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 2de5_1_F DATA FIRST_RESID 4 DATA SEQUENCE IWLKVCAASD MQPGTIRRVN RVGAAPLAVY RVGDQFYATE DTCTHGIASL DATA SEQUENCE SEGTLDGDVI ECPFHGGAFN VCTGMPASSP CTVPLGVFEV EVKEGEVYVA DATA SEQUENCE GEKK 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 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.152 176.117 0.058 0.000 1.063 4 I CA 0.000 61.345 61.300 0.075 0.000 1.566 4 I CB 0.000 38.089 38.000 0.147 0.000 1.214 5 W N 3.440 124.789 121.300 0.082 0.000 2.313 5 W HA 0.635 5.295 4.660 -0.000 0.000 0.328 5 W C -0.683 175.934 176.519 0.164 0.000 1.197 5 W CA -0.040 57.384 57.345 0.132 0.000 1.235 5 W CB 0.846 30.391 29.460 0.141 0.000 1.158 5 W HN -0.002 nan 8.180 nan 0.000 0.578 6 L N 3.032 124.478 121.223 0.372 0.000 2.333 6 L HA 0.354 4.694 4.340 -0.000 0.000 0.280 6 L C 0.191 177.074 176.870 0.022 0.000 1.004 6 L CA -1.257 53.688 54.840 0.174 0.000 0.820 6 L CB 1.470 43.550 42.059 0.035 0.000 1.247 6 L HN 0.294 nan 8.230 nan 0.000 0.416 7 K N 2.366 122.635 120.400 -0.219 0.000 2.378 7 K HA 0.191 4.511 4.320 -0.000 0.000 0.288 7 K C 0.289 176.634 176.600 -0.425 0.000 1.057 7 K CA -0.252 55.541 56.287 -0.823 0.000 0.971 7 K CB 1.164 33.272 32.500 -0.653 0.000 0.975 7 K HN 0.489 nan 8.250 nan 0.000 0.475 8 V N 4.136 123.811 119.914 -0.399 0.000 2.341 8 V HA -0.076 4.044 4.120 -0.000 0.000 0.240 8 V C 0.771 176.743 176.094 -0.204 0.000 1.035 8 V CA 1.179 63.344 62.300 -0.225 0.000 1.033 8 V CB -0.386 31.341 31.823 -0.160 0.000 0.678 8 V HN 1.103 nan 8.190 nan 0.000 0.464 9 C N -2.150 117.010 119.300 -0.233 0.000 3.167 9 C HA 0.758 5.218 4.460 -0.000 0.000 0.348 9 C C -0.208 174.681 174.990 -0.168 0.000 1.394 9 C CA -1.143 57.777 59.018 -0.164 0.000 1.204 9 C CB 0.790 28.472 27.740 -0.096 0.000 1.467 9 C HN 0.630 nan 8.230 nan 0.000 0.446 10 A N 0.635 123.392 122.820 -0.106 0.000 2.388 10 A HA 0.676 4.996 4.320 -0.000 0.000 0.257 10 A C 1.411 178.946 177.584 -0.081 0.000 1.095 10 A CA 0.469 52.455 52.037 -0.086 0.000 0.791 10 A CB 0.291 19.266 19.000 -0.042 0.000 1.029 10 A HN 2.545 nan 8.150 nan 0.000 0.489 11 A N 1.898 124.645 122.820 -0.121 0.000 1.948 11 A HA -0.155 4.165 4.320 -0.000 0.000 0.220 11 A C 2.312 179.988 177.584 0.153 0.000 1.177 11 A CA 2.556 54.557 52.037 -0.060 0.000 0.636 11 A CB -1.073 17.891 19.000 -0.061 0.000 0.815 11 A HN 1.718 nan 8.150 nan 0.000 0.449 12 S N -0.342 115.402 115.700 0.075 0.000 2.507 12 S HA -0.106 4.363 4.470 -0.000 0.000 0.235 12 S C 0.991 175.627 174.600 0.061 0.000 0.988 12 S CA 1.073 59.316 58.200 0.073 0.000 0.944 12 S CB -0.359 62.865 63.200 0.039 0.000 0.762 12 S HN 0.541 nan 8.310 nan 0.000 0.526 13 D N 1.254 121.685 120.400 0.052 0.000 2.348 13 D HA 0.125 4.765 4.640 -0.000 0.000 0.216 13 D C 0.291 176.625 176.300 0.057 0.000 0.970 13 D CA 0.779 54.800 54.000 0.036 0.000 0.889 13 D CB -0.011 40.794 40.800 0.009 0.000 0.912 13 D HN 0.506 nan 8.370 nan 0.000 0.524 14 M N 0.946 120.611 119.600 0.107 0.000 2.253 14 M HA 0.184 4.664 4.480 -0.000 0.000 0.314 14 M C -0.187 176.153 176.300 0.067 0.000 1.019 14 M CA -0.721 54.639 55.300 0.101 0.000 0.932 14 M CB 2.720 35.426 32.600 0.177 0.000 1.606 14 M HN -0.342 nan 8.290 nan 0.000 0.430 15 Q N 2.498 122.316 119.800 0.030 0.000 2.354 15 Q HA 0.401 4.741 4.340 -0.000 0.000 0.244 15 Q C -2.286 173.703 176.000 -0.018 0.000 0.969 15 Q CA -1.559 54.251 55.803 0.011 0.000 0.885 15 Q CB 0.383 29.127 28.738 0.010 0.000 1.241 15 Q HN 0.314 nan 8.270 nan 0.000 0.461 16 P HA -0.038 nan 4.420 nan 0.000 0.265 16 P C 0.325 177.606 177.300 -0.032 0.000 1.187 16 P CA 0.968 64.034 63.100 -0.057 0.000 0.766 16 P CB 0.308 31.984 31.700 -0.040 0.000 0.820 17 G N 1.052 109.831 108.800 -0.035 0.000 2.179 17 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.257 17 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.257 17 G C 0.301 175.218 174.900 0.029 0.000 1.010 17 G CA 0.533 45.637 45.100 0.007 0.000 0.736 17 G HN 0.819 nan 8.290 nan 0.000 0.513 18 T N -1.887 112.678 114.554 0.018 0.000 2.949 18 T HA 0.816 5.166 4.350 -0.000 0.000 0.287 18 T C 0.006 174.731 174.700 0.042 0.000 1.034 18 T CA -0.883 61.235 62.100 0.030 0.000 1.018 18 T CB 2.576 71.452 68.868 0.014 0.000 1.135 18 T HN 0.636 nan 8.240 nan 0.000 0.532 19 I N 0.346 120.925 120.570 0.016 0.000 2.647 19 I HA 0.587 4.757 4.170 -0.000 0.000 0.295 19 I C -0.229 175.836 176.117 -0.086 0.000 1.078 19 I CA -1.113 60.151 61.300 -0.060 0.000 1.048 19 I CB 2.428 40.390 38.000 -0.062 0.000 1.239 19 I HN 0.654 nan 8.210 nan 0.000 0.421 20 R N 4.928 125.345 120.500 -0.138 0.000 2.561 20 R HA 0.526 4.866 4.340 -0.000 0.000 0.297 20 R C -0.991 175.217 176.300 -0.154 0.000 0.969 20 R CA -0.776 55.260 56.100 -0.106 0.000 0.879 20 R CB 2.066 32.330 30.300 -0.060 0.000 1.178 20 R HN 0.716 nan 8.270 nan 0.000 0.445 21 R N 3.416 123.842 120.500 -0.123 0.000 2.308 21 R HA 0.325 4.665 4.340 -0.000 0.000 0.305 21 R C -1.265 174.964 176.300 -0.118 0.000 1.053 21 R CA -0.387 55.635 56.100 -0.131 0.000 0.957 21 R CB 1.261 31.502 30.300 -0.098 0.000 1.022 21 R HN 0.359 nan 8.270 nan 0.000 0.461 22 V N 5.702 125.532 119.914 -0.140 0.000 2.326 22 V HA 0.218 4.338 4.120 -0.000 0.000 0.281 22 V C -0.468 175.550 176.094 -0.125 0.000 1.015 22 V CA -1.024 61.197 62.300 -0.131 0.000 0.823 22 V CB 1.193 32.922 31.823 -0.156 0.000 1.009 22 V HN 0.800 nan 8.190 nan 0.000 0.436 23 N N 4.635 123.278 118.700 -0.095 0.000 2.529 23 N HA 0.441 5.181 4.740 -0.000 0.000 0.278 23 N C -0.212 175.252 175.510 -0.077 0.000 1.146 23 N CA -0.203 52.799 53.050 -0.080 0.000 0.980 23 N CB 1.411 39.863 38.487 -0.059 0.000 1.124 23 N HN 0.546 nan 8.380 nan 0.000 0.458 24 R N 0.987 121.444 120.500 -0.071 0.000 2.435 24 R HA 0.304 4.644 4.340 -0.000 0.000 0.308 24 R C -0.656 175.621 176.300 -0.039 0.000 0.975 24 R CA -0.743 55.322 56.100 -0.059 0.000 0.867 24 R CB 1.378 31.636 30.300 -0.071 0.000 1.171 24 R HN 0.243 nan 8.270 nan 0.000 0.470 25 V N 2.270 122.167 119.914 -0.030 0.000 2.644 25 V HA 0.030 4.150 4.120 -0.000 0.000 0.305 25 V C 1.477 177.561 176.094 -0.016 0.000 1.053 25 V CA 1.361 63.649 62.300 -0.021 0.000 1.186 25 V CB 0.650 32.464 31.823 -0.016 0.000 0.895 25 V HN 1.121 nan 8.190 nan 0.000 0.490 26 G N 2.775 111.567 108.800 -0.013 0.000 2.198 26 G HA2 0.126 4.085 3.960 -0.000 0.000 0.260 26 G HA3 0.126 4.085 3.960 -0.000 0.000 0.260 26 G C 0.120 175.016 174.900 -0.007 0.000 1.025 26 G CA 0.302 45.397 45.100 -0.008 0.000 0.769 26 G HN 1.970 nan 8.290 nan 0.000 0.507 27 A N -1.619 121.193 122.820 -0.013 0.000 2.601 27 A HA 1.027 5.346 4.320 -0.000 0.000 0.291 27 A C 0.070 177.641 177.584 -0.020 0.000 1.075 27 A CA 0.226 52.257 52.037 -0.010 0.000 0.671 27 A CB 0.463 19.457 19.000 -0.009 0.000 1.277 27 A HN 2.094 nan 8.150 nan 0.000 0.417 28 A N 2.038 124.850 122.820 -0.013 0.000 2.440 28 A HA 0.649 4.969 4.320 -0.000 0.000 0.251 28 A C -2.057 175.490 177.584 -0.061 0.000 1.089 28 A CA -1.087 50.936 52.037 -0.025 0.000 0.779 28 A CB -0.554 18.444 19.000 -0.003 0.000 1.022 28 A HN 0.584 nan 8.150 nan 0.000 0.492 29 P HA 0.253 nan 4.420 nan 0.000 0.270 29 P C -0.704 176.504 177.300 -0.154 0.000 1.223 29 P CA 0.194 63.228 63.100 -0.109 0.000 0.785 29 P CB 0.619 32.265 31.700 -0.089 0.000 0.923 30 L N 0.508 121.602 121.223 -0.214 0.000 2.303 30 L HA 0.762 5.102 4.340 -0.000 0.000 0.266 30 L C 0.261 176.990 176.870 -0.234 0.000 1.011 30 L CA -1.242 53.428 54.840 -0.283 0.000 0.818 30 L CB 1.860 43.628 42.059 -0.484 0.000 1.326 30 L HN 0.360 nan 8.230 nan 0.000 0.435 31 A N 1.157 123.831 122.820 -0.245 0.000 2.330 31 A HA 0.727 5.047 4.320 -0.000 0.000 0.313 31 A C -0.969 176.327 177.584 -0.480 0.000 1.124 31 A CA -0.460 51.342 52.037 -0.391 0.000 0.774 31 A CB 1.484 20.203 19.000 -0.468 0.000 1.198 31 A HN 0.341 nan 8.150 nan 0.000 0.465 32 V N 3.376 123.037 119.914 -0.423 0.000 2.384 32 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 32 V C -1.123 174.820 176.094 -0.251 0.000 1.020 32 V CA -0.354 61.830 62.300 -0.193 0.000 0.850 32 V CB 0.550 32.357 31.823 -0.028 0.000 0.987 32 V HN 0.749 nan 8.190 nan 0.000 0.436 33 Y N 3.097 123.474 120.300 0.129 0.000 2.387 33 Y HA 0.680 5.229 4.550 -0.000 0.000 0.336 33 Y C 0.367 176.256 175.900 -0.019 0.000 1.067 33 Y CA -1.083 57.068 58.100 0.085 0.000 1.114 33 Y CB 1.327 39.866 38.460 0.131 0.000 1.208 33 Y HN 0.533 nan 8.280 nan 0.000 0.458 34 R N 1.983 122.483 120.500 0.001 0.000 2.310 34 R HA 0.627 4.967 4.340 -0.000 0.000 0.316 34 R C -2.090 174.089 176.300 -0.201 0.000 1.004 34 R CA -0.448 55.416 56.100 -0.393 0.000 0.900 34 R CB 0.552 30.535 30.300 -0.528 0.000 1.152 34 R HN 0.632 nan 8.270 nan 0.000 0.513 35 V N 6.164 125.981 119.914 -0.162 0.000 2.320 35 V HA 0.392 4.512 4.120 -0.000 0.000 0.265 35 V C 1.241 177.278 176.094 -0.096 0.000 1.048 35 V CA 0.568 62.853 62.300 -0.025 0.000 0.865 35 V CB 0.314 32.235 31.823 0.164 0.000 1.043 35 V HN 1.133 nan 8.190 nan 0.000 0.474 36 G N 5.597 114.344 108.800 -0.088 0.000 2.601 36 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.306 36 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.306 36 G C 0.303 175.117 174.900 -0.143 0.000 1.172 36 G CA 0.763 45.816 45.100 -0.078 0.000 0.966 36 G HN 0.659 nan 8.290 nan 0.000 0.542 37 D N 1.368 121.695 120.400 -0.121 0.000 2.479 37 D HA 0.329 4.969 4.640 -0.000 0.000 0.218 37 D C 0.588 176.807 176.300 -0.135 0.000 1.177 37 D CA 0.079 54.014 54.000 -0.108 0.000 0.830 37 D CB 0.508 41.308 40.800 -0.001 0.000 1.014 37 D HN 0.291 nan 8.370 nan 0.000 0.503 38 Q N -0.015 119.627 119.800 -0.264 0.000 2.226 38 Q HA 0.471 4.811 4.340 -0.000 0.000 0.256 38 Q C -0.727 174.894 176.000 -0.633 0.000 0.962 38 Q CA -0.366 55.260 55.803 -0.295 0.000 0.887 38 Q CB 1.711 30.295 28.738 -0.257 0.000 1.282 38 Q HN 0.037 nan 8.270 nan 0.000 0.449 39 F N 1.089 120.749 119.950 -0.483 0.000 2.532 39 F HA 0.521 5.048 4.527 -0.000 0.000 0.321 39 F C -0.661 174.802 175.800 -0.562 0.000 1.089 39 F CA -0.670 57.112 58.000 -0.363 0.000 0.926 39 F CB 1.319 40.247 39.000 -0.121 0.000 1.168 39 F HN 0.335 nan 8.300 nan 0.000 0.459 40 Y N 0.603 121.103 120.300 0.333 0.000 2.609 40 Y HA 0.812 5.362 4.550 -0.000 0.000 0.342 40 Y C -0.489 175.637 175.900 0.377 0.000 1.058 40 Y CA -1.776 56.503 58.100 0.299 0.000 1.055 40 Y CB 2.004 40.587 38.460 0.204 0.000 1.292 40 Y HN 0.691 nan 8.280 nan 0.000 0.476 41 A N 0.814 123.937 122.820 0.504 0.000 2.520 41 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 41 A C -0.626 177.203 177.584 0.410 0.000 1.051 41 A CA -0.213 52.047 52.037 0.373 0.000 0.690 41 A CB 1.471 20.588 19.000 0.195 0.000 1.281 41 A HN 0.892 nan 8.150 nan 0.000 0.402 42 T N -1.131 113.637 114.554 0.356 0.000 2.696 42 T HA 0.666 5.016 4.350 -0.000 0.000 0.291 42 T C -0.520 174.282 174.700 0.169 0.000 1.095 42 T CA -0.772 61.536 62.100 0.348 0.000 1.026 42 T CB 0.778 69.799 68.868 0.256 0.000 1.390 42 T HN 0.637 nan 8.240 nan 0.000 0.513 43 E N 0.330 120.644 120.200 0.190 0.000 2.404 43 E HA 0.174 4.524 4.350 -0.000 0.000 0.261 43 E C 0.110 176.699 176.600 -0.018 0.000 1.074 43 E CA -0.195 56.246 56.400 0.069 0.000 0.917 43 E CB 0.747 30.495 29.700 0.080 0.000 0.965 43 E HN 0.791 nan 8.360 nan 0.000 0.433 44 D N 0.838 121.199 120.400 -0.065 0.000 2.249 44 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 44 D C -0.192 176.072 176.300 -0.061 0.000 0.962 44 D CA 0.567 54.524 54.000 -0.072 0.000 0.860 44 D CB 0.366 41.104 40.800 -0.103 0.000 0.955 44 D HN 0.248 nan 8.370 nan 0.000 0.505 45 T N 0.819 115.335 114.554 -0.063 0.000 2.761 45 T HA 0.108 4.457 4.350 -0.000 0.000 0.296 45 T C 0.145 174.808 174.700 -0.061 0.000 0.934 45 T CA -0.545 61.514 62.100 -0.067 0.000 1.091 45 T CB 0.690 69.526 68.868 -0.053 0.000 0.896 45 T HN 0.197 nan 8.240 nan 0.000 0.515 46 C N 4.780 124.058 119.300 -0.037 0.000 2.634 46 C HA 0.102 4.562 4.460 -0.000 0.000 0.417 46 C C 2.357 177.407 174.990 0.100 0.000 1.334 46 C CA 0.449 59.513 59.018 0.077 0.000 1.829 46 C CB -0.540 27.288 27.740 0.147 0.000 2.665 46 C HN 1.083 nan 8.230 nan 0.000 0.614 47 T N 0.907 115.571 114.554 0.184 0.000 3.118 47 T HA -0.100 4.249 4.350 -0.000 0.000 0.260 47 T C 1.458 176.299 174.700 0.236 0.000 1.139 47 T CA 1.545 63.750 62.100 0.174 0.000 1.085 47 T CB -0.535 68.445 68.868 0.185 0.000 0.934 47 T HN 0.934 nan 8.240 nan 0.000 0.518 48 H N 0.342 119.529 119.070 0.195 0.000 2.575 48 H HA 0.421 4.977 4.556 -0.000 0.000 0.267 48 H C 0.963 176.381 175.328 0.150 0.000 0.966 48 H CA 0.684 56.826 56.048 0.157 0.000 1.165 48 H CB 0.275 30.139 29.762 0.171 0.000 1.433 48 H HN 0.571 nan 8.280 nan 0.000 0.544 49 G N 0.746 109.578 108.800 0.054 0.000 2.619 49 G HA2 0.137 4.097 3.960 -0.000 0.000 0.146 49 G HA3 0.137 4.097 3.960 -0.000 0.000 0.146 49 G C 0.003 174.889 174.900 -0.024 0.000 1.192 49 G CA 0.079 45.186 45.100 0.011 0.000 1.063 49 G HN 0.192 nan 8.290 nan 0.000 0.538 50 I N -1.065 119.461 120.570 -0.074 0.000 4.009 50 I HA 0.694 4.863 4.170 -0.000 0.000 0.331 50 I C 0.906 176.808 176.117 -0.358 0.000 1.462 50 I CA -0.086 61.142 61.300 -0.121 0.000 1.117 50 I CB 0.682 38.685 38.000 0.005 0.000 1.091 50 I HN 0.463 nan 8.210 nan 0.000 0.410 51 A N 1.300 123.673 122.820 -0.746 0.000 2.425 51 A HA 0.425 4.745 4.320 -0.000 0.000 0.242 51 A C 0.360 177.702 177.584 -0.403 0.000 1.077 51 A CA 0.053 51.457 52.037 -1.055 0.000 0.781 51 A CB 0.436 18.653 19.000 -1.305 0.000 1.020 51 A HN 0.400 nan 8.150 nan 0.000 0.494 52 S N 1.397 116.933 115.700 -0.273 0.000 2.410 52 S HA 0.366 4.836 4.470 -0.000 0.000 0.304 52 S C 1.015 175.577 174.600 -0.063 0.000 1.095 52 S CA -0.701 57.426 58.200 -0.123 0.000 1.089 52 S CB -0.295 62.859 63.200 -0.077 0.000 0.968 52 S HN 0.554 nan 8.310 nan 0.000 0.480 53 L N 4.295 125.507 121.223 -0.019 0.000 2.265 53 L HA -0.075 4.265 4.340 -0.000 0.000 0.215 53 L C 2.613 179.527 176.870 0.073 0.000 1.117 53 L CA 1.271 56.155 54.840 0.074 0.000 0.782 53 L CB -0.600 41.550 42.059 0.152 0.000 0.914 53 L HN 0.809 nan 8.230 nan 0.000 0.441 54 S N -0.982 114.708 115.700 -0.017 0.000 2.547 54 S HA -0.126 4.344 4.470 -0.000 0.000 0.235 54 S C 1.239 175.835 174.600 -0.006 0.000 0.980 54 S CA 0.654 58.821 58.200 -0.056 0.000 0.941 54 S CB -0.227 62.909 63.200 -0.107 0.000 0.763 54 S HN 0.548 nan 8.310 nan 0.000 0.532 55 E N 0.900 121.109 120.200 0.015 0.000 2.558 55 E HA 0.305 4.655 4.350 -0.000 0.000 0.205 55 E C 0.870 177.506 176.600 0.059 0.000 1.006 55 E CA -0.223 56.197 56.400 0.033 0.000 0.961 55 E CB 0.690 30.410 29.700 0.034 0.000 1.044 55 E HN 0.605 nan 8.360 nan 0.000 0.465 56 G N 0.306 109.152 108.800 0.077 0.000 2.583 56 G HA2 0.319 4.279 3.960 -0.000 0.000 0.280 56 G HA3 0.319 4.279 3.960 -0.000 0.000 0.280 56 G C -0.324 174.632 174.900 0.094 0.000 1.376 56 G CA -0.274 44.883 45.100 0.096 0.000 1.043 56 G HN -0.043 nan 8.290 nan 0.000 0.538 57 T N 0.613 115.221 114.554 0.091 0.000 2.770 57 T HA 0.397 4.747 4.350 -0.000 0.000 0.283 57 T C -0.787 173.960 174.700 0.078 0.000 0.988 57 T CA -0.223 61.922 62.100 0.074 0.000 0.957 57 T CB 1.484 70.383 68.868 0.052 0.000 0.930 57 T HN 0.286 nan 8.240 nan 0.000 0.443 58 L N 3.822 125.094 121.223 0.083 0.000 2.265 58 L HA 0.520 4.860 4.340 -0.000 0.000 0.288 58 L C -0.404 176.488 176.870 0.038 0.000 1.058 58 L CA -0.294 54.589 54.840 0.072 0.000 0.809 58 L CB 0.788 42.915 42.059 0.113 0.000 1.179 58 L HN 0.586 nan 8.230 nan 0.000 0.429 59 D N 4.462 124.871 120.400 0.016 0.000 2.438 59 D HA 0.576 5.216 4.640 -0.000 0.000 0.257 59 D C 0.599 176.896 176.300 -0.005 0.000 1.148 59 D CA 0.707 54.710 54.000 0.006 0.000 0.902 59 D CB 0.596 41.396 40.800 0.001 0.000 1.062 59 D HN 0.849 nan 8.370 nan 0.000 0.518 60 G N 4.544 113.345 108.800 0.002 0.000 2.543 60 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.286 60 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.286 60 G C 0.568 175.462 174.900 -0.009 0.000 1.153 60 G CA 0.456 45.556 45.100 -0.001 0.000 0.968 60 G HN 0.647 nan 8.290 nan 0.000 0.544 61 D N -0.040 120.335 120.400 -0.041 0.000 2.388 61 D HA 0.425 5.065 4.640 -0.000 0.000 0.221 61 D C 0.474 176.686 176.300 -0.145 0.000 1.133 61 D CA 0.209 54.147 54.000 -0.104 0.000 0.831 61 D CB 0.617 41.326 40.800 -0.151 0.000 0.962 61 D HN 0.550 nan 8.370 nan 0.000 0.502 62 V N 1.120 120.978 119.914 -0.093 0.000 2.448 62 V HA 0.361 4.481 4.120 -0.000 0.000 0.295 62 V C -0.480 175.579 176.094 -0.059 0.000 1.025 62 V CA -1.152 61.100 62.300 -0.080 0.000 0.859 62 V CB 1.642 33.434 31.823 -0.052 0.000 0.988 62 V HN 0.116 nan 8.190 nan 0.000 0.431 63 I N 3.885 124.425 120.570 -0.051 0.000 2.336 63 I HA 0.421 4.591 4.170 -0.000 0.000 0.292 63 I C 0.054 176.225 176.117 0.090 0.000 0.991 63 I CA 0.019 61.336 61.300 0.027 0.000 1.227 63 I CB 1.274 39.291 38.000 0.028 0.000 1.366 63 I HN 0.791 nan 8.210 nan 0.000 0.466 64 E N 6.900 127.149 120.200 0.081 0.000 2.134 64 E HA 0.219 4.569 4.350 -0.000 0.000 0.278 64 E C -1.037 175.624 176.600 0.101 0.000 0.959 64 E CA -0.719 55.719 56.400 0.064 0.000 0.783 64 E CB 1.119 30.842 29.700 0.038 0.000 1.095 64 E HN 0.823 nan 8.360 nan 0.000 0.399 65 C N 7.343 126.710 119.300 0.111 0.000 2.653 65 C HA 0.198 4.658 4.460 -0.000 0.000 0.421 65 C C -0.843 174.216 174.990 0.114 0.000 1.334 65 C CA -1.498 57.595 59.018 0.126 0.000 1.885 65 C CB 0.231 28.062 27.740 0.152 0.000 2.645 65 C HN 0.719 nan 8.230 nan 0.000 0.601 66 P HA -0.069 nan 4.420 nan 0.000 0.226 66 P C 1.240 178.689 177.300 0.249 0.000 1.153 66 P CA 1.373 64.571 63.100 0.163 0.000 0.777 66 P CB 0.011 31.811 31.700 0.167 0.000 0.794 67 F N 0.692 120.578 119.950 -0.106 0.000 2.104 67 F HA 0.008 4.535 4.527 0.000 0.000 0.288 67 F C 2.119 177.674 175.800 -0.410 0.000 1.107 67 F CA 1.370 59.175 58.000 -0.325 0.000 1.208 67 F CB -1.249 37.458 39.000 -0.489 0.000 1.033 67 F HN 0.062 nan 8.300 nan 0.000 0.478 68 H N -2.029 117.212 119.070 0.285 0.000 2.893 68 H HA 0.407 4.963 4.556 -0.000 0.000 0.270 68 H C 1.451 176.810 175.328 0.051 0.000 1.095 68 H CA 0.413 56.545 56.048 0.140 0.000 1.186 68 H CB 0.505 30.358 29.762 0.151 0.000 1.562 68 H HN 0.314 nan 8.280 nan 0.000 0.536 69 G N 0.803 109.677 108.800 0.124 0.000 2.143 69 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.249 69 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.249 69 G C 0.806 175.701 174.900 -0.007 0.000 0.981 69 G CA -0.012 45.119 45.100 0.052 0.000 0.665 69 G HN 0.704 nan 8.290 nan 0.000 0.528 70 G N -0.550 108.238 108.800 -0.020 0.000 2.667 70 G HA2 0.746 4.705 3.960 -0.000 0.000 0.250 70 G HA3 0.746 4.705 3.960 -0.000 0.000 0.250 70 G C 0.162 174.944 174.900 -0.197 0.000 1.212 70 G CA 0.691 45.693 45.100 -0.164 0.000 0.874 70 G HN 1.759 nan 8.290 nan 0.000 0.561 71 A N -0.665 121.911 122.820 -0.407 0.000 2.606 71 A HA 0.818 5.138 4.320 -0.000 0.000 0.293 71 A C -1.568 175.650 177.584 -0.609 0.000 1.082 71 A CA -0.704 51.135 52.037 -0.331 0.000 0.685 71 A CB 1.190 20.103 19.000 -0.146 0.000 1.284 71 A HN 0.665 nan 8.150 nan 0.000 0.408 72 F N 0.515 120.438 119.950 -0.044 0.000 2.613 72 F HA 0.473 5.000 4.527 -0.000 0.000 0.314 72 F C 0.277 176.010 175.800 -0.113 0.000 1.075 72 F CA -0.811 57.151 58.000 -0.063 0.000 0.945 72 F CB 1.910 40.883 39.000 -0.046 0.000 1.310 72 F HN 0.577 nan 8.300 nan 0.000 0.467 73 N N 1.456 120.207 118.700 0.085 0.000 2.406 73 N HA 0.130 4.870 4.740 -0.000 0.000 0.251 73 N C 0.854 176.295 175.510 -0.114 0.000 1.069 73 N CA -0.067 52.951 53.050 -0.054 0.000 0.947 73 N CB 1.741 40.192 38.487 -0.060 0.000 1.111 73 N HN 0.675 nan 8.380 nan 0.000 0.497 74 V N 1.833 121.592 119.914 -0.258 0.000 3.186 74 V HA -0.124 3.996 4.120 -0.000 0.000 0.270 74 V C 1.752 177.655 176.094 -0.319 0.000 1.149 74 V CA 0.864 62.948 62.300 -0.361 0.000 1.160 74 V CB -1.186 30.217 31.823 -0.699 0.000 0.758 74 V HN 0.664 nan 8.190 nan 0.000 0.516 75 C N 1.356 120.419 119.300 -0.394 0.000 2.524 75 C HA 0.059 4.518 4.460 -0.000 0.000 0.284 75 C C 2.940 177.840 174.990 -0.149 0.000 1.346 75 C CA 1.196 59.974 59.018 -0.399 0.000 1.739 75 C CB -0.537 26.910 27.740 -0.488 0.000 2.119 75 C HN 0.769 nan 8.230 nan 0.000 0.501 76 T N -3.046 111.443 114.554 -0.108 0.000 3.023 76 T HA 0.356 4.706 4.350 -0.000 0.000 0.249 76 T C 1.627 176.315 174.700 -0.020 0.000 1.050 76 T CA 1.424 63.496 62.100 -0.047 0.000 1.088 76 T CB 0.038 68.885 68.868 -0.034 0.000 0.946 76 T HN 0.875 nan 8.240 nan 0.000 0.480 77 G N 1.636 110.429 108.800 -0.011 0.000 2.176 77 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.253 77 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.253 77 G C 0.118 175.092 174.900 0.123 0.000 0.979 77 G CA 0.230 45.339 45.100 0.015 0.000 0.641 77 G HN 0.470 nan 8.290 nan 0.000 0.530 78 M N 0.880 120.544 119.600 0.106 0.000 2.242 78 M HA 0.324 4.803 4.480 -0.000 0.000 0.344 78 M C -2.182 174.222 176.300 0.173 0.000 1.140 78 M CA -2.681 52.694 55.300 0.125 0.000 1.160 78 M CB -0.102 32.525 32.600 0.046 0.000 1.491 78 M HN -0.121 nan 8.290 nan 0.000 0.459 79 P HA 0.093 nan 4.420 nan 0.000 0.268 79 P C -0.367 176.859 177.300 -0.123 0.000 1.204 79 P CA 0.237 63.271 63.100 -0.110 0.000 0.768 79 P CB 0.593 32.217 31.700 -0.127 0.000 0.842 80 A N 2.022 124.724 122.820 -0.197 0.000 2.167 80 A HA 0.306 4.625 4.320 -0.000 0.000 0.208 80 A C 0.502 178.000 177.584 -0.145 0.000 1.198 80 A CA 0.789 52.748 52.037 -0.129 0.000 0.863 80 A CB 0.253 19.195 19.000 -0.098 0.000 0.904 80 A HN 0.464 nan 8.150 nan 0.000 0.484 81 S N -0.268 115.303 115.700 -0.215 0.000 2.541 81 S HA 0.500 4.970 4.470 -0.000 0.000 0.271 81 S C -0.181 174.286 174.600 -0.221 0.000 1.133 81 S CA -0.343 57.750 58.200 -0.179 0.000 0.876 81 S CB 1.813 64.924 63.200 -0.148 0.000 1.105 81 S HN 0.625 nan 8.310 nan 0.000 0.470 82 S N 2.207 117.808 115.700 -0.165 0.000 2.589 82 S HA 0.317 4.787 4.470 -0.000 0.000 0.265 82 S C -1.937 172.536 174.600 -0.211 0.000 1.342 82 S CA -0.721 57.372 58.200 -0.179 0.000 1.005 82 S CB -0.013 63.113 63.200 -0.124 0.000 0.909 82 S HN 0.609 nan 8.310 nan 0.000 0.555 83 P HA 0.216 nan 4.420 nan 0.000 0.253 83 P C -0.315 176.768 177.300 -0.362 0.000 1.260 83 P CA -0.288 62.592 63.100 -0.367 0.000 0.800 83 P CB -0.600 30.771 31.700 -0.549 0.000 1.162 84 C N 1.305 120.401 119.300 -0.341 0.000 2.634 84 C HA 0.190 4.650 4.460 -0.000 0.000 0.418 84 C C 2.109 177.031 174.990 -0.114 0.000 1.373 84 C CA 0.823 59.710 59.018 -0.219 0.000 1.756 84 C CB -0.323 27.078 27.740 -0.566 0.000 2.589 84 C HN 0.417 nan 8.230 nan 0.000 0.602 85 T N -1.261 113.313 114.554 0.033 0.000 3.010 85 T HA 0.113 4.463 4.350 -0.000 0.000 0.253 85 T C 0.050 174.811 174.700 0.101 0.000 0.939 85 T CA 0.053 62.179 62.100 0.044 0.000 0.910 85 T CB -0.132 68.760 68.868 0.041 0.000 1.226 85 T HN 0.335 nan 8.240 nan 0.000 0.508 86 V N 4.370 124.384 119.914 0.166 0.000 2.406 86 V HA 0.404 4.524 4.120 -0.000 0.000 0.272 86 V C -2.476 173.755 176.094 0.229 0.000 1.043 86 V CA -2.078 60.317 62.300 0.157 0.000 0.915 86 V CB 0.869 32.771 31.823 0.131 0.000 0.988 86 V HN 0.223 nan 8.190 nan 0.000 0.466 87 P HA 0.078 nan 4.420 nan 0.000 0.266 87 P C -0.059 177.259 177.300 0.031 0.000 1.195 87 P CA 0.053 63.239 63.100 0.143 0.000 0.768 87 P CB 0.518 32.260 31.700 0.070 0.000 0.838 88 L N 2.097 123.262 121.223 -0.097 0.000 2.436 88 L HA 0.316 4.656 4.340 -0.000 0.000 0.265 88 L C 1.266 178.071 176.870 -0.109 0.000 1.168 88 L CA -0.152 54.529 54.840 -0.265 0.000 0.815 88 L CB 0.333 42.070 42.059 -0.537 0.000 1.109 88 L HN 0.464 nan 8.230 nan 0.000 0.462 89 G N 2.300 111.062 108.800 -0.065 0.000 2.358 89 G HA2 0.423 4.383 3.960 -0.000 0.000 0.273 89 G HA3 0.423 4.383 3.960 -0.000 0.000 0.273 89 G C -0.608 174.303 174.900 0.017 0.000 1.215 89 G CA -0.307 44.761 45.100 -0.054 0.000 0.910 89 G HN 0.321 nan 8.290 nan 0.000 0.467 90 V N 2.706 122.562 119.914 -0.096 0.000 2.547 90 V HA 0.576 4.696 4.120 -0.000 0.000 0.299 90 V C -0.738 175.281 176.094 -0.125 0.000 1.040 90 V CA -0.546 61.773 62.300 0.032 0.000 0.913 90 V CB 1.408 33.239 31.823 0.014 0.000 0.992 90 V HN 0.552 nan 8.190 nan 0.000 0.449 91 F N 2.235 122.204 119.950 0.030 0.000 2.493 91 F HA 0.428 4.954 4.527 -0.000 0.000 0.329 91 F C 0.486 176.320 175.800 0.055 0.000 1.126 91 F CA -1.093 56.907 58.000 -0.000 0.000 0.937 91 F CB 1.429 40.413 39.000 -0.026 0.000 1.146 91 F HN 0.638 nan 8.300 nan 0.000 0.442 92 E N 2.116 122.417 120.200 0.168 0.000 2.392 92 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 92 E C -0.797 175.983 176.600 0.300 0.000 1.024 92 E CA -0.664 55.866 56.400 0.218 0.000 0.903 92 E CB 1.436 31.250 29.700 0.190 0.000 0.963 92 E HN 0.449 nan 8.360 nan 0.000 0.432 93 V N -0.197 119.928 119.914 0.352 0.000 2.715 93 V HA 0.581 4.701 4.120 -0.000 0.000 0.310 93 V C -0.729 175.582 176.094 0.363 0.000 1.054 93 V CA -1.010 61.523 62.300 0.388 0.000 0.928 93 V CB 1.636 33.625 31.823 0.277 0.000 1.007 93 V HN 0.808 nan 8.190 nan 0.000 0.437 94 E N 2.654 123.064 120.200 0.351 0.000 2.210 94 E HA 0.655 5.005 4.350 -0.000 0.000 0.266 94 E C -1.416 175.186 176.600 0.004 0.000 0.883 94 E CA -0.639 55.802 56.400 0.069 0.000 0.761 94 E CB 2.126 31.637 29.700 -0.314 0.000 1.156 94 E HN 0.726 nan 8.360 nan 0.000 0.412 95 V N 6.108 125.992 119.914 -0.050 0.000 2.284 95 V HA 0.317 4.437 4.120 -0.000 0.000 0.274 95 V C -0.546 175.497 176.094 -0.084 0.000 1.023 95 V CA -0.764 61.478 62.300 -0.098 0.000 0.808 95 V CB 0.408 32.161 31.823 -0.116 0.000 1.035 95 V HN 0.614 nan 8.190 nan 0.000 0.445 96 K N 2.983 123.331 120.400 -0.086 0.000 2.339 96 K HA 0.635 4.955 4.320 -0.000 0.000 0.264 96 K C -0.175 176.386 176.600 -0.066 0.000 0.986 96 K CA -0.549 55.672 56.287 -0.109 0.000 0.866 96 K CB 1.389 33.764 32.500 -0.208 0.000 1.103 96 K HN 0.535 nan 8.250 nan 0.000 0.441 97 E N 1.863 122.030 120.200 -0.055 0.000 2.320 97 E HA -0.234 4.116 4.350 -0.000 0.000 0.234 97 E C 0.453 177.038 176.600 -0.025 0.000 1.183 97 E CA 0.471 56.849 56.400 -0.036 0.000 0.713 97 E CB -1.776 27.902 29.700 -0.036 0.000 1.226 97 E HN 1.205 nan 8.360 nan 0.000 0.382 98 G N 0.231 109.010 108.800 -0.034 0.000 2.187 98 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.261 98 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.261 98 G C -0.042 174.819 174.900 -0.065 0.000 1.000 98 G CA 0.963 46.038 45.100 -0.042 0.000 0.718 98 G HN 0.335 nan 8.290 nan 0.000 0.519 99 E N -0.548 119.625 120.200 -0.044 0.000 2.171 99 E HA 0.609 4.959 4.350 -0.000 0.000 0.271 99 E C -0.052 176.530 176.600 -0.029 0.000 0.916 99 E CA -0.685 55.712 56.400 -0.005 0.000 0.774 99 E CB 1.798 31.605 29.700 0.179 0.000 1.128 99 E HN 0.224 nan 8.360 nan 0.000 0.403 100 V N 5.392 125.193 119.914 -0.189 0.000 2.383 100 V HA 0.360 4.480 4.120 -0.000 0.000 0.275 100 V C -0.857 175.114 176.094 -0.204 0.000 1.036 100 V CA -0.445 61.711 62.300 -0.241 0.000 0.889 100 V CB 0.092 31.670 31.823 -0.409 0.000 0.985 100 V HN 0.586 nan 8.190 nan 0.000 0.459 101 Y N 2.840 123.125 120.300 -0.025 0.000 2.462 101 Y HA 0.689 5.239 4.550 -0.000 0.000 0.346 101 Y C -0.115 176.011 175.900 0.376 0.000 0.976 101 Y CA -0.830 57.362 58.100 0.154 0.000 1.044 101 Y CB 2.291 40.823 38.460 0.119 0.000 1.230 101 Y HN 0.416 nan 8.280 nan 0.000 0.455 102 V N 2.930 123.127 119.914 0.472 0.000 2.656 102 V HA 0.860 4.980 4.120 -0.000 0.000 0.307 102 V C -0.327 175.765 176.094 -0.003 0.000 1.051 102 V CA -0.882 61.588 62.300 0.282 0.000 0.893 102 V CB 1.305 33.168 31.823 0.067 0.000 0.999 102 V HN 0.971 nan 8.190 nan 0.000 0.426 103 A N 4.360 126.886 122.820 -0.490 0.000 2.561 103 A HA 0.416 4.735 4.320 -0.000 0.000 0.234 103 A C 1.498 178.946 177.584 -0.226 0.000 1.055 103 A CA 0.655 52.175 52.037 -0.863 0.000 0.756 103 A CB 0.276 18.855 19.000 -0.702 0.000 0.986 103 A HN 1.691 nan 8.150 nan 0.000 0.505 104 G N 0.608 109.260 108.800 -0.246 0.000 2.511 104 G HA2 0.235 4.195 3.960 -0.000 0.000 0.217 104 G HA3 0.235 4.195 3.960 -0.000 0.000 0.217 104 G C 0.318 175.285 174.900 0.112 0.000 1.133 104 G CA 0.795 45.870 45.100 -0.040 0.000 0.792 104 G HN 0.712 nan 8.290 nan 0.000 0.539 105 E N -0.670 119.553 120.200 0.038 0.000 2.238 105 E HA 0.430 4.780 4.350 -0.000 0.000 0.267 105 E C -0.206 176.216 176.600 -0.296 0.000 0.887 105 E CA -0.785 55.609 56.400 -0.010 0.000 0.769 105 E CB 1.844 31.498 29.700 -0.075 0.000 1.187 105 E HN 0.079 nan 8.360 nan 0.000 0.416 106 K N 2.064 122.053 120.400 -0.685 0.000 2.455 106 K HA 0.060 4.380 4.320 -0.000 0.000 0.269 106 K C -0.336 175.975 176.600 -0.482 0.000 0.972 106 K CA 0.555 56.222 56.287 -1.033 0.000 0.938 106 K CB 0.480 32.511 32.500 -0.782 0.000 0.931 106 K HN 0.555 nan 8.250 nan 0.000 0.507 107 K N 0.000 120.166 120.400 -0.390 0.000 2.780 107 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 107 K CA 0.000 56.166 56.287 -0.202 0.000 0.838 107 K CB 0.000 32.409 32.500 -0.152 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543