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 3lnx_1_B DATA FIRST_RESID 1 DATA SEQUENCE PKPGDIFEVE LAKNDNSLGI SVTGGVNTSV RHGGIYVKAV IPQGAAESDG DATA SEQUENCE RIHKGDRVLA VNGVSLEGAT HKQAVETLRN TGQVVHLLLE KGQS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.259 177.300 -0.069 0.000 1.155 1 P CA 0.000 63.039 63.100 -0.101 0.000 0.800 1 P CB 0.000 31.602 31.700 -0.163 0.000 0.726 2 K N -0.059 120.329 120.400 -0.020 0.000 2.106 2 K HA 0.752 5.069 4.320 -0.005 0.000 0.246 2 K C -2.630 173.983 176.600 0.021 0.000 0.987 2 K CA -1.949 54.333 56.287 -0.009 0.000 0.904 2 K CB 0.528 33.027 32.500 -0.002 0.000 1.071 2 K HN 0.030 nan 8.250 nan 0.000 0.453 3 P HA -0.050 nan 4.420 nan 0.000 0.262 3 P C 0.480 177.817 177.300 0.062 0.000 1.182 3 P CA 1.463 64.594 63.100 0.052 0.000 0.761 3 P CB 0.515 32.238 31.700 0.038 0.000 0.795 4 G N 2.091 110.943 108.800 0.087 0.000 2.258 4 G HA2 -0.187 3.770 3.960 -0.005 0.000 0.233 4 G HA3 -0.187 3.770 3.960 -0.005 0.000 0.233 4 G C -0.025 174.927 174.900 0.087 0.000 1.006 4 G CA -0.312 44.836 45.100 0.079 0.000 0.620 4 G HN 0.499 nan 8.290 nan 0.000 0.511 5 D N 1.451 121.914 120.400 0.104 0.000 2.382 5 D HA 0.424 5.061 4.640 -0.005 0.000 0.245 5 D C 1.135 177.546 176.300 0.184 0.000 1.120 5 D CA -0.226 53.845 54.000 0.119 0.000 0.890 5 D CB 0.713 41.578 40.800 0.108 0.000 1.201 5 D HN 0.150 nan 8.370 nan 0.000 0.433 6 I N 2.833 123.484 120.570 0.135 0.000 2.529 6 I HA 0.185 4.352 4.170 -0.005 0.000 0.284 6 I C 0.288 176.547 176.117 0.237 0.000 1.082 6 I CA -0.059 61.308 61.300 0.112 0.000 1.406 6 I CB -0.595 37.430 38.000 0.041 0.000 1.405 6 I HN 0.298 nan 8.210 nan 0.000 0.548 7 F N 3.656 123.612 119.950 0.010 0.000 2.662 7 F HA 0.753 5.276 4.527 -0.005 0.000 0.312 7 F C -0.828 174.981 175.800 0.015 0.000 1.113 7 F CA -1.042 56.969 58.000 0.019 0.000 0.951 7 F CB 1.547 40.564 39.000 0.029 0.000 1.344 7 F HN 0.542 nan 8.300 nan 0.000 0.462 8 E N 1.218 121.488 120.200 0.116 0.000 2.288 8 E HA 0.703 5.050 4.350 -0.005 0.000 0.268 8 E C -1.611 175.091 176.600 0.170 0.000 0.885 8 E CA -1.279 55.140 56.400 0.033 0.000 0.767 8 E CB 2.859 32.633 29.700 0.123 0.000 1.220 8 E HN 0.936 nan 8.360 nan 0.000 0.427 9 V N -1.257 118.740 119.914 0.138 0.000 2.962 9 V HA 0.569 4.686 4.120 -0.005 0.000 0.313 9 V C -0.944 175.252 176.094 0.169 0.000 1.099 9 V CA -0.931 61.465 62.300 0.161 0.000 0.971 9 V CB 2.039 33.954 31.823 0.154 0.000 1.028 9 V HN 0.728 nan 8.190 nan 0.000 0.430 10 E N 2.976 123.236 120.200 0.101 0.000 2.114 10 E HA 0.524 4.871 4.350 -0.005 0.000 0.266 10 E C -1.458 175.169 176.600 0.045 0.000 0.896 10 E CA -0.387 56.050 56.400 0.061 0.000 0.750 10 E CB 2.113 31.810 29.700 -0.005 0.000 1.121 10 E HN 0.717 nan 8.360 nan 0.000 0.413 11 L N 2.406 123.654 121.223 0.043 0.000 2.325 11 L HA 0.508 4.845 4.340 -0.005 0.000 0.281 11 L C -0.635 176.246 176.870 0.018 0.000 1.004 11 L CA -0.606 54.252 54.840 0.030 0.000 0.823 11 L CB 1.530 43.606 42.059 0.028 0.000 1.236 11 L HN 0.468 nan 8.230 nan 0.000 0.415 12 A N 5.211 128.038 122.820 0.013 0.000 2.366 12 A HA 0.421 4.738 4.320 -0.005 0.000 0.272 12 A C 0.102 177.690 177.584 0.006 0.000 1.135 12 A CA -0.448 51.593 52.037 0.007 0.000 0.804 12 A CB -0.041 18.962 19.000 0.005 0.000 1.064 12 A HN 0.757 nan 8.150 nan 0.000 0.499 13 K N 1.825 122.227 120.400 0.004 0.000 2.319 13 K HA 0.112 4.429 4.320 -0.005 0.000 0.265 13 K C -0.620 175.982 176.600 0.002 0.000 1.000 13 K CA -0.056 56.232 56.287 0.002 0.000 0.943 13 K CB 0.287 32.787 32.500 0.001 0.000 0.950 13 K HN 0.657 nan 8.250 nan 0.000 0.485 14 N N 2.309 121.010 118.700 0.002 0.000 2.417 14 N HA 0.095 4.832 4.740 -0.005 0.000 0.274 14 N C -1.337 174.174 175.510 0.002 0.000 0.987 14 N CA -0.332 52.719 53.050 0.002 0.000 0.912 14 N CB 1.248 39.736 38.487 0.002 0.000 1.177 14 N HN 0.467 nan 8.380 nan 0.000 0.490 15 D N 1.167 121.568 120.400 0.002 0.000 2.686 15 D HA -0.224 4.413 4.640 -0.005 0.000 0.235 15 D C -0.120 176.180 176.300 0.001 0.000 1.160 15 D CA 0.710 54.711 54.000 0.002 0.000 0.645 15 D CB -1.035 39.766 40.800 0.002 0.000 1.039 15 D HN 0.718 nan 8.370 nan 0.000 0.423 16 N N -1.355 117.345 118.700 0.001 0.000 2.714 16 N HA -0.254 4.483 4.740 -0.005 0.000 0.250 16 N C -1.109 174.400 175.510 -0.001 0.000 1.117 16 N CA 1.363 54.413 53.050 -0.000 0.000 0.719 16 N CB -0.662 37.825 38.487 -0.001 0.000 1.081 16 N HN 0.389 nan 8.380 nan 0.000 0.557 17 S N -0.813 114.887 115.700 -0.000 0.000 2.538 17 S HA 0.578 5.045 4.470 -0.005 0.000 0.288 17 S C 0.968 175.567 174.600 -0.001 0.000 1.108 17 S CA -0.804 57.395 58.200 -0.001 0.000 0.971 17 S CB 1.035 64.236 63.200 0.001 0.000 1.041 17 S HN 0.219 nan 8.310 nan 0.000 0.483 18 L N 3.626 124.848 121.223 -0.003 0.000 2.478 18 L HA 0.232 4.569 4.340 -0.005 0.000 0.223 18 L C 1.775 178.644 176.870 -0.001 0.000 1.140 18 L CA 0.664 55.502 54.840 -0.002 0.000 0.842 18 L CB -0.571 41.484 42.059 -0.006 0.000 0.953 18 L HN 1.077 nan 8.230 nan 0.000 0.452 19 G N 1.674 110.475 108.800 0.001 0.000 2.225 19 G HA2 -0.282 3.675 3.960 -0.005 0.000 0.264 19 G HA3 -0.282 3.675 3.960 -0.005 0.000 0.264 19 G C 0.067 174.970 174.900 0.005 0.000 1.060 19 G CA 0.511 45.613 45.100 0.003 0.000 0.833 19 G HN 0.495 nan 8.290 nan 0.000 0.498 20 I N -2.163 118.410 120.570 0.006 0.000 2.582 20 I HA 0.848 5.015 4.170 -0.005 0.000 0.292 20 I C 0.106 176.235 176.117 0.021 0.000 1.066 20 I CA -0.759 60.549 61.300 0.013 0.000 1.053 20 I CB 2.363 40.368 38.000 0.010 0.000 1.241 20 I HN 0.281 nan 8.210 nan 0.000 0.421 21 S N 5.061 120.783 115.700 0.036 0.000 2.578 21 S HA 0.834 5.301 4.470 -0.005 0.000 0.283 21 S C -0.110 174.533 174.600 0.072 0.000 1.195 21 S CA -0.518 57.714 58.200 0.053 0.000 1.050 21 S CB 1.764 65.001 63.200 0.061 0.000 1.012 21 S HN 0.995 nan 8.310 nan 0.000 0.511 22 V N -0.837 119.133 119.914 0.092 0.000 2.919 22 V HA 0.936 5.053 4.120 -0.005 0.000 0.316 22 V C -0.090 176.153 176.094 0.249 0.000 1.077 22 V CA -0.497 61.875 62.300 0.121 0.000 0.977 22 V CB 1.381 33.227 31.823 0.038 0.000 1.039 22 V HN 1.037 nan 8.190 nan 0.000 0.441 23 T N 0.662 115.362 114.554 0.244 0.000 2.906 23 T HA 0.839 5.186 4.350 -0.005 0.000 0.295 23 T C -0.075 174.803 174.700 0.297 0.000 1.075 23 T CA 0.826 63.075 62.100 0.250 0.000 1.005 23 T CB 1.006 69.953 68.868 0.132 0.000 1.136 23 T HN 2.762 nan 8.240 nan 0.000 0.498 24 G N 0.476 109.433 108.800 0.261 0.000 2.566 24 G HA2 0.489 4.446 3.960 -0.005 0.000 0.599 24 G HA3 0.489 4.446 3.960 -0.005 0.000 0.599 24 G C 0.073 175.117 174.900 0.240 0.000 1.292 24 G CA -0.080 45.165 45.100 0.242 0.000 0.922 24 G HN 2.299 nan 8.290 nan 0.000 0.514 25 G N -3.140 105.759 108.800 0.165 0.000 2.335 25 G HA2 0.494 4.451 3.960 -0.005 0.000 0.592 25 G HA3 0.494 4.451 3.960 -0.005 0.000 0.592 25 G C 0.800 175.755 174.900 0.091 0.000 1.442 25 G CA 0.791 45.963 45.100 0.121 0.000 0.976 25 G HN 2.265 nan 8.290 nan 0.000 0.652 26 V N -0.928 119.026 119.914 0.066 0.000 2.720 26 V HA -0.077 4.040 4.120 -0.005 0.000 0.256 26 V C 2.217 178.339 176.094 0.046 0.000 1.082 26 V CA 2.207 64.540 62.300 0.054 0.000 1.101 26 V CB -0.546 31.301 31.823 0.040 0.000 0.693 26 V HN 0.990 nan 8.190 nan 0.000 0.479 27 N N 2.034 120.763 118.700 0.050 0.000 2.521 27 N HA -0.043 4.694 4.740 -0.005 0.000 0.188 27 N C 0.842 176.368 175.510 0.027 0.000 1.146 27 N CA 0.969 54.041 53.050 0.037 0.000 0.893 27 N CB -0.322 38.190 38.487 0.041 0.000 0.975 27 N HN 0.771 nan 8.380 nan 0.000 0.451 28 T N -2.366 112.209 114.554 0.034 0.000 2.937 28 T HA 0.377 4.724 4.350 -0.005 0.000 0.283 28 T C 0.844 175.548 174.700 0.007 0.000 1.012 28 T CA -0.461 61.648 62.100 0.015 0.000 0.997 28 T CB 1.435 70.316 68.868 0.022 0.000 1.136 28 T HN 0.092 nan 8.240 nan 0.000 0.551 29 S N -0.452 115.241 115.700 -0.012 0.000 2.597 29 S HA 0.246 4.713 4.470 -0.005 0.000 0.224 29 S C 0.413 174.989 174.600 -0.040 0.000 0.955 29 S CA -0.641 57.541 58.200 -0.029 0.000 0.933 29 S CB -0.601 62.577 63.200 -0.037 0.000 0.788 29 S HN 0.608 nan 8.310 nan 0.000 0.488 30 V N 4.038 123.944 119.914 -0.014 0.000 2.485 30 V HA 0.215 4.332 4.120 -0.005 0.000 0.287 30 V C 1.225 177.311 176.094 -0.014 0.000 1.022 30 V CA -0.492 61.796 62.300 -0.020 0.000 1.067 30 V CB -0.416 31.428 31.823 0.034 0.000 0.967 30 V HN 0.492 nan 8.190 nan 0.000 0.479 31 R N 3.453 123.899 120.500 -0.090 0.000 3.614 31 R HA -0.298 4.039 4.340 -0.005 0.000 0.542 31 R C 0.761 176.995 176.300 -0.109 0.000 0.241 31 R CA 2.235 58.291 56.100 -0.073 0.000 1.684 31 R CB -0.909 29.401 30.300 0.016 0.000 0.889 31 R HN 0.894 nan 8.270 nan 0.000 0.611 32 H N 0.450 119.581 119.070 0.101 0.000 2.503 32 H HA 0.361 4.917 4.556 0.001 0.000 0.296 32 H C 1.069 176.449 175.328 0.087 0.000 1.097 32 H CA 0.870 56.966 56.048 0.079 0.000 1.055 32 H CB 0.410 30.213 29.762 0.068 0.000 1.580 32 H HN 0.819 nan 8.280 nan 0.000 0.546 33 G N -0.428 108.479 108.800 0.179 0.000 2.176 33 G HA2 -0.242 3.715 3.960 -0.005 0.000 0.232 33 G HA3 -0.242 3.715 3.960 -0.005 0.000 0.232 33 G C 0.877 175.865 174.900 0.148 0.000 0.986 33 G CA -0.146 45.038 45.100 0.140 0.000 0.643 33 G HN 0.726 nan 8.290 nan 0.000 0.522 34 G N -0.301 108.624 108.800 0.209 0.000 2.667 34 G HA2 0.492 4.449 3.960 -0.005 0.000 0.250 34 G HA3 0.492 4.449 3.960 -0.005 0.000 0.250 34 G C 0.152 175.060 174.900 0.014 0.000 1.212 34 G CA -0.274 44.852 45.100 0.043 0.000 0.874 34 G HN 0.432 nan 8.290 nan 0.000 0.561 35 I N 0.791 121.232 120.570 -0.216 0.000 2.321 35 I HA 0.325 4.492 4.170 -0.005 0.000 0.291 35 I C -0.825 175.100 176.117 -0.319 0.000 0.998 35 I CA -0.805 60.422 61.300 -0.123 0.000 1.227 35 I CB 0.469 38.402 38.000 -0.112 0.000 1.368 35 I HN 0.298 nan 8.210 nan 0.000 0.466 36 Y N 4.247 124.570 120.300 0.038 0.000 2.524 36 Y HA 0.438 4.985 4.550 -0.006 0.000 0.344 36 Y C 0.293 176.219 175.900 0.043 0.000 1.012 36 Y CA -1.072 57.051 58.100 0.039 0.000 1.068 36 Y CB 1.701 40.189 38.460 0.047 0.000 1.249 36 Y HN 0.164 nan 8.280 nan 0.000 0.468 37 V N 3.190 123.221 119.914 0.195 0.000 2.446 37 V HA 0.022 4.139 4.120 -0.005 0.000 0.276 37 V C 1.004 177.182 176.094 0.141 0.000 1.030 37 V CA -0.033 62.347 62.300 0.134 0.000 1.033 37 V CB 0.982 32.873 31.823 0.113 0.000 0.993 37 V HN 0.855 nan 8.190 nan 0.000 0.477 38 K N 3.979 124.448 120.400 0.115 0.000 2.098 38 K HA 0.322 4.639 4.320 -0.005 0.000 0.203 38 K C 0.602 177.246 176.600 0.072 0.000 1.051 38 K CA 1.103 57.445 56.287 0.092 0.000 0.957 38 K CB 0.272 32.825 32.500 0.088 0.000 0.738 38 K HN 0.811 nan 8.250 nan 0.000 0.447 39 A N 0.234 123.094 122.820 0.067 0.000 2.574 39 A HA 0.481 4.798 4.320 -0.005 0.000 0.297 39 A C -1.546 176.065 177.584 0.045 0.000 1.062 39 A CA -0.759 51.310 52.037 0.054 0.000 0.686 39 A CB 2.001 21.027 19.000 0.044 0.000 1.285 39 A HN -0.058 nan 8.150 nan 0.000 0.403 40 V N 3.807 123.743 119.914 0.037 0.000 2.348 40 V HA 0.247 4.364 4.120 -0.005 0.000 0.270 40 V C -0.044 176.061 176.094 0.017 0.000 1.037 40 V CA -0.538 61.772 62.300 0.016 0.000 0.872 40 V CB 0.876 32.695 31.823 -0.007 0.000 1.002 40 V HN 0.657 nan 8.190 nan 0.000 0.464 41 I N 7.626 128.205 120.570 0.014 0.000 2.533 41 I HA 0.215 4.382 4.170 -0.005 0.000 0.284 41 I C -1.986 174.138 176.117 0.012 0.000 1.109 41 I CA -2.511 58.797 61.300 0.015 0.000 1.412 41 I CB 0.510 38.518 38.000 0.013 0.000 1.396 41 I HN 0.374 nan 8.210 nan 0.000 0.543 42 P HA 0.055 nan 4.420 nan 0.000 0.266 42 P C -0.060 177.246 177.300 0.009 0.000 1.195 42 P CA 0.240 63.347 63.100 0.013 0.000 0.768 42 P CB 0.312 32.021 31.700 0.014 0.000 0.838 43 Q N -1.286 118.519 119.800 0.008 0.000 2.324 43 Q HA -0.171 4.166 4.340 -0.005 0.000 0.200 43 Q C 0.798 176.801 176.000 0.005 0.000 0.645 43 Q CA 1.128 56.935 55.803 0.006 0.000 1.377 43 Q CB -2.393 26.349 28.738 0.007 0.000 1.486 43 Q HN 0.703 nan 8.270 nan 0.000 0.796 44 G N -0.637 108.165 108.800 0.004 0.000 2.557 44 G HA2 0.584 4.541 3.960 -0.005 0.000 0.292 44 G HA3 0.584 4.541 3.960 -0.005 0.000 0.292 44 G C 0.937 175.837 174.900 -0.001 0.000 1.237 44 G CA -0.024 45.077 45.100 0.002 0.000 0.978 44 G HN 0.232 nan 8.290 nan 0.000 0.498 45 A N -0.139 122.681 122.820 -0.000 0.000 1.877 45 A HA 0.127 4.444 4.320 -0.005 0.000 0.216 45 A C 2.743 180.324 177.584 -0.005 0.000 1.186 45 A CA 2.674 54.710 52.037 -0.001 0.000 0.620 45 A CB -0.979 18.022 19.000 0.002 0.000 0.822 45 A HN 1.313 nan 8.150 nan 0.000 0.443 46 A N -0.550 122.264 122.820 -0.009 0.000 1.933 46 A HA -0.199 4.118 4.320 -0.005 0.000 0.218 46 A C 2.057 179.614 177.584 -0.045 0.000 1.175 46 A CA 1.862 53.886 52.037 -0.022 0.000 0.628 46 A CB -0.536 18.451 19.000 -0.022 0.000 0.814 46 A HN 0.691 nan 8.150 nan 0.000 0.444 47 E N -0.202 119.978 120.200 -0.033 0.000 2.047 47 E HA -0.134 4.213 4.350 -0.005 0.000 0.191 47 E C 2.148 178.736 176.600 -0.021 0.000 0.987 47 E CA 1.263 57.643 56.400 -0.034 0.000 0.799 47 E CB -0.085 29.608 29.700 -0.010 0.000 0.752 47 E HN 0.545 nan 8.360 nan 0.000 0.449 48 S N 0.670 116.364 115.700 -0.010 0.000 2.368 48 S HA -0.206 4.261 4.470 -0.005 0.000 0.225 48 S C 1.596 176.195 174.600 -0.003 0.000 1.030 48 S CA 1.589 59.788 58.200 -0.002 0.000 0.999 48 S CB -0.346 62.855 63.200 0.001 0.000 0.844 48 S HN 0.435 nan 8.310 nan 0.000 0.459 49 D N -0.091 120.304 120.400 -0.007 0.000 2.149 49 D HA 0.019 4.656 4.640 -0.005 0.000 0.201 49 D C 1.458 177.754 176.300 -0.007 0.000 0.972 49 D CA 1.377 55.376 54.000 -0.000 0.000 0.835 49 D CB -0.302 40.503 40.800 0.007 0.000 0.966 49 D HN 0.408 nan 8.370 nan 0.000 0.476 50 G N -0.118 108.660 108.800 -0.037 0.000 2.176 50 G HA2 -0.363 3.594 3.960 -0.005 0.000 0.253 50 G HA3 -0.363 3.594 3.960 -0.005 0.000 0.253 50 G C 1.301 176.163 174.900 -0.063 0.000 0.979 50 G CA 0.447 45.523 45.100 -0.040 0.000 0.641 50 G HN 0.388 nan 8.290 nan 0.000 0.530 51 R N -0.587 119.873 120.500 -0.067 0.000 2.223 51 R HA 0.391 4.728 4.340 -0.005 0.000 0.198 51 R C 0.971 177.225 176.300 -0.077 0.000 0.984 51 R CA 0.454 56.529 56.100 -0.042 0.000 1.018 51 R CB 0.307 30.632 30.300 0.042 0.000 0.945 51 R HN 0.467 nan 8.270 nan 0.000 0.479 52 I N 0.785 121.255 120.570 -0.167 0.000 2.412 52 I HA 0.230 4.397 4.170 -0.005 0.000 0.296 52 I C -0.578 175.285 176.117 -0.424 0.000 0.987 52 I CA -0.624 60.654 61.300 -0.036 0.000 1.180 52 I CB 1.499 39.533 38.000 0.056 0.000 1.340 52 I HN 0.049 nan 8.210 nan 0.000 0.455 53 H N 2.976 122.121 119.070 0.125 0.000 2.946 53 H HA 0.325 4.877 4.556 -0.006 0.000 0.365 53 H C -0.692 174.693 175.328 0.096 0.000 1.197 53 H CA -1.097 55.001 56.048 0.083 0.000 1.131 53 H CB 1.304 31.096 29.762 0.051 0.000 1.849 53 H HN 0.372 nan 8.280 nan 0.000 0.555 54 K N 0.631 121.151 120.400 0.200 0.000 2.530 54 K HA 0.111 4.428 4.320 -0.005 0.000 0.280 54 K C 0.826 177.521 176.600 0.158 0.000 1.004 54 K CA 1.434 57.809 56.287 0.146 0.000 1.071 54 K CB -0.286 32.279 32.500 0.109 0.000 0.876 54 K HN 0.934 nan 8.250 nan 0.000 0.487 55 G N 2.917 111.815 108.800 0.164 0.000 2.234 55 G HA2 -0.213 3.744 3.960 -0.005 0.000 0.235 55 G HA3 -0.213 3.744 3.960 -0.005 0.000 0.235 55 G C -0.377 174.686 174.900 0.271 0.000 0.997 55 G CA 0.149 45.357 45.100 0.180 0.000 0.623 55 G HN 0.732 nan 8.290 nan 0.000 0.514 56 D N 0.479 121.029 120.400 0.249 0.000 2.399 56 D HA 0.418 5.055 4.640 -0.005 0.000 0.241 56 D C 0.802 177.202 176.300 0.167 0.000 1.133 56 D CA 0.078 54.222 54.000 0.242 0.000 0.890 56 D CB 0.701 41.665 40.800 0.272 0.000 1.201 56 D HN 0.462 nan 8.370 nan 0.000 0.432 57 R N 1.126 121.646 120.500 0.034 0.000 2.312 57 R HA 0.386 4.723 4.340 -0.005 0.000 0.311 57 R C -1.148 175.005 176.300 -0.245 0.000 1.004 57 R CA -0.676 55.258 56.100 -0.276 0.000 0.902 57 R CB 0.773 30.844 30.300 -0.382 0.000 1.073 57 R HN 0.143 nan 8.270 nan 0.000 0.457 58 V N 7.458 127.213 119.914 -0.265 0.000 2.368 58 V HA 0.107 4.224 4.120 -0.005 0.000 0.266 58 V C 1.101 177.062 176.094 -0.221 0.000 1.045 58 V CA -0.150 62.019 62.300 -0.218 0.000 0.899 58 V CB 1.161 32.886 31.823 -0.163 0.000 1.006 58 V HN 0.856 nan 8.190 nan 0.000 0.470 59 L N 3.682 124.775 121.223 -0.216 0.000 2.298 59 L HA 0.492 4.829 4.340 -0.005 0.000 0.209 59 L C 0.978 177.752 176.870 -0.159 0.000 1.084 59 L CA 0.918 55.650 54.840 -0.180 0.000 0.816 59 L CB 0.080 42.038 42.059 -0.168 0.000 0.967 59 L HN 0.752 nan 8.230 nan 0.000 0.460 60 A N -0.800 121.913 122.820 -0.179 0.000 2.612 60 A HA 0.688 5.005 4.320 -0.005 0.000 0.293 60 A C -1.538 175.941 177.584 -0.175 0.000 1.075 60 A CA -0.398 51.542 52.037 -0.162 0.000 0.680 60 A CB 1.737 20.639 19.000 -0.165 0.000 1.279 60 A HN -0.230 nan 8.150 nan 0.000 0.411 61 V N 2.162 121.995 119.914 -0.136 0.000 2.525 61 V HA 0.399 4.516 4.120 -0.005 0.000 0.299 61 V C -0.243 175.802 176.094 -0.080 0.000 1.034 61 V CA -0.696 61.538 62.300 -0.111 0.000 0.863 61 V CB 1.455 33.231 31.823 -0.079 0.000 0.999 61 V HN 0.973 nan 8.190 nan 0.000 0.423 62 N N 3.879 122.546 118.700 -0.056 0.000 2.716 62 N HA -0.218 4.519 4.740 -0.005 0.000 0.250 62 N C 1.164 176.675 175.510 0.002 0.000 1.033 62 N CA 1.760 54.822 53.050 0.020 0.000 0.727 62 N CB -0.976 37.525 38.487 0.023 0.000 0.950 62 N HN 1.602 nan 8.380 nan 0.000 0.541 63 G N -3.294 105.474 108.800 -0.053 0.000 2.176 63 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.253 63 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.253 63 G C -0.098 174.773 174.900 -0.048 0.000 0.979 63 G CA 0.268 45.346 45.100 -0.037 0.000 0.641 63 G HN 0.530 nan 8.290 nan 0.000 0.530 64 V N 1.199 121.077 119.914 -0.059 0.000 2.448 64 V HA 0.708 4.825 4.120 -0.005 0.000 0.295 64 V C 0.906 176.959 176.094 -0.069 0.000 1.025 64 V CA -0.092 62.177 62.300 -0.052 0.000 0.859 64 V CB 1.592 33.392 31.823 -0.040 0.000 0.988 64 V HN 0.561 nan 8.190 nan 0.000 0.431 65 S N 3.870 119.532 115.700 -0.064 0.000 2.563 65 S HA 0.211 4.678 4.470 -0.005 0.000 0.284 65 S C 0.862 175.422 174.600 -0.066 0.000 1.331 65 S CA -0.296 57.861 58.200 -0.071 0.000 1.047 65 S CB 0.280 63.445 63.200 -0.058 0.000 0.859 65 S HN 0.622 nan 8.310 nan 0.000 0.514 66 L N 2.692 123.869 121.223 -0.078 0.000 2.612 66 L HA 0.204 4.541 4.340 -0.005 0.000 0.230 66 L C 1.216 178.053 176.870 -0.054 0.000 1.140 66 L CA 0.101 54.899 54.840 -0.071 0.000 0.896 66 L CB -0.500 41.505 42.059 -0.090 0.000 1.065 66 L HN 0.748 nan 8.230 nan 0.000 0.447 67 E N 0.812 120.984 120.200 -0.048 0.000 2.415 67 E HA 0.109 4.456 4.350 -0.005 0.000 0.263 67 E C 1.181 177.769 176.600 -0.020 0.000 0.995 67 E CA 0.790 57.171 56.400 -0.032 0.000 0.915 67 E CB 0.410 30.093 29.700 -0.030 0.000 0.951 67 E HN 0.326 nan 8.360 nan 0.000 0.449 68 G N 2.538 111.333 108.800 -0.008 0.000 2.176 68 G HA2 -0.318 3.639 3.960 -0.005 0.000 0.253 68 G HA3 -0.318 3.639 3.960 -0.005 0.000 0.253 68 G C 0.260 175.160 174.900 0.000 0.000 0.979 68 G CA 0.067 45.167 45.100 -0.000 0.000 0.641 68 G HN 0.904 nan 8.290 nan 0.000 0.530 69 A N 0.916 123.731 122.820 -0.008 0.000 2.440 69 A HA 0.677 4.994 4.320 -0.005 0.000 0.251 69 A C 1.076 178.667 177.584 0.011 0.000 1.089 69 A CA 1.136 53.167 52.037 -0.009 0.000 0.779 69 A CB 0.176 19.158 19.000 -0.030 0.000 1.022 69 A HN 1.751 nan 8.150 nan 0.000 0.492 70 T N -0.344 114.221 114.554 0.018 0.000 2.788 70 T HA 0.141 4.488 4.350 -0.005 0.000 0.287 70 T C 1.263 175.996 174.700 0.056 0.000 1.007 70 T CA 0.374 62.503 62.100 0.048 0.000 1.005 70 T CB 0.325 69.222 68.868 0.049 0.000 1.012 70 T HN 0.711 nan 8.240 nan 0.000 0.530 71 H N 0.715 119.792 119.070 0.012 0.000 2.289 71 H HA -0.119 4.434 4.556 -0.005 0.000 0.296 71 H C 2.129 177.461 175.328 0.007 0.000 1.091 71 H CA 2.240 58.296 56.048 0.013 0.000 1.274 71 H CB -0.120 29.653 29.762 0.018 0.000 1.364 71 H HN 0.572 nan 8.280 nan 0.000 0.490 72 K N 1.197 121.634 120.400 0.063 0.000 2.032 72 K HA -0.170 4.147 4.320 -0.005 0.000 0.209 72 K C 2.216 178.782 176.600 -0.055 0.000 1.048 72 K CA 1.636 57.925 56.287 0.004 0.000 0.927 72 K CB -0.292 32.238 32.500 0.050 0.000 0.712 72 K HN 0.549 nan 8.250 nan 0.000 0.441 73 Q N -0.403 119.376 119.800 -0.036 0.000 2.096 73 Q HA -0.116 4.221 4.340 -0.005 0.000 0.204 73 Q C 2.107 178.064 176.000 -0.071 0.000 0.982 73 Q CA 1.718 57.497 55.803 -0.041 0.000 0.850 73 Q CB -0.186 28.538 28.738 -0.023 0.000 0.901 73 Q HN 0.419 nan 8.270 nan 0.000 0.422 74 A N 0.272 123.028 122.820 -0.107 0.000 1.898 74 A HA -0.131 4.186 4.320 -0.005 0.000 0.216 74 A C 2.339 179.836 177.584 -0.145 0.000 1.181 74 A CA 1.264 53.225 52.037 -0.127 0.000 0.620 74 A CB -0.707 18.205 19.000 -0.146 0.000 0.819 74 A HN 0.210 nan 8.150 nan 0.000 0.442 75 V N 0.458 120.246 119.914 -0.208 0.000 2.287 75 V HA -0.228 3.889 4.120 -0.005 0.000 0.248 75 V C 2.561 178.600 176.094 -0.091 0.000 1.053 75 V CA 2.201 64.401 62.300 -0.166 0.000 1.027 75 V CB -0.701 31.005 31.823 -0.194 0.000 0.646 75 V HN 0.525 nan 8.190 nan 0.000 0.447 76 E N -0.186 119.969 120.200 -0.074 0.000 2.150 76 E HA -0.145 4.202 4.350 -0.005 0.000 0.193 76 E C 2.317 178.892 176.600 -0.043 0.000 0.985 76 E CA 1.570 57.943 56.400 -0.046 0.000 0.814 76 E CB -0.582 29.098 29.700 -0.033 0.000 0.752 76 E HN 0.569 nan 8.360 nan 0.000 0.466 77 T N 1.734 116.256 114.554 -0.052 0.000 2.788 77 T HA -0.067 4.280 4.350 -0.005 0.000 0.268 77 T C 2.089 176.761 174.700 -0.046 0.000 1.044 77 T CA 0.702 62.774 62.100 -0.047 0.000 1.139 77 T CB -0.131 68.705 68.868 -0.054 0.000 0.867 77 T HN 0.077 nan 8.240 nan 0.000 0.454 78 L N 0.204 121.394 121.223 -0.055 0.000 2.093 78 L HA -0.004 4.333 4.340 -0.005 0.000 0.208 78 L C 2.862 179.712 176.870 -0.033 0.000 1.085 78 L CA 1.207 56.019 54.840 -0.047 0.000 0.755 78 L CB -0.362 41.664 42.059 -0.054 0.000 0.904 78 L HN 0.120 nan 8.230 nan 0.000 0.435 79 R N -0.095 120.386 120.500 -0.032 0.000 2.092 79 R HA -0.040 4.297 4.340 -0.005 0.000 0.231 79 R C 0.458 176.747 176.300 -0.017 0.000 1.119 79 R CA 0.658 56.744 56.100 -0.022 0.000 0.970 79 R CB -0.277 30.010 30.300 -0.021 0.000 0.864 79 R HN 0.310 nan 8.270 nan 0.000 0.440 80 N N 1.825 120.513 118.700 -0.020 0.000 3.254 80 N HA 0.011 4.748 4.740 -0.005 0.000 0.308 80 N C -0.539 174.963 175.510 -0.013 0.000 1.281 80 N CA 0.382 53.422 53.050 -0.015 0.000 1.212 80 N CB 0.555 39.032 38.487 -0.016 0.000 1.478 80 N HN 0.258 nan 8.380 nan 0.000 0.548 81 T N -4.281 110.267 114.554 -0.011 0.000 2.838 81 T HA 0.734 5.081 4.350 -0.005 0.000 0.292 81 T C 0.677 175.375 174.700 -0.004 0.000 1.113 81 T CA -0.955 61.141 62.100 -0.007 0.000 1.008 81 T CB 1.777 70.641 68.868 -0.007 0.000 1.259 81 T HN 0.071 nan 8.240 nan 0.000 0.520 82 G N -0.496 108.303 108.800 -0.001 0.000 2.531 82 G HA2 0.376 4.333 3.960 -0.005 0.000 0.253 82 G HA3 0.376 4.333 3.960 -0.005 0.000 0.253 82 G C 0.586 175.486 174.900 0.000 0.000 1.439 82 G CA 0.076 45.175 45.100 -0.001 0.000 1.056 82 G HN 0.782 nan 8.290 nan 0.000 0.555 83 Q N -1.605 118.195 119.800 0.000 0.000 2.187 83 Q HA 0.080 4.417 4.340 -0.005 0.000 0.199 83 Q C 0.561 176.563 176.000 0.002 0.000 0.957 83 Q CA 0.648 56.451 55.803 0.000 0.000 0.857 83 Q CB -0.053 28.685 28.738 -0.000 0.000 0.929 83 Q HN 0.315 nan 8.270 nan 0.000 0.453 84 V N 1.015 120.931 119.914 0.003 0.000 2.487 84 V HA 0.579 4.696 4.120 -0.005 0.000 0.298 84 V C -1.293 174.811 176.094 0.016 0.000 1.028 84 V CA -0.885 61.419 62.300 0.007 0.000 0.860 84 V CB 1.893 33.717 31.823 0.001 0.000 0.991 84 V HN 0.003 nan 8.190 nan 0.000 0.427 85 V N 6.602 126.532 119.914 0.026 0.000 2.459 85 V HA 0.431 4.548 4.120 -0.005 0.000 0.295 85 V C -0.071 176.078 176.094 0.091 0.000 1.029 85 V CA -0.670 61.655 62.300 0.042 0.000 0.874 85 V CB 1.571 33.405 31.823 0.018 0.000 0.985 85 V HN 0.948 nan 8.190 nan 0.000 0.438 86 H N 5.346 124.399 119.070 -0.027 0.000 2.668 86 H HA 0.606 5.160 4.556 -0.004 0.000 0.303 86 H C -1.203 174.095 175.328 -0.050 0.000 1.074 86 H CA -0.609 55.420 56.048 -0.032 0.000 1.406 86 H CB 0.776 30.520 29.762 -0.029 0.000 1.442 86 H HN 0.483 nan 8.280 nan 0.000 0.482 87 L N 6.057 127.247 121.223 -0.055 0.000 2.365 87 L HA 0.279 4.616 4.340 -0.005 0.000 0.273 87 L C -1.063 175.617 176.870 -0.317 0.000 1.000 87 L CA -1.041 53.680 54.840 -0.197 0.000 0.819 87 L CB 2.131 44.117 42.059 -0.121 0.000 1.284 87 L HN 0.459 nan 8.230 nan 0.000 0.418 88 L N 3.924 124.931 121.223 -0.359 0.000 2.313 88 L HA 0.706 5.043 4.340 -0.005 0.000 0.283 88 L C -1.164 175.474 176.870 -0.386 0.000 1.013 88 L CA -0.020 54.602 54.840 -0.364 0.000 0.816 88 L CB 1.429 43.302 42.059 -0.309 0.000 1.236 88 L HN 0.418 nan 8.230 nan 0.000 0.419 89 L N 3.696 124.578 121.223 -0.568 0.000 2.350 89 L HA 0.615 4.952 4.340 -0.005 0.000 0.260 89 L C -0.564 176.046 176.870 -0.433 0.000 1.015 89 L CA -0.487 53.984 54.840 -0.614 0.000 0.821 89 L CB 1.974 43.395 42.059 -1.063 0.000 1.370 89 L HN 0.600 nan 8.230 nan 0.000 0.416 90 E N 1.642 121.734 120.200 -0.180 0.000 2.158 90 E HA 0.280 4.627 4.350 -0.005 0.000 0.271 90 E C -1.013 175.715 176.600 0.212 0.000 0.911 90 E CA -0.989 55.429 56.400 0.030 0.000 0.767 90 E CB 1.622 31.334 29.700 0.019 0.000 1.120 90 E HN 0.397 nan 8.360 nan 0.000 0.405 91 K N 3.004 123.636 120.400 0.386 0.000 2.447 91 K HA 0.166 4.483 4.320 -0.005 0.000 0.281 91 K C -0.028 176.699 176.600 0.211 0.000 1.031 91 K CA 0.254 56.760 56.287 0.365 0.000 1.019 91 K CB 0.658 33.295 32.500 0.228 0.000 0.918 91 K HN 0.567 nan 8.250 nan 0.000 0.476 92 G N 3.220 112.143 108.800 0.205 0.000 2.616 92 G HA2 0.130 4.087 3.960 -0.005 0.000 0.268 92 G HA3 0.130 4.087 3.960 -0.005 0.000 0.268 92 G C -0.685 174.275 174.900 0.099 0.000 1.213 92 G CA -0.666 44.532 45.100 0.163 0.000 0.926 92 G HN 0.624 nan 8.290 nan 0.000 0.523 93 Q N -0.471 119.374 119.800 0.075 0.000 2.394 93 Q HA 0.257 4.594 4.340 -0.005 0.000 0.248 93 Q C 0.833 176.847 176.000 0.023 0.000 0.992 93 Q CA -0.155 55.672 55.803 0.040 0.000 0.888 93 Q CB 1.277 30.033 28.738 0.030 0.000 1.257 93 Q HN 0.633 nan 8.270 nan 0.000 0.462 94 S N 0.000 115.702 115.700 0.004 0.000 2.498 94 S HA 0.000 4.467 4.470 -0.005 0.000 0.327 94 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 94 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 94 S HN 0.000 nan 8.310 nan 0.000 0.517