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 3he1_1_C DATA FIRST_RESID 2 DATA SEQUENCE ATPAYXSITG TKQGLITAGA FTEDSVGNTY QEGHEDQVXV QGFNHEVIIP DATA SEQUENCE XXXXXXXXXX XRVHKPVVIT KVFDKASPLL LAALTSGERL TKVEIQWYRT DATA SEQUENCE SAAGTQEHYY TTVLEDAIIV DIKDYXHXXX XXXXXXFTHL EDVHFTYRKI DATA SEQUENCE TWTHEVSGTS GSDDWRS 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 0.000 177.627 177.584 0.071 0.000 1.274 2 A CA 0.000 52.070 52.037 0.055 0.000 0.836 2 A CB 0.000 19.018 19.000 0.031 0.000 0.831 3 T N 0.308 114.899 114.554 0.062 0.000 3.377 3 T HA 0.662 5.012 4.350 -0.000 0.000 0.270 3 T C -2.430 172.314 174.700 0.073 0.000 1.586 3 T CA -0.999 61.169 62.100 0.113 0.000 1.487 3 T CB -0.228 68.707 68.868 0.112 0.000 0.994 3 T HN 0.485 nan 8.240 nan 0.000 0.689 4 P HA 0.779 nan 4.420 nan 0.000 0.287 4 P C -0.773 176.357 177.300 -0.283 0.000 1.296 4 P CA -0.797 62.145 63.100 -0.264 0.000 0.811 4 P CB 0.882 32.257 31.700 -0.542 0.000 1.211 5 A N -0.551 121.933 122.820 -0.561 0.000 2.350 5 A HA 0.776 5.096 4.320 -0.000 0.000 0.318 5 A C -1.352 175.714 177.584 -0.863 0.000 1.132 5 A CA -0.429 51.238 52.037 -0.618 0.000 0.811 5 A CB 0.655 19.103 19.000 -0.920 0.000 1.313 5 A HN 0.489 nan 8.150 nan 0.000 0.454 9 I N 1.400 121.962 120.570 -0.014 0.000 2.582 9 I HA 0.528 4.698 4.170 -0.000 0.000 0.292 9 I C -0.808 175.307 176.117 -0.003 0.000 1.066 9 I CA -0.528 60.762 61.300 -0.017 0.000 1.053 9 I CB 2.711 40.726 38.000 0.025 0.000 1.241 9 I HN 0.752 nan 8.210 nan 0.000 0.421 10 T N 4.002 118.549 114.554 -0.012 0.000 2.815 10 T HA 0.494 4.844 4.350 -0.000 0.000 0.289 10 T C 0.070 174.772 174.700 0.003 0.000 1.000 10 T CA -0.571 61.528 62.100 -0.003 0.000 0.958 10 T CB 1.552 70.414 68.868 -0.011 0.000 0.944 10 T HN 0.776 nan 8.240 nan 0.000 0.442 11 G N 1.289 110.096 108.800 0.012 0.000 2.367 11 G HA2 0.432 4.391 3.960 -0.000 0.000 0.314 11 G HA3 0.432 4.391 3.960 -0.000 0.000 0.314 11 G C 1.150 176.054 174.900 0.006 0.000 1.130 11 G CA -0.617 44.491 45.100 0.014 0.000 0.864 11 G HN 0.724 nan 8.290 nan 0.000 0.486 12 T N 0.124 114.680 114.554 0.004 0.000 2.833 12 T HA -0.107 4.243 4.350 -0.000 0.000 0.269 12 T C 1.960 176.660 174.700 0.000 0.000 1.054 12 T CA 1.293 63.393 62.100 0.000 0.000 1.135 12 T CB -0.006 68.860 68.868 -0.003 0.000 0.869 12 T HN 0.409 nan 8.240 nan 0.000 0.466 13 K N 0.903 121.304 120.400 0.002 0.000 2.121 13 K HA 0.210 4.530 4.320 -0.000 0.000 0.203 13 K C 2.570 179.172 176.600 0.003 0.000 1.041 13 K CA 0.731 57.019 56.287 0.002 0.000 0.969 13 K CB 0.046 32.547 32.500 0.001 0.000 0.799 13 K HN 0.337 nan 8.250 nan 0.000 0.456 14 Q N -0.051 119.753 119.800 0.007 0.000 2.403 14 Q HA 0.178 4.518 4.340 -0.000 0.000 0.203 14 Q C 0.614 176.619 176.000 0.009 0.000 0.932 14 Q CA 0.297 56.105 55.803 0.008 0.000 0.945 14 Q CB 0.777 29.522 28.738 0.012 0.000 1.045 14 Q HN 0.414 nan 8.270 nan 0.000 0.511 15 G N 1.813 110.617 108.800 0.007 0.000 2.527 15 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.268 15 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.268 15 G C -0.610 174.296 174.900 0.010 0.000 1.175 15 G CA -0.229 44.875 45.100 0.007 0.000 0.962 15 G HN 0.271 nan 8.290 nan 0.000 0.560 16 L N 1.788 123.017 121.223 0.011 0.000 2.295 16 L HA 0.616 4.956 4.340 -0.000 0.000 0.288 16 L C 1.442 178.326 176.870 0.023 0.000 1.079 16 L CA 0.226 55.075 54.840 0.014 0.000 0.830 16 L CB 0.372 42.439 42.059 0.013 0.000 1.200 16 L HN 0.500 nan 8.230 nan 0.000 0.438 17 I N 2.372 122.958 120.570 0.028 0.000 2.928 17 I HA -0.116 4.054 4.170 -0.000 0.000 0.266 17 I C 1.397 177.541 176.117 0.046 0.000 1.234 17 I CA 1.172 62.494 61.300 0.036 0.000 1.483 17 I CB -0.169 37.857 38.000 0.043 0.000 1.097 17 I HN 0.823 nan 8.210 nan 0.000 0.455 18 T N -1.413 113.170 114.554 0.048 0.000 3.122 18 T HA 0.372 4.722 4.350 -0.000 0.000 0.250 18 T C 0.874 175.615 174.700 0.070 0.000 1.067 18 T CA -0.244 61.895 62.100 0.065 0.000 0.966 18 T CB -0.186 68.718 68.868 0.059 0.000 1.002 18 T HN 0.168 nan 8.240 nan 0.000 0.542 19 A N 1.291 124.142 122.820 0.052 0.000 2.537 19 A HA 0.503 4.822 4.320 -0.000 0.000 0.260 19 A C 1.692 179.310 177.584 0.056 0.000 1.082 19 A CA 0.215 52.280 52.037 0.047 0.000 0.765 19 A CB -1.311 17.707 19.000 0.031 0.000 1.019 19 A HN 1.403 nan 8.150 nan 0.000 0.507 20 G N 1.139 109.979 108.800 0.067 0.000 2.225 20 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.267 20 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.267 20 G C 0.842 175.796 174.900 0.090 0.000 1.024 20 G CA 0.747 45.887 45.100 0.067 0.000 0.784 20 G HN 2.025 nan 8.290 nan 0.000 0.507 21 A N -1.121 121.779 122.820 0.134 0.000 2.195 21 A HA 0.614 4.934 4.320 -0.000 0.000 0.210 21 A C 0.767 178.522 177.584 0.285 0.000 1.165 21 A CA 0.727 52.863 52.037 0.165 0.000 0.806 21 A CB 0.204 19.292 19.000 0.146 0.000 0.847 21 A HN 0.994 nan 8.150 nan 0.000 0.482 22 F N 2.217 122.243 119.950 0.128 0.000 2.366 22 F HA 0.408 4.935 4.527 -0.000 0.000 0.328 22 F C 0.379 176.352 175.800 0.287 0.000 1.180 22 F CA -0.300 57.815 58.000 0.193 0.000 1.232 22 F CB 0.394 39.508 39.000 0.191 0.000 1.513 22 F HN 0.108 nan 8.300 nan 0.000 0.540 23 T N -1.694 112.870 114.554 0.016 0.000 2.838 23 T HA 0.365 4.715 4.350 -0.000 0.000 0.292 23 T C 0.932 175.444 174.700 -0.313 0.000 1.113 23 T CA -0.719 61.289 62.100 -0.153 0.000 1.008 23 T CB 1.726 70.516 68.868 -0.131 0.000 1.259 23 T HN 0.269 nan 8.240 nan 0.000 0.520 24 E N 0.365 120.188 120.200 -0.629 0.000 2.058 24 E HA -0.180 4.170 4.350 -0.000 0.000 0.194 24 E C 1.367 177.858 176.600 -0.181 0.000 0.997 24 E CA 1.592 57.755 56.400 -0.394 0.000 0.801 24 E CB -0.117 29.324 29.700 -0.430 0.000 0.746 24 E HN 0.595 nan 8.360 nan 0.000 0.450 25 D N 0.027 120.333 120.400 -0.157 0.000 2.104 25 D HA -0.148 4.492 4.640 -0.000 0.000 0.194 25 D C 2.054 178.337 176.300 -0.028 0.000 0.994 25 D CA 1.237 55.192 54.000 -0.075 0.000 0.830 25 D CB -0.376 40.387 40.800 -0.061 0.000 0.959 25 D HN 0.023 nan 8.370 nan 0.000 0.452 26 S N -0.259 115.430 115.700 -0.018 0.000 2.377 26 S HA -0.082 4.387 4.470 -0.000 0.000 0.223 26 S C 1.879 176.526 174.600 0.078 0.000 1.030 26 S CA 1.452 59.679 58.200 0.045 0.000 0.970 26 S CB 0.080 63.325 63.200 0.076 0.000 0.830 26 S HN 0.163 nan 8.310 nan 0.000 0.473 27 V N -2.470 117.472 119.914 0.048 0.000 3.645 27 V HA 0.616 4.736 4.120 -0.000 0.000 0.275 27 V C 1.416 177.541 176.094 0.051 0.000 1.356 27 V CA 0.459 62.814 62.300 0.092 0.000 1.051 27 V CB -0.836 31.064 31.823 0.129 0.000 0.828 27 V HN 0.687 nan 8.190 nan 0.000 0.441 28 G N 1.829 110.628 108.800 -0.002 0.000 2.531 28 G HA2 -0.439 3.521 3.960 -0.000 0.000 0.274 28 G HA3 -0.439 3.521 3.960 -0.000 0.000 0.274 28 G C 0.831 175.733 174.900 0.004 0.000 1.159 28 G CA 0.744 45.838 45.100 -0.011 0.000 0.969 28 G HN 0.549 nan 8.290 nan 0.000 0.554 29 N N 0.367 119.066 118.700 -0.001 0.000 2.520 29 N HA -0.068 4.672 4.740 -0.000 0.000 0.185 29 N C 1.886 177.411 175.510 0.025 0.000 1.068 29 N CA 1.463 54.514 53.050 0.003 0.000 0.911 29 N CB -0.178 38.291 38.487 -0.031 0.000 0.961 29 N HN 0.527 nan 8.380 nan 0.000 0.446 30 T N -0.318 114.268 114.554 0.053 0.000 3.118 30 T HA -0.115 4.235 4.350 -0.000 0.000 0.260 30 T C 0.224 174.990 174.700 0.110 0.000 1.139 30 T CA 0.164 62.353 62.100 0.149 0.000 1.085 30 T CB -0.317 68.739 68.868 0.313 0.000 0.934 30 T HN 0.265 nan 8.240 nan 0.000 0.518 31 Y N 3.301 123.499 120.300 -0.170 0.000 2.544 31 Y HA 0.244 4.794 4.550 -0.000 0.000 0.330 31 Y C 0.313 176.118 175.900 -0.159 0.000 1.136 31 Y CA -0.702 57.160 58.100 -0.397 0.000 1.417 31 Y CB 0.185 38.448 38.460 -0.327 0.000 1.229 31 Y HN 0.043 nan 8.280 nan 0.000 0.532 32 Q N 6.145 125.506 119.800 -0.731 0.000 2.353 32 Q HA 0.269 4.609 4.340 -0.000 0.000 0.268 32 Q C -0.944 174.531 176.000 -0.874 0.000 1.045 32 Q CA -0.980 54.476 55.803 -0.578 0.000 0.811 32 Q CB 1.354 30.079 28.738 -0.021 0.000 1.305 32 Q HN 0.850 nan 8.270 nan 0.000 0.447 33 E N 1.645 121.386 120.200 -0.766 0.000 2.392 33 E HA 0.394 4.744 4.350 -0.000 0.000 0.259 33 E C 0.388 176.858 176.600 -0.217 0.000 1.108 33 E CA 0.235 56.393 56.400 -0.403 0.000 0.916 33 E CB 0.622 30.253 29.700 -0.115 0.000 0.989 33 E HN 0.889 nan 8.360 nan 0.000 0.432 34 G N 1.513 110.197 108.800 -0.193 0.000 2.201 34 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.212 34 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.212 34 G C 0.100 174.533 174.900 -0.778 0.000 0.994 34 G CA 0.232 45.074 45.100 -0.430 0.000 0.644 34 G HN 0.701 nan 8.290 nan 0.000 0.508 35 H N -0.372 118.610 119.070 -0.147 0.000 2.907 35 H HA 0.402 4.958 4.556 -0.000 0.000 0.233 35 H C 1.213 176.576 175.328 0.058 0.000 1.285 35 H CA -0.065 55.848 56.048 -0.224 0.000 0.981 35 H CB 0.658 29.912 29.762 -0.848 0.000 2.255 35 H HN 0.280 nan 8.280 nan 0.000 0.601 36 E N 0.348 120.645 120.200 0.162 0.000 2.268 36 E HA -0.089 4.261 4.350 -0.000 0.000 0.195 36 E C 0.592 177.292 176.600 0.167 0.000 0.995 36 E CA 0.929 57.457 56.400 0.212 0.000 0.836 36 E CB 0.219 30.003 29.700 0.140 0.000 0.763 36 E HN 0.398 nan 8.360 nan 0.000 0.491 37 D N -0.146 120.321 120.400 0.113 0.000 2.463 37 D HA 0.130 4.770 4.640 -0.000 0.000 0.224 37 D C -0.094 176.257 176.300 0.085 0.000 1.174 37 D CA 0.115 54.165 54.000 0.084 0.000 0.829 37 D CB 0.386 41.213 40.800 0.046 0.000 0.993 37 D HN 0.166 nan 8.370 nan 0.000 0.497 38 Q N -0.293 119.581 119.800 0.122 0.000 2.552 38 Q HA 0.596 4.936 4.340 -0.000 0.000 0.289 38 Q C -0.213 175.873 176.000 0.143 0.000 1.097 38 Q CA -1.068 54.796 55.803 0.102 0.000 0.812 38 Q CB 2.876 31.665 28.738 0.083 0.000 1.460 38 Q HN -0.006 nan 8.270 nan 0.000 0.452 42 Q N 2.148 121.806 119.800 -0.236 0.000 2.194 42 Q HA 0.393 4.733 4.340 -0.000 0.000 0.214 42 Q C 0.630 176.590 176.000 -0.067 0.000 0.838 42 Q CA 0.586 56.265 55.803 -0.205 0.000 0.972 42 Q CB 2.432 31.009 28.738 -0.268 0.000 1.131 42 Q HN 0.922 nan 8.270 nan 0.000 0.498 43 G N 0.596 109.388 108.800 -0.014 0.000 2.704 43 G HA2 0.606 4.566 3.960 -0.000 0.000 0.293 43 G HA3 0.606 4.566 3.960 -0.000 0.000 0.293 43 G C -2.041 172.976 174.900 0.194 0.000 1.421 43 G CA -0.491 44.660 45.100 0.085 0.000 0.870 43 G HN 0.048 nan 8.290 nan 0.000 0.492 44 F N 1.093 121.085 119.950 0.070 0.000 2.660 44 F HA 0.582 5.109 4.527 -0.000 0.000 0.320 44 F C -1.706 174.195 175.800 0.168 0.000 1.099 44 F CA -0.833 57.248 58.000 0.135 0.000 1.061 44 F CB 1.823 40.966 39.000 0.239 0.000 1.300 44 F HN 0.584 nan 8.300 nan 0.000 0.479 45 N N 4.637 123.091 118.700 -0.409 0.000 2.324 45 N HA 0.364 5.103 4.740 -0.000 0.000 0.285 45 N C -2.294 173.035 175.510 -0.303 0.000 1.076 45 N CA -0.317 52.622 53.050 -0.185 0.000 0.864 45 N CB 2.330 40.780 38.487 -0.062 0.000 1.632 45 N HN 0.975 nan 8.380 nan 0.000 0.478 46 H N 1.311 120.285 119.070 -0.161 0.000 3.068 46 H HA 0.250 4.806 4.556 -0.000 0.000 0.342 46 H C -1.895 173.473 175.328 0.066 0.000 1.284 46 H CA -0.366 55.662 56.048 -0.032 0.000 1.181 46 H CB 2.293 32.086 29.762 0.052 0.000 1.898 46 H HN 0.703 nan 8.280 nan 0.000 0.540 47 E N 3.068 122.914 120.200 -0.591 0.000 2.347 47 E HA 0.374 4.724 4.350 -0.000 0.000 0.285 47 E C -1.939 174.334 176.600 -0.545 0.000 0.925 47 E CA -0.667 55.460 56.400 -0.454 0.000 0.779 47 E CB 2.528 32.117 29.700 -0.184 0.000 1.233 47 E HN 0.275 nan 8.360 nan 0.000 0.414 48 V N 5.540 125.187 119.914 -0.446 0.000 2.444 48 V HA 0.543 4.663 4.120 -0.000 0.000 0.294 48 V C -0.164 175.787 176.094 -0.237 0.000 1.022 48 V CA -0.642 61.425 62.300 -0.388 0.000 0.850 48 V CB 1.358 32.906 31.823 -0.458 0.000 0.992 48 V HN 0.679 nan 8.190 nan 0.000 0.426 49 I N 4.561 125.023 120.570 -0.179 0.000 2.846 49 I HA 0.631 4.801 4.170 -0.000 0.000 0.307 49 I C -1.223 174.842 176.117 -0.086 0.000 1.053 49 I CA -0.986 60.243 61.300 -0.119 0.000 1.050 49 I CB 2.219 40.161 38.000 -0.097 0.000 1.239 49 I HN 0.491 nan 8.210 nan 0.000 0.439 50 I N 7.117 127.648 120.570 -0.066 0.000 2.307 50 I HA 0.404 4.574 4.170 -0.000 0.000 0.289 50 I C -1.837 174.257 176.117 -0.038 0.000 1.021 50 I CA -1.402 59.871 61.300 -0.044 0.000 1.224 50 I CB 0.317 38.295 38.000 -0.037 0.000 1.376 50 I HN 0.493 nan 8.210 nan 0.000 0.470 64 V N 2.491 122.373 119.914 -0.053 0.000 2.488 64 V HA 0.390 4.509 4.120 -0.000 0.000 0.293 64 V C -0.017 175.953 176.094 -0.207 0.000 1.027 64 V CA -0.723 61.498 62.300 -0.132 0.000 0.862 64 V CB 1.477 33.229 31.823 -0.119 0.000 1.008 64 V HN 0.673 nan 8.190 nan 0.000 0.428 65 H N 4.037 122.762 119.070 -0.575 0.000 2.629 65 H HA 0.394 4.949 4.556 -0.000 0.000 0.357 65 H C -0.459 174.444 175.328 -0.708 0.000 1.121 65 H CA -0.361 55.334 56.048 -0.587 0.000 1.406 65 H CB 1.456 30.810 29.762 -0.679 0.000 1.456 65 H HN 0.381 nan 8.280 nan 0.000 0.579 66 K N 2.683 122.996 120.400 -0.145 0.000 2.166 66 K HA 0.346 4.666 4.320 -0.000 0.000 0.245 66 K C -2.496 174.387 176.600 0.471 0.000 0.967 66 K CA -2.512 53.821 56.287 0.076 0.000 0.863 66 K CB 0.838 33.381 32.500 0.071 0.000 1.107 66 K HN 0.392 nan 8.250 nan 0.000 0.436 67 P HA 0.021 nan 4.420 nan 0.000 0.267 67 P C -0.357 177.235 177.300 0.487 0.000 1.200 67 P CA -0.249 63.202 63.100 0.585 0.000 0.772 67 P CB 0.408 32.352 31.700 0.406 0.000 0.855 68 V N 3.842 124.018 119.914 0.436 0.000 2.555 68 V HA 0.117 4.236 4.120 -0.000 0.000 0.286 68 V C 0.324 176.466 176.094 0.079 0.000 1.044 68 V CA 0.046 62.424 62.300 0.129 0.000 1.026 68 V CB 1.106 32.943 31.823 0.023 0.000 0.981 68 V HN 0.210 nan 8.190 nan 0.000 0.480 69 V N 6.508 126.303 119.914 -0.197 0.000 2.376 69 V HA 0.493 4.613 4.120 -0.000 0.000 0.287 69 V C -0.191 175.778 176.094 -0.209 0.000 1.015 69 V CA -0.547 61.560 62.300 -0.322 0.000 0.834 69 V CB 1.099 32.650 31.823 -0.453 0.000 1.001 69 V HN 0.797 nan 8.190 nan 0.000 0.428 70 I N 2.029 122.589 120.570 -0.017 0.000 2.924 70 I HA 0.928 5.098 4.170 -0.000 0.000 0.316 70 I C 0.114 176.254 176.117 0.038 0.000 1.014 70 I CA -0.135 61.211 61.300 0.077 0.000 1.106 70 I CB 2.057 40.171 38.000 0.189 0.000 1.311 70 I HN 0.416 nan 8.210 nan 0.000 0.502 71 T N 2.409 116.991 114.554 0.047 0.000 2.886 71 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 71 T C -0.699 173.999 174.700 -0.003 0.000 1.012 71 T CA -0.884 61.244 62.100 0.046 0.000 0.982 71 T CB 1.472 70.382 68.868 0.069 0.000 1.018 71 T HN 0.883 nan 8.240 nan 0.000 0.451 72 K N 0.040 120.444 120.400 0.007 0.000 2.318 72 K HA 0.866 5.186 4.320 -0.000 0.000 0.265 72 K C -0.757 175.864 176.600 0.034 0.000 1.055 72 K CA -1.027 55.252 56.287 -0.013 0.000 0.896 72 K CB 1.009 33.518 32.500 0.015 0.000 1.479 72 K HN 0.378 nan 8.250 nan 0.000 0.449 73 V N -1.943 118.025 119.914 0.089 0.000 3.096 73 V HA 0.534 4.654 4.120 -0.000 0.000 0.319 73 V C -0.309 175.989 176.094 0.341 0.000 1.082 73 V CA -1.108 61.317 62.300 0.208 0.000 1.022 73 V CB 0.289 32.245 31.823 0.222 0.000 1.103 73 V HN 0.568 nan 8.190 nan 0.000 0.455 74 F N 3.030 123.034 119.950 0.090 0.000 2.608 74 F HA 0.460 4.987 4.527 -0.000 0.000 0.380 74 F C 0.550 176.413 175.800 0.106 0.000 1.083 74 F CA 0.083 58.136 58.000 0.088 0.000 1.266 74 F CB -0.604 38.457 39.000 0.102 0.000 1.076 74 F HN 1.028 nan 8.300 nan 0.000 0.574 75 D N 0.557 121.091 120.400 0.223 0.000 3.103 75 D HA 0.174 4.814 4.640 -0.000 0.000 0.337 75 D C 0.536 176.904 176.300 0.113 0.000 1.356 75 D CA -0.739 53.367 54.000 0.176 0.000 0.951 75 D CB 0.495 41.410 40.800 0.192 0.000 1.438 75 D HN 0.259 nan 8.370 nan 0.000 0.562 76 K N -0.468 119.994 120.400 0.103 0.000 2.148 76 K HA 0.003 4.322 4.320 -0.000 0.000 0.204 76 K C 1.703 178.336 176.600 0.055 0.000 1.050 76 K CA 1.370 57.700 56.287 0.071 0.000 0.942 76 K CB -0.424 32.117 32.500 0.069 0.000 0.724 76 K HN 0.395 nan 8.250 nan 0.000 0.446 77 A N 0.489 123.347 122.820 0.064 0.000 2.016 77 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 77 A C 2.054 179.651 177.584 0.021 0.000 1.162 77 A CA 1.357 53.423 52.037 0.049 0.000 0.662 77 A CB -0.383 18.657 19.000 0.067 0.000 0.812 77 A HN 0.348 nan 8.150 nan 0.000 0.450 78 S N 0.819 116.522 115.700 0.005 0.000 2.368 78 S HA -0.139 4.330 4.470 -0.000 0.000 0.226 78 S C -0.333 174.227 174.600 -0.068 0.000 1.044 78 S CA 2.100 60.266 58.200 -0.058 0.000 1.062 78 S CB -1.234 61.889 63.200 -0.127 0.000 0.931 78 S HN 0.505 nan 8.310 nan 0.000 0.440 79 P HA 0.019 nan 4.420 nan 0.000 0.220 79 P C 1.161 178.445 177.300 -0.027 0.000 1.148 79 P CA 0.781 63.855 63.100 -0.042 0.000 0.803 79 P CB -0.120 31.567 31.700 -0.023 0.000 0.782 80 L N -1.806 119.411 121.223 -0.011 0.000 2.131 80 L HA -0.072 4.268 4.340 -0.000 0.000 0.206 80 L C 2.307 179.177 176.870 -0.000 0.000 1.087 80 L CA 1.071 55.912 54.840 0.001 0.000 0.767 80 L CB -0.906 41.162 42.059 0.015 0.000 0.917 80 L HN -0.048 nan 8.230 nan 0.000 0.441 81 L N -0.491 120.730 121.223 -0.003 0.000 2.109 81 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 81 L C 2.467 179.317 176.870 -0.033 0.000 1.086 81 L CA 0.876 55.713 54.840 -0.004 0.000 0.760 81 L CB -0.389 41.668 42.059 -0.003 0.000 0.910 81 L HN 0.211 nan 8.230 nan 0.000 0.437 82 L N -0.237 120.957 121.223 -0.048 0.000 2.046 82 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 82 L C 2.897 179.743 176.870 -0.041 0.000 1.077 82 L CA 1.260 56.066 54.840 -0.057 0.000 0.747 82 L CB -0.742 41.276 42.059 -0.069 0.000 0.896 82 L HN 0.237 nan 8.230 nan 0.000 0.432 83 A N -0.059 122.744 122.820 -0.029 0.000 1.902 83 A HA -0.181 4.139 4.320 -0.000 0.000 0.217 83 A C 2.538 180.112 177.584 -0.017 0.000 1.181 83 A CA 1.753 53.778 52.037 -0.021 0.000 0.623 83 A CB -0.758 18.234 19.000 -0.013 0.000 0.818 83 A HN 0.403 nan 8.150 nan 0.000 0.443 84 A N -0.188 122.626 122.820 -0.011 0.000 1.883 84 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 84 A C 2.226 179.800 177.584 -0.017 0.000 1.186 84 A CA 1.540 53.575 52.037 -0.004 0.000 0.624 84 A CB -0.716 18.294 19.000 0.017 0.000 0.822 84 A HN 0.563 nan 8.150 nan 0.000 0.444 85 L N 0.131 121.334 121.223 -0.034 0.000 1.970 85 L HA -0.211 4.129 4.340 -0.000 0.000 0.212 85 L C 2.908 179.752 176.870 -0.043 0.000 1.071 85 L CA 2.729 57.538 54.840 -0.051 0.000 0.751 85 L CB -0.826 41.191 42.059 -0.070 0.000 0.889 85 L HN 0.650 nan 8.230 nan 0.000 0.432 86 T N -3.732 110.799 114.554 -0.039 0.000 2.962 86 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 86 T C 1.750 176.433 174.700 -0.028 0.000 1.088 86 T CA 1.153 63.232 62.100 -0.034 0.000 1.127 86 T CB -0.486 68.363 68.868 -0.032 0.000 0.883 86 T HN 0.579 nan 8.240 nan 0.000 0.493 87 S N 0.352 116.038 115.700 -0.024 0.000 2.524 87 S HA 0.419 4.889 4.470 -0.000 0.000 0.216 87 S C 1.876 176.464 174.600 -0.020 0.000 0.987 87 S CA 0.337 58.526 58.200 -0.019 0.000 0.909 87 S CB -0.635 62.557 63.200 -0.014 0.000 0.781 87 S HN 1.208 nan 8.310 nan 0.000 0.521 88 G N 1.757 110.543 108.800 -0.024 0.000 2.225 88 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.267 88 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.267 88 G C -0.214 174.675 174.900 -0.018 0.000 1.024 88 G CA 0.413 45.498 45.100 -0.026 0.000 0.784 88 G HN 0.817 nan 8.290 nan 0.000 0.507 89 E N 0.056 120.251 120.200 -0.010 0.000 2.417 89 E HA 0.219 4.568 4.350 -0.000 0.000 0.261 89 E C 0.939 177.542 176.600 0.005 0.000 1.000 89 E CA -0.566 55.833 56.400 -0.002 0.000 0.919 89 E CB 0.331 30.033 29.700 0.004 0.000 0.955 89 E HN 0.492 nan 8.360 nan 0.000 0.455 90 R N 4.792 125.292 120.500 -0.000 0.000 2.438 90 R HA 0.179 4.518 4.340 -0.000 0.000 0.287 90 R C -0.596 175.713 176.300 0.015 0.000 1.077 90 R CA -0.376 55.725 56.100 0.003 0.000 1.034 90 R CB 0.459 30.753 30.300 -0.010 0.000 0.993 90 R HN 0.534 nan 8.270 nan 0.000 0.459 91 L N 5.126 126.366 121.223 0.029 0.000 2.255 91 L HA 0.213 4.553 4.340 -0.000 0.000 0.289 91 L C 1.361 178.231 176.870 0.000 0.000 1.046 91 L CA -0.595 54.261 54.840 0.026 0.000 0.816 91 L CB 1.692 43.784 42.059 0.055 0.000 1.197 91 L HN 0.856 nan 8.230 nan 0.000 0.427 92 T N 1.101 115.650 114.554 -0.008 0.000 2.665 92 T HA -0.210 4.139 4.350 -0.000 0.000 0.268 92 T C 0.719 175.399 174.700 -0.034 0.000 1.035 92 T CA 1.617 63.706 62.100 -0.018 0.000 1.151 92 T CB -0.076 68.782 68.868 -0.016 0.000 0.862 92 T HN 0.474 nan 8.240 nan 0.000 0.438 93 K N 0.390 120.763 120.400 -0.045 0.000 2.535 93 K HA 0.512 4.832 4.320 -0.000 0.000 0.251 93 K C -2.082 174.454 176.600 -0.106 0.000 0.942 93 K CA -0.548 55.694 56.287 -0.075 0.000 0.798 93 K CB 2.118 34.578 32.500 -0.066 0.000 1.267 93 K HN -0.147 nan 8.250 nan 0.000 0.434 94 V N 3.383 123.193 119.914 -0.173 0.000 2.448 94 V HA 0.416 4.536 4.120 -0.000 0.000 0.295 94 V C -0.834 175.126 176.094 -0.223 0.000 1.025 94 V CA -0.607 61.543 62.300 -0.249 0.000 0.859 94 V CB 1.467 32.998 31.823 -0.486 0.000 0.988 94 V HN 0.840 nan 8.190 nan 0.000 0.431 95 E N 4.951 125.047 120.200 -0.174 0.000 2.244 95 E HA 0.447 4.797 4.350 -0.000 0.000 0.260 95 E C -1.454 175.058 176.600 -0.147 0.000 0.884 95 E CA -0.655 55.659 56.400 -0.144 0.000 0.777 95 E CB 1.353 30.993 29.700 -0.100 0.000 1.197 95 E HN 0.511 nan 8.360 nan 0.000 0.416 96 I N 4.254 124.726 120.570 -0.163 0.000 2.312 96 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 96 I C -0.031 175.920 176.117 -0.277 0.000 1.008 96 I CA -0.333 60.804 61.300 -0.271 0.000 1.226 96 I CB 1.199 39.002 38.000 -0.328 0.000 1.371 96 I HN 0.553 nan 8.210 nan 0.000 0.468 97 Q N 5.473 125.097 119.800 -0.293 0.000 2.290 97 Q HA 0.299 4.639 4.340 -0.000 0.000 0.259 97 Q C -1.429 174.429 176.000 -0.236 0.000 0.941 97 Q CA -0.545 55.102 55.803 -0.260 0.000 0.912 97 Q CB 1.813 30.286 28.738 -0.442 0.000 1.244 97 Q HN 0.423 nan 8.270 nan 0.000 0.441 98 W N 2.316 123.561 121.300 -0.091 0.000 2.417 98 W HA 0.397 5.057 4.660 -0.000 0.000 0.317 98 W C -0.545 175.929 176.519 -0.075 0.000 1.121 98 W CA -0.248 57.042 57.345 -0.091 0.000 1.208 98 W CB 0.644 29.907 29.460 -0.328 0.000 1.253 98 W HN 0.521 nan 8.180 nan 0.000 0.533 99 Y N 2.186 122.727 120.300 0.401 0.000 2.509 99 Y HA 0.667 5.217 4.550 -0.000 0.000 0.341 99 Y C 0.441 176.569 175.900 0.381 0.000 1.038 99 Y CA -1.345 56.995 58.100 0.400 0.000 1.089 99 Y CB 1.983 40.582 38.460 0.232 0.000 1.241 99 Y HN 0.420 nan 8.280 nan 0.000 0.468 100 R N -1.045 119.681 120.500 0.377 0.000 2.734 100 R HA 0.597 4.937 4.340 -0.000 0.000 0.271 100 R C -1.644 174.713 176.300 0.095 0.000 1.021 100 R CA -1.014 55.153 56.100 0.111 0.000 0.893 100 R CB 1.100 31.241 30.300 -0.265 0.000 1.244 100 R HN 0.465 nan 8.270 nan 0.000 0.464 101 T N 2.094 116.670 114.554 0.036 0.000 2.779 101 T HA 0.139 4.489 4.350 -0.000 0.000 0.296 101 T C 0.509 175.208 174.700 -0.001 0.000 0.938 101 T CA 0.040 62.162 62.100 0.035 0.000 1.119 101 T CB 0.708 69.590 68.868 0.024 0.000 0.891 101 T HN 0.637 nan 8.240 nan 0.000 0.526 102 S N 2.968 118.682 115.700 0.024 0.000 2.626 102 S HA 0.419 4.888 4.470 -0.000 0.000 0.257 102 S C 1.913 176.513 174.600 0.001 0.000 1.288 102 S CA -0.320 57.885 58.200 0.009 0.000 0.980 102 S CB 0.430 63.653 63.200 0.038 0.000 0.975 102 S HN 0.728 nan 8.310 nan 0.000 0.577 103 A N 0.691 123.511 122.820 0.000 0.000 1.972 103 A HA 0.230 4.550 4.320 -0.000 0.000 0.219 103 A C 2.101 179.690 177.584 0.008 0.000 1.169 103 A CA 1.526 53.563 52.037 -0.000 0.000 0.635 103 A CB -1.456 17.544 19.000 0.001 0.000 0.810 103 A HN 1.434 nan 8.150 nan 0.000 0.446 104 A N -1.652 121.178 122.820 0.016 0.000 2.370 104 A HA 0.450 4.770 4.320 -0.000 0.000 0.238 104 A C 1.547 179.145 177.584 0.023 0.000 1.289 104 A CA 0.951 52.999 52.037 0.019 0.000 0.885 104 A CB -1.112 17.901 19.000 0.022 0.000 0.961 104 A HN 1.859 nan 8.150 nan 0.000 0.499 105 G N -1.223 107.591 108.800 0.023 0.000 2.143 105 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.249 105 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.249 105 G C 0.235 175.158 174.900 0.039 0.000 0.981 105 G CA 0.457 45.573 45.100 0.027 0.000 0.665 105 G HN 0.719 nan 8.290 nan 0.000 0.528 106 T N 1.429 116.013 114.554 0.049 0.000 2.856 106 T HA 0.566 4.916 4.350 -0.000 0.000 0.283 106 T C -0.098 174.659 174.700 0.096 0.000 1.008 106 T CA -0.689 61.451 62.100 0.067 0.000 0.997 106 T CB 1.896 70.804 68.868 0.066 0.000 0.992 106 T HN 0.190 nan 8.240 nan 0.000 0.454 107 Q N 2.874 122.748 119.800 0.124 0.000 2.300 107 Q HA 0.194 4.534 4.340 -0.000 0.000 0.280 107 Q C 0.278 176.435 176.000 0.261 0.000 1.033 107 Q CA 0.339 56.260 55.803 0.196 0.000 0.903 107 Q CB 0.565 29.426 28.738 0.207 0.000 1.195 107 Q HN 0.843 nan 8.270 nan 0.000 0.386 108 E N 0.823 121.205 120.200 0.303 0.000 2.356 108 E HA 0.267 4.617 4.350 -0.000 0.000 0.275 108 E C -1.061 175.678 176.600 0.232 0.000 0.904 108 E CA -0.822 55.747 56.400 0.282 0.000 0.757 108 E CB 1.375 31.170 29.700 0.159 0.000 1.232 108 E HN 0.644 nan 8.360 nan 0.000 0.442 109 H N 2.638 121.646 119.070 -0.103 0.000 2.878 109 H HA 0.061 4.617 4.556 -0.000 0.000 0.290 109 H C -0.626 174.634 175.328 -0.112 0.000 1.065 109 H CA -0.101 55.655 56.048 -0.486 0.000 1.477 109 H CB 0.478 29.930 29.762 -0.517 0.000 1.484 109 H HN 0.775 nan 8.280 nan 0.000 0.504 110 Y N 3.852 123.972 120.300 -0.300 0.000 2.430 110 Y HA 0.263 4.813 4.550 -0.000 0.000 0.254 110 Y C -1.174 174.469 175.900 -0.428 0.000 1.088 110 Y CA -0.714 57.171 58.100 -0.359 0.000 1.267 110 Y CB 0.501 38.814 38.460 -0.246 0.000 1.204 110 Y HN 0.409 nan 8.280 nan 0.000 0.515 111 Y N 1.159 120.862 120.300 -0.996 0.000 2.534 111 Y HA 0.642 5.192 4.550 -0.000 0.000 0.345 111 Y C -1.217 174.631 175.900 -0.087 0.000 1.031 111 Y CA -1.228 56.436 58.100 -0.726 0.000 1.022 111 Y CB 2.454 40.209 38.460 -1.176 0.000 1.292 111 Y HN -0.025 nan 8.280 nan 0.000 0.459 112 T N 3.163 117.578 114.554 -0.232 0.000 2.881 112 T HA 0.383 4.733 4.350 -0.000 0.000 0.291 112 T C -1.027 173.654 174.700 -0.032 0.000 0.990 112 T CA -0.712 61.427 62.100 0.064 0.000 0.976 112 T CB 1.200 70.091 68.868 0.037 0.000 0.970 112 T HN 0.543 nan 8.240 nan 0.000 0.438 113 T N 2.934 117.608 114.554 0.199 0.000 2.767 113 T HA 0.629 4.979 4.350 -0.000 0.000 0.284 113 T C -0.389 174.259 174.700 -0.087 0.000 0.973 113 T CA -0.548 61.607 62.100 0.090 0.000 0.996 113 T CB 1.015 70.105 68.868 0.370 0.000 0.927 113 T HN 0.368 nan 8.240 nan 0.000 0.456 114 V N 4.872 124.647 119.914 -0.233 0.000 2.623 114 V HA 0.434 4.554 4.120 -0.000 0.000 0.304 114 V C -0.468 175.427 176.094 -0.332 0.000 1.054 114 V CA -0.921 61.236 62.300 -0.239 0.000 0.882 114 V CB 1.760 33.469 31.823 -0.191 0.000 1.002 114 V HN 0.744 nan 8.190 nan 0.000 0.424 115 L N 3.905 124.938 121.223 -0.318 0.000 2.307 115 L HA 0.622 4.962 4.340 -0.000 0.000 0.282 115 L C 0.094 176.855 176.870 -0.181 0.000 1.051 115 L CA -0.476 54.166 54.840 -0.329 0.000 0.804 115 L CB 1.458 43.321 42.059 -0.326 0.000 1.197 115 L HN 0.616 nan 8.230 nan 0.000 0.431 116 E N 2.002 122.135 120.200 -0.112 0.000 2.166 116 E HA 0.198 4.548 4.350 -0.000 0.000 0.275 116 E C -1.157 175.446 176.600 0.005 0.000 0.941 116 E CA -0.747 55.623 56.400 -0.050 0.000 0.784 116 E CB 1.255 30.928 29.700 -0.045 0.000 1.115 116 E HN 0.484 nan 8.360 nan 0.000 0.399 117 D N 1.086 121.482 120.400 -0.007 0.000 2.812 117 D HA -0.186 4.454 4.640 -0.000 0.000 0.237 117 D C -0.808 175.503 176.300 0.018 0.000 1.162 117 D CA 0.913 54.914 54.000 0.000 0.000 0.740 117 D CB -1.214 39.581 40.800 -0.008 0.000 1.000 117 D HN 0.484 nan 8.370 nan 0.000 0.416 118 A N 0.167 123.011 122.820 0.039 0.000 2.279 118 A HA 0.782 5.102 4.320 -0.000 0.000 0.303 118 A C 0.251 177.888 177.584 0.088 0.000 1.108 118 A CA -0.436 51.659 52.037 0.096 0.000 0.830 118 A CB 0.929 20.004 19.000 0.126 0.000 1.106 118 A HN 0.255 nan 8.150 nan 0.000 0.493 119 I N 0.862 121.487 120.570 0.091 0.000 2.533 119 I HA 0.291 4.461 4.170 -0.000 0.000 0.290 119 I C -0.493 175.668 176.117 0.072 0.000 1.056 119 I CA -0.064 61.265 61.300 0.047 0.000 1.057 119 I CB 1.990 39.962 38.000 -0.046 0.000 1.240 119 I HN 0.517 nan 8.210 nan 0.000 0.423 120 I N 6.481 127.069 120.570 0.030 0.000 2.452 120 I HA 0.062 4.232 4.170 -0.000 0.000 0.287 120 I C 1.147 177.200 176.117 -0.107 0.000 1.079 120 I CA -0.019 61.210 61.300 -0.119 0.000 1.387 120 I CB 0.835 38.739 38.000 -0.159 0.000 1.404 120 I HN 0.525 nan 8.210 nan 0.000 0.522 121 V N 0.940 120.787 119.914 -0.112 0.000 3.605 121 V HA 0.382 4.502 4.120 -0.000 0.000 0.284 121 V C 0.031 176.049 176.094 -0.126 0.000 1.386 121 V CA 0.268 62.514 62.300 -0.089 0.000 1.053 121 V CB 0.002 31.794 31.823 -0.052 0.000 0.857 121 V HN 0.707 nan 8.190 nan 0.000 0.436 122 D N 0.367 120.666 120.400 -0.169 0.000 2.878 122 D HA 0.539 5.179 4.640 -0.000 0.000 0.211 122 D C -1.340 174.845 176.300 -0.191 0.000 1.271 122 D CA -0.113 53.729 54.000 -0.264 0.000 0.845 122 D CB 2.743 43.180 40.800 -0.605 0.000 1.679 122 D HN 0.170 nan 8.370 nan 0.000 0.536 123 I N 1.092 121.578 120.570 -0.140 0.000 2.582 123 I HA 0.312 4.481 4.170 -0.000 0.000 0.292 123 I C -0.445 175.651 176.117 -0.036 0.000 1.066 123 I CA -0.672 60.590 61.300 -0.063 0.000 1.053 123 I CB 2.773 40.727 38.000 -0.075 0.000 1.241 123 I HN -0.012 nan 8.210 nan 0.000 0.421 124 K N 4.936 125.366 120.400 0.049 0.000 2.463 124 K HA 0.378 4.698 4.320 -0.000 0.000 0.255 124 K C -1.572 175.159 176.600 0.218 0.000 0.942 124 K CA -0.591 55.763 56.287 0.111 0.000 0.814 124 K CB 1.395 33.964 32.500 0.115 0.000 1.122 124 K HN 0.437 nan 8.250 nan 0.000 0.425 125 D N 4.541 125.048 120.400 0.179 0.000 2.280 125 D HA 0.254 4.894 4.640 -0.000 0.000 0.236 125 D C -0.759 175.772 176.300 0.386 0.000 1.082 125 D CA 0.180 54.306 54.000 0.211 0.000 0.834 125 D CB 0.778 41.602 40.800 0.040 0.000 1.100 125 D HN 0.473 nan 8.370 nan 0.000 0.486 139 T N -1.425 113.087 114.554 -0.071 0.000 3.015 139 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 139 T C 0.262 174.940 174.700 -0.037 0.000 1.057 139 T CA 0.497 62.560 62.100 -0.062 0.000 1.066 139 T CB -0.136 68.656 68.868 -0.127 0.000 0.959 139 T HN 0.508 nan 8.240 nan 0.000 0.488 140 H N 1.135 120.083 119.070 -0.203 0.000 2.685 140 H HA 0.523 5.079 4.556 -0.000 0.000 0.286 140 H C -0.601 174.567 175.328 -0.268 0.000 1.102 140 H CA -0.640 55.084 56.048 -0.538 0.000 1.254 140 H CB 0.546 29.720 29.762 -0.981 0.000 1.397 140 H HN 0.100 nan 8.280 nan 0.000 0.473 141 L N 2.257 123.395 121.223 -0.141 0.000 2.322 141 L HA 0.493 4.833 4.340 -0.000 0.000 0.269 141 L C -0.117 176.671 176.870 -0.136 0.000 1.012 141 L CA -0.717 53.985 54.840 -0.231 0.000 0.815 141 L CB 2.292 43.922 42.059 -0.716 0.000 1.295 141 L HN 0.615 nan 8.230 nan 0.000 0.438 142 E N 0.988 121.155 120.200 -0.054 0.000 2.313 142 E HA 0.212 4.562 4.350 -0.000 0.000 0.280 142 E C -1.861 174.811 176.600 0.121 0.000 0.898 142 E CA -0.645 55.789 56.400 0.057 0.000 0.803 142 E CB 1.536 31.239 29.700 0.004 0.000 1.286 142 E HN 0.462 nan 8.360 nan 0.000 0.401 143 D N 2.804 123.350 120.400 0.244 0.000 2.225 143 D HA 0.338 4.978 4.640 -0.000 0.000 0.248 143 D C -0.537 175.855 176.300 0.154 0.000 1.096 143 D CA -0.274 53.844 54.000 0.197 0.000 0.863 143 D CB 1.941 42.906 40.800 0.274 0.000 1.156 143 D HN 0.091 nan 8.370 nan 0.000 0.450 144 V N 2.845 122.789 119.914 0.050 0.000 2.604 144 V HA 0.292 4.411 4.120 -0.000 0.000 0.305 144 V C -0.299 175.657 176.094 -0.229 0.000 1.043 144 V CA -0.802 61.452 62.300 -0.076 0.000 0.888 144 V CB 1.893 33.578 31.823 -0.230 0.000 0.995 144 V HN 0.514 nan 8.190 nan 0.000 0.429 145 H N 4.217 123.023 119.070 -0.440 0.000 2.505 145 H HA 0.544 5.100 4.556 -0.000 0.000 0.338 145 H C -1.509 173.576 175.328 -0.406 0.000 1.057 145 H CA -0.408 55.465 56.048 -0.291 0.000 1.202 145 H CB 1.772 31.473 29.762 -0.101 0.000 1.466 145 H HN 0.487 nan 8.280 nan 0.000 0.499 146 F N 1.453 121.495 119.950 0.153 0.000 2.482 146 F HA 0.234 4.761 4.527 -0.000 0.000 0.331 146 F C 0.917 176.805 175.800 0.146 0.000 1.115 146 F CA -0.853 57.220 58.000 0.122 0.000 0.955 146 F CB 1.951 41.024 39.000 0.121 0.000 1.136 146 F HN 0.416 nan 8.300 nan 0.000 0.452 147 T N -0.191 114.441 114.554 0.130 0.000 2.912 147 T HA 0.794 5.143 4.350 -0.000 0.000 0.280 147 T C -1.078 173.540 174.700 -0.137 0.000 0.989 147 T CA -0.539 61.392 62.100 -0.282 0.000 0.995 147 T CB 1.721 70.159 68.868 -0.715 0.000 1.077 147 T HN 0.619 nan 8.240 nan 0.000 0.531 148 Y N -2.375 117.730 120.300 -0.325 0.000 2.677 148 Y HA 0.571 5.121 4.550 -0.000 0.000 0.334 148 Y C 0.852 176.664 175.900 -0.147 0.000 1.196 148 Y CA -1.443 56.573 58.100 -0.139 0.000 1.059 148 Y CB 1.125 39.583 38.460 -0.005 0.000 1.315 148 Y HN 0.718 nan 8.280 nan 0.000 0.455 149 R N 1.324 121.891 120.500 0.110 0.000 2.127 149 R HA 0.288 4.628 4.340 -0.000 0.000 0.217 149 R C -0.307 176.127 176.300 0.223 0.000 1.074 149 R CA 1.048 57.195 56.100 0.078 0.000 0.991 149 R CB 0.316 30.632 30.300 0.026 0.000 0.895 149 R HN 0.758 nan 8.270 nan 0.000 0.450 150 K N 0.044 120.635 120.400 0.318 0.000 2.551 150 K HA 0.354 4.674 4.320 -0.000 0.000 0.269 150 K C -1.994 174.586 176.600 -0.033 0.000 0.949 150 K CA -0.789 55.606 56.287 0.180 0.000 0.849 150 K CB 1.878 34.402 32.500 0.040 0.000 1.411 150 K HN 0.087 nan 8.250 nan 0.000 0.432 151 I N 1.323 121.760 120.570 -0.221 0.000 2.686 151 I HA 0.465 4.635 4.170 -0.000 0.000 0.295 151 I C -1.585 174.063 176.117 -0.782 0.000 1.114 151 I CA -0.286 60.628 61.300 -0.643 0.000 1.038 151 I CB 2.540 40.030 38.000 -0.850 0.000 1.238 151 I HN 0.602 nan 8.210 nan 0.000 0.420 152 T N 5.990 120.071 114.554 -0.787 0.000 2.881 152 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 152 T C -1.384 172.951 174.700 -0.607 0.000 1.000 152 T CA -0.345 61.403 62.100 -0.587 0.000 0.978 152 T CB 0.983 69.689 68.868 -0.269 0.000 0.997 152 T HN 0.412 nan 8.240 nan 0.000 0.443 153 W N 2.124 123.377 121.300 -0.079 0.000 2.475 153 W HA 0.523 5.183 4.660 -0.000 0.000 0.317 153 W C -0.351 175.967 176.519 -0.334 0.000 1.046 153 W CA -0.729 56.488 57.345 -0.214 0.000 1.215 153 W CB 1.600 31.015 29.460 -0.075 0.000 1.335 153 W HN 0.439 nan 8.180 nan 0.000 0.471 154 T N 1.422 115.739 114.554 -0.395 0.000 2.881 154 T HA 0.153 4.503 4.350 -0.000 0.000 0.290 154 T C -1.039 173.329 174.700 -0.554 0.000 1.000 154 T CA -0.544 61.359 62.100 -0.328 0.000 0.978 154 T CB 1.616 70.359 68.868 -0.208 0.000 0.997 154 T HN 0.295 nan 8.240 nan 0.000 0.443 155 H N 2.347 121.229 119.070 -0.314 0.000 2.652 155 H HA 0.286 4.842 4.556 -0.000 0.000 0.298 155 H C 0.990 176.244 175.328 -0.122 0.000 1.076 155 H CA -0.465 55.504 56.048 -0.131 0.000 1.360 155 H CB 0.793 30.598 29.762 0.070 0.000 1.421 155 H HN 0.441 nan 8.280 nan 0.000 0.464 156 E N 3.682 123.754 120.200 -0.213 0.000 2.427 156 E HA -0.046 4.304 4.350 -0.000 0.000 0.196 156 E C 1.114 177.719 176.600 0.007 0.000 1.028 156 E CA 0.433 56.727 56.400 -0.178 0.000 0.864 156 E CB 0.557 29.970 29.700 -0.478 0.000 0.813 156 E HN 0.511 nan 8.360 nan 0.000 0.514 157 V N -0.580 119.480 119.914 0.242 0.000 3.151 157 V HA 0.043 4.163 4.120 -0.000 0.000 0.241 157 V C 1.809 178.014 176.094 0.186 0.000 1.173 157 V CA 0.654 63.084 62.300 0.217 0.000 1.154 157 V CB 0.371 32.330 31.823 0.228 0.000 0.898 157 V HN 0.056 nan 8.190 nan 0.000 0.473 158 S N 0.238 116.066 115.700 0.212 0.000 2.548 158 S HA 0.311 4.781 4.470 -0.000 0.000 0.215 158 S C 1.614 176.196 174.600 -0.031 0.000 0.976 158 S CA 0.750 58.906 58.200 -0.073 0.000 0.908 158 S CB 0.546 63.502 63.200 -0.407 0.000 0.781 158 S HN 0.928 nan 8.310 nan 0.000 0.519 159 G N 2.896 111.725 108.800 0.047 0.000 2.160 159 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.251 159 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.251 159 G C 0.164 175.070 174.900 0.010 0.000 1.008 159 G CA 0.455 45.570 45.100 0.024 0.000 0.724 159 G HN 0.664 nan 8.290 nan 0.000 0.514 160 T N -1.361 113.202 114.554 0.016 0.000 2.909 160 T HA 0.815 5.165 4.350 -0.000 0.000 0.286 160 T C 0.244 174.967 174.700 0.037 0.000 1.002 160 T CA 0.412 62.522 62.100 0.017 0.000 1.074 160 T CB 2.288 71.158 68.868 0.004 0.000 0.984 160 T HN 1.618 nan 8.240 nan 0.000 0.495 161 S N 0.161 115.884 115.700 0.039 0.000 2.656 161 S HA 0.947 5.417 4.470 -0.000 0.000 0.273 161 S C -0.482 174.180 174.600 0.104 0.000 1.168 161 S CA -0.639 57.593 58.200 0.054 0.000 0.817 161 S CB 1.593 64.804 63.200 0.018 0.000 1.146 161 S HN 1.618 nan 8.310 nan 0.000 0.475 162 G N -0.094 108.812 108.800 0.176 0.000 2.616 162 G HA2 0.642 4.602 3.960 -0.000 0.000 0.294 162 G HA3 0.642 4.602 3.960 -0.000 0.000 0.294 162 G C -1.108 174.006 174.900 0.357 0.000 1.489 162 G CA -0.046 45.211 45.100 0.262 0.000 0.836 162 G HN 1.705 nan 8.290 nan 0.000 0.527 163 S N -0.424 115.455 115.700 0.298 0.000 2.638 163 S HA 0.895 5.364 4.470 -0.000 0.000 0.274 163 S C -1.482 173.278 174.600 0.267 0.000 1.157 163 S CA -0.702 57.582 58.200 0.141 0.000 0.826 163 S CB 2.854 66.070 63.200 0.027 0.000 1.139 163 S HN 1.018 nan 8.310 nan 0.000 0.474 164 D N -0.962 119.545 120.400 0.178 0.000 2.694 164 D HA 0.364 5.004 4.640 -0.000 0.000 0.260 164 D C -2.263 174.141 176.300 0.175 0.000 1.250 164 D CA -0.271 53.888 54.000 0.265 0.000 0.763 164 D CB 1.656 42.755 40.800 0.498 0.000 1.311 164 D HN 0.497 nan 8.370 nan 0.000 0.420 165 D N 1.120 121.592 120.400 0.120 0.000 2.177 165 D HA 0.118 4.758 4.640 -0.000 0.000 0.247 165 D C -0.063 176.159 176.300 -0.130 0.000 1.063 165 D CA -0.411 53.623 54.000 0.056 0.000 0.867 165 D CB 0.862 41.704 40.800 0.070 0.000 1.168 165 D HN 0.310 nan 8.370 nan 0.000 0.445 166 W N 3.144 124.215 121.300 -0.382 0.000 2.391 166 W HA -0.047 4.613 4.660 -0.000 0.000 0.339 166 W C -0.226 176.138 176.519 -0.258 0.000 1.252 166 W CA 0.499 57.505 57.345 -0.564 0.000 1.304 166 W CB 0.422 29.615 29.460 -0.445 0.000 1.179 166 W HN 0.329 nan 8.180 nan 0.000 0.567 167 R N 4.518 124.751 120.500 -0.446 0.000 2.561 167 R HA 0.415 4.754 4.340 -0.000 0.000 0.297 167 R C -0.485 175.674 176.300 -0.236 0.000 0.969 167 R CA -0.177 55.841 56.100 -0.137 0.000 0.879 167 R CB 1.451 31.725 30.300 -0.043 0.000 1.178 167 R HN 0.763 nan 8.270 nan 0.000 0.445 168 S N 0.000 115.758 115.700 0.097 0.000 2.498 168 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 168 S CA 0.000 58.304 58.200 0.174 0.000 1.107 168 S CB 0.000 63.219 63.200 0.031 0.000 0.593 168 S HN 0.000 nan 8.310 nan 0.000 0.517