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 1ctj_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 0.000 176.593 176.600 -0.011 0.000 1.382 1 E CA 0.000 56.394 56.400 -0.010 0.000 0.976 1 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 2 A N 1.472 124.285 122.820 -0.011 0.000 1.824 2 A HA -0.028 4.291 4.320 -0.001 0.000 0.215 2 A C 0.493 178.079 177.584 0.004 0.000 1.209 2 A CA 1.949 53.981 52.037 -0.009 0.000 0.614 2 A CB -0.273 18.724 19.000 -0.004 0.000 0.852 2 A HN 0.361 nan 8.150 nan 0.000 0.447 3 D N -2.211 118.194 120.400 0.009 0.000 3.826 3 D HA -0.088 4.552 4.640 -0.001 0.000 0.233 3 D C 0.259 176.570 176.300 0.018 0.000 1.047 3 D CA 0.451 54.456 54.000 0.008 0.000 1.052 3 D CB -1.383 39.417 40.800 0.001 0.000 0.840 3 D HN 0.267 nan 8.370 nan 0.000 0.389 4 L N 1.276 122.517 121.223 0.029 0.000 2.217 4 L HA 0.030 4.370 4.340 -0.001 0.000 0.211 4 L C 2.710 179.576 176.870 -0.006 0.000 1.107 4 L CA 1.211 56.087 54.840 0.061 0.000 0.783 4 L CB -0.347 41.767 42.059 0.090 0.000 0.919 4 L HN 0.435 nan 8.230 nan 0.000 0.442 5 A N 0.337 123.144 122.820 -0.021 0.000 1.898 5 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 5 A C 2.201 179.739 177.584 -0.078 0.000 1.181 5 A CA 1.336 53.342 52.037 -0.053 0.000 0.620 5 A CB -0.546 18.436 19.000 -0.030 0.000 0.819 5 A HN 0.304 nan 8.150 nan 0.000 0.442 6 L N 0.259 121.452 121.223 -0.049 0.000 2.017 6 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 6 L C 2.377 179.204 176.870 -0.073 0.000 1.073 6 L CA 2.443 57.255 54.840 -0.047 0.000 0.745 6 L CB -1.081 40.965 42.059 -0.022 0.000 0.894 6 L HN 0.291 nan 8.230 nan 0.000 0.432 7 G N -0.904 107.856 108.800 -0.066 0.000 2.422 7 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.218 7 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.218 7 G C 1.733 176.454 174.900 -0.298 0.000 1.146 7 G CA 0.897 45.954 45.100 -0.071 0.000 0.769 7 G HN 0.454 nan 8.290 nan 0.000 0.547 8 K N 0.469 120.520 120.400 -0.582 0.000 2.057 8 K HA 0.078 4.397 4.320 -0.001 0.000 0.206 8 K C 2.813 179.240 176.600 -0.288 0.000 1.050 8 K CA 1.126 56.900 56.287 -0.854 0.000 0.935 8 K CB -0.278 31.767 32.500 -0.758 0.000 0.715 8 K HN 0.205 nan 8.250 nan 0.000 0.439 9 A N 0.596 123.315 122.820 -0.168 0.000 1.902 9 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 9 A C 2.208 179.761 177.584 -0.052 0.000 1.181 9 A CA 1.664 53.655 52.037 -0.077 0.000 0.623 9 A CB -0.636 18.330 19.000 -0.057 0.000 0.818 9 A HN 0.172 nan 8.150 nan 0.000 0.443 10 V N -1.344 118.534 119.914 -0.060 0.000 2.343 10 V HA -0.231 3.888 4.120 -0.001 0.000 0.247 10 V C 2.246 178.305 176.094 -0.058 0.000 1.051 10 V CA 2.064 64.326 62.300 -0.064 0.000 1.036 10 V CB -0.942 30.845 31.823 -0.061 0.000 0.654 10 V HN 0.623 nan 8.190 nan 0.000 0.451 11 F N 1.548 121.411 119.950 -0.145 0.000 2.069 11 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 11 F C 2.254 178.035 175.800 -0.031 0.000 1.113 11 F CA 2.218 60.182 58.000 -0.059 0.000 1.214 11 F CB -0.307 38.707 39.000 0.023 0.000 0.978 11 F HN 0.205 nan 8.300 nan 0.000 0.474 12 D N -0.169 120.327 120.400 0.160 0.000 2.178 12 D HA -0.102 4.538 4.640 -0.001 0.000 0.201 12 D C 2.378 178.668 176.300 -0.017 0.000 0.980 12 D CA 1.398 55.457 54.000 0.099 0.000 0.842 12 D CB -0.926 39.941 40.800 0.112 0.000 0.948 12 D HN 0.459 nan 8.370 nan 0.000 0.472 13 G N -0.330 108.443 108.800 -0.044 0.000 2.511 13 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.217 13 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.217 13 G C 1.480 176.332 174.900 -0.080 0.000 1.133 13 G CA 0.252 45.322 45.100 -0.049 0.000 0.792 13 G HN 0.197 nan 8.290 nan 0.000 0.539 14 N N -1.307 117.282 118.700 -0.185 0.000 2.272 14 N HA 0.006 4.745 4.740 -0.001 0.000 0.228 14 N C 1.323 176.640 175.510 -0.320 0.000 1.206 14 N CA 0.308 53.204 53.050 -0.257 0.000 0.855 14 N CB 0.652 38.797 38.487 -0.571 0.000 1.248 14 N HN 0.266 nan 8.380 nan 0.000 0.476 15 C N 0.608 119.629 119.300 -0.466 0.000 2.820 15 C HA 0.420 4.879 4.460 -0.001 0.000 0.323 15 C C 2.582 177.249 174.990 -0.538 0.000 1.279 15 C CA -0.139 58.553 59.018 -0.545 0.000 1.790 15 C CB -0.461 26.745 27.740 -0.891 0.000 2.328 15 C HN 0.384 nan 8.230 nan 0.000 0.579 16 A N 1.263 123.767 122.820 -0.527 0.000 2.121 16 A HA 0.205 4.524 4.320 -0.001 0.000 0.218 16 A C 2.266 179.788 177.584 -0.103 0.000 1.154 16 A CA 1.582 53.486 52.037 -0.222 0.000 0.679 16 A CB -0.548 18.434 19.000 -0.030 0.000 0.795 16 A HN 0.564 nan 8.150 nan 0.000 0.458 17 A N -1.538 121.218 122.820 -0.107 0.000 2.024 17 A HA -0.147 4.172 4.320 -0.001 0.000 0.220 17 A C 1.937 179.462 177.584 -0.099 0.000 1.164 17 A CA 1.848 53.845 52.037 -0.066 0.000 0.643 17 A CB -0.699 18.281 19.000 -0.034 0.000 0.806 17 A HN 0.624 nan 8.150 nan 0.000 0.451 18 C N -3.125 116.070 119.300 -0.174 0.000 3.545 18 C HA 0.332 4.791 4.460 -0.001 0.000 0.368 18 C C 1.129 175.902 174.990 -0.361 0.000 1.400 18 C CA -0.195 58.643 59.018 -0.300 0.000 1.848 18 C CB -0.534 26.938 27.740 -0.446 0.000 2.576 18 C HN 0.679 nan 8.230 nan 0.000 0.683 19 H N 0.249 119.270 119.070 -0.082 0.000 2.885 19 H HA 0.387 4.942 4.556 -0.001 0.000 0.254 19 H C 0.759 176.093 175.328 0.010 0.000 1.185 19 H CA 0.181 56.199 56.048 -0.051 0.000 1.029 19 H CB -0.015 29.747 29.762 -0.000 0.000 1.743 19 H HN 0.347 nan 8.280 nan 0.000 0.632 20 A N 0.488 123.378 122.820 0.117 0.000 2.540 20 A HA 0.394 4.713 4.320 -0.001 0.000 0.239 20 A C 1.582 179.200 177.584 0.056 0.000 1.061 20 A CA 1.066 53.211 52.037 0.181 0.000 0.758 20 A CB -0.272 18.806 19.000 0.129 0.000 0.991 20 A HN 0.632 nan 8.150 nan 0.000 0.502 21 G N 0.802 109.645 108.800 0.071 0.000 2.184 21 G HA2 0.133 4.092 3.960 -0.001 0.000 0.264 21 G HA3 0.133 4.092 3.960 -0.001 0.000 0.264 21 G C 1.658 176.292 174.900 -0.445 0.000 0.975 21 G CA 1.037 46.136 45.100 -0.001 0.000 0.642 21 G HN 2.862 nan 8.290 nan 0.000 0.536 22 G N -1.670 106.482 108.800 -1.080 0.000 2.141 22 G HA2 0.192 4.151 3.960 -0.001 0.000 0.242 22 G HA3 0.192 4.151 3.960 -0.001 0.000 0.242 22 G C 1.440 175.966 174.900 -0.623 0.000 0.982 22 G CA 0.985 45.079 45.100 -1.678 0.000 0.662 22 G HN 2.039 nan 8.290 nan 0.000 0.527 23 G N -0.723 107.915 108.800 -0.271 0.000 2.574 23 G HA2 0.531 4.490 3.960 -0.001 0.000 0.248 23 G HA3 0.531 4.490 3.960 -0.001 0.000 0.248 23 G C -0.219 174.734 174.900 0.088 0.000 1.422 23 G CA 0.157 45.209 45.100 -0.080 0.000 1.051 23 G HN 0.724 nan 8.290 nan 0.000 0.560 24 N N -0.358 118.374 118.700 0.054 0.000 2.549 24 N HA 0.117 4.856 4.740 -0.001 0.000 0.290 24 N C -0.094 175.381 175.510 -0.058 0.000 1.122 24 N CA -0.585 52.487 53.050 0.037 0.000 0.885 24 N CB 1.377 39.930 38.487 0.111 0.000 1.455 24 N HN 0.235 nan 8.380 nan 0.000 0.521 25 N N 1.640 120.272 118.700 -0.114 0.000 2.459 25 N HA -0.026 4.714 4.740 -0.001 0.000 0.181 25 N C 1.429 176.884 175.510 -0.092 0.000 1.046 25 N CA 0.706 53.702 53.050 -0.090 0.000 0.904 25 N CB 0.587 39.019 38.487 -0.093 0.000 0.964 25 N HN 0.328 nan 8.380 nan 0.000 0.444 26 V N 0.371 120.217 119.914 -0.113 0.000 2.436 26 V HA 0.158 4.277 4.120 -0.001 0.000 0.240 26 V C 0.954 176.974 176.094 -0.124 0.000 1.040 26 V CA 0.805 63.041 62.300 -0.107 0.000 1.052 26 V CB 0.358 32.117 31.823 -0.108 0.000 0.707 26 V HN 0.081 nan 8.190 nan 0.000 0.469 27 I N 1.024 121.504 120.570 -0.150 0.000 2.595 27 I HA 0.257 4.426 4.170 -0.001 0.000 0.275 27 I C -2.099 173.909 176.117 -0.180 0.000 1.092 27 I CA -1.527 59.628 61.300 -0.242 0.000 1.145 27 I CB 1.910 39.633 38.000 -0.462 0.000 1.276 27 I HN 0.116 nan 8.210 nan 0.000 0.497 28 P HA -0.175 nan 4.420 nan 0.000 0.221 28 P C 0.874 178.167 177.300 -0.011 0.000 1.145 28 P CA 1.239 64.308 63.100 -0.052 0.000 0.795 28 P CB 0.044 31.718 31.700 -0.043 0.000 0.775 29 D N -3.116 117.269 120.400 -0.024 0.000 2.349 29 D HA -0.096 4.543 4.640 -0.001 0.000 0.215 29 D C 0.286 176.675 176.300 0.148 0.000 1.016 29 D CA 0.576 54.617 54.000 0.067 0.000 0.870 29 D CB -1.165 39.671 40.800 0.060 0.000 0.917 29 D HN 0.198 nan 8.370 nan 0.000 0.524 30 H N 1.069 120.044 119.070 -0.159 0.000 2.640 30 H HA 0.278 4.833 4.556 -0.001 0.000 0.220 30 H C 0.532 175.910 175.328 0.082 0.000 1.852 30 H CA -0.650 55.358 56.048 -0.066 0.000 1.275 30 H CB -0.753 28.931 29.762 -0.131 0.000 1.675 30 H HN 0.128 nan 8.280 nan 0.000 0.523 31 T N -2.469 112.196 114.554 0.185 0.000 2.770 31 T HA 0.196 4.545 4.350 -0.001 0.000 0.281 31 T C 1.273 176.004 174.700 0.050 0.000 0.981 31 T CA -0.807 61.349 62.100 0.093 0.000 0.955 31 T CB 0.791 69.677 68.868 0.029 0.000 1.060 31 T HN 0.382 nan 8.240 nan 0.000 0.531 32 L N 0.213 121.396 121.223 -0.067 0.000 2.653 32 L HA 0.197 4.536 4.340 -0.001 0.000 0.232 32 L C 0.995 177.921 176.870 0.093 0.000 1.169 32 L CA -0.312 54.515 54.840 -0.022 0.000 0.951 32 L CB -0.349 41.647 42.059 -0.105 0.000 1.181 32 L HN 0.550 nan 8.230 nan 0.000 0.460 33 Q N 1.163 120.983 119.800 0.033 0.000 2.340 33 Q HA 0.019 4.358 4.340 -0.001 0.000 0.249 33 Q C 1.156 177.098 176.000 -0.097 0.000 0.957 33 Q CA 0.042 55.863 55.803 0.029 0.000 0.882 33 Q CB 1.711 30.451 28.738 0.005 0.000 1.235 33 Q HN 0.232 nan 8.270 nan 0.000 0.439 34 K N 1.376 121.614 120.400 -0.270 0.000 2.020 34 K HA -0.235 4.084 4.320 -0.001 0.000 0.212 34 K C 1.506 177.856 176.600 -0.417 0.000 1.050 34 K CA 1.984 57.891 56.287 -0.632 0.000 0.929 34 K CB -0.222 31.707 32.500 -0.951 0.000 0.714 34 K HN 0.515 nan 8.250 nan 0.000 0.443 35 A N 0.987 123.652 122.820 -0.260 0.000 1.969 35 A HA 0.032 4.351 4.320 -0.001 0.000 0.218 35 A C 2.385 179.860 177.584 -0.183 0.000 1.169 35 A CA 1.604 53.521 52.037 -0.199 0.000 0.635 35 A CB -0.687 18.226 19.000 -0.144 0.000 0.810 35 A HN 0.587 nan 8.150 nan 0.000 0.445 36 A N 0.118 122.876 122.820 -0.103 0.000 1.873 36 A HA -0.023 4.296 4.320 -0.001 0.000 0.215 36 A C 2.078 179.644 177.584 -0.030 0.000 1.186 36 A CA 1.383 53.411 52.037 -0.014 0.000 0.616 36 A CB -0.577 18.518 19.000 0.159 0.000 0.823 36 A HN 0.463 nan 8.150 nan 0.000 0.442 37 I N -0.180 120.388 120.570 -0.004 0.000 2.208 37 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 37 I C 2.448 178.574 176.117 0.016 0.000 1.097 37 I CA 1.693 63.031 61.300 0.065 0.000 1.363 37 I CB -0.470 37.629 38.000 0.165 0.000 1.051 37 I HN 0.424 nan 8.210 nan 0.000 0.413 38 E N 0.203 120.365 120.200 -0.063 0.000 2.160 38 E HA -0.244 4.105 4.350 -0.001 0.000 0.195 38 E C 2.219 178.731 176.600 -0.146 0.000 0.991 38 E CA 0.962 57.327 56.400 -0.060 0.000 0.810 38 E CB -0.003 29.635 29.700 -0.104 0.000 0.742 38 E HN 0.504 nan 8.360 nan 0.000 0.466 39 Q N -0.856 118.750 119.800 -0.324 0.000 2.123 39 Q HA -0.017 4.323 4.340 -0.001 0.000 0.196 39 Q C 1.575 177.274 176.000 -0.503 0.000 0.958 39 Q CA 1.004 56.477 55.803 -0.550 0.000 0.841 39 Q CB 0.156 28.283 28.738 -1.018 0.000 0.915 39 Q HN 0.311 nan 8.270 nan 0.000 0.455 40 F N -0.558 119.315 119.950 -0.129 0.000 2.727 40 F HA 0.193 4.719 4.527 -0.001 0.000 0.302 40 F C 0.627 176.367 175.800 -0.100 0.000 1.107 40 F CA -0.797 57.073 58.000 -0.216 0.000 1.277 40 F CB 0.245 38.899 39.000 -0.578 0.000 1.079 40 F HN -0.055 nan 8.300 nan 0.000 0.594 41 L N 1.681 122.976 121.223 0.121 0.000 2.283 41 L HA 0.276 4.615 4.340 -0.001 0.000 0.287 41 L C -0.057 176.874 176.870 0.101 0.000 1.073 41 L CA -0.495 54.425 54.840 0.133 0.000 0.822 41 L CB -0.286 41.862 42.059 0.149 0.000 1.186 41 L HN -0.102 nan 8.230 nan 0.000 0.436 42 D N 4.277 124.742 120.400 0.107 0.000 2.502 42 D HA 0.328 4.967 4.640 -0.001 0.000 0.249 42 D C 1.150 177.477 176.300 0.045 0.000 1.188 42 D CA 1.698 55.741 54.000 0.071 0.000 0.890 42 D CB 0.526 41.378 40.800 0.087 0.000 1.140 42 D HN 0.875 nan 8.370 nan 0.000 0.505 43 G N 1.960 110.771 108.800 0.018 0.000 2.259 43 G HA2 0.029 3.988 3.960 -0.001 0.000 0.217 43 G HA3 0.029 3.988 3.960 -0.001 0.000 0.217 43 G C 0.848 175.769 174.900 0.036 0.000 1.001 43 G CA 0.256 45.358 45.100 0.003 0.000 0.627 43 G HN 1.585 nan 8.290 nan 0.000 0.501 44 G N -0.788 108.051 108.800 0.066 0.000 2.698 44 G HA2 0.220 4.179 3.960 -0.001 0.000 0.225 44 G HA3 0.220 4.179 3.960 -0.001 0.000 0.225 44 G C -0.248 174.758 174.900 0.177 0.000 1.345 44 G CA 0.098 45.257 45.100 0.099 0.000 0.871 44 G HN 1.708 nan 8.290 nan 0.000 0.540 45 F N 3.066 123.040 119.950 0.039 0.000 2.567 45 F HA 0.600 5.126 4.527 -0.001 0.000 0.352 45 F C 0.410 176.306 175.800 0.160 0.000 1.229 45 F CA -0.893 57.152 58.000 0.076 0.000 1.228 45 F CB -0.758 38.256 39.000 0.023 0.000 1.568 45 F HN 0.508 nan 8.300 nan 0.000 0.634 46 N N 4.834 123.498 118.700 -0.062 0.000 2.308 46 N HA 0.281 5.020 4.740 -0.001 0.000 0.283 46 N C 0.593 176.049 175.510 -0.089 0.000 1.105 46 N CA -0.837 52.156 53.050 -0.095 0.000 0.840 46 N CB 1.633 40.100 38.487 -0.034 0.000 1.633 46 N HN 0.051 nan 8.380 nan 0.000 0.476 47 I N 1.355 121.819 120.570 -0.176 0.000 2.208 47 I HA -0.252 3.917 4.170 -0.001 0.000 0.245 47 I C 1.749 177.851 176.117 -0.025 0.000 1.097 47 I CA 1.897 63.124 61.300 -0.122 0.000 1.363 47 I CB -0.838 37.034 38.000 -0.212 0.000 1.051 47 I HN 0.692 nan 8.210 nan 0.000 0.413 48 E N 1.741 121.928 120.200 -0.022 0.000 2.153 48 E HA -0.125 4.224 4.350 -0.001 0.000 0.194 48 E C 2.194 178.845 176.600 0.086 0.000 0.988 48 E CA 1.314 57.735 56.400 0.034 0.000 0.811 48 E CB -0.578 29.135 29.700 0.022 0.000 0.746 48 E HN 0.467 nan 8.360 nan 0.000 0.466 49 A N 0.980 123.839 122.820 0.064 0.000 1.969 49 A HA -0.056 4.263 4.320 -0.001 0.000 0.218 49 A C 2.241 179.921 177.584 0.161 0.000 1.169 49 A CA 1.022 53.122 52.037 0.104 0.000 0.635 49 A CB -0.590 18.456 19.000 0.077 0.000 0.810 49 A HN 0.230 nan 8.150 nan 0.000 0.445 50 I N -0.527 120.121 120.570 0.130 0.000 2.202 50 I HA -0.195 3.974 4.170 -0.001 0.000 0.242 50 I C 2.345 178.550 176.117 0.147 0.000 1.091 50 I CA 1.016 62.403 61.300 0.144 0.000 1.368 50 I CB -0.430 37.647 38.000 0.129 0.000 1.058 50 I HN 0.140 nan 8.210 nan 0.000 0.410 51 V N 0.505 120.494 119.914 0.126 0.000 2.252 51 V HA -0.374 3.745 4.120 -0.001 0.000 0.249 51 V C 2.346 178.527 176.094 0.144 0.000 1.056 51 V CA 2.344 64.716 62.300 0.120 0.000 1.022 51 V CB -0.964 30.915 31.823 0.092 0.000 0.641 51 V HN 0.396 nan 8.190 nan 0.000 0.445 52 Y N 0.551 120.892 120.300 0.068 0.000 2.114 52 Y HA -0.348 4.201 4.550 -0.002 0.000 0.282 52 Y C 2.792 178.749 175.900 0.094 0.000 1.165 52 Y CA 2.501 60.644 58.100 0.072 0.000 1.148 52 Y CB -0.177 38.318 38.460 0.058 0.000 0.972 52 Y HN 0.296 nan 8.280 nan 0.000 0.504 53 Q N -0.135 119.811 119.800 0.243 0.000 2.230 53 Q HA -0.108 4.231 4.340 -0.001 0.000 0.202 53 Q C 2.048 178.150 176.000 0.169 0.000 0.963 53 Q CA 1.547 57.465 55.803 0.192 0.000 0.866 53 Q CB -0.171 28.702 28.738 0.224 0.000 0.931 53 Q HN 0.650 nan 8.270 nan 0.000 0.452 54 I N 0.541 121.214 120.570 0.172 0.000 2.179 54 I HA -0.277 3.892 4.170 -0.001 0.000 0.242 54 I C 2.023 178.289 176.117 0.249 0.000 1.088 54 I CA 1.416 62.855 61.300 0.231 0.000 1.357 54 I CB -0.244 37.840 38.000 0.140 0.000 1.051 54 I HN 0.255 nan 8.210 nan 0.000 0.409 55 E N 0.770 121.024 120.200 0.090 0.000 2.058 55 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 55 E C 1.563 178.138 176.600 -0.042 0.000 0.997 55 E CA 1.276 57.687 56.400 0.018 0.000 0.801 55 E CB -0.105 29.557 29.700 -0.064 0.000 0.746 55 E HN 0.491 nan 8.360 nan 0.000 0.450 56 N N -0.309 118.309 118.700 -0.136 0.000 2.254 56 N HA 0.070 4.810 4.740 -0.001 0.000 0.190 56 N C 0.587 176.061 175.510 -0.060 0.000 1.107 56 N CA 0.780 53.733 53.050 -0.162 0.000 0.869 56 N CB 1.257 39.530 38.487 -0.357 0.000 0.983 56 N HN 0.148 nan 8.380 nan 0.000 0.487 57 G N 1.779 110.587 108.800 0.014 0.000 2.877 57 G HA2 -0.272 3.687 3.960 -0.001 0.000 0.279 57 G HA3 -0.272 3.687 3.960 -0.001 0.000 0.279 57 G C -0.513 174.430 174.900 0.071 0.000 1.431 57 G CA -0.182 44.948 45.100 0.051 0.000 0.883 57 G HN 0.398 nan 8.290 nan 0.000 0.547 58 K N -0.148 120.301 120.400 0.083 0.000 2.606 58 K HA 0.576 4.896 4.320 -0.001 0.000 0.259 58 K C 0.928 177.569 176.600 0.068 0.000 1.001 58 K CA 0.695 57.036 56.287 0.090 0.000 0.881 58 K CB 0.700 33.281 32.500 0.135 0.000 1.288 58 K HN 2.633 nan 8.250 nan 0.000 0.452 59 G N 2.789 111.615 108.800 0.044 0.000 2.596 59 G HA2 -0.427 3.532 3.960 -0.001 0.000 0.304 59 G HA3 -0.427 3.532 3.960 -0.001 0.000 0.304 59 G C 0.821 175.724 174.900 0.005 0.000 1.189 59 G CA 0.502 45.616 45.100 0.023 0.000 0.986 59 G HN 1.089 nan 8.290 nan 0.000 0.548 60 A N -0.019 122.801 122.820 -0.001 0.000 2.208 60 A HA 0.576 4.895 4.320 -0.001 0.000 0.209 60 A C 1.467 179.051 177.584 -0.001 0.000 1.161 60 A CA 1.566 53.594 52.037 -0.015 0.000 0.782 60 A CB -0.140 18.840 19.000 -0.033 0.000 0.816 60 A HN 1.098 nan 8.150 nan 0.000 0.477 61 M N 1.829 121.452 119.600 0.039 0.000 2.120 61 M HA 0.334 4.813 4.480 -0.001 0.000 0.354 61 M C -2.625 173.699 176.300 0.039 0.000 1.287 61 M CA -2.300 53.053 55.300 0.088 0.000 1.103 61 M CB 1.095 33.799 32.600 0.175 0.000 1.623 61 M HN -0.095 nan 8.290 nan 0.000 0.471 62 P HA 0.205 nan 4.420 nan 0.000 0.272 62 P C -1.331 175.775 177.300 -0.323 0.000 1.230 62 P CA -0.362 62.591 63.100 -0.244 0.000 0.788 62 P CB 0.491 31.910 31.700 -0.468 0.000 0.949 63 A N 0.968 123.570 122.820 -0.362 0.000 2.354 63 A HA 0.323 4.642 4.320 -0.001 0.000 0.269 63 A C -0.253 177.008 177.584 -0.538 0.000 1.109 63 A CA -0.395 51.475 52.037 -0.279 0.000 0.800 63 A CB -0.136 18.767 19.000 -0.161 0.000 1.045 63 A HN 0.660 nan 8.150 nan 0.000 0.489 64 W N -0.054 121.238 121.300 -0.015 0.000 3.008 64 W HA 0.194 4.853 4.660 -0.001 0.000 0.355 64 W C 0.095 176.606 176.519 -0.013 0.000 1.095 64 W CA -0.217 57.124 57.345 -0.008 0.000 1.738 64 W CB 0.288 29.752 29.460 0.006 0.000 1.091 64 W HN 0.765 nan 8.180 nan 0.000 0.574 65 D N 0.148 120.607 120.400 0.099 0.000 2.493 65 D HA 0.270 4.909 4.640 -0.001 0.000 0.240 65 D C 1.545 177.868 176.300 0.039 0.000 1.142 65 D CA 2.284 56.318 54.000 0.057 0.000 0.872 65 D CB 0.772 41.575 40.800 0.004 0.000 1.173 65 D HN 0.264 nan 8.370 nan 0.000 0.467 66 G N 4.156 112.986 108.800 0.050 0.000 2.267 66 G HA2 -0.376 3.583 3.960 -0.001 0.000 0.257 66 G HA3 -0.376 3.583 3.960 -0.001 0.000 0.257 66 G C 1.307 176.239 174.900 0.053 0.000 0.998 66 G CA 0.631 45.753 45.100 0.037 0.000 0.620 66 G HN 0.594 nan 8.290 nan 0.000 0.529 67 R N -0.630 119.926 120.500 0.093 0.000 2.237 67 R HA 0.480 4.819 4.340 -0.001 0.000 0.195 67 R C 0.789 177.197 176.300 0.179 0.000 0.956 67 R CA 0.323 56.502 56.100 0.131 0.000 1.029 67 R CB 0.367 30.750 30.300 0.139 0.000 0.972 67 R HN 0.382 nan 8.270 nan 0.000 0.493 68 L N 1.857 123.191 121.223 0.184 0.000 2.362 68 L HA 0.295 4.634 4.340 -0.001 0.000 0.271 68 L C -0.676 176.245 176.870 0.084 0.000 1.002 68 L CA -1.234 53.683 54.840 0.128 0.000 0.818 68 L CB 1.857 43.984 42.059 0.114 0.000 1.298 68 L HN 0.048 nan 8.230 nan 0.000 0.420 69 D N 0.028 120.461 120.400 0.054 0.000 2.451 69 D HA 0.030 4.669 4.640 -0.001 0.000 0.259 69 D C 0.929 177.251 176.300 0.036 0.000 1.201 69 D CA -0.503 53.522 54.000 0.041 0.000 1.028 69 D CB 0.594 41.412 40.800 0.030 0.000 1.095 69 D HN 0.703 nan 8.370 nan 0.000 0.539 70 E N -0.179 120.039 120.200 0.029 0.000 2.118 70 E HA -0.292 4.057 4.350 -0.001 0.000 0.195 70 E C 0.694 177.307 176.600 0.021 0.000 0.992 70 E CA 1.392 57.808 56.400 0.026 0.000 0.804 70 E CB -0.286 29.427 29.700 0.022 0.000 0.741 70 E HN 0.460 nan 8.360 nan 0.000 0.458 71 D N 0.962 121.372 120.400 0.016 0.000 2.149 71 D HA -0.105 4.535 4.640 -0.001 0.000 0.201 71 D C 1.819 178.126 176.300 0.011 0.000 0.972 71 D CA 1.047 55.054 54.000 0.011 0.000 0.835 71 D CB -0.040 40.765 40.800 0.008 0.000 0.966 71 D HN 0.418 nan 8.370 nan 0.000 0.476 72 E N 0.627 120.834 120.200 0.012 0.000 2.077 72 E HA -0.105 4.245 4.350 -0.001 0.000 0.193 72 E C 2.345 178.949 176.600 0.007 0.000 0.989 72 E CA 0.531 56.934 56.400 0.005 0.000 0.800 72 E CB 0.055 29.757 29.700 0.003 0.000 0.746 72 E HN 0.281 nan 8.360 nan 0.000 0.452 73 I N 1.046 121.627 120.570 0.019 0.000 2.202 73 I HA -0.242 3.927 4.170 -0.001 0.000 0.242 73 I C 2.551 178.688 176.117 0.034 0.000 1.091 73 I CA 0.885 62.201 61.300 0.027 0.000 1.368 73 I CB -0.302 37.726 38.000 0.047 0.000 1.058 73 I HN 0.082 nan 8.210 nan 0.000 0.410 74 A N 0.910 123.746 122.820 0.027 0.000 1.902 74 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 74 A C 2.415 180.017 177.584 0.030 0.000 1.181 74 A CA 2.001 54.051 52.037 0.022 0.000 0.623 74 A CB -1.396 17.610 19.000 0.011 0.000 0.818 74 A HN 0.472 nan 8.150 nan 0.000 0.443 75 G N -1.177 107.640 108.800 0.029 0.000 2.403 75 G HA2 -0.045 3.914 3.960 -0.001 0.000 0.216 75 G HA3 -0.045 3.914 3.960 -0.001 0.000 0.216 75 G C 1.575 176.524 174.900 0.082 0.000 1.154 75 G CA 1.037 46.162 45.100 0.040 0.000 0.784 75 G HN 0.431 nan 8.290 nan 0.000 0.538 76 V N 1.195 121.158 119.914 0.082 0.000 2.427 76 V HA 0.053 4.172 4.120 -0.001 0.000 0.248 76 V C 3.128 179.342 176.094 0.200 0.000 1.051 76 V CA 2.206 64.602 62.300 0.160 0.000 1.048 76 V CB -0.403 31.488 31.823 0.113 0.000 0.666 76 V HN 0.410 nan 8.190 nan 0.000 0.456 77 A N -0.143 122.755 122.820 0.130 0.000 1.902 77 A HA -0.062 4.257 4.320 -0.001 0.000 0.217 77 A C 2.392 180.055 177.584 0.132 0.000 1.181 77 A CA 2.070 54.182 52.037 0.125 0.000 0.623 77 A CB -0.886 18.159 19.000 0.076 0.000 0.818 77 A HN 0.767 nan 8.150 nan 0.000 0.443 78 A N -1.728 121.154 122.820 0.103 0.000 1.969 78 A HA -0.046 4.273 4.320 -0.001 0.000 0.218 78 A C 2.107 179.778 177.584 0.145 0.000 1.169 78 A CA 1.539 53.631 52.037 0.092 0.000 0.635 78 A CB -0.717 18.309 19.000 0.045 0.000 0.810 78 A HN 0.711 nan 8.150 nan 0.000 0.445 79 Y N 0.585 120.898 120.300 0.021 0.000 2.163 79 Y HA -0.161 4.388 4.550 -0.002 0.000 0.288 79 Y C 2.302 178.168 175.900 -0.056 0.000 1.136 79 Y CA 1.859 59.934 58.100 -0.042 0.000 1.147 79 Y CB -0.368 38.059 38.460 -0.054 0.000 0.987 79 Y HN 0.058 nan 8.280 nan 0.000 0.509 80 V N -0.199 119.740 119.914 0.041 0.000 2.332 80 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 80 V C 2.075 178.187 176.094 0.030 0.000 1.055 80 V CA 2.263 64.583 62.300 0.032 0.000 1.038 80 V CB -1.128 30.828 31.823 0.222 0.000 0.651 80 V HN 0.583 nan 8.190 nan 0.000 0.450 81 Y N 1.350 121.639 120.300 -0.018 0.000 2.097 81 Y HA -0.325 4.224 4.550 -0.001 0.000 0.282 81 Y C 2.424 178.315 175.900 -0.015 0.000 1.152 81 Y CA 2.413 60.499 58.100 -0.023 0.000 1.136 81 Y CB -0.431 37.944 38.460 -0.142 0.000 0.975 81 Y HN 0.428 nan 8.280 nan 0.000 0.498 82 D N -1.109 119.304 120.400 0.022 0.000 2.117 82 D HA -0.199 4.440 4.640 -0.001 0.000 0.197 82 D C 1.993 178.107 176.300 -0.310 0.000 0.987 82 D CA 1.481 55.429 54.000 -0.087 0.000 0.829 82 D CB -0.054 40.698 40.800 -0.079 0.000 0.961 82 D HN 0.345 nan 8.370 nan 0.000 0.460 83 Q N -0.130 119.329 119.800 -0.569 0.000 2.119 83 Q HA -0.083 4.256 4.340 -0.001 0.000 0.201 83 Q C 2.209 177.858 176.000 -0.586 0.000 0.972 83 Q CA 1.337 56.603 55.803 -0.895 0.000 0.847 83 Q CB -0.369 27.295 28.738 -1.790 0.000 0.903 83 Q HN 0.419 nan 8.270 nan 0.000 0.433 84 A N 0.983 123.640 122.820 -0.271 0.000 1.872 84 A HA 0.018 4.337 4.320 -0.001 0.000 0.214 84 A C 2.329 179.794 177.584 -0.199 0.000 1.187 84 A CA 1.635 53.604 52.037 -0.113 0.000 0.614 84 A CB -0.651 18.368 19.000 0.031 0.000 0.826 84 A HN 0.345 nan 8.150 nan 0.000 0.442 85 A N -0.690 122.026 122.820 -0.173 0.000 1.933 85 A HA 0.156 4.476 4.320 -0.001 0.000 0.218 85 A C 2.182 179.689 177.584 -0.129 0.000 1.175 85 A CA 1.788 53.737 52.037 -0.146 0.000 0.628 85 A CB -1.012 17.899 19.000 -0.149 0.000 0.814 85 A HN 0.790 nan 8.150 nan 0.000 0.444 86 G N -1.684 107.023 108.800 -0.154 0.000 3.042 86 G HA2 0.195 4.155 3.960 -0.001 0.000 0.212 86 G HA3 0.195 4.155 3.960 -0.001 0.000 0.212 86 G C 0.307 175.121 174.900 -0.144 0.000 1.166 86 G CA 0.371 45.390 45.100 -0.136 0.000 0.767 86 G HN 0.400 nan 8.290 nan 0.000 0.546 87 N N -0.163 118.443 118.700 -0.158 0.000 2.738 87 N HA -0.128 4.611 4.740 -0.001 0.000 0.249 87 N C 1.028 176.459 175.510 -0.132 0.000 1.047 87 N CA 0.956 53.940 53.050 -0.111 0.000 0.707 87 N CB -0.934 37.510 38.487 -0.072 0.000 0.937 87 N HN 0.514 nan 8.380 nan 0.000 0.545 88 K N -1.698 118.540 120.400 -0.270 0.000 2.361 88 K HA 0.063 4.382 4.320 -0.001 0.000 0.194 88 K C 0.876 177.324 176.600 -0.254 0.000 1.032 88 K CA 0.063 56.170 56.287 -0.300 0.000 1.048 88 K CB 0.300 32.547 32.500 -0.421 0.000 0.842 88 K HN 0.256 nan 8.250 nan 0.000 0.526 89 W N 0.000 121.239 121.300 -0.102 0.000 2.388 89 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 89 W CA 0.000 57.301 57.345 -0.073 0.000 1.226 89 W CB 0.000 29.420 29.460 -0.067 0.000 1.126 89 W HN 0.000 nan 8.180 nan 0.000 0.535