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 3fku_1_D DATA FIRST_RESID 1 DATA SEQUENCE GLFGAIAGFI EGGWQGMVDG WYGYHHSNEQ GSGYAADKES TQKAIDGVTN DATA SEQUENCE KVNSIIDKMN TQFEAVGREF NNLERRIENL NKKMEDGFLD VWTYNAELLV DATA SEQUENCE LMENERTLDF HDSNVKNLYD KVRLQLRDNA KELGNGCFEF YHKcDNEcME DATA SEQUENCE SVRNGTYDYP QYSEEARLKR EEISGVRSLV 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 1 G C 0.000 174.904 174.900 0.007 0.000 0.946 1 G CA 0.000 45.103 45.100 0.006 0.000 0.502 2 L N -0.403 120.831 121.223 0.019 0.000 1.970 2 L HA 0.063 4.402 4.340 -0.001 0.000 0.212 2 L C 2.759 179.556 176.870 -0.123 0.000 1.071 2 L CA 1.799 56.604 54.840 -0.057 0.000 0.751 2 L CB -0.411 41.618 42.059 -0.050 0.000 0.889 2 L HN 0.349 nan 8.230 nan 0.000 0.432 3 F N -0.823 119.120 119.950 -0.013 0.000 2.710 3 F HA 0.066 4.593 4.527 -0.000 0.000 0.298 3 F C 1.770 177.581 175.800 0.017 0.000 1.137 3 F CA 0.955 58.951 58.000 -0.006 0.000 1.444 3 F CB 0.386 39.373 39.000 -0.022 0.000 1.111 3 F HN 0.277 nan 8.300 nan 0.000 0.580 4 G N -0.671 108.217 108.800 0.147 0.000 2.238 4 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.217 4 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.217 4 G C 1.046 176.055 174.900 0.182 0.000 0.996 4 G CA 0.228 45.421 45.100 0.154 0.000 0.632 4 G HN 0.547 nan 8.290 nan 0.000 0.503 5 A N 0.575 123.431 122.820 0.060 0.000 2.250 5 A HA 0.712 5.032 4.320 -0.001 0.000 0.222 5 A C 1.185 178.547 177.584 -0.370 0.000 1.768 5 A CA 0.652 52.517 52.037 -0.287 0.000 0.660 5 A CB -0.446 18.428 19.000 -0.210 0.000 1.318 5 A HN 0.832 nan 8.150 nan 0.000 0.527 6 I N 0.480 120.898 120.570 -0.253 0.000 2.919 6 I HA 0.086 4.256 4.170 -0.001 0.000 0.299 6 I C 1.217 177.230 176.117 -0.173 0.000 1.221 6 I CA 0.964 62.130 61.300 -0.223 0.000 1.424 6 I CB -0.083 37.824 38.000 -0.155 0.000 1.358 6 I HN 0.751 nan 8.210 nan 0.000 0.551 7 A N 4.182 126.893 122.820 -0.183 0.000 2.872 7 A HA -0.140 4.180 4.320 -0.001 0.000 0.273 7 A C 0.838 178.353 177.584 -0.114 0.000 1.442 7 A CA 0.997 52.957 52.037 -0.128 0.000 0.801 7 A CB -2.062 16.886 19.000 -0.087 0.000 1.031 7 A HN 1.074 nan 8.150 nan 0.000 0.582 8 G N -1.121 107.574 108.800 -0.174 0.000 3.364 8 G HA2 0.545 4.504 3.960 -0.001 0.000 0.191 8 G HA3 0.545 4.504 3.960 -0.001 0.000 0.191 8 G C 0.692 175.527 174.900 -0.108 0.000 1.352 8 G CA 0.258 45.292 45.100 -0.110 0.000 0.758 8 G HN 1.069 nan 8.290 nan 0.000 0.730 9 F N 0.501 120.383 119.950 -0.114 0.000 2.259 9 F HA 0.411 4.938 4.527 -0.001 0.000 0.298 9 F C 1.210 176.936 175.800 -0.123 0.000 1.088 9 F CA 0.033 57.958 58.000 -0.125 0.000 1.358 9 F CB -0.330 38.568 39.000 -0.171 0.000 1.040 9 F HN -0.100 nan 8.300 nan 0.000 0.505 10 I N 3.095 123.106 120.570 -0.931 0.000 2.278 10 I HA 0.013 4.183 4.170 -0.001 0.000 0.300 10 I C 0.397 176.310 176.117 -0.341 0.000 1.174 10 I CA 0.059 61.014 61.300 -0.575 0.000 1.347 10 I CB -0.306 37.261 38.000 -0.721 0.000 1.473 10 I HN 0.234 nan 8.210 nan 0.000 0.595 11 E N 6.561 126.660 120.200 -0.168 0.000 2.238 11 E HA 0.255 4.604 4.350 -0.001 0.000 0.264 11 E C 0.442 176.991 176.600 -0.085 0.000 1.136 11 E CA 0.169 56.506 56.400 -0.105 0.000 0.929 11 E CB 0.450 30.125 29.700 -0.041 0.000 1.010 11 E HN 0.827 nan 8.360 nan 0.000 0.440 12 G N 2.764 111.493 108.800 -0.118 0.000 2.728 12 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.686 12 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.686 12 G C 0.157 174.960 174.900 -0.162 0.000 1.337 12 G CA -0.596 44.448 45.100 -0.094 0.000 0.861 12 G HN 0.756 nan 8.290 nan 0.000 0.597 13 G N 0.164 108.858 108.800 -0.178 0.000 2.547 13 G HA2 0.630 4.590 3.960 -0.001 0.000 0.291 13 G HA3 0.630 4.590 3.960 -0.001 0.000 0.291 13 G C -0.172 174.675 174.900 -0.088 0.000 1.211 13 G CA -0.639 44.280 45.100 -0.301 0.000 0.950 13 G HN 0.753 nan 8.290 nan 0.000 0.504 14 W N -0.381 120.863 121.300 -0.092 0.000 2.551 14 W HA 0.407 5.067 4.660 -0.001 0.000 0.330 14 W C 0.846 177.254 176.519 -0.184 0.000 1.063 14 W CA -0.911 56.355 57.345 -0.132 0.000 1.222 14 W CB 1.193 30.547 29.460 -0.176 0.000 1.349 14 W HN 0.490 nan 8.180 nan 0.000 0.536 15 Q N 1.403 121.237 119.800 0.057 0.000 2.331 15 Q HA 0.002 4.342 4.340 -0.001 0.000 0.203 15 Q C 1.973 177.904 176.000 -0.114 0.000 0.944 15 Q CA 1.030 56.818 55.803 -0.025 0.000 0.892 15 Q CB -0.054 28.679 28.738 -0.008 0.000 0.983 15 Q HN 0.822 nan 8.270 nan 0.000 0.482 16 G N 0.828 109.462 108.800 -0.275 0.000 2.484 16 G HA2 -0.115 3.845 3.960 -0.001 0.000 0.218 16 G HA3 -0.115 3.845 3.960 -0.001 0.000 0.218 16 G C 0.868 175.425 174.900 -0.571 0.000 1.130 16 G CA -0.184 44.620 45.100 -0.494 0.000 0.784 16 G HN 0.209 nan 8.290 nan 0.000 0.543 17 M N 2.588 121.891 119.600 -0.495 0.000 2.497 17 M HA 0.283 4.762 4.480 -0.001 0.000 0.336 17 M C 1.400 177.655 176.300 -0.075 0.000 1.378 17 M CA -0.430 54.767 55.300 -0.171 0.000 1.375 17 M CB 0.990 33.627 32.600 0.062 0.000 1.337 17 M HN 0.027 nan 8.290 nan 0.000 0.461 18 V N 1.385 121.265 119.914 -0.056 0.000 2.825 18 V HA -0.001 4.119 4.120 -0.001 0.000 0.246 18 V C 1.052 177.123 176.094 -0.037 0.000 1.068 18 V CA 1.542 63.818 62.300 -0.041 0.000 1.088 18 V CB -0.312 31.492 31.823 -0.031 0.000 0.733 18 V HN 0.817 nan 8.190 nan 0.000 0.468 19 D N 1.172 121.561 120.400 -0.020 0.000 2.363 19 D HA 0.411 5.051 4.640 -0.001 0.000 0.220 19 D C 0.988 177.243 176.300 -0.075 0.000 0.994 19 D CA 1.159 55.140 54.000 -0.032 0.000 0.890 19 D CB 0.144 40.946 40.800 0.004 0.000 0.906 19 D HN 0.767 nan 8.370 nan 0.000 0.530 20 G N -1.804 106.946 108.800 -0.084 0.000 2.495 20 G HA2 0.212 4.172 3.960 -0.001 0.000 0.294 20 G HA3 0.212 4.172 3.960 -0.001 0.000 0.294 20 G C -1.026 173.805 174.900 -0.115 0.000 1.397 20 G CA -0.850 44.158 45.100 -0.152 0.000 0.790 20 G HN -0.066 nan 8.290 nan 0.000 0.486 21 W N -0.291 120.766 121.300 -0.405 0.000 2.526 21 W HA 0.301 4.961 4.660 -0.000 0.000 0.294 21 W C 0.497 176.576 176.519 -0.733 0.000 1.181 21 W CA 0.608 57.542 57.345 -0.684 0.000 1.373 21 W CB -0.383 28.442 29.460 -1.059 0.000 1.112 21 W HN 0.425 nan 8.180 nan 0.000 0.545 22 Y N -0.827 119.510 120.300 0.061 0.000 2.587 22 Y HA 0.749 5.298 4.550 -0.001 0.000 0.337 22 Y C 0.849 176.686 175.900 -0.104 0.000 1.065 22 Y CA -0.531 57.506 58.100 -0.104 0.000 1.126 22 Y CB 1.160 39.538 38.460 -0.136 0.000 1.279 22 Y HN -0.085 nan 8.280 nan 0.000 0.489 23 G N -0.406 108.355 108.800 -0.064 0.000 2.364 23 G HA2 0.397 4.357 3.960 -0.001 0.000 0.286 23 G HA3 0.397 4.357 3.960 -0.001 0.000 0.286 23 G C -2.425 172.348 174.900 -0.212 0.000 1.241 23 G CA -0.970 44.049 45.100 -0.135 0.000 0.887 23 G HN 0.448 nan 8.290 nan 0.000 0.484 24 Y N -0.676 119.895 120.300 0.453 0.000 2.562 24 Y HA 0.754 5.304 4.550 -0.001 0.000 0.343 24 Y C -0.034 176.229 175.900 0.605 0.000 1.025 24 Y CA -0.611 57.793 58.100 0.508 0.000 1.082 24 Y CB 2.579 41.250 38.460 0.351 0.000 1.264 24 Y HN 0.840 nan 8.280 nan 0.000 0.478 25 H N 0.964 120.345 119.070 0.518 0.000 2.771 25 H HA 0.509 5.065 4.556 -0.001 0.000 0.361 25 H C -1.364 174.002 175.328 0.064 0.000 1.108 25 H CA -0.762 55.288 56.048 0.004 0.000 1.201 25 H CB 1.033 30.456 29.762 -0.566 0.000 1.681 25 H HN 0.811 nan 8.280 nan 0.000 0.534 26 H N 1.184 119.937 119.070 -0.528 0.000 2.869 26 H HA 0.756 5.312 4.556 -0.001 0.000 0.342 26 H C -1.187 173.870 175.328 -0.451 0.000 1.250 26 H CA -1.092 54.791 56.048 -0.277 0.000 1.217 26 H CB 1.782 31.482 29.762 -0.104 0.000 1.917 26 H HN 0.472 nan 8.280 nan 0.000 0.586 27 S N 1.356 117.093 115.700 0.062 0.000 2.616 27 S HA 0.431 4.900 4.470 -0.001 0.000 0.276 27 S C -1.869 172.770 174.600 0.066 0.000 1.159 27 S CA -0.706 57.500 58.200 0.009 0.000 1.000 27 S CB -0.071 63.124 63.200 -0.007 0.000 1.117 27 S HN 1.156 nan 8.310 nan 0.000 0.464 28 N N 2.703 121.431 118.700 0.046 0.000 3.243 28 N HA 0.359 5.099 4.740 -0.001 0.000 0.280 28 N C 0.420 175.920 175.510 -0.018 0.000 1.545 28 N CA -0.686 52.357 53.050 -0.011 0.000 0.854 28 N CB -0.021 38.421 38.487 -0.075 0.000 1.612 28 N HN 0.359 nan 8.380 nan 0.000 0.577 29 E N 0.028 120.207 120.200 -0.035 0.000 2.187 29 E HA -0.231 4.119 4.350 -0.001 0.000 0.199 29 E C 0.990 177.577 176.600 -0.021 0.000 1.004 29 E CA 1.898 58.283 56.400 -0.026 0.000 0.813 29 E CB 0.007 29.688 29.700 -0.033 0.000 0.736 29 E HN 0.620 nan 8.360 nan 0.000 0.468 30 Q N -0.756 119.030 119.800 -0.025 0.000 2.259 30 Q HA 0.193 4.533 4.340 -0.001 0.000 0.201 30 Q C 1.126 177.126 176.000 0.000 0.000 0.938 30 Q CA 0.771 56.564 55.803 -0.017 0.000 0.872 30 Q CB 0.838 29.559 28.738 -0.029 0.000 0.971 30 Q HN 0.095 nan 8.270 nan 0.000 0.494 31 G N 0.377 109.188 108.800 0.018 0.000 2.606 31 G HA2 0.413 4.372 3.960 -0.001 0.000 0.300 31 G HA3 0.413 4.372 3.960 -0.001 0.000 0.300 31 G C -1.563 173.342 174.900 0.009 0.000 1.360 31 G CA -0.167 44.949 45.100 0.027 0.000 0.783 31 G HN 0.068 nan 8.290 nan 0.000 0.484 32 S N -1.711 113.935 115.700 -0.091 0.000 2.634 32 S HA 0.971 5.440 4.470 -0.001 0.000 0.296 32 S C -0.125 174.170 174.600 -0.508 0.000 1.104 32 S CA 0.269 58.283 58.200 -0.310 0.000 0.920 32 S CB 2.065 65.129 63.200 -0.226 0.000 1.111 32 S HN 2.570 nan 8.310 nan 0.000 0.493 33 G N 0.310 108.498 108.800 -1.019 0.000 2.376 33 G HA2 0.400 4.359 3.960 -0.001 0.000 0.302 33 G HA3 0.400 4.359 3.960 -0.001 0.000 0.302 33 G C -2.039 172.412 174.900 -0.749 0.000 1.586 33 G CA -0.896 43.760 45.100 -0.740 0.000 0.907 33 G HN 0.650 nan 8.290 nan 0.000 0.655 34 Y N -0.066 120.169 120.300 -0.109 0.000 2.354 34 Y HA 0.653 5.203 4.550 -0.001 0.000 0.322 34 Y C 0.775 176.759 175.900 0.140 0.000 1.253 34 Y CA 0.355 58.502 58.100 0.079 0.000 1.272 34 Y CB 2.315 40.852 38.460 0.129 0.000 1.255 34 Y HN 1.037 nan 8.280 nan 0.000 0.500 35 A N 1.368 124.455 122.820 0.444 0.000 2.541 35 A HA 0.638 4.958 4.320 -0.001 0.000 0.285 35 A C -0.953 176.854 177.584 0.373 0.000 1.058 35 A CA -0.496 51.754 52.037 0.354 0.000 0.886 35 A CB -0.192 19.008 19.000 0.333 0.000 1.411 35 A HN 0.895 nan 8.150 nan 0.000 0.403 36 A N 1.951 124.925 122.820 0.256 0.000 2.498 36 A HA 0.457 4.777 4.320 -0.001 0.000 0.239 36 A C 0.251 177.967 177.584 0.222 0.000 1.068 36 A CA 0.235 52.386 52.037 0.190 0.000 0.766 36 A CB 0.134 19.191 19.000 0.094 0.000 1.003 36 A HN 0.770 nan 8.150 nan 0.000 0.497 37 D N 2.003 122.519 120.400 0.193 0.000 2.365 37 D HA 0.143 4.783 4.640 -0.001 0.000 0.237 37 D C 0.791 177.189 176.300 0.164 0.000 1.190 37 D CA -0.048 54.098 54.000 0.242 0.000 0.867 37 D CB 0.562 41.502 40.800 0.232 0.000 1.050 37 D HN 0.557 nan 8.370 nan 0.000 0.491 38 K N 2.871 123.353 120.400 0.138 0.000 2.005 38 K HA -0.141 4.178 4.320 -0.001 0.000 0.206 38 K C 1.574 178.232 176.600 0.098 0.000 1.044 38 K CA 0.514 56.850 56.287 0.082 0.000 0.942 38 K CB 0.031 32.566 32.500 0.058 0.000 0.727 38 K HN 0.314 nan 8.250 nan 0.000 0.439 39 E N 1.249 121.517 120.200 0.114 0.000 2.240 39 E HA -0.295 4.055 4.350 -0.001 0.000 0.236 39 E C 1.854 178.539 176.600 0.142 0.000 1.085 39 E CA 2.932 59.403 56.400 0.118 0.000 0.979 39 E CB -0.171 29.606 29.700 0.128 0.000 0.845 39 E HN 0.363 nan 8.360 nan 0.000 0.483 40 S N -2.297 113.513 115.700 0.184 0.000 2.501 40 S HA 0.034 4.504 4.470 -0.001 0.000 0.220 40 S C 1.986 176.800 174.600 0.357 0.000 0.997 40 S CA 0.800 59.139 58.200 0.232 0.000 0.919 40 S CB 0.013 63.333 63.200 0.199 0.000 0.778 40 S HN 0.212 nan 8.310 nan 0.000 0.523 41 T N 2.383 117.102 114.554 0.276 0.000 2.737 41 T HA -0.089 4.260 4.350 -0.001 0.000 0.265 41 T C 1.896 176.682 174.700 0.142 0.000 1.038 41 T CA 1.752 63.952 62.100 0.167 0.000 1.144 41 T CB -0.438 68.383 68.868 -0.079 0.000 0.866 41 T HN 0.482 nan 8.240 nan 0.000 0.434 42 Q N 1.472 121.324 119.800 0.085 0.000 2.124 42 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 42 Q C 2.110 178.184 176.000 0.123 0.000 0.977 42 Q CA 1.698 57.537 55.803 0.060 0.000 0.850 42 Q CB -0.223 28.540 28.738 0.043 0.000 0.901 42 Q HN 0.431 nan 8.270 nan 0.000 0.429 43 K N -0.985 119.518 120.400 0.172 0.000 2.097 43 K HA -0.086 4.234 4.320 -0.001 0.000 0.206 43 K C 1.841 178.632 176.600 0.319 0.000 1.049 43 K CA 1.104 57.514 56.287 0.205 0.000 0.933 43 K CB -0.249 32.365 32.500 0.189 0.000 0.717 43 K HN 0.292 nan 8.250 nan 0.000 0.442 44 A N 1.091 124.179 122.820 0.447 0.000 1.930 44 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 44 A C 2.020 179.978 177.584 0.622 0.000 1.175 44 A CA 1.108 53.577 52.037 0.720 0.000 0.627 44 A CB -0.433 19.089 19.000 0.871 0.000 0.815 44 A HN 0.291 nan 8.150 nan 0.000 0.443 45 I N -0.211 120.605 120.570 0.410 0.000 2.179 45 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 45 I C 2.019 178.232 176.117 0.159 0.000 1.088 45 I CA 1.663 63.101 61.300 0.228 0.000 1.357 45 I CB -0.568 37.417 38.000 -0.024 0.000 1.051 45 I HN 0.258 nan 8.210 nan 0.000 0.409 46 D N 0.994 121.472 120.400 0.129 0.000 2.157 46 D HA -0.215 4.425 4.640 -0.001 0.000 0.191 46 D C 2.125 178.464 176.300 0.065 0.000 1.004 46 D CA 1.846 55.897 54.000 0.085 0.000 0.854 46 D CB -0.491 40.360 40.800 0.086 0.000 0.936 46 D HN 0.426 nan 8.370 nan 0.000 0.446 47 G N -0.390 108.457 108.800 0.078 0.000 2.421 47 G HA2 -0.126 3.833 3.960 -0.001 0.000 0.217 47 G HA3 -0.126 3.833 3.960 -0.001 0.000 0.217 47 G C 1.709 176.549 174.900 -0.101 0.000 1.143 47 G CA 0.676 45.736 45.100 -0.067 0.000 0.784 47 G HN 0.256 nan 8.290 nan 0.000 0.541 48 V N 0.689 120.620 119.914 0.029 0.000 2.407 48 V HA -0.109 4.011 4.120 -0.001 0.000 0.245 48 V C 3.031 179.155 176.094 0.051 0.000 1.041 48 V CA 2.117 64.450 62.300 0.054 0.000 1.040 48 V CB -0.860 31.104 31.823 0.234 0.000 0.671 48 V HN 0.306 nan 8.190 nan 0.000 0.455 49 T N 0.682 115.275 114.554 0.064 0.000 2.746 49 T HA -0.158 4.192 4.350 -0.001 0.000 0.267 49 T C 1.883 176.593 174.700 0.016 0.000 1.039 49 T CA 1.652 63.776 62.100 0.040 0.000 1.142 49 T CB -0.358 68.531 68.868 0.035 0.000 0.866 49 T HN 0.428 nan 8.240 nan 0.000 0.444 50 N N 1.023 119.725 118.700 0.004 0.000 2.142 50 N HA -0.052 4.687 4.740 -0.001 0.000 0.186 50 N C 1.787 177.284 175.510 -0.022 0.000 1.023 50 N CA 0.914 53.957 53.050 -0.011 0.000 0.852 50 N CB -0.271 38.203 38.487 -0.021 0.000 0.998 50 N HN 0.445 nan 8.380 nan 0.000 0.424 51 K N 1.011 121.388 120.400 -0.038 0.000 2.032 51 K HA -0.073 4.246 4.320 -0.001 0.000 0.209 51 K C 1.792 178.383 176.600 -0.015 0.000 1.048 51 K CA 0.999 57.261 56.287 -0.041 0.000 0.927 51 K CB -0.020 32.440 32.500 -0.067 0.000 0.712 51 K HN -0.108 nan 8.250 nan 0.000 0.441 52 V N 1.568 121.482 119.914 -0.000 0.000 2.307 52 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 52 V C 1.648 177.746 176.094 0.005 0.000 1.045 52 V CA 2.192 64.497 62.300 0.009 0.000 1.024 52 V CB -0.640 31.195 31.823 0.021 0.000 0.651 52 V HN 0.445 nan 8.190 nan 0.000 0.449 53 N N -0.709 117.993 118.700 0.004 0.000 2.396 53 N HA -0.112 4.628 4.740 -0.001 0.000 0.180 53 N C 2.012 177.522 175.510 0.001 0.000 1.028 53 N CA 0.912 53.963 53.050 0.002 0.000 0.893 53 N CB -0.060 38.428 38.487 0.002 0.000 0.967 53 N HN 0.269 nan 8.380 nan 0.000 0.440 54 S N 0.692 116.392 115.700 -0.001 0.000 2.353 54 S HA -0.093 4.377 4.470 -0.001 0.000 0.222 54 S C 1.801 176.406 174.600 0.009 0.000 1.035 54 S CA 0.949 59.149 58.200 0.000 0.000 1.025 54 S CB -0.142 63.053 63.200 -0.008 0.000 0.902 54 S HN 0.233 nan 8.310 nan 0.000 0.440 55 I N 1.536 122.112 120.570 0.010 0.000 2.076 55 I HA -0.223 3.947 4.170 -0.001 0.000 0.237 55 I C 2.147 178.272 176.117 0.014 0.000 1.059 55 I CA 1.315 62.626 61.300 0.019 0.000 1.317 55 I CB -0.591 37.420 38.000 0.017 0.000 1.037 55 I HN 0.305 nan 8.210 nan 0.000 0.398 56 I N 0.984 121.557 120.570 0.005 0.000 2.147 56 I HA -0.389 3.781 4.170 -0.001 0.000 0.245 56 I C 2.108 178.221 176.117 -0.007 0.000 1.059 56 I CA 1.883 63.181 61.300 -0.004 0.000 1.320 56 I CB -0.889 37.108 38.000 -0.005 0.000 1.021 56 I HN 0.333 nan 8.210 nan 0.000 0.415 57 D N 0.682 121.082 120.400 -0.001 0.000 2.144 57 D HA -0.156 4.484 4.640 -0.001 0.000 0.199 57 D C 2.085 178.389 176.300 0.007 0.000 0.984 57 D CA 1.096 55.096 54.000 0.000 0.000 0.834 57 D CB -0.218 40.585 40.800 0.005 0.000 0.955 57 D HN 0.077 nan 8.370 nan 0.000 0.465 58 K N -0.470 119.943 120.400 0.021 0.000 2.439 58 K HA 0.148 4.468 4.320 -0.001 0.000 0.197 58 K C 0.526 177.154 176.600 0.046 0.000 1.041 58 K CA 0.442 56.757 56.287 0.047 0.000 0.970 58 K CB 0.146 32.687 32.500 0.069 0.000 0.773 58 K HN 0.182 nan 8.250 nan 0.000 0.479 59 M N -0.176 119.422 119.600 -0.003 0.000 2.944 59 M HA 0.214 4.694 4.480 -0.001 0.000 0.235 59 M C -0.450 175.783 176.300 -0.113 0.000 1.188 59 M CA 0.007 55.258 55.300 -0.082 0.000 0.688 59 M CB 0.612 33.164 32.600 -0.080 0.000 1.406 59 M HN -0.046 nan 8.290 nan 0.000 0.479 60 N N -0.726 117.922 118.700 -0.087 0.000 2.273 60 N HA 0.038 4.778 4.740 -0.001 0.000 0.192 60 N C 1.024 176.474 175.510 -0.101 0.000 1.132 60 N CA 0.405 53.402 53.050 -0.089 0.000 0.887 60 N CB 0.854 39.310 38.487 -0.052 0.000 1.048 60 N HN 0.310 nan 8.380 nan 0.000 0.490 61 T N -1.058 113.441 114.554 -0.091 0.000 3.060 61 T HA 0.047 4.397 4.350 -0.001 0.000 0.249 61 T C 0.718 175.331 174.700 -0.146 0.000 1.079 61 T CA -0.197 61.861 62.100 -0.070 0.000 1.013 61 T CB 0.323 69.197 68.868 0.010 0.000 0.975 61 T HN 0.096 nan 8.240 nan 0.000 0.518 62 Q N 1.310 120.893 119.800 -0.361 0.000 2.342 62 Q HA -0.047 4.293 4.340 -0.001 0.000 0.330 62 Q C -0.570 175.099 176.000 -0.551 0.000 1.117 62 Q CA 0.061 55.345 55.803 -0.866 0.000 1.010 62 Q CB 0.117 28.229 28.738 -1.044 0.000 1.204 62 Q HN 0.435 nan 8.270 nan 0.000 0.400 63 F N 4.420 123.953 119.950 -0.694 0.000 2.538 63 F HA -0.002 4.525 4.527 -0.001 0.000 0.382 63 F C -0.281 175.377 175.800 -0.237 0.000 1.069 63 F CA 0.282 58.102 58.000 -0.299 0.000 1.138 63 F CB 0.259 39.178 39.000 -0.136 0.000 1.068 63 F HN 0.394 nan 8.300 nan 0.000 0.556 64 E N 5.303 124.993 120.200 -0.849 0.000 2.227 64 E HA 0.542 4.892 4.350 -0.001 0.000 0.282 64 E C -0.733 175.210 176.600 -1.096 0.000 1.015 64 E CA -0.773 55.175 56.400 -0.753 0.000 0.823 64 E CB 1.285 30.745 29.700 -0.401 0.000 1.081 64 E HN 0.670 nan 8.360 nan 0.000 0.396 65 A N 3.154 125.517 122.820 -0.763 0.000 2.316 65 A HA 0.361 4.680 4.320 -0.001 0.000 0.324 65 A C -0.068 177.396 177.584 -0.199 0.000 1.375 65 A CA -0.755 50.989 52.037 -0.487 0.000 0.882 65 A CB 0.243 19.114 19.000 -0.215 0.000 1.152 65 A HN 0.450 nan 8.150 nan 0.000 0.512 66 V N 1.548 121.378 119.914 -0.140 0.000 2.567 66 V HA 0.849 4.968 4.120 -0.001 0.000 0.289 66 V C 0.607 176.696 176.094 -0.009 0.000 1.049 66 V CA 0.119 62.379 62.300 -0.066 0.000 0.969 66 V CB 0.959 32.745 31.823 -0.062 0.000 0.995 66 V HN 0.950 nan 8.190 nan 0.000 0.471 67 G N 3.900 112.702 108.800 0.003 0.000 2.537 67 G HA2 0.605 4.564 3.960 -0.001 0.000 0.273 67 G HA3 0.605 4.564 3.960 -0.001 0.000 0.273 67 G C -0.490 174.423 174.900 0.023 0.000 1.189 67 G CA -0.826 44.295 45.100 0.035 0.000 0.881 67 G HN 0.949 nan 8.290 nan 0.000 0.535 68 R N -0.526 120.001 120.500 0.046 0.000 2.750 68 R HA 0.418 4.757 4.340 -0.001 0.000 0.281 68 R C -0.955 175.319 176.300 -0.044 0.000 0.972 68 R CA -0.678 55.402 56.100 -0.033 0.000 0.912 68 R CB 2.185 32.462 30.300 -0.038 0.000 1.187 68 R HN 0.547 nan 8.270 nan 0.000 0.464 69 E N 1.436 121.527 120.200 -0.183 0.000 2.242 69 E HA 0.454 4.804 4.350 -0.001 0.000 0.275 69 E C -1.415 175.017 176.600 -0.279 0.000 1.002 69 E CA -0.123 56.208 56.400 -0.116 0.000 0.841 69 E CB 0.804 30.446 29.700 -0.096 0.000 1.109 69 E HN 0.300 nan 8.360 nan 0.000 0.394 70 F N 1.876 121.836 119.950 0.016 0.000 2.613 70 F HA 0.330 4.857 4.527 -0.001 0.000 0.310 70 F C 0.411 176.219 175.800 0.013 0.000 1.085 70 F CA -1.062 56.947 58.000 0.016 0.000 0.945 70 F CB 1.678 40.690 39.000 0.019 0.000 1.298 70 F HN 0.392 nan 8.300 nan 0.000 0.455 71 N N 1.339 120.225 118.700 0.310 0.000 2.364 71 N HA 0.017 4.756 4.740 -0.001 0.000 0.264 71 N C 0.478 176.062 175.510 0.122 0.000 1.263 71 N CA 0.102 53.248 53.050 0.160 0.000 0.959 71 N CB 0.725 39.297 38.487 0.143 0.000 1.204 71 N HN 0.881 nan 8.380 nan 0.000 0.550 72 N N 0.360 119.106 118.700 0.076 0.000 2.250 72 N HA -0.076 4.664 4.740 -0.001 0.000 0.181 72 N C 0.782 176.315 175.510 0.038 0.000 1.017 72 N CA 0.754 53.834 53.050 0.050 0.000 0.866 72 N CB 0.111 38.620 38.487 0.036 0.000 0.985 72 N HN 0.483 nan 8.380 nan 0.000 0.429 73 L N 0.461 121.710 121.223 0.044 0.000 2.818 73 L HA 0.274 4.614 4.340 -0.001 0.000 0.243 73 L C 0.495 177.386 176.870 0.036 0.000 1.185 73 L CA -0.013 54.846 54.840 0.031 0.000 0.988 73 L CB 0.514 42.590 42.059 0.028 0.000 1.292 73 L HN 0.029 nan 8.230 nan 0.000 0.519 74 E N -0.499 119.735 120.200 0.056 0.000 2.499 74 E HA 0.049 4.398 4.350 -0.001 0.000 0.199 74 E C 1.300 177.864 176.600 -0.060 0.000 1.016 74 E CA -0.292 56.137 56.400 0.049 0.000 0.933 74 E CB 0.527 30.349 29.700 0.204 0.000 1.050 74 E HN 0.134 nan 8.360 nan 0.000 0.462 75 R N 2.122 122.596 120.500 -0.044 0.000 2.133 75 R HA -0.178 4.162 4.340 -0.001 0.000 0.247 75 R C 2.141 178.360 176.300 -0.135 0.000 1.151 75 R CA 1.710 57.764 56.100 -0.077 0.000 0.971 75 R CB -0.194 30.085 30.300 -0.036 0.000 0.866 75 R HN 0.182 nan 8.270 nan 0.000 0.447 76 R N 0.747 121.179 120.500 -0.113 0.000 2.310 76 R HA 0.047 4.387 4.340 -0.001 0.000 0.202 76 R C 1.612 177.819 176.300 -0.156 0.000 0.933 76 R CA 1.123 57.156 56.100 -0.112 0.000 1.054 76 R CB -0.269 29.991 30.300 -0.066 0.000 0.985 76 R HN 0.511 nan 8.270 nan 0.000 0.489 77 I N -2.749 117.672 120.570 -0.248 0.000 3.526 77 I HA 0.154 4.324 4.170 -0.001 0.000 0.294 77 I C 1.973 177.686 176.117 -0.675 0.000 1.229 77 I CA 0.160 61.263 61.300 -0.327 0.000 1.408 77 I CB -0.132 37.748 38.000 -0.199 0.000 1.127 77 I HN 0.061 nan 8.210 nan 0.000 0.439 78 E N 2.414 122.017 120.200 -0.995 0.000 2.114 78 E HA -0.346 4.004 4.350 -0.001 0.000 0.199 78 E C 1.876 178.257 176.600 -0.364 0.000 1.008 78 E CA 2.335 58.187 56.400 -0.913 0.000 0.810 78 E CB -0.130 29.285 29.700 -0.474 0.000 0.739 78 E HN 0.591 nan 8.360 nan 0.000 0.456 79 N N 0.188 118.738 118.700 -0.251 0.000 2.142 79 N HA -0.145 4.594 4.740 -0.001 0.000 0.186 79 N C 1.961 177.409 175.510 -0.104 0.000 1.023 79 N CA 1.002 53.974 53.050 -0.131 0.000 0.852 79 N CB -0.226 38.201 38.487 -0.101 0.000 0.998 79 N HN 0.241 nan 8.380 nan 0.000 0.424 80 L N 0.144 121.291 121.223 -0.127 0.000 2.083 80 L HA -0.187 4.153 4.340 -0.001 0.000 0.209 80 L C 1.933 178.785 176.870 -0.030 0.000 1.083 80 L CA 1.448 56.245 54.840 -0.073 0.000 0.752 80 L CB -0.451 41.566 42.059 -0.070 0.000 0.899 80 L HN 0.304 nan 8.230 nan 0.000 0.433 81 N N -0.081 118.594 118.700 -0.042 0.000 2.120 81 N HA -0.273 4.467 4.740 -0.001 0.000 0.188 81 N C 1.821 177.379 175.510 0.080 0.000 1.024 81 N CA 1.439 54.529 53.050 0.066 0.000 0.852 81 N CB 0.005 38.574 38.487 0.137 0.000 1.003 81 N HN 0.073 nan 8.380 nan 0.000 0.424 82 K N 0.918 121.336 120.400 0.031 0.000 2.103 82 K HA 0.061 4.380 4.320 -0.001 0.000 0.204 82 K C 1.634 178.256 176.600 0.038 0.000 1.052 82 K CA 1.094 57.409 56.287 0.046 0.000 0.945 82 K CB 0.011 32.522 32.500 0.018 0.000 0.722 82 K HN 0.002 nan 8.250 nan 0.000 0.443 83 K N 0.205 120.607 120.400 0.004 0.000 2.097 83 K HA -0.150 4.170 4.320 -0.001 0.000 0.206 83 K C 2.079 178.668 176.600 -0.018 0.000 1.049 83 K CA 1.593 57.870 56.287 -0.016 0.000 0.933 83 K CB -0.208 32.269 32.500 -0.039 0.000 0.717 83 K HN 0.363 nan 8.250 nan 0.000 0.442 84 M N 0.796 120.405 119.600 0.015 0.000 2.081 84 M HA -0.157 4.322 4.480 -0.001 0.000 0.261 84 M C 1.675 178.046 176.300 0.119 0.000 1.075 84 M CA 1.711 57.024 55.300 0.022 0.000 1.133 84 M CB -0.059 32.604 32.600 0.105 0.000 1.330 84 M HN 0.015 nan 8.290 nan 0.000 0.414 85 E N 0.396 120.726 120.200 0.217 0.000 2.110 85 E HA -0.209 4.141 4.350 -0.001 0.000 0.193 85 E C 1.663 178.420 176.600 0.262 0.000 0.988 85 E CA 1.411 58.019 56.400 0.347 0.000 0.804 85 E CB -0.104 29.803 29.700 0.346 0.000 0.745 85 E HN 0.565 nan 8.360 nan 0.000 0.458 86 D N 0.033 120.521 120.400 0.147 0.000 2.117 86 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 86 D C 1.965 178.304 176.300 0.066 0.000 0.987 86 D CA 1.224 55.286 54.000 0.103 0.000 0.829 86 D CB -0.616 40.218 40.800 0.057 0.000 0.961 86 D HN 0.251 nan 8.370 nan 0.000 0.460 87 G N 0.106 108.898 108.800 -0.014 0.000 2.553 87 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.218 87 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.218 87 G C 1.589 176.402 174.900 -0.145 0.000 1.195 87 G CA 0.522 45.532 45.100 -0.150 0.000 0.779 87 G HN 0.254 nan 8.290 nan 0.000 0.577 88 F N 0.430 120.368 119.950 -0.020 0.000 2.186 88 F HA 0.113 4.640 4.527 -0.001 0.000 0.299 88 F C 2.610 178.567 175.800 0.262 0.000 1.090 88 F CA 0.544 58.560 58.000 0.028 0.000 1.307 88 F CB -0.084 38.787 39.000 -0.215 0.000 1.019 88 F HN 0.011 nan 8.300 nan 0.000 0.489 89 L N -0.667 120.818 121.223 0.437 0.000 2.275 89 L HA -0.179 4.160 4.340 -0.001 0.000 0.215 89 L C 1.787 178.816 176.870 0.265 0.000 1.119 89 L CA 0.905 55.970 54.840 0.375 0.000 0.790 89 L CB -0.483 41.749 42.059 0.289 0.000 0.919 89 L HN 0.162 nan 8.230 nan 0.000 0.443 90 D N -0.474 120.031 120.400 0.175 0.000 2.183 90 D HA -0.090 4.550 4.640 -0.001 0.000 0.205 90 D C 2.261 178.634 176.300 0.123 0.000 0.962 90 D CA 0.985 55.056 54.000 0.118 0.000 0.849 90 D CB 0.427 41.251 40.800 0.040 0.000 0.978 90 D HN 0.118 nan 8.370 nan 0.000 0.488 91 V N 0.068 120.021 119.914 0.065 0.000 2.427 91 V HA -0.195 3.925 4.120 -0.001 0.000 0.248 91 V C 1.895 178.004 176.094 0.024 0.000 1.051 91 V CA 1.274 63.550 62.300 -0.040 0.000 1.048 91 V CB -0.444 31.253 31.823 -0.210 0.000 0.666 91 V HN 0.276 nan 8.190 nan 0.000 0.456 92 W N -0.040 121.376 121.300 0.193 0.000 2.476 92 W HA -0.068 4.591 4.660 -0.000 0.000 0.281 92 W C 2.580 179.187 176.519 0.145 0.000 1.230 92 W CA 1.212 58.665 57.345 0.179 0.000 1.287 92 W CB -0.511 29.061 29.460 0.188 0.000 1.108 92 W HN 0.091 nan 8.180 nan 0.000 0.567 93 T N -0.234 114.539 114.554 0.365 0.000 2.746 93 T HA -0.307 4.043 4.350 -0.001 0.000 0.267 93 T C 1.316 176.133 174.700 0.195 0.000 1.039 93 T CA 1.654 63.896 62.100 0.238 0.000 1.142 93 T CB -0.783 68.197 68.868 0.186 0.000 0.866 93 T HN 0.226 nan 8.240 nan 0.000 0.444 94 Y N 2.498 122.847 120.300 0.081 0.000 2.049 94 Y HA -0.242 4.308 4.550 -0.001 0.000 0.277 94 Y C 2.229 178.156 175.900 0.044 0.000 1.143 94 Y CA 1.601 59.723 58.100 0.038 0.000 1.115 94 Y CB -0.832 37.625 38.460 -0.005 0.000 0.975 94 Y HN 0.206 nan 8.280 nan 0.000 0.487 95 N N 0.065 118.844 118.700 0.131 0.000 2.036 95 N HA -0.353 4.387 4.740 -0.001 0.000 0.199 95 N C 1.946 177.454 175.510 -0.003 0.000 1.036 95 N CA 1.455 54.520 53.050 0.025 0.000 0.870 95 N CB -0.519 38.039 38.487 0.119 0.000 1.055 95 N HN 0.560 nan 8.380 nan 0.000 0.436 96 A N 0.920 123.808 122.820 0.113 0.000 1.972 96 A HA -0.184 4.136 4.320 -0.001 0.000 0.219 96 A C 2.001 179.585 177.584 0.001 0.000 1.169 96 A CA 1.431 53.520 52.037 0.086 0.000 0.635 96 A CB -0.389 18.688 19.000 0.128 0.000 0.810 96 A HN 0.366 nan 8.150 nan 0.000 0.446 97 E N -0.639 119.533 120.200 -0.047 0.000 2.016 97 E HA -0.098 4.251 4.350 -0.001 0.000 0.190 97 E C 2.049 178.560 176.600 -0.147 0.000 0.985 97 E CA 1.049 57.400 56.400 -0.082 0.000 0.802 97 E CB -0.250 29.406 29.700 -0.073 0.000 0.762 97 E HN 0.614 nan 8.360 nan 0.000 0.448 98 L N 1.122 122.163 121.223 -0.303 0.000 2.042 98 L HA -0.178 4.161 4.340 -0.001 0.000 0.210 98 L C 2.356 179.127 176.870 -0.166 0.000 1.076 98 L CA 0.893 55.542 54.840 -0.320 0.000 0.749 98 L CB -0.151 41.532 42.059 -0.627 0.000 0.893 98 L HN 0.191 nan 8.230 nan 0.000 0.432 99 L N -0.574 120.576 121.223 -0.122 0.000 2.012 99 L HA -0.161 4.179 4.340 -0.001 0.000 0.210 99 L C 2.307 179.153 176.870 -0.040 0.000 1.073 99 L CA 1.947 56.755 54.840 -0.053 0.000 0.748 99 L CB -0.788 41.265 42.059 -0.010 0.000 0.891 99 L HN 0.106 nan 8.230 nan 0.000 0.431 100 V N -0.513 119.380 119.914 -0.036 0.000 2.261 100 V HA -0.300 3.820 4.120 -0.001 0.000 0.246 100 V C 2.632 178.708 176.094 -0.030 0.000 1.047 100 V CA 1.833 64.119 62.300 -0.024 0.000 1.015 100 V CB -0.661 31.153 31.823 -0.014 0.000 0.642 100 V HN 0.406 nan 8.190 nan 0.000 0.446 101 L N -0.968 120.229 121.223 -0.043 0.000 2.089 101 L HA -0.251 4.089 4.340 -0.001 0.000 0.213 101 L C 2.400 179.251 176.870 -0.032 0.000 1.079 101 L CA 2.136 56.953 54.840 -0.038 0.000 0.758 101 L CB -0.565 41.464 42.059 -0.050 0.000 0.891 101 L HN 0.287 nan 8.230 nan 0.000 0.433 102 M N -1.962 117.615 119.600 -0.038 0.000 2.193 102 M HA -0.113 4.367 4.480 -0.001 0.000 0.265 102 M C 1.989 178.276 176.300 -0.021 0.000 1.071 102 M CA 1.090 56.374 55.300 -0.028 0.000 1.140 102 M CB -0.418 32.163 32.600 -0.031 0.000 1.369 102 M HN 0.110 nan 8.290 nan 0.000 0.423 103 E N 0.632 120.817 120.200 -0.024 0.000 2.274 103 E HA -0.084 4.265 4.350 -0.001 0.000 0.194 103 E C 1.520 178.105 176.600 -0.025 0.000 0.996 103 E CA 0.860 57.244 56.400 -0.027 0.000 0.840 103 E CB -0.492 29.192 29.700 -0.027 0.000 0.772 103 E HN 0.420 nan 8.360 nan 0.000 0.491 104 N N 0.730 119.419 118.700 -0.017 0.000 2.216 104 N HA -0.127 4.613 4.740 -0.001 0.000 0.183 104 N C 1.703 177.208 175.510 -0.008 0.000 1.017 104 N CA 0.904 53.947 53.050 -0.011 0.000 0.861 104 N CB -0.093 38.391 38.487 -0.006 0.000 0.986 104 N HN 0.285 nan 8.380 nan 0.000 0.428 105 E N 0.843 121.040 120.200 -0.006 0.000 2.047 105 E HA -0.063 4.287 4.350 -0.001 0.000 0.191 105 E C 1.855 178.463 176.600 0.013 0.000 0.987 105 E CA 0.911 57.313 56.400 0.004 0.000 0.799 105 E CB 0.157 29.860 29.700 0.004 0.000 0.752 105 E HN 0.222 nan 8.360 nan 0.000 0.449 106 R N -0.272 120.231 120.500 0.005 0.000 2.091 106 R HA -0.125 4.214 4.340 -0.001 0.000 0.238 106 R C 2.466 178.769 176.300 0.006 0.000 1.136 106 R CA 1.853 57.959 56.100 0.011 0.000 0.959 106 R CB -0.606 29.685 30.300 -0.014 0.000 0.856 106 R HN 0.243 nan 8.270 nan 0.000 0.437 107 T N 1.834 116.368 114.554 -0.033 0.000 2.674 107 T HA -0.072 4.277 4.350 -0.001 0.000 0.265 107 T C 1.943 176.587 174.700 -0.093 0.000 1.039 107 T CA 0.968 63.023 62.100 -0.074 0.000 1.150 107 T CB -0.184 68.636 68.868 -0.081 0.000 0.864 107 T HN 0.128 nan 8.240 nan 0.000 0.427 108 L N 0.996 122.202 121.223 -0.028 0.000 2.079 108 L HA -0.151 4.189 4.340 -0.001 0.000 0.210 108 L C 2.235 179.118 176.870 0.022 0.000 1.081 108 L CA 1.344 56.193 54.840 0.014 0.000 0.752 108 L CB -0.653 41.419 42.059 0.021 0.000 0.896 108 L HN 0.216 nan 8.230 nan 0.000 0.433 109 D N -0.774 119.653 120.400 0.044 0.000 2.312 109 D HA -0.151 4.489 4.640 -0.001 0.000 0.211 109 D C 1.748 178.071 176.300 0.038 0.000 0.964 109 D CA 0.668 54.725 54.000 0.096 0.000 0.877 109 D CB 0.060 40.956 40.800 0.160 0.000 0.924 109 D HN 0.240 nan 8.370 nan 0.000 0.515 110 F N 1.000 120.845 119.950 -0.176 0.000 2.187 110 F HA -0.098 4.429 4.527 -0.001 0.000 0.295 110 F C 2.180 177.827 175.800 -0.255 0.000 1.091 110 F CA 1.282 59.131 58.000 -0.253 0.000 1.308 110 F CB -0.209 38.620 39.000 -0.285 0.000 1.030 110 F HN -0.018 nan 8.300 nan 0.000 0.487 111 H N -0.232 118.635 119.070 -0.339 0.000 2.353 111 H HA -0.154 4.402 4.556 -0.001 0.000 0.300 111 H C 1.884 176.960 175.328 -0.419 0.000 1.090 111 H CA 1.704 57.504 56.048 -0.412 0.000 1.327 111 H CB -0.854 28.772 29.762 -0.228 0.000 1.383 111 H HN 0.290 nan 8.280 nan 0.000 0.508 112 D N 0.338 120.652 120.400 -0.144 0.000 2.158 112 D HA -0.108 4.532 4.640 -0.001 0.000 0.197 112 D C 1.962 178.122 176.300 -0.233 0.000 0.995 112 D CA 1.537 55.466 54.000 -0.118 0.000 0.846 112 D CB 0.128 40.957 40.800 0.048 0.000 0.941 112 D HN 0.317 nan 8.370 nan 0.000 0.456 113 S N -0.410 114.960 115.700 -0.549 0.000 2.421 113 S HA -0.019 4.451 4.470 -0.001 0.000 0.224 113 S C 1.719 175.979 174.600 -0.565 0.000 1.035 113 S CA 0.092 57.807 58.200 -0.808 0.000 0.953 113 S CB -0.274 62.013 63.200 -1.523 0.000 0.810 113 S HN 0.181 nan 8.310 nan 0.000 0.497 114 N N 2.170 120.462 118.700 -0.679 0.000 2.037 114 N HA -0.105 4.634 4.740 -0.001 0.000 0.196 114 N C 1.725 176.813 175.510 -0.702 0.000 1.034 114 N CA 1.359 53.943 53.050 -0.776 0.000 0.861 114 N CB -1.011 36.800 38.487 -1.127 0.000 1.039 114 N HN 0.227 nan 8.380 nan 0.000 0.427 115 V N 1.441 120.952 119.914 -0.672 0.000 2.255 115 V HA -0.233 3.886 4.120 -0.001 0.000 0.247 115 V C 2.464 178.454 176.094 -0.174 0.000 1.051 115 V CA 1.672 63.711 62.300 -0.434 0.000 1.018 115 V CB -0.517 31.106 31.823 -0.334 0.000 0.641 115 V HN 0.401 nan 8.190 nan 0.000 0.445 116 K N 0.221 120.560 120.400 -0.102 0.000 2.032 116 K HA -0.230 4.089 4.320 -0.001 0.000 0.209 116 K C 1.950 178.619 176.600 0.115 0.000 1.048 116 K CA 1.928 58.271 56.287 0.093 0.000 0.927 116 K CB -0.342 32.239 32.500 0.135 0.000 0.712 116 K HN 0.488 nan 8.250 nan 0.000 0.441 117 N N 1.156 119.843 118.700 -0.022 0.000 2.364 117 N HA -0.172 4.567 4.740 -0.001 0.000 0.183 117 N C 1.875 177.405 175.510 0.032 0.000 1.022 117 N CA 0.751 53.800 53.050 -0.002 0.000 0.883 117 N CB -0.101 38.336 38.487 -0.084 0.000 0.965 117 N HN 0.168 nan 8.380 nan 0.000 0.438 118 L N -0.038 121.192 121.223 0.011 0.000 2.007 118 L HA -0.141 4.198 4.340 -0.001 0.000 0.205 118 L C 2.352 179.328 176.870 0.177 0.000 1.073 118 L CA 1.207 56.083 54.840 0.061 0.000 0.744 118 L CB -0.662 41.382 42.059 -0.025 0.000 0.898 118 L HN 0.068 nan 8.230 nan 0.000 0.435 119 Y N 0.468 120.830 120.300 0.103 0.000 2.081 119 Y HA -0.365 4.184 4.550 -0.001 0.000 0.280 119 Y C 2.300 178.323 175.900 0.206 0.000 1.163 119 Y CA 2.262 60.492 58.100 0.217 0.000 1.135 119 Y CB -0.347 38.262 38.460 0.248 0.000 0.970 119 Y HN 0.298 nan 8.280 nan 0.000 0.498 120 D N 0.123 120.693 120.400 0.284 0.000 2.218 120 D HA -0.177 4.462 4.640 -0.001 0.000 0.204 120 D C 2.046 178.355 176.300 0.015 0.000 0.976 120 D CA 1.109 55.185 54.000 0.127 0.000 0.853 120 D CB -0.199 40.704 40.800 0.172 0.000 0.939 120 D HN 0.447 nan 8.370 nan 0.000 0.481 121 K N 1.055 121.479 120.400 0.040 0.000 2.002 121 K HA -0.126 4.193 4.320 -0.001 0.000 0.209 121 K C 2.118 178.688 176.600 -0.050 0.000 1.048 121 K CA 0.889 57.186 56.287 0.016 0.000 0.930 121 K CB -0.118 32.419 32.500 0.062 0.000 0.714 121 K HN -0.090 nan 8.250 nan 0.000 0.438 122 V N 1.586 121.464 119.914 -0.059 0.000 2.255 122 V HA -0.284 3.835 4.120 -0.001 0.000 0.247 122 V C 2.654 178.466 176.094 -0.470 0.000 1.051 122 V CA 2.246 64.414 62.300 -0.220 0.000 1.018 122 V CB -0.627 31.108 31.823 -0.147 0.000 0.641 122 V HN 0.439 nan 8.190 nan 0.000 0.445 123 R N -0.268 119.967 120.500 -0.442 0.000 2.096 123 R HA -0.170 4.169 4.340 -0.001 0.000 0.240 123 R C 2.263 178.408 176.300 -0.258 0.000 1.139 123 R CA 1.773 57.635 56.100 -0.397 0.000 0.952 123 R CB -0.287 29.895 30.300 -0.196 0.000 0.854 123 R HN 0.421 nan 8.270 nan 0.000 0.436 124 L N 0.415 121.543 121.223 -0.158 0.000 2.201 124 L HA -0.175 4.165 4.340 -0.001 0.000 0.212 124 L C 2.365 179.165 176.870 -0.116 0.000 1.105 124 L CA 1.426 56.203 54.840 -0.105 0.000 0.775 124 L CB -0.601 41.427 42.059 -0.051 0.000 0.913 124 L HN 0.445 nan 8.230 nan 0.000 0.440 125 Q N 0.032 119.742 119.800 -0.149 0.000 1.922 125 Q HA -0.017 4.323 4.340 -0.001 0.000 0.201 125 Q C 0.730 176.613 176.000 -0.195 0.000 0.979 125 Q CA 0.482 56.218 55.803 -0.112 0.000 0.841 125 Q CB -0.069 28.600 28.738 -0.115 0.000 0.903 125 Q HN 0.347 nan 8.270 nan 0.000 0.431 126 L N 2.819 123.753 121.223 -0.482 0.000 2.698 126 L HA -0.031 4.308 4.340 -0.001 0.000 0.272 126 L C 0.748 177.461 176.870 -0.262 0.000 1.154 126 L CA 0.236 54.765 54.840 -0.519 0.000 0.964 126 L CB -0.140 41.452 42.059 -0.777 0.000 1.272 126 L HN 0.268 nan 8.230 nan 0.000 0.483 127 R N 1.529 121.989 120.500 -0.067 0.000 1.961 127 R HA 0.121 4.460 4.340 -0.001 0.000 0.114 127 R C 1.284 177.625 176.300 0.069 0.000 1.571 127 R CA -0.165 55.892 56.100 -0.073 0.000 1.654 127 R CB -0.173 30.015 30.300 -0.187 0.000 1.262 127 R HN 0.574 nan 8.270 nan 0.000 0.547 128 D N 0.997 121.469 120.400 0.119 0.000 2.286 128 D HA -0.249 4.391 4.640 -0.001 0.000 0.195 128 D C 1.074 177.657 176.300 0.472 0.000 1.012 128 D CA 1.405 55.575 54.000 0.284 0.000 0.901 128 D CB -0.563 40.403 40.800 0.277 0.000 0.903 128 D HN 0.239 nan 8.370 nan 0.000 0.451 129 N N 0.242 119.257 118.700 0.525 0.000 2.519 129 N HA 0.081 4.820 4.740 -0.001 0.000 0.186 129 N C 0.073 175.772 175.510 0.315 0.000 1.062 129 N CA 1.132 54.516 53.050 0.556 0.000 0.910 129 N CB 0.063 38.911 38.487 0.603 0.000 0.958 129 N HN 0.442 nan 8.380 nan 0.000 0.445 130 A N -0.566 122.255 122.820 0.001 0.000 2.566 130 A HA 0.556 4.876 4.320 -0.001 0.000 0.292 130 A C -0.687 176.703 177.584 -0.324 0.000 1.112 130 A CA -0.739 51.069 52.037 -0.382 0.000 0.707 130 A CB 1.691 20.400 19.000 -0.486 0.000 1.302 130 A HN -0.029 nan 8.150 nan 0.000 0.409 131 K N 0.861 121.030 120.400 -0.385 0.000 2.183 131 K HA 0.303 4.623 4.320 -0.001 0.000 0.274 131 K C -0.536 176.067 176.600 0.006 0.000 1.009 131 K CA -0.208 55.995 56.287 -0.139 0.000 0.888 131 K CB 1.382 33.797 32.500 -0.141 0.000 1.078 131 K HN 0.733 nan 8.250 nan 0.000 0.459 132 E N 3.650 123.879 120.200 0.048 0.000 2.070 132 E HA -0.004 4.346 4.350 -0.001 0.000 0.282 132 E C 0.321 176.880 176.600 -0.068 0.000 1.104 132 E CA -0.209 56.181 56.400 -0.017 0.000 0.876 132 E CB 0.517 30.243 29.700 0.043 0.000 1.055 132 E HN 0.369 nan 8.360 nan 0.000 0.401 133 L N 3.776 124.920 121.223 -0.132 0.000 2.418 133 L HA 0.193 4.533 4.340 -0.001 0.000 0.218 133 L C 1.407 178.246 176.870 -0.052 0.000 1.125 133 L CA 1.578 56.375 54.840 -0.071 0.000 0.835 133 L CB 0.051 42.068 42.059 -0.070 0.000 0.953 133 L HN 0.901 nan 8.230 nan 0.000 0.454 134 G N 0.081 108.837 108.800 -0.073 0.000 2.141 134 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.242 134 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.242 134 G C 0.313 175.215 174.900 0.004 0.000 0.982 134 G CA 0.440 45.508 45.100 -0.052 0.000 0.662 134 G HN 0.523 nan 8.290 nan 0.000 0.527 135 N N -0.999 117.726 118.700 0.041 0.000 2.387 135 N HA 0.478 5.218 4.740 -0.001 0.000 0.259 135 N C 1.221 176.815 175.510 0.139 0.000 1.369 135 N CA 0.472 53.585 53.050 0.106 0.000 0.867 135 N CB 0.259 38.781 38.487 0.058 0.000 1.341 135 N HN 1.529 nan 8.380 nan 0.000 0.495 136 G N -0.779 108.137 108.800 0.194 0.000 2.176 136 G HA2 -0.203 3.757 3.960 -0.001 0.000 0.232 136 G HA3 -0.203 3.757 3.960 -0.001 0.000 0.232 136 G C -0.312 174.686 174.900 0.164 0.000 0.986 136 G CA -0.024 45.210 45.100 0.222 0.000 0.643 136 G HN 0.653 nan 8.290 nan 0.000 0.522 137 C N 0.173 119.452 119.300 -0.034 0.000 2.712 137 C HA 0.857 5.317 4.460 -0.001 0.000 0.308 137 C C -0.915 173.863 174.990 -0.353 0.000 1.201 137 C CA -1.134 57.843 59.018 -0.068 0.000 1.554 137 C CB 0.635 28.421 27.740 0.076 0.000 2.117 137 C HN 0.335 nan 8.230 nan 0.000 0.480 138 F N 3.200 123.138 119.950 -0.020 0.000 2.482 138 F HA 0.494 5.020 4.527 -0.001 0.000 0.331 138 F C 0.304 175.941 175.800 -0.271 0.000 1.115 138 F CA -0.459 57.419 58.000 -0.203 0.000 0.955 138 F CB 1.230 39.988 39.000 -0.404 0.000 1.136 138 F HN 0.619 nan 8.300 nan 0.000 0.452 139 E N 2.425 122.571 120.200 -0.089 0.000 2.191 139 E HA 0.522 4.872 4.350 -0.001 0.000 0.278 139 E C -1.444 174.981 176.600 -0.291 0.000 0.972 139 E CA -0.635 55.695 56.400 -0.117 0.000 0.804 139 E CB 1.248 30.929 29.700 -0.032 0.000 1.110 139 E HN 0.342 nan 8.360 nan 0.000 0.394 140 F N 1.791 121.611 119.950 -0.216 0.000 2.380 140 F HA 0.219 4.746 4.527 -0.000 0.000 0.325 140 F C 1.000 176.615 175.800 -0.308 0.000 1.136 140 F CA -0.440 57.365 58.000 -0.324 0.000 1.171 140 F CB 0.318 39.031 39.000 -0.480 0.000 1.230 140 F HN 0.575 nan 8.300 nan 0.000 0.554 141 Y N -0.366 120.049 120.300 0.192 0.000 2.314 141 Y HA -0.097 4.453 4.550 -0.001 0.000 0.259 141 Y C 1.439 177.413 175.900 0.124 0.000 1.052 141 Y CA 0.582 58.781 58.100 0.164 0.000 1.056 141 Y CB -0.734 37.843 38.460 0.196 0.000 1.023 141 Y HN 0.448 nan 8.280 nan 0.000 0.471 142 H N 2.989 122.239 119.070 0.300 0.000 3.177 142 H HA -0.062 4.494 4.556 -0.001 0.000 0.313 142 H C -0.575 174.772 175.328 0.032 0.000 0.983 142 H CA 0.138 56.275 56.048 0.149 0.000 1.358 142 H CB 0.060 29.909 29.762 0.144 0.000 1.294 142 H HN 0.337 nan 8.280 nan 0.000 0.587 143 K N 3.402 123.768 120.400 -0.057 0.000 2.312 143 K HA 0.381 4.700 4.320 -0.001 0.000 0.287 143 K C -0.774 175.645 176.600 -0.301 0.000 1.062 143 K CA -0.690 55.486 56.287 -0.186 0.000 0.934 143 K CB 0.696 33.157 32.500 -0.065 0.000 1.027 143 K HN 0.547 nan 8.250 nan 0.000 0.478 144 c N 5.435 123.685 118.600 -0.583 0.000 2.293 144 c HA 0.319 4.889 4.570 -0.001 0.000 0.323 144 c C -0.152 173.665 174.090 -0.454 0.000 1.240 144 c CA -0.679 55.249 56.329 -0.667 0.000 1.497 144 c CB -0.530 41.177 42.510 -1.338 0.000 2.171 144 c HN 1.092 nan 8.230 nan 0.000 0.465 145 D N 3.665 123.903 120.400 -0.269 0.000 2.447 145 D HA 0.099 4.738 4.640 -0.001 0.000 0.265 145 D C 0.915 177.085 176.300 -0.217 0.000 1.250 145 D CA -0.227 53.657 54.000 -0.194 0.000 1.046 145 D CB 0.266 40.999 40.800 -0.111 0.000 1.095 145 D HN 0.674 nan 8.370 nan 0.000 0.555 146 N N -0.709 117.880 118.700 -0.185 0.000 2.069 146 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 146 N C 1.523 176.940 175.510 -0.156 0.000 1.031 146 N CA 1.133 54.056 53.050 -0.212 0.000 0.852 146 N CB -0.076 38.321 38.487 -0.150 0.000 1.018 146 N HN 0.634 nan 8.380 nan 0.000 0.423 147 E N 0.544 120.685 120.200 -0.099 0.000 2.153 147 E HA -0.206 4.144 4.350 -0.001 0.000 0.194 147 E C 2.025 178.596 176.600 -0.050 0.000 0.988 147 E CA 0.821 57.185 56.400 -0.060 0.000 0.811 147 E CB -0.015 29.664 29.700 -0.035 0.000 0.746 147 E HN 0.437 nan 8.360 nan 0.000 0.466 148 c N 0.161 118.720 118.600 -0.069 0.000 2.485 148 c HA 0.062 4.631 4.570 -0.001 0.000 0.277 148 c C 2.411 176.462 174.090 -0.065 0.000 1.376 148 c CA -0.092 56.206 56.329 -0.051 0.000 1.759 148 c CB -0.631 41.811 42.510 -0.113 0.000 1.970 148 c HN 0.439 nan 8.230 nan 0.000 0.509 149 M N 0.804 120.317 119.600 -0.145 0.000 2.067 149 M HA -0.092 4.387 4.480 -0.001 0.000 0.260 149 M C 2.215 178.460 176.300 -0.092 0.000 1.069 149 M CA 1.627 56.846 55.300 -0.134 0.000 1.117 149 M CB -1.579 30.858 32.600 -0.272 0.000 1.334 149 M HN 0.451 nan 8.290 nan 0.000 0.407 150 E N 0.912 121.056 120.200 -0.094 0.000 2.108 150 E HA -0.215 4.135 4.350 -0.001 0.000 0.203 150 E C 2.037 178.618 176.600 -0.032 0.000 1.022 150 E CA 2.243 58.606 56.400 -0.061 0.000 0.823 150 E CB -0.354 29.324 29.700 -0.037 0.000 0.744 150 E HN 0.622 nan 8.360 nan 0.000 0.456 151 S N 0.049 115.755 115.700 0.011 0.000 2.383 151 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 151 S C 2.248 176.897 174.600 0.081 0.000 1.030 151 S CA 1.631 59.868 58.200 0.061 0.000 1.002 151 S CB -0.604 62.655 63.200 0.098 0.000 0.829 151 S HN 0.086 nan 8.310 nan 0.000 0.467 152 V N 1.689 121.647 119.914 0.074 0.000 2.379 152 V HA -0.030 4.090 4.120 -0.001 0.000 0.245 152 V C 2.927 178.929 176.094 -0.154 0.000 1.044 152 V CA 1.948 64.252 62.300 0.006 0.000 1.036 152 V CB -0.898 30.921 31.823 -0.007 0.000 0.664 152 V HN 0.371 nan 8.190 nan 0.000 0.453 153 R N 1.822 122.151 120.500 -0.284 0.000 2.083 153 R HA -0.139 4.200 4.340 -0.001 0.000 0.237 153 R C 1.816 178.023 176.300 -0.155 0.000 1.137 153 R CA 1.942 57.735 56.100 -0.512 0.000 0.951 153 R CB -0.421 29.673 30.300 -0.342 0.000 0.851 153 R HN 0.833 nan 8.270 nan 0.000 0.434 154 N N -0.870 117.804 118.700 -0.044 0.000 2.295 154 N HA 0.050 4.789 4.740 -0.001 0.000 0.221 154 N C 0.001 175.539 175.510 0.046 0.000 1.129 154 N CA 0.602 53.669 53.050 0.030 0.000 0.836 154 N CB 0.809 39.316 38.487 0.033 0.000 1.040 154 N HN 0.280 nan 8.380 nan 0.000 0.494 155 G N 1.397 110.222 108.800 0.042 0.000 2.356 155 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.296 155 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.296 155 G C 0.400 175.347 174.900 0.077 0.000 1.022 155 G CA 1.012 46.149 45.100 0.062 0.000 0.961 155 G HN 0.672 nan 8.290 nan 0.000 0.510 156 T N -3.542 111.068 114.554 0.094 0.000 3.460 156 T HA 0.391 4.740 4.350 -0.001 0.000 0.304 156 T C 0.453 175.236 174.700 0.138 0.000 0.991 156 T CA -0.078 62.081 62.100 0.098 0.000 0.975 156 T CB -0.035 68.869 68.868 0.060 0.000 1.196 156 T HN 0.836 nan 8.240 nan 0.000 0.490 157 Y N 2.148 122.480 120.300 0.055 0.000 2.812 157 Y HA 0.272 4.821 4.550 -0.000 0.000 0.348 157 Y C 0.115 176.092 175.900 0.128 0.000 1.274 157 Y CA 0.510 58.672 58.100 0.104 0.000 1.489 157 Y CB 0.501 39.020 38.460 0.099 0.000 1.348 157 Y HN 0.266 nan 8.280 nan 0.000 0.646 158 D N 4.574 124.733 120.400 -0.402 0.000 2.420 158 D HA 0.000 4.640 4.640 -0.001 0.000 0.255 158 D C 0.060 176.224 176.300 -0.227 0.000 1.185 158 D CA -0.330 53.547 54.000 -0.204 0.000 0.904 158 D CB 0.311 40.970 40.800 -0.235 0.000 1.102 158 D HN 0.762 nan 8.370 nan 0.000 0.534 159 Y N 5.419 125.768 120.300 0.082 0.000 2.053 159 Y HA -0.081 4.469 4.550 -0.001 0.000 0.277 159 Y C -0.976 174.945 175.900 0.034 0.000 1.159 159 Y CA 1.548 59.782 58.100 0.224 0.000 1.125 159 Y CB -0.455 38.139 38.460 0.224 0.000 0.969 159 Y HN 0.289 nan 8.280 nan 0.000 0.492 160 P HA -0.019 nan 4.420 nan 0.000 0.254 160 P C -0.223 176.906 177.300 -0.286 0.000 1.631 160 P CA 0.886 63.868 63.100 -0.197 0.000 0.861 160 P CB 0.221 31.916 31.700 -0.008 0.000 1.663 161 Q N -0.798 118.734 119.800 -0.447 0.000 2.384 161 Q HA 0.065 4.405 4.340 -0.001 0.000 0.264 161 Q C 0.438 175.972 176.000 -0.776 0.000 0.825 161 Q CA 0.161 55.587 55.803 -0.627 0.000 0.984 161 Q CB 0.384 28.612 28.738 -0.850 0.000 1.183 161 Q HN 0.129 nan 8.270 nan 0.000 0.537 162 Y N 0.019 120.052 120.300 -0.444 0.000 2.607 162 Y HA 0.360 4.910 4.550 -0.001 0.000 0.266 162 Y C 1.845 177.503 175.900 -0.403 0.000 1.178 162 Y CA 0.045 57.851 58.100 -0.490 0.000 1.226 162 Y CB 0.468 38.291 38.460 -1.061 0.000 1.144 162 Y HN 0.053 nan 8.280 nan 0.000 0.528 163 S N 1.122 116.612 115.700 -0.350 0.000 2.380 163 S HA -0.243 4.227 4.470 -0.001 0.000 0.217 163 S C 1.859 176.381 174.600 -0.129 0.000 1.036 163 S CA 2.263 60.241 58.200 -0.370 0.000 1.050 163 S CB -0.066 62.870 63.200 -0.440 0.000 1.016 163 S HN 0.570 nan 8.310 nan 0.000 0.419 164 E N 1.377 121.518 120.200 -0.099 0.000 2.095 164 E HA -0.258 4.092 4.350 -0.001 0.000 0.212 164 E C 1.960 178.561 176.600 0.003 0.000 1.044 164 E CA 1.943 58.320 56.400 -0.039 0.000 0.857 164 E CB -0.773 28.902 29.700 -0.041 0.000 0.764 164 E HN 0.746 nan 8.360 nan 0.000 0.462 165 E N 0.409 120.620 120.200 0.018 0.000 2.086 165 E HA -0.336 4.014 4.350 -0.001 0.000 0.205 165 E C 1.992 178.675 176.600 0.139 0.000 1.027 165 E CA 1.870 58.323 56.400 0.088 0.000 0.830 165 E CB -0.298 29.488 29.700 0.145 0.000 0.751 165 E HN 0.324 nan 8.360 nan 0.000 0.456 166 A N 1.007 123.937 122.820 0.182 0.000 1.855 166 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 166 A C 2.075 179.719 177.584 0.100 0.000 1.191 166 A CA 1.992 54.197 52.037 0.280 0.000 0.613 166 A CB -0.605 18.641 19.000 0.410 0.000 0.829 166 A HN 0.349 nan 8.150 nan 0.000 0.442 167 R N -0.402 120.130 120.500 0.053 0.000 2.346 167 R HA 0.194 4.534 4.340 -0.001 0.000 0.199 167 R C 0.936 177.222 176.300 -0.023 0.000 1.015 167 R CA 0.636 56.731 56.100 -0.008 0.000 1.058 167 R CB -0.807 29.509 30.300 0.026 0.000 0.921 167 R HN 0.327 nan 8.270 nan 0.000 0.475 168 L N 0.075 121.295 121.223 -0.004 0.000 2.209 168 L HA 0.157 4.497 4.340 -0.001 0.000 0.207 168 L C 1.918 178.773 176.870 -0.025 0.000 1.094 168 L CA 1.482 56.318 54.840 -0.007 0.000 0.790 168 L CB -0.472 41.594 42.059 0.013 0.000 0.932 168 L HN 0.117 nan 8.230 nan 0.000 0.447 169 K N -0.159 120.220 120.400 -0.035 0.000 2.116 169 K HA -0.005 4.314 4.320 -0.001 0.000 0.203 169 K C 2.185 178.660 176.600 -0.207 0.000 1.052 169 K CA 0.858 57.107 56.287 -0.064 0.000 0.952 169 K CB 0.120 32.636 32.500 0.025 0.000 0.729 169 K HN 0.251 nan 8.250 nan 0.000 0.446 170 R N 0.506 120.797 120.500 -0.348 0.000 2.075 170 R HA -0.081 4.258 4.340 -0.001 0.000 0.232 170 R C 2.179 178.381 176.300 -0.164 0.000 1.126 170 R CA 1.128 57.000 56.100 -0.379 0.000 0.963 170 R CB -0.222 29.865 30.300 -0.356 0.000 0.858 170 R HN 0.305 nan 8.270 nan 0.000 0.435 171 E N 0.917 121.055 120.200 -0.104 0.000 2.209 171 E HA -0.242 4.108 4.350 -0.001 0.000 0.196 171 E C 1.522 178.099 176.600 -0.039 0.000 0.993 171 E CA 1.810 58.179 56.400 -0.052 0.000 0.819 171 E CB 0.262 29.943 29.700 -0.031 0.000 0.745 171 E HN 0.491 nan 8.360 nan 0.000 0.477 172 E N 0.120 120.294 120.200 -0.044 0.000 2.256 172 E HA -0.046 4.303 4.350 -0.001 0.000 0.198 172 E C 1.935 178.525 176.600 -0.016 0.000 0.908 172 E CA 0.484 56.871 56.400 -0.021 0.000 0.915 172 E CB -0.836 28.859 29.700 -0.009 0.000 0.890 172 E HN 0.352 nan 8.360 nan 0.000 0.484 173 I N 0.698 121.253 120.570 -0.025 0.000 3.616 173 I HA 0.199 4.368 4.170 -0.001 0.000 0.306 173 I C 0.939 177.052 176.117 -0.008 0.000 1.232 173 I CA 0.554 61.852 61.300 -0.003 0.000 1.182 173 I CB -0.146 37.867 38.000 0.022 0.000 1.007 173 I HN 0.157 nan 8.210 nan 0.000 0.479 174 S N -0.463 115.226 115.700 -0.019 0.000 2.554 174 S HA 0.379 4.848 4.470 -0.001 0.000 0.226 174 S C 1.543 176.142 174.600 -0.002 0.000 0.980 174 S CA 0.093 58.286 58.200 -0.010 0.000 0.939 174 S CB 0.082 63.270 63.200 -0.020 0.000 0.832 174 S HN 0.800 nan 8.310 nan 0.000 0.486 175 G N 1.041 109.840 108.800 -0.001 0.000 2.258 175 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.274 175 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.274 175 G C 0.621 175.522 174.900 0.001 0.000 1.021 175 G CA 0.496 45.597 45.100 0.003 0.000 0.798 175 G HN 0.623 nan 8.290 nan 0.000 0.507 176 V N -0.078 119.835 119.914 -0.002 0.000 2.788 176 V HA -0.017 4.103 4.120 -0.001 0.000 0.251 176 V C 2.778 178.871 176.094 -0.001 0.000 1.068 176 V CA 1.990 64.289 62.300 -0.002 0.000 1.090 176 V CB -0.249 31.571 31.823 -0.005 0.000 0.710 176 V HN 0.539 nan 8.190 nan 0.000 0.467 177 R N 0.402 120.901 120.500 -0.001 0.000 2.148 177 R HA -0.055 4.285 4.340 -0.001 0.000 0.227 177 R C 1.847 178.148 176.300 0.002 0.000 1.103 177 R CA 1.255 57.355 56.100 0.001 0.000 0.983 177 R CB -0.411 29.890 30.300 0.001 0.000 0.874 177 R HN 0.454 nan 8.270 nan 0.000 0.451 178 S N 1.344 117.046 115.700 0.003 0.000 2.954 178 S HA 0.041 4.510 4.470 -0.001 0.000 0.234 178 S C 0.431 175.033 174.600 0.004 0.000 0.978 178 S CA 0.473 58.675 58.200 0.004 0.000 1.045 178 S CB -0.131 63.072 63.200 0.005 0.000 0.807 178 S HN 0.111 nan 8.310 nan 0.000 0.508 179 L N 0.703 121.928 121.223 0.003 0.000 3.218 179 L HA 0.427 4.767 4.340 -0.001 0.000 0.279 179 L C -0.154 176.717 176.870 0.003 0.000 1.287 179 L CA -0.203 54.639 54.840 0.003 0.000 1.024 179 L CB 0.158 42.218 42.059 0.003 0.000 1.409 179 L HN 0.141 nan 8.230 nan 0.000 0.580 180 V N 0.000 119.916 119.914 0.003 0.000 2.409 180 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 180 V CA 0.000 62.301 62.300 0.002 0.000 1.235 180 V CB 0.000 31.824 31.823 0.002 0.000 1.184 180 V HN 0.000 nan 8.190 nan 0.000 0.556