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 3dj3_1_D DATA FIRST_RESID 13 DATA SEQUENCE VQRVEIHKLR QGENLILGFS IGGGIDQDPS QNPFSEDKTD KGIYVTRVSE DATA SEQUENCE GGPAEIAGLQ IGDKIMQVNG WDMTMVTHDQ ARKRLTKRSE EVVRLLVTR 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 13 V HA 0.000 nan 4.120 nan 0.000 0.244 13 V C 0.000 176.083 176.094 -0.018 0.000 1.182 13 V CA 0.000 62.293 62.300 -0.012 0.000 1.235 13 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 14 Q N 2.825 122.608 119.800 -0.028 0.000 2.435 14 Q HA 0.657 4.997 4.340 -0.001 0.000 0.282 14 Q C -1.389 174.586 176.000 -0.041 0.000 1.020 14 Q CA -0.943 54.841 55.803 -0.031 0.000 0.820 14 Q CB 2.543 31.262 28.738 -0.032 0.000 1.436 14 Q HN 0.917 nan 8.270 nan 0.000 0.395 15 R N 2.899 123.376 120.500 -0.039 0.000 2.278 15 R HA 0.380 4.719 4.340 -0.001 0.000 0.322 15 R C -1.282 174.991 176.300 -0.045 0.000 1.058 15 R CA -0.171 55.903 56.100 -0.044 0.000 0.991 15 R CB 0.541 30.817 30.300 -0.040 0.000 1.140 15 R HN 0.385 nan 8.270 nan 0.000 0.518 16 V N 3.662 123.541 119.914 -0.059 0.000 2.583 16 V HA 0.129 4.248 4.120 -0.001 0.000 0.287 16 V C 0.322 176.381 176.094 -0.058 0.000 1.051 16 V CA -0.152 62.111 62.300 -0.061 0.000 1.010 16 V CB 1.425 33.190 31.823 -0.097 0.000 0.988 16 V HN 0.708 nan 8.190 nan 0.000 0.478 17 E N 4.782 124.958 120.200 -0.041 0.000 2.437 17 E HA 0.403 4.753 4.350 -0.001 0.000 0.238 17 E C -0.811 175.734 176.600 -0.092 0.000 0.969 17 E CA -0.458 55.901 56.400 -0.069 0.000 0.759 17 E CB 0.722 30.398 29.700 -0.038 0.000 1.283 17 E HN 0.659 nan 8.360 nan 0.000 0.416 18 I N 3.415 123.923 120.570 -0.104 0.000 2.529 18 I HA 0.122 4.292 4.170 -0.001 0.000 0.284 18 I C -0.213 175.781 176.117 -0.205 0.000 1.082 18 I CA -0.244 61.019 61.300 -0.062 0.000 1.406 18 I CB 0.531 38.540 38.000 0.015 0.000 1.405 18 I HN 0.541 nan 8.210 nan 0.000 0.548 19 H N 5.196 124.283 119.070 0.029 0.000 2.551 19 H HA 0.327 4.883 4.556 -0.001 0.000 0.321 19 H C -0.650 174.698 175.328 0.033 0.000 1.028 19 H CA -0.695 55.369 56.048 0.027 0.000 1.215 19 H CB 0.937 30.710 29.762 0.018 0.000 1.414 19 H HN 0.371 nan 8.280 nan 0.000 0.480 20 K N 2.321 122.778 120.400 0.095 0.000 2.350 20 K HA 0.134 4.454 4.320 -0.001 0.000 0.279 20 K C -0.294 176.350 176.600 0.073 0.000 1.027 20 K CA -0.584 55.747 56.287 0.074 0.000 0.969 20 K CB 0.974 33.501 32.500 0.045 0.000 0.954 20 K HN 0.269 nan 8.250 nan 0.000 0.474 21 L N 2.555 123.813 121.223 0.059 0.000 2.395 21 L HA 0.292 4.631 4.340 -0.001 0.000 0.269 21 L C -0.097 176.792 176.870 0.032 0.000 1.133 21 L CA 0.084 54.951 54.840 0.045 0.000 0.812 21 L CB 0.922 43.005 42.059 0.040 0.000 1.125 21 L HN 0.478 nan 8.230 nan 0.000 0.452 22 R N 1.913 122.429 120.500 0.026 0.000 2.643 22 R HA 0.562 4.902 4.340 -0.001 0.000 0.272 22 R C -0.902 175.407 176.300 0.014 0.000 0.995 22 R CA -0.323 55.788 56.100 0.019 0.000 1.032 22 R CB 1.068 31.379 30.300 0.019 0.000 1.126 22 R HN 0.624 nan 8.270 nan 0.000 0.505 23 Q N 1.138 120.944 119.800 0.010 0.000 2.855 23 Q HA 0.271 4.611 4.340 -0.001 0.000 0.297 23 Q C -0.108 175.895 176.000 0.005 0.000 0.740 23 Q CA 0.650 56.458 55.803 0.007 0.000 1.027 23 Q CB 0.684 29.425 28.738 0.006 0.000 1.482 23 Q HN 0.899 nan 8.270 nan 0.000 0.373 24 G N 1.055 109.859 108.800 0.006 0.000 3.031 24 G HA2 -0.335 3.625 3.960 -0.001 0.000 0.289 24 G HA3 -0.335 3.625 3.960 -0.001 0.000 0.289 24 G C 0.699 175.602 174.900 0.004 0.000 1.393 24 G CA 0.336 45.439 45.100 0.005 0.000 1.010 24 G HN 0.347 nan 8.290 nan 0.000 0.579 25 E N 2.225 122.427 120.200 0.002 0.000 2.250 25 E HA 0.043 4.393 4.350 -0.001 0.000 0.192 25 E C 1.319 177.920 176.600 0.001 0.000 0.986 25 E CA 0.747 57.148 56.400 0.001 0.000 0.849 25 E CB -0.246 29.453 29.700 -0.001 0.000 0.797 25 E HN 0.756 nan 8.360 nan 0.000 0.482 26 N N 1.304 120.005 118.700 0.000 0.000 2.509 26 N HA 0.167 4.907 4.740 -0.001 0.000 0.287 26 N C -0.666 174.845 175.510 0.002 0.000 1.121 26 N CA -0.311 52.738 53.050 -0.002 0.000 0.977 26 N CB 1.621 40.104 38.487 -0.006 0.000 1.167 26 N HN -0.209 nan 8.380 nan 0.000 0.476 27 L N 1.587 122.811 121.223 0.001 0.000 2.322 27 L HA 0.523 4.863 4.340 -0.001 0.000 0.281 27 L C 0.258 177.130 176.870 0.003 0.000 1.014 27 L CA -0.584 54.262 54.840 0.009 0.000 0.815 27 L CB 1.256 43.322 42.059 0.011 0.000 1.247 27 L HN 0.507 nan 8.230 nan 0.000 0.421 28 I N 3.146 123.724 120.570 0.013 0.000 2.428 28 I HA 0.240 4.410 4.170 -0.001 0.000 0.296 28 I C 0.749 176.883 176.117 0.027 0.000 0.985 28 I CA -0.297 61.008 61.300 0.009 0.000 1.260 28 I CB 1.638 39.647 38.000 0.016 0.000 1.389 28 I HN 0.626 nan 8.210 nan 0.000 0.484 29 L N 3.710 124.939 121.223 0.011 0.000 2.388 29 L HA 0.293 4.632 4.340 -0.001 0.000 0.209 29 L C 1.399 178.365 176.870 0.161 0.000 1.061 29 L CA 0.566 55.452 54.840 0.076 0.000 0.834 29 L CB 0.042 42.076 42.059 -0.042 0.000 1.029 29 L HN 1.000 nan 8.230 nan 0.000 0.473 30 G N 0.732 109.576 108.800 0.074 0.000 2.171 30 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.238 30 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.238 30 G C -0.076 174.959 174.900 0.225 0.000 1.039 30 G CA 0.294 45.466 45.100 0.120 0.000 0.759 30 G HN 0.351 nan 8.290 nan 0.000 0.501 31 F N -1.795 118.154 119.950 -0.001 0.000 2.744 31 F HA 0.792 5.318 4.527 -0.000 0.000 0.311 31 F C -0.600 175.198 175.800 -0.003 0.000 1.144 31 F CA -0.961 57.036 58.000 -0.005 0.000 0.938 31 F CB 0.770 39.759 39.000 -0.017 0.000 1.292 31 F HN 0.173 nan 8.300 nan 0.000 0.444 32 S N 2.387 118.086 115.700 -0.001 0.000 2.536 32 S HA 0.835 5.305 4.470 -0.001 0.000 0.298 32 S C -0.515 174.134 174.600 0.082 0.000 1.083 32 S CA -0.706 57.441 58.200 -0.088 0.000 0.995 32 S CB 1.716 64.914 63.200 -0.003 0.000 1.058 32 S HN 0.834 nan 8.310 nan 0.000 0.488 33 I N -0.896 119.690 120.570 0.026 0.000 3.100 33 I HA 1.058 5.227 4.170 -0.001 0.000 0.312 33 I C 0.191 176.410 176.117 0.170 0.000 1.063 33 I CA -0.951 60.407 61.300 0.097 0.000 1.031 33 I CB 1.724 39.727 38.000 0.006 0.000 1.243 33 I HN 0.706 nan 8.210 nan 0.000 0.483 34 G N -0.366 108.556 108.800 0.203 0.000 2.682 34 G HA2 0.675 4.635 3.960 -0.001 0.000 0.290 34 G HA3 0.675 4.635 3.960 -0.001 0.000 0.290 34 G C -0.463 174.610 174.900 0.289 0.000 1.425 34 G CA -0.396 44.896 45.100 0.320 0.000 0.807 34 G HN 1.535 nan 8.290 nan 0.000 0.482 35 G N -1.268 107.714 108.800 0.304 0.000 2.484 35 G HA2 0.542 4.502 3.960 -0.001 0.000 0.225 35 G HA3 0.542 4.502 3.960 -0.001 0.000 0.225 35 G C 0.866 175.905 174.900 0.232 0.000 1.250 35 G CA 1.106 46.352 45.100 0.244 0.000 0.926 35 G HN 3.050 nan 8.290 nan 0.000 0.581 36 G N -1.857 107.025 108.800 0.136 0.000 2.697 36 G HA2 0.351 4.311 3.960 -0.001 0.000 0.686 36 G HA3 0.351 4.311 3.960 -0.001 0.000 0.686 36 G C 0.628 175.577 174.900 0.083 0.000 1.179 36 G CA 0.356 45.515 45.100 0.099 0.000 0.765 36 G HN 2.429 nan 8.290 nan 0.000 0.649 37 I N -1.325 119.277 120.570 0.054 0.000 3.620 37 I HA 0.207 4.376 4.170 -0.001 0.000 0.305 37 I C 1.019 177.161 176.117 0.042 0.000 1.243 37 I CA 1.216 62.542 61.300 0.045 0.000 1.196 37 I CB -0.169 37.850 38.000 0.030 0.000 1.004 37 I HN 0.500 nan 8.210 nan 0.000 0.487 38 D N 0.538 120.969 120.400 0.051 0.000 2.469 38 D HA 0.062 4.702 4.640 -0.001 0.000 0.215 38 D C 0.133 176.454 176.300 0.034 0.000 1.154 38 D CA -0.171 53.852 54.000 0.039 0.000 0.832 38 D CB 0.391 41.214 40.800 0.038 0.000 1.008 38 D HN 0.658 nan 8.370 nan 0.000 0.506 39 Q N -0.049 119.778 119.800 0.044 0.000 2.544 39 Q HA 0.345 4.684 4.340 -0.001 0.000 0.291 39 Q C -1.420 174.605 176.000 0.041 0.000 1.068 39 Q CA -0.946 54.877 55.803 0.033 0.000 0.785 39 Q CB 1.001 29.753 28.738 0.024 0.000 1.481 39 Q HN -0.239 nan 8.270 nan 0.000 0.430 40 D N 1.320 121.739 120.400 0.031 0.000 2.349 40 D HA 0.119 4.758 4.640 -0.001 0.000 0.266 40 D C -1.709 174.619 176.300 0.047 0.000 1.293 40 D CA -1.733 52.287 54.000 0.033 0.000 0.926 40 D CB 1.018 41.830 40.800 0.021 0.000 1.090 40 D HN 0.205 nan 8.370 nan 0.000 0.502 41 P HA -0.162 nan 4.420 nan 0.000 0.216 41 P C 1.248 178.583 177.300 0.057 0.000 1.150 41 P CA 0.931 64.077 63.100 0.076 0.000 0.843 41 P CB 0.207 31.953 31.700 0.075 0.000 0.787 42 S N -0.436 115.286 115.700 0.036 0.000 2.423 42 S HA -0.274 4.196 4.470 -0.001 0.000 0.238 42 S C 1.751 176.362 174.600 0.018 0.000 1.028 42 S CA 1.438 59.650 58.200 0.020 0.000 1.000 42 S CB -0.862 62.346 63.200 0.013 0.000 0.797 42 S HN 0.459 nan 8.310 nan 0.000 0.487 43 Q N 0.586 120.404 119.800 0.031 0.000 2.331 43 Q HA 0.112 4.452 4.340 -0.001 0.000 0.203 43 Q C 0.777 176.810 176.000 0.055 0.000 0.944 43 Q CA 0.136 55.959 55.803 0.033 0.000 0.892 43 Q CB -0.093 28.663 28.738 0.030 0.000 0.983 43 Q HN 0.567 nan 8.270 nan 0.000 0.482 44 N N 2.356 121.103 118.700 0.079 0.000 2.406 44 N HA 0.054 4.793 4.740 -0.001 0.000 0.251 44 N C -1.866 173.681 175.510 0.062 0.000 1.069 44 N CA -1.435 51.690 53.050 0.125 0.000 0.947 44 N CB 0.985 39.584 38.487 0.188 0.000 1.111 44 N HN -0.073 nan 8.380 nan 0.000 0.497 45 P HA -0.043 nan 4.420 nan 0.000 0.237 45 P C 0.162 177.271 177.300 -0.320 0.000 1.178 45 P CA 0.647 63.667 63.100 -0.134 0.000 0.766 45 P CB 0.027 31.626 31.700 -0.169 0.000 0.876 46 F N 0.650 120.484 119.950 -0.194 0.000 2.695 46 F HA 0.100 4.627 4.527 -0.001 0.000 0.303 46 F C 1.415 176.820 175.800 -0.658 0.000 1.091 46 F CA -0.197 57.535 58.000 -0.446 0.000 1.300 46 F CB -0.090 38.554 39.000 -0.594 0.000 1.071 46 F HN -0.141 nan 8.300 nan 0.000 0.578 47 S N -0.284 115.313 115.700 -0.173 0.000 2.549 47 S HA 0.067 4.537 4.470 -0.001 0.000 0.279 47 S C 1.100 175.664 174.600 -0.059 0.000 1.321 47 S CA -0.508 57.671 58.200 -0.035 0.000 1.054 47 S CB 1.084 64.326 63.200 0.070 0.000 0.899 47 S HN 0.416 nan 8.310 nan 0.000 0.497 48 E N 2.230 122.434 120.200 0.005 0.000 2.047 48 E HA -0.055 4.294 4.350 -0.001 0.000 0.191 48 E C 0.090 176.694 176.600 0.008 0.000 0.987 48 E CA 1.636 58.041 56.400 0.008 0.000 0.799 48 E CB -0.004 29.730 29.700 0.058 0.000 0.752 48 E HN 0.991 nan 8.360 nan 0.000 0.449 49 D N -2.750 117.669 120.400 0.031 0.000 2.677 49 D HA 0.153 4.793 4.640 -0.001 0.000 0.298 49 D C 0.221 176.541 176.300 0.034 0.000 1.250 49 D CA -0.767 53.247 54.000 0.023 0.000 0.888 49 D CB 0.644 41.459 40.800 0.025 0.000 1.397 49 D HN -0.390 nan 8.370 nan 0.000 0.461 50 K N -0.474 119.941 120.400 0.025 0.000 2.113 50 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 50 K C 1.783 178.406 176.600 0.038 0.000 1.047 50 K CA 2.093 58.397 56.287 0.028 0.000 0.928 50 K CB -0.809 31.703 32.500 0.020 0.000 0.716 50 K HN 0.757 nan 8.250 nan 0.000 0.446 51 T N -1.535 113.043 114.554 0.040 0.000 3.129 51 T HA -0.013 4.337 4.350 -0.001 0.000 0.251 51 T C 0.367 175.102 174.700 0.059 0.000 1.117 51 T CA -0.195 61.931 62.100 0.043 0.000 1.034 51 T CB 0.001 68.891 68.868 0.035 0.000 0.968 51 T HN -0.128 nan 8.240 nan 0.000 0.526 52 D N 1.923 122.370 120.400 0.078 0.000 2.374 52 D HA 0.222 4.862 4.640 -0.001 0.000 0.240 52 D C 0.157 176.538 176.300 0.135 0.000 1.229 52 D CA -0.168 53.902 54.000 0.117 0.000 0.895 52 D CB 0.745 41.639 40.800 0.156 0.000 1.046 52 D HN 0.313 nan 8.370 nan 0.000 0.498 53 K N 2.332 122.794 120.400 0.103 0.000 2.814 53 K HA 0.322 4.642 4.320 -0.001 0.000 0.213 53 K C 0.731 177.375 176.600 0.072 0.000 1.113 53 K CA -0.582 55.761 56.287 0.093 0.000 1.145 53 K CB 1.186 33.723 32.500 0.062 0.000 0.948 53 K HN 0.346 nan 8.250 nan 0.000 0.464 54 G N 0.712 109.564 108.800 0.086 0.000 2.537 54 G HA2 0.295 4.255 3.960 -0.001 0.000 0.273 54 G HA3 0.295 4.255 3.960 -0.001 0.000 0.273 54 G C -0.188 174.600 174.900 -0.186 0.000 1.189 54 G CA -0.631 44.408 45.100 -0.101 0.000 0.881 54 G HN 0.111 nan 8.290 nan 0.000 0.535 55 I N 0.907 121.280 120.570 -0.328 0.000 2.325 55 I HA 0.312 4.481 4.170 -0.001 0.000 0.291 55 I C -0.703 175.141 176.117 -0.456 0.000 1.019 55 I CA -0.621 60.536 61.300 -0.239 0.000 1.302 55 I CB 0.294 38.201 38.000 -0.154 0.000 1.401 55 I HN 0.303 nan 8.210 nan 0.000 0.485 56 Y N 4.358 124.667 120.300 0.014 0.000 2.598 56 Y HA 0.448 4.998 4.550 -0.001 0.000 0.340 56 Y C 0.230 176.086 175.900 -0.072 0.000 1.038 56 Y CA -1.014 57.052 58.100 -0.057 0.000 1.100 56 Y CB 1.680 40.099 38.460 -0.068 0.000 1.281 56 Y HN 0.139 nan 8.280 nan 0.000 0.488 57 V N 1.872 121.782 119.914 -0.006 0.000 2.339 57 V HA 0.070 4.189 4.120 -0.001 0.000 0.261 57 V C 0.634 176.632 176.094 -0.160 0.000 1.058 57 V CA 0.144 62.433 62.300 -0.019 0.000 0.897 57 V CB 0.198 31.940 31.823 -0.135 0.000 1.052 57 V HN 1.072 nan 8.190 nan 0.000 0.480 58 T N 2.995 117.556 114.554 0.012 0.000 3.014 58 T HA 0.156 4.506 4.350 -0.001 0.000 0.263 58 T C 0.709 175.461 174.700 0.086 0.000 1.078 58 T CA 0.319 62.448 62.100 0.048 0.000 1.135 58 T CB 0.223 69.179 68.868 0.147 0.000 0.895 58 T HN 0.540 nan 8.240 nan 0.000 0.480 59 R N -0.534 120.026 120.500 0.099 0.000 2.692 59 R HA 0.721 5.060 4.340 -0.001 0.000 0.269 59 R C -2.088 174.291 176.300 0.132 0.000 1.030 59 R CA -0.725 55.436 56.100 0.102 0.000 0.882 59 R CB 2.435 32.791 30.300 0.093 0.000 1.250 59 R HN 0.030 nan 8.270 nan 0.000 0.465 60 V N 1.076 121.052 119.914 0.104 0.000 2.623 60 V HA 0.381 4.501 4.120 -0.001 0.000 0.304 60 V C -0.255 175.891 176.094 0.086 0.000 1.054 60 V CA -0.961 61.408 62.300 0.116 0.000 0.882 60 V CB 2.094 33.956 31.823 0.066 0.000 1.002 60 V HN 0.845 nan 8.190 nan 0.000 0.424 61 S N 2.489 118.244 115.700 0.091 0.000 2.563 61 S HA 0.058 4.527 4.470 -0.001 0.000 0.284 61 S C 0.374 175.005 174.600 0.052 0.000 1.331 61 S CA 0.046 58.284 58.200 0.063 0.000 1.047 61 S CB 0.398 63.635 63.200 0.061 0.000 0.859 61 S HN 0.840 nan 8.310 nan 0.000 0.514 62 E N 0.954 121.178 120.200 0.040 0.000 1.791 62 E HA 0.396 4.745 4.350 -0.001 0.000 0.263 62 E C 0.934 177.552 176.600 0.030 0.000 1.213 62 E CA 0.694 57.113 56.400 0.033 0.000 0.991 62 E CB -0.756 28.961 29.700 0.028 0.000 1.068 62 E HN 0.845 nan 8.360 nan 0.000 0.417 63 G N 2.554 111.373 108.800 0.031 0.000 2.184 63 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.206 63 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.206 63 G C 0.614 175.536 174.900 0.035 0.000 0.995 63 G CA -0.357 44.760 45.100 0.029 0.000 0.651 63 G HN 0.802 nan 8.290 nan 0.000 0.511 64 G N 0.665 109.492 108.800 0.046 0.000 2.636 64 G HA2 0.506 4.466 3.960 -0.001 0.000 0.246 64 G HA3 0.506 4.466 3.960 -0.001 0.000 0.246 64 G C -0.133 174.806 174.900 0.065 0.000 1.216 64 G CA -0.044 45.090 45.100 0.058 0.000 0.854 64 G HN 0.127 nan 8.290 nan 0.000 0.572 65 P HA -0.193 nan 4.420 nan 0.000 0.222 65 P C 1.613 178.962 177.300 0.082 0.000 1.142 65 P CA 1.702 64.853 63.100 0.085 0.000 0.788 65 P CB 0.187 31.947 31.700 0.100 0.000 0.767 66 A N 1.019 123.897 122.820 0.098 0.000 1.821 66 A HA -0.185 4.134 4.320 -0.001 0.000 0.215 66 A C 2.443 180.028 177.584 0.001 0.000 1.214 66 A CA 1.589 53.662 52.037 0.059 0.000 0.608 66 A CB -1.575 17.514 19.000 0.148 0.000 0.862 66 A HN 0.164 nan 8.150 nan 0.000 0.448 67 E N -0.392 119.820 120.200 0.020 0.000 2.147 67 E HA -0.227 4.122 4.350 -0.001 0.000 0.199 67 E C 1.867 178.471 176.600 0.005 0.000 1.005 67 E CA 1.535 57.938 56.400 0.006 0.000 0.810 67 E CB -0.189 29.524 29.700 0.022 0.000 0.736 67 E HN 0.494 nan 8.360 nan 0.000 0.460 68 I N 1.188 121.769 120.570 0.019 0.000 2.090 68 I HA -0.234 3.936 4.170 -0.001 0.000 0.236 68 I C 2.643 178.770 176.117 0.017 0.000 1.064 68 I CA 1.409 62.721 61.300 0.021 0.000 1.324 68 I CB -1.689 36.331 38.000 0.034 0.000 1.044 68 I HN 0.140 nan 8.210 nan 0.000 0.399 69 A N -0.131 122.703 122.820 0.024 0.000 2.186 69 A HA 0.002 4.322 4.320 -0.001 0.000 0.219 69 A C 1.968 179.545 177.584 -0.012 0.000 1.159 69 A CA 1.769 53.817 52.037 0.019 0.000 0.680 69 A CB -0.821 18.192 19.000 0.022 0.000 0.787 69 A HN 0.750 nan 8.150 nan 0.000 0.467 70 G N -2.845 105.940 108.800 -0.025 0.000 2.205 70 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.180 70 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.180 70 G C 0.025 174.887 174.900 -0.065 0.000 1.004 70 G CA -0.017 45.061 45.100 -0.036 0.000 0.670 70 G HN 0.500 nan 8.290 nan 0.000 0.496 71 L N 1.803 122.966 121.223 -0.100 0.000 2.462 71 L HA 0.479 4.819 4.340 -0.001 0.000 0.272 71 L C 0.261 177.056 176.870 -0.126 0.000 1.166 71 L CA 0.842 55.583 54.840 -0.165 0.000 0.880 71 L CB 0.473 42.353 42.059 -0.298 0.000 1.142 71 L HN 0.466 nan 8.230 nan 0.000 0.473 72 Q N 4.188 123.917 119.800 -0.118 0.000 2.399 72 Q HA 0.500 4.839 4.340 -0.001 0.000 0.276 72 Q C -0.465 175.471 176.000 -0.106 0.000 1.098 72 Q CA -0.994 54.763 55.803 -0.077 0.000 0.827 72 Q CB 2.683 31.396 28.738 -0.041 0.000 1.386 72 Q HN 0.549 nan 8.270 nan 0.000 0.443 73 I N 1.174 121.697 120.570 -0.079 0.000 2.710 73 I HA 0.021 4.190 4.170 -0.001 0.000 0.286 73 I C 1.103 177.058 176.117 -0.270 0.000 1.181 73 I CA 1.290 62.494 61.300 -0.159 0.000 1.430 73 I CB 0.138 38.119 38.000 -0.031 0.000 1.367 73 I HN 1.046 nan 8.210 nan 0.000 0.577 74 G N 3.804 112.195 108.800 -0.682 0.000 2.131 74 G HA2 -0.185 3.775 3.960 -0.001 0.000 0.223 74 G HA3 -0.185 3.775 3.960 -0.001 0.000 0.223 74 G C -0.135 174.715 174.900 -0.084 0.000 0.990 74 G CA -0.523 44.172 45.100 -0.674 0.000 0.671 74 G HN 0.631 nan 8.290 nan 0.000 0.521 75 D N 0.082 120.442 120.400 -0.066 0.000 2.313 75 D HA 0.380 5.020 4.640 -0.001 0.000 0.247 75 D C 0.401 176.757 176.300 0.094 0.000 1.094 75 D CA 0.029 54.038 54.000 0.015 0.000 0.925 75 D CB 1.173 41.922 40.800 -0.085 0.000 1.188 75 D HN 0.263 nan 8.370 nan 0.000 0.430 76 K N 2.176 122.594 120.400 0.031 0.000 2.299 76 K HA 0.284 4.604 4.320 -0.001 0.000 0.268 76 K C -0.319 176.164 176.600 -0.196 0.000 1.075 76 K CA -0.512 55.649 56.287 -0.210 0.000 0.936 76 K CB 0.135 32.583 32.500 -0.086 0.000 1.228 76 K HN 0.366 nan 8.250 nan 0.000 0.454 77 I N 6.548 126.981 120.570 -0.229 0.000 2.471 77 I HA -0.033 4.136 4.170 -0.001 0.000 0.294 77 I C 0.889 176.930 176.117 -0.128 0.000 1.123 77 I CA 0.151 61.367 61.300 -0.140 0.000 1.336 77 I CB 0.435 38.378 38.000 -0.095 0.000 1.430 77 I HN 0.660 nan 8.210 nan 0.000 0.533 78 M N 4.212 123.758 119.600 -0.090 0.000 2.509 78 M HA 0.093 4.572 4.480 -0.001 0.000 0.250 78 M C 0.482 176.765 176.300 -0.027 0.000 1.132 78 M CA 0.752 56.014 55.300 -0.063 0.000 1.080 78 M CB 0.167 32.738 32.600 -0.048 0.000 1.408 78 M HN 0.569 nan 8.290 nan 0.000 0.484 79 Q N 0.463 120.251 119.800 -0.020 0.000 2.430 79 Q HA 0.321 4.660 4.340 -0.001 0.000 0.253 79 Q C -2.004 174.011 176.000 0.024 0.000 0.945 79 Q CA -0.364 55.447 55.803 0.014 0.000 0.964 79 Q CB 2.015 30.746 28.738 -0.013 0.000 1.460 79 Q HN -0.008 nan 8.270 nan 0.000 0.428 80 V N 5.147 125.119 119.914 0.096 0.000 2.275 80 V HA 0.379 4.498 4.120 -0.001 0.000 0.272 80 V C -0.206 176.001 176.094 0.187 0.000 1.028 80 V CA -0.511 61.859 62.300 0.117 0.000 0.810 80 V CB 0.820 32.724 31.823 0.135 0.000 1.043 80 V HN 0.956 nan 8.190 nan 0.000 0.453 81 N N 4.210 122.928 118.700 0.030 0.000 2.725 81 N HA -0.162 4.578 4.740 -0.001 0.000 0.256 81 N C 1.127 176.337 175.510 -0.499 0.000 1.087 81 N CA 1.089 54.081 53.050 -0.098 0.000 0.690 81 N CB -0.872 37.668 38.487 0.089 0.000 0.891 81 N HN 1.365 nan 8.380 nan 0.000 0.553 82 G N -0.999 107.570 108.800 -0.385 0.000 2.212 82 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.267 82 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.267 82 G C -0.082 174.465 174.900 -0.589 0.000 1.002 82 G CA 0.799 45.590 45.100 -0.516 0.000 0.729 82 G HN 0.544 nan 8.290 nan 0.000 0.517 83 W N 0.035 121.321 121.300 -0.023 0.000 2.361 83 W HA 0.524 5.184 4.660 -0.000 0.000 0.314 83 W C -0.069 176.434 176.519 -0.028 0.000 1.041 83 W CA -1.362 55.969 57.345 -0.023 0.000 1.241 83 W CB 1.049 30.496 29.460 -0.023 0.000 1.279 83 W HN 0.063 nan 8.180 nan 0.000 0.436 84 D N 3.758 124.280 120.400 0.203 0.000 2.380 84 D HA -0.005 4.635 4.640 -0.001 0.000 0.270 84 D C 0.933 177.283 176.300 0.083 0.000 1.363 84 D CA 0.519 54.579 54.000 0.099 0.000 1.057 84 D CB 0.624 41.469 40.800 0.074 0.000 1.096 84 D HN 0.188 nan 8.370 nan 0.000 0.524 85 M N 2.122 121.755 119.600 0.055 0.000 2.633 85 M HA -0.009 4.470 4.480 -0.001 0.000 0.226 85 M C 1.558 177.848 176.300 -0.017 0.000 1.137 85 M CA 0.352 55.663 55.300 0.018 0.000 1.020 85 M CB -1.043 31.559 32.600 0.003 0.000 1.675 85 M HN 0.309 nan 8.290 nan 0.000 0.500 86 T N -2.693 111.856 114.554 -0.009 0.000 3.118 86 T HA 0.073 4.422 4.350 -0.001 0.000 0.260 86 T C 1.050 175.745 174.700 -0.008 0.000 1.139 86 T CA 0.585 62.673 62.100 -0.021 0.000 1.085 86 T CB 0.182 69.044 68.868 -0.011 0.000 0.934 86 T HN 0.212 nan 8.240 nan 0.000 0.518 87 M N 2.030 121.631 119.600 0.001 0.000 4.590 87 M HA 0.336 4.815 4.480 -0.001 0.000 0.545 87 M C -0.614 175.690 176.300 0.006 0.000 2.120 87 M CA -0.625 54.679 55.300 0.007 0.000 0.513 87 M CB 1.241 33.849 32.600 0.012 0.000 1.450 87 M HN 0.219 nan 8.290 nan 0.000 0.599 88 V N -1.519 118.395 119.914 0.000 0.000 3.096 88 V HA 0.917 5.037 4.120 -0.001 0.000 0.319 88 V C 0.415 176.513 176.094 0.006 0.000 1.103 88 V CA -0.537 61.761 62.300 -0.004 0.000 1.016 88 V CB 1.407 33.220 31.823 -0.016 0.000 1.090 88 V HN 0.520 nan 8.190 nan 0.000 0.449 89 T N -1.548 113.012 114.554 0.009 0.000 2.874 89 T HA 0.308 4.657 4.350 -0.001 0.000 0.281 89 T C 0.882 175.614 174.700 0.053 0.000 0.994 89 T CA 0.712 62.836 62.100 0.040 0.000 1.015 89 T CB 0.783 69.672 68.868 0.036 0.000 1.028 89 T HN 0.959 nan 8.240 nan 0.000 0.523 90 H N 0.628 119.697 119.070 -0.001 0.000 2.265 90 H HA -0.159 4.396 4.556 -0.001 0.000 0.293 90 H C 1.607 176.928 175.328 -0.012 0.000 1.089 90 H CA 2.662 58.711 56.048 0.000 0.000 1.244 90 H CB -0.331 29.434 29.762 0.005 0.000 1.355 90 H HN 0.789 nan 8.280 nan 0.000 0.485 91 D N -0.536 119.942 120.400 0.130 0.000 2.178 91 D HA -0.121 4.518 4.640 -0.001 0.000 0.201 91 D C 2.207 178.496 176.300 -0.019 0.000 0.980 91 D CA 0.994 55.024 54.000 0.051 0.000 0.842 91 D CB -0.082 40.749 40.800 0.053 0.000 0.948 91 D HN 0.531 nan 8.370 nan 0.000 0.472 92 Q N -0.483 119.301 119.800 -0.026 0.000 2.170 92 Q HA -0.070 4.270 4.340 -0.001 0.000 0.203 92 Q C 1.992 177.947 176.000 -0.075 0.000 0.976 92 Q CA 1.364 57.133 55.803 -0.057 0.000 0.858 92 Q CB 0.001 28.709 28.738 -0.050 0.000 0.907 92 Q HN 0.270 nan 8.270 nan 0.000 0.433 93 A N 0.519 123.293 122.820 -0.077 0.000 1.935 93 A HA -0.065 4.254 4.320 -0.001 0.000 0.214 93 A C 1.925 179.452 177.584 -0.094 0.000 1.178 93 A CA 0.639 52.627 52.037 -0.081 0.000 0.640 93 A CB -0.204 18.738 19.000 -0.097 0.000 0.825 93 A HN 0.142 nan 8.150 nan 0.000 0.447 94 R N 0.182 120.605 120.500 -0.130 0.000 2.148 94 R HA -0.101 4.239 4.340 -0.001 0.000 0.223 94 R C 2.123 178.377 176.300 -0.077 0.000 1.088 94 R CA 1.580 57.607 56.100 -0.122 0.000 0.985 94 R CB -0.143 30.090 30.300 -0.113 0.000 0.880 94 R HN 0.595 nan 8.270 nan 0.000 0.451 95 K N 0.466 120.826 120.400 -0.067 0.000 2.007 95 K HA -0.119 4.200 4.320 -0.001 0.000 0.206 95 K C 1.917 178.480 176.600 -0.061 0.000 1.047 95 K CA 1.136 57.386 56.287 -0.062 0.000 0.937 95 K CB -0.059 32.398 32.500 -0.070 0.000 0.718 95 K HN 0.059 nan 8.250 nan 0.000 0.438 96 R N 0.586 121.043 120.500 -0.072 0.000 2.159 96 R HA -0.076 4.264 4.340 -0.001 0.000 0.237 96 R C 2.366 178.670 176.300 0.006 0.000 1.131 96 R CA 1.192 57.263 56.100 -0.049 0.000 0.982 96 R CB -0.262 30.006 30.300 -0.055 0.000 0.868 96 R HN 0.310 nan 8.270 nan 0.000 0.453 97 L N -0.143 121.076 121.223 -0.006 0.000 2.049 97 L HA -0.082 4.257 4.340 -0.001 0.000 0.203 97 L C 1.974 178.834 176.870 -0.016 0.000 1.074 97 L CA 1.515 56.359 54.840 0.007 0.000 0.749 97 L CB -0.393 41.651 42.059 -0.025 0.000 0.907 97 L HN 0.273 nan 8.230 nan 0.000 0.439 98 T N -2.858 111.670 114.554 -0.043 0.000 3.278 98 T HA 0.099 4.448 4.350 -0.001 0.000 0.251 98 T C 0.595 175.279 174.700 -0.027 0.000 1.039 98 T CA -0.438 61.636 62.100 -0.044 0.000 0.935 98 T CB -0.257 68.574 68.868 -0.061 0.000 1.034 98 T HN -0.080 nan 8.240 nan 0.000 0.575 99 K N 1.776 122.166 120.400 -0.016 0.000 2.484 99 K HA 0.194 4.514 4.320 -0.001 0.000 0.280 99 K C 1.127 177.725 176.600 -0.005 0.000 1.013 99 K CA -0.034 56.247 56.287 -0.011 0.000 1.029 99 K CB 0.871 33.370 32.500 -0.002 0.000 0.902 99 K HN 0.216 nan 8.250 nan 0.000 0.481 100 R N 1.115 121.612 120.500 -0.006 0.000 2.070 100 R HA -0.129 4.210 4.340 -0.001 0.000 0.233 100 R C 2.034 178.337 176.300 0.005 0.000 1.137 100 R CA 2.094 58.193 56.100 -0.002 0.000 0.945 100 R CB -0.334 29.964 30.300 -0.003 0.000 0.845 100 R HN 0.780 nan 8.270 nan 0.000 0.430 101 S N 0.330 116.033 115.700 0.006 0.000 2.584 101 S HA -0.072 4.397 4.470 -0.001 0.000 0.240 101 S C -0.198 174.411 174.600 0.016 0.000 0.975 101 S CA 0.564 58.770 58.200 0.011 0.000 0.949 101 S CB -0.353 62.854 63.200 0.011 0.000 0.761 101 S HN 0.280 nan 8.310 nan 0.000 0.536 102 E N 0.851 121.060 120.200 0.015 0.000 2.141 102 E HA 0.265 4.615 4.350 -0.001 0.000 0.259 102 E C -0.489 176.119 176.600 0.013 0.000 0.883 102 E CA -0.307 56.103 56.400 0.017 0.000 0.744 102 E CB 1.237 30.950 29.700 0.022 0.000 1.150 102 E HN 0.475 nan 8.360 nan 0.000 0.420 103 E N 1.081 121.291 120.200 0.017 0.000 2.489 103 E HA 0.053 4.403 4.350 -0.001 0.000 0.193 103 E C -0.086 176.516 176.600 0.004 0.000 1.057 103 E CA 0.194 56.609 56.400 0.026 0.000 0.866 103 E CB 0.571 30.299 29.700 0.046 0.000 0.916 103 E HN 0.111 nan 8.360 nan 0.000 0.500 104 V N 1.051 120.942 119.914 -0.039 0.000 2.733 104 V HA 0.298 4.418 4.120 -0.001 0.000 0.306 104 V C -0.893 175.143 176.094 -0.096 0.000 1.084 104 V CA -1.039 61.172 62.300 -0.149 0.000 0.905 104 V CB 2.154 33.844 31.823 -0.221 0.000 1.010 104 V HN -0.117 nan 8.190 nan 0.000 0.424 105 V N 5.655 125.511 119.914 -0.097 0.000 2.604 105 V HA 0.665 4.784 4.120 -0.001 0.000 0.305 105 V C -0.464 175.598 176.094 -0.052 0.000 1.043 105 V CA -0.579 61.703 62.300 -0.030 0.000 0.888 105 V CB 2.062 33.906 31.823 0.034 0.000 0.995 105 V HN 0.918 nan 8.190 nan 0.000 0.429 106 R N 5.568 126.048 120.500 -0.032 0.000 2.288 106 R HA 0.562 4.902 4.340 -0.001 0.000 0.326 106 R C -1.544 174.737 176.300 -0.032 0.000 0.959 106 R CA -0.682 55.389 56.100 -0.047 0.000 0.834 106 R CB 1.450 31.714 30.300 -0.060 0.000 1.157 106 R HN 0.497 nan 8.270 nan 0.000 0.470 107 L N 3.555 124.751 121.223 -0.046 0.000 2.309 107 L HA 0.387 4.727 4.340 -0.001 0.000 0.282 107 L C -0.445 176.387 176.870 -0.064 0.000 1.036 107 L CA -0.404 54.406 54.840 -0.051 0.000 0.806 107 L CB 1.540 43.546 42.059 -0.089 0.000 1.220 107 L HN 0.439 nan 8.230 nan 0.000 0.429 108 L N 5.810 126.999 121.223 -0.056 0.000 2.280 108 L HA 0.662 5.001 4.340 -0.001 0.000 0.287 108 L C -0.467 176.365 176.870 -0.063 0.000 1.023 108 L CA -0.352 54.454 54.840 -0.056 0.000 0.819 108 L CB 1.276 43.305 42.059 -0.049 0.000 1.212 108 L HN 0.551 nan 8.230 nan 0.000 0.420 109 V N 2.466 122.342 119.914 -0.064 0.000 3.221 109 V HA 0.858 4.978 4.120 -0.001 0.000 0.305 109 V C -0.386 175.685 176.094 -0.038 0.000 1.263 109 V CA -0.494 61.766 62.300 -0.065 0.000 1.048 109 V CB 1.825 33.597 31.823 -0.085 0.000 1.203 109 V HN 0.845 nan 8.190 nan 0.000 0.476 110 T N 0.095 114.637 114.554 -0.021 0.000 3.128 110 T HA 0.646 4.996 4.350 -0.001 0.000 0.363 110 T C -1.168 173.551 174.700 0.032 0.000 1.610 110 T CA -0.218 61.885 62.100 0.005 0.000 1.126 110 T CB 1.381 70.257 68.868 0.014 0.000 1.416 110 T HN 1.481 nan 8.240 nan 0.000 0.480 111 R N 0.000 120.519 120.500 0.032 0.000 2.786 111 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 111 R CA 0.000 56.128 56.100 0.047 0.000 0.921 111 R CB 0.000 30.320 30.300 0.033 0.000 0.687 111 R HN 0.000 nan 8.270 nan 0.000 0.535