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 3jq5_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDAN YNIDLKARcN 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 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.475 175.510 -0.058 0.000 1.280 1 N CA 0.000 52.966 53.050 -0.140 0.000 0.885 1 N CB 0.000 38.446 38.487 -0.069 0.000 1.341 2 L N -0.799 120.393 121.223 -0.053 0.000 2.201 2 L HA 0.112 4.414 4.340 -0.064 0.000 0.212 2 L C 1.915 178.785 176.870 -0.002 0.000 1.105 2 L CA 1.460 56.305 54.840 0.007 0.000 0.775 2 L CB -1.071 40.954 42.059 -0.057 0.000 0.913 2 L HN 0.707 nan 8.230 nan 0.000 0.440 3 Y N 0.072 120.299 120.300 -0.122 0.000 2.200 3 Y HA -0.264 4.246 4.550 -0.067 0.000 0.290 3 Y C 2.532 178.360 175.900 -0.119 0.000 1.137 3 Y CA 1.717 59.728 58.100 -0.148 0.000 1.163 3 Y CB -0.122 38.275 38.460 -0.105 0.000 0.988 3 Y HN 0.257 nan 8.280 nan 0.000 0.518 4 Q N -1.111 118.605 119.800 -0.139 0.000 2.079 4 Q HA -0.173 4.129 4.340 -0.064 0.000 0.200 4 Q C 2.107 178.001 176.000 -0.178 0.000 0.974 4 Q CA 1.628 57.294 55.803 -0.227 0.000 0.840 4 Q CB -0.450 28.046 28.738 -0.403 0.000 0.898 4 Q HN 0.534 nan 8.270 nan 0.000 0.430 5 F N 2.129 121.953 119.950 -0.210 0.000 2.134 5 F HA -0.186 4.306 4.527 -0.059 0.000 0.299 5 F C 2.140 177.809 175.800 -0.218 0.000 1.097 5 F CA 1.369 59.268 58.000 -0.168 0.000 1.264 5 F CB -0.175 38.779 39.000 -0.076 0.000 1.001 5 F HN -0.131 nan 8.300 nan 0.000 0.479 6 K N 0.549 120.728 120.400 -0.368 0.000 2.057 6 K HA -0.205 4.076 4.320 -0.064 0.000 0.207 6 K C 1.810 178.165 176.600 -0.408 0.000 1.049 6 K CA 1.599 57.577 56.287 -0.516 0.000 0.931 6 K CB -0.532 31.537 32.500 -0.718 0.000 0.714 6 K HN 0.386 nan 8.250 nan 0.000 0.440 7 N N 0.370 118.841 118.700 -0.381 0.000 2.309 7 N HA -0.095 4.606 4.740 -0.064 0.000 0.182 7 N C 1.906 177.355 175.510 -0.102 0.000 1.018 7 N CA 0.918 53.827 53.050 -0.235 0.000 0.876 7 N CB -0.030 38.325 38.487 -0.221 0.000 0.972 7 N HN 0.299 nan 8.380 nan 0.000 0.434 8 M N 0.492 120.012 119.600 -0.133 0.000 2.175 8 M HA -0.082 4.360 4.480 -0.064 0.000 0.264 8 M C 1.932 178.126 176.300 -0.177 0.000 1.063 8 M CA 1.276 56.517 55.300 -0.098 0.000 1.119 8 M CB -0.183 32.353 32.600 -0.107 0.000 1.377 8 M HN 0.074 nan 8.290 nan 0.000 0.415 9 I N -0.282 120.101 120.570 -0.311 0.000 2.353 9 I HA -0.272 3.860 4.170 -0.064 0.000 0.248 9 I C 2.289 178.333 176.117 -0.121 0.000 1.119 9 I CA 1.189 62.311 61.300 -0.297 0.000 1.417 9 I CB -0.438 37.318 38.000 -0.406 0.000 1.078 9 I HN 0.345 nan 8.210 nan 0.000 0.421 10 Q N -0.464 119.289 119.800 -0.079 0.000 2.226 10 Q HA -0.220 4.082 4.340 -0.064 0.000 0.204 10 Q C 2.426 178.419 176.000 -0.012 0.000 0.975 10 Q CA 1.468 57.265 55.803 -0.010 0.000 0.866 10 Q CB -0.232 28.500 28.738 -0.009 0.000 0.915 10 Q HN 0.611 nan 8.270 nan 0.000 0.440 11 c N 0.122 118.706 118.600 -0.026 0.000 2.492 11 c HA -0.020 4.512 4.570 -0.064 0.000 0.279 11 c C 2.873 176.956 174.090 -0.012 0.000 1.335 11 c CA 1.403 57.728 56.329 -0.007 0.000 1.734 11 c CB -0.677 41.842 42.510 0.015 0.000 2.027 11 c HN 0.692 nan 8.230 nan 0.000 0.496 12 T N -2.170 112.363 114.554 -0.034 0.000 3.051 12 T HA 0.142 4.453 4.350 -0.064 0.000 0.255 12 T C 0.454 175.146 174.700 -0.014 0.000 1.085 12 T CA 0.708 62.789 62.100 -0.031 0.000 1.109 12 T CB -0.108 68.724 68.868 -0.059 0.000 0.921 12 T HN 0.201 nan 8.240 nan 0.000 0.488 13 V N 3.351 123.259 119.914 -0.010 0.000 2.320 13 V HA 0.363 4.444 4.120 -0.064 0.000 0.257 13 V C -2.052 174.071 176.094 0.048 0.000 0.996 13 V CA -1.507 60.815 62.300 0.038 0.000 0.928 13 V CB 1.076 32.950 31.823 0.086 0.000 1.169 13 V HN 0.217 nan 8.190 nan 0.000 0.475 14 P HA 0.046 nan 4.420 nan 0.000 0.249 14 P C 0.808 178.117 177.300 0.016 0.000 1.229 14 P CA 0.449 63.564 63.100 0.024 0.000 0.788 14 P CB 0.374 32.082 31.700 0.014 0.000 1.072 18 S N 2.517 118.151 115.700 -0.111 0.000 2.575 18 S HA -0.021 4.411 4.470 -0.064 0.000 0.295 18 S C 1.453 176.000 174.600 -0.087 0.000 1.267 18 S CA -0.038 58.080 58.200 -0.136 0.000 1.074 18 S CB 0.052 63.078 63.200 -0.289 0.000 0.829 18 S HN 0.664 nan 8.310 nan 0.000 0.497 19 W N 4.759 126.109 121.300 0.083 0.000 2.321 19 W HA -0.222 4.427 4.660 -0.019 0.000 0.285 19 W C 1.487 178.119 176.519 0.189 0.000 1.213 19 W CA 0.978 58.428 57.345 0.174 0.000 1.205 19 W CB -1.583 27.898 29.460 0.036 0.000 1.134 19 W HN 0.824 nan 8.180 nan 0.000 0.549 20 A N 1.581 123.921 122.820 -0.801 0.000 2.070 20 A HA -0.211 4.070 4.320 -0.064 0.000 0.220 20 A C 1.644 179.111 177.584 -0.195 0.000 1.159 20 A CA 1.994 53.599 52.037 -0.720 0.000 0.656 20 A CB -0.844 17.610 19.000 -0.910 0.000 0.800 20 A HN 0.173 nan 8.150 nan 0.000 0.453 21 D N -0.874 119.351 120.400 -0.293 0.000 2.218 21 D HA -0.099 4.503 4.640 -0.064 0.000 0.204 21 D C 0.921 177.126 176.300 -0.158 0.000 0.976 21 D CA 1.091 54.855 54.000 -0.394 0.000 0.853 21 D CB -0.276 39.982 40.800 -0.903 0.000 0.939 21 D HN 0.588 nan 8.370 nan 0.000 0.481 22 F N -0.227 119.787 119.950 0.106 0.000 2.749 22 F HA 0.333 4.825 4.527 -0.058 0.000 0.300 22 F C 2.103 178.002 175.800 0.165 0.000 1.103 22 F CA -0.174 57.855 58.000 0.049 0.000 1.342 22 F CB 0.018 38.942 39.000 -0.127 0.000 1.098 22 F HN -0.128 nan 8.300 nan 0.000 0.586 23 A N -1.069 121.966 122.820 0.360 0.000 2.123 23 A HA -0.003 4.279 4.320 -0.064 0.000 0.214 23 A C 0.360 178.088 177.584 0.239 0.000 1.152 23 A CA 1.161 53.399 52.037 0.334 0.000 0.728 23 A CB -0.137 19.060 19.000 0.329 0.000 0.814 23 A HN 0.185 nan 8.150 nan 0.000 0.464 24 D N -1.736 118.788 120.400 0.207 0.000 2.823 24 D HA 0.292 4.894 4.640 -0.064 0.000 0.255 24 D C -1.692 174.590 176.300 -0.030 0.000 1.257 24 D CA -0.254 53.753 54.000 0.011 0.000 0.803 24 D CB -0.114 40.575 40.800 -0.184 0.000 1.384 24 D HN 0.154 nan 8.370 nan 0.000 0.541 25 Y N 1.729 122.010 120.300 -0.031 0.000 2.421 25 Y HA 0.533 5.040 4.550 -0.071 0.000 0.339 25 Y C 0.751 176.626 175.900 -0.041 0.000 0.996 25 Y CA 0.577 58.650 58.100 -0.045 0.000 1.046 25 Y CB 1.595 40.045 38.460 -0.017 0.000 1.226 25 Y HN 0.446 nan 8.280 nan 0.000 0.445 26 G N 2.544 111.184 108.800 -0.268 0.000 2.578 26 G HA2 -0.320 3.601 3.960 -0.064 0.000 0.275 26 G HA3 -0.320 3.601 3.960 -0.064 0.000 0.275 26 G C 0.670 175.541 174.900 -0.048 0.000 1.271 26 G CA 0.040 45.065 45.100 -0.125 0.000 0.941 26 G HN 0.943 nan 8.290 nan 0.000 0.564 27 c N -1.088 117.510 118.600 -0.004 0.000 2.673 27 c HA 0.413 4.945 4.570 -0.064 0.000 0.264 27 c C 1.967 175.843 174.090 -0.357 0.000 1.304 27 c CA 1.308 57.527 56.329 -0.183 0.000 1.727 27 c CB -1.142 41.226 42.510 -0.237 0.000 1.932 27 c HN 0.495 nan 8.230 nan 0.000 0.563 28 Y N -1.358 118.997 120.300 0.091 0.000 2.526 28 Y HA 0.229 4.740 4.550 -0.065 0.000 0.265 28 Y C 1.434 177.427 175.900 0.155 0.000 1.092 28 Y CA -0.277 57.892 58.100 0.115 0.000 1.277 28 Y CB -0.173 38.355 38.460 0.113 0.000 1.228 28 Y HN 0.084 nan 8.280 nan 0.000 0.507 29 c N 2.178 120.960 118.600 0.303 0.000 2.540 29 c HA 0.612 5.144 4.570 -0.064 0.000 0.377 29 c C 1.335 175.570 174.090 0.241 0.000 1.274 29 c CA 0.362 56.864 56.329 0.288 0.000 1.718 29 c CB -0.965 41.709 42.510 0.272 0.000 2.391 29 c HN 0.893 nan 8.230 nan 0.000 0.565 30 G N 3.653 112.611 108.800 0.262 0.000 2.826 30 G HA2 -0.210 3.711 3.960 -0.064 0.000 0.233 30 G HA3 -0.210 3.711 3.960 -0.064 0.000 0.233 30 G C 0.860 175.886 174.900 0.210 0.000 1.296 30 G CA 0.292 45.534 45.100 0.236 0.000 1.001 30 G HN 0.586 nan 8.290 nan 0.000 0.576 31 K N 1.173 121.664 120.400 0.151 0.000 2.103 31 K HA 0.198 4.480 4.320 -0.064 0.000 0.204 31 K C 1.635 178.284 176.600 0.082 0.000 1.052 31 K CA 1.187 57.549 56.287 0.125 0.000 0.945 31 K CB -0.766 31.783 32.500 0.082 0.000 0.722 31 K HN 0.907 nan 8.250 nan 0.000 0.443 32 G N -0.273 108.546 108.800 0.031 0.000 2.491 32 G HA2 0.316 4.237 3.960 -0.064 0.000 0.238 32 G HA3 0.316 4.237 3.960 -0.064 0.000 0.238 32 G C 0.055 174.903 174.900 -0.085 0.000 1.277 32 G CA -0.053 45.009 45.100 -0.064 0.000 0.851 32 G HN 0.354 nan 8.290 nan 0.000 0.573 33 G N -0.222 108.477 108.800 -0.168 0.000 4.876 33 G HA2 0.544 4.465 3.960 -0.064 0.000 0.219 33 G HA3 0.544 4.465 3.960 -0.064 0.000 0.219 33 G C -0.180 174.597 174.900 -0.205 0.000 0.877 33 G CA 0.556 45.576 45.100 -0.133 0.000 0.718 33 G HN 1.329 nan 8.290 nan 0.000 0.518 34 S N -0.975 114.381 115.700 -0.573 0.000 2.615 34 S HA 0.914 5.345 4.470 -0.064 0.000 0.269 34 S C 0.394 174.847 174.600 -0.245 0.000 1.161 34 S CA 0.267 58.321 58.200 -0.243 0.000 0.817 34 S CB 1.831 64.965 63.200 -0.109 0.000 1.131 34 S HN 2.104 nan 8.310 nan 0.000 0.467 35 G N 0.694 109.499 108.800 0.008 0.000 2.642 35 G HA2 -0.039 3.882 3.960 -0.064 0.000 0.231 35 G HA3 -0.039 3.882 3.960 -0.064 0.000 0.231 35 G C -0.328 174.682 174.900 0.183 0.000 1.338 35 G CA -0.271 44.860 45.100 0.051 0.000 0.883 35 G HN 1.552 nan 8.290 nan 0.000 0.570 36 T N 3.777 118.411 114.554 0.134 0.000 2.749 36 T HA 0.553 4.864 4.350 -0.064 0.000 0.295 36 T C -2.116 172.708 174.700 0.205 0.000 0.936 36 T CA -0.339 61.852 62.100 0.153 0.000 1.060 36 T CB 1.421 70.336 68.868 0.078 0.000 0.904 36 T HN 0.543 nan 8.240 nan 0.000 0.500 37 P HA 0.028 nan 4.420 nan 0.000 0.264 37 P C 1.201 178.585 177.300 0.139 0.000 1.193 37 P CA -0.255 62.995 63.100 0.251 0.000 0.763 37 P CB 0.435 32.196 31.700 0.103 0.000 0.810 38 V N -0.155 119.834 119.914 0.125 0.000 2.719 38 V HA 0.019 4.101 4.120 -0.064 0.000 0.252 38 V C 0.527 176.656 176.094 0.059 0.000 1.065 38 V CA 1.641 63.975 62.300 0.056 0.000 1.086 38 V CB -0.999 30.817 31.823 -0.013 0.000 0.700 38 V HN 0.610 nan 8.190 nan 0.000 0.467 39 D N -2.712 117.747 120.400 0.099 0.000 2.970 39 D HA 0.135 4.736 4.640 -0.064 0.000 0.344 39 D C 0.364 176.720 176.300 0.093 0.000 1.365 39 D CA -0.048 54.006 54.000 0.089 0.000 0.910 39 D CB -0.037 40.821 40.800 0.096 0.000 1.445 39 D HN -0.111 nan 8.370 nan 0.000 0.532 40 D N -0.653 119.791 120.400 0.075 0.000 2.117 40 D HA -0.084 4.517 4.640 -0.064 0.000 0.197 40 D C 1.913 178.256 176.300 0.072 0.000 0.987 40 D CA 0.925 54.963 54.000 0.064 0.000 0.829 40 D CB 0.092 40.924 40.800 0.054 0.000 0.961 40 D HN 0.208 nan 8.370 nan 0.000 0.460 41 L N 1.501 122.754 121.223 0.050 0.000 2.017 41 L HA -0.163 4.138 4.340 -0.064 0.000 0.208 41 L C 1.727 178.625 176.870 0.046 0.000 1.073 41 L CA 1.841 56.664 54.840 -0.028 0.000 0.745 41 L CB -0.712 41.157 42.059 -0.316 0.000 0.894 41 L HN -0.176 nan 8.230 nan 0.000 0.432 42 D N -0.671 119.827 120.400 0.163 0.000 2.149 42 D HA -0.181 4.420 4.640 -0.064 0.000 0.198 42 D C 2.321 178.714 176.300 0.155 0.000 0.990 42 D CA 1.056 55.201 54.000 0.241 0.000 0.839 42 D CB 0.057 41.028 40.800 0.285 0.000 0.948 42 D HN 0.318 nan 8.370 nan 0.000 0.460 43 R N -0.541 120.013 120.500 0.089 0.000 2.092 43 R HA -0.071 4.230 4.340 -0.064 0.000 0.231 43 R C 2.586 178.909 176.300 0.038 0.000 1.119 43 R CA 1.105 57.214 56.100 0.014 0.000 0.970 43 R CB -0.523 29.786 30.300 0.014 0.000 0.864 43 R HN 0.293 nan 8.270 nan 0.000 0.440 44 c N -0.112 118.560 118.600 0.119 0.000 2.398 44 c HA -0.189 4.343 4.570 -0.064 0.000 0.276 44 c C 2.910 177.144 174.090 0.240 0.000 1.222 44 c CA 0.411 56.858 56.329 0.197 0.000 1.746 44 c CB -0.911 41.833 42.510 0.390 0.000 2.039 44 c HN 0.620 nan 8.230 nan 0.000 0.470 45 c N -0.280 118.497 118.600 0.294 0.000 2.440 45 c HA -0.130 4.402 4.570 -0.064 0.000 0.278 45 c C 2.779 176.978 174.090 0.182 0.000 1.295 45 c CA 1.041 57.560 56.329 0.316 0.000 1.738 45 c CB -1.573 41.148 42.510 0.351 0.000 1.987 45 c HN 0.694 nan 8.230 nan 0.000 0.492 46 Q N 0.743 120.524 119.800 -0.030 0.000 2.061 46 Q HA -0.207 4.095 4.340 -0.064 0.000 0.204 46 Q C 2.041 177.940 176.000 -0.170 0.000 0.984 46 Q CA 2.226 57.790 55.803 -0.399 0.000 0.846 46 Q CB -0.206 28.003 28.738 -0.881 0.000 0.902 46 Q HN 0.619 nan 8.270 nan 0.000 0.421 47 T N 0.312 114.814 114.554 -0.087 0.000 2.746 47 T HA -0.195 4.117 4.350 -0.064 0.000 0.267 47 T C 1.574 176.251 174.700 -0.038 0.000 1.039 47 T CA 1.348 63.417 62.100 -0.053 0.000 1.142 47 T CB -0.490 68.361 68.868 -0.029 0.000 0.866 47 T HN 0.466 nan 8.240 nan 0.000 0.444 48 H N 1.226 120.220 119.070 -0.126 0.000 2.319 48 H HA -0.128 4.390 4.556 -0.063 0.000 0.299 48 H C 1.782 176.931 175.328 -0.298 0.000 1.092 48 H CA 1.837 57.731 56.048 -0.257 0.000 1.302 48 H CB -0.090 29.495 29.762 -0.296 0.000 1.373 48 H HN 0.249 nan 8.280 nan 0.000 0.497 49 D N 0.362 120.675 120.400 -0.146 0.000 2.104 49 D HA -0.147 4.455 4.640 -0.064 0.000 0.194 49 D C 1.989 178.267 176.300 -0.036 0.000 0.994 49 D CA 0.939 54.890 54.000 -0.083 0.000 0.830 49 D CB -0.476 40.411 40.800 0.145 0.000 0.959 49 D HN 0.389 nan 8.370 nan 0.000 0.452 50 N N 0.084 118.767 118.700 -0.028 0.000 2.166 50 N HA -0.128 4.574 4.740 -0.064 0.000 0.186 50 N C 1.918 177.419 175.510 -0.014 0.000 1.019 50 N CA 0.481 53.526 53.050 -0.008 0.000 0.856 50 N CB -0.865 37.606 38.487 -0.026 0.000 0.993 50 N HN 0.230 nan 8.380 nan 0.000 0.426 51 c N 0.213 118.776 118.600 -0.062 0.000 2.413 51 c HA -0.126 4.406 4.570 -0.064 0.000 0.276 51 c C 2.378 176.498 174.090 0.049 0.000 1.248 51 c CA 0.447 56.750 56.329 -0.042 0.000 1.742 51 c CB -1.340 41.111 42.510 -0.098 0.000 2.017 51 c HN 0.371 nan 8.230 nan 0.000 0.481 52 Y N 1.721 121.890 120.300 -0.218 0.000 2.200 52 Y HA -0.074 4.438 4.550 -0.064 0.000 0.290 52 Y C 2.486 178.354 175.900 -0.053 0.000 1.137 52 Y CA 1.545 59.549 58.100 -0.160 0.000 1.163 52 Y CB -1.041 37.312 38.460 -0.179 0.000 0.988 52 Y HN 0.418 nan 8.280 nan 0.000 0.518 53 N N 0.181 118.963 118.700 0.137 0.000 2.149 53 N HA -0.154 4.548 4.740 -0.064 0.000 0.188 53 N C 1.731 177.269 175.510 0.047 0.000 1.019 53 N CA 1.233 54.334 53.050 0.085 0.000 0.857 53 N CB -0.198 38.332 38.487 0.072 0.000 0.997 53 N HN 0.370 nan 8.380 nan 0.000 0.426 54 E N 0.823 121.044 120.200 0.034 0.000 2.072 54 E HA -0.004 4.307 4.350 -0.064 0.000 0.191 54 E C 1.854 178.457 176.600 0.005 0.000 0.985 54 E CA 0.711 57.119 56.400 0.014 0.000 0.801 54 E CB -0.282 29.421 29.700 0.005 0.000 0.750 54 E HN 0.313 nan 8.360 nan 0.000 0.452 55 A N 1.165 123.984 122.820 -0.002 0.000 2.019 55 A HA -0.185 4.097 4.320 -0.064 0.000 0.219 55 A C 1.907 179.475 177.584 -0.026 0.000 1.164 55 A CA 1.318 53.338 52.037 -0.028 0.000 0.644 55 A CB -0.414 18.545 19.000 -0.069 0.000 0.805 55 A HN 0.182 nan 8.150 nan 0.000 0.449 56 E N -0.001 120.194 120.200 -0.009 0.000 2.338 56 E HA -0.121 4.191 4.350 -0.064 0.000 0.197 56 E C 1.192 177.794 176.600 0.004 0.000 1.007 56 E CA 0.643 57.044 56.400 0.001 0.000 0.849 56 E CB -0.080 29.633 29.700 0.022 0.000 0.774 56 E HN 0.538 nan 8.360 nan 0.000 0.506 57 N N 0.333 119.035 118.700 0.004 0.000 2.396 57 N HA -0.031 4.671 4.740 -0.064 0.000 0.180 57 N C 0.261 175.771 175.510 0.000 0.000 1.028 57 N CA 0.580 53.633 53.050 0.003 0.000 0.893 57 N CB 0.079 38.568 38.487 0.004 0.000 0.967 57 N HN 0.160 nan 8.380 nan 0.000 0.440 58 I N 0.758 121.325 120.570 -0.003 0.000 2.556 58 I HA -0.044 4.088 4.170 -0.064 0.000 0.284 58 I C 0.823 176.939 176.117 -0.002 0.000 1.114 58 I CA -0.246 61.052 61.300 -0.004 0.000 1.418 58 I CB 0.644 38.639 38.000 -0.007 0.000 1.394 58 I HN -0.055 nan 8.210 nan 0.000 0.552 59 S N 5.386 121.085 115.700 -0.001 0.000 2.555 59 S HA 0.181 4.612 4.470 -0.064 0.000 0.293 59 S C 1.158 175.758 174.600 0.001 0.000 1.248 59 S CA 0.437 58.637 58.200 -0.000 0.000 1.096 59 S CB -0.289 62.911 63.200 -0.001 0.000 0.881 59 S HN 1.113 nan 8.310 nan 0.000 0.498 60 G N 3.285 112.086 108.800 0.001 0.000 2.153 60 G HA2 -0.260 3.661 3.960 -0.064 0.000 0.252 60 G HA3 -0.260 3.661 3.960 -0.064 0.000 0.252 60 G C 0.311 175.215 174.900 0.008 0.000 0.994 60 G CA 0.101 45.202 45.100 0.002 0.000 0.698 60 G HN 1.091 nan 8.290 nan 0.000 0.521 61 c N 1.349 119.953 118.600 0.007 0.000 2.239 61 c HA 0.761 5.293 4.570 -0.064 0.000 0.325 61 c C 0.813 174.909 174.090 0.010 0.000 1.231 61 c CA -0.880 55.452 56.329 0.005 0.000 1.652 61 c CB -0.428 42.077 42.510 -0.010 0.000 2.284 61 c HN 0.413 nan 8.230 nan 0.000 0.499 62 R N 5.955 126.477 120.500 0.037 0.000 2.363 62 R HA 0.247 4.548 4.340 -0.064 0.000 0.297 62 R C -2.109 174.223 176.300 0.053 0.000 1.208 62 R CA -1.352 54.805 56.100 0.094 0.000 1.121 62 R CB 1.086 31.506 30.300 0.200 0.000 1.124 62 R HN 0.487 nan 8.270 nan 0.000 0.561 63 P HA -0.182 nan 4.420 nan 0.000 0.218 63 P C 0.451 177.507 177.300 -0.407 0.000 1.146 63 P CA 1.178 63.988 63.100 -0.483 0.000 0.813 63 P CB 0.125 31.120 31.700 -1.174 0.000 0.778 64 Y N -2.537 117.549 120.300 -0.356 0.000 2.439 64 Y HA -0.026 4.485 4.550 -0.065 0.000 0.292 64 Y C 1.649 177.166 175.900 -0.639 0.000 1.130 64 Y CA 1.232 59.054 58.100 -0.463 0.000 1.254 64 Y CB -0.457 37.626 38.460 -0.627 0.000 1.000 64 Y HN -0.051 nan 8.280 nan 0.000 0.554 65 F N -1.760 118.243 119.950 0.089 0.000 2.819 65 F HA 0.237 4.727 4.527 -0.063 0.000 0.325 65 F C 0.791 176.587 175.800 -0.007 0.000 1.041 65 F CA -0.626 57.402 58.000 0.045 0.000 1.184 65 F CB 0.050 39.078 39.000 0.047 0.000 1.019 65 F HN -0.458 nan 8.300 nan 0.000 0.590 66 K N 1.979 122.457 120.400 0.131 0.000 2.436 66 K HA 0.123 4.405 4.320 -0.064 0.000 0.282 66 K C -0.342 176.253 176.600 -0.009 0.000 1.044 66 K CA 0.450 56.778 56.287 0.070 0.000 1.028 66 K CB 0.133 32.669 32.500 0.060 0.000 0.919 66 K HN -0.058 nan 8.250 nan 0.000 0.474 67 T N 6.292 120.835 114.554 -0.019 0.000 2.729 67 T HA 0.254 4.565 4.350 -0.064 0.000 0.296 67 T C -0.599 174.082 174.700 -0.032 0.000 0.928 67 T CA -0.256 61.778 62.100 -0.111 0.000 1.045 67 T CB -0.194 68.653 68.868 -0.036 0.000 0.902 67 T HN 0.479 nan 8.240 nan 0.000 0.500 68 Y N 0.652 120.997 120.300 0.075 0.000 2.596 68 Y HA 0.801 5.312 4.550 -0.065 0.000 0.326 68 Y C 0.346 176.342 175.900 0.161 0.000 1.167 68 Y CA -1.940 56.209 58.100 0.082 0.000 1.246 68 Y CB 0.643 39.127 38.460 0.039 0.000 1.347 68 Y HN 0.429 nan 8.280 nan 0.000 0.515 69 S N 1.298 117.254 115.700 0.428 0.000 2.433 69 S HA 0.659 5.091 4.470 -0.064 0.000 0.310 69 S C -1.480 173.369 174.600 0.415 0.000 1.097 69 S CA -0.418 57.976 58.200 0.325 0.000 1.103 69 S CB -0.526 62.773 63.200 0.163 0.000 0.992 69 S HN 0.753 nan 8.310 nan 0.000 0.469 70 Y N 1.372 121.781 120.300 0.182 0.000 2.625 70 Y HA 0.766 5.277 4.550 -0.066 0.000 0.338 70 Y C -1.102 174.845 175.900 0.079 0.000 1.123 70 Y CA -1.208 56.970 58.100 0.130 0.000 1.046 70 Y CB 0.876 39.453 38.460 0.196 0.000 1.299 70 Y HN 0.570 nan 8.280 nan 0.000 0.464 71 E N 0.914 121.067 120.200 -0.079 0.000 2.293 71 E HA 0.606 4.917 4.350 -0.064 0.000 0.270 71 E C -2.052 174.523 176.600 -0.043 0.000 0.879 71 E CA -0.921 55.372 56.400 -0.179 0.000 0.756 71 E CB 2.234 31.884 29.700 -0.083 0.000 1.208 71 E HN 0.910 nan 8.360 nan 0.000 0.428 72 c N 4.052 122.610 118.600 -0.071 0.000 2.654 72 c HA 0.590 5.122 4.570 -0.064 0.000 0.315 72 c C -0.992 173.089 174.090 -0.016 0.000 1.054 72 c CA -0.054 56.282 56.329 0.012 0.000 1.419 72 c CB -0.603 41.956 42.510 0.082 0.000 1.889 72 c HN 0.685 nan 8.230 nan 0.000 0.447 73 T N 1.589 116.135 114.554 -0.013 0.000 2.912 73 T HA 0.549 4.860 4.350 -0.064 0.000 0.299 73 T C -0.355 174.341 174.700 -0.007 0.000 1.052 73 T CA -0.430 61.661 62.100 -0.014 0.000 0.996 73 T CB 1.520 70.375 68.868 -0.021 0.000 1.070 73 T HN 0.647 nan 8.240 nan 0.000 0.465 74 Q N 0.635 120.431 119.800 -0.006 0.000 2.451 74 Q HA -0.218 4.084 4.340 -0.064 0.000 0.305 74 Q C 1.168 177.167 176.000 -0.001 0.000 1.345 74 Q CA 0.961 56.762 55.803 -0.004 0.000 0.854 74 Q CB -1.900 26.835 28.738 -0.004 0.000 1.162 74 Q HN 1.825 nan 8.270 nan 0.000 0.440 75 G N -1.261 107.539 108.800 -0.000 0.000 2.168 75 G HA2 -0.327 3.595 3.960 -0.064 0.000 0.263 75 G HA3 -0.327 3.595 3.960 -0.064 0.000 0.263 75 G C 0.076 174.977 174.900 0.002 0.000 0.977 75 G CA 0.601 45.701 45.100 0.001 0.000 0.659 75 G HN 0.391 nan 8.290 nan 0.000 0.533 76 T N 0.477 115.033 114.554 0.004 0.000 2.812 76 T HA 0.574 4.885 4.350 -0.064 0.000 0.282 76 T C -0.646 174.065 174.700 0.017 0.000 0.990 76 T CA -0.480 61.624 62.100 0.006 0.000 0.960 76 T CB 2.178 71.048 68.868 0.003 0.000 0.948 76 T HN 0.606 nan 8.240 nan 0.000 0.438 77 L N 4.004 125.241 121.223 0.022 0.000 2.287 77 L HA 0.717 5.019 4.340 -0.064 0.000 0.287 77 L C -0.570 176.327 176.870 0.045 0.000 1.022 77 L CA 0.194 55.065 54.840 0.051 0.000 0.814 77 L CB 1.102 43.187 42.059 0.043 0.000 1.217 77 L HN 0.658 nan 8.230 nan 0.000 0.420 78 T N 3.709 118.307 114.554 0.073 0.000 2.928 78 T HA 0.351 4.663 4.350 -0.064 0.000 0.296 78 T C -0.666 174.087 174.700 0.089 0.000 1.000 78 T CA -0.402 61.729 62.100 0.052 0.000 0.989 78 T CB 0.864 69.751 68.868 0.030 0.000 1.005 78 T HN 0.613 nan 8.240 nan 0.000 0.442 79 c N 4.084 122.711 118.600 0.045 0.000 2.514 79 c HA 0.374 4.905 4.570 -0.064 0.000 0.392 79 c C 1.113 175.230 174.090 0.045 0.000 1.294 79 c CA -0.809 55.547 56.329 0.044 0.000 1.957 79 c CB -0.629 41.848 42.510 -0.055 0.000 2.541 79 c HN 0.779 nan 8.230 nan 0.000 0.569 80 K N 1.750 122.195 120.400 0.076 0.000 2.102 80 K HA 0.296 4.577 4.320 -0.064 0.000 0.244 80 K C 1.358 177.981 176.600 0.039 0.000 1.021 80 K CA -0.037 56.282 56.287 0.053 0.000 0.913 80 K CB 0.604 33.140 32.500 0.061 0.000 1.062 80 K HN 0.872 nan 8.250 nan 0.000 0.485 81 G N 0.955 109.772 108.800 0.028 0.000 2.534 81 G HA2 -0.172 3.749 3.960 -0.064 0.000 0.217 81 G HA3 -0.172 3.749 3.960 -0.064 0.000 0.217 81 G C 0.680 175.595 174.900 0.025 0.000 1.128 81 G CA 0.412 45.524 45.100 0.020 0.000 0.784 81 G HN 0.755 nan 8.290 nan 0.000 0.542 82 D N 0.448 120.868 120.400 0.034 0.000 2.336 82 D HA -0.017 4.585 4.640 -0.064 0.000 0.229 82 D C 0.099 176.426 176.300 0.045 0.000 1.061 82 D CA -0.295 53.726 54.000 0.036 0.000 0.875 82 D CB -0.297 40.524 40.800 0.036 0.000 0.904 82 D HN 0.015 nan 8.370 nan 0.000 0.525 83 N N 2.245 120.975 118.700 0.050 0.000 2.520 83 N HA 0.021 4.722 4.740 -0.064 0.000 0.273 83 N C 0.483 176.015 175.510 0.036 0.000 1.155 83 N CA -0.265 52.819 53.050 0.058 0.000 0.967 83 N CB 0.889 39.412 38.487 0.060 0.000 1.092 83 N HN 0.327 nan 8.380 nan 0.000 0.457 84 N N 0.673 119.395 118.700 0.037 0.000 2.294 84 N HA 0.095 4.797 4.740 -0.064 0.000 0.248 84 N C 0.969 176.489 175.510 0.016 0.000 1.300 84 N CA -0.206 52.858 53.050 0.024 0.000 0.925 84 N CB 0.081 38.582 38.487 0.023 0.000 1.188 84 N HN 0.412 nan 8.380 nan 0.000 0.512 85 A N -0.289 122.536 122.820 0.008 0.000 1.917 85 A HA -0.214 4.067 4.320 -0.064 0.000 0.219 85 A C 2.586 180.168 177.584 -0.003 0.000 1.182 85 A CA 1.994 54.031 52.037 -0.000 0.000 0.633 85 A CB -1.433 17.566 19.000 -0.002 0.000 0.819 85 A HN 0.851 nan 8.150 nan 0.000 0.448 86 c N -0.817 117.785 118.600 0.003 0.000 2.436 86 c HA 0.085 4.616 4.570 -0.064 0.000 0.277 86 c C 3.169 177.265 174.090 0.010 0.000 1.241 86 c CA 1.412 57.742 56.329 0.001 0.000 1.721 86 c CB -1.387 41.128 42.510 0.008 0.000 2.043 86 c HN 0.707 nan 8.230 nan 0.000 0.472 87 A N 0.571 123.416 122.820 0.042 0.000 1.908 87 A HA 0.056 4.338 4.320 -0.064 0.000 0.218 87 A C 2.512 180.108 177.584 0.020 0.000 1.181 87 A CA 2.548 54.641 52.037 0.093 0.000 0.627 87 A CB -1.287 17.791 19.000 0.131 0.000 0.818 87 A HN 0.949 nan 8.150 nan 0.000 0.445 88 A N -0.694 122.121 122.820 -0.007 0.000 1.877 88 A HA -0.084 4.197 4.320 -0.064 0.000 0.216 88 A C 2.470 180.002 177.584 -0.087 0.000 1.186 88 A CA 2.159 54.168 52.037 -0.048 0.000 0.620 88 A CB -0.921 18.064 19.000 -0.024 0.000 0.822 88 A HN 0.460 nan 8.150 nan 0.000 0.443 89 S N -0.547 115.114 115.700 -0.065 0.000 2.356 89 S HA -0.122 4.309 4.470 -0.064 0.000 0.223 89 S C 1.912 176.450 174.600 -0.103 0.000 1.032 89 S CA 1.480 59.638 58.200 -0.071 0.000 1.005 89 S CB -0.445 62.726 63.200 -0.049 0.000 0.867 89 S HN 0.343 nan 8.310 nan 0.000 0.449 90 V N 0.625 120.471 119.914 -0.114 0.000 2.358 90 V HA -0.190 3.892 4.120 -0.064 0.000 0.246 90 V C 2.527 178.443 176.094 -0.296 0.000 1.047 90 V CA 1.529 63.745 62.300 -0.140 0.000 1.035 90 V CB -0.799 30.972 31.823 -0.086 0.000 0.658 90 V HN 0.704 nan 8.190 nan 0.000 0.452 91 c N 0.479 118.739 118.600 -0.566 0.000 2.413 91 c HA -0.220 4.311 4.570 -0.064 0.000 0.276 91 c C 2.563 176.354 174.090 -0.498 0.000 1.248 91 c CA 1.873 57.574 56.329 -1.048 0.000 1.742 91 c CB -1.025 40.932 42.510 -0.921 0.000 2.017 91 c HN 0.718 nan 8.230 nan 0.000 0.481 92 D N -0.979 119.251 120.400 -0.283 0.000 2.183 92 D HA -0.088 4.514 4.640 -0.064 0.000 0.203 92 D C 2.159 178.377 176.300 -0.135 0.000 0.969 92 D CA 1.425 55.322 54.000 -0.172 0.000 0.842 92 D CB -0.099 40.632 40.800 -0.115 0.000 0.957 92 D HN 0.589 nan 8.370 nan 0.000 0.484 93 c N 0.433 118.964 118.600 -0.116 0.000 2.429 93 c HA -0.082 4.450 4.570 -0.064 0.000 0.277 93 c C 2.143 176.204 174.090 -0.048 0.000 1.262 93 c CA 0.520 56.810 56.329 -0.066 0.000 1.733 93 c CB -0.742 41.758 42.510 -0.018 0.000 2.010 93 c HN 0.408 nan 8.230 nan 0.000 0.483 94 D N 0.082 120.408 120.400 -0.125 0.000 2.123 94 D HA -0.094 4.507 4.640 -0.064 0.000 0.200 94 D C 2.321 178.548 176.300 -0.122 0.000 0.976 94 D CA 0.838 54.706 54.000 -0.220 0.000 0.831 94 D CB -0.504 40.213 40.800 -0.139 0.000 0.974 94 D HN 0.479 nan 8.370 nan 0.000 0.469 95 R N 0.474 120.880 120.500 -0.158 0.000 2.073 95 R HA -0.050 4.252 4.340 -0.064 0.000 0.234 95 R C 2.310 178.534 176.300 -0.126 0.000 1.134 95 R CA 0.834 56.858 56.100 -0.127 0.000 0.952 95 R CB -0.346 29.880 30.300 -0.124 0.000 0.850 95 R HN 0.164 nan 8.270 nan 0.000 0.433 96 L N 0.363 121.513 121.223 -0.121 0.000 2.141 96 L HA -0.096 4.206 4.340 -0.064 0.000 0.209 96 L C 2.706 179.478 176.870 -0.163 0.000 1.094 96 L CA 1.146 55.919 54.840 -0.111 0.000 0.763 96 L CB -0.454 41.557 42.059 -0.080 0.000 0.908 96 L HN 0.345 nan 8.230 nan 0.000 0.437 97 A N 0.042 122.715 122.820 -0.245 0.000 1.873 97 A HA -0.135 4.147 4.320 -0.064 0.000 0.215 97 A C 2.551 179.633 177.584 -0.838 0.000 1.186 97 A CA 1.576 53.303 52.037 -0.517 0.000 0.616 97 A CB -0.705 17.865 19.000 -0.716 0.000 0.823 97 A HN 0.371 nan 8.150 nan 0.000 0.442 98 A N 0.010 122.495 122.820 -0.558 0.000 1.908 98 A HA -0.119 4.162 4.320 -0.064 0.000 0.218 98 A C 2.122 179.540 177.584 -0.278 0.000 1.181 98 A CA 1.627 53.367 52.037 -0.496 0.000 0.627 98 A CB -0.651 18.188 19.000 -0.268 0.000 0.818 98 A HN 0.509 nan 8.150 nan 0.000 0.445 99 I N -1.153 119.307 120.570 -0.183 0.000 2.226 99 I HA -0.291 3.840 4.170 -0.064 0.000 0.245 99 I C 2.676 178.764 176.117 -0.048 0.000 1.100 99 I CA 1.170 62.416 61.300 -0.090 0.000 1.374 99 I CB -0.495 37.465 38.000 -0.068 0.000 1.057 99 I HN 0.527 nan 8.210 nan 0.000 0.413 100 c N 0.892 119.453 118.600 -0.066 0.000 2.413 100 c HA -0.222 4.309 4.570 -0.064 0.000 0.276 100 c C 2.841 177.041 174.090 0.183 0.000 1.236 100 c CA 0.758 57.110 56.329 0.039 0.000 1.735 100 c CB -1.064 41.469 42.510 0.038 0.000 2.031 100 c HN 0.432 nan 8.230 nan 0.000 0.474 101 F N 1.657 121.551 119.950 -0.093 0.000 2.161 101 F HA -0.044 4.446 4.527 -0.062 0.000 0.300 101 F C 2.595 178.370 175.800 -0.041 0.000 1.089 101 F CA 1.223 59.151 58.000 -0.120 0.000 1.282 101 F CB -1.626 37.108 39.000 -0.443 0.000 1.010 101 F HN 0.318 nan 8.300 nan 0.000 0.485 102 A N -0.344 122.554 122.820 0.130 0.000 2.066 102 A HA 0.098 4.379 4.320 -0.064 0.000 0.218 102 A C 2.476 180.109 177.584 0.081 0.000 1.157 102 A CA 1.487 53.574 52.037 0.084 0.000 0.670 102 A CB -1.201 17.817 19.000 0.030 0.000 0.804 102 A HN 0.375 nan 8.150 nan 0.000 0.453 103 G N -1.421 107.428 108.800 0.081 0.000 2.887 103 G HA2 0.444 4.365 3.960 -0.064 0.000 0.211 103 G HA3 0.444 4.365 3.960 -0.064 0.000 0.211 103 G C 0.538 175.483 174.900 0.075 0.000 1.152 103 G CA 0.688 45.827 45.100 0.065 0.000 0.769 103 G HN 0.729 nan 8.290 nan 0.000 0.541 104 A N 0.693 123.574 122.820 0.101 0.000 2.303 104 A HA 0.761 5.042 4.320 -0.064 0.000 0.317 104 A C -2.479 175.158 177.584 0.088 0.000 1.149 104 A CA -1.257 50.831 52.037 0.085 0.000 0.822 104 A CB 0.841 19.891 19.000 0.083 0.000 1.131 104 A HN 0.103 nan 8.150 nan 0.000 0.493 105 P HA 0.253 nan 4.420 nan 0.000 0.275 105 P C -1.338 176.016 177.300 0.090 0.000 1.228 105 P CA 0.139 63.288 63.100 0.083 0.000 0.786 105 P CB 0.236 31.974 31.700 0.064 0.000 0.927 106 Y N 2.562 122.853 120.300 -0.014 0.000 2.385 106 Y HA 0.345 4.859 4.550 -0.060 0.000 0.341 106 Y C -0.034 175.904 175.900 0.064 0.000 0.965 106 Y CA -0.682 57.393 58.100 -0.042 0.000 1.180 106 Y CB 0.595 38.966 38.460 -0.150 0.000 1.139 106 Y HN 0.244 nan 8.280 nan 0.000 0.502 107 N N 5.110 123.787 118.700 -0.038 0.000 2.457 107 N HA 0.087 4.788 4.740 -0.064 0.000 0.250 107 N C 0.308 175.790 175.510 -0.046 0.000 0.982 107 N CA -0.104 52.956 53.050 0.016 0.000 0.941 107 N CB 0.755 39.248 38.487 0.009 0.000 1.120 107 N HN 0.766 nan 8.380 nan 0.000 0.505 108 D N 2.658 123.108 120.400 0.083 0.000 2.221 108 D HA -0.145 4.456 4.640 -0.064 0.000 0.204 108 D C 1.267 177.577 176.300 0.017 0.000 0.982 108 D CA 0.896 54.965 54.000 0.116 0.000 0.857 108 D CB 0.220 41.085 40.800 0.107 0.000 0.934 108 D HN 0.692 nan 8.370 nan 0.000 0.475 109 A N 0.826 123.621 122.820 -0.042 0.000 2.015 109 A HA -0.143 4.138 4.320 -0.064 0.000 0.219 109 A C 1.803 179.284 177.584 -0.172 0.000 1.163 109 A CA 1.041 53.033 52.037 -0.076 0.000 0.646 109 A CB -0.552 18.409 19.000 -0.065 0.000 0.806 109 A HN 0.251 nan 8.150 nan 0.000 0.448 110 N N -2.238 116.260 118.700 -0.337 0.000 2.336 110 N HA 0.083 4.785 4.740 -0.064 0.000 0.189 110 N C -0.136 174.895 175.510 -0.799 0.000 1.113 110 N CA -0.294 52.375 53.050 -0.636 0.000 0.858 110 N CB 0.090 38.032 38.487 -0.907 0.000 0.970 110 N HN 0.570 nan 8.380 nan 0.000 0.471 111 Y N 2.377 122.339 120.300 -0.565 0.000 2.425 111 Y HA -0.018 4.499 4.550 -0.054 0.000 0.331 111 Y C 0.890 176.684 175.900 -0.178 0.000 1.157 111 Y CA -0.333 57.604 58.100 -0.273 0.000 1.372 111 Y CB 0.157 38.609 38.460 -0.014 0.000 1.253 111 Y HN 0.168 nan 8.280 nan 0.000 0.536 112 N N 4.702 122.934 118.700 -0.780 0.000 2.714 112 N HA -0.254 4.448 4.740 -0.064 0.000 0.253 112 N C -0.687 174.648 175.510 -0.291 0.000 1.024 112 N CA 0.451 53.153 53.050 -0.581 0.000 0.726 112 N CB -0.841 37.264 38.487 -0.637 0.000 0.908 112 N HN 0.730 nan 8.380 nan 0.000 0.542 113 I N -2.542 117.874 120.570 -0.256 0.000 2.886 113 I HA 0.284 4.416 4.170 -0.064 0.000 0.299 113 I C 0.583 176.616 176.117 -0.140 0.000 1.044 113 I CA -0.552 60.639 61.300 -0.180 0.000 1.310 113 I CB 0.651 38.541 38.000 -0.184 0.000 1.441 113 I HN -0.079 nan 8.210 nan 0.000 0.578 114 D N 3.797 124.133 120.400 -0.106 0.000 2.383 114 D HA 0.175 4.777 4.640 -0.064 0.000 0.245 114 D C 0.988 177.240 176.300 -0.080 0.000 1.263 114 D CA 0.046 53.996 54.000 -0.083 0.000 0.936 114 D CB 0.596 41.357 40.800 -0.065 0.000 1.053 114 D HN 0.621 nan 8.370 nan 0.000 0.507 115 L N 3.259 124.433 121.223 -0.083 0.000 2.046 115 L HA -0.185 4.116 4.340 -0.064 0.000 0.208 115 L C 2.307 179.136 176.870 -0.067 0.000 1.077 115 L CA 1.023 55.813 54.840 -0.084 0.000 0.747 115 L CB -0.329 41.681 42.059 -0.083 0.000 0.896 115 L HN 0.278 nan 8.230 nan 0.000 0.432 116 K N 0.292 120.660 120.400 -0.053 0.000 2.147 116 K HA -0.111 4.170 4.320 -0.064 0.000 0.205 116 K C 2.201 178.778 176.600 -0.038 0.000 1.049 116 K CA 1.383 57.645 56.287 -0.041 0.000 0.936 116 K CB -0.203 32.277 32.500 -0.033 0.000 0.722 116 K HN 0.321 nan 8.250 nan 0.000 0.446 117 A N 0.929 123.724 122.820 -0.041 0.000 1.943 117 A HA 0.005 4.286 4.320 -0.064 0.000 0.213 117 A C 1.789 179.350 177.584 -0.038 0.000 1.181 117 A CA 0.741 52.757 52.037 -0.036 0.000 0.653 117 A CB 0.068 19.047 19.000 -0.037 0.000 0.833 117 A HN 0.132 nan 8.150 nan 0.000 0.451 118 R N -2.044 118.427 120.500 -0.048 0.000 2.404 118 R HA 0.180 4.481 4.340 -0.064 0.000 0.237 118 R C -0.149 176.122 176.300 -0.049 0.000 0.907 118 R CA 0.268 56.340 56.100 -0.048 0.000 1.063 118 R CB 0.362 30.626 30.300 -0.059 0.000 1.134 118 R HN 0.420 nan 8.270 nan 0.000 0.529 119 c N 1.830 120.395 118.600 -0.059 0.000 2.557 119 c HA 0.370 4.902 4.570 -0.064 0.000 0.281 119 c C -0.008 174.049 174.090 -0.056 0.000 1.490 119 c CA -1.149 55.136 56.329 -0.074 0.000 1.771 119 c CB -1.417 41.017 42.510 -0.128 0.000 2.887 119 c HN 0.310 nan 8.230 nan 0.000 0.527 120 N N 0.000 118.681 118.700 -0.031 0.000 1.763 120 N HA 0.000 4.701 4.740 -0.064 0.000 0.220 120 N CA 0.000 53.040 53.050 -0.017 0.000 0.885 120 N CB 0.000 38.479 38.487 -0.014 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667