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 1nqw_1_D DATA FIRST_RESID 1 DATA SEQUENCE MQIYEGKLTA EGLRFGIVAS RFNHALVDRL VEGAIDCIVR HGGREEDITL DATA SEQUENCE VRVPGSWEIP VAAGELARKE DIDAVIAIGV LIRGATPHFD YIASEVSKGL DATA SEQUENCE ANLSLELRKP ITFGVITADT LEQAIERAGT KHGNKGWEAA LSAIEMANLF DATA SEQUENCE KSLR 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.016 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 Q N 4.526 124.322 119.800 -0.007 0.000 2.304 2 Q HA 0.561 4.901 4.340 -0.000 0.000 0.260 2 Q C -0.993 174.990 176.000 -0.027 0.000 0.965 2 Q CA 0.198 55.974 55.803 -0.045 0.000 0.898 2 Q CB 1.343 30.077 28.738 -0.006 0.000 1.196 2 Q HN 0.554 nan 8.270 nan 0.000 0.402 3 I N 3.047 123.548 120.570 -0.116 0.000 2.436 3 I HA 0.316 4.486 4.170 -0.000 0.000 0.289 3 I C -1.155 174.874 176.117 -0.147 0.000 1.010 3 I CA -0.891 60.380 61.300 -0.049 0.000 1.098 3 I CB 1.058 39.040 38.000 -0.030 0.000 1.266 3 I HN 0.541 nan 8.210 nan 0.000 0.434 4 Y N 4.657 124.957 120.300 0.001 0.000 2.364 4 Y HA 0.492 5.042 4.550 -0.000 0.000 0.340 4 Y C 0.091 176.001 175.900 0.017 0.000 0.975 4 Y CA -0.619 57.483 58.100 0.003 0.000 1.089 4 Y CB 1.804 40.258 38.460 -0.009 0.000 1.192 4 Y HN 0.549 nan 8.280 nan 0.000 0.454 5 E N 0.799 121.102 120.200 0.171 0.000 2.430 5 E HA 0.725 5.075 4.350 -0.000 0.000 0.279 5 E C -1.220 175.448 176.600 0.113 0.000 1.003 5 E CA -1.449 55.026 56.400 0.126 0.000 0.801 5 E CB 1.897 31.646 29.700 0.081 0.000 1.313 5 E HN 0.717 nan 8.360 nan 0.000 0.459 6 G N 1.306 110.165 108.800 0.099 0.000 2.356 6 G HA2 0.424 4.384 3.960 -0.000 0.000 0.322 6 G HA3 0.424 4.384 3.960 -0.000 0.000 0.322 6 G C -0.388 174.549 174.900 0.062 0.000 1.125 6 G CA -0.780 44.372 45.100 0.087 0.000 0.885 6 G HN 0.575 nan 8.290 nan 0.000 0.467 7 K N 0.876 121.310 120.400 0.057 0.000 2.179 7 K HA 0.430 4.750 4.320 -0.000 0.000 0.238 7 K C 0.013 176.638 176.600 0.042 0.000 1.033 7 K CA -0.816 55.502 56.287 0.051 0.000 0.926 7 K CB 1.197 33.727 32.500 0.051 0.000 1.151 7 K HN 0.311 nan 8.250 nan 0.000 0.492 8 L N 0.824 122.077 121.223 0.050 0.000 2.818 8 L HA 0.109 4.449 4.340 -0.000 0.000 0.243 8 L C 0.082 177.015 176.870 0.105 0.000 1.185 8 L CA -0.469 54.388 54.840 0.027 0.000 0.988 8 L CB 0.426 42.506 42.059 0.036 0.000 1.292 8 L HN 0.755 nan 8.230 nan 0.000 0.519 9 T N -2.247 112.370 114.554 0.106 0.000 2.817 9 T HA 0.512 4.862 4.350 -0.000 0.000 0.293 9 T C 0.760 175.524 174.700 0.106 0.000 0.964 9 T CA -0.325 61.848 62.100 0.122 0.000 1.085 9 T CB 2.483 71.403 68.868 0.086 0.000 0.921 9 T HN 0.140 nan 8.240 nan 0.000 0.502 10 A N 1.790 124.688 122.820 0.130 0.000 2.423 10 A HA 0.295 4.615 4.320 -0.000 0.000 0.246 10 A C 0.694 178.357 177.584 0.131 0.000 1.278 10 A CA -0.495 51.637 52.037 0.158 0.000 0.903 10 A CB -0.466 18.651 19.000 0.196 0.000 0.997 10 A HN 0.923 nan 8.150 nan 0.000 0.510 11 E N 0.049 120.302 120.200 0.088 0.000 2.558 11 E HA 0.257 4.607 4.350 -0.000 0.000 0.255 11 E C 1.350 177.972 176.600 0.038 0.000 0.968 11 E CA 0.898 57.334 56.400 0.060 0.000 0.939 11 E CB 0.001 29.729 29.700 0.046 0.000 0.921 11 E HN 0.739 nan 8.360 nan 0.000 0.477 12 G N 3.781 112.596 108.800 0.026 0.000 2.184 12 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.264 12 G C 0.242 175.113 174.900 -0.049 0.000 0.975 12 G CA 0.365 45.462 45.100 -0.005 0.000 0.642 12 G HN 0.478 nan 8.290 nan 0.000 0.536 13 L N -0.042 121.146 121.223 -0.058 0.000 2.395 13 L HA 0.643 4.983 4.340 -0.000 0.000 0.269 13 L C 0.902 177.541 176.870 -0.384 0.000 1.133 13 L CA -0.592 54.093 54.840 -0.258 0.000 0.812 13 L CB 0.948 42.824 42.059 -0.305 0.000 1.125 13 L HN 0.136 nan 8.230 nan 0.000 0.452 14 R N 2.283 122.431 120.500 -0.587 0.000 2.480 14 R HA 0.588 4.928 4.340 -0.000 0.000 0.306 14 R C -1.523 174.409 176.300 -0.614 0.000 0.958 14 R CA -0.406 55.451 56.100 -0.404 0.000 0.861 14 R CB 1.637 31.817 30.300 -0.199 0.000 1.171 14 R HN 0.268 nan 8.270 nan 0.000 0.445 15 F N 0.187 120.117 119.950 -0.032 0.000 2.532 15 F HA 0.575 5.102 4.527 -0.000 0.000 0.321 15 F C 0.955 176.735 175.800 -0.033 0.000 1.089 15 F CA -0.950 57.025 58.000 -0.041 0.000 0.926 15 F CB 2.215 41.184 39.000 -0.052 0.000 1.168 15 F HN 0.538 nan 8.300 nan 0.000 0.459 16 G N 2.750 111.634 108.800 0.139 0.000 2.343 16 G HA2 0.684 4.644 3.960 -0.000 0.000 0.319 16 G HA3 0.684 4.644 3.960 -0.000 0.000 0.319 16 G C -1.095 173.849 174.900 0.073 0.000 1.126 16 G CA -0.512 44.634 45.100 0.076 0.000 0.889 16 G HN 0.579 nan 8.290 nan 0.000 0.457 17 I N 1.916 122.514 120.570 0.047 0.000 2.406 17 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 17 I C -0.579 175.549 176.117 0.017 0.000 0.999 17 I CA -0.960 60.354 61.300 0.023 0.000 1.124 17 I CB 2.430 40.437 38.000 0.011 0.000 1.289 17 I HN 0.055 nan 8.210 nan 0.000 0.441 18 V N 5.639 125.559 119.914 0.010 0.000 2.357 18 V HA 0.707 4.827 4.120 -0.000 0.000 0.284 18 V C 0.048 176.148 176.094 0.010 0.000 1.018 18 V CA -0.431 61.875 62.300 0.010 0.000 0.841 18 V CB 1.401 33.228 31.823 0.006 0.000 0.991 18 V HN 0.815 nan 8.190 nan 0.000 0.437 19 A N 3.909 126.740 122.820 0.019 0.000 2.343 19 A HA 0.827 5.147 4.320 -0.000 0.000 0.308 19 A C 0.117 177.729 177.584 0.046 0.000 1.092 19 A CA -0.500 51.553 52.037 0.027 0.000 0.751 19 A CB 1.474 20.491 19.000 0.029 0.000 1.203 19 A HN 0.888 nan 8.150 nan 0.000 0.452 20 S N 1.905 117.640 115.700 0.059 0.000 2.652 20 S HA 0.467 4.936 4.470 -0.000 0.000 0.270 20 S C 0.682 175.353 174.600 0.119 0.000 1.243 20 S CA -0.672 57.584 58.200 0.093 0.000 0.999 20 S CB 1.134 64.400 63.200 0.111 0.000 0.973 20 S HN 0.704 nan 8.310 nan 0.000 0.544 21 R N -0.981 119.603 120.500 0.140 0.000 2.237 21 R HA 0.261 4.601 4.340 -0.000 0.000 0.195 21 R C -0.092 176.318 176.300 0.183 0.000 0.956 21 R CA -0.174 56.007 56.100 0.134 0.000 1.029 21 R CB -0.066 30.272 30.300 0.064 0.000 0.972 21 R HN 0.603 nan 8.270 nan 0.000 0.493 22 F N 3.181 123.189 119.950 0.098 0.000 2.607 22 F HA -0.074 4.453 4.527 -0.000 0.000 0.374 22 F C 0.511 176.372 175.800 0.100 0.000 1.104 22 F CA 0.515 58.577 58.000 0.103 0.000 1.296 22 F CB 0.398 39.456 39.000 0.096 0.000 1.085 22 F HN 0.167 nan 8.300 nan 0.000 0.584 23 N N 3.255 122.021 118.700 0.111 0.000 2.735 23 N HA -0.297 4.443 4.740 -0.000 0.000 0.248 23 N C 1.189 176.722 175.510 0.037 0.000 1.083 23 N CA 1.143 54.258 53.050 0.108 0.000 0.703 23 N CB -1.449 37.183 38.487 0.242 0.000 1.005 23 N HN 0.859 nan 8.380 nan 0.000 0.550 24 H N -1.041 118.032 119.070 0.005 0.000 2.421 24 H HA 0.008 4.564 4.556 -0.000 0.000 0.298 24 H C 1.741 177.074 175.328 0.009 0.000 1.087 24 H CA 1.516 57.571 56.048 0.012 0.000 1.330 24 H CB -0.235 29.523 29.762 -0.006 0.000 1.388 24 H HN 0.348 nan 8.280 nan 0.000 0.526 25 A N 1.530 123.863 122.820 -0.813 0.000 2.024 25 A HA -0.048 4.272 4.320 -0.000 0.000 0.220 25 A C 2.708 180.185 177.584 -0.179 0.000 1.164 25 A CA 1.430 53.172 52.037 -0.492 0.000 0.643 25 A CB -0.605 18.150 19.000 -0.408 0.000 0.806 25 A HN 0.441 nan 8.150 nan 0.000 0.451 26 L N -1.629 119.526 121.223 -0.113 0.000 2.286 26 L HA -0.003 4.337 4.340 -0.000 0.000 0.203 26 L C 2.388 179.257 176.870 -0.002 0.000 1.068 26 L CA 0.331 55.149 54.840 -0.037 0.000 0.811 26 L CB -0.460 41.592 42.059 -0.013 0.000 0.989 26 L HN 0.157 nan 8.230 nan 0.000 0.467 27 V N 0.363 120.289 119.914 0.020 0.000 2.324 27 V HA -0.320 3.800 4.120 -0.000 0.000 0.250 27 V C 2.069 178.189 176.094 0.044 0.000 1.060 27 V CA 2.014 64.340 62.300 0.044 0.000 1.042 27 V CB -0.551 31.320 31.823 0.080 0.000 0.650 27 V HN 0.436 nan 8.190 nan 0.000 0.450 28 D N -0.224 120.208 120.400 0.054 0.000 2.182 28 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 28 D C 2.371 178.695 176.300 0.040 0.000 0.986 28 D CA 0.934 54.971 54.000 0.060 0.000 0.847 28 D CB -0.263 40.588 40.800 0.086 0.000 0.942 28 D HN 0.378 nan 8.370 nan 0.000 0.467 29 R N 0.282 120.798 120.500 0.026 0.000 2.090 29 R HA 0.033 4.373 4.340 -0.000 0.000 0.228 29 R C 2.566 178.889 176.300 0.040 0.000 1.110 29 R CA 0.250 56.366 56.100 0.027 0.000 0.973 29 R CB -0.807 29.502 30.300 0.013 0.000 0.869 29 R HN 0.316 nan 8.270 nan 0.000 0.440 30 L N 0.453 121.697 121.223 0.034 0.000 2.046 30 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 30 L C 2.496 179.389 176.870 0.038 0.000 1.077 30 L CA 0.941 55.803 54.840 0.037 0.000 0.747 30 L CB -0.647 41.422 42.059 0.017 0.000 0.896 30 L HN -0.085 nan 8.230 nan 0.000 0.432 31 V N 0.042 119.975 119.914 0.032 0.000 2.358 31 V HA -0.254 3.866 4.120 -0.000 0.000 0.246 31 V C 2.375 178.489 176.094 0.033 0.000 1.047 31 V CA 1.713 64.028 62.300 0.025 0.000 1.035 31 V CB -0.421 31.419 31.823 0.029 0.000 0.658 31 V HN 0.443 nan 8.190 nan 0.000 0.452 32 E N 0.209 120.437 120.200 0.047 0.000 2.077 32 E HA -0.162 4.188 4.350 -0.000 0.000 0.193 32 E C 2.307 178.963 176.600 0.093 0.000 0.989 32 E CA 1.300 57.735 56.400 0.058 0.000 0.800 32 E CB -0.492 29.240 29.700 0.055 0.000 0.746 32 E HN 0.647 nan 8.360 nan 0.000 0.452 33 G N 0.901 109.775 108.800 0.124 0.000 2.402 33 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 33 G C 1.670 176.675 174.900 0.174 0.000 1.162 33 G CA 0.768 46.021 45.100 0.255 0.000 0.777 33 G HN 0.348 nan 8.290 nan 0.000 0.539 34 A N 0.821 123.662 122.820 0.035 0.000 1.877 34 A HA 0.032 4.352 4.320 -0.000 0.000 0.216 34 A C 2.408 179.904 177.584 -0.147 0.000 1.186 34 A CA 1.340 53.313 52.037 -0.106 0.000 0.620 34 A CB -0.387 18.557 19.000 -0.094 0.000 0.822 34 A HN 0.369 nan 8.150 nan 0.000 0.443 35 I N -0.340 120.195 120.570 -0.060 0.000 2.179 35 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 35 I C 2.328 178.424 176.117 -0.036 0.000 1.088 35 I CA 1.916 63.186 61.300 -0.050 0.000 1.357 35 I CB -0.432 37.566 38.000 -0.004 0.000 1.051 35 I HN 0.426 nan 8.210 nan 0.000 0.409 36 D N 0.228 120.645 120.400 0.029 0.000 2.123 36 D HA -0.249 4.391 4.640 -0.000 0.000 0.196 36 D C 2.315 178.648 176.300 0.055 0.000 0.992 36 D CA 1.355 55.408 54.000 0.089 0.000 0.833 36 D CB -0.164 40.752 40.800 0.193 0.000 0.954 36 D HN 0.403 nan 8.370 nan 0.000 0.455 37 C N -0.354 118.863 119.300 -0.140 0.000 2.432 37 C HA -0.079 4.381 4.460 -0.000 0.000 0.277 37 C C 2.736 177.601 174.990 -0.210 0.000 1.249 37 C CA 0.573 59.303 59.018 -0.480 0.000 1.725 37 C CB -1.403 25.561 27.740 -1.294 0.000 2.028 37 C HN 0.438 nan 8.230 nan 0.000 0.477 38 I N 0.343 120.747 120.570 -0.276 0.000 2.142 38 I HA -0.165 4.005 4.170 -0.000 0.000 0.240 38 I C 2.542 178.635 176.117 -0.040 0.000 1.078 38 I CA 1.696 62.853 61.300 -0.239 0.000 1.343 38 I CB -0.519 37.289 38.000 -0.319 0.000 1.046 38 I HN 0.193 nan 8.210 nan 0.000 0.405 39 V N 0.718 120.623 119.914 -0.016 0.000 2.295 39 V HA -0.243 3.877 4.120 -0.000 0.000 0.246 39 V C 2.392 178.504 176.094 0.031 0.000 1.049 39 V CA 1.829 64.143 62.300 0.023 0.000 1.024 39 V CB -0.702 31.136 31.823 0.024 0.000 0.648 39 V HN 0.364 nan 8.190 nan 0.000 0.447 40 R N -1.071 119.446 120.500 0.030 0.000 2.307 40 R HA -0.019 4.321 4.340 -0.000 0.000 0.199 40 R C 1.599 177.841 176.300 -0.096 0.000 1.000 40 R CA 0.542 56.636 56.100 -0.010 0.000 1.023 40 R CB -0.182 30.126 30.300 0.013 0.000 0.908 40 R HN 0.622 nan 8.270 nan 0.000 0.473 41 H N -1.103 117.949 119.070 -0.031 0.000 2.526 41 H HA 0.151 4.707 4.556 -0.000 0.000 0.274 41 H C 1.166 176.494 175.328 0.000 0.000 0.999 41 H CA 0.735 56.766 56.048 -0.029 0.000 1.157 41 H CB 0.854 30.563 29.762 -0.089 0.000 1.407 41 H HN 0.422 nan 8.280 nan 0.000 0.568 42 G N -0.527 108.324 108.800 0.084 0.000 2.195 42 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.224 42 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.224 42 G C 0.825 175.774 174.900 0.083 0.000 0.990 42 G CA -0.147 44.996 45.100 0.071 0.000 0.639 42 G HN 0.701 nan 8.290 nan 0.000 0.514 43 G N -0.035 108.828 108.800 0.106 0.000 2.527 43 G HA2 0.527 4.487 3.960 -0.000 0.000 0.248 43 G HA3 0.527 4.487 3.960 -0.000 0.000 0.248 43 G C 0.165 175.121 174.900 0.093 0.000 1.231 43 G CA -0.438 44.744 45.100 0.136 0.000 0.838 43 G HN 0.491 nan 8.290 nan 0.000 0.570 44 R N 0.579 121.132 120.500 0.089 0.000 2.368 44 R HA 0.181 4.521 4.340 -0.000 0.000 0.302 44 R C 1.050 177.390 176.300 0.067 0.000 1.002 44 R CA -0.391 55.746 56.100 0.062 0.000 0.929 44 R CB 1.563 31.890 30.300 0.045 0.000 1.073 44 R HN 0.810 nan 8.270 nan 0.000 0.464 45 E N 1.472 121.701 120.200 0.049 0.000 2.204 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.195 45 E C 0.516 177.143 176.600 0.044 0.000 0.990 45 E CA 1.501 57.928 56.400 0.045 0.000 0.821 45 E CB -0.006 29.713 29.700 0.032 0.000 0.750 45 E HN 0.591 nan 8.360 nan 0.000 0.477 46 E N 0.511 120.733 120.200 0.038 0.000 2.409 46 E HA -0.083 4.267 4.350 -0.000 0.000 0.198 46 E C 0.600 177.220 176.600 0.033 0.000 1.024 46 E CA 1.048 57.466 56.400 0.030 0.000 0.861 46 E CB 0.012 29.726 29.700 0.023 0.000 0.788 46 E HN 0.311 nan 8.360 nan 0.000 0.521 47 D N -0.233 120.195 120.400 0.047 0.000 2.342 47 D HA 0.126 4.766 4.640 -0.000 0.000 0.221 47 D C -0.122 176.222 176.300 0.074 0.000 1.101 47 D CA 0.116 54.141 54.000 0.042 0.000 0.837 47 D CB 0.338 41.159 40.800 0.035 0.000 0.938 47 D HN 0.185 nan 8.370 nan 0.000 0.508 48 I N 0.476 121.096 120.570 0.084 0.000 2.359 48 I HA 0.154 4.324 4.170 -0.000 0.000 0.294 48 I C 0.148 176.301 176.117 0.059 0.000 0.987 48 I CA -0.162 61.198 61.300 0.100 0.000 1.225 48 I CB 1.891 39.942 38.000 0.085 0.000 1.366 48 I HN -0.356 nan 8.210 nan 0.000 0.466 49 T N 7.141 121.729 114.554 0.057 0.000 2.770 49 T HA 0.444 4.794 4.350 -0.000 0.000 0.283 49 T C -0.640 174.081 174.700 0.035 0.000 0.988 49 T CA -0.353 61.769 62.100 0.035 0.000 0.957 49 T CB 1.122 70.005 68.868 0.025 0.000 0.930 49 T HN 0.215 nan 8.240 nan 0.000 0.443 50 L N 5.691 126.931 121.223 0.027 0.000 2.287 50 L HA 0.726 5.066 4.340 -0.000 0.000 0.287 50 L C -1.030 175.852 176.870 0.020 0.000 1.022 50 L CA -0.436 54.418 54.840 0.024 0.000 0.814 50 L CB 1.132 43.204 42.059 0.022 0.000 1.217 50 L HN 0.400 nan 8.230 nan 0.000 0.420 51 V N 5.979 125.904 119.914 0.019 0.000 2.448 51 V HA 0.573 4.693 4.120 -0.000 0.000 0.295 51 V C 0.035 176.141 176.094 0.021 0.000 1.025 51 V CA -0.661 61.650 62.300 0.018 0.000 0.859 51 V CB 1.647 33.479 31.823 0.015 0.000 0.988 51 V HN 0.712 nan 8.190 nan 0.000 0.431 52 R N 2.990 123.503 120.500 0.023 0.000 2.474 52 R HA 0.825 5.165 4.340 -0.000 0.000 0.295 52 R C -0.741 175.580 176.300 0.035 0.000 0.980 52 R CA -0.540 55.577 56.100 0.029 0.000 0.934 52 R CB 2.053 32.367 30.300 0.025 0.000 1.101 52 R HN 0.666 nan 8.270 nan 0.000 0.469 53 V N -0.074 119.869 119.914 0.048 0.000 3.130 53 V HA 0.474 4.594 4.120 -0.000 0.000 0.310 53 V C -2.504 173.641 176.094 0.086 0.000 1.158 53 V CA -2.200 60.137 62.300 0.061 0.000 1.029 53 V CB 2.306 34.164 31.823 0.059 0.000 1.057 53 V HN 0.467 nan 8.190 nan 0.000 0.436 54 P HA 0.162 nan 4.420 nan 0.000 0.213 54 P C 0.626 178.044 177.300 0.196 0.000 1.170 54 P CA 2.074 65.257 63.100 0.138 0.000 0.898 54 P CB 0.014 31.799 31.700 0.141 0.000 0.787 55 G N -2.772 106.148 108.800 0.200 0.000 2.766 55 G HA2 0.334 4.294 3.960 -0.000 0.000 0.288 55 G HA3 0.334 4.294 3.960 -0.000 0.000 0.288 55 G C 0.589 175.582 174.900 0.156 0.000 1.408 55 G CA -0.131 45.095 45.100 0.211 0.000 0.852 55 G HN -0.181 nan 8.290 nan 0.000 0.487 56 S N -0.608 115.159 115.700 0.112 0.000 2.400 56 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 56 S C 1.614 176.267 174.600 0.087 0.000 1.025 56 S CA 1.403 59.642 58.200 0.066 0.000 0.993 56 S CB -0.311 62.898 63.200 0.014 0.000 0.808 56 S HN 0.590 nan 8.310 nan 0.000 0.478 57 W N 2.318 123.601 121.300 -0.029 0.000 2.321 57 W HA -0.201 4.459 4.660 -0.000 0.000 0.306 57 W C 1.101 177.619 176.519 -0.001 0.000 1.217 57 W CA 1.681 59.012 57.345 -0.023 0.000 1.257 57 W CB -0.196 29.253 29.460 -0.019 0.000 1.145 57 W HN 0.317 nan 8.180 nan 0.000 0.509 58 E N 0.154 120.416 120.200 0.103 0.000 2.478 58 E HA -0.014 4.336 4.350 -0.000 0.000 0.194 58 E C 1.928 178.507 176.600 -0.035 0.000 1.045 58 E CA 0.454 56.869 56.400 0.026 0.000 0.868 58 E CB -0.457 29.321 29.700 0.130 0.000 0.885 58 E HN 0.310 nan 8.360 nan 0.000 0.505 59 I N 1.273 121.821 120.570 -0.037 0.000 2.163 59 I HA -0.214 3.956 4.170 -0.000 0.000 0.243 59 I C -0.795 175.284 176.117 -0.063 0.000 1.085 59 I CA 1.166 62.446 61.300 -0.033 0.000 1.347 59 I CB -1.133 36.857 38.000 -0.017 0.000 1.044 59 I HN 0.129 nan 8.210 nan 0.000 0.408 60 P HA -0.176 nan 4.420 nan 0.000 0.214 60 P C 2.020 179.260 177.300 -0.099 0.000 1.163 60 P CA 1.197 64.226 63.100 -0.118 0.000 0.883 60 P CB -0.016 31.570 31.700 -0.192 0.000 0.788 61 V N -0.271 119.573 119.914 -0.117 0.000 2.392 61 V HA -0.278 3.842 4.120 -0.000 0.000 0.249 61 V C 2.139 178.209 176.094 -0.040 0.000 1.059 61 V CA 2.451 64.707 62.300 -0.074 0.000 1.051 61 V CB -1.368 30.415 31.823 -0.066 0.000 0.658 61 V HN 0.058 nan 8.190 nan 0.000 0.455 62 A N -0.499 122.302 122.820 -0.031 0.000 1.897 62 A HA 0.058 4.378 4.320 -0.000 0.000 0.215 62 A C 2.401 179.976 177.584 -0.015 0.000 1.181 62 A CA 1.726 53.755 52.037 -0.013 0.000 0.620 62 A CB -0.876 18.123 19.000 -0.002 0.000 0.821 62 A HN 0.757 nan 8.150 nan 0.000 0.443 63 A N -0.332 122.475 122.820 -0.022 0.000 1.972 63 A HA 0.119 4.439 4.320 -0.000 0.000 0.219 63 A C 2.339 179.909 177.584 -0.022 0.000 1.169 63 A CA 1.832 53.858 52.037 -0.018 0.000 0.635 63 A CB -1.275 17.714 19.000 -0.018 0.000 0.810 63 A HN 0.700 nan 8.150 nan 0.000 0.446 64 G N -0.480 108.302 108.800 -0.030 0.000 2.422 64 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 64 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 64 G C 1.386 176.273 174.900 -0.021 0.000 1.146 64 G CA 1.000 46.082 45.100 -0.030 0.000 0.769 64 G HN 0.470 nan 8.290 nan 0.000 0.547 65 E N 0.342 120.532 120.200 -0.017 0.000 2.072 65 E HA 0.037 4.387 4.350 -0.000 0.000 0.190 65 E C 2.676 179.269 176.600 -0.011 0.000 0.982 65 E CA 0.248 56.641 56.400 -0.012 0.000 0.803 65 E CB -0.361 29.335 29.700 -0.008 0.000 0.755 65 E HN 0.407 nan 8.360 nan 0.000 0.453 66 L N 0.371 121.588 121.223 -0.010 0.000 2.056 66 L HA -0.099 4.241 4.340 -0.000 0.000 0.207 66 L C 2.382 179.243 176.870 -0.015 0.000 1.078 66 L CA 1.075 55.910 54.840 -0.008 0.000 0.749 66 L CB -0.417 41.641 42.059 -0.003 0.000 0.901 66 L HN 0.063 nan 8.230 nan 0.000 0.433 67 A N -0.236 122.573 122.820 -0.018 0.000 2.015 67 A HA -0.175 4.145 4.320 -0.000 0.000 0.219 67 A C 2.245 179.816 177.584 -0.021 0.000 1.163 67 A CA 1.146 53.168 52.037 -0.024 0.000 0.646 67 A CB -0.414 18.570 19.000 -0.027 0.000 0.806 67 A HN 0.336 nan 8.150 nan 0.000 0.448 68 R N -0.304 120.185 120.500 -0.017 0.000 2.276 68 R HA 0.047 4.387 4.340 -0.000 0.000 0.203 68 R C 0.011 176.303 176.300 -0.014 0.000 1.017 68 R CA 0.282 56.373 56.100 -0.014 0.000 1.010 68 R CB -0.039 30.254 30.300 -0.012 0.000 0.900 68 R HN 0.348 nan 8.270 nan 0.000 0.469 69 K N 1.213 121.604 120.400 -0.016 0.000 2.379 69 K HA -0.063 4.257 4.320 -0.000 0.000 0.284 69 K C 0.874 177.461 176.600 -0.022 0.000 1.044 69 K CA 0.058 56.335 56.287 -0.017 0.000 0.974 69 K CB 0.940 33.429 32.500 -0.018 0.000 0.962 69 K HN 0.092 nan 8.250 nan 0.000 0.474 70 E N 2.541 122.730 120.200 -0.019 0.000 2.204 70 E HA -0.198 4.152 4.350 -0.000 0.000 0.195 70 E C 0.298 176.881 176.600 -0.029 0.000 0.990 70 E CA 1.411 57.799 56.400 -0.019 0.000 0.821 70 E CB 0.252 29.943 29.700 -0.014 0.000 0.750 70 E HN 0.623 nan 8.360 nan 0.000 0.477 71 D N 0.237 120.617 120.400 -0.033 0.000 2.395 71 D HA 0.053 4.693 4.640 -0.000 0.000 0.226 71 D C 0.103 176.364 176.300 -0.065 0.000 1.146 71 D CA -0.123 53.850 54.000 -0.045 0.000 0.830 71 D CB -0.009 40.770 40.800 -0.035 0.000 0.958 71 D HN 0.067 nan 8.370 nan 0.000 0.501 72 I N 1.259 121.788 120.570 -0.068 0.000 2.389 72 I HA 0.141 4.311 4.170 -0.000 0.000 0.288 72 I C 0.328 176.372 176.117 -0.121 0.000 0.999 72 I CA -0.473 60.770 61.300 -0.094 0.000 1.129 72 I CB 2.105 40.071 38.000 -0.056 0.000 1.288 72 I HN -0.192 nan 8.210 nan 0.000 0.444 73 D N 4.688 124.963 120.400 -0.209 0.000 2.305 73 D HA 0.224 4.864 4.640 -0.000 0.000 0.206 73 D C 0.619 176.810 176.300 -0.181 0.000 0.974 73 D CA 0.704 54.580 54.000 -0.208 0.000 0.871 73 D CB 1.119 41.731 40.800 -0.312 0.000 0.947 73 D HN 0.616 nan 8.370 nan 0.000 0.516 74 A N -0.142 122.586 122.820 -0.153 0.000 2.599 74 A HA 0.517 4.837 4.320 -0.000 0.000 0.294 74 A C -1.425 176.184 177.584 0.041 0.000 1.055 74 A CA -0.601 51.406 52.037 -0.051 0.000 0.683 74 A CB 1.345 20.355 19.000 0.018 0.000 1.278 74 A HN -0.117 nan 8.150 nan 0.000 0.412 75 V N 1.445 121.372 119.914 0.022 0.000 2.555 75 V HA 0.563 4.683 4.120 -0.000 0.000 0.302 75 V C -0.571 175.544 176.094 0.034 0.000 1.038 75 V CA -0.305 62.017 62.300 0.037 0.000 0.887 75 V CB 1.636 33.463 31.823 0.007 0.000 0.991 75 V HN 0.671 nan 8.190 nan 0.000 0.434 76 I N 3.596 124.184 120.570 0.032 0.000 2.355 76 I HA 0.637 4.807 4.170 -0.000 0.000 0.288 76 I C 0.380 176.494 176.117 -0.004 0.000 0.999 76 I CA -0.411 60.889 61.300 0.001 0.000 1.163 76 I CB 1.686 39.663 38.000 -0.037 0.000 1.316 76 I HN 0.683 nan 8.210 nan 0.000 0.454 77 A N 8.308 131.127 122.820 -0.001 0.000 2.276 77 A HA 0.774 5.094 4.320 -0.000 0.000 0.300 77 A C -0.379 177.163 177.584 -0.070 0.000 1.235 77 A CA -0.280 51.748 52.037 -0.015 0.000 0.867 77 A CB 0.188 19.204 19.000 0.027 0.000 1.137 77 A HN 0.683 nan 8.150 nan 0.000 0.527 78 I N 2.505 123.041 120.570 -0.057 0.000 2.466 78 I HA 0.671 4.841 4.170 -0.000 0.000 0.289 78 I C 0.483 176.571 176.117 -0.049 0.000 1.026 78 I CA -0.311 60.948 61.300 -0.068 0.000 1.078 78 I CB 2.232 40.212 38.000 -0.032 0.000 1.249 78 I HN 0.783 nan 8.210 nan 0.000 0.429 79 G N 4.438 113.194 108.800 -0.073 0.000 2.623 79 G HA2 0.617 4.577 3.960 -0.000 0.000 0.290 79 G HA3 0.617 4.577 3.960 -0.000 0.000 0.290 79 G C -1.973 172.912 174.900 -0.025 0.000 1.437 79 G CA -0.414 44.671 45.100 -0.026 0.000 0.798 79 G HN 0.262 nan 8.290 nan 0.000 0.488 80 V N 0.826 120.763 119.914 0.038 0.000 2.447 80 V HA 0.472 4.592 4.120 -0.000 0.000 0.292 80 V C -0.437 175.716 176.094 0.098 0.000 1.021 80 V CA -0.437 61.899 62.300 0.060 0.000 0.850 80 V CB 1.254 33.127 31.823 0.083 0.000 1.005 80 V HN 0.605 nan 8.190 nan 0.000 0.426 81 L N 6.201 127.474 121.223 0.085 0.000 2.296 81 L HA 0.646 4.986 4.340 -0.000 0.000 0.286 81 L C -0.650 176.426 176.870 0.343 0.000 1.023 81 L CA -0.226 54.699 54.840 0.141 0.000 0.812 81 L CB 1.638 43.681 42.059 -0.028 0.000 1.223 81 L HN 0.494 nan 8.230 nan 0.000 0.421 82 I N 3.600 124.364 120.570 0.323 0.000 2.447 82 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 82 I C 0.026 176.208 176.117 0.109 0.000 1.023 82 I CA -0.699 60.721 61.300 0.201 0.000 1.083 82 I CB 1.902 39.976 38.000 0.123 0.000 1.245 82 I HN 0.583 nan 8.210 nan 0.000 0.434 83 R N 3.892 124.174 120.500 -0.363 0.000 2.570 83 R HA 0.311 4.651 4.340 -0.000 0.000 0.277 83 R C 0.317 176.517 176.300 -0.166 0.000 1.039 83 R CA 0.368 56.126 56.100 -0.569 0.000 1.065 83 R CB 0.699 30.403 30.300 -0.993 0.000 0.964 83 R HN 0.896 nan 8.270 nan 0.000 0.428 84 G N 1.418 110.194 108.800 -0.040 0.000 3.019 84 G HA2 0.377 4.337 3.960 -0.000 0.000 0.152 84 G HA3 0.377 4.337 3.960 -0.000 0.000 0.152 84 G C 0.192 175.085 174.900 -0.012 0.000 1.320 84 G CA 0.243 45.345 45.100 0.003 0.000 1.013 84 G HN 0.666 nan 8.290 nan 0.000 0.593 85 A N -1.126 121.701 122.820 0.012 0.000 2.081 85 A HA 0.387 4.707 4.320 -0.000 0.000 0.214 85 A C 1.536 179.134 177.584 0.025 0.000 1.158 85 A CA 1.773 53.815 52.037 0.008 0.000 0.724 85 A CB -0.630 18.375 19.000 0.009 0.000 0.826 85 A HN 0.970 nan 8.150 nan 0.000 0.463 86 T N -4.305 110.281 114.554 0.054 0.000 2.938 86 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 86 T C -2.215 172.567 174.700 0.136 0.000 1.028 86 T CA -1.562 60.592 62.100 0.090 0.000 1.005 86 T CB 1.292 70.219 68.868 0.099 0.000 1.157 86 T HN -0.053 nan 8.240 nan 0.000 0.550 87 P HA 0.054 nan 4.420 nan 0.000 0.239 87 P C 1.003 178.454 177.300 0.251 0.000 1.184 87 P CA 0.674 63.876 63.100 0.169 0.000 0.760 87 P CB -0.287 31.541 31.700 0.213 0.000 0.884 88 H N -0.479 118.712 119.070 0.201 0.000 2.357 88 H HA -0.199 4.356 4.556 -0.000 0.000 0.296 88 H C 1.703 177.137 175.328 0.176 0.000 1.108 88 H CA 1.829 58.001 56.048 0.205 0.000 1.273 88 H CB -0.914 28.910 29.762 0.103 0.000 1.367 88 H HN 0.076 nan 8.280 nan 0.000 0.498 89 F N 1.221 121.213 119.950 0.070 0.000 2.091 89 F HA -0.300 4.227 4.527 -0.000 0.000 0.299 89 F C 2.033 177.791 175.800 -0.071 0.000 1.103 89 F CA 2.088 60.081 58.000 -0.012 0.000 1.228 89 F CB -0.253 38.745 39.000 -0.003 0.000 0.984 89 F HN 0.210 nan 8.300 nan 0.000 0.477 90 D N -0.325 120.103 120.400 0.047 0.000 2.104 90 D HA -0.246 4.394 4.640 -0.000 0.000 0.194 90 D C 2.160 178.260 176.300 -0.334 0.000 0.994 90 D CA 2.120 55.992 54.000 -0.214 0.000 0.830 90 D CB -0.894 39.687 40.800 -0.364 0.000 0.959 90 D HN 0.447 nan 8.370 nan 0.000 0.452 91 Y N 0.857 121.122 120.300 -0.059 0.000 2.242 91 Y HA -0.038 4.512 4.550 -0.000 0.000 0.291 91 Y C 2.563 178.439 175.900 -0.040 0.000 1.137 91 Y CA 0.328 58.394 58.100 -0.057 0.000 1.181 91 Y CB -0.273 38.141 38.460 -0.076 0.000 0.989 91 Y HN -0.063 nan 8.280 nan 0.000 0.527 92 I N -0.380 120.180 120.570 -0.018 0.000 2.233 92 I HA -0.259 3.911 4.170 -0.000 0.000 0.243 92 I C 2.619 178.704 176.117 -0.053 0.000 1.093 92 I CA 1.023 62.354 61.300 0.052 0.000 1.380 92 I CB -0.602 37.371 38.000 -0.045 0.000 1.067 92 I HN 0.180 nan 8.210 nan 0.000 0.413 93 A N 0.366 123.033 122.820 -0.256 0.000 1.902 93 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 93 A C 2.491 180.005 177.584 -0.116 0.000 1.181 93 A CA 2.260 54.135 52.037 -0.271 0.000 0.623 93 A CB -0.728 17.935 19.000 -0.563 0.000 0.818 93 A HN 0.398 nan 8.150 nan 0.000 0.443 94 S N -0.229 115.412 115.700 -0.099 0.000 2.368 94 S HA -0.114 4.356 4.470 -0.000 0.000 0.225 94 S C 1.858 176.438 174.600 -0.034 0.000 1.030 94 S CA 1.347 59.516 58.200 -0.052 0.000 0.999 94 S CB -0.243 62.944 63.200 -0.022 0.000 0.844 94 S HN 0.575 nan 8.310 nan 0.000 0.459 95 E N 0.726 120.923 120.200 -0.003 0.000 2.158 95 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 95 E C 2.211 178.727 176.600 -0.140 0.000 0.982 95 E CA 0.389 56.749 56.400 -0.067 0.000 0.823 95 E CB -0.730 28.933 29.700 -0.061 0.000 0.766 95 E HN 0.349 nan 8.360 nan 0.000 0.468 96 V N 1.465 121.326 119.914 -0.089 0.000 2.358 96 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 96 V C 2.309 178.403 176.094 -0.001 0.000 1.047 96 V CA 2.437 64.699 62.300 -0.063 0.000 1.035 96 V CB -0.425 31.399 31.823 0.001 0.000 0.658 96 V HN 0.353 nan 8.190 nan 0.000 0.452 97 S N -0.118 115.582 115.700 -0.000 0.000 2.355 97 S HA -0.261 4.209 4.470 -0.000 0.000 0.222 97 S C 2.136 176.633 174.600 -0.172 0.000 1.031 97 S CA 1.712 59.825 58.200 -0.145 0.000 0.993 97 S CB -0.665 62.366 63.200 -0.281 0.000 0.859 97 S HN 0.701 nan 8.310 nan 0.000 0.453 98 K N 1.777 122.101 120.400 -0.127 0.000 2.057 98 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 98 K C 2.294 178.830 176.600 -0.105 0.000 1.049 98 K CA 1.454 57.674 56.287 -0.111 0.000 0.931 98 K CB -1.037 31.414 32.500 -0.083 0.000 0.714 98 K HN 0.460 nan 8.250 nan 0.000 0.440 99 G N 1.739 110.469 108.800 -0.115 0.000 2.421 99 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.216 99 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.216 99 G C 1.596 176.443 174.900 -0.089 0.000 1.171 99 G CA 0.797 45.826 45.100 -0.118 0.000 0.775 99 G HN 0.228 nan 8.290 nan 0.000 0.543 100 L N 0.690 121.871 121.223 -0.070 0.000 2.017 100 L HA -0.082 4.258 4.340 -0.000 0.000 0.208 100 L C 3.442 180.275 176.870 -0.062 0.000 1.073 100 L CA 1.158 55.974 54.840 -0.040 0.000 0.745 100 L CB -0.485 41.591 42.059 0.028 0.000 0.894 100 L HN 0.310 nan 8.230 nan 0.000 0.432 101 A N 0.124 122.885 122.820 -0.098 0.000 1.902 101 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 101 A C 2.060 179.602 177.584 -0.070 0.000 1.181 101 A CA 1.933 53.910 52.037 -0.099 0.000 0.623 101 A CB -0.580 18.341 19.000 -0.132 0.000 0.818 101 A HN 0.427 nan 8.150 nan 0.000 0.443 102 N N 0.121 118.779 118.700 -0.069 0.000 2.120 102 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 102 N C 1.631 177.114 175.510 -0.045 0.000 1.024 102 N CA 1.293 54.310 53.050 -0.054 0.000 0.852 102 N CB -0.507 37.946 38.487 -0.056 0.000 1.003 102 N HN 0.508 nan 8.380 nan 0.000 0.424 103 L N -0.004 121.190 121.223 -0.049 0.000 2.046 103 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 103 L C 2.458 179.308 176.870 -0.034 0.000 1.077 103 L CA 0.884 55.700 54.840 -0.041 0.000 0.747 103 L CB -0.466 41.567 42.059 -0.043 0.000 0.896 103 L HN 0.148 nan 8.230 nan 0.000 0.432 104 S N 0.029 115.705 115.700 -0.040 0.000 2.370 104 S HA -0.156 4.314 4.470 -0.000 0.000 0.226 104 S C 1.960 176.549 174.600 -0.018 0.000 1.033 104 S CA 1.261 59.437 58.200 -0.040 0.000 1.011 104 S CB -0.156 63.011 63.200 -0.054 0.000 0.852 104 S HN 0.306 nan 8.310 nan 0.000 0.457 105 L N 0.814 122.027 121.223 -0.016 0.000 2.109 105 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 105 L C 2.765 179.635 176.870 0.001 0.000 1.086 105 L CA 1.614 56.453 54.840 -0.002 0.000 0.760 105 L CB -0.586 41.466 42.059 -0.012 0.000 0.910 105 L HN 0.462 nan 8.230 nan 0.000 0.437 106 E N 0.873 121.067 120.200 -0.010 0.000 2.072 106 E HA -0.174 4.176 4.350 -0.000 0.000 0.191 106 E C 2.082 178.681 176.600 -0.002 0.000 0.985 106 E CA 0.937 57.332 56.400 -0.009 0.000 0.801 106 E CB 0.102 29.792 29.700 -0.016 0.000 0.750 106 E HN 0.482 nan 8.360 nan 0.000 0.452 107 L N 0.112 121.333 121.223 -0.002 0.000 2.592 107 L HA 0.222 4.562 4.340 -0.000 0.000 0.227 107 L C 0.338 177.224 176.870 0.026 0.000 1.127 107 L CA -0.060 54.782 54.840 0.003 0.000 0.884 107 L CB -0.043 42.010 42.059 -0.009 0.000 1.065 107 L HN 0.063 nan 8.230 nan 0.000 0.457 108 R N 1.065 121.591 120.500 0.044 0.000 3.251 108 R HA -0.195 4.145 4.340 -0.000 0.000 0.249 108 R C -0.071 176.327 176.300 0.162 0.000 0.949 108 R CA 0.671 56.839 56.100 0.114 0.000 0.645 108 R CB -1.514 28.847 30.300 0.101 0.000 1.065 108 R HN 0.309 nan 8.270 nan 0.000 0.452 109 K N 0.338 120.754 120.400 0.027 0.000 2.523 109 K HA 0.416 4.736 4.320 -0.000 0.000 0.257 109 K C -2.848 173.607 176.600 -0.243 0.000 0.932 109 K CA -2.312 53.907 56.287 -0.112 0.000 0.812 109 K CB 2.233 34.697 32.500 -0.060 0.000 1.326 109 K HN -0.281 nan 8.250 nan 0.000 0.433 110 P HA 0.186 nan 4.420 nan 0.000 0.271 110 P C -0.965 176.239 177.300 -0.160 0.000 1.220 110 P CA 0.040 62.935 63.100 -0.340 0.000 0.768 110 P CB 0.400 31.840 31.700 -0.434 0.000 0.848 111 I N 2.452 122.962 120.570 -0.101 0.000 2.468 111 I HA 0.246 4.416 4.170 -0.000 0.000 0.284 111 I C 0.470 176.584 176.117 -0.004 0.000 1.038 111 I CA -0.623 60.654 61.300 -0.038 0.000 1.083 111 I CB 2.025 40.009 38.000 -0.026 0.000 1.223 111 I HN 0.275 nan 8.210 nan 0.000 0.443 112 T N 1.894 116.460 114.554 0.020 0.000 2.934 112 T HA 0.490 4.840 4.350 -0.000 0.000 0.283 112 T C -0.623 174.162 174.700 0.141 0.000 1.005 112 T CA -0.483 61.652 62.100 0.059 0.000 1.041 112 T CB 1.927 70.805 68.868 0.016 0.000 1.042 112 T HN 0.233 nan 8.240 nan 0.000 0.505 113 F N 2.032 121.963 119.950 -0.032 0.000 2.303 113 F HA 0.616 5.143 4.527 -0.000 0.000 0.368 113 F C 0.717 176.511 175.800 -0.011 0.000 1.105 113 F CA -1.371 56.615 58.000 -0.024 0.000 1.153 113 F CB 0.468 39.454 39.000 -0.023 0.000 1.362 113 F HN 0.863 nan 8.300 nan 0.000 0.511 114 G N 5.016 113.662 108.800 -0.257 0.000 4.222 114 G HA2 0.394 4.354 3.960 -0.000 0.000 0.301 114 G HA3 0.394 4.354 3.960 -0.000 0.000 0.301 114 G C -0.997 173.690 174.900 -0.355 0.000 1.171 114 G CA -0.168 44.791 45.100 -0.235 0.000 0.937 114 G HN 0.351 nan 8.290 nan 0.000 0.557 115 V N 1.702 121.166 119.914 -0.751 0.000 2.364 115 V HA 0.358 4.478 4.120 -0.000 0.000 0.272 115 V C 0.275 176.103 176.094 -0.444 0.000 1.036 115 V CA -0.817 61.118 62.300 -0.607 0.000 0.880 115 V CB 1.271 32.636 31.823 -0.762 0.000 0.991 115 V HN 0.227 nan 8.190 nan 0.000 0.460 116 I N 4.768 125.226 120.570 -0.187 0.000 2.496 116 I HA 0.245 4.415 4.170 -0.000 0.000 0.285 116 I C 0.716 176.835 176.117 0.002 0.000 1.080 116 I CA 0.522 61.784 61.300 -0.063 0.000 1.404 116 I CB 1.454 39.450 38.000 -0.008 0.000 1.403 116 I HN 0.788 nan 8.210 nan 0.000 0.539 117 T N 3.611 118.215 114.554 0.084 0.000 3.241 117 T HA 0.759 5.109 4.350 -0.000 0.000 0.387 117 T C -0.386 174.520 174.700 0.343 0.000 1.451 117 T CA -0.766 61.465 62.100 0.219 0.000 1.363 117 T CB 0.715 69.678 68.868 0.158 0.000 1.074 117 T HN 0.578 nan 8.240 nan 0.000 0.598 118 A N 1.715 124.715 122.820 0.300 0.000 2.312 118 A HA 0.658 4.978 4.320 -0.000 0.000 0.328 118 A C 0.798 178.341 177.584 -0.068 0.000 1.158 118 A CA -0.731 51.374 52.037 0.113 0.000 0.821 118 A CB 0.815 19.847 19.000 0.054 0.000 1.170 118 A HN 0.584 nan 8.150 nan 0.000 0.490 119 D N 0.169 120.490 120.400 -0.132 0.000 2.194 119 D HA 0.022 4.662 4.640 -0.000 0.000 0.204 119 D C 0.902 177.095 176.300 -0.179 0.000 0.964 119 D CA 2.093 55.942 54.000 -0.251 0.000 0.846 119 D CB 0.203 40.905 40.800 -0.164 0.000 0.962 119 D HN 0.743 nan 8.370 nan 0.000 0.490 120 T N -2.485 112.010 114.554 -0.099 0.000 2.901 120 T HA 0.304 4.654 4.350 -0.000 0.000 0.293 120 T C 0.837 175.514 174.700 -0.039 0.000 1.084 120 T CA -0.842 61.218 62.100 -0.068 0.000 1.008 120 T CB 1.951 70.783 68.868 -0.060 0.000 1.170 120 T HN -0.180 nan 8.240 nan 0.000 0.509 121 L N 0.888 122.096 121.223 -0.025 0.000 2.042 121 L HA 0.059 4.399 4.340 -0.000 0.000 0.210 121 L C 2.520 179.375 176.870 -0.024 0.000 1.076 121 L CA 2.267 57.100 54.840 -0.011 0.000 0.749 121 L CB -1.000 41.054 42.059 -0.007 0.000 0.893 121 L HN 0.992 nan 8.230 nan 0.000 0.432 122 E N -0.986 119.192 120.200 -0.036 0.000 2.051 122 E HA -0.293 4.057 4.350 -0.000 0.000 0.192 122 E C 2.153 178.711 176.600 -0.070 0.000 0.991 122 E CA 1.535 57.906 56.400 -0.049 0.000 0.799 122 E CB -0.168 29.501 29.700 -0.051 0.000 0.748 122 E HN 0.686 nan 8.360 nan 0.000 0.449 123 Q N -0.214 119.541 119.800 -0.074 0.000 2.135 123 Q HA -0.180 4.160 4.340 -0.000 0.000 0.204 123 Q C 2.140 178.101 176.000 -0.065 0.000 0.981 123 Q CA 1.494 57.240 55.803 -0.095 0.000 0.856 123 Q CB -0.153 28.544 28.738 -0.068 0.000 0.902 123 Q HN 0.376 nan 8.270 nan 0.000 0.425 124 A N 0.585 123.387 122.820 -0.029 0.000 1.898 124 A HA -0.148 4.172 4.320 -0.000 0.000 0.216 124 A C 1.997 179.571 177.584 -0.016 0.000 1.181 124 A CA 1.038 53.072 52.037 -0.005 0.000 0.620 124 A CB -0.510 18.503 19.000 0.021 0.000 0.819 124 A HN 0.305 nan 8.150 nan 0.000 0.442 125 I N -0.331 120.223 120.570 -0.027 0.000 2.226 125 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 125 I C 2.411 178.510 176.117 -0.030 0.000 1.100 125 I CA 1.463 62.747 61.300 -0.026 0.000 1.374 125 I CB -0.447 37.535 38.000 -0.029 0.000 1.057 125 I HN 0.409 nan 8.210 nan 0.000 0.413 126 E N 0.709 120.873 120.200 -0.060 0.000 2.118 126 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 126 E C 1.984 178.581 176.600 -0.004 0.000 0.992 126 E CA 1.140 57.495 56.400 -0.075 0.000 0.804 126 E CB -0.068 29.476 29.700 -0.260 0.000 0.741 126 E HN 0.466 nan 8.360 nan 0.000 0.458 127 R N -0.462 120.035 120.500 -0.005 0.000 2.334 127 R HA 0.207 4.547 4.340 -0.000 0.000 0.216 127 R C 0.432 176.750 176.300 0.030 0.000 0.905 127 R CA 0.221 56.344 56.100 0.038 0.000 1.064 127 R CB 0.827 31.148 30.300 0.035 0.000 1.046 127 R HN -0.071 nan 8.270 nan 0.000 0.508 128 A N 0.491 123.320 122.820 0.015 0.000 3.154 128 A HA 0.495 4.815 4.320 -0.000 0.000 0.310 128 A C 0.762 178.352 177.584 0.010 0.000 1.093 128 A CA -0.010 52.035 52.037 0.014 0.000 1.006 128 A CB -0.020 18.983 19.000 0.005 0.000 1.084 128 A HN 0.298 nan 8.150 nan 0.000 0.549 129 G N -0.268 108.538 108.800 0.011 0.000 2.134 129 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.209 129 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.209 129 G C 0.572 175.466 174.900 -0.010 0.000 0.993 129 G CA 0.973 46.070 45.100 -0.005 0.000 0.669 129 G HN 1.589 nan 8.290 nan 0.000 0.519 130 T N -2.430 112.125 114.554 0.002 0.000 2.061 130 T HA 0.519 4.869 4.350 -0.000 0.000 0.190 130 T C 1.840 176.559 174.700 0.031 0.000 0.781 130 T CA 0.762 62.865 62.100 0.005 0.000 1.192 130 T CB 0.111 68.979 68.868 0.001 0.000 2.891 130 T HN 0.400 nan 8.240 nan 0.000 0.450 131 K N 0.324 120.764 120.400 0.066 0.000 2.288 131 K HA 0.003 4.323 4.320 -0.000 0.000 0.201 131 K C 1.064 177.791 176.600 0.212 0.000 1.048 131 K CA 1.172 57.532 56.287 0.122 0.000 0.956 131 K CB -0.362 32.223 32.500 0.142 0.000 0.746 131 K HN 0.483 nan 8.250 nan 0.000 0.461 132 H N 0.398 119.456 119.070 -0.020 0.000 2.487 132 H HA 0.293 4.849 4.556 -0.000 0.000 0.290 132 H C 0.641 175.957 175.328 -0.020 0.000 1.081 132 H CA 0.289 56.329 56.048 -0.015 0.000 1.116 132 H CB 0.568 30.328 29.762 -0.003 0.000 1.560 132 H HN 0.536 nan 8.280 nan 0.000 0.548 133 G N 0.849 109.681 108.800 0.053 0.000 2.584 133 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.229 133 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.229 133 G C -0.498 174.412 174.900 0.017 0.000 1.320 133 G CA -0.323 44.773 45.100 -0.006 0.000 0.891 133 G HN 0.478 nan 8.290 nan 0.000 0.573 134 N N 0.257 118.971 118.700 0.024 0.000 2.540 134 N HA 0.265 5.005 4.740 -0.000 0.000 0.275 134 N C 0.904 176.482 175.510 0.113 0.000 1.053 134 N CA -0.410 52.678 53.050 0.064 0.000 0.876 134 N CB 1.559 40.086 38.487 0.066 0.000 1.284 134 N HN 0.678 nan 8.380 nan 0.000 0.518 135 K N 2.008 122.452 120.400 0.073 0.000 2.209 135 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 135 K C 1.501 178.131 176.600 0.051 0.000 1.048 135 K CA 1.349 57.669 56.287 0.055 0.000 0.940 135 K CB -0.013 32.491 32.500 0.006 0.000 0.729 135 K HN 0.672 nan 8.250 nan 0.000 0.451 136 G N 0.128 108.963 108.800 0.059 0.000 2.418 136 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.217 136 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.217 136 G C 1.245 176.184 174.900 0.066 0.000 1.158 136 G CA 0.514 45.638 45.100 0.040 0.000 0.771 136 G HN 0.446 nan 8.290 nan 0.000 0.545 137 W N 1.166 122.442 121.300 -0.040 0.000 2.335 137 W HA -0.076 4.584 4.660 -0.000 0.000 0.311 137 W C 2.641 179.130 176.519 -0.049 0.000 1.213 137 W CA 1.739 59.061 57.345 -0.038 0.000 1.274 137 W CB 0.063 29.516 29.460 -0.012 0.000 1.148 137 W HN 0.367 nan 8.180 nan 0.000 0.498 138 E N -0.220 120.137 120.200 0.262 0.000 2.077 138 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 138 E C 2.133 178.742 176.600 0.016 0.000 0.989 138 E CA 1.635 58.132 56.400 0.162 0.000 0.800 138 E CB -0.396 29.390 29.700 0.145 0.000 0.746 138 E HN 0.211 nan 8.360 nan 0.000 0.452 139 A N 0.931 123.745 122.820 -0.010 0.000 1.968 139 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 139 A C 2.332 179.839 177.584 -0.129 0.000 1.169 139 A CA 1.366 53.376 52.037 -0.045 0.000 0.638 139 A CB -0.531 18.447 19.000 -0.036 0.000 0.812 139 A HN 0.416 nan 8.150 nan 0.000 0.446 140 A N -0.284 122.409 122.820 -0.211 0.000 1.873 140 A HA -0.030 4.290 4.320 -0.000 0.000 0.215 140 A C 2.090 179.407 177.584 -0.445 0.000 1.186 140 A CA 1.642 53.453 52.037 -0.377 0.000 0.616 140 A CB -0.663 18.058 19.000 -0.465 0.000 0.823 140 A HN 0.586 nan 8.150 nan 0.000 0.442 141 L N -0.025 120.918 121.223 -0.467 0.000 2.079 141 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 141 L C 2.673 179.389 176.870 -0.258 0.000 1.081 141 L CA 2.436 56.990 54.840 -0.476 0.000 0.752 141 L CB -0.551 41.252 42.059 -0.427 0.000 0.896 141 L HN 0.394 nan 8.230 nan 0.000 0.433 142 S N -1.101 114.506 115.700 -0.156 0.000 2.383 142 S HA -0.134 4.336 4.470 -0.000 0.000 0.227 142 S C 2.137 176.694 174.600 -0.070 0.000 1.026 142 S CA 1.066 59.219 58.200 -0.078 0.000 0.981 142 S CB -0.348 62.833 63.200 -0.032 0.000 0.818 142 S HN 0.595 nan 8.310 nan 0.000 0.472 143 A N 1.115 123.881 122.820 -0.089 0.000 1.969 143 A HA 0.079 4.399 4.320 -0.000 0.000 0.218 143 A C 2.078 179.739 177.584 0.128 0.000 1.169 143 A CA 1.272 53.313 52.037 0.007 0.000 0.635 143 A CB -0.668 18.342 19.000 0.018 0.000 0.810 143 A HN 0.621 nan 8.150 nan 0.000 0.445 144 I N -0.666 119.903 120.570 -0.002 0.000 2.179 144 I HA -0.255 3.915 4.170 -0.000 0.000 0.242 144 I C 2.555 178.701 176.117 0.050 0.000 1.088 144 I CA 1.811 63.163 61.300 0.087 0.000 1.357 144 I CB -0.260 37.646 38.000 -0.156 0.000 1.051 144 I HN 0.522 nan 8.210 nan 0.000 0.409 145 E N 0.743 120.932 120.200 -0.019 0.000 2.051 145 E HA -0.246 4.104 4.350 -0.000 0.000 0.192 145 E C 2.360 178.987 176.600 0.045 0.000 0.991 145 E CA 1.341 57.748 56.400 0.010 0.000 0.799 145 E CB 0.094 29.792 29.700 -0.004 0.000 0.748 145 E HN 0.261 nan 8.360 nan 0.000 0.449 146 M N 0.338 119.948 119.600 0.017 0.000 2.132 146 M HA -0.078 4.402 4.480 -0.000 0.000 0.263 146 M C 2.433 178.730 176.300 -0.006 0.000 1.065 146 M CA 1.406 56.698 55.300 -0.013 0.000 1.122 146 M CB -1.079 31.439 32.600 -0.137 0.000 1.365 146 M HN 0.241 nan 8.290 nan 0.000 0.411 147 A N 0.706 123.526 122.820 -0.001 0.000 1.902 147 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 147 A C 2.011 179.641 177.584 0.077 0.000 1.181 147 A CA 2.143 54.182 52.037 0.002 0.000 0.623 147 A CB -1.180 17.791 19.000 -0.049 0.000 0.818 147 A HN 0.610 nan 8.150 nan 0.000 0.443 148 N N -0.563 118.186 118.700 0.083 0.000 2.120 148 N HA -0.151 4.589 4.740 -0.000 0.000 0.188 148 N C 1.676 177.266 175.510 0.133 0.000 1.024 148 N CA 1.282 54.387 53.050 0.091 0.000 0.852 148 N CB -0.242 38.291 38.487 0.076 0.000 1.003 148 N HN 0.420 nan 8.380 nan 0.000 0.424 149 L N 0.175 121.502 121.223 0.173 0.000 2.042 149 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 149 L C 1.407 178.425 176.870 0.247 0.000 1.076 149 L CA 1.668 56.639 54.840 0.219 0.000 0.749 149 L CB -0.683 41.532 42.059 0.260 0.000 0.893 149 L HN 0.082 nan 8.230 nan 0.000 0.432 150 F N 0.343 120.298 119.950 0.009 0.000 2.546 150 F HA -0.080 4.447 4.527 -0.000 0.000 0.298 150 F C 2.228 178.028 175.800 -0.001 0.000 1.120 150 F CA 0.815 58.808 58.000 -0.011 0.000 1.456 150 F CB -0.610 38.375 39.000 -0.024 0.000 1.088 150 F HN 0.161 nan 8.300 nan 0.000 0.572 151 K N -0.478 120.008 120.400 0.142 0.000 2.211 151 K HA -0.093 4.227 4.320 -0.000 0.000 0.203 151 K C 1.889 178.524 176.600 0.059 0.000 1.050 151 K CA 1.653 57.987 56.287 0.079 0.000 0.945 151 K CB -0.222 32.317 32.500 0.065 0.000 0.732 151 K HN 0.295 nan 8.250 nan 0.000 0.451 152 S N -0.052 115.698 115.700 0.084 0.000 2.506 152 S HA 0.036 4.506 4.470 -0.000 0.000 0.219 152 S C 1.663 176.312 174.600 0.082 0.000 1.031 152 S CA -0.287 57.990 58.200 0.130 0.000 0.911 152 S CB 0.034 63.369 63.200 0.225 0.000 0.812 152 S HN 0.073 nan 8.310 nan 0.000 0.497 153 L N 1.628 122.777 121.223 -0.123 0.000 2.202 153 L HA 0.456 4.796 4.340 -0.000 0.000 0.205 153 L C 0.968 177.546 176.870 -0.487 0.000 1.083 153 L CA 0.949 55.509 54.840 -0.467 0.000 0.790 153 L CB -0.489 41.189 42.059 -0.635 0.000 0.942 153 L HN 0.160 nan 8.230 nan 0.000 0.452 154 R N 0.000 120.216 120.500 -0.473 0.000 2.786 154 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 154 R CA 0.000 55.864 56.100 -0.394 0.000 0.921 154 R CB 0.000 30.163 30.300 -0.228 0.000 0.687 154 R HN 0.000 nan 8.270 nan 0.000 0.535