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 1ced_1_A DATA FIRST_RESID 1 DATA SEQUENCE EADLALGKAV FDGNCAACHA GGGNNVIPDH TLQKAAIEQF LDGGFNIEAI DATA SEQUENCE VYQIENGKGA MPAWDGRLDE DEIAGVAAYV YDQAAGNKW 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.598 176.600 -0.003 0.000 1.382 1 E CA 0.000 56.398 56.400 -0.003 0.000 0.976 1 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 2 A N 1.750 124.570 122.820 -0.000 0.000 2.640 2 A HA -0.238 4.160 4.320 0.130 0.000 0.300 2 A C 0.195 177.785 177.584 0.010 0.000 1.499 2 A CA 1.502 53.541 52.037 0.003 0.000 0.759 2 A CB -1.847 17.149 19.000 -0.005 0.000 1.048 2 A HN 0.341 nan 8.150 nan 0.000 0.450 3 D N -0.924 119.481 120.400 0.008 0.000 2.362 3 D HA 0.407 5.125 4.640 0.130 0.000 0.242 3 D C 1.257 177.573 176.300 0.026 0.000 1.132 3 D CA 0.039 54.046 54.000 0.011 0.000 0.907 3 D CB 0.365 41.165 40.800 -0.001 0.000 1.195 3 D HN 0.266 nan 8.370 nan 0.000 0.429 4 L N 2.420 123.670 121.223 0.045 0.000 2.131 4 L HA 0.034 4.453 4.340 0.130 0.000 0.206 4 L C 2.307 179.180 176.870 0.005 0.000 1.087 4 L CA 0.931 55.836 54.840 0.107 0.000 0.767 4 L CB -0.623 41.517 42.059 0.135 0.000 0.917 4 L HN 0.531 nan 8.230 nan 0.000 0.441 5 A N 0.423 123.228 122.820 -0.026 0.000 1.897 5 A HA -0.173 4.225 4.320 0.130 0.000 0.215 5 A C 2.215 179.733 177.584 -0.110 0.000 1.181 5 A CA 1.208 53.200 52.037 -0.076 0.000 0.620 5 A CB -0.607 18.371 19.000 -0.037 0.000 0.821 5 A HN 0.286 nan 8.150 nan 0.000 0.443 6 L N 0.378 121.560 121.223 -0.068 0.000 1.971 6 L HA -0.138 4.280 4.340 0.130 0.000 0.215 6 L C 2.439 179.251 176.870 -0.097 0.000 1.072 6 L CA 2.707 57.510 54.840 -0.063 0.000 0.758 6 L CB -1.159 40.882 42.059 -0.030 0.000 0.889 6 L HN 0.322 nan 8.230 nan 0.000 0.433 7 G N -0.884 107.863 108.800 -0.088 0.000 2.513 7 G HA2 -0.413 3.625 3.960 0.130 0.000 0.219 7 G HA3 -0.413 3.625 3.960 0.130 0.000 0.219 7 G C 1.702 176.381 174.900 -0.369 0.000 1.160 7 G CA 1.186 46.232 45.100 -0.091 0.000 0.767 7 G HN 0.513 nan 8.290 nan 0.000 0.571 8 K N 0.530 120.470 120.400 -0.767 0.000 1.991 8 K HA -0.006 4.392 4.320 0.130 0.000 0.212 8 K C 2.882 179.311 176.600 -0.286 0.000 1.049 8 K CA 1.457 57.179 56.287 -0.941 0.000 0.932 8 K CB -0.449 31.607 32.500 -0.739 0.000 0.717 8 K HN 0.195 nan 8.250 nan 0.000 0.441 9 A N 0.757 123.468 122.820 -0.183 0.000 1.903 9 A HA -0.180 4.218 4.320 0.130 0.000 0.219 9 A C 2.284 179.825 177.584 -0.070 0.000 1.191 9 A CA 2.117 54.102 52.037 -0.088 0.000 0.638 9 A CB -0.918 18.041 19.000 -0.069 0.000 0.823 9 A HN 0.221 nan 8.150 nan 0.000 0.451 10 V N -1.267 118.598 119.914 -0.081 0.000 2.233 10 V HA -0.264 3.934 4.120 0.130 0.000 0.247 10 V C 2.230 178.265 176.094 -0.098 0.000 1.050 10 V CA 2.249 64.494 62.300 -0.091 0.000 1.010 10 V CB -1.084 30.686 31.823 -0.088 0.000 0.637 10 V HN 0.618 nan 8.190 nan 0.000 0.444 11 F N 1.755 121.617 119.950 -0.147 0.000 2.027 11 F HA -0.300 4.230 4.527 0.006 0.000 0.297 11 F C 2.241 178.033 175.800 -0.013 0.000 1.129 11 F CA 2.445 60.418 58.000 -0.045 0.000 1.195 11 F CB -0.638 38.400 39.000 0.062 0.000 0.960 11 F HN 0.232 nan 8.300 nan 0.000 0.485 12 D N -0.083 120.348 120.400 0.052 0.000 2.149 12 D HA -0.189 4.529 4.640 0.130 0.000 0.194 12 D C 2.366 178.615 176.300 -0.086 0.000 1.001 12 D CA 1.675 55.688 54.000 0.023 0.000 0.849 12 D CB -1.036 39.804 40.800 0.067 0.000 0.939 12 D HN 0.498 nan 8.370 nan 0.000 0.449 13 G N -0.534 108.206 108.800 -0.100 0.000 2.408 13 G HA2 -0.133 3.905 3.960 0.130 0.000 0.213 13 G HA3 -0.133 3.905 3.960 0.130 0.000 0.213 13 G C 1.541 176.374 174.900 -0.113 0.000 1.177 13 G CA 0.164 45.215 45.100 -0.082 0.000 0.802 13 G HN 0.201 nan 8.290 nan 0.000 0.533 14 N N -0.745 117.829 118.700 -0.210 0.000 2.482 14 N HA -0.002 4.816 4.740 0.130 0.000 0.179 14 N C 1.811 177.167 175.510 -0.256 0.000 1.039 14 N CA 0.693 53.595 53.050 -0.247 0.000 0.884 14 N CB 0.409 38.544 38.487 -0.587 0.000 1.113 14 N HN 0.280 nan 8.380 nan 0.000 0.440 15 C N 0.672 119.711 119.300 -0.436 0.000 2.487 15 C HA 0.364 4.902 4.460 0.130 0.000 0.311 15 C C 2.863 177.568 174.990 -0.475 0.000 1.367 15 C CA -0.050 58.711 59.018 -0.429 0.000 1.865 15 C CB -0.729 26.655 27.740 -0.593 0.000 2.277 15 C HN 0.383 nan 8.230 nan 0.000 0.521 16 A N 1.645 123.996 122.820 -0.782 0.000 2.009 16 A HA -0.134 4.264 4.320 0.130 0.000 0.222 16 A C 2.334 179.816 177.584 -0.169 0.000 1.175 16 A CA 2.408 54.192 52.037 -0.422 0.000 0.651 16 A CB -1.012 17.828 19.000 -0.267 0.000 0.815 16 A HN 0.670 nan 8.150 nan 0.000 0.459 17 A N -1.517 121.217 122.820 -0.143 0.000 1.929 17 A HA -0.296 4.102 4.320 0.130 0.000 0.221 17 A C 2.251 179.779 177.584 -0.094 0.000 1.211 17 A CA 2.248 54.239 52.037 -0.076 0.000 0.657 17 A CB -1.114 17.870 19.000 -0.028 0.000 0.827 17 A HN 0.713 nan 8.150 nan 0.000 0.462 18 C N -3.678 115.531 119.300 -0.151 0.000 2.689 18 C HA 0.270 4.808 4.460 0.130 0.000 0.336 18 C C 1.608 176.416 174.990 -0.303 0.000 1.304 18 C CA 0.099 58.954 59.018 -0.271 0.000 1.860 18 C CB -0.625 26.866 27.740 -0.415 0.000 2.405 18 C HN 0.684 nan 8.230 nan 0.000 0.557 19 H N 0.382 119.402 119.070 -0.084 0.000 2.528 19 H HA 0.370 5.083 4.556 0.261 0.000 0.282 19 H C 1.750 177.086 175.328 0.014 0.000 1.097 19 H CA 0.676 56.696 56.048 -0.047 0.000 1.121 19 H CB -0.127 29.642 29.762 0.012 0.000 1.590 19 H HN 0.379 nan 8.280 nan 0.000 0.553 20 A N 1.202 124.076 122.820 0.089 0.000 2.028 20 A HA -0.311 4.088 4.320 0.130 0.000 0.296 20 A C 2.028 179.781 177.584 0.281 0.000 3.464 20 A CA 2.361 54.476 52.037 0.131 0.000 1.008 20 A CB -1.416 17.628 19.000 0.075 0.000 0.658 20 A HN 0.532 nan 8.150 nan 0.000 0.482 21 G N -2.800 106.108 108.800 0.180 0.000 4.699 21 G HA2 0.551 4.589 3.960 0.130 0.000 0.308 21 G HA3 0.551 4.589 3.960 0.130 0.000 0.308 21 G C 1.117 175.953 174.900 -0.107 0.000 1.399 21 G CA 0.932 46.160 45.100 0.214 0.000 1.221 21 G HN 2.159 nan 8.290 nan 0.000 0.596 22 G N -0.373 108.017 108.800 -0.683 0.000 2.168 22 G HA2 -0.085 3.953 3.960 0.130 0.000 0.257 22 G HA3 -0.085 3.953 3.960 0.130 0.000 0.257 22 G C 0.747 175.379 174.900 -0.447 0.000 0.997 22 G CA 0.242 44.541 45.100 -1.336 0.000 0.708 22 G HN 1.338 nan 8.290 nan 0.000 0.520 23 G N 0.075 108.802 108.800 -0.122 0.000 2.922 23 G HA2 0.435 4.473 3.960 0.130 0.000 0.335 23 G HA3 0.435 4.473 3.960 0.130 0.000 0.335 23 G C 0.145 175.069 174.900 0.039 0.000 1.016 23 G CA -0.200 44.887 45.100 -0.021 0.000 1.306 23 G HN 0.353 nan 8.290 nan 0.000 0.465 24 N N 1.918 120.677 118.700 0.100 0.000 2.386 24 N HA -0.065 4.754 4.740 0.130 0.000 0.273 24 N C 1.064 176.541 175.510 -0.055 0.000 1.331 24 N CA 0.201 53.275 53.050 0.040 0.000 0.891 24 N CB 0.329 38.875 38.487 0.099 0.000 1.139 24 N HN 0.498 nan 8.380 nan 0.000 0.487 25 N N 2.435 121.062 118.700 -0.122 0.000 2.416 25 N HA -0.066 4.752 4.740 0.130 0.000 0.177 25 N C 1.227 176.682 175.510 -0.092 0.000 1.036 25 N CA 0.534 53.530 53.050 -0.090 0.000 0.901 25 N CB 0.561 38.992 38.487 -0.093 0.000 0.976 25 N HN 0.291 nan 8.380 nan 0.000 0.444 26 V N 1.252 121.091 119.914 -0.125 0.000 2.331 26 V HA 0.057 4.255 4.120 0.130 0.000 0.242 26 V C 1.078 177.119 176.094 -0.088 0.000 1.034 26 V CA 1.013 63.247 62.300 -0.109 0.000 1.027 26 V CB 0.227 31.967 31.823 -0.137 0.000 0.667 26 V HN 0.121 nan 8.190 nan 0.000 0.457 27 I N 1.015 121.529 120.570 -0.094 0.000 2.460 27 I HA 0.242 4.490 4.170 0.130 0.000 0.277 27 I C -1.805 174.290 176.117 -0.038 0.000 1.057 27 I CA -1.692 59.564 61.300 -0.074 0.000 1.179 27 I CB 1.657 39.593 38.000 -0.106 0.000 1.329 27 I HN 0.108 nan 8.210 nan 0.000 0.478 28 P HA -0.248 nan 4.420 nan 0.000 0.217 28 P C 1.018 178.332 177.300 0.024 0.000 1.158 28 P CA 1.651 64.749 63.100 -0.003 0.000 0.887 28 P CB 0.072 31.772 31.700 -0.000 0.000 0.792 29 D N -3.351 117.066 120.400 0.028 0.000 2.348 29 D HA -0.135 4.583 4.640 0.130 0.000 0.211 29 D C 0.952 177.331 176.300 0.132 0.000 0.998 29 D CA 0.631 54.682 54.000 0.085 0.000 0.873 29 D CB -1.136 39.732 40.800 0.112 0.000 0.925 29 D HN 0.232 nan 8.370 nan 0.000 0.524 30 H N 2.277 121.274 119.070 -0.121 0.000 3.001 30 H HA 0.137 4.766 4.556 0.121 0.000 0.248 30 H C -0.007 175.348 175.328 0.044 0.000 1.663 30 H CA 0.017 55.964 56.048 -0.168 0.000 1.258 30 H CB -0.890 28.636 29.762 -0.393 0.000 1.547 30 H HN 0.092 nan 8.280 nan 0.000 0.557 31 T N -1.703 112.974 114.554 0.205 0.000 2.813 31 T HA 0.137 4.565 4.350 0.130 0.000 0.297 31 T C 1.622 176.326 174.700 0.006 0.000 1.036 31 T CA -0.853 61.288 62.100 0.069 0.000 1.044 31 T CB 1.046 69.913 68.868 -0.001 0.000 0.993 31 T HN 0.346 nan 8.240 nan 0.000 0.535 32 L N 0.700 121.777 121.223 -0.242 0.000 2.873 32 L HA 0.122 4.540 4.340 0.130 0.000 0.252 32 L C 1.218 178.043 176.870 -0.076 0.000 1.266 32 L CA -0.070 54.629 54.840 -0.234 0.000 1.111 32 L CB -0.756 41.019 42.059 -0.474 0.000 1.440 32 L HN 0.576 nan 8.230 nan 0.000 0.427 33 Q N 0.786 120.570 119.800 -0.027 0.000 2.260 33 Q HA 0.064 4.483 4.340 0.130 0.000 0.242 33 Q C 0.971 176.937 176.000 -0.056 0.000 0.932 33 Q CA 0.047 55.876 55.803 0.043 0.000 0.891 33 Q CB 2.010 30.754 28.738 0.010 0.000 1.222 33 Q HN 0.180 nan 8.270 nan 0.000 0.453 34 K N 1.756 122.035 120.400 -0.202 0.000 2.001 34 K HA -0.254 4.144 4.320 0.130 0.000 0.214 34 K C 1.629 178.001 176.600 -0.381 0.000 1.050 34 K CA 1.819 57.771 56.287 -0.558 0.000 0.934 34 K CB -0.157 31.925 32.500 -0.697 0.000 0.718 34 K HN 0.666 nan 8.250 nan 0.000 0.443 35 A N 0.833 123.497 122.820 -0.260 0.000 1.917 35 A HA -0.198 4.200 4.320 0.130 0.000 0.219 35 A C 2.319 179.769 177.584 -0.224 0.000 1.182 35 A CA 2.338 54.245 52.037 -0.217 0.000 0.633 35 A CB -0.900 18.001 19.000 -0.164 0.000 0.819 35 A HN 0.570 nan 8.150 nan 0.000 0.448 36 A N -0.585 122.149 122.820 -0.143 0.000 1.897 36 A HA 0.026 4.424 4.320 0.130 0.000 0.215 36 A C 2.119 179.687 177.584 -0.027 0.000 1.181 36 A CA 1.295 53.280 52.037 -0.086 0.000 0.620 36 A CB -0.539 18.546 19.000 0.142 0.000 0.821 36 A HN 0.467 nan 8.150 nan 0.000 0.443 37 I N -0.097 120.488 120.570 0.024 0.000 2.091 37 I HA -0.320 3.928 4.170 0.130 0.000 0.239 37 I C 2.540 178.666 176.117 0.014 0.000 1.061 37 I CA 2.003 63.358 61.300 0.092 0.000 1.317 37 I CB -0.321 37.767 38.000 0.147 0.000 1.031 37 I HN 0.426 nan 8.210 nan 0.000 0.401 38 E N -0.164 119.987 120.200 -0.082 0.000 2.153 38 E HA -0.241 4.187 4.350 0.130 0.000 0.194 38 E C 2.209 178.732 176.600 -0.128 0.000 0.988 38 E CA 0.840 57.196 56.400 -0.073 0.000 0.811 38 E CB -0.002 29.626 29.700 -0.119 0.000 0.746 38 E HN 0.487 nan 8.360 nan 0.000 0.466 39 Q N -0.156 119.477 119.800 -0.280 0.000 1.969 39 Q HA -0.097 4.321 4.340 0.130 0.000 0.198 39 Q C 2.139 177.958 176.000 -0.301 0.000 0.978 39 Q CA 1.361 56.913 55.803 -0.418 0.000 0.830 39 Q CB -0.443 27.800 28.738 -0.825 0.000 0.896 39 Q HN 0.298 nan 8.270 nan 0.000 0.431 40 F N 0.435 120.305 119.950 -0.134 0.000 2.187 40 F HA 0.020 4.617 4.527 0.118 0.000 0.295 40 F C 1.207 177.003 175.800 -0.006 0.000 1.091 40 F CA -0.312 57.577 58.000 -0.185 0.000 1.308 40 F CB -0.641 37.940 39.000 -0.699 0.000 1.030 40 F HN 0.017 nan 8.300 nan 0.000 0.487 41 L N 2.728 124.091 121.223 0.233 0.000 2.704 41 L HA -0.006 4.412 4.340 0.130 0.000 0.279 41 L C 1.008 177.978 176.870 0.166 0.000 1.147 41 L CA -0.330 54.652 54.840 0.237 0.000 0.994 41 L CB -1.170 41.036 42.059 0.245 0.000 1.332 41 L HN 0.305 nan 8.230 nan 0.000 0.471 42 D N 1.990 122.488 120.400 0.163 0.000 3.725 42 D HA -0.367 4.352 4.640 0.130 0.000 0.413 42 D C 1.567 177.922 176.300 0.091 0.000 1.205 42 D CA 1.918 55.990 54.000 0.120 0.000 1.211 42 D CB -0.816 40.066 40.800 0.136 0.000 0.901 42 D HN 0.581 nan 8.370 nan 0.000 0.578 43 G N -0.741 108.121 108.800 0.102 0.000 2.848 43 G HA2 0.389 4.428 3.960 0.130 0.000 0.208 43 G HA3 0.389 4.428 3.960 0.130 0.000 0.208 43 G C 0.897 175.857 174.900 0.099 0.000 1.152 43 G CA 0.416 45.558 45.100 0.069 0.000 0.789 43 G HN 0.900 nan 8.290 nan 0.000 0.531 44 G N -0.633 108.244 108.800 0.129 0.000 2.855 44 G HA2 -0.160 3.878 3.960 0.130 0.000 0.352 44 G HA3 -0.160 3.878 3.960 0.130 0.000 0.352 44 G C -0.182 174.870 174.900 0.252 0.000 1.415 44 G CA -0.314 44.880 45.100 0.156 0.000 0.871 44 G HN 0.635 nan 8.290 nan 0.000 0.543 45 F N 3.092 123.094 119.950 0.087 0.000 2.677 45 F HA 0.364 4.953 4.527 0.103 0.000 0.358 45 F C 0.442 176.432 175.800 0.317 0.000 1.266 45 F CA -0.821 57.256 58.000 0.128 0.000 1.262 45 F CB -0.788 38.210 39.000 -0.005 0.000 1.684 45 F HN 0.401 nan 8.300 nan 0.000 0.671 46 N N 4.800 123.628 118.700 0.213 0.000 2.235 46 N HA 0.241 5.059 4.740 0.130 0.000 0.293 46 N C 1.040 176.540 175.510 -0.018 0.000 1.083 46 N CA -0.593 52.490 53.050 0.054 0.000 0.801 46 N CB 1.987 40.499 38.487 0.042 0.000 1.559 46 N HN 0.108 nan 8.380 nan 0.000 0.472 47 I N 1.710 122.123 120.570 -0.262 0.000 2.179 47 I HA -0.239 4.009 4.170 0.130 0.000 0.242 47 I C 1.649 177.735 176.117 -0.052 0.000 1.088 47 I CA 1.560 62.709 61.300 -0.251 0.000 1.357 47 I CB -0.630 37.137 38.000 -0.388 0.000 1.051 47 I HN 0.563 nan 8.210 nan 0.000 0.409 48 E N 1.717 121.893 120.200 -0.040 0.000 2.055 48 E HA -0.267 4.161 4.350 0.130 0.000 0.209 48 E C 2.291 178.953 176.600 0.103 0.000 1.036 48 E CA 2.035 58.450 56.400 0.025 0.000 0.849 48 E CB -0.749 28.949 29.700 -0.002 0.000 0.767 48 E HN 0.525 nan 8.360 nan 0.000 0.461 49 A N 1.063 123.942 122.820 0.099 0.000 1.873 49 A HA -0.230 4.168 4.320 0.130 0.000 0.218 49 A C 2.233 179.961 177.584 0.240 0.000 1.193 49 A CA 1.751 53.889 52.037 0.168 0.000 0.629 49 A CB -0.696 18.393 19.000 0.149 0.000 0.826 49 A HN 0.173 nan 8.150 nan 0.000 0.447 50 I N -0.135 120.554 120.570 0.198 0.000 2.076 50 I HA -0.221 4.028 4.170 0.130 0.000 0.237 50 I C 2.596 178.819 176.117 0.178 0.000 1.059 50 I CA 1.476 62.897 61.300 0.200 0.000 1.317 50 I CB -1.611 36.509 38.000 0.200 0.000 1.037 50 I HN 0.163 nan 8.210 nan 0.000 0.398 51 V N 0.663 120.663 119.914 0.144 0.000 2.252 51 V HA -0.358 3.840 4.120 0.130 0.000 0.249 51 V C 2.458 178.642 176.094 0.150 0.000 1.056 51 V CA 2.339 64.714 62.300 0.124 0.000 1.022 51 V CB -1.111 30.767 31.823 0.092 0.000 0.641 51 V HN 0.407 nan 8.190 nan 0.000 0.445 52 Y N 0.957 121.302 120.300 0.075 0.000 2.102 52 Y HA -0.390 4.235 4.550 0.125 0.000 0.280 52 Y C 2.729 178.690 175.900 0.101 0.000 1.178 52 Y CA 2.579 60.726 58.100 0.079 0.000 1.146 52 Y CB -0.449 38.052 38.460 0.068 0.000 0.968 52 Y HN 0.357 nan 8.280 nan 0.000 0.504 53 Q N 0.044 119.883 119.800 0.066 0.000 2.020 53 Q HA -0.186 4.232 4.340 0.130 0.000 0.202 53 Q C 2.024 178.043 176.000 0.031 0.000 0.982 53 Q CA 2.518 58.328 55.803 0.012 0.000 0.838 53 Q CB -0.440 28.394 28.738 0.161 0.000 0.899 53 Q HN 0.552 nan 8.270 nan 0.000 0.423 54 I N 1.114 121.751 120.570 0.111 0.000 2.127 54 I HA -0.297 3.952 4.170 0.130 0.000 0.241 54 I C 2.168 178.417 176.117 0.220 0.000 1.075 54 I CA 1.703 63.117 61.300 0.191 0.000 1.334 54 I CB -0.481 37.584 38.000 0.109 0.000 1.040 54 I HN 0.318 nan 8.210 nan 0.000 0.405 55 E N 0.338 120.594 120.200 0.094 0.000 2.013 55 E HA -0.246 4.183 4.350 0.130 0.000 0.202 55 E C 1.862 178.454 176.600 -0.014 0.000 1.018 55 E CA 1.765 58.197 56.400 0.054 0.000 0.834 55 E CB -0.248 29.450 29.700 -0.003 0.000 0.770 55 E HN 0.528 nan 8.360 nan 0.000 0.459 56 N N -0.322 118.275 118.700 -0.172 0.000 2.395 56 N HA 0.028 4.846 4.740 0.130 0.000 0.175 56 N C 0.439 175.854 175.510 -0.159 0.000 1.029 56 N CA 0.819 53.735 53.050 -0.224 0.000 0.897 56 N CB 0.864 39.065 38.487 -0.476 0.000 0.991 56 N HN 0.198 nan 8.380 nan 0.000 0.441 57 G N 1.853 110.583 108.800 -0.117 0.000 2.854 57 G HA2 -0.199 3.839 3.960 0.130 0.000 0.686 57 G HA3 -0.199 3.839 3.960 0.130 0.000 0.686 57 G C -0.767 174.094 174.900 -0.066 0.000 1.202 57 G CA -0.419 44.642 45.100 -0.064 0.000 0.878 57 G HN 0.233 nan 8.290 nan 0.000 0.583 58 K N 1.999 122.384 120.400 -0.024 0.000 2.543 58 K HA 0.672 5.070 4.320 0.130 0.000 0.255 58 K C 1.200 177.800 176.600 -0.000 0.000 0.934 58 K CA 0.908 57.198 56.287 0.005 0.000 0.810 58 K CB 1.312 33.838 32.500 0.044 0.000 1.315 58 K HN 2.495 nan 8.250 nan 0.000 0.433 59 G N 3.358 112.161 108.800 0.005 0.000 2.646 59 G HA2 -0.395 3.643 3.960 0.130 0.000 0.324 59 G HA3 -0.395 3.643 3.960 0.130 0.000 0.324 59 G C 0.416 175.294 174.900 -0.037 0.000 1.195 59 G CA 0.841 45.933 45.100 -0.014 0.000 0.976 59 G HN 1.079 nan 8.290 nan 0.000 0.546 60 A N -0.312 122.472 122.820 -0.061 0.000 2.545 60 A HA 0.730 5.128 4.320 0.130 0.000 0.277 60 A C 0.621 178.163 177.584 -0.070 0.000 1.301 60 A CA 1.110 53.106 52.037 -0.068 0.000 0.935 60 A CB -0.080 18.873 19.000 -0.079 0.000 1.093 60 A HN 1.111 nan 8.150 nan 0.000 0.519 61 M N 1.949 121.520 119.600 -0.049 0.000 2.205 61 M HA 0.471 5.029 4.480 0.130 0.000 0.344 61 M C -2.655 173.625 176.300 -0.032 0.000 1.085 61 M CA -2.266 53.028 55.300 -0.010 0.000 1.001 61 M CB 1.978 34.607 32.600 0.047 0.000 1.626 61 M HN -0.018 nan 8.290 nan 0.000 0.442 62 P HA 0.236 nan 4.420 nan 0.000 0.272 62 P C -1.330 175.800 177.300 -0.283 0.000 1.230 62 P CA -0.354 62.609 63.100 -0.228 0.000 0.788 62 P CB 0.617 32.093 31.700 -0.374 0.000 0.949 63 A N 1.217 123.839 122.820 -0.330 0.000 2.327 63 A HA 0.362 4.760 4.320 0.130 0.000 0.283 63 A C -0.229 177.104 177.584 -0.418 0.000 1.127 63 A CA -0.579 51.318 52.037 -0.234 0.000 0.810 63 A CB -0.072 18.834 19.000 -0.157 0.000 1.066 63 A HN 0.656 nan 8.150 nan 0.000 0.492 64 W N 0.594 121.877 121.300 -0.028 0.000 3.005 64 W HA 0.144 4.906 4.660 0.171 0.000 0.374 64 W C 0.151 176.663 176.519 -0.012 0.000 1.076 64 W CA -0.180 57.157 57.345 -0.013 0.000 1.794 64 W CB 0.353 29.814 29.460 0.002 0.000 1.113 64 W HN 0.798 nan 8.180 nan 0.000 0.584 65 D N 0.473 120.938 120.400 0.108 0.000 2.662 65 D HA 0.002 4.720 4.640 0.130 0.000 0.237 65 D C 1.436 177.770 176.300 0.057 0.000 1.154 65 D CA 1.532 55.571 54.000 0.065 0.000 0.861 65 D CB 0.713 41.522 40.800 0.015 0.000 1.146 65 D HN 0.360 nan 8.370 nan 0.000 0.518 66 G N 3.868 112.710 108.800 0.070 0.000 2.196 66 G HA2 -0.421 3.617 3.960 0.130 0.000 0.268 66 G HA3 -0.421 3.617 3.960 0.130 0.000 0.268 66 G C 1.194 176.137 174.900 0.072 0.000 0.975 66 G CA 0.731 45.865 45.100 0.056 0.000 0.648 66 G HN 0.607 nan 8.290 nan 0.000 0.538 67 R N -0.729 119.841 120.500 0.117 0.000 2.112 67 R HA 0.415 4.833 4.340 0.130 0.000 0.216 67 R C 1.294 177.709 176.300 0.191 0.000 1.080 67 R CA 0.620 56.815 56.100 0.159 0.000 0.996 67 R CB 0.041 30.465 30.300 0.207 0.000 0.902 67 R HN 0.439 nan 8.270 nan 0.000 0.449 68 L N 0.668 122.014 121.223 0.204 0.000 2.344 68 L HA 0.250 4.668 4.340 0.130 0.000 0.272 68 L C 0.164 177.083 176.870 0.083 0.000 1.035 68 L CA -0.926 53.987 54.840 0.122 0.000 0.807 68 L CB 1.150 43.264 42.059 0.092 0.000 1.237 68 L HN 0.126 nan 8.230 nan 0.000 0.442 69 D N 0.876 121.308 120.400 0.052 0.000 2.363 69 D HA -0.026 4.692 4.640 0.130 0.000 0.240 69 D C 0.773 177.096 176.300 0.038 0.000 1.236 69 D CA 0.005 54.028 54.000 0.040 0.000 0.927 69 D CB 1.120 41.935 40.800 0.027 0.000 1.150 69 D HN 0.602 nan 8.370 nan 0.000 0.458 70 E N 0.299 120.518 120.200 0.033 0.000 2.051 70 E HA -0.216 4.212 4.350 0.130 0.000 0.192 70 E C 1.311 177.925 176.600 0.023 0.000 0.991 70 E CA 1.207 57.625 56.400 0.030 0.000 0.799 70 E CB 0.019 29.734 29.700 0.025 0.000 0.748 70 E HN 0.477 nan 8.360 nan 0.000 0.449 71 D N 0.552 120.962 120.400 0.017 0.000 2.097 71 D HA -0.179 4.540 4.640 0.130 0.000 0.197 71 D C 1.906 178.213 176.300 0.011 0.000 0.984 71 D CA 1.153 55.159 54.000 0.011 0.000 0.826 71 D CB 0.078 40.882 40.800 0.007 0.000 0.973 71 D HN 0.126 nan 8.370 nan 0.000 0.460 72 E N -0.122 120.085 120.200 0.011 0.000 2.021 72 E HA -0.204 4.224 4.350 0.130 0.000 0.200 72 E C 2.228 178.831 176.600 0.005 0.000 1.015 72 E CA 1.192 57.594 56.400 0.003 0.000 0.824 72 E CB -0.114 29.588 29.700 0.004 0.000 0.762 72 E HN 0.253 nan 8.360 nan 0.000 0.454 73 I N 1.160 121.739 120.570 0.016 0.000 2.091 73 I HA -0.356 3.892 4.170 0.130 0.000 0.240 73 I C 2.638 178.774 176.117 0.032 0.000 1.046 73 I CA 1.728 63.043 61.300 0.026 0.000 1.306 73 I CB -1.494 36.535 38.000 0.049 0.000 1.018 73 I HN 0.261 nan 8.210 nan 0.000 0.404 74 A N 0.707 123.543 122.820 0.027 0.000 1.940 74 A HA -0.134 4.264 4.320 0.130 0.000 0.219 74 A C 2.473 180.074 177.584 0.028 0.000 1.176 74 A CA 2.037 54.086 52.037 0.021 0.000 0.631 74 A CB -1.291 17.714 19.000 0.008 0.000 0.814 74 A HN 0.505 nan 8.150 nan 0.000 0.446 75 G N -1.103 107.715 108.800 0.031 0.000 2.394 75 G HA2 -0.066 3.973 3.960 0.130 0.000 0.214 75 G HA3 -0.066 3.973 3.960 0.130 0.000 0.214 75 G C 1.593 176.550 174.900 0.096 0.000 1.176 75 G CA 1.019 46.146 45.100 0.045 0.000 0.786 75 G HN 0.368 nan 8.290 nan 0.000 0.533 76 V N 1.338 121.304 119.914 0.087 0.000 2.343 76 V HA -0.052 4.146 4.120 0.130 0.000 0.247 76 V C 3.245 179.461 176.094 0.204 0.000 1.051 76 V CA 2.391 64.787 62.300 0.160 0.000 1.036 76 V CB -0.590 31.279 31.823 0.077 0.000 0.654 76 V HN 0.446 nan 8.190 nan 0.000 0.451 77 A N -0.089 122.808 122.820 0.129 0.000 1.851 77 A HA -0.180 4.219 4.320 0.130 0.000 0.216 77 A C 2.460 180.123 177.584 0.131 0.000 1.195 77 A CA 2.541 54.654 52.037 0.127 0.000 0.622 77 A CB -1.252 17.793 19.000 0.076 0.000 0.831 77 A HN 0.778 nan 8.150 nan 0.000 0.444 78 A N -1.447 121.422 122.820 0.081 0.000 1.892 78 A HA -0.201 4.197 4.320 0.130 0.000 0.218 78 A C 2.179 179.836 177.584 0.122 0.000 1.188 78 A CA 2.035 54.108 52.037 0.059 0.000 0.631 78 A CB -0.998 18.017 19.000 0.025 0.000 0.822 78 A HN 0.840 nan 8.150 nan 0.000 0.447 79 Y N 0.598 120.911 120.300 0.022 0.000 2.097 79 Y HA -0.209 4.398 4.550 0.095 0.000 0.282 79 Y C 2.427 178.305 175.900 -0.038 0.000 1.152 79 Y CA 1.962 60.046 58.100 -0.027 0.000 1.136 79 Y CB -0.721 37.724 38.460 -0.026 0.000 0.975 79 Y HN 0.052 nan 8.280 nan 0.000 0.498 80 V N -0.230 119.666 119.914 -0.029 0.000 2.282 80 V HA -0.361 3.837 4.120 0.130 0.000 0.249 80 V C 2.122 178.249 176.094 0.056 0.000 1.057 80 V CA 2.377 64.687 62.300 0.016 0.000 1.032 80 V CB -1.082 30.881 31.823 0.232 0.000 0.645 80 V HN 0.596 nan 8.190 nan 0.000 0.447 81 Y N 1.005 121.301 120.300 -0.007 0.000 2.128 81 Y HA -0.313 4.296 4.550 0.100 0.000 0.284 81 Y C 2.450 178.346 175.900 -0.006 0.000 1.154 81 Y CA 2.366 60.475 58.100 0.015 0.000 1.149 81 Y CB -0.340 38.034 38.460 -0.144 0.000 0.976 81 Y HN 0.456 nan 8.280 nan 0.000 0.505 82 D N -1.021 119.403 120.400 0.040 0.000 2.104 82 D HA -0.212 4.506 4.640 0.130 0.000 0.194 82 D C 2.008 178.121 176.300 -0.311 0.000 0.994 82 D CA 1.669 55.613 54.000 -0.093 0.000 0.830 82 D CB -0.116 40.614 40.800 -0.115 0.000 0.959 82 D HN 0.293 nan 8.370 nan 0.000 0.452 83 Q N 0.142 119.564 119.800 -0.631 0.000 2.030 83 Q HA -0.165 4.253 4.340 0.130 0.000 0.204 83 Q C 2.309 177.848 176.000 -0.769 0.000 0.986 83 Q CA 1.570 56.736 55.803 -1.061 0.000 0.843 83 Q CB -0.767 26.745 28.738 -2.043 0.000 0.904 83 Q HN 0.424 nan 8.270 nan 0.000 0.420 84 A N 1.314 123.938 122.820 -0.326 0.000 1.841 84 A HA -0.167 4.232 4.320 0.130 0.000 0.216 84 A C 2.392 179.875 177.584 -0.168 0.000 1.199 84 A CA 2.487 54.490 52.037 -0.056 0.000 0.621 84 A CB -1.076 17.990 19.000 0.109 0.000 0.835 84 A HN 0.406 nan 8.150 nan 0.000 0.445 85 A N -0.765 122.008 122.820 -0.078 0.000 1.892 85 A HA 0.013 4.411 4.320 0.130 0.000 0.218 85 A C 2.418 179.943 177.584 -0.099 0.000 1.188 85 A CA 2.256 54.267 52.037 -0.043 0.000 0.631 85 A CB -1.497 17.563 19.000 0.099 0.000 0.822 85 A HN 0.948 nan 8.150 nan 0.000 0.447 86 G N -1.404 107.313 108.800 -0.140 0.000 2.534 86 G HA2 -0.024 4.014 3.960 0.130 0.000 0.217 86 G HA3 -0.024 4.014 3.960 0.130 0.000 0.217 86 G C 0.589 175.392 174.900 -0.162 0.000 1.128 86 G CA 0.704 45.715 45.100 -0.147 0.000 0.784 86 G HN 0.807 nan 8.290 nan 0.000 0.542 87 N N -1.051 117.534 118.700 -0.192 0.000 2.642 87 N HA -0.170 4.648 4.740 0.130 0.000 0.269 87 N C 0.544 175.930 175.510 -0.207 0.000 1.073 87 N CA 0.432 53.385 53.050 -0.162 0.000 0.748 87 N CB -0.405 38.035 38.487 -0.080 0.000 0.894 87 N HN 0.250 nan 8.380 nan 0.000 0.548 88 K N 0.029 120.185 120.400 -0.406 0.000 2.440 88 K HA 0.232 4.630 4.320 0.130 0.000 0.206 88 K C -0.289 176.051 176.600 -0.434 0.000 1.025 88 K CA -0.041 56.006 56.287 -0.401 0.000 1.135 88 K CB 0.224 32.444 32.500 -0.466 0.000 0.856 88 K HN 0.364 nan 8.250 nan 0.000 0.502 89 W N 0.000 121.239 121.300 -0.102 0.000 2.388 89 W HA 0.000 4.703 4.660 0.071 0.000 0.303 89 W CA 0.000 57.307 57.345 -0.063 0.000 1.226 89 W CB 0.000 29.422 29.460 -0.064 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535