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_S 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 0.000 176.610 176.600 0.017 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.645 29.700 -0.092 0.000 0.812 2 A N 1.832 124.645 122.820 -0.012 0.000 2.209 2 A HA 0.104 4.423 4.320 -0.000 0.000 0.212 2 A C 1.753 179.326 177.584 -0.019 0.000 1.158 2 A CA 1.616 53.652 52.037 -0.001 0.000 0.742 2 A CB -0.073 18.922 19.000 -0.008 0.000 0.790 2 A HN 0.505 nan 8.150 nan 0.000 0.472 3 A N -0.579 122.206 122.820 -0.057 0.000 2.066 3 A HA 0.287 4.606 4.320 -0.000 0.000 0.218 3 A C 0.827 178.383 177.584 -0.046 0.000 1.157 3 A CA 0.709 52.698 52.037 -0.079 0.000 0.670 3 A CB -0.235 18.668 19.000 -0.161 0.000 0.804 3 A HN 0.283 nan 8.150 nan 0.000 0.453 4 V N 1.964 121.871 119.914 -0.011 0.000 2.364 4 V HA 0.429 4.549 4.120 -0.000 0.000 0.272 4 V C 0.109 176.229 176.094 0.044 0.000 1.036 4 V CA 0.194 62.505 62.300 0.018 0.000 0.880 4 V CB 0.724 32.574 31.823 0.044 0.000 0.991 4 V HN 0.473 nan 8.190 nan 0.000 0.460 5 T N 2.418 116.998 114.554 0.043 0.000 2.841 5 T HA 0.660 5.010 4.350 -0.000 0.000 0.285 5 T C -0.719 174.032 174.700 0.084 0.000 0.991 5 T CA -0.858 61.280 62.100 0.063 0.000 0.966 5 T CB 1.593 70.491 68.868 0.049 0.000 0.962 5 T HN 0.580 nan 8.240 nan 0.000 0.438 6 Q N 1.586 121.454 119.800 0.114 0.000 2.257 6 Q HA 0.727 5.067 4.340 -0.000 0.000 0.262 6 Q C -0.665 175.419 176.000 0.140 0.000 0.997 6 Q CA -1.118 54.786 55.803 0.168 0.000 0.873 6 Q CB 2.064 30.938 28.738 0.226 0.000 1.312 6 Q HN 0.739 nan 8.270 nan 0.000 0.450 7 S N 1.446 117.235 115.700 0.149 0.000 2.619 7 S HA 0.590 5.060 4.470 -0.000 0.000 0.280 7 S C -2.667 171.969 174.600 0.061 0.000 1.150 7 S CA -1.264 56.990 58.200 0.089 0.000 0.978 7 S CB 1.404 64.645 63.200 0.068 0.000 1.041 7 S HN 0.427 nan 8.310 nan 0.000 0.485 8 P HA 0.486 nan 4.420 nan 0.000 0.287 8 P C 0.147 177.474 177.300 0.045 0.000 1.296 8 P CA -0.538 62.582 63.100 0.034 0.000 0.811 8 P CB 1.096 32.804 31.700 0.013 0.000 1.211 9 R N 0.160 120.685 120.500 0.042 0.000 2.127 9 R HA 0.150 4.490 4.340 -0.000 0.000 0.217 9 R C 0.207 176.526 176.300 0.033 0.000 1.074 9 R CA 1.256 57.383 56.100 0.046 0.000 0.991 9 R CB -0.229 30.100 30.300 0.047 0.000 0.895 9 R HN 0.408 nan 8.270 nan 0.000 0.450 10 N N 0.440 119.154 118.700 0.025 0.000 2.295 10 N HA 0.235 4.975 4.740 -0.000 0.000 0.293 10 N C -1.792 173.723 175.510 0.009 0.000 1.040 10 N CA -0.589 52.472 53.050 0.019 0.000 0.840 10 N CB 2.150 40.650 38.487 0.020 0.000 1.468 10 N HN -0.069 nan 8.380 nan 0.000 0.478 11 K N 1.040 121.444 120.400 0.005 0.000 2.535 11 K HA 0.458 4.777 4.320 -0.000 0.000 0.251 11 K C -1.845 174.753 176.600 -0.004 0.000 0.942 11 K CA -0.504 55.777 56.287 -0.009 0.000 0.798 11 K CB 1.515 33.996 32.500 -0.032 0.000 1.267 11 K HN 0.168 nan 8.250 nan 0.000 0.434 12 V N 3.118 123.028 119.914 -0.007 0.000 2.448 12 V HA 0.856 4.976 4.120 -0.000 0.000 0.295 12 V C -0.484 175.602 176.094 -0.014 0.000 1.025 12 V CA -0.626 61.672 62.300 -0.003 0.000 0.859 12 V CB 1.284 33.107 31.823 0.000 0.000 0.988 12 V HN 0.919 nan 8.190 nan 0.000 0.431 13 A N 4.268 127.079 122.820 -0.016 0.000 2.380 13 A HA 0.922 5.242 4.320 -0.000 0.000 0.315 13 A C -0.397 177.175 177.584 -0.020 0.000 1.101 13 A CA -0.627 51.394 52.037 -0.026 0.000 0.771 13 A CB 1.886 20.861 19.000 -0.041 0.000 1.287 13 A HN 1.207 nan 8.150 nan 0.000 0.436 14 V N -0.440 119.460 119.914 -0.024 0.000 2.785 14 V HA 0.603 4.722 4.120 -0.000 0.000 0.300 14 V C 0.418 176.497 176.094 -0.025 0.000 1.062 14 V CA -0.505 61.783 62.300 -0.020 0.000 1.029 14 V CB 0.704 32.516 31.823 -0.019 0.000 1.024 14 V HN 0.836 nan 8.190 nan 0.000 0.477 15 T N 3.475 118.017 114.554 -0.021 0.000 2.905 15 T HA 0.422 4.771 4.350 -0.000 0.000 0.299 15 T C 1.364 176.045 174.700 -0.031 0.000 1.024 15 T CA 1.251 63.336 62.100 -0.025 0.000 1.151 15 T CB 0.278 69.135 68.868 -0.020 0.000 0.987 15 T HN 1.989 nan 8.240 nan 0.000 0.535 16 G N 2.619 111.396 108.800 -0.040 0.000 2.268 16 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.240 16 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.240 16 G C 0.082 174.953 174.900 -0.049 0.000 1.010 16 G CA 0.184 45.258 45.100 -0.043 0.000 0.618 16 G HN 0.832 nan 8.290 nan 0.000 0.516 17 E N 1.204 121.375 120.200 -0.048 0.000 2.442 17 E HA 0.274 4.624 4.350 -0.000 0.000 0.262 17 E C 0.353 176.912 176.600 -0.069 0.000 1.004 17 E CA -0.117 56.251 56.400 -0.053 0.000 0.928 17 E CB 0.271 29.942 29.700 -0.049 0.000 0.937 17 E HN 0.328 nan 8.360 nan 0.000 0.446 18 K N 4.112 124.470 120.400 -0.069 0.000 2.284 18 K HA 0.198 4.518 4.320 -0.000 0.000 0.287 18 K C -1.275 175.268 176.600 -0.095 0.000 1.081 18 K CA -0.505 55.732 56.287 -0.083 0.000 0.910 18 K CB 0.662 33.118 32.500 -0.073 0.000 1.088 18 K HN 0.248 nan 8.250 nan 0.000 0.478 19 V N 3.354 123.195 119.914 -0.121 0.000 2.547 19 V HA 0.338 4.458 4.120 -0.000 0.000 0.299 19 V C -0.178 175.806 176.094 -0.184 0.000 1.040 19 V CA -0.645 61.569 62.300 -0.144 0.000 0.913 19 V CB 1.902 33.628 31.823 -0.162 0.000 0.992 19 V HN 0.770 nan 8.190 nan 0.000 0.449 20 T N 5.676 120.121 114.554 -0.182 0.000 2.906 20 T HA 0.515 4.865 4.350 -0.000 0.000 0.302 20 T C -0.511 174.051 174.700 -0.230 0.000 1.002 20 T CA -0.311 61.660 62.100 -0.215 0.000 0.988 20 T CB 0.591 69.370 68.868 -0.150 0.000 0.972 20 T HN 0.366 nan 8.240 nan 0.000 0.447 21 L N 2.552 123.552 121.223 -0.372 0.000 2.305 21 L HA 0.552 4.892 4.340 -0.000 0.000 0.281 21 L C 0.513 177.295 176.870 -0.147 0.000 1.085 21 L CA -0.540 54.095 54.840 -0.342 0.000 0.813 21 L CB 1.107 42.744 42.059 -0.703 0.000 1.157 21 L HN 0.507 nan 8.230 nan 0.000 0.436 22 S N 1.584 117.339 115.700 0.091 0.000 2.472 22 S HA 0.445 4.914 4.470 -0.000 0.000 0.303 22 S C -0.810 174.006 174.600 0.359 0.000 1.099 22 S CA -0.524 57.803 58.200 0.210 0.000 1.077 22 S CB 1.679 64.941 63.200 0.104 0.000 1.031 22 S HN 0.686 nan 8.310 nan 0.000 0.487 23 c N 3.703 122.523 118.600 0.366 0.000 2.498 23 c HA 0.749 5.318 4.570 -0.000 0.000 0.316 23 c C -0.464 173.709 174.090 0.138 0.000 1.209 23 c CA -0.691 55.764 56.329 0.209 0.000 1.518 23 c CB 0.367 42.892 42.510 0.026 0.000 2.147 23 c HN 1.019 nan 8.230 nan 0.000 0.483 24 N N 2.885 121.635 118.700 0.083 0.000 2.295 24 N HA 0.684 5.424 4.740 -0.000 0.000 0.293 24 N C -1.368 174.156 175.510 0.024 0.000 1.040 24 N CA -0.242 52.843 53.050 0.058 0.000 0.840 24 N CB 1.419 39.936 38.487 0.051 0.000 1.468 24 N HN 0.765 nan 8.380 nan 0.000 0.478 25 Q N 0.529 120.333 119.800 0.007 0.000 2.285 25 Q HA 0.391 4.731 4.340 -0.000 0.000 0.269 25 Q C -1.054 174.908 176.000 -0.063 0.000 1.030 25 Q CA -0.826 54.955 55.803 -0.035 0.000 0.788 25 Q CB 1.245 29.959 28.738 -0.040 0.000 1.266 25 Q HN 0.470 nan 8.270 nan 0.000 0.438 26 T N -1.110 113.389 114.554 -0.092 0.000 3.258 26 T HA 0.294 4.644 4.350 -0.000 0.000 0.259 26 T C -0.034 174.566 174.700 -0.167 0.000 0.963 26 T CA -0.495 61.547 62.100 -0.096 0.000 0.919 26 T CB -0.352 68.475 68.868 -0.068 0.000 1.110 26 T HN 0.534 nan 8.240 nan 0.000 0.550 27 N N 2.333 120.864 118.700 -0.282 0.000 2.373 27 N HA 0.046 4.786 4.740 -0.000 0.000 0.181 27 N C 0.741 176.027 175.510 -0.373 0.000 1.082 27 N CA 0.134 52.872 53.050 -0.520 0.000 0.885 27 N CB -0.153 37.648 38.487 -1.144 0.000 0.977 27 N HN 0.574 nan 8.380 nan 0.000 0.462 28 N N 0.606 119.204 118.700 -0.169 0.000 2.776 28 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 28 N C -1.086 174.492 175.510 0.114 0.000 1.111 28 N CA 0.591 53.628 53.050 -0.020 0.000 0.711 28 N CB -2.081 36.405 38.487 -0.002 0.000 1.065 28 N HN 0.513 nan 8.380 nan 0.000 0.556 29 H N -0.550 118.527 119.070 0.011 0.000 2.511 29 H HA 0.242 4.797 4.556 -0.000 0.000 0.346 29 H C 1.042 176.372 175.328 0.004 0.000 1.128 29 H CA -0.303 55.761 56.048 0.026 0.000 1.342 29 H CB 0.816 30.611 29.762 0.056 0.000 1.470 29 H HN 0.324 nan 8.280 nan 0.000 0.546 30 N N 1.196 119.967 118.700 0.119 0.000 2.336 30 N HA -0.067 4.672 4.740 -0.000 0.000 0.177 30 N C -0.302 175.194 175.510 -0.023 0.000 1.018 30 N CA 0.113 53.188 53.050 0.042 0.000 0.878 30 N CB 0.315 38.828 38.487 0.042 0.000 0.997 30 N HN 0.499 nan 8.380 nan 0.000 0.433 31 N N 1.439 120.126 118.700 -0.021 0.000 2.472 31 N HA 0.246 4.986 4.740 -0.000 0.000 0.277 31 N C -0.736 174.629 175.510 -0.241 0.000 1.081 31 N CA 0.531 53.471 53.050 -0.182 0.000 0.973 31 N CB 1.610 40.041 38.487 -0.093 0.000 1.105 31 N HN 0.094 nan 8.380 nan 0.000 0.470 32 M N 1.851 121.101 119.600 -0.584 0.000 2.501 32 M HA 0.425 4.904 4.480 -0.000 0.000 0.293 32 M C -1.513 174.442 176.300 -0.574 0.000 1.192 32 M CA -0.716 54.342 55.300 -0.402 0.000 0.886 32 M CB 1.989 34.376 32.600 -0.355 0.000 1.710 32 M HN 0.394 nan 8.290 nan 0.000 0.457 33 Y N -0.852 119.484 120.300 0.059 0.000 2.609 33 Y HA 0.572 5.122 4.550 -0.000 0.000 0.342 33 Y C -1.489 174.519 175.900 0.181 0.000 1.058 33 Y CA -1.332 56.916 58.100 0.246 0.000 1.055 33 Y CB 1.363 39.937 38.460 0.189 0.000 1.292 33 Y HN 0.658 nan 8.280 nan 0.000 0.476 34 W N 1.507 123.105 121.300 0.496 0.000 2.587 34 W HA 0.597 5.257 4.660 -0.000 0.000 0.324 34 W C -1.614 175.054 176.519 0.248 0.000 1.008 34 W CA -0.431 57.115 57.345 0.336 0.000 1.265 34 W CB 1.153 30.677 29.460 0.107 0.000 1.328 34 W HN 0.365 nan 8.180 nan 0.000 0.432 35 Y N 2.201 122.835 120.300 0.558 0.000 2.567 35 Y HA 0.659 5.208 4.550 -0.000 0.000 0.333 35 Y C 0.291 176.384 175.900 0.323 0.000 1.106 35 Y CA -1.392 56.948 58.100 0.400 0.000 1.157 35 Y CB 1.836 40.537 38.460 0.403 0.000 1.277 35 Y HN 0.316 nan 8.280 nan 0.000 0.490 36 R N 1.170 121.847 120.500 0.295 0.000 2.628 36 R HA 0.592 4.932 4.340 -0.000 0.000 0.288 36 R C -1.711 174.650 176.300 0.101 0.000 0.980 36 R CA -1.043 55.040 56.100 -0.028 0.000 0.891 36 R CB 2.141 32.194 30.300 -0.412 0.000 1.188 36 R HN 0.707 nan 8.270 nan 0.000 0.450 37 Q N 2.263 122.130 119.800 0.111 0.000 2.321 37 Q HA 0.248 4.588 4.340 -0.000 0.000 0.270 37 Q C -1.378 174.671 176.000 0.081 0.000 1.032 37 Q CA -0.653 55.241 55.803 0.152 0.000 0.784 37 Q CB 1.783 30.689 28.738 0.280 0.000 1.264 37 Q HN 0.861 nan 8.270 nan 0.000 0.448 38 D N 2.545 122.988 120.400 0.071 0.000 2.908 38 D HA 0.133 4.773 4.640 -0.000 0.000 0.361 38 D C -0.042 176.309 176.300 0.085 0.000 1.416 38 D CA -0.065 53.968 54.000 0.055 0.000 0.796 38 D CB 0.442 41.253 40.800 0.019 0.000 1.185 38 D HN 0.586 nan 8.370 nan 0.000 0.451 39 T N -5.387 109.247 114.554 0.135 0.000 4.255 39 T HA 0.351 4.700 4.350 -0.000 0.000 0.316 39 T C 1.407 176.246 174.700 0.232 0.000 0.884 39 T CA 0.009 62.239 62.100 0.217 0.000 0.826 39 T CB -0.304 68.728 68.868 0.273 0.000 1.094 39 T HN 0.594 nan 8.240 nan 0.000 0.665 40 G N 1.115 109.973 108.800 0.096 0.000 2.168 40 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.263 40 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.263 40 G C 0.137 174.946 174.900 -0.152 0.000 0.977 40 G CA 1.008 46.090 45.100 -0.030 0.000 0.659 40 G HN 0.820 nan 8.290 nan 0.000 0.533 41 H N -0.334 118.733 119.070 -0.004 0.000 3.310 41 H HA 0.581 5.137 4.556 -0.000 0.000 0.176 41 H C 0.837 176.149 175.328 -0.027 0.000 1.558 41 H CA 0.004 56.041 56.048 -0.018 0.000 1.693 41 H CB 0.088 29.847 29.762 -0.006 0.000 1.226 41 H HN 0.287 nan 8.280 nan 0.000 0.938 42 E N 0.942 121.241 120.200 0.165 0.000 2.529 42 E HA 0.003 4.353 4.350 -0.000 0.000 0.259 42 E C -1.049 175.596 176.600 0.076 0.000 0.966 42 E CA -0.275 56.168 56.400 0.072 0.000 0.937 42 E CB 0.260 30.004 29.700 0.073 0.000 0.923 42 E HN 0.171 nan 8.360 nan 0.000 0.468 43 L N 5.151 126.401 121.223 0.045 0.000 2.326 43 L HA 0.383 4.723 4.340 -0.000 0.000 0.278 43 L C 0.409 177.445 176.870 0.277 0.000 1.092 43 L CA 0.123 55.045 54.840 0.136 0.000 0.810 43 L CB 1.120 43.178 42.059 -0.002 0.000 1.153 43 L HN 0.442 nan 8.230 nan 0.000 0.439 44 R N 2.299 122.986 120.500 0.312 0.000 2.599 44 R HA 0.509 4.849 4.340 -0.000 0.000 0.295 44 R C -1.096 175.306 176.300 0.170 0.000 0.963 44 R CA -1.270 54.978 56.100 0.247 0.000 0.883 44 R CB 2.080 32.455 30.300 0.125 0.000 1.171 44 R HN 0.332 nan 8.270 nan 0.000 0.450 45 L N 3.613 124.805 121.223 -0.051 0.000 2.455 45 L HA 0.108 4.448 4.340 -0.000 0.000 0.272 45 L C 0.612 177.415 176.870 -0.112 0.000 1.174 45 L CA 0.797 55.410 54.840 -0.378 0.000 0.869 45 L CB 0.366 42.189 42.059 -0.393 0.000 1.130 45 L HN 0.708 nan 8.230 nan 0.000 0.474 46 I N 3.881 124.417 120.570 -0.057 0.000 2.962 46 I HA 0.103 4.273 4.170 -0.000 0.000 0.246 46 I C -0.461 175.660 176.117 0.007 0.000 1.091 46 I CA -0.033 61.252 61.300 -0.025 0.000 1.469 46 I CB 0.203 38.136 38.000 -0.111 0.000 1.324 46 I HN 0.422 nan 8.210 nan 0.000 0.461 47 Y N -0.420 119.960 120.300 0.133 0.000 2.534 47 Y HA 0.437 4.987 4.550 -0.000 0.000 0.345 47 Y C -0.889 175.273 175.900 0.437 0.000 1.031 47 Y CA -1.129 57.099 58.100 0.214 0.000 1.022 47 Y CB 1.985 40.543 38.460 0.164 0.000 1.292 47 Y HN 0.060 nan 8.280 nan 0.000 0.459 48 Y N -0.894 119.612 120.300 0.342 0.000 2.669 48 Y HA 0.852 5.401 4.550 -0.000 0.000 0.335 48 Y C -1.079 174.629 175.900 -0.321 0.000 1.116 48 Y CA -1.611 56.471 58.100 -0.030 0.000 1.081 48 Y CB 1.821 40.079 38.460 -0.337 0.000 1.297 48 Y HN 0.403 nan 8.280 nan 0.000 0.484 49 S N -0.156 115.130 115.700 -0.691 0.000 2.572 49 S HA 0.383 4.852 4.470 -0.000 0.000 0.274 49 S C -1.197 173.099 174.600 -0.507 0.000 1.150 49 S CA -0.595 57.184 58.200 -0.702 0.000 0.944 49 S CB 0.422 63.001 63.200 -1.036 0.000 1.071 49 S HN 0.651 nan 8.310 nan 0.000 0.479 50 Y N 3.352 123.542 120.300 -0.183 0.000 2.561 50 Y HA 0.412 4.962 4.550 -0.000 0.000 0.291 50 Y C 1.675 177.508 175.900 -0.113 0.000 1.141 50 Y CA 0.863 58.900 58.100 -0.106 0.000 1.303 50 Y CB 0.144 38.582 38.460 -0.037 0.000 1.015 50 Y HN 0.967 nan 8.280 nan 0.000 0.547 51 G N -1.400 107.388 108.800 -0.021 0.000 2.327 51 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 51 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 51 G C -1.423 173.452 174.900 -0.043 0.000 1.290 51 G CA -0.711 44.373 45.100 -0.028 0.000 0.857 51 G HN 0.181 nan 8.290 nan 0.000 0.520 52 A N -0.802 122.008 122.820 -0.016 0.000 2.540 52 A HA 0.581 4.901 4.320 -0.000 0.000 0.239 52 A C 1.783 179.372 177.584 0.008 0.000 1.061 52 A CA 2.144 54.180 52.037 -0.002 0.000 0.758 52 A CB -0.282 18.724 19.000 0.010 0.000 0.991 52 A HN 2.891 nan 8.150 nan 0.000 0.502 53 G N 0.975 109.785 108.800 0.016 0.000 2.241 53 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 53 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 53 G C 0.690 175.605 174.900 0.025 0.000 0.998 53 G CA 0.679 45.793 45.100 0.023 0.000 0.621 53 G HN 1.754 nan 8.290 nan 0.000 0.519 54 S N 0.215 115.921 115.700 0.010 0.000 2.525 54 S HA 0.687 5.157 4.470 -0.000 0.000 0.278 54 S C -0.230 174.355 174.600 -0.024 0.000 1.234 54 S CA 0.807 59.012 58.200 0.008 0.000 1.058 54 S CB 1.488 64.712 63.200 0.040 0.000 0.983 54 S HN 0.609 nan 8.310 nan 0.000 0.495 55 T N 4.742 119.297 114.554 0.002 0.000 3.170 55 T HA 0.348 4.697 4.350 -0.000 0.000 0.315 55 T C -1.759 172.959 174.700 0.030 0.000 0.967 55 T CA -0.659 61.487 62.100 0.077 0.000 1.024 55 T CB 0.833 69.772 68.868 0.119 0.000 1.018 55 T HN 0.616 nan 8.240 nan 0.000 0.449 56 E N 2.792 122.894 120.200 -0.164 0.000 2.210 56 E HA 0.369 4.718 4.350 -0.000 0.000 0.266 56 E C -0.475 175.807 176.600 -0.531 0.000 0.883 56 E CA -0.844 55.281 56.400 -0.459 0.000 0.761 56 E CB 2.144 31.150 29.700 -1.157 0.000 1.156 56 E HN 0.478 nan 8.360 nan 0.000 0.412 57 K N 0.955 121.054 120.400 -0.502 0.000 2.382 57 K HA 0.300 4.619 4.320 -0.000 0.000 0.275 57 K C 0.808 177.187 176.600 -0.369 0.000 1.009 57 K CA -0.020 55.786 56.287 -0.801 0.000 0.970 57 K CB 0.803 33.026 32.500 -0.461 0.000 0.934 57 K HN 0.603 nan 8.250 nan 0.000 0.479 58 G N 1.165 109.773 108.800 -0.321 0.000 2.975 58 G HA2 -0.039 3.921 3.960 -0.000 0.000 0.159 58 G HA3 -0.039 3.921 3.960 -0.000 0.000 0.159 58 G C 0.042 174.924 174.900 -0.031 0.000 1.525 58 G CA -0.152 44.931 45.100 -0.028 0.000 1.075 58 G HN 0.581 nan 8.290 nan 0.000 0.574 59 D N -0.181 120.213 120.400 -0.011 0.000 2.327 59 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 59 D C 1.242 177.553 176.300 0.018 0.000 0.989 59 D CA 0.561 54.566 54.000 0.009 0.000 0.873 59 D CB 0.396 41.209 40.800 0.022 0.000 0.955 59 D HN 0.402 nan 8.370 nan 0.000 0.515 60 I N -2.248 118.336 120.570 0.024 0.000 2.948 60 I HA 0.307 4.477 4.170 -0.000 0.000 0.308 60 I C -2.372 173.829 176.117 0.139 0.000 1.478 60 I CA -1.500 59.849 61.300 0.081 0.000 0.843 60 I CB 1.873 39.938 38.000 0.107 0.000 2.100 60 I HN -0.335 nan 8.210 nan 0.000 0.625 61 P HA 0.076 nan 4.420 nan 0.000 0.245 61 P C -0.239 177.246 177.300 0.309 0.000 1.206 61 P CA 0.257 63.435 63.100 0.131 0.000 0.781 61 P CB 0.012 31.583 31.700 -0.216 0.000 0.994 62 D N 1.000 121.522 120.400 0.204 0.000 2.450 62 D HA 0.377 5.017 4.640 -0.000 0.000 0.247 62 D C 1.273 177.590 176.300 0.029 0.000 1.162 62 D CA 1.234 55.305 54.000 0.118 0.000 0.879 62 D CB -0.129 40.711 40.800 0.066 0.000 1.163 62 D HN 0.235 nan 8.370 nan 0.000 0.472 66 K N 1.678 122.052 120.400 -0.044 0.000 2.477 66 K HA 0.982 5.302 4.320 -0.000 0.000 0.255 66 K C -1.671 174.565 176.600 -0.606 0.000 0.952 66 K CA -0.579 55.528 56.287 -0.300 0.000 0.826 66 K CB 2.389 34.792 32.500 -0.162 0.000 1.331 66 K HN 0.860 nan 8.250 nan 0.000 0.437 67 A N 0.814 123.155 122.820 -0.798 0.000 2.479 67 A HA 0.715 5.035 4.320 -0.000 0.000 0.296 67 A C -1.426 176.003 177.584 -0.258 0.000 1.121 67 A CA -0.638 51.014 52.037 -0.642 0.000 0.743 67 A CB 1.933 20.437 19.000 -0.827 0.000 1.323 67 A HN 0.534 nan 8.150 nan 0.000 0.415 68 S N -0.696 114.947 115.700 -0.095 0.000 2.603 68 S HA 0.571 5.041 4.470 -0.000 0.000 0.274 68 S C -1.151 173.611 174.600 0.270 0.000 1.168 68 S CA -0.500 57.738 58.200 0.064 0.000 0.963 68 S CB 1.212 64.407 63.200 -0.008 0.000 1.078 68 S HN 0.826 nan 8.310 nan 0.000 0.477 69 R N 5.469 126.115 120.500 0.244 0.000 3.057 69 R HA 0.442 4.782 4.340 -0.000 0.000 0.291 69 R C -1.668 174.697 176.300 0.107 0.000 1.394 69 R CA -2.164 54.068 56.100 0.221 0.000 1.630 69 R CB 0.389 30.734 30.300 0.075 0.000 1.268 69 R HN 0.472 nan 8.270 nan 0.000 0.621 70 P HA -0.149 nan 4.420 nan 0.000 0.216 70 P C -0.189 177.140 177.300 0.048 0.000 1.150 70 P CA 1.132 64.268 63.100 0.060 0.000 0.837 70 P CB 0.401 32.135 31.700 0.055 0.000 0.786 71 S N -2.479 113.255 115.700 0.055 0.000 2.851 71 S HA 0.318 4.788 4.470 -0.000 0.000 0.313 71 S C 1.140 175.759 174.600 0.031 0.000 1.163 71 S CA -0.427 57.795 58.200 0.038 0.000 0.850 71 S CB 1.510 64.731 63.200 0.036 0.000 1.245 71 S HN -0.036 nan 8.310 nan 0.000 0.558 72 Q N 1.111 120.924 119.800 0.022 0.000 2.016 72 Q HA -0.089 4.251 4.340 -0.000 0.000 0.200 72 Q C 1.571 177.581 176.000 0.017 0.000 0.978 72 Q CA 2.253 58.065 55.803 0.014 0.000 0.833 72 Q CB -0.307 28.439 28.738 0.013 0.000 0.895 72 Q HN 0.790 nan 8.270 nan 0.000 0.427 73 E N -0.414 119.800 120.200 0.025 0.000 2.479 73 E HA 0.065 4.414 4.350 -0.000 0.000 0.193 73 E C -0.514 176.124 176.600 0.062 0.000 1.049 73 E CA 0.016 56.433 56.400 0.029 0.000 0.870 73 E CB 0.078 29.786 29.700 0.013 0.000 0.944 73 E HN 0.274 nan 8.360 nan 0.000 0.492 74 N N 0.879 119.634 118.700 0.091 0.000 2.354 74 N HA 0.297 5.037 4.740 -0.000 0.000 0.287 74 N C -1.846 173.821 175.510 0.261 0.000 1.016 74 N CA -0.499 52.639 53.050 0.147 0.000 0.871 74 N CB 1.383 39.938 38.487 0.112 0.000 1.299 74 N HN -0.020 nan 8.380 nan 0.000 0.482 75 F N 2.104 122.117 119.950 0.105 0.000 2.612 75 F HA 0.340 4.867 4.527 -0.000 0.000 0.332 75 F C -0.475 175.564 175.800 0.399 0.000 1.167 75 F CA -1.183 56.922 58.000 0.175 0.000 0.970 75 F CB 0.873 39.933 39.000 0.101 0.000 1.234 75 F HN 0.316 nan 8.300 nan 0.000 0.453 76 S N 6.239 121.995 115.700 0.094 0.000 2.472 76 S HA 0.783 5.253 4.470 -0.000 0.000 0.303 76 S C -1.312 173.021 174.600 -0.445 0.000 1.099 76 S CA -0.748 57.422 58.200 -0.050 0.000 1.077 76 S CB 2.015 65.184 63.200 -0.052 0.000 1.031 76 S HN 0.697 nan 8.310 nan 0.000 0.487 77 L N 2.683 123.424 121.223 -0.803 0.000 2.295 77 L HA 0.683 5.023 4.340 -0.000 0.000 0.285 77 L C -0.508 176.009 176.870 -0.588 0.000 1.035 77 L CA 0.306 54.571 54.840 -0.958 0.000 0.806 77 L CB 1.759 42.819 42.059 -1.665 0.000 1.214 77 L HN 0.905 nan 8.230 nan 0.000 0.426 78 T N 5.904 120.234 114.554 -0.373 0.000 2.812 78 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 78 T C -0.743 173.872 174.700 -0.141 0.000 0.990 78 T CA -0.275 61.678 62.100 -0.246 0.000 0.960 78 T CB 0.986 69.734 68.868 -0.199 0.000 0.948 78 T HN 0.273 nan 8.240 nan 0.000 0.438 79 L N 3.786 124.914 121.223 -0.158 0.000 2.282 79 L HA 0.377 4.717 4.340 -0.000 0.000 0.287 79 L C 1.615 178.392 176.870 -0.155 0.000 1.075 79 L CA -0.139 54.595 54.840 -0.177 0.000 0.839 79 L CB 0.866 42.812 42.059 -0.189 0.000 1.219 79 L HN 0.610 nan 8.230 nan 0.000 0.434 80 E N 1.350 121.465 120.200 -0.142 0.000 2.070 80 E HA -0.154 4.195 4.350 -0.000 0.000 0.197 80 E C 0.429 176.970 176.600 -0.099 0.000 1.004 80 E CA 1.219 57.554 56.400 -0.108 0.000 0.805 80 E CB 0.252 29.898 29.700 -0.089 0.000 0.744 80 E HN 0.391 nan 8.360 nan 0.000 0.451 81 S N -0.733 114.900 115.700 -0.111 0.000 2.620 81 S HA 0.638 5.108 4.470 -0.000 0.000 0.244 81 S C -0.945 173.594 174.600 -0.101 0.000 1.192 81 S CA -0.257 57.888 58.200 -0.091 0.000 1.148 81 S CB 0.348 63.504 63.200 -0.073 0.000 1.106 81 S HN 0.422 nan 8.310 nan 0.000 0.474 82 A N 3.378 126.143 122.820 -0.093 0.000 2.584 82 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 82 A C 0.651 178.197 177.584 -0.063 0.000 1.043 82 A CA 0.722 52.710 52.037 -0.082 0.000 0.756 82 A CB -0.088 18.873 19.000 -0.064 0.000 0.963 82 A HN 0.847 nan 8.150 nan 0.000 0.511 83 T N 2.584 117.103 114.554 -0.058 0.000 2.909 83 T HA 0.588 4.938 4.350 -0.000 0.000 0.299 83 T C -2.272 172.421 174.700 -0.012 0.000 1.073 83 T CA -1.486 60.591 62.100 -0.038 0.000 0.999 83 T CB 1.712 70.550 68.868 -0.050 0.000 1.098 83 T HN 0.236 nan 8.240 nan 0.000 0.477 84 P HA -0.136 nan 4.420 nan 0.000 0.218 84 P C 1.539 178.856 177.300 0.028 0.000 1.146 84 P CA 1.421 64.530 63.100 0.015 0.000 0.820 84 P CB 0.044 31.750 31.700 0.010 0.000 0.778 85 S N -1.190 114.523 115.700 0.021 0.000 2.447 85 S HA -0.177 4.293 4.470 -0.000 0.000 0.233 85 S C 1.731 176.375 174.600 0.073 0.000 1.006 85 S CA 0.862 59.083 58.200 0.036 0.000 0.957 85 S CB -0.981 62.232 63.200 0.022 0.000 0.773 85 S HN 0.311 nan 8.310 nan 0.000 0.507 86 Q N 1.347 121.196 119.800 0.082 0.000 2.425 86 Q HA 0.102 4.442 4.340 -0.000 0.000 0.204 86 Q C 0.690 176.838 176.000 0.246 0.000 0.933 86 Q CA 0.504 56.421 55.803 0.191 0.000 0.939 86 Q CB 0.036 28.849 28.738 0.124 0.000 1.044 86 Q HN 0.627 nan 8.270 nan 0.000 0.513 87 T N -0.476 114.164 114.554 0.144 0.000 2.853 87 T HA 0.285 4.634 4.350 -0.000 0.000 0.298 87 T C -0.180 174.585 174.700 0.107 0.000 0.978 87 T CA 0.266 62.451 62.100 0.141 0.000 1.152 87 T CB 0.878 69.795 68.868 0.080 0.000 0.914 87 T HN 0.174 nan 8.240 nan 0.000 0.539 88 S N 2.971 118.737 115.700 0.109 0.000 2.660 88 S HA 0.437 4.907 4.470 -0.000 0.000 0.264 88 S C -1.723 172.843 174.600 -0.057 0.000 1.131 88 S CA -0.702 57.475 58.200 -0.038 0.000 0.846 88 S CB 0.640 63.718 63.200 -0.203 0.000 1.151 88 S HN 0.772 nan 8.310 nan 0.000 0.486 89 V N 2.920 122.750 119.914 -0.140 0.000 2.350 89 V HA 0.494 4.614 4.120 -0.000 0.000 0.276 89 V C -1.289 174.590 176.094 -0.358 0.000 1.028 89 V CA -0.376 61.818 62.300 -0.178 0.000 0.860 89 V CB 0.337 32.066 31.823 -0.156 0.000 0.990 89 V HN 0.712 nan 8.190 nan 0.000 0.453 90 Y N 4.745 124.910 120.300 -0.224 0.000 2.326 90 Y HA 0.624 5.174 4.550 -0.000 0.000 0.337 90 Y C -0.160 175.707 175.900 -0.054 0.000 1.023 90 Y CA -0.635 57.463 58.100 -0.003 0.000 1.143 90 Y CB 0.983 39.498 38.460 0.092 0.000 1.183 90 Y HN 0.499 nan 8.280 nan 0.000 0.485 91 F N 2.008 122.304 119.950 0.577 0.000 2.508 91 F HA 0.555 5.082 4.527 -0.000 0.000 0.325 91 F C -0.097 175.890 175.800 0.311 0.000 1.090 91 F CA -0.928 57.338 58.000 0.443 0.000 0.945 91 F CB 1.352 40.584 39.000 0.386 0.000 1.156 91 F HN 0.447 nan 8.300 nan 0.000 0.463 92 c N 2.834 121.503 118.600 0.115 0.000 2.435 92 c HA 0.970 5.540 4.570 -0.000 0.000 0.333 92 c C -0.482 173.513 174.090 -0.157 0.000 1.202 92 c CA -0.166 55.896 56.329 -0.445 0.000 1.830 92 c CB -0.002 41.916 42.510 -0.988 0.000 2.326 92 c HN 0.993 nan 8.230 nan 0.000 0.507 93 A N 3.483 126.185 122.820 -0.197 0.000 2.539 93 A HA 0.915 5.235 4.320 -0.000 0.000 0.296 93 A C -0.499 177.103 177.584 0.030 0.000 1.073 93 A CA -0.039 51.793 52.037 -0.342 0.000 0.700 93 A CB 1.633 19.943 19.000 -1.151 0.000 1.296 93 A HN 1.785 nan 8.150 nan 0.000 0.405 94 S N -0.220 115.534 115.700 0.091 0.000 2.634 94 S HA 0.960 5.430 4.470 -0.000 0.000 0.296 94 S C -0.243 174.605 174.600 0.413 0.000 1.104 94 S CA -0.198 58.177 58.200 0.292 0.000 0.920 94 S CB 1.874 65.235 63.200 0.269 0.000 1.111 94 S HN 2.392 nan 8.310 nan 0.000 0.493 95 G N -1.001 107.996 108.800 0.329 0.000 2.691 95 G HA2 0.531 4.491 3.960 -0.000 0.000 0.298 95 G HA3 0.531 4.491 3.960 -0.000 0.000 0.298 95 G C -0.212 174.469 174.900 -0.365 0.000 1.471 95 G CA -0.276 44.767 45.100 -0.096 0.000 0.912 95 G HN 1.285 nan 8.290 nan 0.000 0.553 96 G N -0.475 107.921 108.800 -0.672 0.000 3.959 96 G HA2 0.655 4.615 3.960 -0.000 0.000 0.298 96 G HA3 0.655 4.615 3.960 -0.000 0.000 0.298 96 G C 0.759 175.582 174.900 -0.129 0.000 1.211 96 G CA 0.334 45.239 45.100 -0.325 0.000 1.001 96 G HN 2.053 nan 8.290 nan 0.000 0.561 97 G N -0.980 107.769 108.800 -0.086 0.000 3.055 97 G HA2 0.535 4.495 3.960 -0.000 0.000 0.686 97 G HA3 0.535 4.495 3.960 -0.000 0.000 0.686 97 G C 0.467 175.334 174.900 -0.056 0.000 1.087 97 G CA -0.028 45.051 45.100 -0.035 0.000 0.779 97 G HN 2.209 nan 8.290 nan 0.000 0.599 106 L N 2.851 123.755 121.223 -0.533 0.000 2.307 106 L HA 0.684 5.024 4.340 -0.000 0.000 0.284 106 L C -1.344 175.166 176.870 -0.600 0.000 1.023 106 L CA -0.444 54.081 54.840 -0.525 0.000 0.810 106 L CB 0.842 42.590 42.059 -0.519 0.000 1.231 106 L HN 0.644 nan 8.230 nan 0.000 0.423 107 Y N 3.643 123.850 120.300 -0.156 0.000 2.341 107 Y HA 0.540 5.090 4.550 -0.000 0.000 0.338 107 Y C -0.415 175.376 175.900 -0.181 0.000 0.965 107 Y CA -0.566 57.512 58.100 -0.037 0.000 1.108 107 Y CB 1.086 39.576 38.460 0.050 0.000 1.180 107 Y HN 0.316 nan 8.280 nan 0.000 0.458 108 F N 1.003 121.000 119.950 0.077 0.000 2.403 108 F HA 0.686 5.212 4.527 -0.000 0.000 0.326 108 F C 1.037 176.890 175.800 0.089 0.000 1.081 108 F CA -0.808 57.216 58.000 0.039 0.000 1.041 108 F CB 1.085 40.032 39.000 -0.089 0.000 1.234 108 F HN 0.568 nan 8.300 nan 0.000 0.503 109 G N -0.025 108.961 108.800 0.310 0.000 2.547 109 G HA2 0.444 4.403 3.960 -0.000 0.000 0.291 109 G HA3 0.444 4.403 3.960 -0.000 0.000 0.291 109 G C 0.627 175.729 174.900 0.338 0.000 1.211 109 G CA -0.251 44.996 45.100 0.246 0.000 0.950 109 G HN 0.869 nan 8.290 nan 0.000 0.504 110 A N -1.158 121.814 122.820 0.252 0.000 2.125 110 A HA 0.456 4.775 4.320 -0.000 0.000 0.219 110 A C 1.587 179.382 177.584 0.352 0.000 1.156 110 A CA 1.783 53.974 52.037 0.257 0.000 0.671 110 A CB -0.989 18.107 19.000 0.160 0.000 0.794 110 A HN 2.603 nan 8.150 nan 0.000 0.459 111 G N -3.036 105.944 108.800 0.301 0.000 2.663 111 G HA2 0.127 4.087 3.960 -0.000 0.000 0.686 111 G HA3 0.127 4.087 3.960 -0.000 0.000 0.686 111 G C -0.480 174.385 174.900 -0.058 0.000 1.246 111 G CA -0.359 44.684 45.100 -0.095 0.000 0.795 111 G HN 0.733 nan 8.290 nan 0.000 0.627 112 T N 1.024 115.513 114.554 -0.109 0.000 2.864 112 T HA 0.518 4.868 4.350 -0.000 0.000 0.299 112 T C 0.420 175.131 174.700 0.019 0.000 1.011 112 T CA -0.598 61.515 62.100 0.022 0.000 0.975 112 T CB 1.283 70.215 68.868 0.106 0.000 0.962 112 T HN 0.730 nan 8.240 nan 0.000 0.448 113 R N 3.567 124.076 120.500 0.015 0.000 2.242 113 R HA 0.465 4.805 4.340 -0.000 0.000 0.334 113 R C -0.926 175.414 176.300 0.067 0.000 1.071 113 R CA -0.566 55.556 56.100 0.037 0.000 0.922 113 R CB 0.040 30.356 30.300 0.026 0.000 1.023 113 R HN 0.412 nan 8.270 nan 0.000 0.458 114 L N 3.661 124.961 121.223 0.128 0.000 2.305 114 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 114 L C -1.202 175.730 176.870 0.104 0.000 1.013 114 L CA 0.118 55.021 54.840 0.105 0.000 0.819 114 L CB 2.079 44.203 42.059 0.108 0.000 1.227 114 L HN 0.552 nan 8.230 nan 0.000 0.417 115 S N 3.481 119.215 115.700 0.056 0.000 2.501 115 S HA 0.754 5.224 4.470 -0.000 0.000 0.301 115 S C -0.847 173.771 174.600 0.031 0.000 1.096 115 S CA -0.647 57.581 58.200 0.047 0.000 1.063 115 S CB 1.987 65.208 63.200 0.034 0.000 1.042 115 S HN 0.392 nan 8.310 nan 0.000 0.494 116 V N 3.449 123.381 119.914 0.030 0.000 2.384 116 V HA 0.431 4.551 4.120 -0.000 0.000 0.287 116 V C -0.532 175.568 176.094 0.010 0.000 1.020 116 V CA -0.753 61.556 62.300 0.014 0.000 0.850 116 V CB 1.153 32.984 31.823 0.014 0.000 0.987 116 V HN 0.738 nan 8.190 nan 0.000 0.436 117 L N 5.799 127.024 121.223 0.003 0.000 2.275 117 L HA 0.693 5.033 4.340 -0.000 0.000 0.288 117 L C 0.644 177.513 176.870 -0.003 0.000 1.046 117 L CA 0.588 55.429 54.840 0.001 0.000 0.805 117 L CB 1.610 43.669 42.059 -0.000 0.000 1.193 117 L HN 0.800 nan 8.230 nan 0.000 0.426 118 S N 0.000 115.699 115.700 -0.002 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 63.198 63.200 -0.003 0.000 0.593 118 S HN 0.000 nan 8.310 nan 0.000 0.517