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 5bu4_1_A DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.567 177.584 -0.028 0.000 1.274 1 A CA 0.000 52.021 52.037 -0.026 0.000 0.836 1 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 2 c N 0.949 119.528 118.600 -0.034 0.000 2.365 2 c HA 0.500 5.074 4.570 0.006 0.000 0.351 2 c C 1.316 175.370 174.090 -0.059 0.000 1.240 2 c CA -0.362 55.952 56.329 -0.025 0.000 2.062 2 c CB 0.616 43.112 42.510 -0.023 0.000 2.387 2 c HN 0.879 nan 8.230 nan 0.000 0.537 3 D N 0.075 120.440 120.400 -0.057 0.000 2.144 3 D HA -0.041 4.602 4.640 0.006 0.000 0.200 3 D C -0.245 175.727 176.300 -0.546 0.000 0.978 3 D CA 1.787 55.639 54.000 -0.247 0.000 0.833 3 D CB 0.128 40.828 40.800 -0.167 0.000 0.961 3 D HN 0.659 nan 8.370 nan 0.000 0.470 4 Y N -0.532 119.807 120.300 0.065 0.000 2.425 4 Y HA 0.330 4.882 4.550 0.004 0.000 0.344 4 Y C -0.096 175.851 175.900 0.078 0.000 0.969 4 Y CA -0.748 57.397 58.100 0.075 0.000 1.052 4 Y CB 2.283 40.811 38.460 0.114 0.000 1.215 4 Y HN -0.423 nan 8.280 nan 0.000 0.451 5 T N 2.604 117.252 114.554 0.156 0.000 2.791 5 T HA 0.343 4.696 4.350 0.006 0.000 0.288 5 T C -0.955 173.810 174.700 0.109 0.000 0.999 5 T CA -0.451 61.700 62.100 0.085 0.000 0.952 5 T CB 0.131 69.014 68.868 0.025 0.000 0.938 5 T HN 0.656 nan 8.240 nan 0.000 0.444 6 c N 4.339 123.004 118.600 0.108 0.000 2.242 6 c HA 0.758 5.332 4.570 0.006 0.000 0.317 6 c C 1.589 175.721 174.090 0.071 0.000 1.087 6 c CA -0.159 56.245 56.329 0.125 0.000 1.535 6 c CB -1.187 41.454 42.510 0.219 0.000 1.893 6 c HN 1.297 nan 8.230 nan 0.000 0.426 7 G N 3.582 112.416 108.800 0.057 0.000 2.536 7 G HA2 -0.315 3.649 3.960 0.006 0.000 0.280 7 G HA3 -0.315 3.649 3.960 0.006 0.000 0.280 7 G C 1.147 176.053 174.900 0.010 0.000 1.152 7 G CA 0.720 45.843 45.100 0.037 0.000 0.970 7 G HN 1.231 nan 8.290 nan 0.000 0.549 8 S N 0.701 116.398 115.700 -0.004 0.000 2.575 8 S HA 0.251 4.724 4.470 0.006 0.000 0.215 8 S C 0.628 175.183 174.600 -0.076 0.000 0.966 8 S CA 0.823 59.005 58.200 -0.030 0.000 0.911 8 S CB 0.019 63.207 63.200 -0.020 0.000 0.780 8 S HN 0.607 nan 8.310 nan 0.000 0.514 9 N N 1.642 120.281 118.700 -0.101 0.000 2.472 9 N HA 0.320 5.064 4.740 0.006 0.000 0.277 9 N C -1.250 174.001 175.510 -0.432 0.000 1.081 9 N CA -0.382 52.506 53.050 -0.270 0.000 0.973 9 N CB 1.315 39.667 38.487 -0.225 0.000 1.105 9 N HN 0.339 nan 8.380 nan 0.000 0.470 10 c N 4.743 123.039 118.600 -0.508 0.000 2.298 10 c HA 0.586 5.160 4.570 0.006 0.000 0.323 10 c C -1.197 172.597 174.090 -0.494 0.000 1.284 10 c CA -0.565 55.552 56.329 -0.353 0.000 1.577 10 c CB -1.521 40.882 42.510 -0.179 0.000 2.249 10 c HN 0.588 nan 8.230 nan 0.000 0.497 11 Y N 3.665 124.011 120.300 0.076 0.000 2.446 11 Y HA 0.541 5.095 4.550 0.007 0.000 0.345 11 Y C 0.760 176.732 175.900 0.121 0.000 0.984 11 Y CA -0.440 57.716 58.100 0.094 0.000 1.058 11 Y CB 1.820 40.346 38.460 0.110 0.000 1.220 11 Y HN 0.762 nan 8.280 nan 0.000 0.455 12 S N -0.153 115.695 115.700 0.248 0.000 2.669 12 S HA 0.248 4.722 4.470 0.006 0.000 0.270 12 S C 1.016 175.745 174.600 0.215 0.000 1.225 12 S CA -0.319 57.985 58.200 0.172 0.000 0.991 12 S CB 1.425 64.686 63.200 0.101 0.000 0.987 12 S HN 0.654 nan 8.310 nan 0.000 0.552 13 S N 1.462 117.264 115.700 0.170 0.000 2.380 13 S HA -0.179 4.295 4.470 0.006 0.000 0.229 13 S C 2.260 176.916 174.600 0.094 0.000 1.043 13 S CA 1.904 60.201 58.200 0.163 0.000 1.038 13 S CB -0.907 62.352 63.200 0.099 0.000 0.872 13 S HN 0.954 nan 8.310 nan 0.000 0.456 14 S N 1.663 117.406 115.700 0.071 0.000 2.383 14 S HA -0.128 4.346 4.470 0.006 0.000 0.227 14 S C 1.385 176.011 174.600 0.044 0.000 1.026 14 S CA 1.095 59.321 58.200 0.044 0.000 0.981 14 S CB -0.510 62.712 63.200 0.037 0.000 0.818 14 S HN 0.362 nan 8.310 nan 0.000 0.472 15 D N 1.757 122.204 120.400 0.077 0.000 2.104 15 D HA -0.073 4.571 4.640 0.006 0.000 0.194 15 D C 2.156 178.450 176.300 -0.010 0.000 0.994 15 D CA 1.288 55.332 54.000 0.073 0.000 0.830 15 D CB -0.576 40.333 40.800 0.182 0.000 0.959 15 D HN 0.346 nan 8.370 nan 0.000 0.452 16 V N 1.436 121.331 119.914 -0.033 0.000 2.307 16 V HA -0.231 3.893 4.120 0.006 0.000 0.245 16 V C 2.706 178.747 176.094 -0.090 0.000 1.045 16 V CA 1.998 64.221 62.300 -0.129 0.000 1.024 16 V CB -0.684 31.032 31.823 -0.178 0.000 0.651 16 V HN 0.273 nan 8.190 nan 0.000 0.449 17 S N -0.508 115.161 115.700 -0.053 0.000 2.382 17 S HA -0.239 4.235 4.470 0.006 0.000 0.228 17 S C 1.938 176.499 174.600 -0.066 0.000 1.027 17 S CA 2.036 60.197 58.200 -0.066 0.000 0.991 17 S CB -0.866 62.308 63.200 -0.044 0.000 0.823 17 S HN 0.566 nan 8.310 nan 0.000 0.469 18 T N 2.625 117.160 114.554 -0.032 0.000 2.708 18 T HA 0.096 4.450 4.350 0.006 0.000 0.266 18 T C 2.246 176.945 174.700 -0.002 0.000 1.037 18 T CA 1.457 63.548 62.100 -0.015 0.000 1.146 18 T CB -0.855 68.022 68.868 0.015 0.000 0.865 18 T HN 0.643 nan 8.240 nan 0.000 0.435 19 A N 1.115 123.952 122.820 0.029 0.000 1.902 19 A HA -0.155 4.169 4.320 0.006 0.000 0.217 19 A C 2.280 179.884 177.584 0.033 0.000 1.181 19 A CA 1.854 53.986 52.037 0.158 0.000 0.623 19 A CB -0.760 18.332 19.000 0.152 0.000 0.818 19 A HN 0.564 nan 8.150 nan 0.000 0.443 20 Q N -0.476 119.278 119.800 -0.077 0.000 2.050 20 Q HA -0.155 4.189 4.340 0.006 0.000 0.202 20 Q C 2.215 177.966 176.000 -0.415 0.000 0.980 20 Q CA 1.708 57.366 55.803 -0.240 0.000 0.840 20 Q CB -0.363 28.251 28.738 -0.208 0.000 0.898 20 Q HN 0.592 nan 8.270 nan 0.000 0.424 21 A N 0.880 123.538 122.820 -0.270 0.000 1.883 21 A HA -0.170 4.154 4.320 0.006 0.000 0.217 21 A C 2.312 179.725 177.584 -0.286 0.000 1.186 21 A CA 1.899 53.794 52.037 -0.236 0.000 0.624 21 A CB -1.105 17.811 19.000 -0.141 0.000 0.822 21 A HN 0.581 nan 8.150 nan 0.000 0.444 22 A N -0.661 121.979 122.820 -0.300 0.000 1.908 22 A HA 0.095 4.419 4.320 0.006 0.000 0.218 22 A C 2.396 179.496 177.584 -0.807 0.000 1.181 22 A CA 2.034 53.837 52.037 -0.391 0.000 0.627 22 A CB -1.324 17.563 19.000 -0.188 0.000 0.818 22 A HN 0.749 nan 8.150 nan 0.000 0.445 23 G N -2.172 105.895 108.800 -1.222 0.000 2.394 23 G HA2 -0.199 3.765 3.960 0.006 0.000 0.215 23 G HA3 -0.199 3.765 3.960 0.006 0.000 0.215 23 G C 1.545 176.060 174.900 -0.640 0.000 1.165 23 G CA 1.128 45.393 45.100 -1.392 0.000 0.784 23 G HN 0.534 nan 8.290 nan 0.000 0.535 24 Y N 1.541 121.289 120.300 -0.919 0.000 2.200 24 Y HA -0.064 4.494 4.550 0.013 0.000 0.290 24 Y C 2.733 178.450 175.900 -0.304 0.000 1.137 24 Y CA 1.938 59.620 58.100 -0.696 0.000 1.163 24 Y CB -0.130 37.891 38.460 -0.732 0.000 0.988 24 Y HN 0.188 nan 8.280 nan 0.000 0.518 25 K N 0.388 120.591 120.400 -0.328 0.000 2.032 25 K HA -0.166 4.157 4.320 0.006 0.000 0.209 25 K C 1.986 178.417 176.600 -0.282 0.000 1.048 25 K CA 1.992 58.109 56.287 -0.284 0.000 0.927 25 K CB -0.689 31.695 32.500 -0.194 0.000 0.712 25 K HN 0.440 nan 8.250 nan 0.000 0.441 26 L N -0.174 120.888 121.223 -0.269 0.000 2.079 26 L HA -0.216 4.128 4.340 0.006 0.000 0.210 26 L C 2.556 179.333 176.870 -0.156 0.000 1.081 26 L CA 1.768 56.504 54.840 -0.173 0.000 0.752 26 L CB -0.603 41.370 42.059 -0.144 0.000 0.896 26 L HN 0.442 nan 8.230 nan 0.000 0.433 27 H N 0.135 119.036 119.070 -0.281 0.000 2.326 27 H HA -0.148 4.411 4.556 0.005 0.000 0.301 27 H C 2.117 177.229 175.328 -0.361 0.000 1.081 27 H CA 1.773 57.641 56.048 -0.300 0.000 1.334 27 H CB 0.100 29.654 29.762 -0.347 0.000 1.385 27 H HN 0.266 nan 8.280 nan 0.000 0.504 28 E N -0.176 119.650 120.200 -0.623 0.000 2.077 28 E HA -0.157 4.197 4.350 0.006 0.000 0.193 28 E C 1.337 177.715 176.600 -0.371 0.000 0.989 28 E CA 1.274 57.332 56.400 -0.570 0.000 0.800 28 E CB -0.014 29.377 29.700 -0.515 0.000 0.746 28 E HN 0.631 nan 8.360 nan 0.000 0.452 29 D N -0.624 119.607 120.400 -0.281 0.000 2.348 29 D HA -0.003 4.640 4.640 0.006 0.000 0.216 29 D C 0.995 177.201 176.300 -0.157 0.000 0.970 29 D CA 0.905 54.796 54.000 -0.182 0.000 0.889 29 D CB 0.162 40.882 40.800 -0.133 0.000 0.912 29 D HN 0.311 nan 8.370 nan 0.000 0.524 30 G N 1.212 109.891 108.800 -0.201 0.000 2.246 30 G HA2 -0.298 3.666 3.960 0.006 0.000 0.273 30 G HA3 -0.298 3.666 3.960 0.006 0.000 0.273 30 G C -0.020 174.844 174.900 -0.061 0.000 1.055 30 G CA 0.150 45.166 45.100 -0.139 0.000 0.851 30 G HN 0.354 nan 8.290 nan 0.000 0.500 31 E N -0.536 119.638 120.200 -0.045 0.000 2.263 31 E HA 0.749 5.103 4.350 0.006 0.000 0.264 31 E C 0.369 177.014 176.600 0.076 0.000 0.923 31 E CA -0.185 56.222 56.400 0.011 0.000 0.802 31 E CB 1.840 31.538 29.700 -0.003 0.000 1.228 31 E HN 0.427 nan 8.360 nan 0.000 0.417 32 T N -2.060 112.566 114.554 0.119 0.000 2.865 32 T HA 0.700 5.054 4.350 0.006 0.000 0.294 32 T C -1.125 173.717 174.700 0.238 0.000 1.119 32 T CA -0.800 61.428 62.100 0.213 0.000 1.007 32 T CB 1.629 70.618 68.868 0.202 0.000 1.225 32 T HN 0.284 nan 8.240 nan 0.000 0.515 33 V N -0.254 119.874 119.914 0.357 0.000 2.971 33 V HA 0.830 4.954 4.120 0.006 0.000 0.309 33 V C 0.041 176.365 176.094 0.383 0.000 1.130 33 V CA 0.904 63.391 62.300 0.312 0.000 0.964 33 V CB 1.006 33.031 31.823 0.336 0.000 1.029 33 V HN 2.267 nan 8.190 nan 0.000 0.427 34 G N 4.089 113.041 108.800 0.253 0.000 2.690 34 G HA2 -0.112 3.851 3.960 0.006 0.000 0.686 34 G HA3 -0.112 3.851 3.960 0.006 0.000 0.686 34 G C 0.415 175.436 174.900 0.202 0.000 1.277 34 G CA 0.003 45.286 45.100 0.305 0.000 0.799 34 G HN 1.478 nan 8.290 nan 0.000 0.613 35 S N 0.266 116.068 115.700 0.169 0.000 2.419 35 S HA -0.095 4.379 4.470 0.006 0.000 0.233 35 S C 1.896 176.527 174.600 0.051 0.000 1.016 35 S CA 1.537 59.796 58.200 0.098 0.000 0.974 35 S CB -0.167 63.086 63.200 0.088 0.000 0.786 35 S HN 0.628 nan 8.310 nan 0.000 0.492 36 N N 1.184 119.899 118.700 0.025 0.000 2.322 36 N HA 0.159 4.903 4.740 0.006 0.000 0.194 36 N C -0.318 175.035 175.510 -0.262 0.000 1.126 36 N CA 0.087 53.042 53.050 -0.159 0.000 0.845 36 N CB 0.161 38.501 38.487 -0.245 0.000 0.976 36 N HN 0.050 nan 8.380 nan 0.000 0.475 37 S N 0.811 116.472 115.700 -0.065 0.000 3.572 37 S HA -0.208 4.266 4.470 0.006 0.000 0.394 37 S C -0.563 174.106 174.600 0.115 0.000 0.923 37 S CA 0.290 58.522 58.200 0.053 0.000 1.291 37 S CB -1.763 61.465 63.200 0.047 0.000 0.914 37 S HN 0.337 nan 8.310 nan 0.000 0.545 38 Y N 1.489 122.018 120.300 0.382 0.000 2.301 38 Y HA 0.466 5.020 4.550 0.005 0.000 0.325 38 Y C -1.459 174.792 175.900 0.584 0.000 1.203 38 Y CA -2.118 56.233 58.100 0.418 0.000 1.255 38 Y CB 0.404 38.990 38.460 0.210 0.000 1.232 38 Y HN 0.151 nan 8.280 nan 0.000 0.501 39 P HA 0.099 nan 4.420 nan 0.000 0.274 39 P C -0.973 176.572 177.300 0.408 0.000 1.231 39 P CA 0.244 63.717 63.100 0.620 0.000 0.790 39 P CB 1.104 33.123 31.700 0.531 0.000 0.951 40 H N -0.685 118.608 119.070 0.371 0.000 2.960 40 H HA 0.482 5.042 4.556 0.007 0.000 0.338 40 H C -0.775 174.730 175.328 0.295 0.000 1.261 40 H CA -1.288 54.930 56.048 0.283 0.000 1.136 40 H CB 1.022 30.861 29.762 0.128 0.000 1.875 40 H HN 0.215 nan 8.280 nan 0.000 0.550 41 K N 0.656 121.329 120.400 0.455 0.000 2.436 41 K HA 0.026 4.350 4.320 0.006 0.000 0.275 41 K C -1.367 175.359 176.600 0.210 0.000 0.999 41 K CA -0.108 56.261 56.287 0.137 0.000 0.980 41 K CB 0.247 32.783 32.500 0.059 0.000 0.919 41 K HN 0.476 nan 8.250 nan 0.000 0.484 42 Y N 4.470 124.711 120.300 -0.098 0.000 2.342 42 Y HA 0.264 4.816 4.550 0.004 0.000 0.338 42 Y C 0.210 176.064 175.900 -0.077 0.000 0.965 42 Y CA -0.597 57.469 58.100 -0.057 0.000 1.159 42 Y CB 0.915 39.302 38.460 -0.121 0.000 1.157 42 Y HN 0.729 nan 8.280 nan 0.000 0.486 43 N N 3.898 122.125 118.700 -0.788 0.000 2.467 43 N HA -0.127 4.616 4.740 0.006 0.000 0.184 43 N C -0.023 175.023 175.510 -0.773 0.000 1.106 43 N CA 0.574 53.172 53.050 -0.754 0.000 0.892 43 N CB -0.136 37.719 38.487 -1.054 0.000 0.969 43 N HN 0.747 nan 8.380 nan 0.000 0.454 44 N N 0.324 118.297 118.700 -1.212 0.000 2.725 44 N HA -0.222 4.522 4.740 0.006 0.000 0.251 44 N C -0.061 175.234 175.510 -0.358 0.000 1.031 44 N CA 0.161 52.832 53.050 -0.632 0.000 0.720 44 N CB -1.494 36.955 38.487 -0.063 0.000 0.930 44 N HN 0.223 nan 8.380 nan 0.000 0.543 45 Y N -0.175 119.980 120.300 -0.242 0.000 2.403 45 Y HA -0.060 4.495 4.550 0.009 0.000 0.291 45 Y C 1.997 177.807 175.900 -0.151 0.000 1.143 45 Y CA 1.150 59.172 58.100 -0.129 0.000 1.257 45 Y CB 0.023 38.448 38.460 -0.058 0.000 0.984 45 Y HN 0.303 nan 8.280 nan 0.000 0.550 46 E N -0.822 119.327 120.200 -0.085 0.000 2.358 46 E HA 0.125 4.479 4.350 0.006 0.000 0.195 46 E C 1.708 178.024 176.600 -0.474 0.000 1.010 46 E CA 0.738 56.943 56.400 -0.325 0.000 0.856 46 E CB -0.287 28.988 29.700 -0.709 0.000 0.795 46 E HN 0.362 nan 8.360 nan 0.000 0.504 47 G N 0.593 109.178 108.800 -0.358 0.000 2.225 47 G HA2 -0.282 3.682 3.960 0.006 0.000 0.264 47 G HA3 -0.282 3.682 3.960 0.006 0.000 0.264 47 G C -0.273 174.414 174.900 -0.354 0.000 1.060 47 G CA -0.191 44.743 45.100 -0.276 0.000 0.833 47 G HN 0.120 nan 8.290 nan 0.000 0.498 48 F N 0.320 120.067 119.950 -0.338 0.000 2.518 48 F HA 0.291 4.821 4.527 0.005 0.000 0.359 48 F C 1.194 176.594 175.800 -0.668 0.000 1.118 48 F CA -0.719 56.915 58.000 -0.609 0.000 1.287 48 F CB 0.683 38.959 39.000 -1.207 0.000 1.132 48 F HN 0.044 nan 8.300 nan 0.000 0.587 49 D N 3.290 123.569 120.400 -0.200 0.000 2.896 49 D HA 0.083 4.727 4.640 0.006 0.000 0.240 49 D C -0.465 175.829 176.300 -0.009 0.000 1.193 49 D CA -0.075 53.874 54.000 -0.085 0.000 0.983 49 D CB -0.430 40.366 40.800 -0.006 0.000 1.074 49 D HN 0.044 nan 8.370 nan 0.000 0.496 50 F N 0.529 120.518 119.950 0.066 0.000 2.459 50 F HA 0.020 4.550 4.527 0.005 0.000 0.346 50 F C 2.119 177.956 175.800 0.062 0.000 1.128 50 F CA -0.724 57.278 58.000 0.004 0.000 1.268 50 F CB 0.947 39.868 39.000 -0.131 0.000 1.161 50 F HN 0.006 nan 8.300 nan 0.000 0.583 51 S N 0.298 116.151 115.700 0.255 0.000 2.577 51 S HA 0.336 4.810 4.470 0.006 0.000 0.219 51 S C -0.120 174.570 174.600 0.150 0.000 0.962 51 S CA 0.114 58.411 58.200 0.161 0.000 0.921 51 S CB -0.921 62.344 63.200 0.109 0.000 0.789 51 S HN 0.461 nan 8.310 nan 0.000 0.497 52 V N -0.483 119.551 119.914 0.201 0.000 2.960 52 V HA 0.872 4.995 4.120 0.006 0.000 0.315 52 V C -0.126 176.129 176.094 0.267 0.000 1.087 52 V CA -0.714 61.696 62.300 0.183 0.000 0.982 52 V CB 1.452 33.353 31.823 0.130 0.000 1.039 52 V HN 0.374 nan 8.190 nan 0.000 0.437 53 S N 1.978 117.763 115.700 0.142 0.000 2.601 53 S HA 0.563 5.037 4.470 0.006 0.000 0.271 53 S C 0.434 174.907 174.600 -0.213 0.000 1.305 53 S CA 0.027 58.254 58.200 0.044 0.000 1.022 53 S CB 0.942 64.144 63.200 0.002 0.000 0.940 53 S HN 1.804 nan 8.310 nan 0.000 0.525 54 S N 1.237 116.609 115.700 -0.546 0.000 2.608 54 S HA 0.453 4.927 4.470 0.006 0.000 0.261 54 S C -2.605 171.725 174.600 -0.450 0.000 1.314 54 S CA -0.969 56.606 58.200 -1.042 0.000 0.992 54 S CB -1.024 61.718 63.200 -0.764 0.000 0.935 54 S HN 0.648 nan 8.310 nan 0.000 0.564 55 P HA 0.387 nan 4.420 nan 0.000 0.274 55 P C -1.257 175.624 177.300 -0.697 0.000 1.231 55 P CA -0.266 62.500 63.100 -0.557 0.000 0.790 55 P CB 0.081 31.567 31.700 -0.357 0.000 0.951 56 Y N 0.095 120.117 120.300 -0.464 0.000 2.509 56 Y HA 0.534 5.086 4.550 0.002 0.000 0.341 56 Y C -0.029 175.326 175.900 -0.907 0.000 1.038 56 Y CA -0.315 57.496 58.100 -0.481 0.000 1.089 56 Y CB 1.270 39.644 38.460 -0.142 0.000 1.241 56 Y HN 0.293 nan 8.280 nan 0.000 0.468 57 Y N -0.181 119.915 120.300 -0.340 0.000 2.536 57 Y HA 0.492 5.043 4.550 0.002 0.000 0.347 57 Y C -0.393 175.121 175.900 -0.642 0.000 1.000 57 Y CA -1.472 56.309 58.100 -0.532 0.000 1.051 57 Y CB 2.037 39.934 38.460 -0.938 0.000 1.259 57 Y HN 0.549 nan 8.280 nan 0.000 0.468 58 E N 1.751 121.810 120.200 -0.235 0.000 2.244 58 E HA 0.459 4.813 4.350 0.006 0.000 0.266 58 E C -1.644 174.981 176.600 0.043 0.000 0.914 58 E CA -0.964 55.297 56.400 -0.231 0.000 0.794 58 E CB 3.124 32.664 29.700 -0.268 0.000 1.210 58 E HN 0.680 nan 8.360 nan 0.000 0.414 59 W N 2.475 123.666 121.300 -0.182 0.000 3.274 59 W HA 0.346 5.011 4.660 0.008 0.000 0.327 59 W C -3.244 173.067 176.519 -0.347 0.000 1.172 59 W CA -2.166 55.096 57.345 -0.138 0.000 1.217 59 W CB 2.054 31.612 29.460 0.163 0.000 1.376 59 W HN 0.398 nan 8.180 nan 0.000 0.507 60 P HA 0.249 nan 4.420 nan 0.000 0.275 60 P C -0.649 176.217 177.300 -0.724 0.000 1.227 60 P CA 0.184 62.654 63.100 -1.051 0.000 0.781 60 P CB 1.373 32.191 31.700 -1.470 0.000 0.906 61 I N 3.302 123.600 120.570 -0.454 0.000 2.433 61 I HA 0.388 4.562 4.170 0.006 0.000 0.292 61 I C -1.287 174.691 176.117 -0.231 0.000 1.001 61 I CA -0.935 60.155 61.300 -0.350 0.000 1.119 61 I CB 0.794 38.483 38.000 -0.519 0.000 1.289 61 I HN 0.114 nan 8.210 nan 0.000 0.438 62 L N 6.091 127.273 121.223 -0.069 0.000 2.346 62 L HA 0.407 4.751 4.340 0.006 0.000 0.274 62 L C 1.218 178.225 176.870 0.229 0.000 1.007 62 L CA -0.542 54.337 54.840 0.066 0.000 0.818 62 L CB 2.159 44.254 42.059 0.061 0.000 1.284 62 L HN 0.729 nan 8.230 nan 0.000 0.424 63 S N -1.309 114.523 115.700 0.221 0.000 2.515 63 S HA -0.125 4.348 4.470 0.006 0.000 0.231 63 S C 1.624 176.287 174.600 0.105 0.000 0.987 63 S CA 0.728 59.034 58.200 0.176 0.000 0.936 63 S CB -0.244 62.982 63.200 0.044 0.000 0.766 63 S HN 0.778 nan 8.310 nan 0.000 0.528 64 S N 0.735 116.492 115.700 0.095 0.000 2.515 64 S HA 0.317 4.791 4.470 0.006 0.000 0.231 64 S C 1.780 176.424 174.600 0.075 0.000 0.987 64 S CA 0.596 58.836 58.200 0.066 0.000 0.936 64 S CB -0.992 62.242 63.200 0.057 0.000 0.766 64 S HN 1.441 nan 8.310 nan 0.000 0.528 65 G N 0.764 109.629 108.800 0.109 0.000 2.162 65 G HA2 -0.225 3.739 3.960 0.006 0.000 0.260 65 G HA3 -0.225 3.739 3.960 0.006 0.000 0.260 65 G C -0.353 174.597 174.900 0.083 0.000 0.976 65 G CA 0.264 45.427 45.100 0.105 0.000 0.655 65 G HN 0.568 nan 8.290 nan 0.000 0.533 66 D N -0.306 120.140 120.400 0.077 0.000 2.313 66 D HA 0.494 5.138 4.640 0.006 0.000 0.247 66 D C 0.807 177.164 176.300 0.095 0.000 1.094 66 D CA -0.356 53.687 54.000 0.071 0.000 0.925 66 D CB 1.600 42.433 40.800 0.056 0.000 1.188 66 D HN 0.080 nan 8.370 nan 0.000 0.430 67 V N 2.354 122.334 119.914 0.111 0.000 2.614 67 V HA -0.065 4.059 4.120 0.006 0.000 0.291 67 V C 0.018 176.223 176.094 0.184 0.000 1.049 67 V CA -0.389 62.023 62.300 0.188 0.000 1.038 67 V CB 0.316 32.262 31.823 0.205 0.000 0.980 67 V HN 0.407 nan 8.190 nan 0.000 0.481 68 Y N 4.684 125.020 120.300 0.060 0.000 2.721 68 Y HA 0.089 4.643 4.550 0.006 0.000 0.329 68 Y C 1.278 177.218 175.900 0.067 0.000 1.211 68 Y CA 0.814 58.851 58.100 -0.105 0.000 1.512 68 Y CB 0.839 38.939 38.460 -0.600 0.000 1.249 68 Y HN 0.723 nan 8.280 nan 0.000 0.549 69 S N 3.035 118.350 115.700 -0.641 0.000 2.847 69 S HA 0.614 5.088 4.470 0.006 0.000 0.254 69 S C 0.304 174.580 174.600 -0.540 0.000 1.039 69 S CA 0.006 57.980 58.200 -0.377 0.000 1.113 69 S CB -0.125 62.986 63.200 -0.148 0.000 1.092 69 S HN 1.565 nan 8.310 nan 0.000 0.620 70 G N -0.448 107.639 108.800 -1.188 0.000 2.381 70 G HA2 0.469 4.432 3.960 0.006 0.000 0.672 70 G HA3 0.469 4.432 3.960 0.006 0.000 0.672 70 G C 0.163 174.900 174.900 -0.272 0.000 1.324 70 G CA -0.162 44.591 45.100 -0.578 0.000 0.975 70 G HN 1.906 nan 8.290 nan 0.000 0.593 71 G N -1.111 107.705 108.800 0.025 0.000 2.632 71 G HA2 0.289 4.253 3.960 0.006 0.000 0.224 71 G HA3 0.289 4.253 3.960 0.006 0.000 0.224 71 G C 0.634 175.686 174.900 0.254 0.000 1.341 71 G CA 0.903 46.067 45.100 0.107 0.000 0.880 71 G HN 2.384 nan 8.290 nan 0.000 0.566 72 S N 1.298 117.108 115.700 0.184 0.000 2.549 72 S HA 0.522 4.996 4.470 0.006 0.000 0.283 72 S C -0.343 174.372 174.600 0.191 0.000 1.320 72 S CA 0.057 58.359 58.200 0.169 0.000 1.058 72 S CB 1.068 64.328 63.200 0.100 0.000 0.882 72 S HN 0.667 nan 8.310 nan 0.000 0.498 73 P HA 0.265 nan 4.420 nan 0.000 0.267 73 P C 0.940 178.130 177.300 -0.184 0.000 1.289 73 P CA 0.339 63.263 63.100 -0.294 0.000 0.866 73 P CB -0.443 30.859 31.700 -0.663 0.000 1.309 74 G N 1.311 110.094 108.800 -0.029 0.000 2.601 74 G HA2 -0.228 3.735 3.960 0.006 0.000 0.261 74 G HA3 -0.228 3.735 3.960 0.006 0.000 0.261 74 G C 0.879 175.801 174.900 0.037 0.000 1.289 74 G CA 0.075 45.181 45.100 0.010 0.000 0.920 74 G HN 0.348 nan 8.290 nan 0.000 0.571 75 A N -1.031 121.828 122.820 0.066 0.000 2.220 75 A HA 0.447 4.771 4.320 0.006 0.000 0.211 75 A C 0.678 178.305 177.584 0.072 0.000 1.176 75 A CA 1.544 53.661 52.037 0.132 0.000 0.834 75 A CB 0.140 19.226 19.000 0.143 0.000 0.868 75 A HN 0.602 nan 8.150 nan 0.000 0.488 76 D N 0.332 120.730 120.400 -0.003 0.000 2.198 76 D HA 0.580 5.224 4.640 0.006 0.000 0.247 76 D C -0.243 175.934 176.300 -0.204 0.000 1.010 76 D CA -0.152 53.818 54.000 -0.050 0.000 0.880 76 D CB 1.163 41.973 40.800 0.017 0.000 1.209 76 D HN 0.026 nan 8.370 nan 0.000 0.451 77 R N 0.521 120.862 120.500 -0.265 0.000 2.725 77 R HA 0.552 4.896 4.340 0.006 0.000 0.277 77 R C -0.918 175.150 176.300 -0.386 0.000 0.987 77 R CA -0.927 54.955 56.100 -0.363 0.000 0.901 77 R CB 1.737 31.778 30.300 -0.432 0.000 1.207 77 R HN 0.181 nan 8.270 nan 0.000 0.463 78 V N 1.692 121.429 119.914 -0.294 0.000 2.617 78 V HA 0.459 4.583 4.120 0.006 0.000 0.298 78 V C -0.079 175.871 176.094 -0.240 0.000 1.048 78 V CA -0.742 61.400 62.300 -0.262 0.000 0.964 78 V CB 2.060 33.815 31.823 -0.114 0.000 1.004 78 V HN 0.397 nan 8.190 nan 0.000 0.466 79 V N 5.259 124.957 119.914 -0.360 0.000 2.444 79 V HA 0.594 4.718 4.120 0.006 0.000 0.294 79 V C -0.620 175.297 176.094 -0.296 0.000 1.022 79 V CA -0.457 61.551 62.300 -0.487 0.000 0.850 79 V CB 1.186 32.498 31.823 -0.853 0.000 0.992 79 V HN 0.775 nan 8.190 nan 0.000 0.426 80 F N 3.259 123.124 119.950 -0.141 0.000 2.620 80 F HA 0.864 5.392 4.527 0.001 0.000 0.320 80 F C -0.244 175.620 175.800 0.106 0.000 1.069 80 F CA -1.067 56.894 58.000 -0.065 0.000 0.953 80 F CB 1.383 40.351 39.000 -0.054 0.000 1.322 80 F HN 0.478 nan 8.300 nan 0.000 0.479 81 N N -0.235 118.658 118.700 0.322 0.000 2.725 81 N HA 0.253 4.996 4.740 0.006 0.000 0.312 81 N C 0.352 176.090 175.510 0.380 0.000 1.295 81 N CA -0.487 52.723 53.050 0.266 0.000 0.914 81 N CB 0.519 39.100 38.487 0.156 0.000 1.177 81 N HN 0.774 nan 8.380 nan 0.000 0.601 82 E N -0.732 119.648 120.200 0.300 0.000 2.268 82 E HA -0.016 4.338 4.350 0.006 0.000 0.195 82 E C 0.137 176.933 176.600 0.327 0.000 0.995 82 E CA 1.163 57.788 56.400 0.374 0.000 0.836 82 E CB -0.484 29.382 29.700 0.277 0.000 0.763 82 E HN 0.701 nan 8.360 nan 0.000 0.491 83 N N 0.356 119.150 118.700 0.157 0.000 2.314 83 N HA 0.064 4.808 4.740 0.006 0.000 0.200 83 N C -0.412 174.988 175.510 -0.184 0.000 1.135 83 N CA 0.193 53.262 53.050 0.033 0.000 0.835 83 N CB -0.071 38.427 38.487 0.019 0.000 0.989 83 N HN 0.171 nan 8.380 nan 0.000 0.478 84 N N 1.155 119.651 118.700 -0.341 0.000 2.735 84 N HA -0.225 4.518 4.740 0.006 0.000 0.248 84 N C -1.129 174.203 175.510 -0.295 0.000 1.083 84 N CA 0.194 52.843 53.050 -0.669 0.000 0.703 84 N CB -0.435 37.200 38.487 -1.421 0.000 1.005 84 N HN 0.470 nan 8.380 nan 0.000 0.550 85 Q N 0.782 120.520 119.800 -0.102 0.000 2.241 85 Q HA 0.363 4.707 4.340 0.006 0.000 0.254 85 Q C -0.098 175.886 176.000 -0.026 0.000 0.917 85 Q CA -0.717 55.051 55.803 -0.059 0.000 0.919 85 Q CB 1.938 30.670 28.738 -0.010 0.000 1.237 85 Q HN 0.299 nan 8.270 nan 0.000 0.434 86 L N 1.626 122.811 121.223 -0.063 0.000 2.410 86 L HA 0.226 4.570 4.340 0.006 0.000 0.273 86 L C 0.349 177.127 176.870 -0.153 0.000 1.152 86 L CA 0.650 55.433 54.840 -0.094 0.000 0.855 86 L CB 0.790 42.783 42.059 -0.110 0.000 1.129 86 L HN 0.829 nan 8.230 nan 0.000 0.463 87 A N 3.576 126.208 122.820 -0.314 0.000 1.942 87 A HA 0.677 5.000 4.320 0.006 0.000 0.209 87 A C 0.895 178.078 177.584 -0.668 0.000 1.214 87 A CA 0.787 52.466 52.037 -0.597 0.000 0.686 87 A CB -0.408 17.904 19.000 -1.147 0.000 0.871 87 A HN 1.015 nan 8.150 nan 0.000 0.460 88 G N -2.392 106.024 108.800 -0.640 0.000 2.356 88 G HA2 0.456 4.420 3.960 0.006 0.000 0.294 88 G HA3 0.456 4.420 3.960 0.006 0.000 0.294 88 G C -1.853 172.747 174.900 -0.500 0.000 1.423 88 G CA -0.055 44.773 45.100 -0.454 0.000 0.806 88 G HN 0.522 nan 8.290 nan 0.000 0.527 89 V N 1.015 120.664 119.914 -0.441 0.000 2.448 89 V HA 0.734 4.858 4.120 0.006 0.000 0.295 89 V C 0.241 176.133 176.094 -0.338 0.000 1.025 89 V CA -0.500 61.521 62.300 -0.466 0.000 0.859 89 V CB 0.898 32.341 31.823 -0.633 0.000 0.988 89 V HN 0.909 nan 8.190 nan 0.000 0.431 90 I N 1.425 121.775 120.570 -0.366 0.000 3.042 90 I HA 0.958 5.132 4.170 0.006 0.000 0.310 90 I C -0.561 175.496 176.117 -0.099 0.000 1.117 90 I CA -0.584 60.540 61.300 -0.293 0.000 1.003 90 I CB 2.705 40.374 38.000 -0.552 0.000 1.228 90 I HN 0.538 nan 8.210 nan 0.000 0.443 91 T N -0.318 114.324 114.554 0.146 0.000 2.932 91 T HA 0.386 4.739 4.350 0.006 0.000 0.318 91 T C 0.079 174.919 174.700 0.233 0.000 1.265 91 T CA -0.396 61.814 62.100 0.183 0.000 1.036 91 T CB 1.101 70.040 68.868 0.120 0.000 1.209 91 T HN 0.730 nan 8.240 nan 0.000 0.484 92 H N 1.872 121.033 119.070 0.151 0.000 2.529 92 H HA 0.134 4.695 4.556 0.007 0.000 0.277 92 H C 0.899 176.234 175.328 0.011 0.000 0.999 92 H CA 0.639 56.653 56.048 -0.057 0.000 1.256 92 H CB 0.010 29.685 29.762 -0.145 0.000 1.402 92 H HN 0.473 nan 8.280 nan 0.000 0.566 93 T N 0.182 114.833 114.554 0.161 0.000 2.902 93 T HA 0.264 4.618 4.350 0.006 0.000 0.301 93 T C 1.230 175.988 174.700 0.097 0.000 1.012 93 T CA 0.888 63.053 62.100 0.108 0.000 1.151 93 T CB 0.590 69.513 68.868 0.091 0.000 0.946 93 T HN 0.618 nan 8.240 nan 0.000 0.542 94 G N 1.753 110.597 108.800 0.074 0.000 2.159 94 G HA2 -0.004 3.960 3.960 0.006 0.000 0.256 94 G HA3 -0.004 3.960 3.960 0.006 0.000 0.256 94 G C 0.101 175.047 174.900 0.077 0.000 0.977 94 G CA -0.047 45.094 45.100 0.068 0.000 0.652 94 G HN 1.168 nan 8.290 nan 0.000 0.531 95 A N -0.255 122.615 122.820 0.083 0.000 2.380 95 A HA 0.917 5.240 4.320 0.006 0.000 0.315 95 A C 0.401 178.011 177.584 0.043 0.000 1.101 95 A CA 0.595 52.681 52.037 0.082 0.000 0.771 95 A CB 1.273 20.348 19.000 0.126 0.000 1.287 95 A HN 1.791 nan 8.150 nan 0.000 0.436 96 S N 0.831 116.549 115.700 0.029 0.000 2.580 96 S HA 0.612 5.085 4.470 0.006 0.000 0.274 96 S C 0.989 175.575 174.600 -0.024 0.000 1.329 96 S CA 0.213 58.414 58.200 0.002 0.000 1.036 96 S CB 0.677 63.878 63.200 0.002 0.000 0.919 96 S HN 2.668 nan 8.310 nan 0.000 0.515 97 G N 2.878 111.649 108.800 -0.049 0.000 2.583 97 G HA2 -0.340 3.624 3.960 0.006 0.000 0.292 97 G HA3 -0.340 3.624 3.960 0.006 0.000 0.292 97 G C 0.102 174.909 174.900 -0.156 0.000 1.203 97 G CA 0.470 45.521 45.100 -0.081 0.000 0.987 97 G HN 0.877 nan 8.290 nan 0.000 0.554 98 N N 1.569 120.172 118.700 -0.163 0.000 2.279 98 N HA 0.215 4.959 4.740 0.006 0.000 0.226 98 N C 0.427 175.857 175.510 -0.133 0.000 1.126 98 N CA -0.041 52.829 53.050 -0.300 0.000 0.846 98 N CB 0.044 38.408 38.487 -0.204 0.000 1.050 98 N HN 0.541 nan 8.380 nan 0.000 0.502 99 N N -0.024 118.656 118.700 -0.033 0.000 2.326 99 N HA 0.187 4.931 4.740 0.006 0.000 0.239 99 N C -0.911 174.611 175.510 0.020 0.000 1.301 99 N CA 0.220 53.306 53.050 0.060 0.000 0.909 99 N CB 0.583 39.120 38.487 0.083 0.000 1.156 99 N HN -0.020 nan 8.380 nan 0.000 0.462 100 F N -0.195 119.939 119.950 0.307 0.000 2.561 100 F HA 0.531 5.064 4.527 0.010 0.000 0.321 100 F C 0.137 176.146 175.800 0.348 0.000 1.065 100 F CA -0.859 57.313 58.000 0.287 0.000 0.934 100 F CB 1.383 40.589 39.000 0.344 0.000 1.215 100 F HN 0.089 nan 8.300 nan 0.000 0.471 101 V N -1.560 118.649 119.914 0.491 0.000 3.046 101 V HA 0.611 4.735 4.120 0.006 0.000 0.316 101 V C -0.541 175.678 176.094 0.209 0.000 1.104 101 V CA -1.080 61.471 62.300 0.418 0.000 1.006 101 V CB 1.743 33.713 31.823 0.246 0.000 1.058 101 V HN 0.739 nan 8.190 nan 0.000 0.440 102 E N 0.467 120.691 120.200 0.040 0.000 2.366 102 E HA 0.341 4.695 4.350 0.006 0.000 0.266 102 E C -0.658 175.938 176.600 -0.006 0.000 1.051 102 E CA -0.465 55.837 56.400 -0.163 0.000 0.884 102 E CB 1.332 30.895 29.700 -0.228 0.000 1.006 102 E HN 0.846 nan 8.360 nan 0.000 0.417 103 c N 2.232 120.833 118.600 0.002 0.000 2.604 103 c HA 0.288 4.862 4.570 0.006 0.000 0.396 103 c C 1.021 175.181 174.090 0.117 0.000 1.282 103 c CA -0.537 55.848 56.329 0.093 0.000 2.292 103 c CB -0.077 42.520 42.510 0.145 0.000 2.633 103 c HN 0.741 nan 8.230 nan 0.000 0.620 104 T N 0.000 114.612 114.554 0.097 0.000 3.816 104 T HA 0.000 4.354 4.350 0.006 0.000 0.228 104 T CA 0.000 62.129 62.100 0.049 0.000 1.349 104 T CB 0.000 68.888 68.868 0.033 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658