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 1zm6_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLYQFKNMIQ cTVPSXRSWA DFADYGcYcG KGGSGTPVDD LDRccQTHDN DATA SEQUENCE cYNEAENISG cRPYFKTYSY EcTQGTLTcK GDNNAcAASV cDcDRLAAIc DATA SEQUENCE FAGAPYNDDN 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 0.000 175.474 175.510 -0.059 0.000 1.280 1 N CA 0.000 52.927 53.050 -0.205 0.000 0.885 1 N CB 0.000 38.414 38.487 -0.121 0.000 1.341 2 L N -0.147 121.104 121.223 0.047 0.000 2.447 2 L HA -0.005 4.335 4.340 -0.001 0.000 0.225 2 L C 1.596 178.522 176.870 0.093 0.000 1.148 2 L CA 1.420 56.357 54.840 0.163 0.000 0.808 2 L CB -1.122 41.054 42.059 0.195 0.000 0.928 2 L HN 0.704 nan 8.230 nan 0.000 0.448 3 Y N -0.150 120.114 120.300 -0.059 0.000 2.231 3 Y HA -0.159 4.390 4.550 -0.001 0.000 0.294 3 Y C 2.448 178.299 175.900 -0.081 0.000 1.120 3 Y CA 1.415 59.455 58.100 -0.098 0.000 1.141 3 Y CB -0.126 38.293 38.460 -0.068 0.000 1.022 3 Y HN 0.242 nan 8.280 nan 0.000 0.523 4 Q N -1.023 118.688 119.800 -0.147 0.000 2.119 4 Q HA -0.148 4.192 4.340 -0.001 0.000 0.201 4 Q C 2.071 177.964 176.000 -0.180 0.000 0.972 4 Q CA 1.562 57.215 55.803 -0.251 0.000 0.847 4 Q CB -0.448 28.028 28.738 -0.436 0.000 0.903 4 Q HN 0.489 nan 8.270 nan 0.000 0.433 5 F N 2.331 122.156 119.950 -0.208 0.000 2.134 5 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 5 F C 2.152 177.846 175.800 -0.177 0.000 1.097 5 F CA 1.490 59.397 58.000 -0.156 0.000 1.264 5 F CB -0.276 38.679 39.000 -0.074 0.000 1.001 5 F HN -0.106 nan 8.300 nan 0.000 0.479 6 K N 0.280 120.543 120.400 -0.228 0.000 2.009 6 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 6 K C 1.976 178.379 176.600 -0.328 0.000 1.049 6 K CA 1.891 57.922 56.287 -0.426 0.000 0.929 6 K CB -0.456 31.666 32.500 -0.630 0.000 0.714 6 K HN 0.269 nan 8.250 nan 0.000 0.440 7 N N 0.339 118.855 118.700 -0.307 0.000 2.289 7 N HA -0.124 4.616 4.740 -0.001 0.000 0.184 7 N C 1.860 177.355 175.510 -0.026 0.000 1.016 7 N CA 1.229 54.179 53.050 -0.167 0.000 0.872 7 N CB -0.041 38.358 38.487 -0.147 0.000 0.973 7 N HN 0.363 nan 8.380 nan 0.000 0.433 8 M N 0.548 120.121 119.600 -0.044 0.000 2.077 8 M HA -0.083 4.397 4.480 -0.001 0.000 0.261 8 M C 2.130 178.392 176.300 -0.062 0.000 1.070 8 M CA 1.229 56.527 55.300 -0.004 0.000 1.125 8 M CB -0.338 32.240 32.600 -0.038 0.000 1.339 8 M HN 0.052 nan 8.290 nan 0.000 0.409 9 I N 0.171 120.647 120.570 -0.158 0.000 2.151 9 I HA -0.347 3.823 4.170 -0.001 0.000 0.243 9 I C 2.292 178.405 176.117 -0.008 0.000 1.080 9 I CA 1.557 62.778 61.300 -0.131 0.000 1.339 9 I CB -0.592 37.309 38.000 -0.164 0.000 1.039 9 I HN 0.427 nan 8.210 nan 0.000 0.409 10 Q N -0.206 119.602 119.800 0.015 0.000 2.439 10 Q HA -0.201 4.139 4.340 -0.001 0.000 0.211 10 Q C 2.224 178.249 176.000 0.041 0.000 0.978 10 Q CA 1.568 57.407 55.803 0.061 0.000 0.897 10 Q CB -0.147 28.623 28.738 0.053 0.000 0.956 10 Q HN 0.784 nan 8.270 nan 0.000 0.483 11 c N -2.423 116.192 118.600 0.025 0.000 3.070 11 c HA 0.268 4.838 4.570 -0.001 0.000 0.280 11 c C 2.221 176.323 174.090 0.019 0.000 1.264 11 c CA 0.301 56.646 56.329 0.026 0.000 1.690 11 c CB -0.420 42.112 42.510 0.036 0.000 2.049 11 c HN 0.440 nan 8.230 nan 0.000 0.636 12 T N -1.878 112.682 114.554 0.010 0.000 3.000 12 T HA 0.247 4.596 4.350 -0.001 0.000 0.248 12 T C 0.442 175.152 174.700 0.017 0.000 1.034 12 T CA 0.578 62.680 62.100 0.003 0.000 1.060 12 T CB -0.035 68.818 68.868 -0.024 0.000 0.983 12 T HN 0.317 nan 8.240 nan 0.000 0.482 13 V N 2.762 122.696 119.914 0.032 0.000 2.361 13 V HA 0.351 4.471 4.120 -0.001 0.000 0.252 13 V C -1.932 174.204 176.094 0.069 0.000 0.986 13 V CA -1.529 60.807 62.300 0.062 0.000 1.033 13 V CB 0.744 32.626 31.823 0.098 0.000 1.282 13 V HN 0.076 nan 8.190 nan 0.000 0.514 14 P HA -0.149 nan 4.420 nan 0.000 0.215 14 P C 1.258 178.575 177.300 0.029 0.000 1.163 14 P CA 1.482 64.605 63.100 0.038 0.000 0.894 14 P CB 0.097 31.813 31.700 0.025 0.000 0.791 18 S N 3.964 119.599 115.700 -0.108 0.000 2.558 18 S HA -0.006 4.464 4.470 -0.001 0.000 0.288 18 S C 1.507 176.066 174.600 -0.068 0.000 1.318 18 S CA 0.026 58.152 58.200 -0.123 0.000 1.056 18 S CB 0.259 63.285 63.200 -0.289 0.000 0.853 18 S HN 0.675 nan 8.310 nan 0.000 0.505 19 W N 4.094 125.443 121.300 0.081 0.000 2.374 19 W HA -0.062 4.598 4.660 -0.000 0.000 0.288 19 W C 1.700 178.317 176.519 0.164 0.000 1.218 19 W CA 0.803 58.245 57.345 0.161 0.000 1.245 19 W CB -1.668 27.826 29.460 0.057 0.000 1.126 19 W HN 0.823 nan 8.180 nan 0.000 0.545 20 A N 2.141 124.398 122.820 -0.939 0.000 1.948 20 A HA -0.284 4.036 4.320 -0.001 0.000 0.220 20 A C 1.575 179.039 177.584 -0.200 0.000 1.177 20 A CA 2.420 53.989 52.037 -0.781 0.000 0.636 20 A CB -1.127 17.331 19.000 -0.904 0.000 0.815 20 A HN 0.239 nan 8.150 nan 0.000 0.449 21 D N -1.221 118.998 120.400 -0.301 0.000 2.271 21 D HA -0.142 4.498 4.640 -0.001 0.000 0.207 21 D C 0.853 177.034 176.300 -0.199 0.000 0.983 21 D CA 1.237 55.011 54.000 -0.377 0.000 0.878 21 D CB -0.290 40.021 40.800 -0.815 0.000 0.920 21 D HN 0.602 nan 8.370 nan 0.000 0.479 22 F N -0.889 119.147 119.950 0.144 0.000 2.678 22 F HA 0.410 4.937 4.527 -0.000 0.000 0.305 22 F C 1.968 177.864 175.800 0.159 0.000 1.090 22 F CA -0.283 57.756 58.000 0.065 0.000 1.272 22 F CB 0.093 38.992 39.000 -0.168 0.000 1.060 22 F HN -0.125 nan 8.300 nan 0.000 0.576 23 A N -1.124 121.911 122.820 0.358 0.000 2.169 23 A HA 0.003 4.322 4.320 -0.001 0.000 0.212 23 A C 0.449 178.160 177.584 0.210 0.000 1.153 23 A CA 1.109 53.343 52.037 0.329 0.000 0.756 23 A CB -0.117 19.101 19.000 0.364 0.000 0.813 23 A HN 0.170 nan 8.150 nan 0.000 0.471 24 D N -1.610 118.870 120.400 0.134 0.000 2.527 24 D HA 0.305 4.945 4.640 -0.001 0.000 0.242 24 D C -1.819 174.351 176.300 -0.216 0.000 1.285 24 D CA -0.229 53.711 54.000 -0.100 0.000 0.886 24 D CB 0.015 40.643 40.800 -0.286 0.000 1.402 24 D HN 0.146 nan 8.370 nan 0.000 0.528 25 Y N 1.657 121.878 120.300 -0.131 0.000 2.534 25 Y HA 0.513 5.063 4.550 -0.001 0.000 0.345 25 Y C 0.790 176.653 175.900 -0.062 0.000 1.031 25 Y CA 0.626 58.657 58.100 -0.116 0.000 1.022 25 Y CB 1.686 40.121 38.460 -0.041 0.000 1.292 25 Y HN 0.451 nan 8.280 nan 0.000 0.459 26 G N 2.224 110.819 108.800 -0.340 0.000 2.574 26 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.295 26 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.295 26 G C 0.818 175.705 174.900 -0.023 0.000 1.300 26 G CA 0.245 45.275 45.100 -0.115 0.000 0.944 26 G HN 1.004 nan 8.290 nan 0.000 0.551 27 c N -1.583 117.054 118.600 0.062 0.000 2.590 27 c HA 0.374 4.944 4.570 -0.001 0.000 0.272 27 c C 2.047 176.002 174.090 -0.226 0.000 1.338 27 c CA 1.239 57.524 56.329 -0.074 0.000 1.746 27 c CB -0.918 41.546 42.510 -0.076 0.000 2.020 27 c HN 0.496 nan 8.230 nan 0.000 0.531 28 Y N -1.348 119.010 120.300 0.096 0.000 2.481 28 Y HA 0.273 4.823 4.550 -0.001 0.000 0.247 28 Y C 1.113 177.116 175.900 0.173 0.000 1.151 28 Y CA -0.234 57.940 58.100 0.123 0.000 1.238 28 Y CB -0.086 38.446 38.460 0.119 0.000 1.179 28 Y HN 0.136 nan 8.280 nan 0.000 0.524 29 c N 1.505 120.285 118.600 0.301 0.000 2.225 29 c HA 0.641 5.211 4.570 -0.001 0.000 0.328 29 c C 1.445 175.679 174.090 0.240 0.000 1.187 29 c CA 0.263 56.770 56.329 0.297 0.000 1.665 29 c CB -0.539 42.142 42.510 0.284 0.000 2.253 29 c HN 0.935 nan 8.230 nan 0.000 0.497 30 G N 3.915 112.873 108.800 0.264 0.000 4.794 30 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.275 30 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.275 30 G C 0.123 175.125 174.900 0.169 0.000 1.648 30 G CA 0.095 45.334 45.100 0.232 0.000 1.154 30 G HN 0.630 nan 8.290 nan 0.000 0.680 31 K N 2.866 123.321 120.400 0.091 0.000 2.412 31 K HA 0.503 4.822 4.320 -0.001 0.000 0.281 31 K C 1.748 178.355 176.600 0.012 0.000 1.027 31 K CA 1.445 57.756 56.287 0.040 0.000 0.989 31 K CB 0.417 32.911 32.500 -0.011 0.000 0.935 31 K HN 1.229 nan 8.250 nan 0.000 0.475 32 G N 2.968 111.777 108.800 0.016 0.000 3.984 32 G HA2 -0.172 3.788 3.960 -0.001 0.000 0.253 32 G HA3 -0.172 3.788 3.960 -0.001 0.000 0.253 32 G C 0.770 175.590 174.900 -0.134 0.000 0.873 32 G CA 1.239 46.331 45.100 -0.014 0.000 0.733 32 G HN 1.067 nan 8.290 nan 0.000 1.445 33 G N -2.722 105.927 108.800 -0.251 0.000 2.530 33 G HA2 0.510 4.470 3.960 -0.001 0.000 0.081 33 G HA3 0.510 4.470 3.960 -0.001 0.000 0.081 33 G C 0.263 174.880 174.900 -0.472 0.000 1.062 33 G CA 1.316 46.040 45.100 -0.628 0.000 1.108 33 G HN 2.617 nan 8.290 nan 0.000 0.466 34 S N -1.044 114.364 115.700 -0.486 0.000 3.080 34 S HA 0.498 4.968 4.470 -0.001 0.000 0.790 34 S C 0.858 175.450 174.600 -0.014 0.000 0.736 34 S CA 1.036 59.184 58.200 -0.085 0.000 1.493 34 S CB -1.343 61.827 63.200 -0.051 0.000 1.047 34 S HN 3.280 nan 8.310 nan 0.000 0.709 35 G N 1.990 110.884 108.800 0.157 0.000 2.354 35 G HA2 0.419 4.378 3.960 -0.001 0.000 0.582 35 G HA3 0.419 4.378 3.960 -0.001 0.000 0.582 35 G C -0.464 174.589 174.900 0.256 0.000 1.316 35 G CA -0.236 44.950 45.100 0.143 0.000 0.995 35 G HN 1.732 nan 8.290 nan 0.000 0.573 36 T N 2.949 117.597 114.554 0.158 0.000 2.851 36 T HA 0.501 4.851 4.350 -0.001 0.000 0.298 36 T C -2.088 172.714 174.700 0.171 0.000 0.977 36 T CA -0.109 62.069 62.100 0.130 0.000 1.126 36 T CB 1.063 69.972 68.868 0.068 0.000 0.916 36 T HN 0.433 nan 8.240 nan 0.000 0.529 37 P HA 0.023 nan 4.420 nan 0.000 0.263 37 P C 1.277 178.642 177.300 0.109 0.000 1.195 37 P CA -0.252 62.938 63.100 0.148 0.000 0.762 37 P CB 0.353 32.051 31.700 -0.004 0.000 0.799 38 V N 0.615 120.599 119.914 0.116 0.000 2.469 38 V HA -0.144 3.975 4.120 -0.001 0.000 0.251 38 V C 0.610 176.741 176.094 0.061 0.000 1.064 38 V CA 2.016 64.350 62.300 0.057 0.000 1.066 38 V CB -1.300 30.524 31.823 0.002 0.000 0.667 38 V HN 0.662 nan 8.190 nan 0.000 0.461 39 D N -3.542 116.918 120.400 0.099 0.000 2.725 39 D HA 0.128 4.767 4.640 -0.001 0.000 0.292 39 D C 0.193 176.549 176.300 0.093 0.000 1.288 39 D CA -0.051 54.003 54.000 0.090 0.000 0.784 39 D CB 0.023 40.882 40.800 0.099 0.000 1.308 39 D HN -0.052 nan 8.370 nan 0.000 0.429 40 D N -0.350 120.090 120.400 0.067 0.000 2.157 40 D HA -0.181 4.459 4.640 -0.001 0.000 0.191 40 D C 1.849 178.185 176.300 0.059 0.000 1.004 40 D CA 1.427 55.459 54.000 0.054 0.000 0.854 40 D CB 0.006 40.834 40.800 0.047 0.000 0.936 40 D HN 0.286 nan 8.370 nan 0.000 0.446 41 L N 1.112 122.358 121.223 0.039 0.000 2.201 41 L HA -0.122 4.218 4.340 -0.001 0.000 0.212 41 L C 1.585 178.468 176.870 0.023 0.000 1.105 41 L CA 1.701 56.512 54.840 -0.049 0.000 0.775 41 L CB -0.418 41.455 42.059 -0.309 0.000 0.913 41 L HN -0.197 nan 8.230 nan 0.000 0.440 42 D N -0.808 119.684 120.400 0.153 0.000 2.194 42 D HA -0.101 4.538 4.640 -0.001 0.000 0.204 42 D C 2.268 178.645 176.300 0.128 0.000 0.964 42 D CA 0.806 54.945 54.000 0.232 0.000 0.846 42 D CB 0.154 41.121 40.800 0.277 0.000 0.962 42 D HN 0.282 nan 8.370 nan 0.000 0.490 43 R N -0.560 119.977 120.500 0.061 0.000 2.092 43 R HA -0.043 4.297 4.340 -0.001 0.000 0.231 43 R C 2.488 178.802 176.300 0.024 0.000 1.119 43 R CA 0.972 57.064 56.100 -0.014 0.000 0.970 43 R CB -0.474 29.823 30.300 -0.005 0.000 0.864 43 R HN 0.262 nan 8.270 nan 0.000 0.440 44 c N -0.154 118.509 118.600 0.105 0.000 2.413 44 c HA -0.169 4.401 4.570 -0.001 0.000 0.276 44 c C 2.923 177.158 174.090 0.241 0.000 1.236 44 c CA 0.438 56.875 56.329 0.180 0.000 1.735 44 c CB -0.765 41.947 42.510 0.336 0.000 2.031 44 c HN 0.632 nan 8.230 nan 0.000 0.474 45 c N -0.383 118.401 118.600 0.307 0.000 2.446 45 c HA -0.147 4.422 4.570 -0.001 0.000 0.277 45 c C 2.758 176.993 174.090 0.242 0.000 1.275 45 c CA 1.162 57.710 56.329 0.366 0.000 1.727 45 c CB -1.591 41.156 42.510 0.394 0.000 2.010 45 c HN 0.695 nan 8.230 nan 0.000 0.486 46 Q N 0.730 120.549 119.800 0.032 0.000 2.077 46 Q HA -0.240 4.100 4.340 -0.001 0.000 0.206 46 Q C 1.982 177.906 176.000 -0.127 0.000 0.989 46 Q CA 2.469 58.066 55.803 -0.343 0.000 0.853 46 Q CB -0.279 27.916 28.738 -0.904 0.000 0.907 46 Q HN 0.631 nan 8.270 nan 0.000 0.418 47 T N 0.154 114.668 114.554 -0.067 0.000 2.833 47 T HA -0.177 4.172 4.350 -0.001 0.000 0.269 47 T C 1.502 176.194 174.700 -0.013 0.000 1.054 47 T CA 1.316 63.395 62.100 -0.036 0.000 1.135 47 T CB -0.371 68.486 68.868 -0.018 0.000 0.869 47 T HN 0.472 nan 8.240 nan 0.000 0.466 48 H N 0.909 119.930 119.070 -0.082 0.000 2.428 48 H HA -0.061 4.494 4.556 -0.000 0.000 0.296 48 H C 1.386 176.566 175.328 -0.246 0.000 1.062 48 H CA 1.158 57.099 56.048 -0.179 0.000 1.350 48 H CB 0.133 29.789 29.762 -0.177 0.000 1.403 48 H HN 0.225 nan 8.280 nan 0.000 0.533 49 D N 0.397 120.667 120.400 -0.218 0.000 2.144 49 D HA -0.121 4.519 4.640 -0.001 0.000 0.200 49 D C 1.920 178.171 176.300 -0.082 0.000 0.978 49 D CA 0.515 54.413 54.000 -0.169 0.000 0.833 49 D CB -0.241 40.641 40.800 0.136 0.000 0.961 49 D HN 0.363 nan 8.370 nan 0.000 0.470 50 N N 0.295 118.968 118.700 -0.045 0.000 2.120 50 N HA -0.130 4.610 4.740 -0.001 0.000 0.188 50 N C 1.951 177.448 175.510 -0.021 0.000 1.024 50 N CA 0.479 53.521 53.050 -0.014 0.000 0.852 50 N CB -0.845 37.630 38.487 -0.020 0.000 1.003 50 N HN 0.202 nan 8.380 nan 0.000 0.424 51 c N 0.588 119.150 118.600 -0.062 0.000 2.401 51 c HA -0.162 4.407 4.570 -0.001 0.000 0.276 51 c C 2.479 176.595 174.090 0.043 0.000 1.233 51 c CA 0.507 56.817 56.329 -0.031 0.000 1.753 51 c CB -1.390 41.084 42.510 -0.059 0.000 2.029 51 c HN 0.370 nan 8.230 nan 0.000 0.478 52 Y N 1.662 121.806 120.300 -0.259 0.000 2.181 52 Y HA -0.101 4.449 4.550 -0.001 0.000 0.288 52 Y C 2.559 178.400 175.900 -0.098 0.000 1.146 52 Y CA 1.676 59.642 58.100 -0.223 0.000 1.164 52 Y CB -0.969 37.305 38.460 -0.310 0.000 0.982 52 Y HN 0.439 nan 8.280 nan 0.000 0.515 53 N N 0.091 118.851 118.700 0.099 0.000 2.166 53 N HA -0.152 4.587 4.740 -0.001 0.000 0.186 53 N C 1.736 177.264 175.510 0.030 0.000 1.019 53 N CA 1.192 54.282 53.050 0.065 0.000 0.856 53 N CB -0.170 38.354 38.487 0.062 0.000 0.993 53 N HN 0.383 nan 8.380 nan 0.000 0.426 54 E N 1.043 121.253 120.200 0.017 0.000 2.072 54 E HA -0.030 4.320 4.350 -0.001 0.000 0.191 54 E C 1.910 178.503 176.600 -0.011 0.000 0.985 54 E CA 0.630 57.031 56.400 0.002 0.000 0.801 54 E CB -0.265 29.432 29.700 -0.005 0.000 0.750 54 E HN 0.295 nan 8.360 nan 0.000 0.452 55 A N 1.697 124.501 122.820 -0.027 0.000 1.940 55 A HA -0.193 4.127 4.320 -0.001 0.000 0.219 55 A C 1.955 179.511 177.584 -0.046 0.000 1.176 55 A CA 1.259 53.261 52.037 -0.057 0.000 0.631 55 A CB -0.366 18.560 19.000 -0.123 0.000 0.814 55 A HN 0.109 nan 8.150 nan 0.000 0.446 56 E N 0.251 120.433 120.200 -0.029 0.000 2.267 56 E HA -0.188 4.162 4.350 -0.001 0.000 0.197 56 E C 1.338 177.939 176.600 0.002 0.000 0.998 56 E CA 1.153 57.550 56.400 -0.005 0.000 0.830 56 E CB -0.346 29.369 29.700 0.025 0.000 0.751 56 E HN 0.669 nan 8.360 nan 0.000 0.491 57 N N 0.329 119.028 118.700 -0.001 0.000 2.309 57 N HA -0.043 4.696 4.740 -0.001 0.000 0.182 57 N C 0.631 176.140 175.510 -0.003 0.000 1.018 57 N CA 0.430 53.480 53.050 0.001 0.000 0.876 57 N CB 0.030 38.517 38.487 0.000 0.000 0.972 57 N HN 0.158 nan 8.380 nan 0.000 0.434 58 I N 1.561 122.125 120.570 -0.009 0.000 2.436 58 I HA -0.011 4.159 4.170 -0.001 0.000 0.289 58 I C 0.322 176.436 176.117 -0.004 0.000 1.083 58 I CA -0.462 60.833 61.300 -0.009 0.000 1.372 58 I CB 0.322 38.313 38.000 -0.015 0.000 1.408 58 I HN 0.102 nan 8.210 nan 0.000 0.516 59 S N 4.650 120.349 115.700 -0.001 0.000 2.552 59 S HA 0.243 4.712 4.470 -0.001 0.000 0.289 59 S C 1.206 175.808 174.600 0.003 0.000 1.304 59 S CA -0.116 58.085 58.200 0.002 0.000 1.063 59 S CB 1.027 64.228 63.200 0.002 0.000 0.848 59 S HN 1.169 nan 8.310 nan 0.000 0.499 60 G N 0.893 109.697 108.800 0.006 0.000 2.153 60 G HA2 -0.272 3.688 3.960 -0.001 0.000 0.252 60 G HA3 -0.272 3.688 3.960 -0.001 0.000 0.252 60 G C 0.164 175.072 174.900 0.013 0.000 0.994 60 G CA 0.014 45.119 45.100 0.008 0.000 0.698 60 G HN 1.288 nan 8.290 nan 0.000 0.521 61 c N 1.208 119.814 118.600 0.009 0.000 2.251 61 c HA 0.772 5.342 4.570 -0.001 0.000 0.323 61 c C 0.719 174.814 174.090 0.009 0.000 1.241 61 c CA -0.968 55.362 56.329 0.001 0.000 1.601 61 c CB -0.219 42.279 42.510 -0.020 0.000 2.251 61 c HN 0.414 nan 8.230 nan 0.000 0.488 62 R N 5.892 126.414 120.500 0.036 0.000 2.363 62 R HA 0.245 4.584 4.340 -0.001 0.000 0.297 62 R C -2.024 174.283 176.300 0.012 0.000 1.208 62 R CA -1.374 54.785 56.100 0.098 0.000 1.121 62 R CB 1.056 31.502 30.300 0.243 0.000 1.124 62 R HN 0.482 nan 8.270 nan 0.000 0.561 63 P HA -0.252 nan 4.420 nan 0.000 0.219 63 P C 0.359 177.327 177.300 -0.554 0.000 1.153 63 P CA 1.634 64.336 63.100 -0.664 0.000 0.865 63 P CB 0.111 31.005 31.700 -1.344 0.000 0.788 64 Y N -3.523 116.565 120.300 -0.354 0.000 2.365 64 Y HA 0.052 4.601 4.550 -0.001 0.000 0.293 64 Y C 1.811 177.352 175.900 -0.599 0.000 1.119 64 Y CA 0.910 58.733 58.100 -0.462 0.000 1.203 64 Y CB -0.543 37.482 38.460 -0.725 0.000 1.026 64 Y HN -0.081 nan 8.280 nan 0.000 0.549 65 F N -0.734 119.287 119.950 0.117 0.000 2.720 65 F HA 0.225 4.751 4.527 -0.001 0.000 0.301 65 F C 0.894 176.686 175.800 -0.013 0.000 1.103 65 F CA -0.435 57.594 58.000 0.049 0.000 1.291 65 F CB 0.039 39.064 39.000 0.042 0.000 1.086 65 F HN -0.374 nan 8.300 nan 0.000 0.592 66 K N 1.581 122.029 120.400 0.078 0.000 2.416 66 K HA 0.141 4.460 4.320 -0.001 0.000 0.283 66 K C -0.399 176.151 176.600 -0.084 0.000 1.037 66 K CA 0.356 56.656 56.287 0.022 0.000 0.995 66 K CB 0.192 32.700 32.500 0.013 0.000 0.938 66 K HN -0.072 nan 8.250 nan 0.000 0.475 67 T N 6.322 120.838 114.554 -0.063 0.000 2.733 67 T HA 0.317 4.667 4.350 -0.001 0.000 0.294 67 T C -0.680 173.978 174.700 -0.071 0.000 0.956 67 T CA -0.392 61.618 62.100 -0.149 0.000 0.987 67 T CB -0.152 68.691 68.868 -0.041 0.000 0.920 67 T HN 0.473 nan 8.240 nan 0.000 0.470 68 Y N 0.568 120.902 120.300 0.058 0.000 2.654 68 Y HA 0.821 5.370 4.550 -0.001 0.000 0.327 68 Y C 0.333 176.318 175.900 0.142 0.000 1.122 68 Y CA -2.122 56.015 58.100 0.062 0.000 1.227 68 Y CB 0.501 38.969 38.460 0.013 0.000 1.370 68 Y HN 0.418 nan 8.280 nan 0.000 0.528 69 S N 1.138 117.104 115.700 0.444 0.000 2.433 69 S HA 0.673 5.143 4.470 -0.001 0.000 0.310 69 S C -1.570 173.270 174.600 0.400 0.000 1.097 69 S CA -0.398 58.007 58.200 0.341 0.000 1.103 69 S CB -0.601 62.702 63.200 0.171 0.000 0.992 69 S HN 0.758 nan 8.310 nan 0.000 0.469 70 Y N 1.780 122.180 120.300 0.167 0.000 2.656 70 Y HA 0.789 5.338 4.550 -0.001 0.000 0.334 70 Y C -1.220 174.723 175.900 0.072 0.000 1.179 70 Y CA -1.264 56.896 58.100 0.101 0.000 1.050 70 Y CB 0.554 39.091 38.460 0.128 0.000 1.308 70 Y HN 0.647 nan 8.280 nan 0.000 0.456 71 E N 1.009 121.092 120.200 -0.195 0.000 2.413 71 E HA 0.642 4.992 4.350 -0.001 0.000 0.277 71 E C -2.201 174.339 176.600 -0.100 0.000 0.958 71 E CA -0.907 55.310 56.400 -0.306 0.000 0.779 71 E CB 2.187 31.791 29.700 -0.160 0.000 1.278 71 E HN 1.021 nan 8.360 nan 0.000 0.456 72 c N 2.919 121.456 118.600 -0.104 0.000 2.442 72 c HA 0.808 5.378 4.570 -0.001 0.000 0.335 72 c C -1.183 172.891 174.090 -0.027 0.000 1.134 72 c CA 0.452 56.774 56.329 -0.011 0.000 1.344 72 c CB -0.063 42.476 42.510 0.047 0.000 1.956 72 c HN 0.762 nan 8.230 nan 0.000 0.438 73 T N 2.039 116.583 114.554 -0.016 0.000 2.912 73 T HA 0.545 4.894 4.350 -0.001 0.000 0.299 73 T C -0.348 174.348 174.700 -0.007 0.000 1.052 73 T CA -0.385 61.705 62.100 -0.016 0.000 0.996 73 T CB 1.464 70.319 68.868 -0.022 0.000 1.070 73 T HN 0.757 nan 8.240 nan 0.000 0.465 74 Q N 0.908 120.705 119.800 -0.006 0.000 2.416 74 Q HA -0.186 4.154 4.340 -0.001 0.000 0.319 74 Q C 1.087 177.087 176.000 -0.000 0.000 1.318 74 Q CA 1.054 56.855 55.803 -0.003 0.000 0.915 74 Q CB -1.988 26.747 28.738 -0.004 0.000 1.184 74 Q HN 1.927 nan 8.270 nan 0.000 0.444 75 G N -0.709 108.092 108.800 0.002 0.000 2.221 75 G HA2 -0.308 3.652 3.960 -0.001 0.000 0.265 75 G HA3 -0.308 3.652 3.960 -0.001 0.000 0.265 75 G C -0.078 174.825 174.900 0.004 0.000 1.041 75 G CA 0.444 45.547 45.100 0.004 0.000 0.807 75 G HN 0.381 nan 8.290 nan 0.000 0.502 76 T N 0.098 114.654 114.554 0.005 0.000 2.881 76 T HA 0.530 4.880 4.350 -0.001 0.000 0.291 76 T C -0.627 174.082 174.700 0.015 0.000 0.990 76 T CA -0.599 61.504 62.100 0.005 0.000 0.976 76 T CB 2.082 70.950 68.868 0.001 0.000 0.970 76 T HN 0.409 nan 8.240 nan 0.000 0.438 77 L N 3.722 124.957 121.223 0.021 0.000 2.264 77 L HA 0.643 4.982 4.340 -0.001 0.000 0.289 77 L C -0.265 176.629 176.870 0.040 0.000 1.044 77 L CA 0.286 55.156 54.840 0.050 0.000 0.807 77 L CB 0.919 43.000 42.059 0.037 0.000 1.192 77 L HN 0.648 nan 8.230 nan 0.000 0.425 78 T N 4.097 118.689 114.554 0.065 0.000 2.848 78 T HA 0.347 4.697 4.350 -0.001 0.000 0.285 78 T C -0.820 173.922 174.700 0.070 0.000 0.995 78 T CA -0.298 61.828 62.100 0.042 0.000 0.970 78 T CB 0.812 69.692 68.868 0.020 0.000 0.976 78 T HN 0.578 nan 8.240 nan 0.000 0.441 79 c N 4.671 123.285 118.600 0.023 0.000 2.325 79 c HA 0.400 4.970 4.570 -0.001 0.000 0.347 79 c C 0.996 175.098 174.090 0.019 0.000 1.263 79 c CA -0.967 55.368 56.329 0.010 0.000 1.806 79 c CB -0.576 41.886 42.510 -0.080 0.000 2.405 79 c HN 0.798 nan 8.230 nan 0.000 0.537 80 K N 1.807 122.236 120.400 0.050 0.000 2.180 80 K HA 0.248 4.568 4.320 -0.001 0.000 0.251 80 K C 1.358 177.972 176.600 0.024 0.000 1.014 80 K CA 0.074 56.383 56.287 0.036 0.000 0.913 80 K CB 0.552 33.081 32.500 0.049 0.000 1.008 80 K HN 0.877 nan 8.250 nan 0.000 0.490 81 G N 1.033 109.843 108.800 0.017 0.000 2.511 81 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.217 81 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.217 81 G C 0.728 175.638 174.900 0.017 0.000 1.133 81 G CA 0.331 45.438 45.100 0.011 0.000 0.792 81 G HN 0.728 nan 8.290 nan 0.000 0.539 82 D N 1.010 121.425 120.400 0.026 0.000 2.351 82 D HA -0.078 4.562 4.640 -0.001 0.000 0.216 82 D C 0.546 176.867 176.300 0.034 0.000 0.968 82 D CA 0.008 54.026 54.000 0.029 0.000 0.899 82 D CB -0.490 40.329 40.800 0.033 0.000 0.907 82 D HN 0.086 nan 8.370 nan 0.000 0.514 83 N N 2.113 120.838 118.700 0.040 0.000 2.492 83 N HA 0.006 4.746 4.740 -0.001 0.000 0.262 83 N C 0.462 175.988 175.510 0.027 0.000 1.202 83 N CA -0.117 52.961 53.050 0.046 0.000 0.926 83 N CB 0.485 39.001 38.487 0.048 0.000 1.078 83 N HN 0.327 nan 8.380 nan 0.000 0.454 84 N N 0.451 119.168 118.700 0.029 0.000 2.327 84 N HA 0.162 4.902 4.740 -0.001 0.000 0.257 84 N C 0.996 176.511 175.510 0.008 0.000 1.281 84 N CA -0.249 52.811 53.050 0.016 0.000 0.942 84 N CB -0.033 38.464 38.487 0.018 0.000 1.199 84 N HN 0.421 nan 8.380 nan 0.000 0.532 85 A N -0.465 122.355 122.820 0.001 0.000 1.873 85 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 85 A C 2.539 180.115 177.584 -0.014 0.000 1.193 85 A CA 2.099 54.131 52.037 -0.008 0.000 0.629 85 A CB -1.487 17.508 19.000 -0.008 0.000 0.826 85 A HN 0.854 nan 8.150 nan 0.000 0.447 86 c N -0.788 117.808 118.600 -0.008 0.000 2.442 86 c HA 0.079 4.649 4.570 -0.001 0.000 0.279 86 c C 3.157 177.243 174.090 -0.007 0.000 1.237 86 c CA 1.516 57.837 56.329 -0.014 0.000 1.722 86 c CB -1.421 41.085 42.510 -0.006 0.000 2.056 86 c HN 0.725 nan 8.230 nan 0.000 0.469 87 A N 0.697 123.534 122.820 0.029 0.000 1.908 87 A HA 0.032 4.352 4.320 -0.001 0.000 0.218 87 A C 2.531 180.120 177.584 0.007 0.000 1.181 87 A CA 2.706 54.794 52.037 0.085 0.000 0.627 87 A CB -1.327 17.747 19.000 0.124 0.000 0.818 87 A HN 1.011 nan 8.150 nan 0.000 0.445 88 A N -0.411 122.396 122.820 -0.021 0.000 1.865 88 A HA -0.115 4.204 4.320 -0.001 0.000 0.217 88 A C 2.469 179.989 177.584 -0.108 0.000 1.191 88 A CA 2.277 54.274 52.037 -0.067 0.000 0.623 88 A CB -1.052 17.924 19.000 -0.039 0.000 0.826 88 A HN 0.503 nan 8.150 nan 0.000 0.444 89 S N -0.323 115.329 115.700 -0.080 0.000 2.353 89 S HA -0.165 4.305 4.470 -0.001 0.000 0.222 89 S C 1.917 176.444 174.600 -0.121 0.000 1.035 89 S CA 1.578 59.726 58.200 -0.087 0.000 1.025 89 S CB -0.743 62.417 63.200 -0.067 0.000 0.902 89 S HN 0.353 nan 8.310 nan 0.000 0.440 90 V N 1.048 120.883 119.914 -0.131 0.000 2.255 90 V HA -0.263 3.856 4.120 -0.001 0.000 0.247 90 V C 2.620 178.550 176.094 -0.273 0.000 1.051 90 V CA 1.782 63.992 62.300 -0.152 0.000 1.018 90 V CB -1.015 30.779 31.823 -0.049 0.000 0.641 90 V HN 0.725 nan 8.190 nan 0.000 0.445 91 c N 0.431 118.697 118.600 -0.558 0.000 2.393 91 c HA -0.257 4.312 4.570 -0.001 0.000 0.276 91 c C 2.619 176.419 174.090 -0.483 0.000 1.215 91 c CA 2.021 57.739 56.329 -1.018 0.000 1.743 91 c CB -1.157 40.839 42.510 -0.856 0.000 2.044 91 c HN 0.704 nan 8.230 nan 0.000 0.464 92 D N -0.893 119.336 120.400 -0.285 0.000 2.178 92 D HA -0.101 4.539 4.640 -0.001 0.000 0.201 92 D C 2.172 178.391 176.300 -0.135 0.000 0.980 92 D CA 1.299 55.193 54.000 -0.176 0.000 0.842 92 D CB -0.190 40.538 40.800 -0.120 0.000 0.948 92 D HN 0.613 nan 8.370 nan 0.000 0.472 93 c N 0.383 118.918 118.600 -0.108 0.000 2.455 93 c HA -0.130 4.440 4.570 -0.001 0.000 0.281 93 c C 2.274 176.335 174.090 -0.048 0.000 1.237 93 c CA 0.705 57.019 56.329 -0.026 0.000 1.726 93 c CB -0.857 41.698 42.510 0.075 0.000 2.068 93 c HN 0.423 nan 8.230 nan 0.000 0.466 94 D N 0.007 120.337 120.400 -0.117 0.000 2.133 94 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 94 D C 2.234 178.438 176.300 -0.159 0.000 0.997 94 D CA 1.236 55.082 54.000 -0.257 0.000 0.840 94 D CB -0.576 40.117 40.800 -0.178 0.000 0.947 94 D HN 0.510 nan 8.370 nan 0.000 0.452 95 R N 0.473 120.870 120.500 -0.173 0.000 2.080 95 R HA -0.099 4.241 4.340 -0.001 0.000 0.236 95 R C 2.512 178.725 176.300 -0.145 0.000 1.137 95 R CA 0.937 56.951 56.100 -0.143 0.000 0.943 95 R CB -0.404 29.813 30.300 -0.138 0.000 0.846 95 R HN 0.176 nan 8.270 nan 0.000 0.431 96 L N 0.399 121.542 121.223 -0.134 0.000 2.042 96 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 96 L C 2.788 179.545 176.870 -0.188 0.000 1.076 96 L CA 1.399 56.165 54.840 -0.122 0.000 0.749 96 L CB -0.702 41.306 42.059 -0.085 0.000 0.893 96 L HN 0.391 nan 8.230 nan 0.000 0.432 97 A N 0.180 122.838 122.820 -0.269 0.000 1.865 97 A HA -0.223 4.096 4.320 -0.001 0.000 0.217 97 A C 2.567 179.627 177.584 -0.873 0.000 1.191 97 A CA 1.967 53.678 52.037 -0.542 0.000 0.623 97 A CB -0.837 17.733 19.000 -0.716 0.000 0.826 97 A HN 0.414 nan 8.150 nan 0.000 0.444 98 A N -0.150 122.290 122.820 -0.633 0.000 1.892 98 A HA -0.162 4.158 4.320 -0.001 0.000 0.218 98 A C 2.146 179.554 177.584 -0.295 0.000 1.188 98 A CA 1.747 53.466 52.037 -0.530 0.000 0.631 98 A CB -0.701 18.143 19.000 -0.259 0.000 0.822 98 A HN 0.522 nan 8.150 nan 0.000 0.447 99 I N -1.141 119.309 120.570 -0.199 0.000 2.286 99 I HA -0.284 3.885 4.170 -0.001 0.000 0.248 99 I C 2.659 178.736 176.117 -0.066 0.000 1.115 99 I CA 1.107 62.347 61.300 -0.100 0.000 1.392 99 I CB -0.361 37.593 38.000 -0.077 0.000 1.065 99 I HN 0.558 nan 8.210 nan 0.000 0.418 100 c N 0.687 119.228 118.600 -0.098 0.000 2.429 100 c HA -0.193 4.377 4.570 -0.001 0.000 0.277 100 c C 2.816 176.990 174.090 0.140 0.000 1.262 100 c CA 0.555 56.888 56.329 0.005 0.000 1.733 100 c CB -0.998 41.511 42.510 -0.002 0.000 2.010 100 c HN 0.422 nan 8.230 nan 0.000 0.483 101 F N 1.828 121.683 119.950 -0.159 0.000 2.126 101 F HA -0.059 4.468 4.527 -0.000 0.000 0.299 101 F C 2.639 178.362 175.800 -0.129 0.000 1.096 101 F CA 1.261 59.113 58.000 -0.248 0.000 1.255 101 F CB -1.690 36.963 39.000 -0.578 0.000 0.997 101 F HN 0.307 nan 8.300 nan 0.000 0.479 102 A N -0.332 122.546 122.820 0.096 0.000 2.070 102 A HA 0.030 4.350 4.320 -0.001 0.000 0.220 102 A C 2.405 180.028 177.584 0.066 0.000 1.159 102 A CA 1.626 53.701 52.037 0.065 0.000 0.656 102 A CB -1.222 17.794 19.000 0.026 0.000 0.800 102 A HN 0.389 nan 8.150 nan 0.000 0.453 103 G N -1.811 107.028 108.800 0.066 0.000 3.159 103 G HA2 0.476 4.436 3.960 -0.001 0.000 0.232 103 G HA3 0.476 4.436 3.960 -0.001 0.000 0.232 103 G C 0.373 175.313 174.900 0.066 0.000 1.116 103 G CA 0.675 45.808 45.100 0.055 0.000 0.767 103 G HN 0.722 nan 8.290 nan 0.000 0.547 104 A N 0.724 123.596 122.820 0.087 0.000 2.312 104 A HA 0.802 5.121 4.320 -0.001 0.000 0.328 104 A C -2.400 175.242 177.584 0.096 0.000 1.158 104 A CA -1.225 50.861 52.037 0.081 0.000 0.821 104 A CB 0.973 20.019 19.000 0.075 0.000 1.170 104 A HN 0.114 nan 8.150 nan 0.000 0.490 105 P HA 0.258 nan 4.420 nan 0.000 0.272 105 P C -1.347 176.028 177.300 0.125 0.000 1.230 105 P CA 0.248 63.409 63.100 0.101 0.000 0.788 105 P CB 0.202 31.948 31.700 0.076 0.000 0.949 106 Y N 1.771 122.085 120.300 0.024 0.000 2.326 106 Y HA 0.389 4.939 4.550 -0.000 0.000 0.331 106 Y C -0.468 175.483 175.900 0.085 0.000 0.962 106 Y CA -0.898 57.208 58.100 0.010 0.000 1.167 106 Y CB 0.907 39.324 38.460 -0.072 0.000 1.148 106 Y HN 0.237 nan 8.280 nan 0.000 0.463 107 N N 4.642 123.350 118.700 0.014 0.000 2.419 107 N HA 0.128 4.868 4.740 -0.001 0.000 0.277 107 N C 0.080 175.616 175.510 0.044 0.000 1.006 107 N CA -0.109 52.987 53.050 0.077 0.000 0.923 107 N CB 1.216 39.730 38.487 0.045 0.000 1.140 107 N HN 0.802 nan 8.380 nan 0.000 0.488 108 D N 1.713 122.197 120.400 0.140 0.000 2.224 108 D HA -0.097 4.543 4.640 -0.001 0.000 0.205 108 D C 0.352 176.676 176.300 0.040 0.000 0.965 108 D CA 0.826 54.919 54.000 0.155 0.000 0.852 108 D CB 0.398 41.275 40.800 0.128 0.000 0.947 108 D HN 0.617 nan 8.370 nan 0.000 0.494 109 D N 0.709 121.099 120.400 -0.017 0.000 2.263 109 D HA -0.077 4.563 4.640 -0.001 0.000 0.208 109 D C 1.028 177.234 176.300 -0.156 0.000 0.971 109 D CA 0.621 54.587 54.000 -0.058 0.000 0.867 109 D CB -0.253 40.518 40.800 -0.048 0.000 0.929 109 D HN 0.324 nan 8.370 nan 0.000 0.492 110 N N -0.832 117.685 118.700 -0.306 0.000 2.336 110 N HA -0.049 4.691 4.740 -0.001 0.000 0.189 110 N C -0.096 174.873 175.510 -0.901 0.000 1.113 110 N CA -0.287 52.381 53.050 -0.637 0.000 0.858 110 N CB 0.323 38.301 38.487 -0.848 0.000 0.970 110 N HN 0.104 nan 8.380 nan 0.000 0.471 111 Y N 2.241 122.203 120.300 -0.563 0.000 2.335 111 Y HA 0.059 4.609 4.550 -0.000 0.000 0.331 111 Y C 0.689 176.476 175.900 -0.187 0.000 1.094 111 Y CA -0.767 57.154 58.100 -0.297 0.000 1.253 111 Y CB 0.174 38.620 38.460 -0.024 0.000 1.203 111 Y HN 0.162 nan 8.280 nan 0.000 0.508 112 N N 5.348 123.596 118.700 -0.755 0.000 2.686 112 N HA -0.235 4.505 4.740 -0.001 0.000 0.261 112 N C -0.774 174.583 175.510 -0.257 0.000 1.001 112 N CA 0.330 53.077 53.050 -0.504 0.000 0.764 112 N CB -0.722 37.466 38.487 -0.498 0.000 0.898 112 N HN 0.710 nan 8.380 nan 0.000 0.544 113 I N -2.693 117.735 120.570 -0.237 0.000 2.834 113 I HA 0.314 4.484 4.170 -0.001 0.000 0.305 113 I C 0.669 176.711 176.117 -0.124 0.000 1.008 113 I CA -0.758 60.446 61.300 -0.161 0.000 1.273 113 I CB 0.774 38.675 38.000 -0.165 0.000 1.432 113 I HN 0.010 nan 8.210 nan 0.000 0.557 114 D N 3.181 123.526 120.400 -0.091 0.000 2.487 114 D HA 0.010 4.650 4.640 -0.001 0.000 0.243 114 D C 0.667 176.922 176.300 -0.074 0.000 1.154 114 D CA 0.310 54.267 54.000 -0.072 0.000 0.876 114 D CB 1.152 41.920 40.800 -0.053 0.000 1.161 114 D HN 0.607 nan 8.370 nan 0.000 0.478 115 L N 4.300 125.480 121.223 -0.072 0.000 2.084 115 L HA -0.101 4.239 4.340 -0.001 0.000 0.202 115 L C 2.349 179.185 176.870 -0.056 0.000 1.074 115 L CA 0.754 55.551 54.840 -0.072 0.000 0.757 115 L CB -0.128 41.887 42.059 -0.072 0.000 0.918 115 L HN 0.437 nan 8.230 nan 0.000 0.444 116 K N -0.120 120.252 120.400 -0.046 0.000 2.113 116 K HA -0.197 4.123 4.320 -0.001 0.000 0.208 116 K C 1.762 178.344 176.600 -0.031 0.000 1.047 116 K CA 1.675 57.941 56.287 -0.035 0.000 0.928 116 K CB -0.119 32.364 32.500 -0.028 0.000 0.716 116 K HN 0.333 nan 8.250 nan 0.000 0.446 117 A N 0.347 123.148 122.820 -0.032 0.000 2.169 117 A HA 0.086 4.406 4.320 -0.001 0.000 0.210 117 A C 1.547 179.115 177.584 -0.027 0.000 1.168 117 A CA 0.198 52.219 52.037 -0.027 0.000 0.813 117 A CB 0.246 19.231 19.000 -0.025 0.000 0.861 117 A HN 0.118 nan 8.150 nan 0.000 0.481 118 R N -1.514 118.965 120.500 -0.035 0.000 2.476 118 R HA 0.273 4.612 4.340 -0.001 0.000 0.276 118 R C -1.065 175.219 176.300 -0.027 0.000 0.941 118 R CA 0.209 56.291 56.100 -0.031 0.000 1.088 118 R CB 0.601 30.877 30.300 -0.041 0.000 1.216 118 R HN 0.443 nan 8.270 nan 0.000 0.533 119 c N -0.344 118.235 118.600 -0.035 0.000 2.716 119 c HA 0.300 4.869 4.570 -0.001 0.000 0.366 119 c C 0.025 174.092 174.090 -0.038 0.000 1.073 119 c CA -1.720 54.584 56.329 -0.042 0.000 1.260 119 c CB 0.670 43.130 42.510 -0.084 0.000 1.755 119 c HN 0.442 nan 8.230 nan 0.000 0.475 120 N N 0.000 118.685 118.700 -0.025 0.000 1.763 120 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 120 N CA 0.000 53.038 53.050 -0.020 0.000 0.885 120 N CB 0.000 38.482 38.487 -0.008 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667