.000 2.653 79 D HA -0.214 4.426 4.640 -0.000 0.000 0.184 79 D C 0.194 176.499 176.300 0.008 0.000 0.993 79 D CA 1.848 55.844 54.000 -0.006 0.000 1.027 79 D CB -0.463 40.341 40.800 0.006 0.000 1.089 79 D HN 0.536 nan 8.370 nan 0.000 0.447 80 K N 0.686 121.115 120.400 0.049 0.000 2.292 80 K HA 0.418 4.738 4.320 -0.000 0.000 0.257 80 K C -2.691 173.962 176.600 0.089 0.000 0.940 80 K CA -1.828 54.496 56.287 0.061 0.000 0.811 80 K CB 2.194 34.739 32.500 0.075 0.000 1.120 80 K HN -0.064 nan 8.250 nan 0.000 0.428 81 P HA 0.082 nan 4.420 nan 0.000 0.276 81 P C -0.537 176.824 177.300 0.102 0.000 1.243 81 P CA -0.008 63.130 63.100 0.065 0.000 0.768 81 P CB 0.570 32.288 31.700 0.030 0.000 0.856 82 M N 3.075 122.764 119.600 0.148 0.000 2.243 82 M HA 0.209 4.689 4.480 -0.000 0.000 0.341 82 M C 0.964 177.305 176.300 0.069 0.000 1.130 82 M CA 0.453 55.831 55.300 0.130 0.000 1.162 82 M CB 0.568 33.266 32.600 0.164 0.000 1.497 82 M HN 0.247 nan 8.290 nan 0.000 0.456 83 R N 3.218 123.734 120.500 0.028 0.000 2.409 83 R HA 0.618 4.958 4.340 -0.000 0.000 0.313 83 R C -1.759 174.523 176.300 -0.029 0.000 0.953 83 R CA -0.358 55.747 56.100 0.009 0.000 0.849 83 R CB 0.807 31.121 30.300 0.022 0.000 1.171 83 R HN 0.726 nan 8.270 nan 0.000 0.458 84 I N 4.352 124.898 120.570 -0.039 0.000 2.389 84 I HA 0.299 4.469 4.170 -0.000 0.000 0.288 84 I C -0.200 175.853 176.117 -0.107 0.000 0.999 84 I CA -0.612 60.635 61.300 -0.089 0.000 1.129 84 I CB 1.945 39.876 38.000 -0.114 0.000 1.288 84 I HN 0.529 nan 8.210 nan 0.000 0.444 85 Q N 4.046 123.816 119.800 -0.050 0.000 2.445 85 Q HA 0.518 4.858 4.340 -0.000 0.000 0.281 85 Q C -1.455 174.482 176.000 -0.104 0.000 1.101 85 Q CA -1.027 54.729 55.803 -0.077 0.000 0.833 85 Q CB 2.275 31.043 28.738 0.051 0.000 1.416 85 Q HN 0.359 nan 8.270 nan 0.000 0.451 86 Y N 0.444 120.768 120.300 0.041 0.000 2.336 86 Y HA 0.312 4.862 4.550 -0.000 0.000 0.331 86 Y C 0.464 176.410 175.900 0.076 0.000 1.211 86 Y CA -0.521 57.607 58.100 0.048 0.000 1.346 86 Y CB 0.619 39.091 38.460 0.020 0.000 1.271 86 Y HN 0.622 nan 8.280 nan 0.000 0.538 87 A N 2.419 125.422 122.820 0.306 0.000 2.520 87 A HA 0.400 4.720 4.320 -0.000 0.000 0.245 87 A C 1.511 179.198 177.584 0.172 0.000 1.072 87 A CA 0.057 52.255 52.037 0.268 0.000 0.761 87 A CB -0.123 19.076 19.000 0.333 0.000 1.004 87 A HN 0.990 nan 8.150 nan 0.000 0.499 88 K N 1.662 122.127 120.400 0.109 0.000 2.103 88 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 88 K C 1.001 177.634 176.600 0.055 0.000 1.048 88 K CA 2.222 58.543 56.287 0.056 0.000 0.930 88 K CB -1.062 31.446 32.500 0.015 0.000 0.716 88 K HN 1.440 nan 8.250 nan 0.000 0.444 89 T N -2.339 112.256 114.554 0.068 0.000 2.906 89 T HA 0.472 4.822 4.350 -0.000 0.000 0.295 89 T C -1.135 173.604 174.700 0.065 0.000 1.075 89 T CA -0.909 61.220 62.100 0.048 0.000 1.005 89 T CB 1.718 70.600 68.868 0.023 0.000 1.136 89 T HN 0.150 nan 8.240 nan 0.000 0.498 90 D N 1.444 121.876 120.400 0.053 0.000 2.423 90 D HA 0.276 4.916 4.640 -0.000 0.000 0.238 90 D C 0.235 176.553 176.300 0.030 0.000 1.142 90 D CA 0.343 54.380 54.000 0.062 0.000 0.884 90 D CB 1.060 41.889 40.800 0.049 0.000 1.199 90 D HN 0.493 nan 8.370 nan 0.000 0.438 91 S N 1.016 116.735 115.700 0.032 0.000 2.601 91 S HA 0.031 4.501 4.470 -0.000 0.000 0.271 91 S C 0.918 175.498 174.600 -0.032 0.000 1.305 91 S CA -0.808 57.387 58.200 -0.009 0.000 1.022 91 S CB 0.995 64.199 63.200 0.007 0.000 0.940 91 S HN 0.321 nan 8.310 nan 0.000 0.525 92 D N 1.600 121.972 120.400 -0.047 0.000 2.149 92 D HA -0.118 4.522 4.640 -0.000 0.000 0.198 92 D C 1.623 177.897 176.300 -0.044 0.000 0.990 92 D CA 0.948 54.921 54.000 -0.045 0.000 0.839 92 D CB -0.148 40.622 40.800 -0.050 0.000 0.948 92 D HN 0.522 nan 8.370 nan 0.000 0.460 93 I N 0.344 120.887 120.570 -0.045 0.000 2.614 93 I HA -0.136 4.034 4.170 -0.000 0.000 0.258 93 I C 0.515 176.593 176.117 -0.064 0.000 1.189 93 I CA 0.389 61.662 61.300 -0.045 0.000 1.462 93 I CB 0.282 38.260 38.000 -0.037 0.000 1.092 93 I HN -0.189 nan 8.210 nan 0.000 0.442 94 I N 0.000 120.520 120.570 -0.083 0.000 2.984 94 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 94 I CA 0.000 61.213 61.300 -0.145 0.000 1.566 94 I CB 0.000 37.865 38.000 -0.225 0.000 1.214 94 I HN 0.000 nan 8.210 nan 0.000 0.494