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 1trr_1_J DATA FIRST_RESID 2 DATA SEQUENCE AQQSPYSAAM AEQRHEEWLR FVDLLKNAYQ NDLHLPLLNL MLTPDEREAL DATA SEQUENCE GTRVRIVEEL LRGEMSQREL KNELGAGIAT ITRGSNSLKA APVELRQWLE DATA SEQUENCE EVLLK 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.565 177.584 -0.032 0.000 1.274 2 A CA 0.000 52.020 52.037 -0.028 0.000 0.836 2 A CB 0.000 18.987 19.000 -0.021 0.000 0.831 3 Q N 0.467 120.244 119.800 -0.040 0.000 2.824 3 Q HA 0.454 4.794 4.340 -0.000 0.000 0.371 3 Q C 0.031 175.998 176.000 -0.055 0.000 1.071 3 Q CA -0.300 55.480 55.803 -0.039 0.000 1.064 3 Q CB 0.858 29.578 28.738 -0.031 0.000 1.332 3 Q HN 0.495 nan 8.270 nan 0.000 0.445 4 Q N 0.521 120.283 119.800 -0.062 0.000 2.470 4 Q HA -0.168 4.172 4.340 -0.000 0.000 0.290 4 Q C -0.789 175.128 176.000 -0.139 0.000 1.353 4 Q CA 0.695 56.449 55.803 -0.082 0.000 0.787 4 Q CB -2.031 26.669 28.738 -0.064 0.000 1.158 4 Q HN 0.640 nan 8.270 nan 0.000 0.426 5 S N -0.164 115.438 115.700 -0.163 0.000 3.723 5 S HA 0.014 4.484 4.470 -0.000 0.000 0.440 5 S C -1.113 173.158 174.600 -0.549 0.000 0.901 5 S CA -0.002 58.019 58.200 -0.298 0.000 1.831 5 S CB 0.339 63.384 63.200 -0.259 0.000 1.036 5 S HN 0.491 nan 8.310 nan 0.000 0.614 6 P HA 0.226 nan 4.420 nan 0.000 0.251 6 P C 0.156 177.163 177.300 -0.488 0.000 1.198 6 P CA 0.024 62.854 63.100 -0.451 0.000 0.847 6 P CB -0.160 31.425 31.700 -0.191 0.000 1.082 7 Y N -1.178 119.111 120.300 -0.019 0.000 4.899 7 Y HA -0.250 4.300 4.550 -0.000 0.000 0.241 7 Y C 0.569 176.458 175.900 -0.018 0.000 0.976 7 Y CA 0.224 58.311 58.100 -0.022 0.000 1.952 7 Y CB -3.411 35.037 38.460 -0.020 0.000 1.496 7 Y HN 0.116 nan 8.280 nan 0.000 0.545 8 S N 0.628 116.342 115.700 0.024 0.000 2.589 8 S HA 0.442 4.912 4.470 -0.000 0.000 0.306 8 S C 1.503 176.117 174.600 0.023 0.000 1.221 8 S CA -0.010 58.199 58.200 0.014 0.000 1.159 8 S CB 1.396 64.582 63.200 -0.023 0.000 0.990 8 S HN 0.657 nan 8.310 nan 0.000 0.514 9 A N 4.816 127.654 122.820 0.031 0.000 1.997 9 A HA -0.003 4.317 4.320 -0.000 0.000 0.221 9 A C 2.407 180.001 177.584 0.017 0.000 1.172 9 A CA 2.022 54.072 52.037 0.021 0.000 0.645 9 A CB -1.649 17.362 19.000 0.019 0.000 0.813 9 A HN 1.561 nan 8.150 nan 0.000 0.454 10 A N -1.391 121.437 122.820 0.014 0.000 2.182 10 A HA -0.276 4.044 4.320 -0.000 0.000 0.235 10 A C 1.826 179.419 177.584 0.016 0.000 1.757 10 A CA 2.811 54.855 52.037 0.011 0.000 0.923 10 A CB -0.453 18.549 19.000 0.003 0.000 0.784 10 A HN 0.677 nan 8.150 nan 0.000 0.514 11 M N -1.054 118.555 119.600 0.015 0.000 2.496 11 M HA 0.492 4.972 4.480 -0.000 0.000 0.330 11 M C 1.355 177.678 176.300 0.037 0.000 1.133 11 M CA 0.034 55.350 55.300 0.026 0.000 0.964 11 M CB -0.588 32.025 32.600 0.022 0.000 1.401 11 M HN 0.514 nan 8.290 nan 0.000 0.520 12 A N -0.245 122.593 122.820 0.029 0.000 2.259 12 A HA -0.072 4.248 4.320 -0.000 0.000 0.212 12 A C 1.730 179.360 177.584 0.077 0.000 1.178 12 A CA 1.339 53.397 52.037 0.035 0.000 0.734 12 A CB -0.423 18.581 19.000 0.006 0.000 0.774 12 A HN 0.547 nan 8.150 nan 0.000 0.481 13 E N -0.921 119.333 120.200 0.089 0.000 2.102 13 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 13 E C 2.122 178.829 176.600 0.177 0.000 0.971 13 E CA 0.938 57.430 56.400 0.153 0.000 0.821 13 E CB -0.216 29.548 29.700 0.107 0.000 0.777 13 E HN 0.762 nan 8.360 nan 0.000 0.460 14 Q N 1.168 121.036 119.800 0.114 0.000 1.942 14 Q HA -0.175 4.165 4.340 -0.000 0.000 0.203 14 Q C 2.113 178.186 176.000 0.121 0.000 0.987 14 Q CA 1.442 57.302 55.803 0.095 0.000 0.844 14 Q CB -0.013 28.763 28.738 0.063 0.000 0.911 14 Q HN 0.109 nan 8.270 nan 0.000 0.423 15 R N -0.496 120.075 120.500 0.118 0.000 2.170 15 R HA -0.199 4.141 4.340 -0.000 0.000 0.242 15 R C 2.405 178.839 176.300 0.223 0.000 1.145 15 R CA 1.520 57.699 56.100 0.133 0.000 0.984 15 R CB -0.540 29.813 30.300 0.088 0.000 0.869 15 R HN 0.556 nan 8.270 nan 0.000 0.455 16 H N 0.521 119.667 119.070 0.126 0.000 2.395 16 H HA -0.065 4.491 4.556 -0.000 0.000 0.299 16 H C 1.243 176.713 175.328 0.238 0.000 1.070 16 H CA 1.178 57.342 56.048 0.193 0.000 1.356 16 H CB 0.500 30.342 29.762 0.133 0.000 1.401 16 H HN 0.078 nan 8.280 nan 0.000 0.524 17 E N 0.626 120.882 120.200 0.092 0.000 2.208 17 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 17 E C 2.161 178.772 176.600 0.018 0.000 0.988 17 E CA 0.781 57.177 56.400 -0.007 0.000 0.828 17 E CB 0.060 29.781 29.700 0.034 0.000 0.763 17 E HN 0.630 nan 8.360 nan 0.000 0.478 18 E N -0.133 120.121 120.200 0.090 0.000 2.047 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 18 E C 1.897 178.588 176.600 0.151 0.000 0.987 18 E CA 0.785 57.246 56.400 0.102 0.000 0.799 18 E CB -0.438 29.331 29.700 0.116 0.000 0.752 18 E HN 0.458 nan 8.360 nan 0.000 0.449 19 W N 2.362 123.673 121.300 0.020 0.000 2.338 19 W HA -0.202 4.458 4.660 -0.000 0.000 0.304 19 W C 1.576 178.137 176.519 0.071 0.000 1.212 19 W CA 1.073 58.452 57.345 0.056 0.000 1.264 19 W CB -0.220 29.267 29.460 0.045 0.000 1.142 19 W HN 0.030 nan 8.180 nan 0.000 0.512 20 L N 0.626 121.648 121.223 -0.334 0.000 2.191 20 L HA -0.174 4.166 4.340 -0.000 0.000 0.212 20 L C 2.870 179.557 176.870 -0.305 0.000 1.103 20 L CA 1.228 55.798 54.840 -0.449 0.000 0.769 20 L CB -0.896 40.991 42.059 -0.287 0.000 0.908 20 L HN -0.028 nan 8.230 nan 0.000 0.438 21 R N -0.365 120.039 120.500 -0.160 0.000 2.096 21 R HA -0.198 4.142 4.340 -0.000 0.000 0.235 21 R C 2.312 178.542 176.300 -0.117 0.000 1.127 21 R CA 1.536 57.577 56.100 -0.099 0.000 0.968 21 R CB -0.226 30.062 30.300 -0.019 0.000 0.861 21 R HN 0.218 nan 8.270 nan 0.000 0.440 22 F N 0.549 120.349 119.950 -0.250 0.000 2.084 22 F HA -0.183 4.344 4.527 -0.000 0.000 0.296 22 F C 1.931 177.527 175.800 -0.340 0.000 1.111 22 F CA 1.352 59.203 58.000 -0.248 0.000 1.224 22 F CB -0.604 38.267 39.000 -0.214 0.000 0.991 22 F HN -0.250 nan 8.300 nan 0.000 0.471 23 V N 0.925 120.430 119.914 -0.681 0.000 2.278 23 V HA -0.371 3.749 4.120 -0.000 0.000 0.251 23 V C 2.146 177.963 176.094 -0.462 0.000 1.062 23 V CA 2.399 64.302 62.300 -0.662 0.000 1.038 23 V CB -0.789 30.652 31.823 -0.636 0.000 0.646 23 V HN 0.337 nan 8.190 nan 0.000 0.447 24 D N -0.545 119.644 120.400 -0.351 0.000 2.117 24 D HA -0.126 4.514 4.640 -0.000 0.000 0.198 24 D C 1.927 178.090 176.300 -0.228 0.000 0.982 24 D CA 1.045 54.904 54.000 -0.236 0.000 0.828 24 D CB -0.373 40.323 40.800 -0.172 0.000 0.967 24 D HN 0.350 nan 8.370 nan 0.000 0.464 25 L N 0.518 121.582 121.223 -0.266 0.000 2.012 25 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 25 L C 2.078 178.784 176.870 -0.273 0.000 1.073 25 L CA 1.285 55.988 54.840 -0.227 0.000 0.748 25 L CB -0.609 41.330 42.059 -0.200 0.000 0.891 25 L HN 0.018 nan 8.230 nan 0.000 0.431 26 L N -0.185 120.757 121.223 -0.469 0.000 2.131 26 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 26 L C 2.533 179.325 176.870 -0.129 0.000 1.092 26 L CA 2.019 56.624 54.840 -0.393 0.000 0.759 26 L CB -0.845 40.847 42.059 -0.612 0.000 0.903 26 L HN 0.409 nan 8.230 nan 0.000 0.435 27 K N -0.671 119.655 120.400 -0.124 0.000 2.032 27 K HA -0.225 4.095 4.320 -0.000 0.000 0.209 27 K C 1.904 178.506 176.600 0.003 0.000 1.048 27 K CA 1.913 58.184 56.287 -0.026 0.000 0.927 27 K CB -0.099 32.345 32.500 -0.095 0.000 0.712 27 K HN 0.344 nan 8.250 nan 0.000 0.441 28 N N 0.592 119.263 118.700 -0.049 0.000 2.084 28 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 28 N C 1.621 177.126 175.510 -0.008 0.000 1.030 28 N CA 1.490 54.522 53.050 -0.030 0.000 0.849 28 N CB -0.558 37.898 38.487 -0.053 0.000 1.012 28 N HN 0.349 nan 8.380 nan 0.000 0.423 29 A N 0.280 123.073 122.820 -0.045 0.000 1.873 29 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 29 A C 1.983 179.581 177.584 0.024 0.000 1.193 29 A CA 1.496 53.502 52.037 -0.053 0.000 0.629 29 A CB -1.261 17.655 19.000 -0.139 0.000 0.826 29 A HN 0.358 nan 8.150 nan 0.000 0.447 30 Y N 0.357 120.672 120.300 0.025 0.000 2.165 30 Y HA -0.256 4.294 4.550 -0.000 0.000 0.286 30 Y C 2.807 178.719 175.900 0.021 0.000 1.155 30 Y CA 1.990 60.077 58.100 -0.023 0.000 1.164 30 Y CB -0.420 37.926 38.460 -0.190 0.000 0.978 30 Y HN 0.462 nan 8.280 nan 0.000 0.513 31 Q N -0.586 119.303 119.800 0.148 0.000 2.226 31 Q HA -0.145 4.195 4.340 -0.000 0.000 0.204 31 Q C 1.020 177.063 176.000 0.072 0.000 0.975 31 Q CA 1.131 56.984 55.803 0.083 0.000 0.866 31 Q CB -0.145 28.615 28.738 0.038 0.000 0.915 31 Q HN 0.557 nan 8.270 nan 0.000 0.440 32 N N 0.417 119.159 118.700 0.069 0.000 2.203 32 N HA -0.009 4.731 4.740 -0.000 0.000 0.207 32 N C -0.663 174.880 175.510 0.055 0.000 1.130 32 N CA 0.162 53.238 53.050 0.044 0.000 0.861 32 N CB 0.736 39.231 38.487 0.014 0.000 1.005 32 N HN 0.099 nan 8.380 nan 0.000 0.507 33 D N 0.615 121.093 120.400 0.130 0.000 2.837 33 D HA -0.167 4.473 4.640 -0.000 0.000 0.230 33 D C 0.254 176.509 176.300 -0.075 0.000 1.152 33 D CA 0.538 54.615 54.000 0.129 0.000 0.736 33 D CB -1.043 39.805 40.800 0.081 0.000 1.084 33 D HN 0.367 nan 8.370 nan 0.000 0.429 34 L N -0.064 121.117 121.223 -0.070 0.000 3.014 34 L HA 0.117 4.457 4.340 -0.000 0.000 0.263 34 L C 1.898 178.640 176.870 -0.212 0.000 1.207 34 L CA -0.387 54.358 54.840 -0.157 0.000 1.017 34 L CB 0.069 42.080 42.059 -0.080 0.000 1.360 34 L HN 0.181 nan 8.230 nan 0.000 0.560 35 H N -2.322 116.594 119.070 -0.257 0.000 2.357 35 H HA -0.139 4.417 4.556 -0.000 0.000 0.301 35 H C 2.084 177.257 175.328 -0.258 0.000 1.082 35 H CA 0.893 56.682 56.048 -0.433 0.000 1.342 35 H CB -0.078 29.069 29.762 -1.026 0.000 1.389 35 H HN 0.086 nan 8.280 nan 0.000 0.511 36 L N 1.583 122.493 121.223 -0.523 0.000 1.970 36 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 36 L C -0.437 176.353 176.870 -0.134 0.000 1.071 36 L CA 1.778 56.470 54.840 -0.247 0.000 0.751 36 L CB -1.373 40.514 42.059 -0.288 0.000 0.889 36 L HN 0.336 nan 8.230 nan 0.000 0.432 37 P HA -0.160 nan 4.420 nan 0.000 0.219 37 P C 2.064 179.337 177.300 -0.045 0.000 1.150 37 P CA 1.004 64.059 63.100 -0.076 0.000 0.814 37 P CB -0.006 31.649 31.700 -0.075 0.000 0.787 38 L N -0.229 120.959 121.223 -0.058 0.000 2.046 38 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 38 L C 2.443 179.337 176.870 0.040 0.000 1.077 38 L CA 1.703 56.535 54.840 -0.014 0.000 0.747 38 L CB -1.377 40.656 42.059 -0.044 0.000 0.896 38 L HN -0.186 nan 8.230 nan 0.000 0.432 39 L N -0.451 120.790 121.223 0.029 0.000 2.291 39 L HA -0.120 4.220 4.340 -0.000 0.000 0.214 39 L C 1.908 178.816 176.870 0.064 0.000 1.120 39 L CA 0.483 55.375 54.840 0.086 0.000 0.799 39 L CB -0.598 41.514 42.059 0.087 0.000 0.925 39 L HN 0.357 nan 8.230 nan 0.000 0.446 40 N N -0.266 118.452 118.700 0.029 0.000 2.376 40 N HA -0.090 4.650 4.740 -0.000 0.000 0.177 40 N C 1.647 177.171 175.510 0.023 0.000 1.024 40 N CA 0.689 53.751 53.050 0.021 0.000 0.893 40 N CB 0.047 38.536 38.487 0.002 0.000 0.980 40 N HN 0.177 nan 8.380 nan 0.000 0.439 41 L N 0.097 121.336 121.223 0.027 0.000 2.095 41 L HA 0.136 4.476 4.340 -0.000 0.000 0.204 41 L C 1.736 178.631 176.870 0.041 0.000 1.080 41 L CA 1.387 56.244 54.840 0.029 0.000 0.759 41 L CB -0.307 41.769 42.059 0.027 0.000 0.914 41 L HN -0.027 nan 8.230 nan 0.000 0.439 42 M N -0.547 119.094 119.600 0.069 0.000 2.349 42 M HA 0.128 4.608 4.480 -0.000 0.000 0.266 42 M C 0.712 177.025 176.300 0.022 0.000 1.076 42 M CA 0.827 56.168 55.300 0.069 0.000 1.126 42 M CB -0.728 31.978 32.600 0.176 0.000 1.392 42 M HN 0.105 nan 8.290 nan 0.000 0.440 43 L N -0.185 121.060 121.223 0.036 0.000 2.313 43 L HA 0.400 4.740 4.340 -0.000 0.000 0.268 43 L C 0.676 177.557 176.870 0.018 0.000 1.010 43 L CA -0.816 54.036 54.840 0.020 0.000 0.814 43 L CB 1.767 43.852 42.059 0.043 0.000 1.304 43 L HN 0.101 nan 8.230 nan 0.000 0.441 44 T N -3.004 111.556 114.554 0.011 0.000 2.902 44 T HA 0.334 4.684 4.350 -0.000 0.000 0.280 44 T C -2.083 172.626 174.700 0.016 0.000 0.992 44 T CA -1.794 60.312 62.100 0.010 0.000 1.015 44 T CB 1.603 70.474 68.868 0.004 0.000 1.044 44 T HN 0.293 nan 8.240 nan 0.000 0.520 45 P HA -0.066 nan 4.420 nan 0.000 0.216 45 P C 0.948 178.258 177.300 0.018 0.000 1.153 45 P CA 1.092 64.202 63.100 0.016 0.000 0.858 45 P CB -0.031 31.676 31.700 0.013 0.000 0.789 46 D N -0.997 119.411 120.400 0.014 0.000 2.178 46 D HA -0.147 4.493 4.640 -0.000 0.000 0.201 46 D C 1.828 178.137 176.300 0.016 0.000 0.980 46 D CA 0.941 54.949 54.000 0.013 0.000 0.842 46 D CB -0.155 40.650 40.800 0.008 0.000 0.948 46 D HN 0.239 nan 8.370 nan 0.000 0.472 47 E N -0.324 119.886 120.200 0.016 0.000 2.107 47 E HA -0.086 4.264 4.350 -0.000 0.000 0.191 47 E C 2.244 178.865 176.600 0.034 0.000 0.982 47 E CA 0.421 56.833 56.400 0.020 0.000 0.809 47 E CB 0.104 29.813 29.700 0.015 0.000 0.756 47 E HN 0.235 nan 8.360 nan 0.000 0.459 48 R N 0.984 121.507 120.500 0.038 0.000 2.073 48 R HA -0.143 4.197 4.340 -0.000 0.000 0.234 48 R C 2.213 178.540 176.300 0.044 0.000 1.134 48 R CA 1.352 57.481 56.100 0.049 0.000 0.952 48 R CB -0.171 30.157 30.300 0.046 0.000 0.850 48 R HN 0.227 nan 8.270 nan 0.000 0.433 49 E N 0.462 120.682 120.200 0.033 0.000 2.051 49 E HA -0.160 4.189 4.350 -0.000 0.000 0.192 49 E C 2.065 178.683 176.600 0.029 0.000 0.991 49 E CA 1.111 57.529 56.400 0.029 0.000 0.799 49 E CB -0.134 29.579 29.700 0.022 0.000 0.748 49 E HN 0.343 nan 8.360 nan 0.000 0.449 50 A N 1.073 123.908 122.820 0.026 0.000 1.948 50 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 50 A C 2.162 179.766 177.584 0.032 0.000 1.177 50 A CA 1.192 53.244 52.037 0.024 0.000 0.636 50 A CB -0.630 18.382 19.000 0.019 0.000 0.815 50 A HN 0.154 nan 8.150 nan 0.000 0.449 51 L N -0.961 120.287 121.223 0.042 0.000 2.093 51 L HA -0.081 4.259 4.340 -0.000 0.000 0.208 51 L C 2.814 179.717 176.870 0.054 0.000 1.085 51 L CA 0.899 55.773 54.840 0.056 0.000 0.755 51 L CB -0.649 41.455 42.059 0.074 0.000 0.904 51 L HN 0.489 nan 8.230 nan 0.000 0.435 52 G N -0.842 107.987 108.800 0.048 0.000 2.421 52 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.216 52 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.216 52 G C 1.571 176.492 174.900 0.035 0.000 1.171 52 G CA 1.296 46.422 45.100 0.044 0.000 0.775 52 G HN 0.263 nan 8.290 nan 0.000 0.543 53 T N 0.633 115.204 114.554 0.030 0.000 2.788 53 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 53 T C 2.499 177.214 174.700 0.025 0.000 1.044 53 T CA 1.173 63.288 62.100 0.024 0.000 1.139 53 T CB -0.124 68.756 68.868 0.020 0.000 0.867 53 T HN 0.297 nan 8.240 nan 0.000 0.454 54 R N 0.809 121.327 120.500 0.031 0.000 2.092 54 R HA -0.030 4.310 4.340 -0.000 0.000 0.231 54 R C 2.708 179.029 176.300 0.035 0.000 1.119 54 R CA 1.366 57.485 56.100 0.032 0.000 0.970 54 R CB -0.797 29.526 30.300 0.038 0.000 0.864 54 R HN 0.447 nan 8.270 nan 0.000 0.440 55 V N -0.536 119.403 119.914 0.041 0.000 2.407 55 V HA -0.165 3.955 4.120 -0.000 0.000 0.248 55 V C 2.165 178.273 176.094 0.023 0.000 1.055 55 V CA 1.371 63.695 62.300 0.039 0.000 1.049 55 V CB -0.501 31.348 31.823 0.044 0.000 0.662 55 V HN 0.119 nan 8.190 nan 0.000 0.455 56 R N 0.353 120.865 120.500 0.020 0.000 2.073 56 R HA 0.099 4.439 4.340 -0.000 0.000 0.234 56 R C 2.332 178.638 176.300 0.010 0.000 1.134 56 R CA 1.959 58.066 56.100 0.012 0.000 0.952 56 R CB -0.799 29.508 30.300 0.012 0.000 0.850 56 R HN 0.568 nan 8.270 nan 0.000 0.433 57 I N 0.282 120.860 120.570 0.013 0.000 2.127 57 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 57 I C 2.371 178.495 176.117 0.011 0.000 1.075 57 I CA 1.236 62.543 61.300 0.012 0.000 1.334 57 I CB -0.315 37.693 38.000 0.014 0.000 1.040 57 I HN -0.089 nan 8.210 nan 0.000 0.405 58 V N 0.844 120.768 119.914 0.017 0.000 2.343 58 V HA -0.305 3.815 4.120 -0.000 0.000 0.247 58 V C 2.498 178.596 176.094 0.007 0.000 1.051 58 V CA 2.247 64.558 62.300 0.018 0.000 1.036 58 V CB -0.681 31.161 31.823 0.032 0.000 0.654 58 V HN 0.547 nan 8.190 nan 0.000 0.451 59 E N -0.029 120.170 120.200 -0.000 0.000 2.047 59 E HA -0.245 4.104 4.350 -0.000 0.000 0.191 59 E C 2.102 178.693 176.600 -0.015 0.000 0.987 59 E CA 1.375 57.765 56.400 -0.016 0.000 0.799 59 E CB -0.089 29.598 29.700 -0.021 0.000 0.752 59 E HN 0.566 nan 8.360 nan 0.000 0.449 60 E N 0.633 120.829 120.200 -0.007 0.000 2.150 60 E HA -0.119 4.230 4.350 -0.000 0.000 0.193 60 E C 2.312 178.909 176.600 -0.005 0.000 0.985 60 E CA 0.556 56.952 56.400 -0.007 0.000 0.814 60 E CB -0.096 29.602 29.700 -0.003 0.000 0.752 60 E HN 0.425 nan 8.360 nan 0.000 0.466 61 L N 0.253 121.475 121.223 -0.001 0.000 2.109 61 L HA -0.104 4.236 4.340 -0.000 0.000 0.207 61 L C 2.509 179.378 176.870 -0.001 0.000 1.086 61 L CA 0.612 55.452 54.840 0.001 0.000 0.760 61 L CB -0.305 41.757 42.059 0.005 0.000 0.910 61 L HN 0.105 nan 8.230 nan 0.000 0.437 62 L N -0.612 120.609 121.223 -0.004 0.000 2.056 62 L HA -0.200 4.140 4.340 -0.000 0.000 0.207 62 L C 2.770 179.633 176.870 -0.012 0.000 1.078 62 L CA 1.139 55.974 54.840 -0.007 0.000 0.749 62 L CB -0.439 41.611 42.059 -0.014 0.000 0.901 62 L HN 0.222 nan 8.230 nan 0.000 0.433 63 R N 0.544 121.035 120.500 -0.016 0.000 2.120 63 R HA -0.116 4.224 4.340 -0.000 0.000 0.234 63 R C 1.342 177.635 176.300 -0.012 0.000 1.123 63 R CA 0.943 57.033 56.100 -0.017 0.000 0.975 63 R CB -0.393 29.896 30.300 -0.019 0.000 0.866 63 R HN 0.433 nan 8.270 nan 0.000 0.446 64 G N 0.739 109.534 108.800 -0.008 0.000 2.361 64 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.294 64 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.294 64 G C 0.359 175.255 174.900 -0.006 0.000 1.004 64 G CA 0.952 46.048 45.100 -0.005 0.000 0.870 64 G HN 0.603 nan 8.290 nan 0.000 0.510 65 E N -0.954 119.242 120.200 -0.007 0.000 2.472 65 E HA 0.281 4.631 4.350 -0.000 0.000 0.196 65 E C 1.373 177.970 176.600 -0.004 0.000 1.033 65 E CA 0.293 56.689 56.400 -0.006 0.000 0.886 65 E CB -0.004 29.691 29.700 -0.007 0.000 0.944 65 E HN 0.822 nan 8.360 nan 0.000 0.492 66 M N -0.262 119.335 119.600 -0.004 0.000 2.501 66 M HA 0.436 4.916 4.480 -0.000 0.000 0.293 66 M C -0.042 176.257 176.300 -0.002 0.000 1.192 66 M CA -1.090 54.209 55.300 -0.002 0.000 0.886 66 M CB 1.861 34.459 32.600 -0.002 0.000 1.710 66 M HN -0.190 nan 8.290 nan 0.000 0.457 67 S N 1.178 116.878 115.700 -0.001 0.000 2.587 67 S HA 0.109 4.579 4.470 -0.000 0.000 0.260 67 S C 0.538 175.138 174.600 0.000 0.000 1.353 67 S CA -0.114 58.086 58.200 -0.000 0.000 0.995 67 S CB 0.717 63.917 63.200 -0.000 0.000 0.912 67 S HN 0.918 nan 8.310 nan 0.000 0.568 68 Q N -0.153 119.647 119.800 0.001 0.000 2.230 68 Q HA -0.002 4.338 4.340 -0.000 0.000 0.202 68 Q C 2.239 178.240 176.000 0.001 0.000 0.963 68 Q CA 0.729 56.532 55.803 0.001 0.000 0.866 68 Q CB -0.130 28.608 28.738 0.002 0.000 0.931 68 Q HN 0.644 nan 8.270 nan 0.000 0.452 69 R N 1.135 121.636 120.500 0.001 0.000 2.096 69 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 69 R C 1.640 177.941 176.300 0.001 0.000 1.127 69 R CA 1.429 57.530 56.100 0.001 0.000 0.968 69 R CB 0.080 30.381 30.300 0.001 0.000 0.861 69 R HN 0.313 nan 8.270 nan 0.000 0.440 70 E N -0.215 119.986 120.200 0.001 0.000 2.046 70 E HA -0.160 4.190 4.350 -0.000 0.000 0.190 70 E C 1.968 178.569 176.600 0.001 0.000 0.982 70 E CA 0.937 57.337 56.400 0.001 0.000 0.800 70 E CB -0.212 29.488 29.700 -0.000 0.000 0.756 70 E HN 0.242 nan 8.360 nan 0.000 0.449 71 L N 1.655 122.879 121.223 0.001 0.000 2.021 71 L HA -0.293 4.047 4.340 -0.000 0.000 0.215 71 L C 2.730 179.602 176.870 0.003 0.000 1.074 71 L CA 1.701 56.542 54.840 0.002 0.000 0.760 71 L CB -0.342 41.718 42.059 0.002 0.000 0.889 71 L HN 0.136 nan 8.230 nan 0.000 0.433 72 K N -0.374 120.028 120.400 0.003 0.000 2.103 72 K HA -0.224 4.096 4.320 -0.000 0.000 0.207 72 K C 1.694 178.296 176.600 0.003 0.000 1.048 72 K CA 1.760 58.049 56.287 0.003 0.000 0.930 72 K CB -0.164 32.338 32.500 0.003 0.000 0.716 72 K HN 0.445 nan 8.250 nan 0.000 0.444 73 N N 0.860 119.562 118.700 0.003 0.000 2.207 73 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 73 N C 1.700 177.212 175.510 0.003 0.000 1.020 73 N CA 0.866 53.917 53.050 0.003 0.000 0.858 73 N CB 0.008 38.496 38.487 0.002 0.000 0.991 73 N HN 0.364 nan 8.380 nan 0.000 0.427 74 E N 0.469 120.670 120.200 0.003 0.000 2.058 74 E HA -0.152 4.198 4.350 -0.000 0.000 0.194 74 E C 1.326 177.928 176.600 0.004 0.000 0.997 74 E CA 1.002 57.404 56.400 0.003 0.000 0.801 74 E CB 0.152 29.853 29.700 0.002 0.000 0.746 74 E HN 0.107 nan 8.360 nan 0.000 0.450 75 L N -0.746 120.480 121.223 0.005 0.000 2.509 75 L HA 0.147 4.487 4.340 -0.000 0.000 0.222 75 L C 1.396 178.270 176.870 0.007 0.000 1.123 75 L CA 1.071 55.915 54.840 0.006 0.000 0.856 75 L CB -0.158 41.905 42.059 0.007 0.000 0.985 75 L HN 0.267 nan 8.230 nan 0.000 0.456 76 G N -0.288 108.515 108.800 0.005 0.000 2.273 76 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.280 76 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.280 76 G C 0.385 175.289 174.900 0.006 0.000 1.047 76 G CA 0.341 45.444 45.100 0.005 0.000 0.869 76 G HN 0.657 nan 8.290 nan 0.000 0.502 77 A N -0.862 121.962 122.820 0.005 0.000 2.288 77 A HA 0.976 5.296 4.320 -0.000 0.000 0.328 77 A C 0.867 178.454 177.584 0.004 0.000 1.123 77 A CA 0.256 52.296 52.037 0.006 0.000 0.861 77 A CB 1.220 20.224 19.000 0.007 0.000 1.272 77 A HN 1.706 nan 8.150 nan 0.000 0.490 78 G N -0.787 108.015 108.800 0.004 0.000 2.448 78 G HA2 0.433 4.393 3.960 -0.000 0.000 0.285 78 G HA3 0.433 4.393 3.960 -0.000 0.000 0.285 78 G C 0.578 175.480 174.900 0.003 0.000 1.176 78 G CA -0.276 44.826 45.100 0.003 0.000 0.852 78 G HN 0.717 nan 8.290 nan 0.000 0.530 79 I N 1.817 122.388 120.570 0.002 0.000 2.454 79 I HA -0.106 4.064 4.170 -0.000 0.000 0.254 79 I C 2.721 178.840 176.117 0.002 0.000 1.156 79 I CA 1.751 63.052 61.300 0.002 0.000 1.433 79 I CB -0.000 38.001 38.000 0.001 0.000 1.082 79 I HN 0.505 nan 8.210 nan 0.000 0.432 80 A N -0.798 122.023 122.820 0.002 0.000 1.940 80 A HA -0.219 4.101 4.320 -0.000 0.000 0.219 80 A C 2.318 179.903 177.584 0.002 0.000 1.176 80 A CA 2.400 54.438 52.037 0.001 0.000 0.631 80 A CB -1.285 17.716 19.000 0.001 0.000 0.814 80 A HN 0.460 nan 8.150 nan 0.000 0.446 81 T N -0.217 114.339 114.554 0.003 0.000 2.951 81 T HA -0.030 4.320 4.350 -0.000 0.000 0.268 81 T C 1.645 176.349 174.700 0.006 0.000 1.073 81 T CA 1.361 63.464 62.100 0.005 0.000 1.134 81 T CB -0.266 68.605 68.868 0.006 0.000 0.884 81 T HN 0.335 nan 8.240 nan 0.000 0.479 82 I N 1.410 121.983 120.570 0.005 0.000 2.286 82 I HA -0.091 4.079 4.170 -0.000 0.000 0.245 82 I C 2.651 178.771 176.117 0.005 0.000 1.104 82 I CA 1.196 62.500 61.300 0.006 0.000 1.397 82 I CB -0.674 37.329 38.000 0.005 0.000 1.072 82 I HN 0.158 nan 8.210 nan 0.000 0.417 83 T N 0.315 114.871 114.554 0.003 0.000 2.720 83 T HA -0.187 4.163 4.350 -0.000 0.000 0.268 83 T C 2.090 176.792 174.700 0.003 0.000 1.037 83 T CA 1.287 63.389 62.100 0.002 0.000 1.144 83 T CB -0.235 68.633 68.868 0.000 0.000 0.864 83 T HN 0.268 nan 8.240 nan 0.000 0.444 84 R N 0.363 120.865 120.500 0.003 0.000 2.081 84 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 84 R C 2.891 179.195 176.300 0.006 0.000 1.131 84 R CA 1.373 57.475 56.100 0.003 0.000 0.960 84 R CB -0.738 29.563 30.300 0.002 0.000 0.856 84 R HN 0.461 nan 8.270 nan 0.000 0.436 85 G N -0.140 108.666 108.800 0.009 0.000 2.421 85 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.216 85 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.216 85 G C 1.422 176.330 174.900 0.013 0.000 1.171 85 G CA 0.858 45.967 45.100 0.014 0.000 0.775 85 G HN 0.318 nan 8.290 nan 0.000 0.543 86 S N 0.791 116.497 115.700 0.010 0.000 2.353 86 S HA -0.176 4.293 4.470 -0.000 0.000 0.222 86 S C 2.377 176.982 174.600 0.008 0.000 1.035 86 S CA 1.814 60.020 58.200 0.009 0.000 1.025 86 S CB -0.383 62.820 63.200 0.006 0.000 0.902 86 S HN 0.386 nan 8.310 nan 0.000 0.440 87 N N 1.038 119.741 118.700 0.006 0.000 2.188 87 N HA 0.024 4.764 4.740 -0.000 0.000 0.184 87 N C 1.933 177.447 175.510 0.006 0.000 1.018 87 N CA 1.271 54.323 53.050 0.004 0.000 0.858 87 N CB -0.741 37.745 38.487 -0.001 0.000 0.989 87 N HN 0.356 nan 8.380 nan 0.000 0.426 88 S N 0.874 116.579 115.700 0.009 0.000 2.383 88 S HA -0.038 4.432 4.470 -0.000 0.000 0.227 88 S C 1.827 176.439 174.600 0.021 0.000 1.026 88 S CA 0.391 58.599 58.200 0.013 0.000 0.981 88 S CB -0.179 63.031 63.200 0.016 0.000 0.818 88 S HN 0.143 nan 8.310 nan 0.000 0.472 89 L N 1.959 123.195 121.223 0.022 0.000 2.093 89 L HA 0.019 4.359 4.340 -0.000 0.000 0.208 89 L C 1.976 178.860 176.870 0.024 0.000 1.085 89 L CA 1.657 56.514 54.840 0.028 0.000 0.755 89 L CB -0.621 41.453 42.059 0.025 0.000 0.904 89 L HN 0.166 nan 8.230 nan 0.000 0.435 90 K N -1.014 119.396 120.400 0.017 0.000 2.103 90 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 90 K C 1.892 178.500 176.600 0.014 0.000 1.048 90 K CA 1.367 57.662 56.287 0.014 0.000 0.930 90 K CB -0.263 32.242 32.500 0.008 0.000 0.716 90 K HN 0.382 nan 8.250 nan 0.000 0.444 91 A N 1.151 123.979 122.820 0.014 0.000 2.169 91 A HA 0.217 4.537 4.320 -0.000 0.000 0.212 91 A C 0.979 178.576 177.584 0.021 0.000 1.153 91 A CA 0.320 52.365 52.037 0.013 0.000 0.756 91 A CB -0.129 18.875 19.000 0.008 0.000 0.813 91 A HN 0.277 nan 8.150 nan 0.000 0.471 92 A N 0.917 123.755 122.820 0.029 0.000 2.445 92 A HA 0.493 4.813 4.320 -0.000 0.000 0.242 92 A C -2.300 175.306 177.584 0.038 0.000 1.075 92 A CA -0.934 51.127 52.037 0.039 0.000 0.777 92 A CB -0.434 18.597 19.000 0.052 0.000 1.013 92 A HN 0.247 nan 8.150 nan 0.000 0.493 93 P HA 0.135 nan 4.420 nan 0.000 0.269 93 P C 1.095 178.420 177.300 0.042 0.000 1.209 93 P CA -0.431 62.690 63.100 0.034 0.000 0.776 93 P CB 0.561 32.278 31.700 0.028 0.000 0.876 94 V N 2.080 122.015 119.914 0.035 0.000 2.324 94 V HA -0.292 3.828 4.120 -0.000 0.000 0.250 94 V C 1.911 178.038 176.094 0.056 0.000 1.060 94 V CA 2.072 64.397 62.300 0.040 0.000 1.042 94 V CB -1.062 30.779 31.823 0.030 0.000 0.650 94 V HN 0.598 nan 8.190 nan 0.000 0.450 95 E N -0.049 120.181 120.200 0.049 0.000 2.058 95 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 95 E C 1.896 178.559 176.600 0.105 0.000 0.997 95 E CA 1.319 57.754 56.400 0.058 0.000 0.801 95 E CB -0.622 29.088 29.700 0.018 0.000 0.746 95 E HN 0.465 nan 8.360 nan 0.000 0.450 96 L N 1.012 122.291 121.223 0.094 0.000 1.976 96 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 96 L C 2.062 179.063 176.870 0.218 0.000 1.071 96 L CA 1.846 56.782 54.840 0.160 0.000 0.746 96 L CB -0.314 41.812 42.059 0.111 0.000 0.890 96 L HN -0.031 nan 8.230 nan 0.000 0.432 97 R N -0.365 120.215 120.500 0.134 0.000 2.096 97 R HA -0.249 4.091 4.340 -0.000 0.000 0.240 97 R C 2.168 178.529 176.300 0.101 0.000 1.139 97 R CA 2.049 58.211 56.100 0.103 0.000 0.952 97 R CB -0.675 29.664 30.300 0.064 0.000 0.854 97 R HN 0.733 nan 8.270 nan 0.000 0.436 98 Q N -0.586 119.280 119.800 0.109 0.000 2.297 98 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 98 Q C 1.805 177.888 176.000 0.138 0.000 0.962 98 Q CA 1.196 57.056 55.803 0.096 0.000 0.879 98 Q CB -0.324 28.460 28.738 0.078 0.000 0.947 98 Q HN 0.522 nan 8.270 nan 0.000 0.462 99 W N 1.358 122.658 121.300 -0.001 0.000 2.494 99 W HA 0.142 4.802 4.660 -0.000 0.000 0.286 99 W C 1.414 177.931 176.519 -0.004 0.000 1.218 99 W CA 0.491 57.834 57.345 -0.004 0.000 1.313 99 W CB -0.048 29.409 29.460 -0.006 0.000 1.105 99 W HN 0.017 nan 8.180 nan 0.000 0.561 100 L N 0.967 122.194 121.223 0.006 0.000 2.012 100 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 100 L C 2.206 178.923 176.870 -0.255 0.000 1.073 100 L CA 1.950 56.651 54.840 -0.232 0.000 0.748 100 L CB -0.907 41.160 42.059 0.013 0.000 0.891 100 L HN 0.036 nan 8.230 nan 0.000 0.431 101 E N -0.458 119.668 120.200 -0.123 0.000 2.472 101 E HA -0.177 4.173 4.350 -0.000 0.000 0.200 101 E C 1.654 178.171 176.600 -0.138 0.000 1.046 101 E CA 0.597 56.936 56.400 -0.101 0.000 0.871 101 E CB 0.115 29.791 29.700 -0.041 0.000 0.806 101 E HN 0.611 nan 8.360 nan 0.000 0.533 102 E N -0.094 119.973 120.200 -0.222 0.000 2.134 102 E HA -0.078 4.272 4.350 -0.000 0.000 0.194 102 E C 2.405 178.833 176.600 -0.287 0.000 0.937 102 E CA 0.823 57.097 56.400 -0.210 0.000 0.874 102 E CB 0.045 29.634 29.700 -0.185 0.000 0.853 102 E HN 0.160 nan 8.360 nan 0.000 0.471 103 V N 0.323 119.926 119.914 -0.518 0.000 2.270 103 V HA -0.143 3.977 4.120 -0.000 0.000 0.245 103 V C 1.981 177.874 176.094 -0.335 0.000 1.043 103 V CA 1.472 63.482 62.300 -0.483 0.000 1.014 103 V CB -0.738 30.613 31.823 -0.787 0.000 0.645 103 V HN 0.177 nan 8.190 nan 0.000 0.447 104 L N -0.273 120.737 121.223 -0.355 0.000 2.711 104 L HA 0.225 4.565 4.340 -0.000 0.000 0.242 104 L C 1.081 177.868 176.870 -0.138 0.000 1.153 104 L CA 0.421 55.137 54.840 -0.208 0.000 0.898 104 L CB -0.280 41.673 42.059 -0.176 0.000 1.044 104 L HN 0.430 nan 8.230 nan 0.000 0.437 105 L N -1.738 119.402 121.223 -0.139 0.000 3.165 105 L HA 0.593 4.933 4.340 -0.000 0.000 0.222 105 L C -0.148 176.675 176.870 -0.079 0.000 1.797 105 L CA -0.373 54.412 54.840 -0.091 0.000 2.218 105 L CB 0.152 42.164 42.059 -0.078 0.000 2.111 105 L HN -0.245 nan 8.230 nan 0.000 0.620 106 K N 0.000 120.359 120.400 -0.068 0.000 2.780 106 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 106 K CA 0.000 nan 56.287 nan 0.000 0.838 106 K CB 0.000 nan 32.500 nan 0.000 1.064 106 K HN 0.000 nan 8.250 nan 0.000 0.543