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 1f3u_1_F DATA FIRST_RESID 5 DATA SEQUENCE GPSSQNVTEY VVRVPKNTTK KYNIMAFNAA DKVNFATWNQ ARLERDLSNK DATA SEQUENCE KIYQEEEMXX XXXXXXXXRK LREEARRKKY GIVLKEFRPE DQPWLLRVNG DATA SEQUENCE KSGRKFKGIK KGGVTENTSY YIFTQCPDGA FEAFPVHNWY NFTPLARHRT DATA SEQUENCE LTAEEAEEEW ERRN 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 5 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 5 G C 0.000 174.897 174.900 -0.005 0.000 0.946 5 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 6 P HA 0.452 nan 4.420 nan 0.000 0.275 6 P C 1.016 178.313 177.300 -0.004 0.000 1.228 6 P CA -0.322 62.776 63.100 -0.004 0.000 0.786 6 P CB 1.533 33.230 31.700 -0.004 0.000 0.927 7 S N -0.813 114.885 115.700 -0.004 0.000 2.470 7 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 7 S C 0.506 175.103 174.600 -0.004 0.000 1.006 7 S CA 0.410 58.608 58.200 -0.004 0.000 0.934 7 S CB 0.054 63.252 63.200 -0.003 0.000 0.778 7 S HN 0.506 nan 8.310 nan 0.000 0.517 8 S N 0.895 116.592 115.700 -0.004 0.000 2.541 8 S HA 0.591 5.061 4.470 -0.000 0.000 0.271 8 S C -1.362 173.235 174.600 -0.004 0.000 1.133 8 S CA -0.990 57.207 58.200 -0.004 0.000 0.876 8 S CB 2.167 65.365 63.200 -0.004 0.000 1.105 8 S HN 0.429 nan 8.310 nan 0.000 0.470 9 Q N 0.752 120.548 119.800 -0.005 0.000 2.468 9 Q HA 0.364 4.704 4.340 -0.000 0.000 0.263 9 Q C -1.716 174.280 176.000 -0.007 0.000 0.979 9 Q CA -0.846 54.954 55.803 -0.005 0.000 0.932 9 Q CB 0.853 29.588 28.738 -0.005 0.000 1.462 9 Q HN 0.470 nan 8.270 nan 0.000 0.403 10 N N 1.248 119.953 118.700 0.008 0.000 2.440 10 N HA 0.253 4.993 4.740 -0.000 0.000 0.265 10 N C -1.259 174.255 175.510 0.007 0.000 1.239 10 N CA 0.255 53.309 53.050 0.006 0.000 0.909 10 N CB 0.905 39.399 38.487 0.013 0.000 1.066 10 N HN 0.452 nan 8.380 nan 0.000 0.474 11 V N 3.047 122.957 119.914 -0.007 0.000 2.409 11 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 11 V C -0.037 176.030 176.094 -0.046 0.000 1.020 11 V CA -0.684 61.608 62.300 -0.013 0.000 0.848 11 V CB 1.597 33.411 31.823 -0.015 0.000 0.990 11 V HN 0.677 nan 8.190 nan 0.000 0.430 12 T N 4.151 118.666 114.554 -0.065 0.000 2.863 12 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 12 T C -0.655 173.890 174.700 -0.258 0.000 1.009 12 T CA -0.638 61.337 62.100 -0.207 0.000 0.989 12 T CB 1.848 70.527 68.868 -0.314 0.000 1.004 12 T HN 0.700 nan 8.240 nan 0.000 0.455 13 E N 1.516 121.526 120.200 -0.318 0.000 2.171 13 E HA 0.437 4.787 4.350 -0.000 0.000 0.271 13 E C -1.356 175.084 176.600 -0.268 0.000 0.916 13 E CA -0.674 55.615 56.400 -0.185 0.000 0.774 13 E CB 1.635 31.287 29.700 -0.080 0.000 1.128 13 E HN 0.558 nan 8.360 nan 0.000 0.403 14 Y N 0.507 120.879 120.300 0.119 0.000 2.409 14 Y HA 0.266 4.815 4.550 -0.002 0.000 0.343 14 Y C 0.159 176.160 175.900 0.167 0.000 0.973 14 Y CA -1.119 57.090 58.100 0.182 0.000 1.064 14 Y CB 1.303 39.994 38.460 0.384 0.000 1.207 14 Y HN 0.216 nan 8.280 nan 0.000 0.452 15 V N 3.946 124.026 119.914 0.278 0.000 2.740 15 V HA 0.177 4.297 4.120 -0.000 0.000 0.303 15 V C -0.083 176.143 176.094 0.219 0.000 1.054 15 V CA -0.414 61.992 62.300 0.178 0.000 1.106 15 V CB 0.831 32.718 31.823 0.106 0.000 0.957 15 V HN 0.524 nan 8.190 nan 0.000 0.486 16 V N 5.841 125.834 119.914 0.131 0.000 2.540 16 V HA 0.554 4.674 4.120 -0.000 0.000 0.302 16 V C -0.005 176.073 176.094 -0.027 0.000 1.035 16 V CA -0.774 61.576 62.300 0.084 0.000 0.873 16 V CB 1.786 33.645 31.823 0.060 0.000 0.992 16 V HN 0.851 nan 8.190 nan 0.000 0.428 17 R N 2.875 123.317 120.500 -0.096 0.000 2.740 17 R HA 0.775 5.115 4.340 -0.000 0.000 0.282 17 R C -1.475 174.656 176.300 -0.282 0.000 0.969 17 R CA -0.798 55.215 56.100 -0.145 0.000 0.918 17 R CB 2.603 32.839 30.300 -0.107 0.000 1.175 17 R HN 0.462 nan 8.270 nan 0.000 0.464 18 V N 3.775 123.539 119.914 -0.250 0.000 2.315 18 V HA 0.216 4.336 4.120 -0.000 0.000 0.265 18 V C -2.194 173.768 176.094 -0.219 0.000 1.019 18 V CA -1.741 60.373 62.300 -0.309 0.000 0.824 18 V CB 0.886 32.584 31.823 -0.209 0.000 1.072 18 V HN 0.664 nan 8.190 nan 0.000 0.448 19 P HA 0.150 nan 4.420 nan 0.000 0.262 19 P C 0.513 177.805 177.300 -0.012 0.000 1.182 19 P CA 0.216 63.258 63.100 -0.096 0.000 0.761 19 P CB 0.777 32.459 31.700 -0.030 0.000 0.795 20 K N 1.446 121.856 120.400 0.017 0.000 2.348 20 K HA 0.049 4.368 4.320 -0.000 0.000 0.194 20 K C 0.484 177.120 176.600 0.060 0.000 1.052 20 K CA 0.252 56.563 56.287 0.039 0.000 1.004 20 K CB 0.067 32.581 32.500 0.023 0.000 0.873 20 K HN 0.569 nan 8.250 nan 0.000 0.523 21 N N 1.601 120.337 118.700 0.061 0.000 3.188 21 N HA 0.014 4.754 4.740 -0.000 0.000 0.279 21 N C -0.862 174.702 175.510 0.091 0.000 1.213 21 N CA -0.088 52.999 53.050 0.062 0.000 1.138 21 N CB 0.703 39.217 38.487 0.046 0.000 1.417 21 N HN -0.193 nan 8.380 nan 0.000 0.526 22 T N -0.071 114.550 114.554 0.112 0.000 2.887 22 T HA 0.262 4.612 4.350 -0.000 0.000 0.288 22 T C 0.756 175.507 174.700 0.085 0.000 1.021 22 T CA -0.525 61.658 62.100 0.139 0.000 1.000 22 T CB 1.621 70.642 68.868 0.255 0.000 1.034 22 T HN 0.426 nan 8.240 nan 0.000 0.467 23 T N 0.906 115.492 114.554 0.054 0.000 3.215 23 T HA 0.489 4.839 4.350 -0.000 0.000 0.271 23 T C 0.140 174.831 174.700 -0.014 0.000 1.012 23 T CA -0.448 61.663 62.100 0.018 0.000 0.899 23 T CB -0.205 68.667 68.868 0.006 0.000 1.089 23 T HN 0.442 nan 8.240 nan 0.000 0.552 24 K N 0.818 121.211 120.400 -0.012 0.000 2.469 24 K HA 0.572 4.891 4.320 -0.000 0.000 0.254 24 K C -0.973 175.591 176.600 -0.059 0.000 0.939 24 K CA -0.907 55.315 56.287 -0.109 0.000 0.812 24 K CB 1.602 33.939 32.500 -0.272 0.000 1.301 24 K HN -0.111 nan 8.250 nan 0.000 0.433 25 K N 2.120 122.455 120.400 -0.107 0.000 2.182 25 K HA 0.332 4.651 4.320 -0.000 0.000 0.262 25 K C -1.138 175.431 176.600 -0.052 0.000 0.957 25 K CA -0.615 55.678 56.287 0.010 0.000 0.842 25 K CB 1.135 33.622 32.500 -0.021 0.000 1.099 25 K HN 0.446 nan 8.250 nan 0.000 0.438 26 Y N 1.473 121.789 120.300 0.026 0.000 2.328 26 Y HA 0.315 4.864 4.550 -0.001 0.000 0.337 26 Y C 0.604 176.553 175.900 0.081 0.000 1.008 26 Y CA -0.456 57.647 58.100 0.006 0.000 1.129 26 Y CB 1.151 39.597 38.460 -0.024 0.000 1.185 26 Y HN 0.395 nan 8.280 nan 0.000 0.476 27 N N 2.829 121.616 118.700 0.145 0.000 2.328 27 N HA 0.480 5.219 4.740 -0.000 0.000 0.299 27 N C -1.355 174.158 175.510 0.005 0.000 1.179 27 N CA -0.607 52.528 53.050 0.141 0.000 0.793 27 N CB 2.494 41.117 38.487 0.226 0.000 1.366 27 N HN 0.353 nan 8.380 nan 0.000 0.493 28 I N 1.405 121.923 120.570 -0.087 0.000 2.377 28 I HA 0.336 4.506 4.170 -0.000 0.000 0.293 28 I C 0.173 176.157 176.117 -0.222 0.000 0.987 28 I CA -0.390 60.698 61.300 -0.354 0.000 1.185 28 I CB 1.368 38.766 38.000 -1.003 0.000 1.341 28 I HN 0.430 nan 8.210 nan 0.000 0.455 29 M N 6.808 126.268 119.600 -0.232 0.000 2.043 29 M HA 0.644 5.124 4.480 -0.000 0.000 0.322 29 M C -1.129 175.002 176.300 -0.283 0.000 0.962 29 M CA -0.452 54.735 55.300 -0.188 0.000 0.927 29 M CB 1.203 33.562 32.600 -0.402 0.000 1.466 29 M HN 0.641 nan 8.290 nan 0.000 0.412 30 A N 5.121 127.827 122.820 -0.190 0.000 2.304 30 A HA 0.803 5.122 4.320 -0.000 0.000 0.323 30 A C -1.593 175.891 177.584 -0.166 0.000 1.195 30 A CA -0.444 51.526 52.037 -0.111 0.000 0.826 30 A CB 0.461 19.510 19.000 0.082 0.000 1.184 30 A HN 0.832 nan 8.150 nan 0.000 0.496 31 F N 1.747 121.773 119.950 0.127 0.000 2.508 31 F HA 0.361 4.887 4.527 -0.001 0.000 0.325 31 F C 0.673 176.542 175.800 0.116 0.000 1.090 31 F CA -0.768 57.303 58.000 0.119 0.000 0.945 31 F CB 1.612 40.622 39.000 0.016 0.000 1.156 31 F HN 0.595 nan 8.300 nan 0.000 0.463 32 N N 1.508 120.400 118.700 0.321 0.000 2.520 32 N HA 0.147 4.887 4.740 -0.000 0.000 0.273 32 N C 0.804 176.421 175.510 0.178 0.000 1.155 32 N CA 0.319 53.498 53.050 0.215 0.000 0.967 32 N CB 1.724 40.324 38.487 0.188 0.000 1.092 32 N HN 0.851 nan 8.380 nan 0.000 0.457 33 A N 4.062 126.957 122.820 0.126 0.000 1.986 33 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 33 A C 2.073 179.700 177.584 0.073 0.000 1.171 33 A CA 2.044 54.131 52.037 0.083 0.000 0.640 33 A CB -0.760 18.279 19.000 0.065 0.000 0.811 33 A HN 0.802 nan 8.150 nan 0.000 0.451 34 A N -0.292 122.579 122.820 0.084 0.000 2.019 34 A HA -0.154 4.165 4.320 -0.000 0.000 0.219 34 A C 1.533 179.166 177.584 0.083 0.000 1.164 34 A CA 1.674 53.754 52.037 0.072 0.000 0.644 34 A CB -0.386 18.656 19.000 0.070 0.000 0.805 34 A HN 0.487 nan 8.150 nan 0.000 0.449 35 D N -0.368 120.106 120.400 0.123 0.000 2.355 35 D HA 0.045 4.685 4.640 -0.000 0.000 0.218 35 D C -0.203 176.163 176.300 0.110 0.000 1.004 35 D CA 0.269 54.362 54.000 0.154 0.000 0.880 35 D CB -0.142 40.825 40.800 0.279 0.000 0.911 35 D HN 0.411 nan 8.370 nan 0.000 0.528 36 K N 0.445 120.877 120.400 0.053 0.000 4.430 36 K HA -0.154 4.166 4.320 -0.000 0.000 0.283 36 K C -0.627 175.928 176.600 -0.074 0.000 0.845 36 K CA -0.075 56.203 56.287 -0.015 0.000 0.819 36 K CB -1.100 31.397 32.500 -0.006 0.000 1.735 36 K HN -0.008 nan 8.250 nan 0.000 0.429 37 V N 1.729 121.522 119.914 -0.201 0.000 2.546 37 V HA 0.187 4.307 4.120 -0.000 0.000 0.284 37 V C 0.396 176.112 176.094 -0.631 0.000 1.050 37 V CA -0.522 61.519 62.300 -0.432 0.000 0.981 37 V CB 1.480 32.748 31.823 -0.926 0.000 0.990 37 V HN 0.539 nan 8.190 nan 0.000 0.474 38 N N 2.687 121.048 118.700 -0.564 0.000 2.504 38 N HA 0.394 5.134 4.740 -0.000 0.000 0.280 38 N C 0.115 175.189 175.510 -0.727 0.000 1.052 38 N CA -0.601 52.105 53.050 -0.573 0.000 0.887 38 N CB 0.984 39.328 38.487 -0.239 0.000 1.323 38 N HN 0.384 nan 8.380 nan 0.000 0.509 39 F N 1.801 121.330 119.950 -0.701 0.000 2.293 39 F HA 0.010 4.537 4.527 -0.000 0.000 0.300 39 F C 2.285 177.789 175.800 -0.492 0.000 1.086 39 F CA 0.866 58.228 58.000 -1.064 0.000 1.375 39 F CB -0.044 38.407 39.000 -0.916 0.000 1.045 39 F HN 0.629 nan 8.300 nan 0.000 0.516 40 A N 0.220 122.965 122.820 -0.124 0.000 2.019 40 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 40 A C 2.205 179.812 177.584 0.039 0.000 1.164 40 A CA 1.996 54.016 52.037 -0.029 0.000 0.644 40 A CB -1.330 17.650 19.000 -0.032 0.000 0.805 40 A HN 0.410 nan 8.150 nan 0.000 0.449 41 T N -5.004 109.593 114.554 0.071 0.000 3.160 41 T HA 0.003 4.352 4.350 -0.000 0.000 0.257 41 T C 0.006 174.895 174.700 0.315 0.000 1.147 41 T CA -0.177 62.021 62.100 0.162 0.000 1.064 41 T CB -0.408 68.548 68.868 0.146 0.000 0.949 41 T HN 0.359 nan 8.240 nan 0.000 0.526 42 W N 2.788 124.091 121.300 0.005 0.000 2.388 42 W HA 0.530 5.190 4.660 -0.000 0.000 0.308 42 W C 0.728 177.254 176.519 0.012 0.000 1.263 42 W CA -1.975 55.382 57.345 0.019 0.000 1.286 42 W CB -0.041 29.448 29.460 0.049 0.000 1.294 42 W HN 0.079 nan 8.180 nan 0.000 0.493 43 N N 1.573 120.383 118.700 0.185 0.000 2.439 43 N HA -0.024 4.716 4.740 -0.000 0.000 0.176 43 N C 0.118 175.679 175.510 0.085 0.000 1.029 43 N CA 0.614 53.727 53.050 0.106 0.000 0.886 43 N CB 0.456 38.978 38.487 0.057 0.000 1.057 43 N HN 0.625 nan 8.380 nan 0.000 0.437 44 Q N -0.890 118.946 119.800 0.060 0.000 2.522 44 Q HA 0.747 5.087 4.340 -0.000 0.000 0.285 44 Q C -2.025 173.958 176.000 -0.028 0.000 0.982 44 Q CA -1.132 54.688 55.803 0.028 0.000 0.805 44 Q CB 2.301 31.042 28.738 0.004 0.000 1.457 44 Q HN -0.037 nan 8.270 nan 0.000 0.394 45 A N 1.402 124.202 122.820 -0.033 0.000 2.574 45 A HA 0.807 5.126 4.320 -0.000 0.000 0.297 45 A C -1.504 176.041 177.584 -0.066 0.000 1.062 45 A CA -0.878 51.096 52.037 -0.105 0.000 0.686 45 A CB 1.905 20.806 19.000 -0.165 0.000 1.285 45 A HN 0.670 nan 8.150 nan 0.000 0.403 46 R N 0.034 120.493 120.500 -0.069 0.000 2.637 46 R HA 0.712 5.052 4.340 -0.000 0.000 0.291 46 R C -1.747 174.536 176.300 -0.028 0.000 0.963 46 R CA -0.811 55.269 56.100 -0.033 0.000 0.901 46 R CB 2.148 32.441 30.300 -0.011 0.000 1.160 46 R HN 0.510 nan 8.270 nan 0.000 0.457 47 L N 1.945 123.157 121.223 -0.018 0.000 2.446 47 L HA 0.411 4.751 4.340 -0.000 0.000 0.268 47 L C -1.318 175.644 176.870 0.153 0.000 0.975 47 L CA -0.010 54.820 54.840 -0.017 0.000 0.848 47 L CB 1.691 43.594 42.059 -0.260 0.000 1.225 47 L HN 0.657 nan 8.230 nan 0.000 0.410 48 E N 3.671 124.068 120.200 0.328 0.000 2.367 48 E HA 0.550 4.900 4.350 -0.000 0.000 0.273 48 E C -0.953 175.857 176.600 0.350 0.000 0.903 48 E CA -1.139 55.480 56.400 0.364 0.000 0.764 48 E CB 1.719 31.516 29.700 0.161 0.000 1.252 48 E HN 0.297 nan 8.360 nan 0.000 0.446 49 R N 1.712 122.249 120.500 0.061 0.000 2.442 49 R HA 0.079 4.419 4.340 -0.000 0.000 0.291 49 R C -0.549 175.684 176.300 -0.112 0.000 1.069 49 R CA -0.131 55.814 56.100 -0.258 0.000 1.022 49 R CB 0.189 30.260 30.300 -0.382 0.000 0.976 49 R HN 0.508 nan 8.270 nan 0.000 0.443 50 D N 3.901 124.224 120.400 -0.129 0.000 2.365 50 D HA 0.074 4.713 4.640 -0.000 0.000 0.237 50 D C 0.435 176.666 176.300 -0.116 0.000 1.190 50 D CA -0.232 53.715 54.000 -0.088 0.000 0.867 50 D CB 0.610 41.360 40.800 -0.083 0.000 1.050 50 D HN 0.407 nan 8.370 nan 0.000 0.491 51 L N 2.756 123.931 121.223 -0.080 0.000 2.685 51 L HA 0.118 4.458 4.340 -0.000 0.000 0.233 51 L C 1.902 178.741 176.870 -0.051 0.000 1.173 51 L CA -0.262 54.537 54.840 -0.068 0.000 0.961 51 L CB -0.016 42.017 42.059 -0.043 0.000 1.217 51 L HN 0.214 nan 8.230 nan 0.000 0.478 52 S N 0.479 116.144 115.700 -0.059 0.000 2.368 52 S HA -0.137 4.332 4.470 -0.000 0.000 0.225 52 S C 0.821 175.397 174.600 -0.041 0.000 1.030 52 S CA 1.349 59.523 58.200 -0.042 0.000 0.999 52 S CB -0.282 62.891 63.200 -0.045 0.000 0.844 52 S HN 0.567 nan 8.310 nan 0.000 0.459 53 N N 0.889 119.541 118.700 -0.080 0.000 3.234 53 N HA 0.244 4.984 4.740 -0.000 0.000 0.272 53 N C 0.489 175.989 175.510 -0.017 0.000 1.254 53 N CA -0.159 52.850 53.050 -0.069 0.000 1.087 53 N CB 0.715 39.106 38.487 -0.159 0.000 1.356 53 N HN 0.192 nan 8.380 nan 0.000 0.511 54 K N 0.546 120.976 120.400 0.050 0.000 2.211 54 K HA 0.025 4.345 4.320 -0.000 0.000 0.201 54 K C -0.151 176.548 176.600 0.165 0.000 1.052 54 K CA 0.869 57.228 56.287 0.120 0.000 0.973 54 K CB 0.213 32.746 32.500 0.055 0.000 0.766 54 K HN 0.239 nan 8.250 nan 0.000 0.466 55 K N 0.966 121.411 120.400 0.075 0.000 2.427 55 K HA 0.449 4.769 4.320 -0.000 0.000 0.252 55 K C -0.705 175.839 176.600 -0.094 0.000 0.931 55 K CA -0.752 55.504 56.287 -0.051 0.000 0.793 55 K CB 1.571 33.981 32.500 -0.149 0.000 1.211 55 K HN 0.106 nan 8.250 nan 0.000 0.426 56 I N -1.488 118.955 120.570 -0.212 0.000 2.686 56 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 56 I C -1.561 174.338 176.117 -0.363 0.000 1.114 56 I CA -1.154 60.044 61.300 -0.170 0.000 1.038 56 I CB 1.683 39.673 38.000 -0.017 0.000 1.238 56 I HN 0.574 nan 8.210 nan 0.000 0.420 57 Y N 3.997 124.261 120.300 -0.060 0.000 2.328 57 Y HA 0.490 5.040 4.550 -0.000 0.000 0.337 57 Y C 0.086 175.933 175.900 -0.089 0.000 1.008 57 Y CA -0.201 57.850 58.100 -0.081 0.000 1.129 57 Y CB 1.660 40.090 38.460 -0.049 0.000 1.185 57 Y HN 0.579 nan 8.280 nan 0.000 0.476 58 Q N 2.898 122.704 119.800 0.009 0.000 2.333 58 Q HA 0.243 4.583 4.340 -0.000 0.000 0.267 58 Q C -0.982 175.027 176.000 0.015 0.000 1.012 58 Q CA -0.893 54.893 55.803 -0.029 0.000 0.824 58 Q CB 1.522 30.175 28.738 -0.141 0.000 1.290 58 Q HN 0.734 nan 8.270 nan 0.000 0.449 59 E N 2.709 122.929 120.200 0.034 0.000 2.360 59 E HA 0.023 4.373 4.350 -0.000 0.000 0.269 59 E C -1.065 175.618 176.600 0.137 0.000 1.022 59 E CA 0.089 56.537 56.400 0.081 0.000 0.887 59 E CB 0.769 30.488 29.700 0.032 0.000 0.990 59 E HN 0.548 nan 8.360 nan 0.000 0.426 60 E N 3.807 124.114 120.200 0.178 0.000 2.292 60 E HA 0.143 4.493 4.350 -0.000 0.000 0.272 60 E C -1.147 175.469 176.600 0.028 0.000 0.881 60 E CA -0.776 55.693 56.400 0.115 0.000 0.754 60 E CB 1.309 31.020 29.700 0.018 0.000 1.201 60 E HN 0.494 nan 8.360 nan 0.000 0.425 61 E N 3.634 123.716 120.200 -0.197 0.000 2.413 61 E HA 0.007 4.357 4.350 -0.000 0.000 0.263 61 E C -0.024 176.404 176.600 -0.287 0.000 1.015 61 E CA -0.211 55.834 56.400 -0.592 0.000 0.916 61 E CB 0.647 30.022 29.700 -0.542 0.000 0.947 61 E HN 0.518 nan 8.360 nan 0.000 0.440 74 K N 1.228 121.623 120.400 -0.007 0.000 2.532 74 K HA 0.409 4.728 4.320 -0.000 0.000 0.265 74 K C -0.758 175.838 176.600 -0.007 0.000 0.948 74 K CA -0.889 55.394 56.287 -0.006 0.000 0.842 74 K CB 1.959 34.456 32.500 -0.006 0.000 1.392 74 K HN 0.300 nan 8.250 nan 0.000 0.436 75 L N 1.980 123.200 121.223 -0.005 0.000 2.483 75 L HA 0.151 4.491 4.340 -0.000 0.000 0.276 75 L C 0.774 177.641 176.870 -0.006 0.000 1.213 75 L CA -0.449 54.388 54.840 -0.005 0.000 0.843 75 L CB 0.178 42.236 42.059 -0.002 0.000 1.107 75 L HN 0.487 nan 8.230 nan 0.000 0.487 76 R N 2.521 123.016 120.500 -0.007 0.000 2.507 76 R HA -0.021 4.319 4.340 -0.000 0.000 0.341 76 R C -0.176 176.122 176.300 -0.004 0.000 0.960 76 R CA -0.172 55.923 56.100 -0.009 0.000 1.032 76 R CB -0.173 30.121 30.300 -0.009 0.000 0.933 76 R HN 0.516 nan 8.270 nan 0.000 0.418 77 E N 1.943 122.140 120.200 -0.004 0.000 3.304 77 E HA -0.229 4.121 4.350 -0.000 0.000 0.302 77 E C -0.431 176.175 176.600 0.010 0.000 0.892 77 E CA 1.097 57.499 56.400 0.004 0.000 1.000 77 E CB 0.216 29.921 29.700 0.008 0.000 1.014 77 E HN 0.344 nan 8.360 nan 0.000 0.500 78 E N 1.886 122.093 120.200 0.013 0.000 1.795 78 E HA 0.214 4.564 4.350 -0.000 0.000 0.261 78 E C 0.523 177.135 176.600 0.019 0.000 1.238 78 E CA 0.554 56.962 56.400 0.013 0.000 1.001 78 E CB -0.118 29.589 29.700 0.011 0.000 1.065 78 E HN 0.598 nan 8.360 nan 0.000 0.418 79 A N 4.170 127.002 122.820 0.020 0.000 2.536 79 A HA -0.350 3.970 4.320 -0.000 0.000 0.341 79 A C 1.148 178.751 177.584 0.032 0.000 1.524 79 A CA 2.020 54.072 52.037 0.025 0.000 1.173 79 A CB -0.632 18.379 19.000 0.018 0.000 0.847 79 A HN 0.715 nan 8.150 nan 0.000 0.416 80 R N -2.931 117.592 120.500 0.038 0.000 2.361 80 R HA 0.110 4.449 4.340 -0.000 0.000 0.233 80 R C 0.108 176.437 176.300 0.049 0.000 0.668 80 R CA 0.096 56.219 56.100 0.039 0.000 0.890 80 R CB 0.556 30.870 30.300 0.023 0.000 1.565 80 R HN 0.440 nan 8.270 nan 0.000 0.480 81 R N 0.800 121.335 120.500 0.058 0.000 2.718 81 R HA 0.269 4.609 4.340 -0.000 0.000 0.307 81 R C -0.553 175.797 176.300 0.083 0.000 1.244 81 R CA -0.687 55.451 56.100 0.063 0.000 1.348 81 R CB 0.798 31.120 30.300 0.037 0.000 1.304 81 R HN -0.303 nan 8.270 nan 0.000 0.663 82 K N 1.496 121.984 120.400 0.148 0.000 2.154 82 K HA 0.275 4.595 4.320 -0.000 0.000 0.264 82 K C 0.074 176.784 176.600 0.183 0.000 1.008 82 K CA -0.331 56.028 56.287 0.120 0.000 0.937 82 K CB 1.426 33.988 32.500 0.104 0.000 1.002 82 K HN 0.052 nan 8.250 nan 0.000 0.469 83 K N 1.631 122.027 120.400 -0.005 0.000 2.143 83 K HA 0.301 4.621 4.320 -0.000 0.000 0.272 83 K C -0.903 175.630 176.600 -0.112 0.000 1.001 83 K CA -0.315 55.994 56.287 0.037 0.000 0.915 83 K CB 0.659 33.147 32.500 -0.019 0.000 1.047 83 K HN 0.320 nan 8.250 nan 0.000 0.458 84 Y N -0.708 119.585 120.300 -0.012 0.000 2.581 84 Y HA 0.569 5.119 4.550 -0.001 0.000 0.345 84 Y C 0.524 176.414 175.900 -0.017 0.000 1.036 84 Y CA -0.788 57.304 58.100 -0.014 0.000 1.042 84 Y CB 2.443 40.895 38.460 -0.013 0.000 1.289 84 Y HN 0.716 nan 8.280 nan 0.000 0.471 85 G N 0.507 109.391 108.800 0.141 0.000 3.086 85 G HA2 0.756 4.716 3.960 -0.000 0.000 0.282 85 G HA3 0.756 4.716 3.960 -0.000 0.000 0.282 85 G C -1.467 173.478 174.900 0.075 0.000 1.343 85 G CA -0.964 44.179 45.100 0.070 0.000 0.895 85 G HN 0.733 nan 8.290 nan 0.000 0.557 86 I N -2.661 117.936 120.570 0.044 0.000 2.934 86 I HA 0.859 5.029 4.170 -0.000 0.000 0.306 86 I C -1.275 174.884 176.117 0.070 0.000 1.110 86 I CA -1.279 60.058 61.300 0.061 0.000 1.019 86 I CB 2.296 40.328 38.000 0.053 0.000 1.227 86 I HN 0.290 nan 8.210 nan 0.000 0.434 87 V N 4.332 124.286 119.914 0.065 0.000 2.709 87 V HA 0.350 4.470 4.120 -0.000 0.000 0.308 87 V C -0.512 175.559 176.094 -0.039 0.000 1.062 87 V CA -0.677 61.628 62.300 0.009 0.000 0.901 87 V CB 2.074 33.854 31.823 -0.072 0.000 1.003 87 V HN 0.646 nan 8.190 nan 0.000 0.425 88 L N 6.241 127.423 121.223 -0.069 0.000 2.369 88 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 88 L C -0.090 176.581 176.870 -0.331 0.000 1.108 88 L CA 0.442 55.113 54.840 -0.281 0.000 0.852 88 L CB 0.163 42.105 42.059 -0.196 0.000 1.169 88 L HN 0.457 nan 8.230 nan 0.000 0.452 89 K N 5.777 125.890 120.400 -0.478 0.000 2.307 89 K HA 0.426 4.746 4.320 -0.000 0.000 0.263 89 K C -0.732 175.627 176.600 -0.402 0.000 0.973 89 K CA -0.360 55.536 56.287 -0.651 0.000 0.846 89 K CB 1.532 33.270 32.500 -1.269 0.000 1.100 89 K HN 0.622 nan 8.250 nan 0.000 0.438 90 E N 2.347 122.465 120.200 -0.136 0.000 2.221 90 E HA 0.407 4.757 4.350 -0.000 0.000 0.268 90 E C -0.561 176.124 176.600 0.141 0.000 0.933 90 E CA -0.840 55.580 56.400 0.033 0.000 0.809 90 E CB 1.363 31.083 29.700 0.032 0.000 1.190 90 E HN 0.220 nan 8.360 nan 0.000 0.406 91 F N 0.863 120.924 119.950 0.185 0.000 2.422 91 F HA 0.348 4.875 4.527 -0.000 0.000 0.333 91 F C 1.043 176.860 175.800 0.028 0.000 1.095 91 F CA -0.807 57.261 58.000 0.112 0.000 1.038 91 F CB 1.113 40.149 39.000 0.060 0.000 1.156 91 F HN 0.054 nan 8.300 nan 0.000 0.483 92 R N 3.061 123.657 120.500 0.160 0.000 2.539 92 R HA 0.176 4.516 4.340 -0.000 0.000 0.275 92 R C -1.870 174.462 176.300 0.053 0.000 1.077 92 R CA -1.399 54.745 56.100 0.073 0.000 1.097 92 R CB 0.123 30.439 30.300 0.026 0.000 1.018 92 R HN 0.334 nan 8.270 nan 0.000 0.483 93 P HA -0.211 nan 4.420 nan 0.000 0.217 93 P C 0.279 177.515 177.300 -0.107 0.000 1.148 93 P CA 1.320 64.385 63.100 -0.057 0.000 0.828 93 P CB 0.159 31.824 31.700 -0.059 0.000 0.783 94 E N -0.730 119.436 120.200 -0.057 0.000 2.333 94 E HA -0.143 4.207 4.350 -0.000 0.000 0.198 94 E C 0.594 177.162 176.600 -0.054 0.000 1.007 94 E CA 0.847 57.215 56.400 -0.053 0.000 0.845 94 E CB -0.502 29.200 29.700 0.003 0.000 0.766 94 E HN 0.424 nan 8.360 nan 0.000 0.507 95 D N 0.540 120.917 120.400 -0.037 0.000 2.369 95 D HA 0.041 4.680 4.640 -0.000 0.000 0.211 95 D C 0.317 176.568 176.300 -0.083 0.000 1.077 95 D CA 0.187 54.174 54.000 -0.022 0.000 0.842 95 D CB 0.395 41.223 40.800 0.047 0.000 0.947 95 D HN 0.060 nan 8.370 nan 0.000 0.509 96 Q N 1.741 121.446 119.800 -0.159 0.000 2.299 96 Q HA 0.262 4.602 4.340 -0.000 0.000 0.246 96 Q C -2.113 173.711 176.000 -0.293 0.000 0.935 96 Q CA -1.533 54.120 55.803 -0.250 0.000 0.887 96 Q CB 1.134 29.725 28.738 -0.246 0.000 1.223 96 Q HN 0.110 nan 8.270 nan 0.000 0.439 97 P HA 0.113 nan 4.420 nan 0.000 0.274 97 P C -0.886 176.264 177.300 -0.249 0.000 1.246 97 P CA -0.276 62.690 63.100 -0.223 0.000 0.795 97 P CB 0.628 32.214 31.700 -0.190 0.000 1.006 98 W N 0.611 121.774 121.300 -0.228 0.000 2.381 98 W HA 0.517 5.177 4.660 0.000 0.000 0.329 98 W C 0.060 176.548 176.519 -0.052 0.000 1.157 98 W CA -0.613 56.644 57.345 -0.147 0.000 1.240 98 W CB 1.155 30.533 29.460 -0.137 0.000 1.199 98 W HN 0.116 nan 8.180 nan 0.000 0.579 99 L N 5.065 126.490 121.223 0.336 0.000 2.325 99 L HA 0.515 4.855 4.340 -0.000 0.000 0.281 99 L C -1.384 175.649 176.870 0.271 0.000 1.004 99 L CA -1.137 53.841 54.840 0.231 0.000 0.823 99 L CB 1.062 43.192 42.059 0.117 0.000 1.236 99 L HN 0.338 nan 8.230 nan 0.000 0.415 100 L N 5.987 127.401 121.223 0.317 0.000 2.287 100 L HA 0.521 4.861 4.340 -0.000 0.000 0.287 100 L C -0.804 176.158 176.870 0.154 0.000 1.022 100 L CA -0.025 54.938 54.840 0.205 0.000 0.814 100 L CB 1.166 43.345 42.059 0.199 0.000 1.217 100 L HN 0.553 nan 8.230 nan 0.000 0.420 101 R N 4.650 125.165 120.500 0.026 0.000 2.409 101 R HA 0.652 4.991 4.340 -0.000 0.000 0.313 101 R C -1.332 174.887 176.300 -0.135 0.000 0.953 101 R CA -0.811 55.271 56.100 -0.029 0.000 0.849 101 R CB 1.959 32.247 30.300 -0.020 0.000 1.171 101 R HN 0.461 nan 8.270 nan 0.000 0.458 102 V N 3.430 123.219 119.914 -0.209 0.000 2.547 102 V HA 0.172 4.291 4.120 -0.000 0.000 0.299 102 V C 0.399 176.362 176.094 -0.219 0.000 1.040 102 V CA -0.968 61.111 62.300 -0.368 0.000 0.913 102 V CB 1.591 32.964 31.823 -0.749 0.000 0.992 102 V HN 0.859 nan 8.190 nan 0.000 0.449 103 N N 2.987 121.586 118.700 -0.168 0.000 2.727 103 N HA -0.178 4.562 4.740 -0.000 0.000 0.249 103 N C 0.548 176.020 175.510 -0.063 0.000 1.048 103 N CA 1.518 54.516 53.050 -0.086 0.000 0.714 103 N CB -1.121 37.325 38.487 -0.069 0.000 0.959 103 N HN 1.663 nan 8.380 nan 0.000 0.544 104 G N -0.265 108.499 108.800 -0.061 0.000 2.750 104 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.228 104 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.228 104 G C 0.854 175.728 174.900 -0.044 0.000 1.367 104 G CA 0.568 45.642 45.100 -0.043 0.000 0.871 104 G HN 0.278 nan 8.290 nan 0.000 0.560 105 K N 0.209 120.590 120.400 -0.032 0.000 2.107 105 K HA -0.123 4.197 4.320 -0.000 0.000 0.211 105 K C 2.928 179.506 176.600 -0.036 0.000 1.049 105 K CA 2.782 59.051 56.287 -0.030 0.000 0.927 105 K CB -0.428 32.059 32.500 -0.022 0.000 0.714 105 K HN 0.929 nan 8.250 nan 0.000 0.452 106 S N -0.869 114.809 115.700 -0.036 0.000 2.575 106 S HA 0.192 4.662 4.470 -0.000 0.000 0.215 106 S C 1.127 175.697 174.600 -0.050 0.000 0.966 106 S CA -0.189 57.988 58.200 -0.038 0.000 0.911 106 S CB -0.067 63.116 63.200 -0.028 0.000 0.780 106 S HN 0.262 nan 8.310 nan 0.000 0.514 107 G N 1.286 110.049 108.800 -0.062 0.000 2.588 107 G HA2 0.438 4.397 3.960 -0.000 0.000 0.278 107 G HA3 0.438 4.397 3.960 -0.000 0.000 0.278 107 G C -0.262 174.571 174.900 -0.112 0.000 1.307 107 G CA -1.096 43.955 45.100 -0.082 0.000 1.016 107 G HN 0.387 nan 8.290 nan 0.000 0.503 108 R N -0.301 120.113 120.500 -0.142 0.000 2.539 108 R HA 0.347 4.686 4.340 -0.000 0.000 0.275 108 R C -0.391 175.746 176.300 -0.272 0.000 1.077 108 R CA 0.138 56.093 56.100 -0.243 0.000 1.097 108 R CB 0.732 30.879 30.300 -0.256 0.000 1.018 108 R HN 0.365 nan 8.270 nan 0.000 0.483 109 K N 2.158 122.318 120.400 -0.401 0.000 2.378 109 K HA 0.439 4.759 4.320 -0.000 0.000 0.252 109 K C -1.277 175.116 176.600 -0.345 0.000 0.931 109 K CA -0.527 55.633 56.287 -0.211 0.000 0.794 109 K CB 1.657 34.098 32.500 -0.099 0.000 1.181 109 K HN 0.264 nan 8.250 nan 0.000 0.425 110 F N 1.032 121.070 119.950 0.147 0.000 2.576 110 F HA 0.427 4.954 4.527 -0.000 0.000 0.313 110 F C -0.085 175.856 175.800 0.235 0.000 1.078 110 F CA -0.946 57.214 58.000 0.266 0.000 0.921 110 F CB 1.901 41.177 39.000 0.459 0.000 1.232 110 F HN 0.215 nan 8.300 nan 0.000 0.459 111 K N 1.106 121.678 120.400 0.286 0.000 2.206 111 K HA 0.720 5.039 4.320 -0.000 0.000 0.264 111 K C -0.407 176.077 176.600 -0.194 0.000 0.967 111 K CA -0.526 55.742 56.287 -0.033 0.000 0.844 111 K CB 1.466 33.683 32.500 -0.471 0.000 1.099 111 K HN 0.882 nan 8.250 nan 0.000 0.441 112 G N 5.081 113.572 108.800 -0.514 0.000 2.370 112 G HA2 0.478 4.438 3.960 -0.000 0.000 0.317 112 G HA3 0.478 4.438 3.960 -0.000 0.000 0.317 112 G C -0.650 174.018 174.900 -0.386 0.000 1.162 112 G CA -0.677 43.702 45.100 -1.201 0.000 0.922 112 G HN 0.587 nan 8.290 nan 0.000 0.454 113 I N 1.658 122.121 120.570 -0.179 0.000 2.404 113 I HA 0.290 4.460 4.170 -0.000 0.000 0.293 113 I C 0.396 176.574 176.117 0.101 0.000 0.992 113 I CA -0.919 60.386 61.300 0.008 0.000 1.149 113 I CB 2.192 40.193 38.000 0.002 0.000 1.315 113 I HN 0.367 nan 8.210 nan 0.000 0.446 114 K N 6.111 126.562 120.400 0.085 0.000 2.401 114 K HA 0.080 4.399 4.320 -0.000 0.000 0.278 114 K C -0.036 176.500 176.600 -0.107 0.000 1.018 114 K CA -0.207 55.985 56.287 -0.158 0.000 0.981 114 K CB 0.631 33.006 32.500 -0.208 0.000 0.933 114 K HN 0.441 nan 8.250 nan 0.000 0.477 115 K N 2.898 123.226 120.400 -0.121 0.000 2.339 115 K HA 0.118 4.438 4.320 -0.000 0.000 0.286 115 K C 0.016 176.539 176.600 -0.129 0.000 1.050 115 K CA -0.258 55.957 56.287 -0.120 0.000 0.956 115 K CB 0.635 32.999 32.500 -0.227 0.000 0.990 115 K HN 0.823 nan 8.250 nan 0.000 0.475 116 G N 2.668 111.406 108.800 -0.103 0.000 2.559 116 G HA2 0.088 4.047 3.960 -0.000 0.000 0.235 116 G HA3 0.088 4.047 3.960 -0.000 0.000 0.235 116 G C 0.802 175.649 174.900 -0.088 0.000 1.266 116 G CA -0.157 44.891 45.100 -0.086 0.000 0.847 116 G HN 0.842 nan 8.290 nan 0.000 0.583 117 G N -0.974 107.785 108.800 -0.069 0.000 2.248 117 G HA2 0.258 4.217 3.960 -0.000 0.000 0.168 117 G HA3 0.258 4.217 3.960 -0.000 0.000 0.168 117 G C 0.134 175.003 174.900 -0.052 0.000 1.581 117 G CA 1.473 46.541 45.100 -0.054 0.000 0.954 117 G HN 1.756 nan 8.290 nan 0.000 0.385 118 V N -1.229 118.661 119.914 -0.040 0.000 2.888 118 V HA -0.080 4.040 4.120 -0.000 0.000 0.422 118 V C 0.189 176.268 176.094 -0.025 0.000 0.683 118 V CA -0.273 62.005 62.300 -0.035 0.000 1.952 118 V CB -1.055 30.741 31.823 -0.045 0.000 2.454 118 V HN 1.052 nan 8.190 nan 0.000 0.484 119 T N 5.343 119.885 114.554 -0.021 0.000 2.946 119 T HA 0.371 4.721 4.350 -0.000 0.000 0.312 119 T C -0.016 174.674 174.700 -0.017 0.000 1.066 119 T CA 0.870 62.961 62.100 -0.016 0.000 1.138 119 T CB 0.866 69.725 68.868 -0.014 0.000 1.014 119 T HN 0.792 nan 8.240 nan 0.000 0.544 120 E N 0.621 120.813 120.200 -0.013 0.000 2.407 120 E HA 0.268 4.618 4.350 -0.000 0.000 0.279 120 E C -0.256 176.335 176.600 -0.014 0.000 1.012 120 E CA -0.777 55.613 56.400 -0.017 0.000 0.800 120 E CB 0.984 30.672 29.700 -0.020 0.000 1.276 120 E HN 0.645 nan 8.360 nan 0.000 0.452 121 N N 0.667 119.354 118.700 -0.022 0.000 2.200 121 N HA 0.070 4.810 4.740 -0.000 0.000 0.224 121 N C -0.566 174.927 175.510 -0.027 0.000 1.179 121 N CA -0.004 53.035 53.050 -0.019 0.000 0.877 121 N CB 1.081 39.556 38.487 -0.021 0.000 1.072 121 N HN 0.424 nan 8.380 nan 0.000 0.519 122 T N -2.219 112.311 114.554 -0.040 0.000 2.792 122 T HA 0.692 5.042 4.350 -0.000 0.000 0.303 122 T C -0.880 173.780 174.700 -0.067 0.000 1.310 122 T CA -0.588 61.474 62.100 -0.064 0.000 1.007 122 T CB 1.974 70.767 68.868 -0.126 0.000 1.335 122 T HN 0.211 nan 8.240 nan 0.000 0.504 123 S N -0.336 115.319 115.700 -0.075 0.000 2.588 123 S HA 0.661 5.130 4.470 -0.000 0.000 0.269 123 S C -1.891 172.687 174.600 -0.038 0.000 1.157 123 S CA -1.093 57.089 58.200 -0.030 0.000 0.824 123 S CB 0.639 63.894 63.200 0.093 0.000 1.126 123 S HN 0.779 nan 8.310 nan 0.000 0.464 124 Y N 0.176 120.591 120.300 0.193 0.000 2.352 124 Y HA 0.667 5.217 4.550 -0.001 0.000 0.326 124 Y C -0.562 175.432 175.900 0.157 0.000 1.166 124 Y CA -0.213 58.036 58.100 0.248 0.000 1.182 124 Y CB 1.047 39.675 38.460 0.281 0.000 1.216 124 Y HN 0.690 nan 8.280 nan 0.000 0.474 125 Y N 1.971 122.494 120.300 0.373 0.000 2.512 125 Y HA 0.449 4.998 4.550 -0.001 0.000 0.348 125 Y C -0.695 175.421 175.900 0.360 0.000 0.990 125 Y CA -1.282 57.005 58.100 0.311 0.000 1.033 125 Y CB 1.402 40.053 38.460 0.318 0.000 1.259 125 Y HN 0.288 nan 8.280 nan 0.000 0.461 126 I N 3.598 124.383 120.570 0.359 0.000 2.331 126 I HA 0.216 4.385 4.170 -0.000 0.000 0.292 126 I C -0.735 175.613 176.117 0.385 0.000 0.998 126 I CA -0.758 60.737 61.300 0.325 0.000 1.267 126 I CB 0.213 38.322 38.000 0.181 0.000 1.386 126 I HN 0.478 nan 8.210 nan 0.000 0.476 127 F N 4.503 124.561 119.950 0.180 0.000 2.411 127 F HA 0.350 4.877 4.527 -0.001 0.000 0.352 127 F C 0.800 176.748 175.800 0.247 0.000 1.123 127 F CA -0.535 57.587 58.000 0.202 0.000 1.044 127 F CB 1.808 40.895 39.000 0.145 0.000 1.135 127 F HN 0.455 nan 8.300 nan 0.000 0.461 128 T N 0.824 115.581 114.554 0.337 0.000 2.940 128 T HA 0.470 4.819 4.350 -0.000 0.000 0.288 128 T C -0.901 173.848 174.700 0.081 0.000 1.033 128 T CA -0.874 61.357 62.100 0.219 0.000 1.033 128 T CB 2.113 71.103 68.868 0.203 0.000 1.079 128 T HN 0.621 nan 8.240 nan 0.000 0.496 129 Q N 0.476 120.201 119.800 -0.126 0.000 2.340 129 Q HA 0.528 4.867 4.340 -0.000 0.000 0.268 129 Q C -1.017 174.832 176.000 -0.252 0.000 1.031 129 Q CA -0.900 54.623 55.803 -0.467 0.000 0.804 129 Q CB 1.451 29.703 28.738 -0.809 0.000 1.286 129 Q HN 0.949 nan 8.270 nan 0.000 0.448 130 C N 4.157 123.323 119.300 -0.224 0.000 2.500 130 C HA 0.236 4.696 4.460 -0.000 0.000 0.367 130 C C -1.097 173.827 174.990 -0.111 0.000 1.283 130 C CA -1.103 57.847 59.018 -0.113 0.000 2.456 130 C CB 0.162 27.861 27.740 -0.068 0.000 2.457 130 C HN 0.802 nan 8.230 nan 0.000 0.632 131 P HA -0.118 nan 4.420 nan 0.000 0.219 131 P C 0.828 178.108 177.300 -0.032 0.000 1.146 131 P CA 1.416 64.487 63.100 -0.047 0.000 0.808 131 P CB -0.078 31.605 31.700 -0.028 0.000 0.779 132 D N -2.112 118.274 120.400 -0.024 0.000 2.340 132 D HA 0.072 4.712 4.640 -0.000 0.000 0.220 132 D C 1.463 177.783 176.300 0.034 0.000 1.039 132 D CA 0.713 54.716 54.000 0.006 0.000 0.866 132 D CB -0.612 40.195 40.800 0.011 0.000 0.913 132 D HN 0.239 nan 8.370 nan 0.000 0.523 133 G N -0.215 108.574 108.800 -0.019 0.000 2.254 133 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.225 133 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.225 133 G C 0.574 175.433 174.900 -0.068 0.000 1.003 133 G CA 0.133 45.241 45.100 0.014 0.000 0.622 133 G HN 0.808 nan 8.290 nan 0.000 0.507 134 A N 0.244 123.052 122.820 -0.021 0.000 2.498 134 A HA 0.605 4.925 4.320 -0.000 0.000 0.239 134 A C -0.128 177.371 177.584 -0.143 0.000 1.068 134 A CA 0.394 52.441 52.037 0.018 0.000 0.766 134 A CB 0.057 19.077 19.000 0.032 0.000 1.003 134 A HN 0.680 nan 8.150 nan 0.000 0.497 135 F N 0.394 120.350 119.950 0.009 0.000 2.422 135 F HA 0.396 4.924 4.527 0.001 0.000 0.333 135 F C 0.754 176.468 175.800 -0.143 0.000 1.095 135 F CA 0.095 58.077 58.000 -0.030 0.000 1.038 135 F CB 1.765 40.800 39.000 0.059 0.000 1.156 135 F HN 0.586 nan 8.300 nan 0.000 0.483 136 E N 1.923 122.108 120.200 -0.025 0.000 2.191 136 E HA 0.655 5.005 4.350 -0.000 0.000 0.263 136 E C -1.134 175.133 176.600 -0.555 0.000 0.881 136 E CA -0.907 55.326 56.400 -0.279 0.000 0.757 136 E CB 1.969 31.608 29.700 -0.102 0.000 1.147 136 E HN 0.609 nan 8.360 nan 0.000 0.414 137 A N 3.556 125.828 122.820 -0.914 0.000 2.330 137 A HA 0.753 5.073 4.320 -0.000 0.000 0.327 137 A C -1.213 175.831 177.584 -0.899 0.000 1.155 137 A CA -0.490 50.993 52.037 -0.923 0.000 0.803 137 A CB 0.373 18.636 19.000 -1.229 0.000 1.208 137 A HN 0.505 nan 8.150 nan 0.000 0.477 138 F N 2.606 122.442 119.950 -0.190 0.000 2.556 138 F HA 0.531 5.057 4.527 -0.001 0.000 0.314 138 F C -2.227 173.386 175.800 -0.312 0.000 1.106 138 F CA -2.295 55.526 58.000 -0.298 0.000 0.911 138 F CB 2.491 40.947 39.000 -0.906 0.000 1.190 138 F HN 0.349 nan 8.300 nan 0.000 0.448 139 P HA 0.118 nan 4.420 nan 0.000 0.275 139 P C -0.590 176.621 177.300 -0.148 0.000 1.227 139 P CA -0.133 62.567 63.100 -0.666 0.000 0.781 139 P CB 1.656 33.023 31.700 -0.554 0.000 0.906 140 V N 4.205 124.073 119.914 -0.076 0.000 2.470 140 V HA -0.027 4.093 4.120 -0.000 0.000 0.276 140 V C 2.100 178.305 176.094 0.185 0.000 1.040 140 V CA 0.237 62.614 62.300 0.128 0.000 1.008 140 V CB -0.321 31.620 31.823 0.198 0.000 0.990 140 V HN 0.738 nan 8.190 nan 0.000 0.477 141 H N 5.091 124.233 119.070 0.120 0.000 2.276 141 H HA 0.107 4.663 4.556 -0.000 0.000 0.307 141 H C 0.398 175.796 175.328 0.118 0.000 1.061 141 H CA 0.848 56.967 56.048 0.117 0.000 1.336 141 H CB 0.616 30.464 29.762 0.144 0.000 1.396 141 H HN 0.623 nan 8.280 nan 0.000 0.503 142 N N -0.730 117.976 118.700 0.010 0.000 2.321 142 N HA 0.055 4.795 4.740 -0.000 0.000 0.290 142 N C -1.786 173.712 175.510 -0.020 0.000 1.212 142 N CA -0.525 52.440 53.050 -0.141 0.000 0.767 142 N CB 2.120 40.424 38.487 -0.305 0.000 1.494 142 N HN 0.363 nan 8.380 nan 0.000 0.479 143 W N 2.612 123.701 121.300 -0.352 0.000 2.475 143 W HA 0.433 5.093 4.660 0.000 0.000 0.320 143 W C -1.763 174.532 176.519 -0.374 0.000 1.022 143 W CA -0.525 56.690 57.345 -0.217 0.000 1.240 143 W CB 0.287 29.658 29.460 -0.148 0.000 1.328 143 W HN 0.466 nan 8.180 nan 0.000 0.439 144 Y N 4.403 124.847 120.300 0.239 0.000 2.393 144 Y HA 0.306 4.855 4.550 -0.001 0.000 0.341 144 Y C 0.563 176.561 175.900 0.163 0.000 0.988 144 Y CA -0.760 57.445 58.100 0.176 0.000 1.078 144 Y CB 1.432 39.959 38.460 0.110 0.000 1.203 144 Y HN 0.240 nan 8.280 nan 0.000 0.453 145 N N 3.083 121.915 118.700 0.219 0.000 2.422 145 N HA 0.282 5.021 4.740 -0.000 0.000 0.266 145 N C -1.564 173.950 175.510 0.006 0.000 1.007 145 N CA -0.257 52.897 53.050 0.173 0.000 0.941 145 N CB 0.753 39.342 38.487 0.170 0.000 1.115 145 N HN 0.421 nan 8.380 nan 0.000 0.492 146 F N 0.832 120.737 119.950 -0.075 0.000 2.415 146 F HA 0.337 4.864 4.527 -0.000 0.000 0.348 146 F C 0.991 176.910 175.800 0.198 0.000 1.119 146 F CA -0.472 57.503 58.000 -0.041 0.000 1.069 146 F CB 1.427 40.152 39.000 -0.458 0.000 1.124 146 F HN 0.236 nan 8.300 nan 0.000 0.472 147 T N 1.464 116.333 114.554 0.526 0.000 2.906 147 T HA 0.560 4.910 4.350 -0.000 0.000 0.295 147 T C -3.077 171.983 174.700 0.599 0.000 1.061 147 T CA -2.953 59.486 62.100 0.566 0.000 1.000 147 T CB 2.025 71.109 68.868 0.360 0.000 1.103 147 T HN 0.052 nan 8.240 nan 0.000 0.486 148 P HA 0.058 nan 4.420 nan 0.000 0.264 148 P C 0.785 178.181 177.300 0.160 0.000 1.183 148 P CA -0.386 62.741 63.100 0.046 0.000 0.763 148 P CB 0.342 32.029 31.700 -0.021 0.000 0.807 149 L N 4.491 125.750 121.223 0.059 0.000 2.261 149 L HA -0.166 4.174 4.340 -0.000 0.000 0.216 149 L C 2.046 178.988 176.870 0.120 0.000 1.114 149 L CA 1.844 56.768 54.840 0.140 0.000 0.777 149 L CB -1.294 40.775 42.059 0.016 0.000 0.910 149 L HN 0.420 nan 8.230 nan 0.000 0.440 150 A N -0.966 121.874 122.820 0.032 0.000 2.121 150 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 150 A C 2.209 179.793 177.584 0.001 0.000 1.154 150 A CA 1.048 53.090 52.037 0.008 0.000 0.679 150 A CB -0.469 18.518 19.000 -0.022 0.000 0.795 150 A HN 0.499 nan 8.150 nan 0.000 0.458 151 R N -0.655 119.834 120.500 -0.018 0.000 2.334 151 R HA 0.099 4.438 4.340 -0.000 0.000 0.216 151 R C -0.489 175.642 176.300 -0.281 0.000 0.905 151 R CA -0.014 56.002 56.100 -0.139 0.000 1.064 151 R CB 0.122 30.311 30.300 -0.184 0.000 1.046 151 R HN 0.528 nan 8.270 nan 0.000 0.508 152 H N 1.470 120.549 119.070 0.016 0.000 2.623 152 H HA 0.198 4.754 4.556 -0.001 0.000 0.299 152 H C -0.356 174.975 175.328 0.006 0.000 1.052 152 H CA -0.309 55.747 56.048 0.013 0.000 1.231 152 H CB 1.143 30.913 29.762 0.013 0.000 1.389 152 H HN -0.068 nan 8.280 nan 0.000 0.469 153 R N 3.253 123.797 120.500 0.074 0.000 2.337 153 R HA 0.339 4.679 4.340 -0.000 0.000 0.319 153 R C -0.939 175.395 176.300 0.056 0.000 0.954 153 R CA -0.156 55.974 56.100 0.050 0.000 0.840 153 R CB 0.970 31.282 30.300 0.020 0.000 1.164 153 R HN 0.609 nan 8.270 nan 0.000 0.472 154 T N 2.886 117.473 114.554 0.055 0.000 3.324 154 T HA 0.165 4.514 4.350 -0.000 0.000 0.127 154 T C 0.168 174.889 174.700 0.035 0.000 0.836 154 T CA -0.397 61.732 62.100 0.049 0.000 0.774 154 T CB -0.358 68.545 68.868 0.058 0.000 1.366 154 T HN 0.575 nan 8.240 nan 0.000 0.277 155 L N 3.107 124.347 121.223 0.028 0.000 4.564 155 L HA -0.155 4.185 4.340 -0.000 0.000 0.491 155 L C -0.715 176.172 176.870 0.027 0.000 1.026 155 L CA 0.462 55.316 54.840 0.023 0.000 0.596 155 L CB -1.711 40.357 42.059 0.016 0.000 1.435 155 L HN 0.418 nan 8.230 nan 0.000 0.698 156 T N -0.831 113.743 114.554 0.033 0.000 2.921 156 T HA 0.452 4.802 4.350 -0.000 0.000 0.297 156 T C 1.060 175.785 174.700 0.042 0.000 1.013 156 T CA -0.034 62.087 62.100 0.033 0.000 0.990 156 T CB 2.017 70.903 68.868 0.031 0.000 1.023 156 T HN 0.301 nan 8.240 nan 0.000 0.447 157 A N 2.064 124.909 122.820 0.041 0.000 2.032 157 A HA -0.111 4.208 4.320 -0.000 0.000 0.221 157 A C 1.487 179.102 177.584 0.052 0.000 1.165 157 A CA 1.495 53.561 52.037 0.049 0.000 0.645 157 A CB -0.383 18.642 19.000 0.041 0.000 0.807 157 A HN 0.876 nan 8.150 nan 0.000 0.453 158 E N -1.510 118.716 120.200 0.044 0.000 2.368 158 E HA 0.081 4.431 4.350 -0.000 0.000 0.188 158 E C 0.884 177.517 176.600 0.056 0.000 1.061 158 E CA 0.240 56.667 56.400 0.045 0.000 0.933 158 E CB 0.227 29.947 29.700 0.032 0.000 1.091 158 E HN 0.659 nan 8.360 nan 0.000 0.458 159 E N -0.516 119.724 120.200 0.067 0.000 2.489 159 E HA 0.175 4.525 4.350 -0.000 0.000 0.208 159 E C 1.486 178.147 176.600 0.103 0.000 0.814 159 E CA 0.727 57.171 56.400 0.073 0.000 1.348 159 E CB -0.001 29.733 29.700 0.057 0.000 1.334 159 E HN 0.121 nan 8.360 nan 0.000 0.672 160 A N 1.127 124.014 122.820 0.113 0.000 1.872 160 A HA -0.108 4.211 4.320 -0.000 0.000 0.214 160 A C 2.083 179.831 177.584 0.273 0.000 1.187 160 A CA 1.823 53.965 52.037 0.175 0.000 0.614 160 A CB -0.686 18.403 19.000 0.148 0.000 0.826 160 A HN 0.280 nan 8.150 nan 0.000 0.442 161 E N 0.675 120.985 120.200 0.183 0.000 2.110 161 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 161 E C 1.458 178.187 176.600 0.216 0.000 0.988 161 E CA 1.982 58.482 56.400 0.166 0.000 0.804 161 E CB -0.370 29.376 29.700 0.078 0.000 0.745 161 E HN 0.526 nan 8.360 nan 0.000 0.458 162 E N 0.798 121.101 120.200 0.173 0.000 2.047 162 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 162 E C 1.995 178.707 176.600 0.187 0.000 0.987 162 E CA 1.568 58.058 56.400 0.150 0.000 0.799 162 E CB -0.472 29.291 29.700 0.103 0.000 0.752 162 E HN 0.623 nan 8.360 nan 0.000 0.449 163 E N -0.643 119.686 120.200 0.216 0.000 2.110 163 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 163 E C 1.804 178.621 176.600 0.363 0.000 0.988 163 E CA 1.134 57.670 56.400 0.227 0.000 0.804 163 E CB -0.291 29.509 29.700 0.166 0.000 0.745 163 E HN 0.379 nan 8.360 nan 0.000 0.458 164 W N 1.502 123.003 121.300 0.335 0.000 2.363 164 W HA -0.159 4.501 4.660 -0.000 0.000 0.296 164 W C 2.072 178.597 176.519 0.010 0.000 1.212 164 W CA 1.359 58.781 57.345 0.128 0.000 1.260 164 W CB 0.135 29.481 29.460 -0.191 0.000 1.131 164 W HN 0.080 nan 8.180 nan 0.000 0.530 165 E N 0.346 120.733 120.200 0.311 0.000 2.153 165 E HA -0.228 4.121 4.350 -0.000 0.000 0.194 165 E C 2.129 178.724 176.600 -0.010 0.000 0.988 165 E CA 1.725 58.230 56.400 0.175 0.000 0.811 165 E CB -0.397 29.416 29.700 0.187 0.000 0.746 165 E HN 0.592 nan 8.360 nan 0.000 0.466 166 R N -0.165 120.331 120.500 -0.006 0.000 2.276 166 R HA 0.123 4.463 4.340 -0.000 0.000 0.196 166 R C 1.581 177.821 176.300 -0.099 0.000 0.961 166 R CA 0.132 56.209 56.100 -0.038 0.000 1.024 166 R CB 0.143 30.443 30.300 -0.000 0.000 0.940 166 R HN -0.100 nan 8.270 nan 0.000 0.480 167 R N 0.921 121.319 120.500 -0.169 0.000 2.080 167 R HA 0.178 4.518 4.340 -0.000 0.000 0.222 167 R C 0.383 176.490 176.300 -0.323 0.000 1.107 167 R CA 0.613 56.589 56.100 -0.207 0.000 0.980 167 R CB -0.568 29.636 30.300 -0.160 0.000 0.879 167 R HN 0.347 nan 8.270 nan 0.000 0.439 168 N N 0.000 118.372 118.700 -0.546 0.000 1.763 168 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 168 N CA 0.000 52.737 53.050 -0.521 0.000 0.885 168 N CB 0.000 37.895 38.487 -0.987 0.000 1.341 168 N HN 0.000 nan 8.380 nan 0.000 0.667