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 1fxf_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALWQFRSMIK cAIPGSHPLM DFNNYGcYcG LGGSGTPVDE LDRccETHDN DATA SEQUENCE cYRDAKNLDS cKFLVDNPYT ESYSYScSNT EITcNSKNNA cEAFIcNcDR DATA SEQUENCE NAAIcFSKAP YNKEHKNLDT KKYc 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.558 177.584 -0.044 0.000 1.274 1 A CA 0.000 51.946 52.037 -0.151 0.000 0.836 1 A CB 0.000 18.897 19.000 -0.172 0.000 0.831 2 L N 1.307 122.633 121.223 0.170 0.000 2.013 2 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 2 L C 2.461 179.379 176.870 0.079 0.000 1.073 2 L CA 3.478 58.370 54.840 0.086 0.000 0.753 2 L CB -0.663 41.336 42.059 -0.099 0.000 0.890 2 L HN 0.990 nan 8.230 nan 0.000 0.432 3 W N -0.418 120.895 121.300 0.020 0.000 2.350 3 W HA -0.220 4.440 4.660 -0.000 0.000 0.289 3 W C 1.815 178.351 176.519 0.027 0.000 1.215 3 W CA 1.113 58.463 57.345 0.008 0.000 1.236 3 W CB -1.341 28.123 29.460 0.006 0.000 1.130 3 W HN 0.374 nan 8.180 nan 0.000 0.541 4 Q N -0.155 119.150 119.800 -0.824 0.000 2.123 4 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 4 Q C 2.225 178.068 176.000 -0.261 0.000 0.966 4 Q CA 1.613 56.934 55.803 -0.804 0.000 0.845 4 Q CB -0.705 27.311 28.738 -1.202 0.000 0.907 4 Q HN 0.202 nan 8.270 nan 0.000 0.439 5 F N 2.133 121.960 119.950 -0.205 0.000 2.134 5 F HA -0.138 4.389 4.527 -0.000 0.000 0.299 5 F C 2.273 178.001 175.800 -0.120 0.000 1.097 5 F CA 1.430 59.366 58.000 -0.106 0.000 1.264 5 F CB -0.304 38.724 39.000 0.046 0.000 1.001 5 F HN -0.116 nan 8.300 nan 0.000 0.479 6 R N -0.331 120.069 120.500 -0.167 0.000 2.092 6 R HA -0.142 4.197 4.340 -0.000 0.000 0.231 6 R C 2.528 178.783 176.300 -0.074 0.000 1.119 6 R CA 1.495 57.475 56.100 -0.201 0.000 0.970 6 R CB -0.718 29.542 30.300 -0.066 0.000 0.864 6 R HN 0.334 nan 8.270 nan 0.000 0.440 7 S N 0.339 116.046 115.700 0.012 0.000 2.370 7 S HA -0.161 4.309 4.470 -0.000 0.000 0.226 7 S C 1.977 176.631 174.600 0.089 0.000 1.033 7 S CA 1.600 59.870 58.200 0.116 0.000 1.011 7 S CB -0.107 63.245 63.200 0.254 0.000 0.852 7 S HN 0.407 nan 8.310 nan 0.000 0.457 8 M N 0.184 119.752 119.600 -0.053 0.000 2.296 8 M HA 0.005 4.485 4.480 -0.000 0.000 0.265 8 M C 1.914 178.193 176.300 -0.035 0.000 1.064 8 M CA 1.152 56.425 55.300 -0.046 0.000 1.109 8 M CB -0.363 32.147 32.600 -0.150 0.000 1.396 8 M HN 0.369 nan 8.290 nan 0.000 0.430 9 I N -0.027 120.481 120.570 -0.104 0.000 2.353 9 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 9 I C 2.234 178.351 176.117 -0.001 0.000 1.119 9 I CA 1.171 62.411 61.300 -0.099 0.000 1.417 9 I CB -0.238 37.652 38.000 -0.184 0.000 1.078 9 I HN 0.215 nan 8.210 nan 0.000 0.421 10 K N -0.157 120.245 120.400 0.003 0.000 2.148 10 K HA -0.202 4.118 4.320 -0.000 0.000 0.204 10 K C 2.286 178.908 176.600 0.037 0.000 1.050 10 K CA 1.472 57.768 56.287 0.015 0.000 0.942 10 K CB -0.459 32.048 32.500 0.012 0.000 0.724 10 K HN 0.449 nan 8.250 nan 0.000 0.446 11 c N 1.009 119.648 118.600 0.066 0.000 2.453 11 c HA 0.026 4.595 4.570 -0.000 0.000 0.277 11 c C 2.852 176.974 174.090 0.052 0.000 1.262 11 c CA 1.148 57.524 56.329 0.078 0.000 1.718 11 c CB -0.768 41.827 42.510 0.142 0.000 2.031 11 c HN 0.501 nan 8.230 nan 0.000 0.480 12 A N -0.159 122.686 122.820 0.041 0.000 2.014 12 A HA 0.264 4.584 4.320 -0.000 0.000 0.218 12 A C 1.054 178.663 177.584 0.042 0.000 1.163 12 A CA 1.178 53.233 52.037 0.032 0.000 0.652 12 A CB -0.372 18.634 19.000 0.009 0.000 0.808 12 A HN 0.685 nan 8.150 nan 0.000 0.449 13 I N -0.921 119.677 120.570 0.048 0.000 2.714 13 I HA 0.192 4.362 4.170 -0.000 0.000 0.276 13 I C -2.321 173.814 176.117 0.030 0.000 1.196 13 I CA -1.611 59.723 61.300 0.057 0.000 1.068 13 I CB 1.881 39.948 38.000 0.111 0.000 1.291 13 I HN -0.053 nan 8.210 nan 0.000 0.530 14 P HA -0.174 nan 4.420 nan 0.000 0.216 14 P C 1.511 178.794 177.300 -0.029 0.000 1.154 14 P CA 1.368 64.469 63.100 0.001 0.000 0.865 14 P CB 0.269 31.973 31.700 0.007 0.000 0.789 15 G N -1.149 107.636 108.800 -0.024 0.000 3.314 15 G HA2 0.095 4.055 3.960 -0.000 0.000 0.238 15 G HA3 0.095 4.055 3.960 -0.000 0.000 0.238 15 G C 0.227 175.069 174.900 -0.097 0.000 1.184 15 G CA 0.006 45.077 45.100 -0.048 0.000 0.806 15 G HN 0.354 nan 8.290 nan 0.000 0.536 16 S N -0.466 115.176 115.700 -0.097 0.000 2.603 16 S HA 0.323 4.793 4.470 -0.000 0.000 0.268 16 S C -0.178 174.241 174.600 -0.301 0.000 1.317 16 S CA -0.584 57.577 58.200 -0.065 0.000 1.012 16 S CB 0.919 64.164 63.200 0.074 0.000 0.926 16 S HN 0.358 nan 8.310 nan 0.000 0.539 17 H N 1.234 120.279 119.070 -0.041 0.000 2.418 17 H HA 0.253 4.809 4.556 -0.000 0.000 0.238 17 H C -2.187 173.133 175.328 -0.013 0.000 1.403 17 H CA -1.672 54.357 56.048 -0.032 0.000 1.419 17 H CB 0.668 30.393 29.762 -0.062 0.000 1.463 17 H HN 0.488 nan 8.280 nan 0.000 0.515 18 P HA -0.207 nan 4.420 nan 0.000 0.214 18 P C 1.772 179.171 177.300 0.165 0.000 1.163 18 P CA 0.656 63.881 63.100 0.209 0.000 0.889 18 P CB 0.472 32.211 31.700 0.064 0.000 0.790 19 L N -1.623 119.651 121.223 0.084 0.000 2.017 19 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 19 L C 2.575 179.482 176.870 0.062 0.000 1.073 19 L CA 1.869 56.751 54.840 0.070 0.000 0.745 19 L CB -1.550 40.539 42.059 0.049 0.000 0.894 19 L HN -0.028 nan 8.230 nan 0.000 0.432 20 M N -0.980 118.650 119.600 0.050 0.000 2.108 20 M HA -0.243 4.237 4.480 -0.000 0.000 0.261 20 M C 1.572 177.847 176.300 -0.041 0.000 1.066 20 M CA 1.898 57.204 55.300 0.009 0.000 1.107 20 M CB -0.115 32.479 32.600 -0.010 0.000 1.356 20 M HN 0.186 nan 8.290 nan 0.000 0.406 21 D N -0.945 119.375 120.400 -0.135 0.000 2.162 21 D HA -0.006 4.634 4.640 -0.000 0.000 0.205 21 D C 1.061 177.076 176.300 -0.476 0.000 0.964 21 D CA 1.373 55.092 54.000 -0.468 0.000 0.847 21 D CB 0.091 40.346 40.800 -0.909 0.000 0.988 21 D HN 0.411 nan 8.370 nan 0.000 0.480 22 F N -0.383 119.567 119.950 0.001 0.000 2.798 22 F HA 0.182 4.709 4.527 -0.000 0.000 0.328 22 F C 0.718 176.542 175.800 0.040 0.000 1.098 22 F CA -0.671 57.290 58.000 -0.065 0.000 1.172 22 F CB 0.142 39.001 39.000 -0.234 0.000 1.072 22 F HN -0.233 nan 8.300 nan 0.000 0.555 23 N N 1.915 120.733 118.700 0.196 0.000 2.514 23 N HA 0.009 4.749 4.740 -0.000 0.000 0.277 23 N C 0.088 175.694 175.510 0.160 0.000 1.126 23 N CA 0.351 53.500 53.050 0.164 0.000 0.978 23 N CB 0.407 38.962 38.487 0.112 0.000 1.106 23 N HN 0.375 nan 8.380 nan 0.000 0.461 24 N N 2.504 121.297 118.700 0.155 0.000 2.726 24 N HA -0.292 4.448 4.740 -0.000 0.000 0.253 24 N C -1.858 173.753 175.510 0.168 0.000 1.059 24 N CA 0.280 53.406 53.050 0.126 0.000 0.701 24 N CB -1.049 37.490 38.487 0.086 0.000 0.899 24 N HN 0.539 nan 8.380 nan 0.000 0.548 25 Y N 0.714 121.051 120.300 0.061 0.000 2.391 25 Y HA 0.523 5.073 4.550 0.000 0.000 0.341 25 Y C 0.719 176.646 175.900 0.045 0.000 0.965 25 Y CA 1.085 59.206 58.100 0.034 0.000 1.067 25 Y CB 1.587 40.062 38.460 0.026 0.000 1.199 25 Y HN 0.465 nan 8.280 nan 0.000 0.450 26 G N 2.532 111.152 108.800 -0.300 0.000 2.601 26 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.252 26 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.252 26 G C 0.510 175.406 174.900 -0.007 0.000 1.294 26 G CA -0.117 44.898 45.100 -0.142 0.000 0.912 26 G HN 0.939 nan 8.290 nan 0.000 0.574 27 c N -1.147 117.489 118.600 0.059 0.000 2.780 27 c HA 0.436 5.006 4.570 -0.000 0.000 0.267 27 c C 1.848 175.799 174.090 -0.231 0.000 1.266 27 c CA 1.276 57.567 56.329 -0.064 0.000 1.709 27 c CB -1.068 41.407 42.510 -0.057 0.000 1.975 27 c HN 0.500 nan 8.230 nan 0.000 0.582 28 Y N -1.575 118.783 120.300 0.097 0.000 2.452 28 Y HA 0.225 4.775 4.550 -0.000 0.000 0.262 28 Y C 1.369 177.370 175.900 0.169 0.000 1.089 28 Y CA -0.292 57.881 58.100 0.122 0.000 1.262 28 Y CB -0.087 38.442 38.460 0.114 0.000 1.236 28 Y HN 0.070 nan 8.280 nan 0.000 0.512 29 c N 2.581 121.380 118.600 0.331 0.000 2.492 29 c HA 0.694 5.264 4.570 -0.000 0.000 0.362 29 c C 1.020 175.258 174.090 0.247 0.000 1.207 29 c CA 0.037 56.551 56.329 0.309 0.000 1.626 29 c CB -1.505 41.188 42.510 0.305 0.000 2.239 29 c HN 0.657 nan 8.230 nan 0.000 0.547 30 G N 2.526 111.468 108.800 0.237 0.000 2.361 30 G HA2 0.339 4.299 3.960 -0.000 0.000 0.305 30 G HA3 0.339 4.299 3.960 -0.000 0.000 0.305 30 G C -1.335 173.675 174.900 0.183 0.000 1.367 30 G CA -1.031 44.178 45.100 0.182 0.000 0.951 30 G HN 0.628 nan 8.290 nan 0.000 0.615 31 L N 1.543 122.861 121.223 0.157 0.000 2.499 31 L HA 0.532 4.872 4.340 -0.000 0.000 0.273 31 L C 1.327 178.266 176.870 0.115 0.000 1.195 31 L CA 2.524 57.462 54.840 0.164 0.000 0.882 31 L CB 0.115 42.260 42.059 0.143 0.000 1.133 31 L HN 2.784 nan 8.230 nan 0.000 0.483 32 G N 2.933 111.806 108.800 0.122 0.000 2.645 32 G HA2 0.368 4.328 3.960 -0.000 0.000 0.239 32 G HA3 0.368 4.328 3.960 -0.000 0.000 0.239 32 G C 0.073 174.973 174.900 0.000 0.000 1.331 32 G CA -0.352 44.785 45.100 0.062 0.000 0.890 32 G HN 2.375 nan 8.290 nan 0.000 0.572 33 G N -2.190 106.511 108.800 -0.165 0.000 2.414 33 G HA2 0.665 4.625 3.960 -0.000 0.000 0.213 33 G HA3 0.665 4.625 3.960 -0.000 0.000 0.213 33 G C -0.434 174.004 174.900 -0.769 0.000 1.444 33 G CA 0.762 45.485 45.100 -0.629 0.000 1.076 33 G HN 2.410 nan 8.290 nan 0.000 0.638 34 S N 0.703 116.022 115.700 -0.636 0.000 2.745 34 S HA 1.047 5.517 4.470 -0.000 0.000 0.306 34 S C 0.708 175.207 174.600 -0.168 0.000 1.137 34 S CA 0.076 58.120 58.200 -0.259 0.000 0.900 34 S CB 1.821 64.961 63.200 -0.100 0.000 1.176 34 S HN 2.771 nan 8.310 nan 0.000 0.520 35 G N 0.281 109.109 108.800 0.047 0.000 2.760 35 G HA2 -0.021 3.938 3.960 -0.000 0.000 0.246 35 G HA3 -0.021 3.938 3.960 -0.000 0.000 0.246 35 G C -0.484 174.560 174.900 0.240 0.000 1.359 35 G CA -0.502 44.659 45.100 0.101 0.000 0.861 35 G HN 1.241 nan 8.290 nan 0.000 0.541 36 T N 3.197 117.852 114.554 0.167 0.000 2.794 36 T HA 0.523 4.873 4.350 -0.000 0.000 0.296 36 T C -1.985 172.819 174.700 0.173 0.000 0.949 36 T CA -0.261 61.923 62.100 0.141 0.000 1.101 36 T CB 1.273 70.181 68.868 0.067 0.000 0.905 36 T HN 0.548 nan 8.240 nan 0.000 0.516 37 P HA 0.049 nan 4.420 nan 0.000 0.266 37 P C 1.171 178.482 177.300 0.018 0.000 1.195 37 P CA -0.403 62.774 63.100 0.128 0.000 0.768 37 P CB 0.457 32.140 31.700 -0.029 0.000 0.838 38 V N -1.073 118.808 119.914 -0.056 0.000 3.129 38 V HA 0.062 4.182 4.120 -0.000 0.000 0.259 38 V C 0.386 176.341 176.094 -0.232 0.000 1.116 38 V CA 1.527 63.679 62.300 -0.246 0.000 1.127 38 V CB -1.075 30.396 31.823 -0.586 0.000 0.742 38 V HN 0.651 nan 8.190 nan 0.000 0.474 39 D N -1.939 118.411 120.400 -0.084 0.000 2.992 39 D HA 0.093 4.733 4.640 -0.000 0.000 0.349 39 D C 0.893 177.230 176.300 0.062 0.000 1.393 39 D CA 0.037 54.044 54.000 0.012 0.000 0.887 39 D CB 0.787 41.641 40.800 0.091 0.000 1.447 39 D HN -0.021 nan 8.370 nan 0.000 0.524 40 E N -0.976 119.273 120.200 0.082 0.000 2.072 40 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 40 E C 1.894 178.548 176.600 0.090 0.000 0.985 40 E CA 0.708 57.152 56.400 0.072 0.000 0.801 40 E CB 0.000 29.743 29.700 0.071 0.000 0.750 40 E HN 0.308 nan 8.360 nan 0.000 0.452 41 L N 1.761 123.048 121.223 0.107 0.000 2.017 41 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 41 L C 1.888 178.820 176.870 0.105 0.000 1.073 41 L CA 2.158 57.032 54.840 0.057 0.000 0.745 41 L CB -0.835 41.166 42.059 -0.096 0.000 0.894 41 L HN 0.134 nan 8.230 nan 0.000 0.432 42 D N -0.551 119.976 120.400 0.212 0.000 2.123 42 D HA -0.208 4.432 4.640 -0.000 0.000 0.196 42 D C 2.369 178.740 176.300 0.118 0.000 0.992 42 D CA 1.224 55.361 54.000 0.229 0.000 0.833 42 D CB 0.001 40.925 40.800 0.207 0.000 0.954 42 D HN 0.280 nan 8.370 nan 0.000 0.455 43 R N -0.565 119.965 120.500 0.050 0.000 2.120 43 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 43 R C 2.554 178.861 176.300 0.011 0.000 1.123 43 R CA 1.002 57.085 56.100 -0.028 0.000 0.975 43 R CB -0.403 29.881 30.300 -0.026 0.000 0.866 43 R HN 0.307 nan 8.270 nan 0.000 0.446 44 c N -0.403 118.253 118.600 0.093 0.000 2.398 44 c HA -0.213 4.357 4.570 -0.000 0.000 0.276 44 c C 2.866 177.071 174.090 0.191 0.000 1.222 44 c CA 0.452 56.874 56.329 0.155 0.000 1.746 44 c CB -0.960 41.741 42.510 0.319 0.000 2.039 44 c HN 0.629 nan 8.230 nan 0.000 0.470 45 c N 0.065 118.818 118.600 0.255 0.000 2.440 45 c HA -0.112 4.458 4.570 -0.000 0.000 0.278 45 c C 2.665 176.865 174.090 0.183 0.000 1.295 45 c CA 1.238 57.745 56.329 0.297 0.000 1.738 45 c CB -1.461 41.261 42.510 0.354 0.000 1.987 45 c HN 0.694 nan 8.230 nan 0.000 0.492 46 E N 0.672 120.869 120.200 -0.005 0.000 2.077 46 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 46 E C 1.921 178.460 176.600 -0.102 0.000 0.989 46 E CA 1.754 58.002 56.400 -0.253 0.000 0.800 46 E CB -0.089 29.154 29.700 -0.761 0.000 0.746 46 E HN 0.576 nan 8.360 nan 0.000 0.452 47 T N 0.296 114.810 114.554 -0.066 0.000 2.708 47 T HA -0.210 4.140 4.350 -0.000 0.000 0.266 47 T C 1.643 176.309 174.700 -0.056 0.000 1.037 47 T CA 1.377 63.443 62.100 -0.056 0.000 1.146 47 T CB -0.528 68.313 68.868 -0.045 0.000 0.865 47 T HN 0.366 nan 8.240 nan 0.000 0.435 48 H N 1.213 120.198 119.070 -0.142 0.000 2.319 48 H HA -0.134 4.422 4.556 -0.000 0.000 0.297 48 H C 1.854 177.020 175.328 -0.270 0.000 1.097 48 H CA 1.924 57.807 56.048 -0.275 0.000 1.285 48 H CB -0.111 29.455 29.762 -0.325 0.000 1.368 48 H HN 0.271 nan 8.280 nan 0.000 0.495 49 D N 0.331 120.692 120.400 -0.064 0.000 2.092 49 D HA -0.154 4.486 4.640 -0.000 0.000 0.193 49 D C 2.025 178.309 176.300 -0.028 0.000 0.994 49 D CA 0.857 54.841 54.000 -0.028 0.000 0.828 49 D CB -0.550 40.338 40.800 0.147 0.000 0.963 49 D HN 0.375 nan 8.370 nan 0.000 0.450 50 N N 0.317 119.006 118.700 -0.018 0.000 2.060 50 N HA -0.168 4.572 4.740 -0.000 0.000 0.195 50 N C 2.004 177.512 175.510 -0.004 0.000 1.028 50 N CA 0.745 53.790 53.050 -0.008 0.000 0.861 50 N CB -0.994 37.478 38.487 -0.024 0.000 1.029 50 N HN 0.250 nan 8.380 nan 0.000 0.428 51 c N 0.219 118.779 118.600 -0.066 0.000 2.413 51 c HA -0.129 4.441 4.570 -0.000 0.000 0.276 51 c C 2.472 176.639 174.090 0.128 0.000 1.248 51 c CA 0.354 56.665 56.329 -0.031 0.000 1.742 51 c CB -1.395 40.981 42.510 -0.222 0.000 2.017 51 c HN 0.369 nan 8.230 nan 0.000 0.481 52 Y N 1.220 121.378 120.300 -0.237 0.000 2.200 52 Y HA -0.030 4.520 4.550 -0.000 0.000 0.290 52 Y C 2.675 178.522 175.900 -0.088 0.000 1.137 52 Y CA 1.315 59.289 58.100 -0.210 0.000 1.163 52 Y CB -0.814 37.441 38.460 -0.343 0.000 0.988 52 Y HN 0.374 nan 8.280 nan 0.000 0.518 53 R N -0.080 120.476 120.500 0.094 0.000 2.091 53 R HA -0.178 4.162 4.340 -0.000 0.000 0.238 53 R C 1.653 177.963 176.300 0.016 0.000 1.136 53 R CA 1.652 57.777 56.100 0.041 0.000 0.959 53 R CB -0.380 29.943 30.300 0.039 0.000 0.856 53 R HN 0.291 nan 8.270 nan 0.000 0.437 54 D N 0.452 120.886 120.400 0.056 0.000 2.178 54 D HA -0.100 4.540 4.640 -0.000 0.000 0.201 54 D C 1.766 178.012 176.300 -0.091 0.000 0.980 54 D CA 1.360 55.380 54.000 0.033 0.000 0.842 54 D CB -0.197 40.700 40.800 0.162 0.000 0.948 54 D HN 0.261 nan 8.370 nan 0.000 0.472 55 A N 0.887 123.727 122.820 0.033 0.000 1.898 55 A HA -0.181 4.139 4.320 -0.000 0.000 0.216 55 A C 2.063 179.520 177.584 -0.212 0.000 1.181 55 A CA 1.377 53.300 52.037 -0.189 0.000 0.620 55 A CB -0.359 18.666 19.000 0.041 0.000 0.819 55 A HN 0.109 nan 8.150 nan 0.000 0.442 56 K N -0.079 120.241 120.400 -0.133 0.000 2.147 56 K HA -0.114 4.205 4.320 -0.000 0.000 0.205 56 K C 1.383 177.906 176.600 -0.129 0.000 1.049 56 K CA 1.637 57.852 56.287 -0.120 0.000 0.936 56 K CB -0.253 32.200 32.500 -0.078 0.000 0.722 56 K HN 0.640 nan 8.250 nan 0.000 0.446 57 N N 0.039 118.659 118.700 -0.134 0.000 2.467 57 N HA 0.023 4.763 4.740 -0.000 0.000 0.184 57 N C -0.235 175.166 175.510 -0.182 0.000 1.106 57 N CA -0.249 52.721 53.050 -0.133 0.000 0.892 57 N CB 0.293 38.718 38.487 -0.103 0.000 0.969 57 N HN 0.059 nan 8.380 nan 0.000 0.454 58 L N 1.254 122.322 121.223 -0.259 0.000 2.416 58 L HA -0.033 4.307 4.340 -0.000 0.000 0.272 58 L C 1.234 177.965 176.870 -0.233 0.000 1.161 58 L CA 0.199 54.846 54.840 -0.323 0.000 0.845 58 L CB 0.953 42.692 42.059 -0.533 0.000 1.119 58 L HN 0.122 nan 8.230 nan 0.000 0.464 59 D N 1.106 121.390 120.400 -0.193 0.000 2.117 59 D HA -0.174 4.466 4.640 -0.000 0.000 0.197 59 D C 1.783 177.993 176.300 -0.150 0.000 0.987 59 D CA 1.620 55.525 54.000 -0.160 0.000 0.829 59 D CB 0.487 41.214 40.800 -0.122 0.000 0.961 59 D HN 0.565 nan 8.370 nan 0.000 0.460 60 S N -1.074 114.545 115.700 -0.136 0.000 2.383 60 S HA -0.164 4.306 4.470 -0.000 0.000 0.229 60 S C 1.820 176.380 174.600 -0.068 0.000 1.030 60 S CA 1.041 59.191 58.200 -0.083 0.000 1.002 60 S CB -0.353 62.797 63.200 -0.082 0.000 0.829 60 S HN 0.478 nan 8.310 nan 0.000 0.467 61 c N 2.147 120.669 118.600 -0.129 0.000 2.551 61 c HA 0.127 4.697 4.570 -0.000 0.000 0.284 61 c C 2.079 176.094 174.090 -0.125 0.000 1.329 61 c CA -0.459 55.807 56.329 -0.104 0.000 1.683 61 c CB -1.601 40.816 42.510 -0.154 0.000 1.730 61 c HN 0.670 nan 8.230 nan 0.000 0.591 62 K N 0.141 120.418 120.400 -0.205 0.000 2.360 62 K HA -0.073 4.247 4.320 -0.000 0.000 0.201 62 K C 0.882 177.233 176.600 -0.414 0.000 1.046 62 K CA 1.765 57.844 56.287 -0.346 0.000 0.945 62 K CB -0.422 31.779 32.500 -0.498 0.000 0.750 62 K HN 0.428 nan 8.250 nan 0.000 0.464 63 F N 0.837 120.764 119.950 -0.039 0.000 2.693 63 F HA 0.220 4.746 4.527 -0.000 0.000 0.303 63 F C 0.411 176.195 175.800 -0.026 0.000 1.097 63 F CA -1.058 56.926 58.000 -0.027 0.000 1.330 63 F CB 0.343 39.331 39.000 -0.019 0.000 1.067 63 F HN -0.028 nan 8.300 nan 0.000 0.565 64 L N 1.560 122.827 121.223 0.072 0.000 2.418 64 L HA 0.164 4.504 4.340 -0.000 0.000 0.274 64 L C 0.740 177.618 176.870 0.012 0.000 1.135 64 L CA 0.026 54.883 54.840 0.030 0.000 0.870 64 L CB 0.780 42.825 42.059 -0.024 0.000 1.154 64 L HN 0.097 nan 8.230 nan 0.000 0.462 65 V N 1.530 121.462 119.914 0.031 0.000 3.253 65 V HA 0.490 4.609 4.120 -0.000 0.000 0.320 65 V C 0.186 176.292 176.094 0.021 0.000 1.442 65 V CA -0.046 62.268 62.300 0.023 0.000 1.097 65 V CB 0.024 31.874 31.823 0.045 0.000 1.008 65 V HN 0.824 nan 8.190 nan 0.000 0.463 66 D N 0.029 120.440 120.400 0.019 0.000 2.837 66 D HA 0.242 4.882 4.640 -0.000 0.000 0.294 66 D C -0.700 175.603 176.300 0.005 0.000 1.158 66 D CA -0.874 53.140 54.000 0.024 0.000 1.073 66 D CB 1.838 42.665 40.800 0.046 0.000 1.419 66 D HN 0.163 nan 8.370 nan 0.000 0.584 67 N N 0.814 119.531 118.700 0.030 0.000 2.357 67 N HA -0.029 4.710 4.740 -0.000 0.000 0.257 67 N C -1.838 173.638 175.510 -0.056 0.000 1.250 67 N CA -0.510 52.553 53.050 0.022 0.000 0.862 67 N CB 1.210 39.776 38.487 0.132 0.000 1.066 67 N HN 0.110 nan 8.380 nan 0.000 0.468 68 P HA -0.095 nan 4.420 nan 0.000 0.221 68 P C 0.547 177.684 177.300 -0.272 0.000 1.145 68 P CA 1.058 63.877 63.100 -0.469 0.000 0.795 68 P CB 0.004 30.981 31.700 -1.206 0.000 0.775 69 Y N -0.345 119.967 120.300 0.021 0.000 2.569 69 Y HA -0.098 4.452 4.550 -0.000 0.000 0.293 69 Y C 2.223 178.178 175.900 0.091 0.000 1.144 69 Y CA 1.291 59.492 58.100 0.168 0.000 1.321 69 Y CB -1.600 37.023 38.460 0.272 0.000 0.982 69 Y HN 0.113 nan 8.280 nan 0.000 0.558 70 T N -2.770 111.893 114.554 0.183 0.000 3.107 70 T HA 0.037 4.387 4.350 -0.000 0.000 0.249 70 T C 0.413 175.160 174.700 0.079 0.000 1.096 70 T CA -0.137 62.042 62.100 0.132 0.000 1.012 70 T CB -0.140 68.793 68.868 0.108 0.000 0.977 70 T HN 0.203 nan 8.240 nan 0.000 0.527 71 E N 1.845 122.070 120.200 0.041 0.000 2.146 71 E HA 0.437 4.787 4.350 -0.000 0.000 0.282 71 E C -0.820 175.768 176.600 -0.020 0.000 0.989 71 E CA -0.478 55.935 56.400 0.021 0.000 0.799 71 E CB 0.978 30.681 29.700 0.005 0.000 1.088 71 E HN 0.262 nan 8.360 nan 0.000 0.397 72 S N 3.871 119.556 115.700 -0.025 0.000 2.586 72 S HA 0.422 4.892 4.470 -0.000 0.000 0.274 72 S C -0.804 173.765 174.600 -0.052 0.000 1.281 72 S CA -0.579 57.538 58.200 -0.138 0.000 1.035 72 S CB 0.202 63.398 63.200 -0.007 0.000 0.962 72 S HN 0.528 nan 8.310 nan 0.000 0.512 73 Y N -0.980 119.320 120.300 0.000 0.000 2.665 73 Y HA 0.817 5.367 4.550 -0.000 0.000 0.336 73 Y C -0.185 175.750 175.900 0.058 0.000 1.085 73 Y CA -1.672 56.441 58.100 0.020 0.000 1.096 73 Y CB 0.656 39.114 38.460 -0.003 0.000 1.301 73 Y HN 0.489 nan 8.280 nan 0.000 0.493 74 S N 1.048 116.959 115.700 0.352 0.000 2.451 74 S HA 0.702 5.172 4.470 -0.000 0.000 0.301 74 S C -1.428 173.380 174.600 0.346 0.000 1.116 74 S CA -0.361 58.000 58.200 0.269 0.000 1.093 74 S CB 0.028 63.318 63.200 0.149 0.000 1.017 74 S HN 0.902 nan 8.310 nan 0.000 0.482 75 Y N 1.881 122.273 120.300 0.153 0.000 2.638 75 Y HA 0.747 5.297 4.550 -0.000 0.000 0.335 75 Y C -1.185 174.759 175.900 0.073 0.000 1.155 75 Y CA -0.779 57.386 58.100 0.108 0.000 1.046 75 Y CB 1.020 39.579 38.460 0.165 0.000 1.303 75 Y HN 0.670 nan 8.280 nan 0.000 0.460 76 S N 1.637 117.029 115.700 -0.513 0.000 2.540 76 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 76 S C -1.513 172.877 174.600 -0.351 0.000 1.123 76 S CA -0.783 57.101 58.200 -0.527 0.000 0.907 76 S CB 1.108 64.189 63.200 -0.199 0.000 1.081 76 S HN 1.243 nan 8.310 nan 0.000 0.476 77 c N 2.613 121.049 118.600 -0.274 0.000 2.319 77 c HA 0.843 5.413 4.570 -0.000 0.000 0.335 77 c C -0.204 173.868 174.090 -0.029 0.000 1.274 77 c CA -0.081 56.222 56.329 -0.042 0.000 1.806 77 c CB 0.214 42.743 42.510 0.032 0.000 2.329 77 c HN 0.885 nan 8.230 nan 0.000 0.524 78 S N 5.792 121.493 115.700 0.002 0.000 2.664 78 S HA 0.342 4.812 4.470 -0.000 0.000 0.262 78 S C -0.191 174.414 174.600 0.008 0.000 1.229 78 S CA -0.410 57.789 58.200 -0.002 0.000 1.151 78 S CB 0.357 63.554 63.200 -0.006 0.000 1.054 78 S HN 1.017 nan 8.310 nan 0.000 0.483 79 N N 2.315 121.020 118.700 0.009 0.000 2.642 79 N HA -0.229 4.511 4.740 -0.000 0.000 0.269 79 N C 0.164 175.684 175.510 0.017 0.000 1.073 79 N CA 1.408 54.465 53.050 0.011 0.000 0.748 79 N CB -0.873 37.619 38.487 0.008 0.000 0.894 79 N HN 0.878 nan 8.380 nan 0.000 0.548 80 T N -1.400 113.168 114.554 0.024 0.000 8.650 80 T HA -0.303 4.046 4.350 -0.000 0.000 0.321 80 T C -0.047 174.671 174.700 0.031 0.000 2.013 80 T CA 2.044 64.161 62.100 0.028 0.000 3.192 80 T CB -0.612 68.269 68.868 0.022 0.000 2.061 80 T HN 0.820 nan 8.240 nan 0.000 1.035 81 E N 0.902 121.119 120.200 0.028 0.000 2.174 81 E HA 0.611 4.961 4.350 -0.000 0.000 0.282 81 E C -0.443 176.186 176.600 0.048 0.000 0.992 81 E CA -0.505 55.912 56.400 0.028 0.000 0.803 81 E CB 0.488 30.197 29.700 0.016 0.000 1.090 81 E HN 0.515 nan 8.360 nan 0.000 0.396 82 I N 3.858 124.464 120.570 0.060 0.000 2.353 82 I HA 0.295 4.465 4.170 -0.000 0.000 0.293 82 I C -0.272 175.892 176.117 0.078 0.000 0.992 82 I CA -0.248 61.120 61.300 0.113 0.000 1.268 82 I CB 1.792 39.855 38.000 0.105 0.000 1.387 82 I HN 0.470 nan 8.210 nan 0.000 0.478 83 T N 4.742 119.358 114.554 0.104 0.000 2.841 83 T HA 0.261 4.611 4.350 -0.000 0.000 0.285 83 T C -0.620 174.131 174.700 0.085 0.000 0.991 83 T CA -0.377 61.756 62.100 0.054 0.000 0.966 83 T CB 0.942 69.823 68.868 0.021 0.000 0.962 83 T HN 0.472 nan 8.240 nan 0.000 0.438 84 c N 4.141 122.756 118.600 0.025 0.000 2.566 84 c HA 0.214 4.784 4.570 -0.000 0.000 0.393 84 c C 1.236 175.343 174.090 0.027 0.000 1.309 84 c CA -0.797 55.538 56.329 0.009 0.000 1.801 84 c CB -1.484 40.968 42.510 -0.096 0.000 2.493 84 c HN 0.831 nan 8.230 nan 0.000 0.575 85 N N 2.211 120.948 118.700 0.063 0.000 2.454 85 N HA -0.016 4.724 4.740 -0.000 0.000 0.260 85 N C 1.058 176.587 175.510 0.032 0.000 1.218 85 N CA -0.160 52.916 53.050 0.043 0.000 0.904 85 N CB 0.614 39.134 38.487 0.055 0.000 1.065 85 N HN 0.655 nan 8.380 nan 0.000 0.462 86 S N 1.698 117.410 115.700 0.019 0.000 2.440 86 S HA -0.198 4.272 4.470 -0.000 0.000 0.240 86 S C 1.880 176.493 174.600 0.022 0.000 1.014 86 S CA 1.078 59.287 58.200 0.015 0.000 0.980 86 S CB -0.092 63.114 63.200 0.010 0.000 0.775 86 S HN 0.647 nan 8.310 nan 0.000 0.499 87 K N 1.162 121.579 120.400 0.029 0.000 2.148 87 K HA -0.026 4.294 4.320 -0.000 0.000 0.204 87 K C 0.145 176.769 176.600 0.040 0.000 1.050 87 K CA 0.594 56.900 56.287 0.032 0.000 0.942 87 K CB -0.493 32.028 32.500 0.035 0.000 0.724 87 K HN 0.136 nan 8.250 nan 0.000 0.446 88 N N 2.940 121.670 118.700 0.051 0.000 2.131 88 N HA -0.085 4.655 4.740 -0.000 0.000 0.276 88 N C -0.165 175.375 175.510 0.050 0.000 1.295 88 N CA 0.563 53.650 53.050 0.062 0.000 0.818 88 N CB 0.080 38.603 38.487 0.062 0.000 1.049 88 N HN 0.258 nan 8.380 nan 0.000 0.484 89 N N 0.923 119.655 118.700 0.054 0.000 2.263 89 N HA 0.085 4.825 4.740 -0.000 0.000 0.239 89 N C 1.166 176.705 175.510 0.049 0.000 1.317 89 N CA -0.082 52.996 53.050 0.046 0.000 0.909 89 N CB 0.167 38.681 38.487 0.044 0.000 1.171 89 N HN 0.565 nan 8.380 nan 0.000 0.492 90 A N -0.029 122.817 122.820 0.043 0.000 1.877 90 A HA -0.151 4.169 4.320 -0.000 0.000 0.216 90 A C 2.496 180.115 177.584 0.057 0.000 1.186 90 A CA 1.540 53.602 52.037 0.042 0.000 0.620 90 A CB -1.120 17.891 19.000 0.019 0.000 0.822 90 A HN 0.754 nan 8.150 nan 0.000 0.443 91 c N -0.422 118.202 118.600 0.042 0.000 2.453 91 c HA -0.076 4.493 4.570 -0.000 0.000 0.277 91 c C 2.657 176.797 174.090 0.083 0.000 1.262 91 c CA 1.644 57.997 56.329 0.039 0.000 1.718 91 c CB -1.256 41.264 42.510 0.017 0.000 2.031 91 c HN 0.668 nan 8.230 nan 0.000 0.480 92 E N 1.174 121.426 120.200 0.087 0.000 2.130 92 E HA -0.111 4.239 4.350 -0.000 0.000 0.196 92 E C 2.248 178.893 176.600 0.075 0.000 0.998 92 E CA 1.744 58.218 56.400 0.123 0.000 0.806 92 E CB -0.512 29.271 29.700 0.139 0.000 0.738 92 E HN 0.754 nan 8.360 nan 0.000 0.459 93 A N -0.137 122.718 122.820 0.058 0.000 1.930 93 A HA -0.069 4.251 4.320 -0.000 0.000 0.215 93 A C 2.061 179.628 177.584 -0.029 0.000 1.176 93 A CA 0.858 52.895 52.037 0.000 0.000 0.632 93 A CB -0.702 18.311 19.000 0.021 0.000 0.819 93 A HN 0.316 nan 8.150 nan 0.000 0.445 94 F N 0.544 120.437 119.950 -0.095 0.000 2.134 94 F HA -0.130 4.397 4.527 -0.000 0.000 0.299 94 F C 1.845 177.559 175.800 -0.143 0.000 1.097 94 F CA 1.789 59.724 58.000 -0.108 0.000 1.264 94 F CB -0.093 38.852 39.000 -0.091 0.000 1.001 94 F HN 0.167 nan 8.300 nan 0.000 0.479 95 I N -1.135 119.452 120.570 0.028 0.000 2.500 95 I HA -0.235 3.935 4.170 -0.000 0.000 0.252 95 I C 2.668 178.630 176.117 -0.259 0.000 1.142 95 I CA 0.765 62.016 61.300 -0.081 0.000 1.451 95 I CB -0.541 37.436 38.000 -0.039 0.000 1.093 95 I HN 0.354 nan 8.210 nan 0.000 0.430 96 c N 1.232 119.544 118.600 -0.481 0.000 2.435 96 c HA -0.111 4.459 4.570 -0.000 0.000 0.279 96 c C 2.684 176.424 174.090 -0.584 0.000 1.321 96 c CA 1.114 56.809 56.329 -1.057 0.000 1.752 96 c CB -1.232 40.644 42.510 -1.058 0.000 1.959 96 c HN 0.489 nan 8.230 nan 0.000 0.500 97 N N 0.296 118.748 118.700 -0.413 0.000 2.142 97 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 97 N C 1.789 177.079 175.510 -0.367 0.000 1.023 97 N CA 1.754 54.591 53.050 -0.356 0.000 0.852 97 N CB -0.797 37.479 38.487 -0.351 0.000 0.998 97 N HN 0.583 nan 8.380 nan 0.000 0.424 98 c N 1.216 119.565 118.600 -0.418 0.000 2.388 98 c HA -0.145 4.425 4.570 -0.000 0.000 0.277 98 c C 2.300 176.245 174.090 -0.242 0.000 1.210 98 c CA 0.642 56.758 56.329 -0.356 0.000 1.743 98 c CB -0.926 41.400 42.510 -0.307 0.000 2.047 98 c HN 0.452 nan 8.230 nan 0.000 0.458 99 D N -0.157 120.099 120.400 -0.239 0.000 2.097 99 D HA -0.133 4.507 4.640 -0.000 0.000 0.195 99 D C 2.314 178.443 176.300 -0.285 0.000 0.989 99 D CA 1.077 54.864 54.000 -0.354 0.000 0.827 99 D CB -0.594 40.067 40.800 -0.233 0.000 0.966 99 D HN 0.498 nan 8.370 nan 0.000 0.456 100 R N 0.672 121.012 120.500 -0.267 0.000 2.091 100 R HA -0.128 4.212 4.340 -0.000 0.000 0.238 100 R C 1.634 177.823 176.300 -0.185 0.000 1.136 100 R CA 1.266 57.245 56.100 -0.201 0.000 0.959 100 R CB -0.057 30.129 30.300 -0.190 0.000 0.856 100 R HN 0.101 nan 8.270 nan 0.000 0.437 101 N N 0.654 119.234 118.700 -0.199 0.000 2.188 101 N HA -0.122 4.618 4.740 -0.000 0.000 0.184 101 N C 1.623 177.015 175.510 -0.196 0.000 1.018 101 N CA 1.431 54.380 53.050 -0.169 0.000 0.858 101 N CB -0.298 38.092 38.487 -0.162 0.000 0.989 101 N HN 0.342 nan 8.380 nan 0.000 0.426 102 A N 1.032 123.694 122.820 -0.264 0.000 1.930 102 A HA 0.054 4.374 4.320 -0.000 0.000 0.217 102 A C 2.380 179.547 177.584 -0.695 0.000 1.175 102 A CA 1.728 53.505 52.037 -0.434 0.000 0.627 102 A CB -0.689 17.987 19.000 -0.541 0.000 0.815 102 A HN 0.303 nan 8.150 nan 0.000 0.443 103 A N 0.152 122.694 122.820 -0.462 0.000 1.865 103 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 103 A C 2.100 179.555 177.584 -0.216 0.000 1.191 103 A CA 1.654 53.463 52.037 -0.379 0.000 0.623 103 A CB -0.658 18.241 19.000 -0.169 0.000 0.826 103 A HN 0.484 nan 8.150 nan 0.000 0.444 104 I N -1.002 119.482 120.570 -0.145 0.000 2.286 104 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 104 I C 2.666 178.766 176.117 -0.029 0.000 1.115 104 I CA 1.119 62.381 61.300 -0.064 0.000 1.392 104 I CB -0.421 37.545 38.000 -0.057 0.000 1.065 104 I HN 0.551 nan 8.210 nan 0.000 0.418 105 c N 0.782 119.347 118.600 -0.059 0.000 2.413 105 c HA -0.220 4.350 4.570 -0.000 0.000 0.277 105 c C 2.842 177.035 174.090 0.171 0.000 1.228 105 c CA 0.707 57.056 56.329 0.033 0.000 1.731 105 c CB -1.020 41.503 42.510 0.021 0.000 2.042 105 c HN 0.438 nan 8.230 nan 0.000 0.468 106 F N 2.262 122.134 119.950 -0.130 0.000 2.091 106 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 106 F C 2.914 178.693 175.800 -0.034 0.000 1.103 106 F CA 1.909 59.797 58.000 -0.187 0.000 1.228 106 F CB -1.652 37.006 39.000 -0.570 0.000 0.984 106 F HN 0.423 nan 8.300 nan 0.000 0.477 107 S N -0.570 115.231 115.700 0.167 0.000 2.447 107 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 107 S C 1.726 176.390 174.600 0.106 0.000 1.006 107 S CA 1.026 59.302 58.200 0.127 0.000 0.957 107 S CB -0.340 62.904 63.200 0.073 0.000 0.773 107 S HN 0.352 nan 8.310 nan 0.000 0.507 108 K N 1.136 121.593 120.400 0.096 0.000 2.334 108 K HA 0.463 4.783 4.320 -0.000 0.000 0.195 108 K C 0.810 177.463 176.600 0.088 0.000 1.045 108 K CA 0.503 56.836 56.287 0.076 0.000 1.004 108 K CB 0.193 32.725 32.500 0.053 0.000 0.837 108 K HN 0.469 nan 8.250 nan 0.000 0.510 109 A N 2.163 125.050 122.820 0.112 0.000 2.304 109 A HA 0.408 4.728 4.320 -0.000 0.000 0.271 109 A C -2.401 175.253 177.584 0.117 0.000 1.091 109 A CA -1.340 50.761 52.037 0.105 0.000 0.812 109 A CB -0.113 18.952 19.000 0.108 0.000 1.056 109 A HN -0.062 nan 8.150 nan 0.000 0.489 110 P HA 0.190 nan 4.420 nan 0.000 0.275 110 P C -1.206 176.186 177.300 0.154 0.000 1.227 110 P CA 0.221 63.395 63.100 0.122 0.000 0.781 110 P CB 0.193 31.951 31.700 0.098 0.000 0.906 111 Y N 3.123 123.441 120.300 0.030 0.000 2.425 111 Y HA 0.227 4.777 4.550 -0.000 0.000 0.347 111 Y C 0.067 176.019 175.900 0.087 0.000 0.976 111 Y CA -0.214 57.887 58.100 0.003 0.000 1.190 111 Y CB 0.312 38.726 38.460 -0.077 0.000 1.136 111 Y HN 0.275 nan 8.280 nan 0.000 0.517 112 N N 7.226 125.858 118.700 -0.114 0.000 2.546 112 N HA 0.106 4.846 4.740 -0.000 0.000 0.238 112 N C 0.542 175.883 175.510 -0.283 0.000 0.984 112 N CA -0.282 52.688 53.050 -0.134 0.000 0.935 112 N CB 1.598 40.006 38.487 -0.132 0.000 1.122 112 N HN 0.734 nan 8.380 nan 0.000 0.510 113 K N 1.176 121.468 120.400 -0.180 0.000 2.127 113 K HA -0.206 4.114 4.320 -0.000 0.000 0.208 113 K C 1.670 178.163 176.600 -0.178 0.000 1.047 113 K CA 1.322 57.551 56.287 -0.097 0.000 0.927 113 K CB 0.224 32.738 32.500 0.024 0.000 0.716 113 K HN 0.564 nan 8.250 nan 0.000 0.450 114 E N 0.148 120.186 120.200 -0.269 0.000 2.478 114 E HA -0.190 4.160 4.350 -0.000 0.000 0.198 114 E C 0.806 177.211 176.600 -0.324 0.000 1.046 114 E CA 1.172 57.403 56.400 -0.281 0.000 0.870 114 E CB -0.077 29.433 29.700 -0.316 0.000 0.818 114 E HN 0.462 nan 8.360 nan 0.000 0.527 115 H N 0.648 119.491 119.070 -0.379 0.000 2.539 115 H HA 0.268 4.824 4.556 -0.000 0.000 0.269 115 H C 0.356 175.220 175.328 -0.774 0.000 0.980 115 H CA 0.006 55.690 56.048 -0.608 0.000 1.152 115 H CB 0.359 29.639 29.762 -0.804 0.000 1.407 115 H HN 0.017 nan 8.280 nan 0.000 0.564 116 K N 1.594 121.739 120.400 -0.425 0.000 2.270 116 K HA -0.007 4.313 4.320 -0.000 0.000 0.276 116 K C 0.402 176.940 176.600 -0.103 0.000 1.023 116 K CA -0.159 55.997 56.287 -0.218 0.000 0.955 116 K CB 0.642 33.151 32.500 0.015 0.000 0.975 116 K HN 0.364 nan 8.250 nan 0.000 0.471 117 N N 2.418 121.093 118.700 -0.041 0.000 2.708 117 N HA -0.217 4.523 4.740 -0.000 0.000 0.255 117 N C -1.103 174.401 175.510 -0.010 0.000 1.046 117 N CA -0.216 52.830 53.050 -0.006 0.000 0.715 117 N CB -0.415 38.076 38.487 0.006 0.000 0.895 117 N HN 0.224 nan 8.380 nan 0.000 0.545 118 L N 1.367 122.580 121.223 -0.016 0.000 2.418 118 L HA 0.196 4.536 4.340 -0.000 0.000 0.265 118 L C 0.830 177.732 176.870 0.053 0.000 1.143 118 L CA 0.240 55.099 54.840 0.031 0.000 0.809 118 L CB 0.794 42.867 42.059 0.025 0.000 1.124 118 L HN 0.162 nan 8.230 nan 0.000 0.456 119 D N 0.643 121.102 120.400 0.098 0.000 2.441 119 D HA -0.029 4.611 4.640 -0.000 0.000 0.243 119 D C 1.184 177.489 176.300 0.009 0.000 1.257 119 D CA 0.290 54.306 54.000 0.027 0.000 1.027 119 D CB 0.571 41.358 40.800 -0.021 0.000 1.084 119 D HN 0.680 nan 8.370 nan 0.000 0.514 120 T N 0.901 115.454 114.554 -0.002 0.000 3.007 120 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 120 T C 1.570 176.240 174.700 -0.049 0.000 1.107 120 T CA 0.672 62.764 62.100 -0.012 0.000 1.118 120 T CB 0.125 68.976 68.868 -0.028 0.000 0.889 120 T HN 0.055 nan 8.240 nan 0.000 0.506 121 K N 0.785 121.140 120.400 -0.076 0.000 2.228 121 K HA 0.241 4.561 4.320 -0.000 0.000 0.202 121 K C 2.267 178.775 176.600 -0.153 0.000 1.051 121 K CA 0.533 56.764 56.287 -0.092 0.000 0.960 121 K CB -0.009 32.445 32.500 -0.077 0.000 0.743 121 K HN 0.208 nan 8.250 nan 0.000 0.458 122 K N -0.878 119.356 120.400 -0.276 0.000 2.356 122 K HA 0.049 4.369 4.320 -0.000 0.000 0.195 122 K C 0.273 176.553 176.600 -0.533 0.000 1.037 122 K CA 0.807 56.787 56.287 -0.512 0.000 1.014 122 K CB 0.452 32.429 32.500 -0.872 0.000 0.815 122 K HN 0.128 nan 8.250 nan 0.000 0.507 123 Y N -1.622 118.661 120.300 -0.028 0.000 2.563 123 Y HA 0.182 4.732 4.550 -0.000 0.000 0.250 123 Y C 0.551 176.431 175.900 -0.033 0.000 1.126 123 Y CA -0.861 57.222 58.100 -0.029 0.000 1.231 123 Y CB 0.244 38.685 38.460 -0.032 0.000 1.288 123 Y HN -0.112 nan 8.280 nan 0.000 0.537 124 c N 0.000 118.642 118.600 0.069 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.340 56.329 0.019 0.000 1.963 124 c CB 0.000 42.483 42.510 -0.045 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568