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 1t37_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 -0.060 0.000 1.280 1 N CA 0.000 52.924 53.050 -0.210 0.000 0.885 1 N CB 0.000 38.419 38.487 -0.113 0.000 1.341 2 L N -0.556 120.684 121.223 0.027 0.000 2.081 2 L HA -0.072 4.268 4.340 -0.001 0.000 0.212 2 L C 2.000 178.924 176.870 0.090 0.000 1.080 2 L CA 1.756 56.680 54.840 0.139 0.000 0.754 2 L CB -1.210 40.946 42.059 0.163 0.000 0.893 2 L HN 0.732 nan 8.230 nan 0.000 0.433 3 Y N 0.379 120.644 120.300 -0.059 0.000 2.165 3 Y HA -0.303 4.247 4.550 -0.001 0.000 0.286 3 Y C 2.549 178.404 175.900 -0.075 0.000 1.155 3 Y CA 1.920 59.964 58.100 -0.095 0.000 1.164 3 Y CB -0.286 38.136 38.460 -0.064 0.000 0.978 3 Y HN 0.334 nan 8.280 nan 0.000 0.513 4 Q N -1.424 118.287 119.800 -0.148 0.000 2.123 4 Q HA -0.150 4.190 4.340 -0.001 0.000 0.199 4 Q C 2.110 178.010 176.000 -0.168 0.000 0.966 4 Q CA 1.418 57.081 55.803 -0.235 0.000 0.845 4 Q CB -0.471 28.031 28.738 -0.395 0.000 0.907 4 Q HN 0.512 nan 8.270 nan 0.000 0.439 5 F N 2.294 122.125 119.950 -0.198 0.000 2.134 5 F HA -0.173 4.354 4.527 -0.000 0.000 0.299 5 F C 2.134 177.835 175.800 -0.166 0.000 1.097 5 F CA 1.440 59.354 58.000 -0.143 0.000 1.264 5 F CB -0.236 38.727 39.000 -0.062 0.000 1.001 5 F HN -0.115 nan 8.300 nan 0.000 0.479 6 K N 0.265 120.520 120.400 -0.241 0.000 2.009 6 K HA -0.235 4.085 4.320 -0.001 0.000 0.210 6 K C 1.987 178.384 176.600 -0.339 0.000 1.049 6 K CA 1.866 57.893 56.287 -0.433 0.000 0.929 6 K CB -0.437 31.696 32.500 -0.611 0.000 0.714 6 K HN 0.257 nan 8.250 nan 0.000 0.440 7 N N 0.307 118.818 118.700 -0.316 0.000 2.309 7 N HA -0.123 4.617 4.740 -0.001 0.000 0.182 7 N C 1.822 177.313 175.510 -0.032 0.000 1.018 7 N CA 1.137 54.082 53.050 -0.174 0.000 0.876 7 N CB -0.017 38.375 38.487 -0.158 0.000 0.972 7 N HN 0.362 nan 8.380 nan 0.000 0.434 8 M N 0.428 119.993 119.600 -0.058 0.000 2.123 8 M HA -0.058 4.421 4.480 -0.001 0.000 0.263 8 M C 2.084 178.344 176.300 -0.068 0.000 1.069 8 M CA 1.145 56.438 55.300 -0.013 0.000 1.133 8 M CB -0.248 32.329 32.600 -0.038 0.000 1.356 8 M HN 0.043 nan 8.290 nan 0.000 0.415 9 I N 0.137 120.602 120.570 -0.175 0.000 2.208 9 I HA -0.340 3.829 4.170 -0.001 0.000 0.245 9 I C 2.249 178.361 176.117 -0.008 0.000 1.097 9 I CA 1.515 62.732 61.300 -0.138 0.000 1.363 9 I CB -0.531 37.359 38.000 -0.182 0.000 1.051 9 I HN 0.416 nan 8.210 nan 0.000 0.413 10 Q N -0.239 119.567 119.800 0.011 0.000 2.437 10 Q HA -0.194 4.146 4.340 -0.001 0.000 0.210 10 Q C 2.244 178.268 176.000 0.041 0.000 0.972 10 Q CA 1.536 57.375 55.803 0.059 0.000 0.903 10 Q CB -0.119 28.649 28.738 0.051 0.000 0.967 10 Q HN 0.781 nan 8.270 nan 0.000 0.486 11 c N -2.385 116.230 118.600 0.026 0.000 3.070 11 c HA 0.257 4.826 4.570 -0.001 0.000 0.280 11 c C 2.259 176.363 174.090 0.023 0.000 1.264 11 c CA 0.324 56.670 56.329 0.029 0.000 1.690 11 c CB -0.431 42.103 42.510 0.040 0.000 2.049 11 c HN 0.439 nan 8.230 nan 0.000 0.636 12 T N -1.778 112.785 114.554 0.014 0.000 2.990 12 T HA 0.257 4.607 4.350 -0.001 0.000 0.249 12 T C 0.426 175.139 174.700 0.022 0.000 1.039 12 T CA 0.584 62.689 62.100 0.008 0.000 1.036 12 T CB -0.018 68.841 68.868 -0.016 0.000 0.994 12 T HN 0.350 nan 8.240 nan 0.000 0.489 13 V N 2.627 122.563 119.914 0.037 0.000 2.405 13 V HA 0.346 4.465 4.120 -0.001 0.000 0.253 13 V C -2.027 174.111 176.094 0.072 0.000 0.963 13 V CA -1.584 60.756 62.300 0.066 0.000 1.003 13 V CB 0.815 32.702 31.823 0.107 0.000 1.251 13 V HN 0.084 nan 8.190 nan 0.000 0.520 14 P HA -0.147 nan 4.420 nan 0.000 0.213 14 P C 1.245 178.562 177.300 0.029 0.000 1.170 14 P CA 1.480 64.604 63.100 0.040 0.000 0.902 14 P CB 0.070 31.785 31.700 0.026 0.000 0.789 18 S N 3.856 119.485 115.700 -0.119 0.000 2.558 18 S HA 0.010 4.480 4.470 -0.001 0.000 0.288 18 S C 1.506 176.052 174.600 -0.091 0.000 1.318 18 S CA -0.083 58.039 58.200 -0.130 0.000 1.056 18 S CB 0.277 63.301 63.200 -0.293 0.000 0.853 18 S HN 0.679 nan 8.310 nan 0.000 0.505 19 W N 4.106 125.447 121.300 0.069 0.000 2.392 19 W HA -0.060 4.600 4.660 -0.000 0.000 0.279 19 W C 1.678 178.286 176.519 0.148 0.000 1.225 19 W CA 0.801 58.236 57.345 0.149 0.000 1.233 19 W CB -1.681 27.809 29.460 0.051 0.000 1.122 19 W HN 0.819 nan 8.180 nan 0.000 0.561 20 A N 2.181 124.382 122.820 -1.032 0.000 1.917 20 A HA -0.290 4.030 4.320 -0.001 0.000 0.219 20 A C 1.598 179.042 177.584 -0.234 0.000 1.182 20 A CA 2.458 53.982 52.037 -0.856 0.000 0.633 20 A CB -1.173 17.264 19.000 -0.938 0.000 0.819 20 A HN 0.226 nan 8.150 nan 0.000 0.448 21 D N -1.219 118.981 120.400 -0.334 0.000 2.280 21 D HA -0.160 4.480 4.640 -0.001 0.000 0.206 21 D C 0.881 177.055 176.300 -0.210 0.000 0.988 21 D CA 1.290 55.055 54.000 -0.392 0.000 0.886 21 D CB -0.306 40.005 40.800 -0.815 0.000 0.914 21 D HN 0.597 nan 8.370 nan 0.000 0.473 22 F N -0.957 119.065 119.950 0.120 0.000 2.678 22 F HA 0.403 4.930 4.527 -0.000 0.000 0.305 22 F C 1.961 177.844 175.800 0.139 0.000 1.090 22 F CA -0.263 57.761 58.000 0.040 0.000 1.272 22 F CB 0.089 38.959 39.000 -0.216 0.000 1.060 22 F HN -0.129 nan 8.300 nan 0.000 0.576 23 A N -1.009 122.014 122.820 0.338 0.000 2.208 23 A HA 0.020 4.339 4.320 -0.001 0.000 0.209 23 A C 0.411 178.115 177.584 0.200 0.000 1.161 23 A CA 1.110 53.335 52.037 0.314 0.000 0.782 23 A CB -0.180 19.030 19.000 0.350 0.000 0.816 23 A HN 0.175 nan 8.150 nan 0.000 0.477 24 D N -1.663 118.811 120.400 0.124 0.000 2.823 24 D HA 0.261 4.901 4.640 -0.001 0.000 0.255 24 D C -1.646 174.537 176.300 -0.194 0.000 1.257 24 D CA -0.264 53.678 54.000 -0.096 0.000 0.803 24 D CB -0.193 40.432 40.800 -0.292 0.000 1.384 24 D HN 0.154 nan 8.370 nan 0.000 0.541 25 Y N 1.436 121.666 120.300 -0.117 0.000 2.524 25 Y HA 0.543 5.092 4.550 -0.001 0.000 0.347 25 Y C 0.929 176.794 175.900 -0.059 0.000 1.005 25 Y CA 0.665 58.700 58.100 -0.107 0.000 1.025 25 Y CB 1.713 40.147 38.460 -0.044 0.000 1.275 25 Y HN 0.403 nan 8.280 nan 0.000 0.460 26 G N 2.120 110.701 108.800 -0.364 0.000 2.581 26 G HA2 -0.343 3.617 3.960 -0.001 0.000 0.291 26 G HA3 -0.343 3.617 3.960 -0.001 0.000 0.291 26 G C 0.729 175.605 174.900 -0.041 0.000 1.277 26 G CA 0.356 45.373 45.100 -0.139 0.000 0.959 26 G HN 0.987 nan 8.290 nan 0.000 0.554 27 c N -1.576 117.051 118.600 0.045 0.000 2.791 27 c HA 0.426 4.995 4.570 -0.001 0.000 0.288 27 c C 2.079 176.019 174.090 -0.250 0.000 1.271 27 c CA 1.187 57.454 56.329 -0.105 0.000 1.726 27 c CB -0.879 41.552 42.510 -0.131 0.000 2.145 27 c HN 0.508 nan 8.230 nan 0.000 0.572 28 Y N -0.986 119.369 120.300 0.092 0.000 2.483 28 Y HA 0.246 4.796 4.550 -0.001 0.000 0.258 28 Y C 1.442 177.436 175.900 0.157 0.000 1.083 28 Y CA -0.267 57.902 58.100 0.115 0.000 1.283 28 Y CB -0.261 38.267 38.460 0.113 0.000 1.178 28 Y HN 0.096 nan 8.280 nan 0.000 0.515 29 c N 1.853 120.639 118.600 0.311 0.000 2.540 29 c HA 0.517 5.087 4.570 -0.001 0.000 0.377 29 c C 1.605 175.837 174.090 0.237 0.000 1.274 29 c CA 0.550 57.054 56.329 0.292 0.000 1.718 29 c CB -0.784 41.895 42.510 0.283 0.000 2.391 29 c HN 0.950 nan 8.230 nan 0.000 0.565 30 G N 3.842 112.799 108.800 0.262 0.000 5.259 30 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.288 30 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.288 30 G C 0.333 175.340 174.900 0.177 0.000 1.534 30 G CA 0.481 45.720 45.100 0.231 0.000 1.031 30 G HN 0.685 nan 8.290 nan 0.000 0.724 31 K N 2.258 122.717 120.400 0.100 0.000 2.234 31 K HA 0.517 4.836 4.320 -0.001 0.000 0.251 31 K C 1.892 178.517 176.600 0.041 0.000 1.011 31 K CA 1.380 57.697 56.287 0.050 0.000 0.889 31 K CB -0.154 32.340 32.500 -0.011 0.000 1.011 31 K HN 0.987 nan 8.250 nan 0.000 0.505 32 G N 0.118 108.925 108.800 0.012 0.000 2.976 32 G HA2 0.045 4.005 3.960 -0.001 0.000 0.211 32 G HA3 0.045 4.005 3.960 -0.001 0.000 0.211 32 G C 0.670 175.521 174.900 -0.081 0.000 1.319 32 G CA 1.224 46.321 45.100 -0.005 0.000 0.773 32 G HN 0.938 nan 8.290 nan 0.000 0.769 33 G N -2.846 105.809 108.800 -0.242 0.000 2.566 33 G HA2 0.523 4.483 3.960 -0.001 0.000 0.138 33 G HA3 0.523 4.483 3.960 -0.001 0.000 0.138 33 G C 0.003 174.557 174.900 -0.577 0.000 1.133 33 G CA 0.926 45.619 45.100 -0.677 0.000 1.037 33 G HN 2.304 nan 8.290 nan 0.000 0.491 34 S N -1.367 114.050 115.700 -0.470 0.000 3.373 34 S HA 0.478 4.947 4.470 -0.001 0.000 0.728 34 S C 0.868 175.423 174.600 -0.075 0.000 0.612 34 S CA 0.888 59.014 58.200 -0.124 0.000 1.473 34 S CB -1.417 61.736 63.200 -0.077 0.000 0.990 34 S HN 3.273 nan 8.310 nan 0.000 0.936 35 G N 1.774 110.649 108.800 0.124 0.000 2.355 35 G HA2 0.409 4.369 3.960 -0.001 0.000 0.619 35 G HA3 0.409 4.369 3.960 -0.001 0.000 0.619 35 G C -0.447 174.614 174.900 0.267 0.000 1.337 35 G CA -0.271 44.907 45.100 0.131 0.000 0.993 35 G HN 1.712 nan 8.290 nan 0.000 0.599 36 T N 3.011 117.666 114.554 0.168 0.000 2.870 36 T HA 0.498 4.848 4.350 -0.001 0.000 0.300 36 T C -2.046 172.774 174.700 0.199 0.000 0.989 36 T CA -0.087 62.104 62.100 0.151 0.000 1.139 36 T CB 1.052 69.967 68.868 0.079 0.000 0.920 36 T HN 0.446 nan 8.240 nan 0.000 0.537 37 P HA 0.017 nan 4.420 nan 0.000 0.264 37 P C 1.250 178.626 177.300 0.127 0.000 1.193 37 P CA -0.242 62.971 63.100 0.190 0.000 0.763 37 P CB 0.369 32.096 31.700 0.045 0.000 0.810 38 V N 0.321 120.310 119.914 0.124 0.000 2.594 38 V HA -0.122 3.998 4.120 -0.001 0.000 0.253 38 V C 0.610 176.745 176.094 0.068 0.000 1.069 38 V CA 1.998 64.335 62.300 0.061 0.000 1.082 38 V CB -1.284 30.538 31.823 -0.001 0.000 0.680 38 V HN 0.657 nan 8.190 nan 0.000 0.469 39 D N -3.025 117.440 120.400 0.107 0.000 2.865 39 D HA 0.123 4.763 4.640 -0.001 0.000 0.343 39 D C 0.285 176.643 176.300 0.097 0.000 1.372 39 D CA -0.001 54.057 54.000 0.097 0.000 0.862 39 D CB -0.154 40.711 40.800 0.107 0.000 1.425 39 D HN -0.054 nan 8.370 nan 0.000 0.501 40 D N -0.488 119.958 120.400 0.077 0.000 2.104 40 D HA -0.118 4.521 4.640 -0.001 0.000 0.194 40 D C 1.916 178.258 176.300 0.071 0.000 0.994 40 D CA 1.108 55.146 54.000 0.063 0.000 0.830 40 D CB 0.034 40.867 40.800 0.054 0.000 0.959 40 D HN 0.233 nan 8.370 nan 0.000 0.452 41 L N 1.293 122.548 121.223 0.054 0.000 2.141 41 L HA -0.127 4.213 4.340 -0.001 0.000 0.209 41 L C 1.568 178.465 176.870 0.046 0.000 1.094 41 L CA 1.721 56.544 54.840 -0.027 0.000 0.763 41 L CB -0.450 41.432 42.059 -0.295 0.000 0.908 41 L HN -0.205 nan 8.230 nan 0.000 0.437 42 D N -0.821 119.682 120.400 0.173 0.000 2.194 42 D HA -0.105 4.534 4.640 -0.001 0.000 0.204 42 D C 2.267 178.656 176.300 0.148 0.000 0.964 42 D CA 0.814 54.965 54.000 0.251 0.000 0.846 42 D CB 0.144 41.122 40.800 0.297 0.000 0.962 42 D HN 0.289 nan 8.370 nan 0.000 0.490 43 R N -0.579 119.970 120.500 0.081 0.000 2.092 43 R HA -0.040 4.300 4.340 -0.001 0.000 0.231 43 R C 2.485 178.802 176.300 0.028 0.000 1.119 43 R CA 0.964 57.066 56.100 0.003 0.000 0.970 43 R CB -0.476 29.828 30.300 0.006 0.000 0.864 43 R HN 0.263 nan 8.270 nan 0.000 0.440 44 c N -0.103 118.561 118.600 0.107 0.000 2.413 44 c HA -0.179 4.390 4.570 -0.001 0.000 0.276 44 c C 2.932 177.145 174.090 0.205 0.000 1.236 44 c CA 0.467 56.894 56.329 0.163 0.000 1.735 44 c CB -0.788 41.916 42.510 0.324 0.000 2.031 44 c HN 0.632 nan 8.230 nan 0.000 0.474 45 c N -0.368 118.403 118.600 0.285 0.000 2.432 45 c HA -0.156 4.414 4.570 -0.001 0.000 0.277 45 c C 2.759 176.961 174.090 0.187 0.000 1.249 45 c CA 1.212 57.730 56.329 0.316 0.000 1.725 45 c CB -1.609 41.116 42.510 0.359 0.000 2.028 45 c HN 0.696 nan 8.230 nan 0.000 0.477 46 Q N 0.704 120.504 119.800 -0.001 0.000 2.077 46 Q HA -0.244 4.096 4.340 -0.001 0.000 0.206 46 Q C 1.991 177.894 176.000 -0.163 0.000 0.989 46 Q CA 2.508 58.088 55.803 -0.371 0.000 0.853 46 Q CB -0.287 27.939 28.738 -0.853 0.000 0.907 46 Q HN 0.637 nan 8.270 nan 0.000 0.418 47 T N 0.181 114.680 114.554 -0.092 0.000 2.833 47 T HA -0.175 4.175 4.350 -0.001 0.000 0.269 47 T C 1.512 176.185 174.700 -0.045 0.000 1.054 47 T CA 1.283 63.346 62.100 -0.061 0.000 1.135 47 T CB -0.374 68.471 68.868 -0.039 0.000 0.869 47 T HN 0.460 nan 8.240 nan 0.000 0.466 48 H N 0.995 119.995 119.070 -0.117 0.000 2.395 48 H HA -0.072 4.484 4.556 -0.000 0.000 0.299 48 H C 1.442 176.603 175.328 -0.279 0.000 1.070 48 H CA 1.277 57.189 56.048 -0.227 0.000 1.356 48 H CB 0.116 29.729 29.762 -0.249 0.000 1.401 48 H HN 0.239 nan 8.280 nan 0.000 0.524 49 D N 0.325 120.627 120.400 -0.162 0.000 2.117 49 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 49 D C 1.963 178.226 176.300 -0.062 0.000 0.982 49 D CA 0.555 54.486 54.000 -0.115 0.000 0.828 49 D CB -0.283 40.603 40.800 0.143 0.000 0.967 49 D HN 0.349 nan 8.370 nan 0.000 0.464 50 N N 0.243 118.914 118.700 -0.047 0.000 2.120 50 N HA -0.137 4.603 4.740 -0.001 0.000 0.188 50 N C 1.939 177.431 175.510 -0.029 0.000 1.024 50 N CA 0.499 53.536 53.050 -0.022 0.000 0.852 50 N CB -0.845 37.621 38.487 -0.035 0.000 1.003 50 N HN 0.212 nan 8.380 nan 0.000 0.424 51 c N 0.561 119.115 118.600 -0.078 0.000 2.413 51 c HA -0.163 4.406 4.570 -0.001 0.000 0.276 51 c C 2.478 176.583 174.090 0.026 0.000 1.236 51 c CA 0.497 56.792 56.329 -0.056 0.000 1.735 51 c CB -1.387 41.054 42.510 -0.114 0.000 2.031 51 c HN 0.374 nan 8.230 nan 0.000 0.474 52 Y N 1.700 121.839 120.300 -0.268 0.000 2.181 52 Y HA -0.112 4.438 4.550 -0.001 0.000 0.288 52 Y C 2.554 178.398 175.900 -0.093 0.000 1.146 52 Y CA 1.707 59.674 58.100 -0.221 0.000 1.164 52 Y CB -1.005 37.286 38.460 -0.281 0.000 0.982 52 Y HN 0.441 nan 8.280 nan 0.000 0.515 53 N N 0.097 118.860 118.700 0.106 0.000 2.166 53 N HA -0.153 4.587 4.740 -0.001 0.000 0.186 53 N C 1.739 177.268 175.510 0.031 0.000 1.019 53 N CA 1.200 54.292 53.050 0.069 0.000 0.856 53 N CB -0.181 38.345 38.487 0.065 0.000 0.993 53 N HN 0.390 nan 8.380 nan 0.000 0.426 54 E N 0.998 121.206 120.200 0.014 0.000 2.072 54 E HA -0.029 4.321 4.350 -0.001 0.000 0.191 54 E C 1.908 178.500 176.600 -0.014 0.000 0.985 54 E CA 0.645 57.044 56.400 -0.002 0.000 0.801 54 E CB -0.254 29.439 29.700 -0.011 0.000 0.750 54 E HN 0.297 nan 8.360 nan 0.000 0.452 55 A N 1.696 124.497 122.820 -0.031 0.000 1.940 55 A HA -0.191 4.129 4.320 -0.001 0.000 0.219 55 A C 1.963 179.519 177.584 -0.047 0.000 1.176 55 A CA 1.241 53.242 52.037 -0.060 0.000 0.631 55 A CB -0.364 18.560 19.000 -0.126 0.000 0.814 55 A HN 0.101 nan 8.150 nan 0.000 0.446 56 E N 0.269 120.451 120.200 -0.029 0.000 2.267 56 E HA -0.191 4.159 4.350 -0.001 0.000 0.197 56 E C 1.361 177.962 176.600 0.002 0.000 0.998 56 E CA 1.146 57.543 56.400 -0.005 0.000 0.830 56 E CB -0.342 29.374 29.700 0.027 0.000 0.751 56 E HN 0.656 nan 8.360 nan 0.000 0.491 57 N N 0.288 118.987 118.700 -0.002 0.000 2.309 57 N HA -0.045 4.695 4.740 -0.001 0.000 0.182 57 N C 0.639 176.147 175.510 -0.003 0.000 1.018 57 N CA 0.421 53.471 53.050 0.000 0.000 0.876 57 N CB 0.030 38.516 38.487 -0.001 0.000 0.972 57 N HN 0.160 nan 8.380 nan 0.000 0.434 58 I N 1.582 122.147 120.570 -0.010 0.000 2.452 58 I HA -0.018 4.152 4.170 -0.001 0.000 0.287 58 I C 0.364 176.478 176.117 -0.005 0.000 1.079 58 I CA -0.443 60.851 61.300 -0.010 0.000 1.387 58 I CB 0.308 38.298 38.000 -0.016 0.000 1.404 58 I HN 0.108 nan 8.210 nan 0.000 0.522 59 S N 4.685 120.384 115.700 -0.001 0.000 2.552 59 S HA 0.223 4.693 4.470 -0.001 0.000 0.289 59 S C 1.218 175.820 174.600 0.002 0.000 1.304 59 S CA -0.116 58.084 58.200 0.001 0.000 1.063 59 S CB 1.026 64.227 63.200 0.001 0.000 0.848 59 S HN 1.172 nan 8.310 nan 0.000 0.499 60 G N 0.899 109.702 108.800 0.005 0.000 2.153 60 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.252 60 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.252 60 G C 0.177 175.084 174.900 0.012 0.000 0.994 60 G CA 0.042 45.146 45.100 0.007 0.000 0.698 60 G HN 1.314 nan 8.290 nan 0.000 0.521 61 c N 1.167 119.773 118.600 0.009 0.000 2.251 61 c HA 0.781 5.351 4.570 -0.001 0.000 0.323 61 c C 0.667 174.762 174.090 0.009 0.000 1.241 61 c CA -0.993 55.337 56.329 0.001 0.000 1.601 61 c CB -0.179 42.319 42.510 -0.020 0.000 2.251 61 c HN 0.420 nan 8.230 nan 0.000 0.488 62 R N 6.075 126.596 120.500 0.035 0.000 2.352 62 R HA 0.259 4.599 4.340 -0.001 0.000 0.304 62 R C -2.019 174.288 176.300 0.013 0.000 1.104 62 R CA -1.407 54.749 56.100 0.094 0.000 0.991 62 R CB 1.223 31.666 30.300 0.237 0.000 1.140 62 R HN 0.459 nan 8.270 nan 0.000 0.540 63 P HA -0.228 nan 4.420 nan 0.000 0.218 63 P C 0.401 177.379 177.300 -0.538 0.000 1.150 63 P CA 1.594 64.295 63.100 -0.665 0.000 0.841 63 P CB 0.139 31.000 31.700 -1.399 0.000 0.784 64 Y N -3.387 116.707 120.300 -0.343 0.000 2.365 64 Y HA 0.048 4.598 4.550 -0.001 0.000 0.293 64 Y C 1.875 177.431 175.900 -0.573 0.000 1.119 64 Y CA 0.939 58.770 58.100 -0.450 0.000 1.203 64 Y CB -0.622 37.402 38.460 -0.727 0.000 1.026 64 Y HN -0.090 nan 8.280 nan 0.000 0.549 65 F N -0.726 119.294 119.950 0.117 0.000 2.731 65 F HA 0.222 4.748 4.527 -0.001 0.000 0.298 65 F C 0.921 176.715 175.800 -0.011 0.000 1.106 65 F CA -0.424 57.606 58.000 0.051 0.000 1.329 65 F CB 0.021 39.048 39.000 0.045 0.000 1.100 65 F HN -0.377 nan 8.300 nan 0.000 0.592 66 K N 1.552 122.004 120.400 0.086 0.000 2.416 66 K HA 0.121 4.440 4.320 -0.001 0.000 0.283 66 K C -0.403 176.148 176.600 -0.081 0.000 1.037 66 K CA 0.398 56.701 56.287 0.026 0.000 0.995 66 K CB 0.170 32.680 32.500 0.017 0.000 0.938 66 K HN -0.077 nan 8.250 nan 0.000 0.475 67 T N 6.418 120.935 114.554 -0.062 0.000 2.753 67 T HA 0.297 4.647 4.350 -0.001 0.000 0.297 67 T C -0.716 173.940 174.700 -0.073 0.000 0.981 67 T CA -0.410 61.601 62.100 -0.149 0.000 0.956 67 T CB -0.220 68.625 68.868 -0.039 0.000 0.936 67 T HN 0.463 nan 8.240 nan 0.000 0.463 68 Y N 0.680 121.019 120.300 0.066 0.000 2.618 68 Y HA 0.813 5.363 4.550 -0.001 0.000 0.326 68 Y C 0.403 176.394 175.900 0.151 0.000 1.168 68 Y CA -2.111 56.031 58.100 0.070 0.000 1.269 68 Y CB 0.435 38.908 38.460 0.022 0.000 1.388 68 Y HN 0.399 nan 8.280 nan 0.000 0.528 69 S N 1.132 117.100 115.700 0.447 0.000 2.433 69 S HA 0.651 5.121 4.470 -0.001 0.000 0.310 69 S C -1.398 173.441 174.600 0.398 0.000 1.097 69 S CA -0.408 57.997 58.200 0.341 0.000 1.103 69 S CB -0.657 62.645 63.200 0.170 0.000 0.992 69 S HN 0.727 nan 8.310 nan 0.000 0.469 70 Y N 1.877 122.279 120.300 0.170 0.000 2.829 70 Y HA 0.849 5.398 4.550 -0.001 0.000 0.322 70 Y C -1.155 174.787 175.900 0.070 0.000 1.357 70 Y CA -1.278 56.883 58.100 0.101 0.000 1.081 70 Y CB 0.627 39.165 38.460 0.129 0.000 1.339 70 Y HN 0.648 nan 8.280 nan 0.000 0.469 71 E N 0.251 120.343 120.200 -0.179 0.000 2.400 71 E HA 0.508 4.857 4.350 -0.001 0.000 0.285 71 E C -2.407 174.146 176.600 -0.078 0.000 1.005 71 E CA -0.803 55.423 56.400 -0.291 0.000 0.816 71 E CB 1.563 31.169 29.700 -0.157 0.000 1.220 71 E HN 1.048 nan 8.360 nan 0.000 0.426 72 c N 3.596 122.144 118.600 -0.086 0.000 2.344 72 c HA 0.867 5.436 4.570 -0.001 0.000 0.326 72 c C -0.932 173.147 174.090 -0.017 0.000 1.201 72 c CA 0.539 56.871 56.329 0.004 0.000 1.410 72 c CB -0.161 42.385 42.510 0.061 0.000 2.070 72 c HN 0.733 nan 8.230 nan 0.000 0.445 73 T N 2.160 116.708 114.554 -0.010 0.000 2.912 73 T HA 0.522 4.872 4.350 -0.001 0.000 0.299 73 T C -0.374 174.324 174.700 -0.003 0.000 1.052 73 T CA -0.425 61.668 62.100 -0.011 0.000 0.996 73 T CB 1.412 70.269 68.868 -0.018 0.000 1.070 73 T HN 0.747 nan 8.240 nan 0.000 0.465 74 Q N 0.888 120.687 119.800 -0.002 0.000 2.416 74 Q HA -0.193 4.147 4.340 -0.001 0.000 0.319 74 Q C 1.087 177.089 176.000 0.002 0.000 1.318 74 Q CA 1.008 56.811 55.803 -0.000 0.000 0.915 74 Q CB -2.036 26.701 28.738 -0.002 0.000 1.184 74 Q HN 1.911 nan 8.270 nan 0.000 0.444 75 G N -0.692 108.111 108.800 0.005 0.000 2.221 75 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.265 75 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.265 75 G C -0.074 174.831 174.900 0.007 0.000 1.041 75 G CA 0.431 45.535 45.100 0.007 0.000 0.807 75 G HN 0.390 nan 8.290 nan 0.000 0.502 76 T N 0.036 114.595 114.554 0.009 0.000 2.881 76 T HA 0.533 4.882 4.350 -0.001 0.000 0.291 76 T C -0.655 174.058 174.700 0.022 0.000 0.990 76 T CA -0.604 61.502 62.100 0.010 0.000 0.976 76 T CB 2.117 70.988 68.868 0.005 0.000 0.970 76 T HN 0.422 nan 8.240 nan 0.000 0.438 77 L N 3.687 124.927 121.223 0.028 0.000 2.265 77 L HA 0.632 4.972 4.340 -0.001 0.000 0.289 77 L C -0.274 176.625 176.870 0.048 0.000 1.033 77 L CA 0.264 55.140 54.840 0.059 0.000 0.814 77 L CB 0.910 42.997 42.059 0.047 0.000 1.203 77 L HN 0.653 nan 8.230 nan 0.000 0.423 78 T N 4.109 118.707 114.554 0.073 0.000 2.841 78 T HA 0.348 4.698 4.350 -0.001 0.000 0.285 78 T C -0.781 173.965 174.700 0.077 0.000 0.991 78 T CA -0.289 61.841 62.100 0.048 0.000 0.966 78 T CB 0.782 69.666 68.868 0.025 0.000 0.962 78 T HN 0.577 nan 8.240 nan 0.000 0.438 79 c N 4.750 123.367 118.600 0.028 0.000 2.325 79 c HA 0.394 4.963 4.570 -0.001 0.000 0.347 79 c C 1.020 175.124 174.090 0.023 0.000 1.263 79 c CA -0.972 55.365 56.329 0.014 0.000 1.806 79 c CB -0.598 41.866 42.510 -0.076 0.000 2.405 79 c HN 0.803 nan 8.230 nan 0.000 0.537 80 K N 1.816 122.248 120.400 0.053 0.000 2.149 80 K HA 0.237 4.556 4.320 -0.001 0.000 0.245 80 K C 1.378 177.994 176.600 0.026 0.000 1.024 80 K CA 0.108 56.418 56.287 0.039 0.000 0.899 80 K CB 0.529 33.060 32.500 0.051 0.000 1.038 80 K HN 0.873 nan 8.250 nan 0.000 0.496 81 G N 1.068 109.880 108.800 0.019 0.000 2.464 81 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.217 81 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.217 81 G C 0.519 175.430 174.900 0.019 0.000 1.138 81 G CA 0.336 45.444 45.100 0.013 0.000 0.793 81 G HN 0.751 nan 8.290 nan 0.000 0.539 82 D N 0.907 121.323 120.400 0.027 0.000 2.494 82 D HA 0.027 4.667 4.640 -0.001 0.000 0.249 82 D C -0.064 176.261 176.300 0.041 0.000 1.223 82 D CA -0.312 53.707 54.000 0.031 0.000 0.865 82 D CB -0.484 40.335 40.800 0.032 0.000 0.974 82 D HN 0.005 nan 8.370 nan 0.000 0.491 83 N N 1.321 120.044 118.700 0.039 0.000 2.399 83 N HA 0.126 4.865 4.740 -0.001 0.000 0.295 83 N C 0.171 175.697 175.510 0.028 0.000 1.048 83 N CA -0.568 52.510 53.050 0.047 0.000 0.886 83 N CB 1.450 39.967 38.487 0.050 0.000 1.185 83 N HN 0.226 nan 8.380 nan 0.000 0.487 84 N N 0.409 119.127 118.700 0.030 0.000 2.294 84 N HA 0.142 4.882 4.740 -0.001 0.000 0.248 84 N C 1.076 176.591 175.510 0.008 0.000 1.300 84 N CA -0.326 52.734 53.050 0.017 0.000 0.925 84 N CB 0.050 38.547 38.487 0.018 0.000 1.188 84 N HN 0.438 nan 8.380 nan 0.000 0.512 85 A N -0.471 122.349 122.820 0.001 0.000 1.892 85 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 85 A C 2.546 180.121 177.584 -0.014 0.000 1.188 85 A CA 2.066 54.097 52.037 -0.009 0.000 0.631 85 A CB -1.475 17.519 19.000 -0.009 0.000 0.822 85 A HN 0.857 nan 8.150 nan 0.000 0.447 86 c N -0.730 117.865 118.600 -0.008 0.000 2.442 86 c HA 0.052 4.622 4.570 -0.001 0.000 0.279 86 c C 3.154 177.240 174.090 -0.006 0.000 1.237 86 c CA 1.571 57.891 56.329 -0.014 0.000 1.722 86 c CB -1.423 41.084 42.510 -0.005 0.000 2.056 86 c HN 0.722 nan 8.230 nan 0.000 0.469 87 A N 0.642 123.480 122.820 0.031 0.000 1.908 87 A HA 0.045 4.365 4.320 -0.001 0.000 0.218 87 A C 2.531 180.121 177.584 0.009 0.000 1.181 87 A CA 2.670 54.760 52.037 0.088 0.000 0.627 87 A CB -1.316 17.762 19.000 0.130 0.000 0.818 87 A HN 1.013 nan 8.150 nan 0.000 0.445 88 A N -0.413 122.395 122.820 -0.020 0.000 1.883 88 A HA -0.110 4.210 4.320 -0.001 0.000 0.217 88 A C 2.468 179.987 177.584 -0.108 0.000 1.186 88 A CA 2.250 54.248 52.037 -0.065 0.000 0.624 88 A CB -1.022 17.955 19.000 -0.039 0.000 0.822 88 A HN 0.497 nan 8.150 nan 0.000 0.444 89 S N -0.310 115.341 115.700 -0.082 0.000 2.353 89 S HA -0.163 4.307 4.470 -0.001 0.000 0.222 89 S C 1.926 176.448 174.600 -0.130 0.000 1.035 89 S CA 1.572 59.717 58.200 -0.092 0.000 1.025 89 S CB -0.752 62.405 63.200 -0.072 0.000 0.902 89 S HN 0.357 nan 8.310 nan 0.000 0.440 90 V N 1.133 120.966 119.914 -0.136 0.000 2.255 90 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 90 V C 2.628 178.553 176.094 -0.281 0.000 1.051 90 V CA 1.827 64.032 62.300 -0.159 0.000 1.018 90 V CB -1.062 30.733 31.823 -0.047 0.000 0.641 90 V HN 0.728 nan 8.190 nan 0.000 0.445 91 c N 0.436 118.691 118.600 -0.575 0.000 2.367 91 c HA -0.274 4.295 4.570 -0.001 0.000 0.276 91 c C 2.629 176.426 174.090 -0.488 0.000 1.195 91 c CA 2.076 57.780 56.329 -1.041 0.000 1.756 91 c CB -1.201 40.787 42.510 -0.870 0.000 2.046 91 c HN 0.720 nan 8.230 nan 0.000 0.453 92 D N -0.906 119.319 120.400 -0.291 0.000 2.178 92 D HA -0.109 4.531 4.640 -0.001 0.000 0.201 92 D C 2.177 178.390 176.300 -0.145 0.000 0.980 92 D CA 1.413 55.303 54.000 -0.182 0.000 0.842 92 D CB -0.205 40.519 40.800 -0.126 0.000 0.948 92 D HN 0.624 nan 8.370 nan 0.000 0.472 93 c N 0.367 118.890 118.600 -0.129 0.000 2.418 93 c HA -0.136 4.434 4.570 -0.001 0.000 0.280 93 c C 2.288 176.340 174.090 -0.063 0.000 1.223 93 c CA 0.734 57.019 56.329 -0.074 0.000 1.736 93 c CB -0.899 41.600 42.510 -0.018 0.000 2.056 93 c HN 0.426 nan 8.230 nan 0.000 0.459 94 D N 0.002 120.336 120.400 -0.109 0.000 2.133 94 D HA -0.172 4.467 4.640 -0.001 0.000 0.192 94 D C 2.228 178.463 176.300 -0.109 0.000 1.001 94 D CA 1.294 55.164 54.000 -0.217 0.000 0.844 94 D CB -0.576 40.134 40.800 -0.150 0.000 0.944 94 D HN 0.506 nan 8.370 nan 0.000 0.447 95 R N 0.443 120.856 120.500 -0.146 0.000 2.080 95 R HA -0.110 4.229 4.340 -0.001 0.000 0.236 95 R C 2.528 178.752 176.300 -0.126 0.000 1.137 95 R CA 0.999 57.025 56.100 -0.122 0.000 0.943 95 R CB -0.442 29.780 30.300 -0.129 0.000 0.846 95 R HN 0.180 nan 8.270 nan 0.000 0.431 96 L N 0.407 121.557 121.223 -0.122 0.000 2.042 96 L HA -0.195 4.144 4.340 -0.001 0.000 0.210 96 L C 2.792 179.553 176.870 -0.181 0.000 1.076 96 L CA 1.424 56.193 54.840 -0.117 0.000 0.749 96 L CB -0.719 41.287 42.059 -0.089 0.000 0.893 96 L HN 0.404 nan 8.230 nan 0.000 0.432 97 A N 0.185 122.859 122.820 -0.244 0.000 1.865 97 A HA -0.248 4.072 4.320 -0.001 0.000 0.217 97 A C 2.567 179.629 177.584 -0.869 0.000 1.191 97 A CA 2.080 53.801 52.037 -0.527 0.000 0.623 97 A CB -0.910 17.708 19.000 -0.637 0.000 0.826 97 A HN 0.420 nan 8.150 nan 0.000 0.444 98 A N -0.185 122.276 122.820 -0.599 0.000 1.892 98 A HA -0.181 4.138 4.320 -0.001 0.000 0.218 98 A C 2.158 179.578 177.584 -0.273 0.000 1.188 98 A CA 1.810 53.553 52.037 -0.490 0.000 0.631 98 A CB -0.736 18.130 19.000 -0.223 0.000 0.822 98 A HN 0.532 nan 8.150 nan 0.000 0.447 99 I N -1.137 119.322 120.570 -0.186 0.000 2.286 99 I HA -0.294 3.876 4.170 -0.001 0.000 0.248 99 I C 2.669 178.746 176.117 -0.067 0.000 1.115 99 I CA 1.190 62.433 61.300 -0.094 0.000 1.392 99 I CB -0.384 37.572 38.000 -0.072 0.000 1.065 99 I HN 0.562 nan 8.210 nan 0.000 0.418 100 c N 0.697 119.232 118.600 -0.108 0.000 2.429 100 c HA -0.198 4.371 4.570 -0.001 0.000 0.277 100 c C 2.821 176.986 174.090 0.125 0.000 1.262 100 c CA 0.580 56.901 56.329 -0.012 0.000 1.733 100 c CB -1.029 41.462 42.510 -0.032 0.000 2.010 100 c HN 0.424 nan 8.230 nan 0.000 0.483 101 F N 1.777 121.633 119.950 -0.157 0.000 2.126 101 F HA -0.042 4.485 4.527 -0.001 0.000 0.299 101 F C 2.645 178.368 175.800 -0.130 0.000 1.096 101 F CA 1.232 59.081 58.000 -0.251 0.000 1.255 101 F CB -1.707 36.947 39.000 -0.577 0.000 0.997 101 F HN 0.305 nan 8.300 nan 0.000 0.479 102 A N -0.253 122.626 122.820 0.100 0.000 2.070 102 A HA 0.004 4.324 4.320 -0.001 0.000 0.220 102 A C 2.431 180.056 177.584 0.068 0.000 1.159 102 A CA 1.673 53.751 52.037 0.068 0.000 0.656 102 A CB -1.249 17.770 19.000 0.031 0.000 0.800 102 A HN 0.390 nan 8.150 nan 0.000 0.453 103 G N -1.802 107.039 108.800 0.067 0.000 3.126 103 G HA2 0.470 4.430 3.960 -0.001 0.000 0.224 103 G HA3 0.470 4.430 3.960 -0.001 0.000 0.224 103 G C 0.419 175.359 174.900 0.067 0.000 1.142 103 G CA 0.680 45.813 45.100 0.057 0.000 0.759 103 G HN 0.735 nan 8.290 nan 0.000 0.550 104 A N 0.631 123.505 122.820 0.089 0.000 2.312 104 A HA 0.806 5.126 4.320 -0.001 0.000 0.328 104 A C -2.333 175.310 177.584 0.098 0.000 1.158 104 A CA -1.190 50.897 52.037 0.083 0.000 0.821 104 A CB 0.967 20.015 19.000 0.080 0.000 1.170 104 A HN 0.123 nan 8.150 nan 0.000 0.490 105 P HA 0.300 nan 4.420 nan 0.000 0.273 105 P C -1.379 176.001 177.300 0.133 0.000 1.250 105 P CA 0.153 63.317 63.100 0.106 0.000 0.793 105 P CB 0.217 31.967 31.700 0.082 0.000 1.011 106 Y N 1.275 121.590 120.300 0.026 0.000 2.326 106 Y HA 0.387 4.937 4.550 -0.000 0.000 0.329 106 Y C -0.595 175.359 175.900 0.090 0.000 0.973 106 Y CA -0.928 57.179 58.100 0.013 0.000 1.162 106 Y CB 0.930 39.345 38.460 -0.075 0.000 1.147 106 Y HN 0.217 nan 8.280 nan 0.000 0.456 107 N N 4.760 123.494 118.700 0.057 0.000 2.425 107 N HA 0.126 4.866 4.740 -0.001 0.000 0.268 107 N C 0.131 175.686 175.510 0.075 0.000 0.991 107 N CA -0.066 53.045 53.050 0.102 0.000 0.931 107 N CB 1.124 39.645 38.487 0.058 0.000 1.130 107 N HN 0.803 nan 8.380 nan 0.000 0.493 108 D N 1.779 122.279 120.400 0.167 0.000 2.269 108 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 108 D C 0.311 176.644 176.300 0.055 0.000 0.963 108 D CA 0.821 54.927 54.000 0.177 0.000 0.864 108 D CB 0.423 41.305 40.800 0.137 0.000 0.936 108 D HN 0.612 nan 8.370 nan 0.000 0.505 109 D N 0.687 121.083 120.400 -0.007 0.000 2.264 109 D HA -0.070 4.569 4.640 -0.001 0.000 0.208 109 D C 0.993 177.205 176.300 -0.147 0.000 0.966 109 D CA 0.602 54.572 54.000 -0.050 0.000 0.864 109 D CB -0.257 40.517 40.800 -0.043 0.000 0.933 109 D HN 0.310 nan 8.370 nan 0.000 0.499 110 N N -0.826 117.697 118.700 -0.295 0.000 2.322 110 N HA -0.038 4.701 4.740 -0.001 0.000 0.194 110 N C -0.204 174.777 175.510 -0.882 0.000 1.126 110 N CA -0.278 52.392 53.050 -0.633 0.000 0.845 110 N CB 0.345 38.309 38.487 -0.871 0.000 0.976 110 N HN 0.104 nan 8.380 nan 0.000 0.475 111 Y N 2.036 122.022 120.300 -0.525 0.000 2.316 111 Y HA 0.094 4.644 4.550 -0.000 0.000 0.331 111 Y C 0.670 176.466 175.900 -0.174 0.000 1.083 111 Y CA -0.870 57.067 58.100 -0.272 0.000 1.206 111 Y CB 0.252 38.704 38.460 -0.013 0.000 1.195 111 Y HN 0.157 nan 8.280 nan 0.000 0.497 112 N N 5.291 123.553 118.700 -0.730 0.000 2.686 112 N HA -0.234 4.506 4.740 -0.001 0.000 0.261 112 N C -0.733 174.626 175.510 -0.251 0.000 1.001 112 N CA 0.322 53.076 53.050 -0.493 0.000 0.764 112 N CB -0.701 37.493 38.487 -0.488 0.000 0.898 112 N HN 0.707 nan 8.380 nan 0.000 0.544 113 I N -2.485 117.945 120.570 -0.234 0.000 2.764 113 I HA 0.259 4.429 4.170 -0.001 0.000 0.294 113 I C 0.656 176.698 176.117 -0.126 0.000 1.045 113 I CA -0.666 60.537 61.300 -0.161 0.000 1.340 113 I CB 0.750 38.649 38.000 -0.167 0.000 1.436 113 I HN 0.001 nan 8.210 nan 0.000 0.567 114 D N 4.403 124.748 120.400 -0.092 0.000 2.356 114 D HA 0.019 4.659 4.640 -0.001 0.000 0.272 114 D C 0.907 177.162 176.300 -0.074 0.000 1.337 114 D CA 0.287 54.243 54.000 -0.073 0.000 0.970 114 D CB 0.751 41.518 40.800 -0.055 0.000 1.092 114 D HN 0.629 nan 8.370 nan 0.000 0.516 115 L N 4.178 125.354 121.223 -0.078 0.000 1.976 115 L HA -0.211 4.129 4.340 -0.001 0.000 0.209 115 L C 2.312 179.145 176.870 -0.062 0.000 1.071 115 L CA 1.339 56.133 54.840 -0.078 0.000 0.746 115 L CB -0.197 41.815 42.059 -0.078 0.000 0.890 115 L HN 0.463 nan 8.230 nan 0.000 0.432 116 K N -0.498 119.872 120.400 -0.049 0.000 2.107 116 K HA -0.243 4.077 4.320 -0.001 0.000 0.211 116 K C 1.838 178.417 176.600 -0.034 0.000 1.049 116 K CA 1.919 58.183 56.287 -0.038 0.000 0.927 116 K CB -0.200 32.281 32.500 -0.031 0.000 0.714 116 K HN 0.393 nan 8.250 nan 0.000 0.452 117 A N 0.299 123.098 122.820 -0.036 0.000 2.147 117 A HA 0.038 4.358 4.320 -0.001 0.000 0.211 117 A C 1.653 179.219 177.584 -0.031 0.000 1.160 117 A CA 0.503 52.522 52.037 -0.030 0.000 0.781 117 A CB 0.146 19.129 19.000 -0.028 0.000 0.842 117 A HN 0.161 nan 8.150 nan 0.000 0.475 118 R N -1.941 118.534 120.500 -0.041 0.000 2.446 118 R HA 0.184 4.524 4.340 -0.001 0.000 0.254 118 R C 0.026 176.298 176.300 -0.045 0.000 0.918 118 R CA 0.834 56.910 56.100 -0.040 0.000 1.069 118 R CB 0.522 30.793 30.300 -0.049 0.000 1.194 118 R HN 0.670 nan 8.270 nan 0.000 0.534 119 c N -1.887 116.678 118.600 -0.057 0.000 4.124 119 c HA 0.304 4.874 4.570 -0.001 0.000 0.388 119 c C -0.894 173.147 174.090 -0.082 0.000 3.007 119 c CA -1.313 54.971 56.329 -0.076 0.000 1.607 119 c CB -1.652 40.788 42.510 -0.117 0.000 2.217 119 c HN 0.458 nan 8.230 nan 0.000 0.325 120 N N 0.000 118.664 118.700 -0.060 0.000 1.763 120 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 120 N CA 0.000 53.020 53.050 -0.050 0.000 0.885 120 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 120 N HN 0.000 nan 8.380 nan 0.000 0.667