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 1fx9_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 0.000 177.619 177.584 0.058 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 2 L N 2.165 123.576 121.223 0.314 0.000 2.043 2 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 2 L C 2.297 179.274 176.870 0.179 0.000 1.075 2 L CA 3.301 58.314 54.840 0.289 0.000 0.752 2 L CB -0.415 41.682 42.059 0.064 0.000 0.891 2 L HN 0.981 nan 8.230 nan 0.000 0.432 3 W N -0.554 120.811 121.300 0.107 0.000 2.425 3 W HA -0.139 4.520 4.660 -0.000 0.000 0.277 3 W C 1.823 178.396 176.519 0.090 0.000 1.231 3 W CA 0.849 58.237 57.345 0.071 0.000 1.248 3 W CB -1.292 28.195 29.460 0.045 0.000 1.117 3 W HN 0.369 nan 8.180 nan 0.000 0.568 4 Q N 0.255 119.450 119.800 -1.009 0.000 2.046 4 Q HA -0.188 4.152 4.340 -0.000 0.000 0.200 4 Q C 2.245 178.106 176.000 -0.230 0.000 0.975 4 Q CA 1.839 57.093 55.803 -0.915 0.000 0.836 4 Q CB -0.880 27.182 28.738 -1.127 0.000 0.896 4 Q HN 0.161 nan 8.270 nan 0.000 0.428 5 F N 2.168 122.019 119.950 -0.166 0.000 2.154 5 F HA -0.213 4.314 4.527 -0.000 0.000 0.301 5 F C 2.310 178.072 175.800 -0.062 0.000 1.087 5 F CA 1.640 59.609 58.000 -0.052 0.000 1.274 5 F CB -0.305 38.769 39.000 0.124 0.000 1.009 5 F HN -0.088 nan 8.300 nan 0.000 0.485 6 R N -0.469 119.979 120.500 -0.086 0.000 2.096 6 R HA -0.143 4.197 4.340 -0.000 0.000 0.235 6 R C 2.530 178.803 176.300 -0.046 0.000 1.127 6 R CA 1.528 57.558 56.100 -0.117 0.000 0.968 6 R CB -0.665 29.646 30.300 0.019 0.000 0.861 6 R HN 0.325 nan 8.270 nan 0.000 0.440 7 S N -0.125 115.578 115.700 0.005 0.000 2.402 7 S HA -0.083 4.387 4.470 -0.000 0.000 0.229 7 S C 1.964 176.606 174.600 0.070 0.000 1.021 7 S CA 0.985 59.235 58.200 0.084 0.000 0.974 7 S CB -0.048 63.243 63.200 0.151 0.000 0.800 7 S HN 0.365 nan 8.310 nan 0.000 0.484 8 M N 0.552 120.099 119.600 -0.089 0.000 2.099 8 M HA -0.041 4.439 4.480 -0.000 0.000 0.262 8 M C 2.025 178.294 176.300 -0.052 0.000 1.067 8 M CA 1.467 56.682 55.300 -0.142 0.000 1.124 8 M CB -0.592 31.855 32.600 -0.255 0.000 1.353 8 M HN 0.383 nan 8.290 nan 0.000 0.410 9 I N 0.027 120.530 120.570 -0.113 0.000 2.163 9 I HA -0.334 3.835 4.170 -0.000 0.000 0.243 9 I C 2.410 178.532 176.117 0.008 0.000 1.085 9 I CA 1.449 62.704 61.300 -0.075 0.000 1.347 9 I CB -0.570 37.363 38.000 -0.112 0.000 1.044 9 I HN 0.279 nan 8.210 nan 0.000 0.408 10 K N 0.113 120.521 120.400 0.012 0.000 2.074 10 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 10 K C 2.342 178.964 176.600 0.037 0.000 1.048 10 K CA 1.885 58.183 56.287 0.019 0.000 0.926 10 K CB -0.495 32.017 32.500 0.021 0.000 0.713 10 K HN 0.456 nan 8.250 nan 0.000 0.444 11 c N 0.548 119.191 118.600 0.071 0.000 2.359 11 c HA -0.245 4.325 4.570 -0.000 0.000 0.277 11 c C 2.846 176.968 174.090 0.054 0.000 1.192 11 c CA 1.805 58.187 56.329 0.088 0.000 1.759 11 c CB -0.937 41.670 42.510 0.162 0.000 2.038 11 c HN 0.593 nan 8.230 nan 0.000 0.448 12 A N -0.712 122.134 122.820 0.043 0.000 1.968 12 A HA 0.209 4.529 4.320 -0.000 0.000 0.217 12 A C 1.209 178.812 177.584 0.032 0.000 1.169 12 A CA 1.324 53.380 52.037 0.031 0.000 0.638 12 A CB -0.372 18.637 19.000 0.014 0.000 0.812 12 A HN 0.703 nan 8.150 nan 0.000 0.446 13 I N -0.448 120.144 120.570 0.037 0.000 2.905 13 I HA 0.186 4.356 4.170 -0.000 0.000 0.297 13 I C -2.111 174.011 176.117 0.009 0.000 1.358 13 I CA -1.684 59.639 61.300 0.039 0.000 0.975 13 I CB 1.428 39.480 38.000 0.086 0.000 1.857 13 I HN -0.009 nan 8.210 nan 0.000 0.612 14 P HA -0.222 nan 4.420 nan 0.000 0.218 14 P C 1.411 178.683 177.300 -0.048 0.000 1.165 14 P CA 1.485 64.578 63.100 -0.012 0.000 0.922 14 P CB 0.142 31.838 31.700 -0.006 0.000 0.794 15 G N -1.094 107.671 108.800 -0.058 0.000 3.474 15 G HA2 0.206 4.166 3.960 -0.000 0.000 0.269 15 G HA3 0.206 4.166 3.960 -0.000 0.000 0.269 15 G C 0.048 174.829 174.900 -0.197 0.000 1.339 15 G CA -0.039 44.996 45.100 -0.108 0.000 1.258 15 G HN 0.348 nan 8.290 nan 0.000 0.560 16 S N -0.647 114.937 115.700 -0.195 0.000 2.672 16 S HA 0.435 4.905 4.470 -0.000 0.000 0.276 16 S C -0.264 174.075 174.600 -0.435 0.000 1.207 16 S CA -0.825 57.248 58.200 -0.212 0.000 1.002 16 S CB 1.262 64.438 63.200 -0.040 0.000 0.998 16 S HN 0.357 nan 8.310 nan 0.000 0.542 17 H N 1.023 120.015 119.070 -0.129 0.000 2.539 17 H HA 0.267 4.823 4.556 -0.000 0.000 0.247 17 H C -2.189 173.048 175.328 -0.152 0.000 1.363 17 H CA -1.705 54.275 56.048 -0.114 0.000 1.371 17 H CB 0.644 30.334 29.762 -0.120 0.000 1.438 17 H HN 0.476 nan 8.280 nan 0.000 0.523 18 P HA -0.196 nan 4.420 nan 0.000 0.215 18 P C 1.760 179.096 177.300 0.059 0.000 1.157 18 P CA 0.707 63.872 63.100 0.107 0.000 0.874 18 P CB 0.493 32.250 31.700 0.096 0.000 0.790 19 L N -1.652 119.593 121.223 0.038 0.000 2.056 19 L HA -0.061 4.279 4.340 -0.000 0.000 0.207 19 L C 2.468 179.339 176.870 0.002 0.000 1.078 19 L CA 1.857 56.717 54.840 0.034 0.000 0.749 19 L CB -1.719 40.361 42.059 0.035 0.000 0.901 19 L HN 0.085 nan 8.230 nan 0.000 0.433 20 M N -0.725 118.860 119.600 -0.025 0.000 2.175 20 M HA -0.197 4.283 4.480 -0.000 0.000 0.264 20 M C 1.524 177.755 176.300 -0.116 0.000 1.063 20 M CA 1.660 56.925 55.300 -0.057 0.000 1.119 20 M CB 0.006 32.561 32.600 -0.075 0.000 1.377 20 M HN 0.181 nan 8.290 nan 0.000 0.415 21 D N -0.626 119.596 120.400 -0.297 0.000 2.201 21 D HA -0.015 4.625 4.640 -0.000 0.000 0.209 21 D C 1.300 177.296 176.300 -0.507 0.000 0.961 21 D CA 1.317 54.945 54.000 -0.621 0.000 0.861 21 D CB -0.007 39.976 40.800 -1.361 0.000 0.997 21 D HN 0.386 nan 8.370 nan 0.000 0.486 22 F N 0.104 120.035 119.950 -0.031 0.000 2.724 22 F HA 0.155 4.681 4.527 -0.000 0.000 0.306 22 F C 0.861 176.662 175.800 0.002 0.000 1.100 22 F CA -0.572 57.363 58.000 -0.109 0.000 1.255 22 F CB -0.022 38.780 39.000 -0.331 0.000 1.072 22 F HN -0.197 nan 8.300 nan 0.000 0.589 23 N N 1.543 120.340 118.700 0.162 0.000 2.469 23 N HA 0.090 4.829 4.740 -0.000 0.000 0.239 23 N C -0.922 174.661 175.510 0.123 0.000 1.053 23 N CA 0.338 53.471 53.050 0.138 0.000 0.937 23 N CB -0.259 38.285 38.487 0.094 0.000 1.163 23 N HN 0.339 nan 8.380 nan 0.000 0.509 24 N N 2.146 120.932 118.700 0.144 0.000 3.222 24 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 24 N C -2.071 173.535 175.510 0.159 0.000 1.091 24 N CA 0.088 53.208 53.050 0.118 0.000 0.670 24 N CB -1.384 37.148 38.487 0.075 0.000 1.076 24 N HN 0.572 nan 8.380 nan 0.000 0.577 25 Y N 0.954 121.284 120.300 0.051 0.000 2.425 25 Y HA 0.628 5.178 4.550 0.000 0.000 0.344 25 Y C 0.981 176.899 175.900 0.030 0.000 0.969 25 Y CA 0.952 59.065 58.100 0.022 0.000 1.052 25 Y CB 1.281 39.754 38.460 0.023 0.000 1.215 25 Y HN 0.387 nan 8.280 nan 0.000 0.451 26 G N 2.621 111.238 108.800 -0.305 0.000 2.578 26 G HA2 -0.325 3.634 3.960 -0.000 0.000 0.275 26 G HA3 -0.325 3.634 3.960 -0.000 0.000 0.275 26 G C 0.626 175.518 174.900 -0.014 0.000 1.271 26 G CA 0.070 45.072 45.100 -0.165 0.000 0.941 26 G HN 0.942 nan 8.290 nan 0.000 0.564 27 c N -1.398 117.233 118.600 0.052 0.000 2.780 27 c HA 0.444 5.014 4.570 -0.000 0.000 0.267 27 c C 1.748 175.709 174.090 -0.215 0.000 1.266 27 c CA 1.229 57.527 56.329 -0.050 0.000 1.709 27 c CB -1.005 41.492 42.510 -0.022 0.000 1.975 27 c HN 0.494 nan 8.230 nan 0.000 0.582 28 Y N -1.873 118.481 120.300 0.091 0.000 2.448 28 Y HA 0.249 4.799 4.550 -0.000 0.000 0.257 28 Y C 1.100 177.095 175.900 0.158 0.000 1.089 28 Y CA -0.325 57.845 58.100 0.116 0.000 1.245 28 Y CB 0.073 38.597 38.460 0.107 0.000 1.282 28 Y HN 0.087 nan 8.280 nan 0.000 0.529 29 c N 2.384 121.166 118.600 0.303 0.000 2.192 29 c HA 0.761 5.331 4.570 -0.000 0.000 0.337 29 c C 0.899 175.122 174.090 0.222 0.000 1.103 29 c CA -0.215 56.280 56.329 0.277 0.000 1.581 29 c CB -1.180 41.494 42.510 0.274 0.000 2.070 29 c HN 0.665 nan 8.230 nan 0.000 0.485 30 G N 2.787 111.712 108.800 0.208 0.000 2.348 30 G HA2 0.256 4.215 3.960 -0.000 0.000 0.606 30 G HA3 0.256 4.215 3.960 -0.000 0.000 0.606 30 G C -1.163 173.826 174.900 0.147 0.000 1.466 30 G CA -1.076 44.120 45.100 0.159 0.000 0.950 30 G HN 0.677 nan 8.290 nan 0.000 0.657 31 L N 1.668 122.970 121.223 0.132 0.000 2.615 31 L HA 0.520 4.860 4.340 -0.000 0.000 0.271 31 L C 1.053 177.979 176.870 0.094 0.000 1.183 31 L CA 2.473 57.395 54.840 0.137 0.000 0.933 31 L CB -0.165 41.968 42.059 0.122 0.000 1.199 31 L HN 2.598 nan 8.230 nan 0.000 0.487 32 G N 2.466 111.322 108.800 0.093 0.000 2.423 32 G HA2 0.507 4.467 3.960 -0.000 0.000 0.684 32 G HA3 0.507 4.467 3.960 -0.000 0.000 0.684 32 G C -0.442 174.439 174.900 -0.032 0.000 1.309 32 G CA -0.336 44.782 45.100 0.029 0.000 0.950 32 G HN 1.838 nan 8.290 nan 0.000 0.587 33 G N -1.240 107.458 108.800 -0.170 0.000 2.046 33 G HA2 0.726 4.686 3.960 -0.000 0.000 0.245 33 G HA3 0.726 4.686 3.960 -0.000 0.000 0.245 33 G C -0.471 174.100 174.900 -0.549 0.000 1.723 33 G CA 0.977 45.753 45.100 -0.540 0.000 0.909 33 G HN 2.688 nan 8.290 nan 0.000 0.737 34 S N 0.305 115.481 115.700 -0.874 0.000 2.655 34 S HA 1.015 5.485 4.470 -0.000 0.000 0.266 34 S C 0.581 175.100 174.600 -0.134 0.000 1.149 34 S CA 0.236 58.269 58.200 -0.278 0.000 0.818 34 S CB 1.168 64.299 63.200 -0.114 0.000 1.130 34 S HN 2.909 nan 8.310 nan 0.000 0.476 35 G N 0.343 109.204 108.800 0.102 0.000 2.698 35 G HA2 0.025 3.984 3.960 -0.000 0.000 0.233 35 G HA3 0.025 3.984 3.960 -0.000 0.000 0.233 35 G C -0.379 174.690 174.900 0.281 0.000 1.352 35 G CA -0.288 44.898 45.100 0.144 0.000 0.879 35 G HN 1.562 nan 8.290 nan 0.000 0.567 36 T N 3.447 118.115 114.554 0.189 0.000 2.817 36 T HA 0.563 4.912 4.350 -0.000 0.000 0.293 36 T C -2.012 172.789 174.700 0.167 0.000 0.964 36 T CA -0.368 61.818 62.100 0.144 0.000 1.085 36 T CB 1.484 70.393 68.868 0.067 0.000 0.921 36 T HN 0.546 nan 8.240 nan 0.000 0.502 37 P HA 0.032 nan 4.420 nan 0.000 0.267 37 P C 1.002 178.298 177.300 -0.006 0.000 1.200 37 P CA -0.293 62.859 63.100 0.087 0.000 0.772 37 P CB 0.440 32.118 31.700 -0.038 0.000 0.855 38 V N -1.541 118.318 119.914 -0.091 0.000 3.590 38 V HA 0.186 4.306 4.120 -0.000 0.000 0.265 38 V C 0.138 176.028 176.094 -0.339 0.000 1.239 38 V CA 1.015 63.140 62.300 -0.290 0.000 1.117 38 V CB -0.806 30.672 31.823 -0.575 0.000 0.818 38 V HN 0.625 nan 8.190 nan 0.000 0.451 39 D N -2.164 118.140 120.400 -0.159 0.000 2.779 39 D HA 0.119 4.759 4.640 -0.000 0.000 0.331 39 D C 0.816 177.140 176.300 0.040 0.000 1.331 39 D CA -0.045 53.936 54.000 -0.032 0.000 0.866 39 D CB 0.856 41.679 40.800 0.038 0.000 1.409 39 D HN -0.049 nan 8.370 nan 0.000 0.486 40 E N -0.938 119.301 120.200 0.064 0.000 2.085 40 E HA -0.181 4.168 4.350 -0.000 0.000 0.194 40 E C 1.817 178.470 176.600 0.088 0.000 0.994 40 E CA 0.995 57.432 56.400 0.063 0.000 0.801 40 E CB 0.018 29.755 29.700 0.063 0.000 0.743 40 E HN 0.362 nan 8.360 nan 0.000 0.453 41 L N 1.622 122.916 121.223 0.118 0.000 2.017 41 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 41 L C 1.941 178.893 176.870 0.136 0.000 1.073 41 L CA 2.198 57.093 54.840 0.092 0.000 0.745 41 L CB -0.729 41.309 42.059 -0.034 0.000 0.894 41 L HN 0.096 nan 8.230 nan 0.000 0.432 42 D N -0.464 120.071 120.400 0.224 0.000 2.158 42 D HA -0.216 4.423 4.640 -0.000 0.000 0.197 42 D C 2.308 178.681 176.300 0.122 0.000 0.995 42 D CA 1.257 55.391 54.000 0.224 0.000 0.846 42 D CB 0.003 40.900 40.800 0.160 0.000 0.941 42 D HN 0.318 nan 8.370 nan 0.000 0.456 43 R N -0.703 119.831 120.500 0.057 0.000 2.148 43 R HA -0.029 4.311 4.340 -0.000 0.000 0.227 43 R C 2.491 178.803 176.300 0.021 0.000 1.103 43 R CA 0.760 56.851 56.100 -0.014 0.000 0.983 43 R CB -0.338 29.949 30.300 -0.022 0.000 0.874 43 R HN 0.299 nan 8.270 nan 0.000 0.451 44 c N -0.537 118.123 118.600 0.099 0.000 2.411 44 c HA -0.143 4.426 4.570 -0.000 0.000 0.279 44 c C 2.757 176.950 174.090 0.172 0.000 1.288 44 c CA 0.278 56.690 56.329 0.139 0.000 1.764 44 c CB -0.777 41.912 42.510 0.298 0.000 1.974 44 c HN 0.617 nan 8.230 nan 0.000 0.498 45 c N 0.079 118.818 118.600 0.232 0.000 2.505 45 c HA -0.063 4.507 4.570 -0.000 0.000 0.279 45 c C 2.709 176.904 174.090 0.176 0.000 1.316 45 c CA 0.968 57.464 56.329 0.279 0.000 1.720 45 c CB -1.276 41.434 42.510 0.334 0.000 2.050 45 c HN 0.696 nan 8.230 nan 0.000 0.493 46 E N 0.730 120.935 120.200 0.009 0.000 2.153 46 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 46 E C 1.750 178.292 176.600 -0.097 0.000 0.988 46 E CA 1.600 57.876 56.400 -0.207 0.000 0.811 46 E CB -0.122 29.124 29.700 -0.757 0.000 0.746 46 E HN 0.537 nan 8.360 nan 0.000 0.466 47 T N 0.427 114.942 114.554 -0.066 0.000 2.708 47 T HA -0.191 4.159 4.350 -0.000 0.000 0.266 47 T C 1.641 176.296 174.700 -0.075 0.000 1.037 47 T CA 1.352 63.412 62.100 -0.067 0.000 1.146 47 T CB -0.505 68.325 68.868 -0.063 0.000 0.865 47 T HN 0.371 nan 8.240 nan 0.000 0.435 48 H N 1.186 120.155 119.070 -0.167 0.000 2.387 48 H HA -0.111 4.445 4.556 -0.000 0.000 0.299 48 H C 1.657 176.808 175.328 -0.295 0.000 1.099 48 H CA 1.596 57.459 56.048 -0.308 0.000 1.315 48 H CB -0.095 29.444 29.762 -0.371 0.000 1.380 48 H HN 0.264 nan 8.280 nan 0.000 0.513 49 D N 0.186 120.564 120.400 -0.038 0.000 2.144 49 D HA -0.123 4.517 4.640 -0.000 0.000 0.199 49 D C 1.914 178.209 176.300 -0.008 0.000 0.984 49 D CA 0.687 54.690 54.000 0.006 0.000 0.834 49 D CB -0.219 40.679 40.800 0.164 0.000 0.955 49 D HN 0.435 nan 8.370 nan 0.000 0.465 50 N N 0.322 119.007 118.700 -0.026 0.000 2.106 50 N HA -0.124 4.616 4.740 -0.000 0.000 0.188 50 N C 2.007 177.518 175.510 0.001 0.000 1.029 50 N CA 0.498 53.544 53.050 -0.006 0.000 0.848 50 N CB -1.093 37.380 38.487 -0.023 0.000 1.007 50 N HN 0.208 nan 8.380 nan 0.000 0.423 51 c N 0.681 119.239 118.600 -0.070 0.000 2.385 51 c HA -0.184 4.385 4.570 -0.000 0.000 0.275 51 c C 2.465 176.630 174.090 0.125 0.000 1.207 51 c CA 0.665 56.963 56.329 -0.052 0.000 1.760 51 c CB -1.389 40.944 42.510 -0.295 0.000 2.051 51 c HN 0.363 nan 8.230 nan 0.000 0.467 52 Y N 1.124 121.280 120.300 -0.240 0.000 2.242 52 Y HA -0.051 4.499 4.550 -0.000 0.000 0.291 52 Y C 2.699 178.557 175.900 -0.071 0.000 1.137 52 Y CA 1.415 59.393 58.100 -0.202 0.000 1.181 52 Y CB -0.744 37.513 38.460 -0.339 0.000 0.989 52 Y HN 0.410 nan 8.280 nan 0.000 0.527 53 R N -0.131 120.433 120.500 0.107 0.000 2.081 53 R HA -0.158 4.182 4.340 -0.000 0.000 0.235 53 R C 1.709 178.025 176.300 0.027 0.000 1.131 53 R CA 1.557 57.689 56.100 0.054 0.000 0.960 53 R CB -0.388 29.942 30.300 0.049 0.000 0.856 53 R HN 0.303 nan 8.270 nan 0.000 0.436 54 D N 0.881 121.320 120.400 0.065 0.000 2.104 54 D HA -0.151 4.489 4.640 -0.000 0.000 0.194 54 D C 1.895 178.134 176.300 -0.101 0.000 0.994 54 D CA 1.592 55.609 54.000 0.029 0.000 0.830 54 D CB -0.485 40.420 40.800 0.174 0.000 0.959 54 D HN 0.212 nan 8.370 nan 0.000 0.452 55 A N 1.270 124.141 122.820 0.085 0.000 1.903 55 A HA -0.280 4.040 4.320 -0.000 0.000 0.219 55 A C 2.052 179.533 177.584 -0.172 0.000 1.191 55 A CA 1.906 53.896 52.037 -0.078 0.000 0.638 55 A CB -0.541 18.541 19.000 0.136 0.000 0.823 55 A HN 0.139 nan 8.150 nan 0.000 0.451 56 K N -0.922 119.414 120.400 -0.107 0.000 2.288 56 K HA -0.079 4.241 4.320 -0.000 0.000 0.201 56 K C 1.571 178.101 176.600 -0.117 0.000 1.048 56 K CA 1.367 57.590 56.287 -0.107 0.000 0.956 56 K CB -0.262 32.197 32.500 -0.068 0.000 0.746 56 K HN 0.633 nan 8.250 nan 0.000 0.461 57 N N 0.288 118.914 118.700 -0.124 0.000 2.354 57 N HA 0.008 4.747 4.740 -0.000 0.000 0.179 57 N C 0.178 175.580 175.510 -0.180 0.000 1.021 57 N CA -0.073 52.900 53.050 -0.129 0.000 0.887 57 N CB 0.227 38.652 38.487 -0.102 0.000 0.974 57 N HN 0.006 nan 8.380 nan 0.000 0.437 58 L N 1.463 122.528 121.223 -0.263 0.000 2.559 58 L HA -0.089 4.251 4.340 -0.000 0.000 0.274 58 L C 1.284 178.007 176.870 -0.245 0.000 1.205 58 L CA -0.061 54.587 54.840 -0.319 0.000 0.907 58 L CB 0.645 42.382 42.059 -0.535 0.000 1.153 58 L HN 0.222 nan 8.230 nan 0.000 0.490 59 D N 1.099 121.374 120.400 -0.209 0.000 2.116 59 D HA -0.216 4.424 4.640 -0.000 0.000 0.193 59 D C 1.774 177.949 176.300 -0.209 0.000 0.998 59 D CA 2.002 55.886 54.000 -0.193 0.000 0.836 59 D CB 0.350 41.056 40.800 -0.156 0.000 0.951 59 D HN 0.586 nan 8.370 nan 0.000 0.449 60 S N -1.166 114.425 115.700 -0.182 0.000 2.440 60 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 60 S C 1.649 176.168 174.600 -0.134 0.000 1.010 60 S CA 0.906 59.022 58.200 -0.140 0.000 0.972 60 S CB -0.279 62.857 63.200 -0.108 0.000 0.774 60 S HN 0.473 nan 8.310 nan 0.000 0.501 61 c N 2.020 120.519 118.600 -0.170 0.000 2.688 61 c HA 0.197 4.767 4.570 -0.000 0.000 0.297 61 c C 2.140 176.138 174.090 -0.153 0.000 1.308 61 c CA -0.964 55.287 56.329 -0.130 0.000 1.726 61 c CB -1.265 41.158 42.510 -0.146 0.000 1.982 61 c HN 0.683 nan 8.230 nan 0.000 0.604 62 K N 0.463 120.704 120.400 -0.264 0.000 2.209 62 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 62 K C 1.059 177.481 176.600 -0.296 0.000 1.048 62 K CA 1.704 57.784 56.287 -0.345 0.000 0.940 62 K CB -0.423 31.756 32.500 -0.534 0.000 0.729 62 K HN 0.469 nan 8.250 nan 0.000 0.451 63 F N 1.097 121.028 119.950 -0.031 0.000 2.797 63 F HA 0.148 4.675 4.527 -0.000 0.000 0.302 63 F C 0.625 176.415 175.800 -0.018 0.000 1.130 63 F CA -0.910 57.078 58.000 -0.020 0.000 1.387 63 F CB 0.385 39.377 39.000 -0.014 0.000 1.107 63 F HN -0.010 nan 8.300 nan 0.000 0.577 64 L N 1.854 123.134 121.223 0.095 0.000 2.375 64 L HA 0.267 4.606 4.340 -0.000 0.000 0.276 64 L C -0.005 176.879 176.870 0.022 0.000 1.162 64 L CA -0.045 54.823 54.840 0.048 0.000 0.991 64 L CB -0.005 42.054 42.059 -0.000 0.000 1.315 64 L HN -0.046 nan 8.230 nan 0.000 0.431 65 V N 2.206 122.146 119.914 0.044 0.000 2.776 65 V HA 0.496 4.616 4.120 -0.000 0.000 0.332 65 V C 0.115 176.228 176.094 0.032 0.000 1.201 65 V CA -0.359 61.960 62.300 0.030 0.000 1.401 65 V CB -0.849 30.997 31.823 0.040 0.000 1.552 65 V HN 0.644 nan 8.190 nan 0.000 0.605 66 D N 0.161 120.578 120.400 0.028 0.000 2.837 66 D HA 0.253 4.893 4.640 -0.000 0.000 0.294 66 D C -0.751 175.567 176.300 0.029 0.000 1.158 66 D CA -0.769 53.254 54.000 0.039 0.000 1.073 66 D CB 1.797 42.627 40.800 0.051 0.000 1.419 66 D HN 0.244 nan 8.370 nan 0.000 0.584 67 N N 0.790 119.525 118.700 0.058 0.000 2.530 67 N HA 0.100 4.839 4.740 -0.000 0.000 0.273 67 N C -1.935 173.558 175.510 -0.028 0.000 1.173 67 N CA -1.121 51.962 53.050 0.056 0.000 0.967 67 N CB 1.658 40.248 38.487 0.171 0.000 1.109 67 N HN -0.034 nan 8.380 nan 0.000 0.453 68 P HA -0.082 nan 4.420 nan 0.000 0.219 68 P C 0.516 177.635 177.300 -0.300 0.000 1.146 68 P CA 1.124 63.929 63.100 -0.491 0.000 0.808 68 P CB -0.026 30.890 31.700 -1.307 0.000 0.779 69 Y N -0.219 120.086 120.300 0.008 0.000 2.651 69 Y HA -0.088 4.462 4.550 -0.000 0.000 0.296 69 Y C 2.003 177.979 175.900 0.126 0.000 1.150 69 Y CA 1.269 59.477 58.100 0.181 0.000 1.348 69 Y CB -1.493 37.134 38.460 0.279 0.000 0.983 69 Y HN 0.118 nan 8.280 nan 0.000 0.555 70 T N -3.536 111.139 114.554 0.202 0.000 3.069 70 T HA 0.091 4.441 4.350 -0.000 0.000 0.252 70 T C 0.370 175.133 174.700 0.104 0.000 1.053 70 T CA -0.237 61.955 62.100 0.152 0.000 0.964 70 T CB -0.078 68.860 68.868 0.117 0.000 1.005 70 T HN 0.178 nan 8.240 nan 0.000 0.532 71 E N 1.860 122.103 120.200 0.072 0.000 2.081 71 E HA 0.453 4.803 4.350 -0.000 0.000 0.281 71 E C -0.577 176.056 176.600 0.055 0.000 0.986 71 E CA -0.325 56.110 56.400 0.059 0.000 0.796 71 E CB 0.733 30.451 29.700 0.031 0.000 1.085 71 E HN 0.132 nan 8.360 nan 0.000 0.398 72 S N 3.353 119.076 115.700 0.038 0.000 2.579 72 S HA 0.298 4.767 4.470 -0.000 0.000 0.275 72 S C -0.820 173.787 174.600 0.012 0.000 1.345 72 S CA -0.213 57.957 58.200 -0.051 0.000 1.031 72 S CB 0.096 63.322 63.200 0.042 0.000 0.892 72 S HN 0.515 nan 8.310 nan 0.000 0.529 73 Y N -0.917 119.415 120.300 0.053 0.000 2.715 73 Y HA 0.773 5.323 4.550 -0.000 0.000 0.331 73 Y C -0.383 175.563 175.900 0.077 0.000 1.197 73 Y CA -1.506 56.623 58.100 0.050 0.000 1.079 73 Y CB 0.778 39.252 38.460 0.023 0.000 1.298 73 Y HN 0.429 nan 8.280 nan 0.000 0.477 74 S N 0.939 116.865 115.700 0.377 0.000 2.478 74 S HA 0.677 5.147 4.470 -0.000 0.000 0.312 74 S C -1.564 173.252 174.600 0.359 0.000 1.094 74 S CA -0.372 58.000 58.200 0.287 0.000 1.081 74 S CB 0.143 63.437 63.200 0.158 0.000 1.007 74 S HN 0.908 nan 8.310 nan 0.000 0.475 75 Y N 2.482 122.895 120.300 0.189 0.000 2.615 75 Y HA 0.803 5.353 4.550 -0.000 0.000 0.341 75 Y C -1.173 174.776 175.900 0.081 0.000 1.089 75 Y CA -0.645 57.533 58.100 0.129 0.000 1.049 75 Y CB 1.319 39.902 38.460 0.204 0.000 1.296 75 Y HN 0.574 nan 8.280 nan 0.000 0.470 76 S N 1.285 116.527 115.700 -0.764 0.000 2.556 76 S HA 0.510 4.980 4.470 -0.000 0.000 0.271 76 S C -1.923 172.315 174.600 -0.603 0.000 1.135 76 S CA -0.753 56.991 58.200 -0.760 0.000 0.858 76 S CB 1.445 64.477 63.200 -0.281 0.000 1.114 76 S HN 0.928 nan 8.310 nan 0.000 0.468 77 c N 2.197 120.563 118.600 -0.390 0.000 2.298 77 c HA 0.814 5.384 4.570 -0.000 0.000 0.323 77 c C 0.229 174.287 174.090 -0.053 0.000 1.284 77 c CA -0.212 56.056 56.329 -0.102 0.000 1.577 77 c CB 0.138 42.649 42.510 0.002 0.000 2.249 77 c HN 0.813 nan 8.230 nan 0.000 0.497 78 S N 5.167 120.859 115.700 -0.014 0.000 2.532 78 S HA 0.343 4.813 4.470 -0.000 0.000 0.256 78 S C -0.255 174.348 174.600 0.006 0.000 1.298 78 S CA -0.241 57.954 58.200 -0.009 0.000 1.166 78 S CB -0.509 62.684 63.200 -0.011 0.000 1.022 78 S HN 1.065 nan 8.310 nan 0.000 0.480 79 N N 3.508 122.213 118.700 0.008 0.000 2.608 79 N HA -0.199 4.541 4.740 -0.000 0.000 0.273 79 N C 0.419 175.940 175.510 0.019 0.000 1.133 79 N CA 1.388 54.445 53.050 0.012 0.000 0.726 79 N CB -1.376 37.116 38.487 0.008 0.000 0.890 79 N HN 0.844 nan 8.380 nan 0.000 0.548 80 T N -2.314 112.257 114.554 0.028 0.000 7.679 80 T HA -0.342 4.008 4.350 -0.000 0.000 0.300 80 T C -0.018 174.706 174.700 0.039 0.000 2.098 80 T CA 1.722 63.841 62.100 0.032 0.000 3.313 80 T CB -1.104 67.777 68.868 0.022 0.000 1.898 80 T HN 0.810 nan 8.240 nan 0.000 1.144 81 E N 1.269 121.493 120.200 0.039 0.000 2.151 81 E HA 0.626 4.975 4.350 -0.000 0.000 0.275 81 E C -0.486 176.155 176.600 0.069 0.000 0.936 81 E CA -0.848 55.576 56.400 0.040 0.000 0.777 81 E CB 0.610 30.323 29.700 0.022 0.000 1.108 81 E HN 0.516 nan 8.360 nan 0.000 0.401 82 I N 4.157 124.783 120.570 0.094 0.000 2.331 82 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 82 I C -0.316 175.880 176.117 0.131 0.000 0.998 82 I CA -0.487 60.923 61.300 0.183 0.000 1.267 82 I CB 1.690 39.785 38.000 0.158 0.000 1.386 82 I HN 0.480 nan 8.210 nan 0.000 0.476 83 T N 4.623 119.273 114.554 0.160 0.000 2.848 83 T HA 0.291 4.641 4.350 -0.000 0.000 0.285 83 T C -0.643 174.147 174.700 0.150 0.000 0.995 83 T CA -0.374 61.783 62.100 0.095 0.000 0.970 83 T CB 1.267 70.153 68.868 0.030 0.000 0.976 83 T HN 0.493 nan 8.240 nan 0.000 0.441 84 c N 4.030 122.680 118.600 0.083 0.000 2.325 84 c HA 0.384 4.954 4.570 -0.000 0.000 0.347 84 c C 1.059 175.179 174.090 0.049 0.000 1.263 84 c CA -1.030 55.338 56.329 0.064 0.000 1.806 84 c CB -0.763 41.718 42.510 -0.048 0.000 2.405 84 c HN 0.817 nan 8.230 nan 0.000 0.537 85 N N 1.926 120.671 118.700 0.075 0.000 2.483 85 N HA -0.037 4.703 4.740 -0.000 0.000 0.264 85 N C 1.373 176.907 175.510 0.040 0.000 1.197 85 N CA 0.483 53.564 53.050 0.051 0.000 0.927 85 N CB 1.074 39.597 38.487 0.060 0.000 1.065 85 N HN 0.816 nan 8.380 nan 0.000 0.461 86 S N 3.921 119.637 115.700 0.027 0.000 2.400 86 S HA -0.236 4.233 4.470 -0.000 0.000 0.234 86 S C 1.720 176.337 174.600 0.029 0.000 1.049 86 S CA 0.913 59.126 58.200 0.022 0.000 1.039 86 S CB -0.203 63.007 63.200 0.016 0.000 0.856 86 S HN 0.657 nan 8.310 nan 0.000 0.465 87 K N 2.132 122.553 120.400 0.035 0.000 2.071 87 K HA -0.153 4.167 4.320 -0.000 0.000 0.217 87 K C 0.156 176.786 176.600 0.050 0.000 1.054 87 K CA 1.411 57.723 56.287 0.042 0.000 0.937 87 K CB -1.163 31.367 32.500 0.049 0.000 0.719 87 K HN 0.441 nan 8.250 nan 0.000 0.454 88 N N 2.691 121.428 118.700 0.061 0.000 2.294 88 N HA -0.091 4.649 4.740 -0.000 0.000 0.263 88 N C 0.180 175.724 175.510 0.056 0.000 1.281 88 N CA 0.371 53.464 53.050 0.071 0.000 0.846 88 N CB 0.067 38.600 38.487 0.077 0.000 1.061 88 N HN 0.183 nan 8.380 nan 0.000 0.478 89 N N 0.994 119.729 118.700 0.059 0.000 2.288 89 N HA 0.032 4.772 4.740 -0.000 0.000 0.237 89 N C 1.180 176.719 175.510 0.049 0.000 1.311 89 N CA -0.172 52.908 53.050 0.050 0.000 0.909 89 N CB 0.272 38.790 38.487 0.053 0.000 1.167 89 N HN 0.553 nan 8.380 nan 0.000 0.476 90 A N 0.139 122.982 122.820 0.038 0.000 1.902 90 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 90 A C 2.495 180.104 177.584 0.041 0.000 1.181 90 A CA 1.479 53.535 52.037 0.031 0.000 0.623 90 A CB -1.096 17.908 19.000 0.006 0.000 0.818 90 A HN 0.773 nan 8.150 nan 0.000 0.443 91 c N -0.283 118.335 118.600 0.030 0.000 2.432 91 c HA -0.121 4.449 4.570 -0.000 0.000 0.277 91 c C 2.634 176.771 174.090 0.077 0.000 1.249 91 c CA 1.723 58.071 56.329 0.032 0.000 1.725 91 c CB -1.292 41.226 42.510 0.014 0.000 2.028 91 c HN 0.698 nan 8.230 nan 0.000 0.477 92 E N 0.739 120.988 120.200 0.081 0.000 2.153 92 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 92 E C 2.266 178.899 176.600 0.056 0.000 0.988 92 E CA 1.419 57.886 56.400 0.111 0.000 0.811 92 E CB -0.292 29.495 29.700 0.146 0.000 0.746 92 E HN 0.747 nan 8.360 nan 0.000 0.466 93 A N 0.347 123.196 122.820 0.048 0.000 1.873 93 A HA -0.140 4.180 4.320 -0.000 0.000 0.215 93 A C 2.043 179.609 177.584 -0.031 0.000 1.186 93 A CA 1.032 53.068 52.037 -0.001 0.000 0.616 93 A CB -0.845 18.170 19.000 0.024 0.000 0.823 93 A HN 0.354 nan 8.150 nan 0.000 0.442 94 F N 0.620 120.509 119.950 -0.103 0.000 2.120 94 F HA -0.225 4.302 4.527 -0.000 0.000 0.300 94 F C 1.964 177.669 175.800 -0.159 0.000 1.095 94 F CA 1.667 59.596 58.000 -0.119 0.000 1.249 94 F CB 0.026 38.964 39.000 -0.104 0.000 0.995 94 F HN 0.141 nan 8.300 nan 0.000 0.480 95 I N -0.495 120.047 120.570 -0.048 0.000 2.193 95 I HA -0.285 3.885 4.170 -0.000 0.000 0.240 95 I C 2.903 178.807 176.117 -0.355 0.000 1.084 95 I CA 1.192 62.397 61.300 -0.159 0.000 1.365 95 I CB -1.800 36.155 38.000 -0.075 0.000 1.064 95 I HN 0.368 nan 8.210 nan 0.000 0.410 96 c N 1.780 120.040 118.600 -0.567 0.000 2.385 96 c HA -0.266 4.303 4.570 -0.000 0.000 0.275 96 c C 2.644 176.390 174.090 -0.574 0.000 1.207 96 c CA 1.919 57.637 56.329 -1.017 0.000 1.760 96 c CB -1.610 40.384 42.510 -0.860 0.000 2.051 96 c HN 0.551 nan 8.230 nan 0.000 0.467 97 N N -0.766 117.685 118.700 -0.414 0.000 2.120 97 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 97 N C 1.770 177.040 175.510 -0.400 0.000 1.024 97 N CA 1.855 54.691 53.050 -0.357 0.000 0.852 97 N CB -0.330 37.959 38.487 -0.331 0.000 1.003 97 N HN 0.567 nan 8.380 nan 0.000 0.424 98 c N 1.001 119.308 118.600 -0.488 0.000 2.388 98 c HA -0.126 4.444 4.570 -0.000 0.000 0.277 98 c C 2.203 176.094 174.090 -0.330 0.000 1.210 98 c CA 0.805 56.855 56.329 -0.465 0.000 1.743 98 c CB -0.871 41.362 42.510 -0.461 0.000 2.047 98 c HN 0.491 nan 8.230 nan 0.000 0.458 99 D N -0.316 119.890 120.400 -0.323 0.000 2.178 99 D HA -0.107 4.532 4.640 -0.000 0.000 0.201 99 D C 2.281 178.434 176.300 -0.246 0.000 0.980 99 D CA 0.895 54.662 54.000 -0.388 0.000 0.842 99 D CB -0.478 40.163 40.800 -0.266 0.000 0.948 99 D HN 0.514 nan 8.370 nan 0.000 0.472 100 R N 0.550 120.887 120.500 -0.271 0.000 2.066 100 R HA -0.067 4.273 4.340 -0.000 0.000 0.232 100 R C 1.688 177.872 176.300 -0.193 0.000 1.131 100 R CA 1.116 57.090 56.100 -0.209 0.000 0.955 100 R CB 0.040 30.224 30.300 -0.194 0.000 0.851 100 R HN 0.017 nan 8.270 nan 0.000 0.432 101 N N 0.711 119.280 118.700 -0.217 0.000 2.166 101 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 101 N C 1.546 176.910 175.510 -0.243 0.000 1.019 101 N CA 1.550 54.480 53.050 -0.199 0.000 0.856 101 N CB -0.339 38.028 38.487 -0.200 0.000 0.993 101 N HN 0.365 nan 8.380 nan 0.000 0.426 102 A N 0.812 123.448 122.820 -0.306 0.000 1.930 102 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 102 A C 2.345 179.413 177.584 -0.860 0.000 1.175 102 A CA 1.734 53.440 52.037 -0.552 0.000 0.627 102 A CB -0.723 17.903 19.000 -0.623 0.000 0.815 102 A HN 0.302 nan 8.150 nan 0.000 0.443 103 A N 0.103 122.602 122.820 -0.535 0.000 1.930 103 A HA -0.057 4.262 4.320 -0.000 0.000 0.217 103 A C 2.091 179.546 177.584 -0.215 0.000 1.175 103 A CA 1.459 53.241 52.037 -0.426 0.000 0.627 103 A CB -0.609 18.275 19.000 -0.192 0.000 0.815 103 A HN 0.507 nan 8.150 nan 0.000 0.443 104 I N -0.962 119.508 120.570 -0.167 0.000 2.179 104 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 104 I C 2.697 178.782 176.117 -0.054 0.000 1.088 104 I CA 1.236 62.486 61.300 -0.083 0.000 1.357 104 I CB -0.681 37.272 38.000 -0.078 0.000 1.051 104 I HN 0.529 nan 8.210 nan 0.000 0.409 105 c N 1.175 119.718 118.600 -0.096 0.000 2.413 105 c HA -0.235 4.335 4.570 -0.000 0.000 0.277 105 c C 2.873 177.026 174.090 0.106 0.000 1.228 105 c CA 0.762 57.079 56.329 -0.021 0.000 1.731 105 c CB -1.062 41.415 42.510 -0.055 0.000 2.042 105 c HN 0.429 nan 8.230 nan 0.000 0.468 106 F N 2.022 121.880 119.950 -0.154 0.000 2.063 106 F HA -0.148 4.379 4.527 -0.000 0.000 0.298 106 F C 2.918 178.662 175.800 -0.094 0.000 1.109 106 F CA 2.008 59.870 58.000 -0.231 0.000 1.212 106 F CB -1.795 36.884 39.000 -0.535 0.000 0.973 106 F HN 0.415 nan 8.300 nan 0.000 0.480 107 S N -0.786 114.991 115.700 0.128 0.000 2.595 107 S HA -0.104 4.366 4.470 -0.000 0.000 0.235 107 S C 1.591 176.232 174.600 0.068 0.000 0.974 107 S CA 0.894 59.146 58.200 0.086 0.000 0.942 107 S CB -0.345 62.883 63.200 0.047 0.000 0.766 107 S HN 0.441 nan 8.310 nan 0.000 0.536 108 K N 0.260 120.702 120.400 0.070 0.000 2.387 108 K HA 0.454 4.773 4.320 -0.000 0.000 0.197 108 K C 0.697 177.340 176.600 0.071 0.000 1.127 108 K CA 0.494 56.815 56.287 0.056 0.000 0.950 108 K CB 0.450 32.972 32.500 0.036 0.000 1.017 108 K HN 0.377 nan 8.250 nan 0.000 0.519 109 A N 2.674 125.549 122.820 0.091 0.000 2.340 109 A HA 0.382 4.702 4.320 -0.000 0.000 0.268 109 A C -2.443 175.211 177.584 0.117 0.000 1.100 109 A CA -1.336 50.759 52.037 0.096 0.000 0.803 109 A CB -0.136 18.924 19.000 0.101 0.000 1.043 109 A HN -0.051 nan 8.150 nan 0.000 0.488 110 P HA 0.072 nan 4.420 nan 0.000 0.268 110 P C -1.119 176.298 177.300 0.195 0.000 1.205 110 P CA 0.450 63.636 63.100 0.144 0.000 0.771 110 P CB 0.117 31.889 31.700 0.120 0.000 0.858 111 Y N 2.972 123.320 120.300 0.080 0.000 2.504 111 Y HA 0.276 4.826 4.550 -0.000 0.000 0.339 111 Y C -0.241 175.769 175.900 0.183 0.000 0.974 111 Y CA -0.447 57.708 58.100 0.091 0.000 1.232 111 Y CB -0.038 38.422 38.460 -0.000 0.000 1.108 111 Y HN 0.313 nan 8.280 nan 0.000 0.509 112 N N 6.219 124.978 118.700 0.099 0.000 2.558 112 N HA 0.145 4.885 4.740 -0.000 0.000 0.233 112 N C 0.534 175.944 175.510 -0.166 0.000 1.038 112 N CA -0.523 52.518 53.050 -0.015 0.000 0.934 112 N CB 1.115 39.552 38.487 -0.083 0.000 1.175 112 N HN 0.581 nan 8.380 nan 0.000 0.512 113 K N 1.420 121.776 120.400 -0.074 0.000 2.117 113 K HA -0.338 3.982 4.320 -0.000 0.000 0.215 113 K C 1.397 177.910 176.600 -0.144 0.000 1.053 113 K CA 2.083 58.352 56.287 -0.032 0.000 0.935 113 K CB -0.058 32.473 32.500 0.052 0.000 0.719 113 K HN 0.582 nan 8.250 nan 0.000 0.460 114 E N 0.071 120.141 120.200 -0.218 0.000 2.209 114 E HA -0.204 4.146 4.350 -0.000 0.000 0.196 114 E C 1.429 177.836 176.600 -0.321 0.000 0.993 114 E CA 1.500 57.741 56.400 -0.265 0.000 0.819 114 E CB -0.498 29.014 29.700 -0.314 0.000 0.745 114 E HN 0.434 nan 8.360 nan 0.000 0.477 115 H N 0.309 119.172 119.070 -0.346 0.000 2.555 115 H HA 0.221 4.777 4.556 -0.000 0.000 0.269 115 H C 0.275 175.201 175.328 -0.670 0.000 0.988 115 H CA 0.350 56.064 56.048 -0.558 0.000 1.178 115 H CB 0.105 29.389 29.762 -0.796 0.000 1.373 115 H HN 0.081 nan 8.280 nan 0.000 0.588 116 K N 1.499 121.684 120.400 -0.359 0.000 2.237 116 K HA -0.004 4.316 4.320 -0.000 0.000 0.270 116 K C 0.429 176.971 176.600 -0.096 0.000 1.015 116 K CA -0.211 55.955 56.287 -0.201 0.000 0.949 116 K CB 0.637 33.143 32.500 0.009 0.000 0.976 116 K HN 0.297 nan 8.250 nan 0.000 0.472 117 N N 2.016 120.691 118.700 -0.042 0.000 2.746 117 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 117 N C -1.038 174.468 175.510 -0.006 0.000 1.055 117 N CA -0.076 52.970 53.050 -0.006 0.000 0.699 117 N CB -0.406 38.084 38.487 0.006 0.000 0.919 117 N HN 0.244 nan 8.380 nan 0.000 0.548 118 L N 1.443 122.659 121.223 -0.012 0.000 2.397 118 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 118 L C 0.817 177.729 176.870 0.070 0.000 1.148 118 L CA 0.269 55.129 54.840 0.034 0.000 0.825 118 L CB 0.798 42.866 42.059 0.014 0.000 1.117 118 L HN 0.121 nan 8.230 nan 0.000 0.456 119 D N 1.520 121.999 120.400 0.132 0.000 2.441 119 D HA -0.045 4.595 4.640 -0.000 0.000 0.243 119 D C 1.247 177.576 176.300 0.048 0.000 1.257 119 D CA 0.452 54.489 54.000 0.062 0.000 1.027 119 D CB 0.570 41.379 40.800 0.014 0.000 1.084 119 D HN 0.715 nan 8.370 nan 0.000 0.514 120 T N 0.926 115.494 114.554 0.023 0.000 2.915 120 T HA -0.169 4.181 4.350 -0.000 0.000 0.269 120 T C 1.571 176.256 174.700 -0.025 0.000 1.071 120 T CA 0.800 62.904 62.100 0.008 0.000 1.132 120 T CB -0.037 68.819 68.868 -0.021 0.000 0.878 120 T HN 0.345 nan 8.240 nan 0.000 0.479 121 K N 0.896 121.268 120.400 -0.046 0.000 2.097 121 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 121 K C 2.317 178.847 176.600 -0.116 0.000 1.050 121 K CA 0.801 57.048 56.287 -0.067 0.000 0.938 121 K CB -0.072 32.391 32.500 -0.061 0.000 0.718 121 K HN 0.188 nan 8.250 nan 0.000 0.442 122 K N -0.368 119.910 120.400 -0.203 0.000 2.358 122 K HA 0.053 4.373 4.320 -0.000 0.000 0.197 122 K C 0.253 176.544 176.600 -0.516 0.000 1.025 122 K CA 0.407 56.449 56.287 -0.407 0.000 1.104 122 K CB 0.583 32.723 32.500 -0.600 0.000 0.855 122 K HN 0.144 nan 8.250 nan 0.000 0.531 123 Y N -1.784 118.504 120.300 -0.021 0.000 2.610 123 Y HA 0.176 4.726 4.550 -0.000 0.000 0.254 123 Y C 0.571 176.459 175.900 -0.021 0.000 1.110 123 Y CA -0.769 57.319 58.100 -0.019 0.000 1.238 123 Y CB 0.380 38.828 38.460 -0.021 0.000 1.322 123 Y HN -0.128 nan 8.280 nan 0.000 0.547 124 c N 0.000 118.654 118.600 0.091 0.000 2.653 124 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 124 c CA 0.000 56.352 56.329 0.039 0.000 1.963 124 c CB 0.000 42.494 42.510 -0.027 0.000 2.134 124 c HN 0.000 nan 8.230 nan 0.000 0.568