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 3e3q_1_J DATA FIRST_RESID 1 DATA SEQUENCE EAAVTQSPRN KVAVTGEKVT LScNQTNNHN NMYWYRQDTG HELRLIYYSY DATA SEQUENCE GAGSTEKGDI PDGXYKASRP SQENFSLTLE SATPSQTSVY FcASGGGGXX DATA SEQUENCE XXXXTLYFGA GTRLSVLS 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 0.000 176.614 176.600 0.024 0.000 1.382 1 E CA 0.000 56.427 56.400 0.045 0.000 0.976 1 E CB 0.000 29.655 29.700 -0.075 0.000 0.812 2 A N 1.856 124.672 122.820 -0.007 0.000 2.209 2 A HA 0.090 4.410 4.320 -0.000 0.000 0.212 2 A C 1.758 179.329 177.584 -0.022 0.000 1.158 2 A CA 1.656 53.692 52.037 -0.001 0.000 0.742 2 A CB -0.078 18.918 19.000 -0.007 0.000 0.790 2 A HN 0.506 nan 8.150 nan 0.000 0.472 3 A N -0.585 122.198 122.820 -0.061 0.000 2.066 3 A HA 0.282 4.602 4.320 -0.000 0.000 0.218 3 A C 0.831 178.383 177.584 -0.053 0.000 1.157 3 A CA 0.734 52.720 52.037 -0.085 0.000 0.670 3 A CB -0.230 18.668 19.000 -0.171 0.000 0.804 3 A HN 0.292 nan 8.150 nan 0.000 0.453 4 V N 2.052 121.955 119.914 -0.019 0.000 2.348 4 V HA 0.415 4.535 4.120 -0.000 0.000 0.270 4 V C 0.100 176.215 176.094 0.035 0.000 1.037 4 V CA 0.176 62.482 62.300 0.009 0.000 0.872 4 V CB 0.640 32.486 31.823 0.038 0.000 1.002 4 V HN 0.471 nan 8.190 nan 0.000 0.464 5 T N 2.417 116.990 114.554 0.032 0.000 2.841 5 T HA 0.661 5.011 4.350 -0.000 0.000 0.285 5 T C -0.680 174.058 174.700 0.064 0.000 0.991 5 T CA -0.848 61.282 62.100 0.050 0.000 0.966 5 T CB 1.572 70.464 68.868 0.039 0.000 0.962 5 T HN 0.580 nan 8.240 nan 0.000 0.438 6 Q N 1.610 121.463 119.800 0.088 0.000 2.226 6 Q HA 0.717 5.057 4.340 -0.000 0.000 0.256 6 Q C -0.647 175.423 176.000 0.117 0.000 0.962 6 Q CA -1.104 54.778 55.803 0.132 0.000 0.887 6 Q CB 2.028 30.870 28.738 0.174 0.000 1.282 6 Q HN 0.734 nan 8.270 nan 0.000 0.449 7 S N 1.484 117.264 115.700 0.132 0.000 2.619 7 S HA 0.571 5.041 4.470 -0.000 0.000 0.280 7 S C -2.642 171.994 174.600 0.060 0.000 1.150 7 S CA -1.251 56.997 58.200 0.081 0.000 0.978 7 S CB 1.319 64.557 63.200 0.063 0.000 1.041 7 S HN 0.429 nan 8.310 nan 0.000 0.485 8 P HA 0.490 nan 4.420 nan 0.000 0.301 8 P C 0.159 177.482 177.300 0.038 0.000 1.309 8 P CA -0.515 62.603 63.100 0.030 0.000 0.782 8 P CB 1.044 32.750 31.700 0.010 0.000 1.282 9 R N -0.126 120.394 120.500 0.033 0.000 2.140 9 R HA 0.171 4.511 4.340 -0.000 0.000 0.213 9 R C 0.155 176.469 176.300 0.023 0.000 1.059 9 R CA 1.167 57.288 56.100 0.034 0.000 1.000 9 R CB -0.199 30.123 30.300 0.037 0.000 0.910 9 R HN 0.386 nan 8.270 nan 0.000 0.455 10 N N 0.496 119.207 118.700 0.018 0.000 2.352 10 N HA 0.224 4.964 4.740 -0.000 0.000 0.291 10 N C -1.835 173.678 175.510 0.005 0.000 1.040 10 N CA -0.582 52.477 53.050 0.014 0.000 0.864 10 N CB 2.140 40.637 38.487 0.016 0.000 1.440 10 N HN -0.069 nan 8.380 nan 0.000 0.483 11 K N 1.156 121.556 120.400 -0.000 0.000 2.513 11 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 11 K C -1.737 174.858 176.600 -0.009 0.000 0.939 11 K CA -0.511 55.768 56.287 -0.014 0.000 0.793 11 K CB 1.593 34.069 32.500 -0.040 0.000 1.241 11 K HN 0.160 nan 8.250 nan 0.000 0.431 12 V N 2.921 122.829 119.914 -0.010 0.000 2.495 12 V HA 0.887 5.007 4.120 -0.000 0.000 0.298 12 V C -0.530 175.553 176.094 -0.017 0.000 1.031 12 V CA -0.604 61.693 62.300 -0.006 0.000 0.871 12 V CB 1.379 33.202 31.823 -0.001 0.000 0.988 12 V HN 0.934 nan 8.190 nan 0.000 0.432 13 A N 3.860 126.670 122.820 -0.018 0.000 2.423 13 A HA 0.937 5.257 4.320 -0.000 0.000 0.304 13 A C -0.536 177.036 177.584 -0.021 0.000 1.104 13 A CA -0.614 51.407 52.037 -0.028 0.000 0.757 13 A CB 2.010 20.984 19.000 -0.043 0.000 1.313 13 A HN 1.265 nan 8.150 nan 0.000 0.423 14 V N -0.835 119.065 119.914 -0.025 0.000 2.743 14 V HA 0.654 4.774 4.120 -0.000 0.000 0.301 14 V C 0.329 176.408 176.094 -0.026 0.000 1.057 14 V CA -0.498 61.789 62.300 -0.021 0.000 1.006 14 V CB 0.852 32.663 31.823 -0.020 0.000 1.024 14 V HN 0.836 nan 8.190 nan 0.000 0.473 15 T N 3.504 118.045 114.554 -0.021 0.000 2.908 15 T HA 0.443 4.793 4.350 -0.000 0.000 0.301 15 T C 1.333 176.014 174.700 -0.031 0.000 1.019 15 T CA 1.202 63.287 62.100 -0.025 0.000 1.152 15 T CB 0.289 69.145 68.868 -0.020 0.000 0.966 15 T HN 1.978 nan 8.240 nan 0.000 0.540 16 G N 2.777 111.553 108.800 -0.040 0.000 2.258 16 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.233 16 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.233 16 G C 0.072 174.943 174.900 -0.049 0.000 1.006 16 G CA 0.113 45.188 45.100 -0.043 0.000 0.620 16 G HN 0.824 nan 8.290 nan 0.000 0.511 17 E N 1.221 121.392 120.200 -0.049 0.000 2.442 17 E HA 0.269 4.619 4.350 -0.000 0.000 0.262 17 E C 0.386 176.945 176.600 -0.069 0.000 1.004 17 E CA -0.044 56.324 56.400 -0.054 0.000 0.928 17 E CB 0.271 29.941 29.700 -0.051 0.000 0.937 17 E HN 0.338 nan 8.360 nan 0.000 0.446 18 K N 4.004 124.364 120.400 -0.068 0.000 2.284 18 K HA 0.210 4.530 4.320 -0.000 0.000 0.287 18 K C -1.370 175.174 176.600 -0.093 0.000 1.081 18 K CA -0.522 55.716 56.287 -0.082 0.000 0.910 18 K CB 0.724 33.182 32.500 -0.070 0.000 1.088 18 K HN 0.252 nan 8.250 nan 0.000 0.478 19 V N 3.554 123.396 119.914 -0.120 0.000 2.513 19 V HA 0.314 4.434 4.120 -0.000 0.000 0.299 19 V C -0.295 175.691 176.094 -0.181 0.000 1.035 19 V CA -0.685 61.529 62.300 -0.143 0.000 0.889 19 V CB 1.903 33.627 31.823 -0.164 0.000 0.988 19 V HN 0.775 nan 8.190 nan 0.000 0.440 20 T N 6.116 120.566 114.554 -0.174 0.000 2.892 20 T HA 0.507 4.857 4.350 -0.000 0.000 0.311 20 T C -0.373 174.201 174.700 -0.210 0.000 1.033 20 T CA -0.303 61.677 62.100 -0.201 0.000 0.991 20 T CB 0.449 69.235 68.868 -0.137 0.000 0.981 20 T HN 0.362 nan 8.240 nan 0.000 0.457 21 L N 2.610 123.627 121.223 -0.343 0.000 2.331 21 L HA 0.499 4.839 4.340 -0.000 0.000 0.278 21 L C 0.579 177.404 176.870 -0.075 0.000 1.106 21 L CA -0.420 54.242 54.840 -0.295 0.000 0.824 21 L CB 0.834 42.498 42.059 -0.658 0.000 1.142 21 L HN 0.507 nan 8.230 nan 0.000 0.443 22 S N 1.477 117.256 115.700 0.132 0.000 2.501 22 S HA 0.496 4.966 4.470 -0.000 0.000 0.301 22 S C -0.803 174.005 174.600 0.346 0.000 1.096 22 S CA -0.557 57.779 58.200 0.225 0.000 1.063 22 S CB 1.910 65.176 63.200 0.110 0.000 1.042 22 S HN 0.694 nan 8.310 nan 0.000 0.494 23 c N 3.034 121.826 118.600 0.320 0.000 2.626 23 c HA 0.769 5.339 4.570 -0.000 0.000 0.310 23 c C -0.657 173.502 174.090 0.115 0.000 1.191 23 c CA -0.657 55.770 56.329 0.163 0.000 1.517 23 c CB 0.693 43.186 42.510 -0.028 0.000 2.102 23 c HN 1.029 nan 8.230 nan 0.000 0.479 24 N N 2.670 121.409 118.700 0.065 0.000 2.295 24 N HA 0.666 5.406 4.740 -0.000 0.000 0.293 24 N C -1.404 174.115 175.510 0.015 0.000 1.040 24 N CA -0.230 52.849 53.050 0.048 0.000 0.840 24 N CB 1.458 39.970 38.487 0.043 0.000 1.468 24 N HN 0.762 nan 8.380 nan 0.000 0.478 25 Q N 0.563 120.363 119.800 0.001 0.000 2.304 25 Q HA 0.403 4.743 4.340 -0.000 0.000 0.270 25 Q C -0.962 174.998 176.000 -0.067 0.000 1.035 25 Q CA -0.817 54.960 55.803 -0.042 0.000 0.781 25 Q CB 1.294 30.003 28.738 -0.049 0.000 1.261 25 Q HN 0.474 nan 8.270 nan 0.000 0.444 26 T N -1.144 113.353 114.554 -0.095 0.000 3.258 26 T HA 0.281 4.631 4.350 -0.000 0.000 0.263 26 T C -0.017 174.583 174.700 -0.165 0.000 0.983 26 T CA -0.484 61.558 62.100 -0.097 0.000 0.907 26 T CB -0.346 68.480 68.868 -0.069 0.000 1.096 26 T HN 0.545 nan 8.240 nan 0.000 0.556 27 N N 2.325 120.858 118.700 -0.278 0.000 2.353 27 N HA 0.050 4.790 4.740 -0.000 0.000 0.185 27 N C 0.666 175.974 175.510 -0.338 0.000 1.098 27 N CA 0.094 52.846 53.050 -0.496 0.000 0.872 27 N CB -0.158 37.654 38.487 -1.125 0.000 0.970 27 N HN 0.574 nan 8.380 nan 0.000 0.467 28 N N 0.728 119.340 118.700 -0.148 0.000 2.747 28 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 28 N C -1.088 174.500 175.510 0.130 0.000 1.107 28 N CA 0.609 53.655 53.050 -0.007 0.000 0.707 28 N CB -1.984 36.507 38.487 0.007 0.000 1.054 28 N HN 0.512 nan 8.380 nan 0.000 0.555 29 H N -0.674 118.399 119.070 0.005 0.000 2.481 29 H HA 0.251 4.807 4.556 -0.000 0.000 0.339 29 H C 0.992 176.322 175.328 0.003 0.000 1.131 29 H CA -0.423 55.638 56.048 0.022 0.000 1.301 29 H CB 0.885 30.678 29.762 0.051 0.000 1.476 29 H HN 0.327 nan 8.280 nan 0.000 0.529 30 N N 1.049 119.818 118.700 0.115 0.000 2.336 30 N HA -0.060 4.680 4.740 -0.000 0.000 0.177 30 N C -0.335 175.162 175.510 -0.023 0.000 1.018 30 N CA 0.106 53.180 53.050 0.041 0.000 0.878 30 N CB 0.336 38.849 38.487 0.043 0.000 0.997 30 N HN 0.492 nan 8.380 nan 0.000 0.433 31 N N 1.482 120.169 118.700 -0.022 0.000 2.472 31 N HA 0.255 4.995 4.740 -0.000 0.000 0.277 31 N C -0.790 174.577 175.510 -0.237 0.000 1.081 31 N CA 0.484 53.421 53.050 -0.187 0.000 0.973 31 N CB 1.667 40.091 38.487 -0.105 0.000 1.105 31 N HN 0.091 nan 8.380 nan 0.000 0.470 32 M N 2.009 121.269 119.600 -0.568 0.000 2.518 32 M HA 0.421 4.901 4.480 -0.000 0.000 0.300 32 M C -1.472 174.517 176.300 -0.518 0.000 1.175 32 M CA -0.723 54.349 55.300 -0.380 0.000 0.890 32 M CB 1.909 34.306 32.600 -0.340 0.000 1.710 32 M HN 0.390 nan 8.290 nan 0.000 0.453 33 Y N -0.699 119.654 120.300 0.088 0.000 2.605 33 Y HA 0.579 5.129 4.550 -0.000 0.000 0.343 33 Y C -1.424 174.602 175.900 0.209 0.000 1.036 33 Y CA -1.333 56.926 58.100 0.266 0.000 1.065 33 Y CB 1.365 39.947 38.460 0.203 0.000 1.288 33 Y HN 0.657 nan 8.280 nan 0.000 0.481 34 W N 1.486 123.071 121.300 0.476 0.000 2.631 34 W HA 0.573 5.233 4.660 0.000 0.000 0.321 34 W C -1.592 175.053 176.519 0.209 0.000 1.004 34 W CA -0.425 57.109 57.345 0.315 0.000 1.291 34 W CB 1.091 30.609 29.460 0.097 0.000 1.300 34 W HN 0.376 nan 8.180 nan 0.000 0.422 35 Y N 2.132 122.754 120.300 0.538 0.000 2.568 35 Y HA 0.672 5.222 4.550 -0.000 0.000 0.327 35 Y C 0.357 176.446 175.900 0.315 0.000 1.163 35 Y CA -1.291 57.038 58.100 0.383 0.000 1.219 35 Y CB 1.733 40.426 38.460 0.388 0.000 1.308 35 Y HN 0.312 nan 8.280 nan 0.000 0.503 36 R N 1.061 121.741 120.500 0.300 0.000 2.621 36 R HA 0.578 4.918 4.340 -0.000 0.000 0.284 36 R C -1.795 174.578 176.300 0.121 0.000 0.998 36 R CA -1.043 55.056 56.100 -0.003 0.000 0.895 36 R CB 2.083 32.139 30.300 -0.405 0.000 1.195 36 R HN 0.701 nan 8.270 nan 0.000 0.450 37 Q N 2.209 122.095 119.800 0.144 0.000 2.304 37 Q HA 0.257 4.597 4.340 -0.000 0.000 0.270 37 Q C -1.352 174.711 176.000 0.105 0.000 1.035 37 Q CA -0.643 55.260 55.803 0.167 0.000 0.781 37 Q CB 1.834 30.736 28.738 0.274 0.000 1.261 37 Q HN 0.864 nan 8.270 nan 0.000 0.444 38 D N 2.434 122.885 120.400 0.084 0.000 2.837 38 D HA 0.125 4.765 4.640 -0.000 0.000 0.340 38 D C 0.020 176.375 176.300 0.091 0.000 1.451 38 D CA -0.006 54.035 54.000 0.069 0.000 0.798 38 D CB 0.489 41.309 40.800 0.033 0.000 1.169 38 D HN 0.581 nan 8.370 nan 0.000 0.449 39 T N -5.237 109.399 114.554 0.137 0.000 3.993 39 T HA 0.372 4.722 4.350 -0.000 0.000 0.314 39 T C 1.416 176.250 174.700 0.223 0.000 0.879 39 T CA -0.002 62.221 62.100 0.205 0.000 0.892 39 T CB -0.158 68.863 68.868 0.256 0.000 1.155 39 T HN 0.485 nan 8.240 nan 0.000 0.677 40 G N 1.132 109.996 108.800 0.107 0.000 2.168 40 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.263 40 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.263 40 G C 0.170 174.999 174.900 -0.119 0.000 0.977 40 G CA 1.007 46.101 45.100 -0.009 0.000 0.659 40 G HN 0.795 nan 8.290 nan 0.000 0.533 41 H N -0.264 118.803 119.070 -0.005 0.000 3.397 41 H HA 0.579 5.135 4.556 -0.000 0.000 0.155 41 H C 0.888 176.197 175.328 -0.030 0.000 1.557 41 H CA 0.071 56.107 56.048 -0.019 0.000 1.675 41 H CB 0.058 29.816 29.762 -0.006 0.000 1.056 41 H HN 0.302 nan 8.280 nan 0.000 0.889 42 E N 0.853 121.153 120.200 0.167 0.000 2.452 42 E HA 0.023 4.373 4.350 -0.000 0.000 0.261 42 E C -1.072 175.572 176.600 0.073 0.000 0.987 42 E CA -0.249 56.194 56.400 0.071 0.000 0.926 42 E CB 0.290 30.034 29.700 0.073 0.000 0.934 42 E HN 0.178 nan 8.360 nan 0.000 0.452 43 L N 5.236 126.485 121.223 0.044 0.000 2.292 43 L HA 0.373 4.713 4.340 -0.000 0.000 0.284 43 L C 0.364 177.410 176.870 0.293 0.000 1.065 43 L CA 0.061 54.982 54.840 0.135 0.000 0.806 43 L CB 1.155 43.204 42.059 -0.016 0.000 1.175 43 L HN 0.426 nan 8.230 nan 0.000 0.431 44 R N 2.567 123.251 120.500 0.306 0.000 2.514 44 R HA 0.514 4.854 4.340 -0.000 0.000 0.301 44 R C -0.988 175.399 176.300 0.146 0.000 0.962 44 R CA -1.272 54.968 56.100 0.234 0.000 0.882 44 R CB 2.075 32.443 30.300 0.113 0.000 1.143 44 R HN 0.332 nan 8.270 nan 0.000 0.452 45 L N 3.425 124.596 121.223 -0.087 0.000 2.410 45 L HA 0.130 4.470 4.340 -0.000 0.000 0.273 45 L C 0.592 177.377 176.870 -0.142 0.000 1.152 45 L CA 0.781 55.366 54.840 -0.424 0.000 0.855 45 L CB 0.448 42.252 42.059 -0.426 0.000 1.129 45 L HN 0.711 nan 8.230 nan 0.000 0.463 46 I N 3.723 124.243 120.570 -0.083 0.000 3.136 46 I HA 0.133 4.303 4.170 -0.000 0.000 0.262 46 I C -0.546 175.565 176.117 -0.009 0.000 1.132 46 I CA -0.080 61.191 61.300 -0.049 0.000 1.450 46 I CB 0.294 38.205 38.000 -0.148 0.000 1.315 46 I HN 0.434 nan 8.210 nan 0.000 0.460 47 Y N -0.453 119.923 120.300 0.127 0.000 2.552 47 Y HA 0.418 4.968 4.550 -0.000 0.000 0.337 47 Y C -0.908 175.264 175.900 0.453 0.000 1.094 47 Y CA -1.227 57.005 58.100 0.219 0.000 1.028 47 Y CB 1.883 40.436 38.460 0.155 0.000 1.321 47 Y HN 0.050 nan 8.280 nan 0.000 0.456 48 Y N -0.896 119.617 120.300 0.355 0.000 2.705 48 Y HA 0.868 5.418 4.550 -0.000 0.000 0.332 48 Y C -1.054 174.676 175.900 -0.283 0.000 1.157 48 Y CA -1.652 56.449 58.100 0.003 0.000 1.091 48 Y CB 1.792 40.046 38.460 -0.343 0.000 1.301 48 Y HN 0.406 nan 8.280 nan 0.000 0.488 49 S N -0.497 114.820 115.700 -0.638 0.000 2.566 49 S HA 0.361 4.831 4.470 -0.000 0.000 0.273 49 S C -1.190 173.112 174.600 -0.496 0.000 1.157 49 S CA -0.620 57.174 58.200 -0.677 0.000 0.938 49 S CB 0.343 62.952 63.200 -0.986 0.000 1.087 49 S HN 0.640 nan 8.310 nan 0.000 0.474 50 Y N 3.288 123.486 120.300 -0.171 0.000 2.561 50 Y HA 0.391 4.941 4.550 0.000 0.000 0.291 50 Y C 1.692 177.526 175.900 -0.112 0.000 1.141 50 Y CA 0.947 58.989 58.100 -0.098 0.000 1.303 50 Y CB 0.060 38.499 38.460 -0.034 0.000 1.015 50 Y HN 0.961 nan 8.280 nan 0.000 0.547 51 G N -1.487 107.296 108.800 -0.028 0.000 2.341 51 G HA2 0.404 4.364 3.960 -0.000 0.000 0.293 51 G HA3 0.404 4.364 3.960 -0.000 0.000 0.293 51 G C -1.397 173.474 174.900 -0.047 0.000 1.298 51 G CA -0.753 44.327 45.100 -0.033 0.000 0.868 51 G HN 0.194 nan 8.290 nan 0.000 0.540 52 A N -0.738 122.070 122.820 -0.020 0.000 2.567 52 A HA 0.565 4.885 4.320 -0.000 0.000 0.240 52 A C 1.822 179.409 177.584 0.005 0.000 1.053 52 A CA 2.253 54.288 52.037 -0.004 0.000 0.755 52 A CB -0.381 18.625 19.000 0.008 0.000 0.978 52 A HN 2.901 nan 8.150 nan 0.000 0.507 53 G N 1.070 109.878 108.800 0.014 0.000 2.225 53 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.254 53 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.254 53 G C 0.640 175.553 174.900 0.022 0.000 0.988 53 G CA 0.691 45.804 45.100 0.021 0.000 0.625 53 G HN 1.812 nan 8.290 nan 0.000 0.527 54 S N 0.061 115.764 115.700 0.007 0.000 2.525 54 S HA 0.700 5.170 4.470 -0.000 0.000 0.278 54 S C -0.226 174.357 174.600 -0.029 0.000 1.234 54 S CA 0.766 58.970 58.200 0.006 0.000 1.058 54 S CB 1.570 64.792 63.200 0.036 0.000 0.983 54 S HN 0.606 nan 8.310 nan 0.000 0.495 55 T N 4.753 119.303 114.554 -0.006 0.000 3.186 55 T HA 0.347 4.697 4.350 -0.000 0.000 0.320 55 T C -1.771 172.942 174.700 0.021 0.000 0.955 55 T CA -0.650 61.487 62.100 0.062 0.000 1.030 55 T CB 0.791 69.720 68.868 0.102 0.000 1.013 55 T HN 0.635 nan 8.240 nan 0.000 0.454 56 E N 2.836 122.927 120.200 -0.181 0.000 2.210 56 E HA 0.358 4.708 4.350 -0.000 0.000 0.266 56 E C -0.504 175.791 176.600 -0.509 0.000 0.883 56 E CA -0.852 55.263 56.400 -0.476 0.000 0.761 56 E CB 2.126 31.081 29.700 -1.241 0.000 1.156 56 E HN 0.476 nan 8.360 nan 0.000 0.412 57 K N 1.085 121.198 120.400 -0.478 0.000 2.401 57 K HA 0.265 4.585 4.320 -0.000 0.000 0.278 57 K C 0.848 177.239 176.600 -0.349 0.000 1.018 57 K CA -0.006 55.807 56.287 -0.790 0.000 0.981 57 K CB 0.793 33.020 32.500 -0.454 0.000 0.933 57 K HN 0.606 nan 8.250 nan 0.000 0.477 58 G N 1.482 110.085 108.800 -0.329 0.000 2.928 58 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.163 58 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.163 58 G C 0.105 174.978 174.900 -0.045 0.000 1.573 58 G CA -0.111 44.962 45.100 -0.044 0.000 1.084 58 G HN 0.591 nan 8.290 nan 0.000 0.569 59 D N -0.257 120.127 120.400 -0.025 0.000 2.301 59 D HA 0.035 4.675 4.640 -0.000 0.000 0.206 59 D C 1.239 177.543 176.300 0.006 0.000 0.979 59 D CA 0.570 54.569 54.000 -0.002 0.000 0.874 59 D CB 0.375 41.182 40.800 0.012 0.000 0.968 59 D HN 0.403 nan 8.370 nan 0.000 0.510 60 I N -2.002 118.573 120.570 0.008 0.000 2.926 60 I HA 0.323 4.493 4.170 -0.000 0.000 0.295 60 I C -2.390 173.793 176.117 0.109 0.000 1.463 60 I CA -1.580 59.757 61.300 0.063 0.000 0.892 60 I CB 1.963 40.015 38.000 0.087 0.000 1.874 60 I HN -0.333 nan 8.210 nan 0.000 0.620 61 P HA 0.105 nan 4.420 nan 0.000 0.245 61 P C -0.291 177.185 177.300 0.294 0.000 1.206 61 P CA 0.210 63.369 63.100 0.099 0.000 0.781 61 P CB 0.046 31.604 31.700 -0.237 0.000 0.994 62 D N 1.021 121.542 120.400 0.201 0.000 2.401 62 D HA 0.396 5.036 4.640 -0.000 0.000 0.254 62 D C 1.256 177.581 176.300 0.041 0.000 1.192 62 D CA 1.109 55.182 54.000 0.121 0.000 0.885 62 D CB -0.088 40.752 40.800 0.067 0.000 1.147 62 D HN 0.224 nan 8.370 nan 0.000 0.478 66 K N 1.666 122.046 120.400 -0.033 0.000 2.477 66 K HA 0.984 5.304 4.320 -0.000 0.000 0.255 66 K C -1.671 174.586 176.600 -0.572 0.000 0.952 66 K CA -0.574 55.542 56.287 -0.286 0.000 0.826 66 K CB 2.421 34.829 32.500 -0.154 0.000 1.331 66 K HN 0.863 nan 8.250 nan 0.000 0.437 67 A N 0.704 123.085 122.820 -0.730 0.000 2.532 67 A HA 0.709 5.029 4.320 -0.000 0.000 0.290 67 A C -1.456 175.988 177.584 -0.233 0.000 1.143 67 A CA -0.626 51.059 52.037 -0.587 0.000 0.728 67 A CB 1.915 20.459 19.000 -0.760 0.000 1.317 67 A HN 0.533 nan 8.150 nan 0.000 0.414 68 S N -0.641 115.014 115.700 -0.075 0.000 2.649 68 S HA 0.562 5.032 4.470 -0.000 0.000 0.274 68 S C -1.174 173.583 174.600 0.262 0.000 1.176 68 S CA -0.497 57.744 58.200 0.068 0.000 0.988 68 S CB 1.163 64.361 63.200 -0.004 0.000 1.071 68 S HN 0.850 nan 8.310 nan 0.000 0.478 69 R N 5.666 126.311 120.500 0.241 0.000 3.050 69 R HA 0.449 4.789 4.340 -0.000 0.000 0.275 69 R C -1.661 174.703 176.300 0.106 0.000 1.373 69 R CA -2.152 54.079 56.100 0.218 0.000 1.612 69 R CB 0.440 30.783 30.300 0.072 0.000 1.218 69 R HN 0.468 nan 8.270 nan 0.000 0.621 70 P HA -0.144 nan 4.420 nan 0.000 0.216 70 P C -0.198 177.130 177.300 0.047 0.000 1.150 70 P CA 1.105 64.241 63.100 0.060 0.000 0.837 70 P CB 0.397 32.131 31.700 0.056 0.000 0.786 71 S N -2.534 113.198 115.700 0.054 0.000 2.903 71 S HA 0.313 4.783 4.470 -0.000 0.000 0.314 71 S C 1.127 175.744 174.600 0.029 0.000 1.177 71 S CA -0.412 57.810 58.200 0.036 0.000 0.859 71 S CB 1.509 64.729 63.200 0.034 0.000 1.265 71 S HN -0.040 nan 8.310 nan 0.000 0.584 72 Q N 1.230 121.042 119.800 0.020 0.000 1.990 72 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 72 Q C 1.621 177.631 176.000 0.016 0.000 0.980 72 Q CA 2.374 58.185 55.803 0.013 0.000 0.832 72 Q CB -0.373 28.373 28.738 0.013 0.000 0.897 72 Q HN 0.796 nan 8.270 nan 0.000 0.427 73 E N -0.367 119.847 120.200 0.023 0.000 2.489 73 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 73 E C -0.499 176.136 176.600 0.060 0.000 1.057 73 E CA 0.057 56.473 56.400 0.026 0.000 0.866 73 E CB 0.023 29.729 29.700 0.011 0.000 0.916 73 E HN 0.288 nan 8.360 nan 0.000 0.500 74 N N 0.904 119.656 118.700 0.087 0.000 2.354 74 N HA 0.287 5.027 4.740 -0.000 0.000 0.287 74 N C -1.813 173.852 175.510 0.259 0.000 1.016 74 N CA -0.491 52.645 53.050 0.144 0.000 0.871 74 N CB 1.277 39.829 38.487 0.109 0.000 1.299 74 N HN -0.019 nan 8.380 nan 0.000 0.482 75 F N 2.094 122.103 119.950 0.097 0.000 2.612 75 F HA 0.341 4.868 4.527 0.000 0.000 0.332 75 F C -0.464 175.570 175.800 0.389 0.000 1.167 75 F CA -1.192 56.909 58.000 0.168 0.000 0.970 75 F CB 0.873 39.931 39.000 0.096 0.000 1.234 75 F HN 0.313 nan 8.300 nan 0.000 0.453 76 S N 6.229 122.001 115.700 0.120 0.000 2.472 76 S HA 0.788 5.258 4.470 -0.000 0.000 0.303 76 S C -1.313 173.051 174.600 -0.394 0.000 1.099 76 S CA -0.752 57.445 58.200 -0.005 0.000 1.077 76 S CB 2.046 65.232 63.200 -0.023 0.000 1.031 76 S HN 0.692 nan 8.310 nan 0.000 0.487 77 L N 2.541 123.319 121.223 -0.742 0.000 2.309 77 L HA 0.716 5.056 4.340 -0.000 0.000 0.282 77 L C -0.461 176.076 176.870 -0.554 0.000 1.036 77 L CA 0.342 54.628 54.840 -0.924 0.000 0.806 77 L CB 1.830 42.898 42.059 -1.652 0.000 1.220 77 L HN 0.913 nan 8.230 nan 0.000 0.429 78 T N 5.542 119.886 114.554 -0.349 0.000 2.848 78 T HA 0.556 4.906 4.350 -0.000 0.000 0.285 78 T C -0.936 173.687 174.700 -0.129 0.000 0.995 78 T CA -0.296 61.666 62.100 -0.229 0.000 0.970 78 T CB 1.128 69.885 68.868 -0.186 0.000 0.976 78 T HN 0.277 nan 8.240 nan 0.000 0.441 79 L N 3.593 124.726 121.223 -0.150 0.000 2.259 79 L HA 0.415 4.755 4.340 -0.000 0.000 0.288 79 L C 1.533 178.310 176.870 -0.155 0.000 1.051 79 L CA -0.193 54.540 54.840 -0.178 0.000 0.824 79 L CB 1.108 43.053 42.059 -0.191 0.000 1.206 79 L HN 0.612 nan 8.230 nan 0.000 0.429 80 E N 1.308 121.423 120.200 -0.142 0.000 2.118 80 E HA -0.123 4.227 4.350 -0.000 0.000 0.195 80 E C 0.382 176.923 176.600 -0.098 0.000 0.992 80 E CA 1.038 57.373 56.400 -0.107 0.000 0.804 80 E CB 0.285 29.933 29.700 -0.088 0.000 0.741 80 E HN 0.389 nan 8.360 nan 0.000 0.458 81 S N -0.627 115.006 115.700 -0.112 0.000 2.571 81 S HA 0.628 5.098 4.470 -0.000 0.000 0.238 81 S C -0.878 173.660 174.600 -0.102 0.000 1.153 81 S CA -0.248 57.897 58.200 -0.091 0.000 1.141 81 S CB 0.184 63.340 63.200 -0.073 0.000 1.133 81 S HN 0.395 nan 8.310 nan 0.000 0.464 82 A N 3.184 125.947 122.820 -0.095 0.000 2.603 82 A HA 0.456 4.776 4.320 -0.000 0.000 0.235 82 A C 0.656 178.201 177.584 -0.066 0.000 1.035 82 A CA 0.856 52.842 52.037 -0.085 0.000 0.755 82 A CB -0.069 18.892 19.000 -0.066 0.000 0.954 82 A HN 0.959 nan 8.150 nan 0.000 0.511 83 T N 2.471 116.990 114.554 -0.059 0.000 2.993 83 T HA 0.574 4.924 4.350 -0.000 0.000 0.312 83 T C -2.333 172.360 174.700 -0.011 0.000 1.115 83 T CA -1.328 60.749 62.100 -0.038 0.000 1.027 83 T CB 1.725 70.563 68.868 -0.050 0.000 1.116 83 T HN 0.239 nan 8.240 nan 0.000 0.464 84 P HA -0.155 nan 4.420 nan 0.000 0.218 84 P C 1.549 178.868 177.300 0.031 0.000 1.146 84 P CA 1.529 64.639 63.100 0.017 0.000 0.820 84 P CB 0.040 31.747 31.700 0.012 0.000 0.778 85 S N -1.308 114.406 115.700 0.023 0.000 2.469 85 S HA -0.174 4.296 4.470 -0.000 0.000 0.238 85 S C 1.666 176.311 174.600 0.074 0.000 0.998 85 S CA 0.859 59.081 58.200 0.037 0.000 0.957 85 S CB -0.954 62.260 63.200 0.022 0.000 0.764 85 S HN 0.321 nan 8.310 nan 0.000 0.514 86 Q N 1.445 121.295 119.800 0.084 0.000 2.360 86 Q HA 0.116 4.456 4.340 -0.000 0.000 0.202 86 Q C 0.583 176.734 176.000 0.251 0.000 0.915 86 Q CA 0.378 56.297 55.803 0.194 0.000 0.943 86 Q CB 0.225 29.042 28.738 0.132 0.000 1.064 86 Q HN 0.648 nan 8.270 nan 0.000 0.511 87 T N -0.688 113.956 114.554 0.149 0.000 2.834 87 T HA 0.316 4.666 4.350 -0.000 0.000 0.298 87 T C -0.147 174.631 174.700 0.131 0.000 0.966 87 T CA 0.223 62.413 62.100 0.150 0.000 1.141 87 T CB 0.998 69.918 68.868 0.085 0.000 0.905 87 T HN 0.153 nan 8.240 nan 0.000 0.535 88 S N 2.878 118.673 115.700 0.159 0.000 2.673 88 S HA 0.409 4.879 4.470 -0.000 0.000 0.263 88 S C -1.672 172.944 174.600 0.027 0.000 1.090 88 S CA -0.743 57.470 58.200 0.022 0.000 0.831 88 S CB 0.632 63.747 63.200 -0.141 0.000 1.108 88 S HN 0.800 nan 8.310 nan 0.000 0.477 89 V N 3.044 122.924 119.914 -0.057 0.000 2.370 89 V HA 0.481 4.601 4.120 -0.000 0.000 0.279 89 V C -1.213 174.749 176.094 -0.221 0.000 1.029 89 V CA -0.319 61.931 62.300 -0.082 0.000 0.870 89 V CB 0.323 32.097 31.823 -0.081 0.000 0.984 89 V HN 0.713 nan 8.190 nan 0.000 0.451 90 Y N 4.779 124.976 120.300 -0.172 0.000 2.326 90 Y HA 0.619 5.169 4.550 -0.000 0.000 0.337 90 Y C -0.181 175.698 175.900 -0.035 0.000 1.023 90 Y CA -0.682 57.442 58.100 0.040 0.000 1.143 90 Y CB 1.041 39.570 38.460 0.114 0.000 1.183 90 Y HN 0.495 nan 8.280 nan 0.000 0.485 91 F N 2.044 122.338 119.950 0.573 0.000 2.495 91 F HA 0.527 5.054 4.527 0.000 0.000 0.327 91 F C -0.154 175.821 175.800 0.292 0.000 1.103 91 F CA -0.933 57.326 58.000 0.431 0.000 0.949 91 F CB 1.340 40.577 39.000 0.396 0.000 1.142 91 F HN 0.444 nan 8.300 nan 0.000 0.457 92 c N 3.177 121.825 118.600 0.080 0.000 2.411 92 c HA 0.964 5.534 4.570 -0.000 0.000 0.330 92 c C -0.395 173.600 174.090 -0.157 0.000 1.224 92 c CA -0.146 55.916 56.329 -0.444 0.000 1.770 92 c CB -0.231 41.702 42.510 -0.961 0.000 2.297 92 c HN 0.981 nan 8.230 nan 0.000 0.507 93 A N 3.784 126.501 122.820 -0.171 0.000 2.556 93 A HA 0.924 5.244 4.320 -0.000 0.000 0.294 93 A C -0.476 177.154 177.584 0.076 0.000 1.091 93 A CA -0.075 51.788 52.037 -0.289 0.000 0.704 93 A CB 1.659 20.027 19.000 -1.053 0.000 1.300 93 A HN 1.750 nan 8.150 nan 0.000 0.406 94 S N -0.281 115.492 115.700 0.122 0.000 2.632 94 S HA 0.957 5.427 4.470 -0.000 0.000 0.289 94 S C -0.262 174.619 174.600 0.470 0.000 1.115 94 S CA -0.198 58.193 58.200 0.320 0.000 0.889 94 S CB 1.862 65.216 63.200 0.256 0.000 1.116 94 S HN 2.382 nan 8.310 nan 0.000 0.486 95 G N -0.973 108.064 108.800 0.395 0.000 2.691 95 G HA2 0.532 4.492 3.960 -0.000 0.000 0.298 95 G HA3 0.532 4.492 3.960 -0.000 0.000 0.298 95 G C -0.208 174.477 174.900 -0.359 0.000 1.471 95 G CA -0.277 44.806 45.100 -0.029 0.000 0.912 95 G HN 1.282 nan 8.290 nan 0.000 0.553 96 G N -0.472 107.917 108.800 -0.686 0.000 3.959 96 G HA2 0.652 4.612 3.960 -0.000 0.000 0.298 96 G HA3 0.652 4.612 3.960 -0.000 0.000 0.298 96 G C 0.762 175.583 174.900 -0.132 0.000 1.211 96 G CA 0.328 45.220 45.100 -0.347 0.000 1.001 96 G HN 2.048 nan 8.290 nan 0.000 0.561 97 G N -0.973 107.780 108.800 -0.079 0.000 3.209 97 G HA2 0.536 4.496 3.960 -0.000 0.000 0.686 97 G HA3 0.536 4.496 3.960 -0.000 0.000 0.686 97 G C 0.456 175.330 174.900 -0.044 0.000 1.065 97 G CA -0.035 45.049 45.100 -0.026 0.000 0.812 97 G HN 2.206 nan 8.290 nan 0.000 0.573 106 L N 2.702 123.639 121.223 -0.478 0.000 2.329 106 L HA 0.682 5.022 4.340 -0.000 0.000 0.279 106 L C -1.379 175.172 176.870 -0.532 0.000 1.014 106 L CA -0.466 54.094 54.840 -0.466 0.000 0.814 106 L CB 0.922 42.677 42.059 -0.506 0.000 1.257 106 L HN 0.656 nan 8.230 nan 0.000 0.424 107 Y N 3.678 123.907 120.300 -0.120 0.000 2.328 107 Y HA 0.528 5.078 4.550 -0.000 0.000 0.337 107 Y C -0.406 175.413 175.900 -0.134 0.000 0.966 107 Y CA -0.541 57.555 58.100 -0.006 0.000 1.136 107 Y CB 1.001 39.495 38.460 0.057 0.000 1.170 107 Y HN 0.316 nan 8.280 nan 0.000 0.470 108 F N 1.088 121.085 119.950 0.078 0.000 2.403 108 F HA 0.660 5.187 4.527 -0.000 0.000 0.326 108 F C 1.068 176.929 175.800 0.101 0.000 1.081 108 F CA -0.785 57.246 58.000 0.050 0.000 1.041 108 F CB 0.976 39.937 39.000 -0.064 0.000 1.234 108 F HN 0.560 nan 8.300 nan 0.000 0.503 109 G N -0.034 108.962 108.800 0.326 0.000 2.547 109 G HA2 0.445 4.405 3.960 -0.000 0.000 0.291 109 G HA3 0.445 4.405 3.960 -0.000 0.000 0.291 109 G C 0.622 175.726 174.900 0.341 0.000 1.211 109 G CA -0.240 45.008 45.100 0.248 0.000 0.950 109 G HN 0.867 nan 8.290 nan 0.000 0.504 110 A N -1.071 121.892 122.820 0.240 0.000 2.070 110 A HA 0.467 4.787 4.320 -0.000 0.000 0.220 110 A C 1.570 179.329 177.584 0.292 0.000 1.159 110 A CA 1.860 54.040 52.037 0.239 0.000 0.656 110 A CB -0.923 18.163 19.000 0.143 0.000 0.800 110 A HN 2.583 nan 8.150 nan 0.000 0.453 111 G N -3.346 105.563 108.800 0.183 0.000 2.570 111 G HA2 0.221 4.181 3.960 -0.000 0.000 0.686 111 G HA3 0.221 4.181 3.960 -0.000 0.000 0.686 111 G C -0.548 174.291 174.900 -0.102 0.000 1.257 111 G CA -0.382 44.578 45.100 -0.234 0.000 0.846 111 G HN 0.756 nan 8.290 nan 0.000 0.627 112 T N 0.709 115.181 114.554 -0.137 0.000 2.965 112 T HA 0.518 4.868 4.350 -0.000 0.000 0.306 112 T C 0.213 174.925 174.700 0.019 0.000 0.991 112 T CA -0.632 61.472 62.100 0.007 0.000 1.001 112 T CB 1.384 70.307 68.868 0.091 0.000 0.984 112 T HN 0.739 nan 8.240 nan 0.000 0.446 113 R N 3.377 123.885 120.500 0.015 0.000 2.216 113 R HA 0.549 4.889 4.340 -0.000 0.000 0.332 113 R C -1.064 175.276 176.300 0.066 0.000 1.056 113 R CA -0.608 55.519 56.100 0.045 0.000 0.901 113 R CB 0.216 30.534 30.300 0.030 0.000 1.039 113 R HN 0.428 nan 8.270 nan 0.000 0.456 114 L N 3.436 124.734 121.223 0.124 0.000 2.349 114 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 114 L C -1.312 175.620 176.870 0.102 0.000 0.996 114 L CA 0.074 54.967 54.840 0.088 0.000 0.825 114 L CB 2.229 44.319 42.059 0.053 0.000 1.243 114 L HN 0.552 nan 8.230 nan 0.000 0.412 115 S N 3.359 119.091 115.700 0.055 0.000 2.503 115 S HA 0.750 5.220 4.470 -0.000 0.000 0.301 115 S C -0.922 173.696 174.600 0.030 0.000 1.087 115 S CA -0.605 57.624 58.200 0.049 0.000 1.042 115 S CB 2.024 65.246 63.200 0.036 0.000 1.043 115 S HN 0.389 nan 8.310 nan 0.000 0.489 116 V N 3.834 123.766 119.914 0.030 0.000 2.334 116 V HA 0.386 4.506 4.120 -0.000 0.000 0.281 116 V C -0.403 175.697 176.094 0.009 0.000 1.016 116 V CA -0.732 61.576 62.300 0.013 0.000 0.832 116 V CB 1.017 32.848 31.823 0.013 0.000 0.999 116 V HN 0.738 nan 8.190 nan 0.000 0.439 117 L N 5.733 126.957 121.223 0.003 0.000 2.350 117 L HA 0.690 5.030 4.340 -0.000 0.000 0.275 117 L C 0.703 177.572 176.870 -0.002 0.000 1.099 117 L CA 0.702 55.544 54.840 0.002 0.000 0.808 117 L CB 1.681 43.740 42.059 0.000 0.000 1.149 117 L HN 0.765 nan 8.230 nan 0.000 0.442 118 S N 0.000 115.699 115.700 -0.001 0.000 2.498 118 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 118 S CA 0.000 58.197 58.200 -0.004 0.000 1.107 118 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517