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 1mh2_1_A DATA FIRST_RESID 1 DATA SEQUENCE NTYQFQNMIQ cTVPKXRSWR DFADYGcYcG RGGSGTPIDD LDSccQVHDN DATA SEQUENCE cYNSAREQGG cRPKQKTYTY QcKAGGLScS GANNScAATT cDcDRLAAIc DATA SEQUENCE FAGAPYNDNN YNIDLKARcQ 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 0.000 175.454 175.510 -0.093 0.000 1.280 1 N CA 0.000 52.936 53.050 -0.189 0.000 0.885 1 N CB 0.000 38.383 38.487 -0.174 0.000 1.341 2 T N -0.720 113.753 114.554 -0.135 0.000 2.720 2 T HA -0.120 4.188 4.350 -0.070 0.000 0.268 2 T C 0.933 175.499 174.700 -0.223 0.000 1.037 2 T CA 1.825 63.841 62.100 -0.140 0.000 1.144 2 T CB -0.608 68.062 68.868 -0.329 0.000 0.864 2 T HN 0.462 nan 8.240 nan 0.000 0.444 3 Y N 1.851 122.087 120.300 -0.107 0.000 2.333 3 Y HA -0.053 4.454 4.550 -0.073 0.000 0.290 3 Y C 2.633 178.473 175.900 -0.101 0.000 1.144 3 Y CA 0.319 58.333 58.100 -0.143 0.000 1.228 3 Y CB -0.693 37.709 38.460 -0.098 0.000 0.985 3 Y HN 0.352 nan 8.280 nan 0.000 0.542 4 Q N -1.497 118.314 119.800 0.018 0.000 2.062 4 Q HA -0.133 4.165 4.340 -0.070 0.000 0.196 4 Q C 2.064 178.027 176.000 -0.063 0.000 0.967 4 Q CA 1.228 56.982 55.803 -0.082 0.000 0.832 4 Q CB -0.490 27.967 28.738 -0.467 0.000 0.899 4 Q HN 0.443 nan 8.270 nan 0.000 0.442 5 F N 2.321 122.189 119.950 -0.137 0.000 2.134 5 F HA -0.222 4.267 4.527 -0.064 0.000 0.299 5 F C 2.320 178.058 175.800 -0.104 0.000 1.097 5 F CA 1.887 59.837 58.000 -0.082 0.000 1.264 5 F CB -0.470 38.535 39.000 0.009 0.000 1.001 5 F HN 0.070 nan 8.300 nan 0.000 0.479 6 Q N -0.024 119.603 119.800 -0.289 0.000 2.119 6 Q HA -0.227 4.071 4.340 -0.070 0.000 0.201 6 Q C 2.021 177.906 176.000 -0.192 0.000 0.972 6 Q CA 1.619 57.161 55.803 -0.435 0.000 0.847 6 Q CB -0.545 27.818 28.738 -0.624 0.000 0.903 6 Q HN 0.404 nan 8.270 nan 0.000 0.433 7 N N -0.096 118.573 118.700 -0.052 0.000 2.331 7 N HA -0.064 4.634 4.740 -0.070 0.000 0.180 7 N C 1.718 177.295 175.510 0.113 0.000 1.019 7 N CA 0.868 53.959 53.050 0.070 0.000 0.881 7 N CB -0.018 38.579 38.487 0.183 0.000 0.972 7 N HN 0.383 nan 8.380 nan 0.000 0.435 8 M N 0.064 119.710 119.600 0.078 0.000 2.132 8 M HA -0.087 4.351 4.480 -0.070 0.000 0.263 8 M C 1.995 178.306 176.300 0.017 0.000 1.065 8 M CA 1.128 56.484 55.300 0.094 0.000 1.122 8 M CB -0.211 32.428 32.600 0.065 0.000 1.365 8 M HN 0.066 nan 8.290 nan 0.000 0.411 9 I N 0.039 120.561 120.570 -0.080 0.000 2.286 9 I HA -0.313 3.815 4.170 -0.070 0.000 0.248 9 I C 2.325 178.488 176.117 0.078 0.000 1.115 9 I CA 1.407 62.678 61.300 -0.048 0.000 1.392 9 I CB -0.381 37.571 38.000 -0.080 0.000 1.065 9 I HN 0.386 nan 8.210 nan 0.000 0.418 10 Q N -0.634 119.217 119.800 0.084 0.000 2.224 10 Q HA -0.209 4.089 4.340 -0.070 0.000 0.203 10 Q C 2.470 178.523 176.000 0.089 0.000 0.970 10 Q CA 1.443 57.311 55.803 0.108 0.000 0.865 10 Q CB -0.246 28.551 28.738 0.100 0.000 0.922 10 Q HN 0.650 nan 8.270 nan 0.000 0.445 11 c N 0.460 119.109 118.600 0.082 0.000 2.476 11 c HA -0.071 4.457 4.570 -0.070 0.000 0.278 11 c C 2.686 176.815 174.090 0.064 0.000 1.274 11 c CA 1.578 57.953 56.329 0.075 0.000 1.713 11 c CB -0.770 41.797 42.510 0.094 0.000 2.039 11 c HN 0.658 nan 8.230 nan 0.000 0.484 12 T N -2.147 112.444 114.554 0.061 0.000 3.060 12 T HA 0.248 4.556 4.350 -0.070 0.000 0.249 12 T C 0.393 175.141 174.700 0.079 0.000 1.079 12 T CA 0.509 62.642 62.100 0.056 0.000 1.013 12 T CB 0.027 68.915 68.868 0.034 0.000 0.975 12 T HN 0.285 nan 8.240 nan 0.000 0.518 13 V N 1.746 121.723 119.914 0.104 0.000 2.637 13 V HA 0.299 4.377 4.120 -0.070 0.000 0.296 13 V C -2.187 173.980 176.094 0.120 0.000 1.118 13 V CA -1.358 61.027 62.300 0.142 0.000 1.230 13 V CB 1.055 33.032 31.823 0.257 0.000 1.360 13 V HN 0.081 nan 8.190 nan 0.000 0.620 14 P HA -0.134 nan 4.420 nan 0.000 0.219 14 P C 0.879 178.201 177.300 0.035 0.000 1.146 14 P CA 1.184 64.319 63.100 0.059 0.000 0.808 14 P CB 0.248 31.974 31.700 0.044 0.000 0.779 18 S N 4.286 119.926 115.700 -0.100 0.000 2.562 18 S HA 0.042 4.470 4.470 -0.070 0.000 0.281 18 S C 1.530 176.133 174.600 0.004 0.000 1.333 18 S CA -0.464 57.724 58.200 -0.020 0.000 1.052 18 S CB 0.343 63.477 63.200 -0.110 0.000 0.884 18 S HN 0.807 nan 8.310 nan 0.000 0.506 19 W N 4.002 125.353 121.300 0.085 0.000 2.387 19 W HA -0.141 4.486 4.660 -0.056 0.000 0.272 19 W C 1.167 177.775 176.519 0.149 0.000 1.224 19 W CA 0.678 58.142 57.345 0.199 0.000 1.210 19 W CB -0.931 28.599 29.460 0.116 0.000 1.125 19 W HN 0.714 nan 8.180 nan 0.000 0.572 20 R N 0.930 120.888 120.500 -0.903 0.000 2.200 20 R HA -0.137 4.161 4.340 -0.070 0.000 0.234 20 R C 1.383 177.456 176.300 -0.379 0.000 1.127 20 R CA 1.493 57.050 56.100 -0.904 0.000 0.989 20 R CB -0.689 29.206 30.300 -0.676 0.000 0.869 20 R HN 0.240 nan 8.270 nan 0.000 0.459 21 D N -0.129 120.032 120.400 -0.398 0.000 2.312 21 D HA -0.086 4.512 4.640 -0.070 0.000 0.211 21 D C 0.754 176.917 176.300 -0.229 0.000 0.964 21 D CA 0.953 54.673 54.000 -0.467 0.000 0.877 21 D CB 0.035 40.323 40.800 -0.852 0.000 0.924 21 D HN 0.200 nan 8.370 nan 0.000 0.515 22 F N -0.129 119.883 119.950 0.102 0.000 2.639 22 F HA 0.331 4.827 4.527 -0.052 0.000 0.302 22 F C 1.852 177.752 175.800 0.165 0.000 1.097 22 F CA -0.425 57.631 58.000 0.093 0.000 1.294 22 F CB 0.139 39.135 39.000 -0.008 0.000 1.027 22 F HN -0.156 nan 8.300 nan 0.000 0.550 23 A N -1.110 121.856 122.820 0.243 0.000 2.178 23 A HA 0.054 4.332 4.320 -0.070 0.000 0.211 23 A C 0.718 178.393 177.584 0.153 0.000 1.157 23 A CA 0.975 53.118 52.037 0.177 0.000 0.780 23 A CB 0.011 18.965 19.000 -0.076 0.000 0.828 23 A HN 0.157 nan 8.150 nan 0.000 0.476 24 D N -1.679 118.822 120.400 0.168 0.000 3.220 24 D HA 0.184 4.782 4.640 -0.070 0.000 0.309 24 D C -1.621 174.672 176.300 -0.012 0.000 1.276 24 D CA -0.293 53.703 54.000 -0.006 0.000 0.736 24 D CB -0.207 40.463 40.800 -0.217 0.000 1.304 24 D HN 0.219 nan 8.370 nan 0.000 0.582 25 Y N 0.794 121.111 120.300 0.027 0.000 2.377 25 Y HA 0.518 5.022 4.550 -0.076 0.000 0.339 25 Y C 1.040 176.922 175.900 -0.029 0.000 1.011 25 Y CA 0.848 58.954 58.100 0.011 0.000 1.093 25 Y CB 1.393 39.866 38.460 0.022 0.000 1.201 25 Y HN 0.328 nan 8.280 nan 0.000 0.455 26 G N 2.697 111.212 108.800 -0.475 0.000 2.578 26 G HA2 -0.327 3.591 3.960 -0.070 0.000 0.284 26 G HA3 -0.327 3.591 3.960 -0.070 0.000 0.284 26 G C 0.574 175.394 174.900 -0.133 0.000 1.283 26 G CA 0.054 44.997 45.100 -0.262 0.000 0.944 26 G HN 0.923 nan 8.290 nan 0.000 0.558 27 c N -1.047 117.487 118.600 -0.110 0.000 2.799 27 c HA 0.445 4.973 4.570 -0.070 0.000 0.267 27 c C 1.713 175.559 174.090 -0.406 0.000 1.257 27 c CA 1.063 57.227 56.329 -0.275 0.000 1.702 27 c CB -1.161 41.114 42.510 -0.393 0.000 1.934 27 c HN 0.497 nan 8.230 nan 0.000 0.594 28 Y N -1.601 118.735 120.300 0.061 0.000 2.423 28 Y HA 0.270 4.778 4.550 -0.071 0.000 0.257 28 Y C 1.389 177.369 175.900 0.134 0.000 1.087 28 Y CA -0.467 57.685 58.100 0.088 0.000 1.258 28 Y CB -0.262 38.251 38.460 0.089 0.000 1.237 28 Y HN 0.090 nan 8.280 nan 0.000 0.517 29 c N 1.485 120.260 118.600 0.292 0.000 2.576 29 c HA 0.500 5.028 4.570 -0.070 0.000 0.401 29 c C 1.744 175.988 174.090 0.257 0.000 1.314 29 c CA 0.760 57.265 56.329 0.294 0.000 1.855 29 c CB -0.225 42.468 42.510 0.305 0.000 2.537 29 c HN 0.958 nan 8.230 nan 0.000 0.578 30 G N 3.894 112.871 108.800 0.294 0.000 4.655 30 G HA2 -0.219 3.699 3.960 -0.070 0.000 0.220 30 G HA3 -0.219 3.699 3.960 -0.070 0.000 0.220 30 G C 0.528 175.550 174.900 0.203 0.000 1.403 30 G CA 0.232 45.493 45.100 0.270 0.000 0.931 30 G HN 0.590 nan 8.290 nan 0.000 0.654 31 R N 1.340 121.924 120.500 0.140 0.000 2.783 31 R HA 0.523 4.821 4.340 -0.070 0.000 0.276 31 R C 2.093 178.456 176.300 0.104 0.000 1.223 31 R CA 0.197 56.353 56.100 0.092 0.000 1.173 31 R CB -0.749 29.569 30.300 0.031 0.000 1.157 31 R HN 0.599 nan 8.270 nan 0.000 0.600 32 G N -0.776 108.067 108.800 0.072 0.000 2.443 32 G HA2 0.133 4.051 3.960 -0.070 0.000 0.219 32 G HA3 0.133 4.051 3.960 -0.070 0.000 0.219 32 G C 0.251 175.214 174.900 0.105 0.000 1.131 32 G CA 0.735 45.885 45.100 0.083 0.000 0.775 32 G HN 0.871 nan 8.290 nan 0.000 0.547 33 G N -1.240 107.576 108.800 0.026 0.000 2.999 33 G HA2 0.374 4.292 3.960 -0.070 0.000 0.686 33 G HA3 0.374 4.292 3.960 -0.070 0.000 0.686 33 G C -0.194 174.651 174.900 -0.092 0.000 1.057 33 G CA 0.191 45.243 45.100 -0.080 0.000 0.784 33 G HN 1.909 nan 8.290 nan 0.000 0.575 34 S N 1.027 116.436 115.700 -0.485 0.000 2.627 34 S HA 1.037 5.465 4.470 -0.070 0.000 0.268 34 S C 0.873 175.305 174.600 -0.280 0.000 1.130 34 S CA 0.594 58.700 58.200 -0.157 0.000 0.819 34 S CB 1.218 64.373 63.200 -0.074 0.000 1.100 34 S HN 3.347 nan 8.310 nan 0.000 0.465 35 G N 0.552 109.341 108.800 -0.017 0.000 2.632 35 G HA2 0.097 4.015 3.960 -0.070 0.000 0.224 35 G HA3 0.097 4.015 3.960 -0.070 0.000 0.224 35 G C -0.378 174.610 174.900 0.147 0.000 1.341 35 G CA -0.239 44.861 45.100 0.001 0.000 0.880 35 G HN 1.609 nan 8.290 nan 0.000 0.566 36 T N 3.285 117.903 114.554 0.107 0.000 2.829 36 T HA 0.631 4.939 4.350 -0.070 0.000 0.282 36 T C -2.032 172.784 174.700 0.194 0.000 0.990 36 T CA -0.420 61.781 62.100 0.167 0.000 1.028 36 T CB 1.680 70.598 68.868 0.082 0.000 0.951 36 T HN 0.539 nan 8.240 nan 0.000 0.460 37 P HA 0.156 nan 4.420 nan 0.000 0.269 37 P C 0.711 178.079 177.300 0.113 0.000 1.217 37 P CA -0.135 63.105 63.100 0.233 0.000 0.783 37 P CB 0.420 32.220 31.700 0.167 0.000 0.898 38 I N -2.004 118.617 120.570 0.085 0.000 4.187 38 I HA 0.307 4.435 4.170 -0.070 0.000 0.326 38 I C -0.310 175.834 176.117 0.045 0.000 1.302 38 I CA -0.058 61.261 61.300 0.032 0.000 1.196 38 I CB 0.085 38.066 38.000 -0.032 0.000 1.095 38 I HN 0.208 nan 8.210 nan 0.000 0.411 39 D N -1.119 119.333 120.400 0.086 0.000 2.692 39 D HA 0.136 4.734 4.640 -0.070 0.000 0.290 39 D C -0.116 176.244 176.300 0.101 0.000 1.281 39 D CA -0.577 53.478 54.000 0.092 0.000 0.804 39 D CB 0.438 41.306 40.800 0.113 0.000 1.331 39 D HN -0.207 nan 8.370 nan 0.000 0.432 40 D N -0.457 119.991 120.400 0.079 0.000 2.158 40 D HA -0.132 4.466 4.640 -0.070 0.000 0.197 40 D C 1.832 178.174 176.300 0.071 0.000 0.995 40 D CA 1.020 55.060 54.000 0.067 0.000 0.846 40 D CB 0.104 40.938 40.800 0.056 0.000 0.941 40 D HN 0.247 nan 8.370 nan 0.000 0.456 41 L N 1.489 122.746 121.223 0.057 0.000 2.027 41 L HA -0.145 4.153 4.340 -0.070 0.000 0.206 41 L C 1.765 178.659 176.870 0.041 0.000 1.074 41 L CA 1.856 56.676 54.840 -0.033 0.000 0.745 41 L CB -0.770 41.133 42.059 -0.260 0.000 0.898 41 L HN -0.196 nan 8.230 nan 0.000 0.433 42 D N -1.430 119.091 120.400 0.201 0.000 2.178 42 D HA -0.194 4.404 4.640 -0.070 0.000 0.201 42 D C 2.329 178.746 176.300 0.195 0.000 0.980 42 D CA 1.235 55.396 54.000 0.268 0.000 0.842 42 D CB 0.047 41.018 40.800 0.284 0.000 0.948 42 D HN 0.423 nan 8.370 nan 0.000 0.472 43 S N -1.355 114.420 115.700 0.125 0.000 2.383 43 S HA -0.139 4.289 4.470 -0.070 0.000 0.227 43 S C 2.248 176.878 174.600 0.050 0.000 1.026 43 S CA 1.249 59.481 58.200 0.054 0.000 0.981 43 S CB -0.629 62.597 63.200 0.043 0.000 0.818 43 S HN 0.478 nan 8.310 nan 0.000 0.472 44 c N 0.929 119.594 118.600 0.108 0.000 2.413 44 c HA -0.104 4.424 4.570 -0.070 0.000 0.276 44 c C 2.889 177.102 174.090 0.205 0.000 1.248 44 c CA 0.726 57.155 56.329 0.166 0.000 1.742 44 c CB -1.805 40.894 42.510 0.315 0.000 2.017 44 c HN 0.731 nan 8.230 nan 0.000 0.481 45 c N -0.247 118.499 118.600 0.243 0.000 2.435 45 c HA -0.139 4.389 4.570 -0.070 0.000 0.279 45 c C 2.757 176.928 174.090 0.136 0.000 1.321 45 c CA 1.152 57.648 56.329 0.278 0.000 1.752 45 c CB -1.564 41.132 42.510 0.311 0.000 1.959 45 c HN 0.700 nan 8.230 nan 0.000 0.500 46 Q N 0.691 120.462 119.800 -0.050 0.000 2.020 46 Q HA -0.173 4.125 4.340 -0.070 0.000 0.202 46 Q C 2.191 178.094 176.000 -0.161 0.000 0.982 46 Q CA 1.902 57.493 55.803 -0.353 0.000 0.838 46 Q CB -0.097 28.255 28.738 -0.643 0.000 0.899 46 Q HN 0.489 nan 8.270 nan 0.000 0.423 47 V N 0.868 120.736 119.914 -0.077 0.000 2.469 47 V HA -0.287 3.791 4.120 -0.070 0.000 0.251 47 V C 2.347 178.434 176.094 -0.013 0.000 1.064 47 V CA 2.185 64.461 62.300 -0.040 0.000 1.066 47 V CB -0.870 30.946 31.823 -0.012 0.000 0.667 47 V HN 0.555 nan 8.190 nan 0.000 0.461 48 H N -0.591 118.414 119.070 -0.108 0.000 2.363 48 H HA -0.146 4.369 4.556 -0.069 0.000 0.301 48 H C 2.220 177.400 175.328 -0.246 0.000 1.074 48 H CA 1.543 57.466 56.048 -0.208 0.000 1.354 48 H CB 0.186 29.812 29.762 -0.228 0.000 1.397 48 H HN 0.427 nan 8.280 nan 0.000 0.516 49 D N 0.493 120.779 120.400 -0.190 0.000 2.103 49 D HA -0.172 4.426 4.640 -0.070 0.000 0.190 49 D C 1.857 178.096 176.300 -0.101 0.000 0.997 49 D CA 0.960 54.864 54.000 -0.159 0.000 0.833 49 D CB -0.158 40.625 40.800 -0.029 0.000 0.961 49 D HN 0.424 nan 8.370 nan 0.000 0.447 50 N N 0.515 119.169 118.700 -0.076 0.000 2.149 50 N HA -0.142 4.556 4.740 -0.070 0.000 0.188 50 N C 2.049 177.542 175.510 -0.029 0.000 1.019 50 N CA 0.441 53.464 53.050 -0.045 0.000 0.857 50 N CB -0.779 37.676 38.487 -0.053 0.000 0.997 50 N HN 0.259 nan 8.380 nan 0.000 0.426 51 c N 0.483 119.058 118.600 -0.042 0.000 2.432 51 c HA -0.132 4.396 4.570 -0.070 0.000 0.277 51 c C 2.497 176.621 174.090 0.057 0.000 1.249 51 c CA 0.382 56.708 56.329 -0.006 0.000 1.725 51 c CB -1.363 41.142 42.510 -0.009 0.000 2.028 51 c HN 0.368 nan 8.230 nan 0.000 0.477 52 Y N 1.798 121.955 120.300 -0.238 0.000 2.224 52 Y HA -0.079 4.429 4.550 -0.069 0.000 0.289 52 Y C 2.498 178.321 175.900 -0.128 0.000 1.146 52 Y CA 1.586 59.555 58.100 -0.219 0.000 1.182 52 Y CB -0.905 37.380 38.460 -0.293 0.000 0.983 52 Y HN 0.440 nan 8.280 nan 0.000 0.524 53 N N -1.111 117.624 118.700 0.058 0.000 2.309 53 N HA -0.138 4.560 4.740 -0.070 0.000 0.182 53 N C 2.037 177.542 175.510 -0.008 0.000 1.018 53 N CA 1.210 54.270 53.050 0.017 0.000 0.876 53 N CB -0.314 38.181 38.487 0.015 0.000 0.972 53 N HN 0.185 nan 8.380 nan 0.000 0.434 54 S N 0.030 115.722 115.700 -0.013 0.000 2.446 54 S HA 0.156 4.584 4.470 -0.070 0.000 0.225 54 S C 1.723 176.298 174.600 -0.042 0.000 1.016 54 S CA 0.556 58.742 58.200 -0.025 0.000 0.943 54 S CB 0.037 63.223 63.200 -0.023 0.000 0.786 54 S HN 0.373 nan 8.310 nan 0.000 0.508 55 A N 0.907 123.689 122.820 -0.063 0.000 2.206 55 A HA 0.197 4.475 4.320 -0.070 0.000 0.211 55 A C 2.008 179.534 177.584 -0.098 0.000 1.158 55 A CA 0.284 52.259 52.037 -0.102 0.000 0.761 55 A CB -0.228 18.660 19.000 -0.185 0.000 0.801 55 A HN 0.511 nan 8.150 nan 0.000 0.473 56 R N -0.287 120.170 120.500 -0.071 0.000 2.246 56 R HA 0.040 4.338 4.340 -0.070 0.000 0.199 56 R C 1.123 177.399 176.300 -0.040 0.000 0.984 56 R CA 0.614 56.680 56.100 -0.057 0.000 1.015 56 R CB -0.015 30.262 30.300 -0.038 0.000 0.930 56 R HN 0.604 nan 8.270 nan 0.000 0.475 57 E N 0.953 121.132 120.200 -0.036 0.000 2.409 57 E HA -0.120 4.188 4.350 -0.070 0.000 0.198 57 E C -0.027 176.556 176.600 -0.029 0.000 1.024 57 E CA 0.666 57.049 56.400 -0.028 0.000 0.861 57 E CB 0.130 29.816 29.700 -0.025 0.000 0.788 57 E HN 0.381 nan 8.360 nan 0.000 0.521 58 Q N 0.316 120.094 119.800 -0.037 0.000 2.257 58 Q HA 0.327 4.625 4.340 -0.070 0.000 0.255 58 Q C 0.125 176.106 176.000 -0.032 0.000 0.920 58 Q CA -0.645 55.137 55.803 -0.035 0.000 0.927 58 Q CB 1.685 30.398 28.738 -0.041 0.000 1.229 58 Q HN 0.078 nan 8.270 nan 0.000 0.433 59 G N 0.775 109.559 108.800 -0.025 0.000 2.321 59 G HA2 0.230 4.148 3.960 -0.070 0.000 0.237 59 G HA3 0.230 4.148 3.960 -0.070 0.000 0.237 59 G C 0.894 175.779 174.900 -0.025 0.000 1.282 59 G CA 0.160 45.247 45.100 -0.022 0.000 0.886 59 G HN 0.916 nan 8.290 nan 0.000 0.528 60 G N -0.001 108.785 108.800 -0.024 0.000 2.379 60 G HA2 -0.254 3.664 3.960 -0.070 0.000 0.297 60 G HA3 -0.254 3.664 3.960 -0.070 0.000 0.297 60 G C 0.534 175.413 174.900 -0.034 0.000 1.004 60 G CA 0.576 45.661 45.100 -0.025 0.000 0.921 60 G HN 1.379 nan 8.290 nan 0.000 0.511 61 c N 1.040 119.613 118.600 -0.045 0.000 2.264 61 c HA 0.731 5.259 4.570 -0.070 0.000 0.322 61 c C 0.693 174.731 174.090 -0.087 0.000 1.210 61 c CA -1.133 55.157 56.329 -0.065 0.000 1.539 61 c CB -0.238 42.230 42.510 -0.071 0.000 2.167 61 c HN 0.463 nan 8.230 nan 0.000 0.463 62 R N 6.044 126.489 120.500 -0.092 0.000 2.312 62 R HA 0.251 4.549 4.340 -0.070 0.000 0.310 62 R C -1.979 174.223 176.300 -0.164 0.000 1.064 62 R CA -1.343 54.692 56.100 -0.108 0.000 0.983 62 R CB 1.450 31.711 30.300 -0.065 0.000 1.139 62 R HN 0.503 nan 8.270 nan 0.000 0.536 63 P HA -0.276 nan 4.420 nan 0.000 0.217 63 P C 0.896 178.030 177.300 -0.276 0.000 1.162 63 P CA 1.304 64.097 63.100 -0.511 0.000 0.901 63 P CB 0.329 31.246 31.700 -1.305 0.000 0.793 64 K N -0.529 119.788 120.400 -0.139 0.000 2.032 64 K HA -0.157 4.121 4.320 -0.070 0.000 0.209 64 K C 1.945 178.510 176.600 -0.058 0.000 1.048 64 K CA 1.474 57.755 56.287 -0.010 0.000 0.927 64 K CB -0.838 31.683 32.500 0.035 0.000 0.712 64 K HN 0.342 nan 8.250 nan 0.000 0.441 65 Q N 0.778 120.538 119.800 -0.066 0.000 2.354 65 Q HA 0.010 4.308 4.340 -0.070 0.000 0.203 65 Q C 0.675 176.636 176.000 -0.066 0.000 0.933 65 Q CA 0.233 56.000 55.803 -0.060 0.000 0.901 65 Q CB -0.262 28.453 28.738 -0.038 0.000 1.007 65 Q HN 0.004 nan 8.270 nan 0.000 0.495 66 K N 2.268 122.621 120.400 -0.077 0.000 2.412 66 K HA 0.078 4.356 4.320 -0.070 0.000 0.281 66 K C -0.717 175.825 176.600 -0.096 0.000 1.027 66 K CA 0.385 56.633 56.287 -0.064 0.000 0.989 66 K CB 0.575 33.044 32.500 -0.053 0.000 0.935 66 K HN -0.157 nan 8.250 nan 0.000 0.475 67 T N 5.366 119.870 114.554 -0.083 0.000 2.799 67 T HA 0.415 4.723 4.350 -0.070 0.000 0.286 67 T C -0.838 173.823 174.700 -0.065 0.000 0.973 67 T CA -0.342 61.668 62.100 -0.150 0.000 1.035 67 T CB 0.143 68.966 68.868 -0.075 0.000 0.932 67 T HN 0.506 nan 8.240 nan 0.000 0.469 68 Y N -0.441 119.884 120.300 0.043 0.000 2.693 68 Y HA 0.828 5.335 4.550 -0.071 0.000 0.331 68 Y C -0.195 175.791 175.900 0.143 0.000 1.092 68 Y CA -1.610 56.525 58.100 0.057 0.000 1.131 68 Y CB 0.376 38.848 38.460 0.020 0.000 1.318 68 Y HN 0.359 nan 8.280 nan 0.000 0.510 69 T N 2.411 117.238 114.554 0.454 0.000 2.770 69 T HA 0.555 4.863 4.350 -0.070 0.000 0.283 69 T C -1.569 173.399 174.700 0.448 0.000 0.988 69 T CA -0.508 61.801 62.100 0.349 0.000 0.957 69 T CB 0.204 69.171 68.868 0.164 0.000 0.930 69 T HN 0.698 nan 8.240 nan 0.000 0.443 70 Y N 0.640 121.062 120.300 0.203 0.000 2.670 70 Y HA 0.763 5.270 4.550 -0.071 0.000 0.334 70 Y C -1.204 174.755 175.900 0.098 0.000 1.185 70 Y CA -1.530 56.659 58.100 0.148 0.000 1.053 70 Y CB 1.550 40.143 38.460 0.222 0.000 1.298 70 Y HN 0.568 nan 8.280 nan 0.000 0.459 71 Q N 1.065 120.819 119.800 -0.077 0.000 2.359 71 Q HA 0.613 4.911 4.340 -0.070 0.000 0.274 71 Q C -1.980 174.008 176.000 -0.019 0.000 1.074 71 Q CA -0.888 54.810 55.803 -0.175 0.000 0.810 71 Q CB 2.599 31.290 28.738 -0.078 0.000 1.342 71 Q HN 1.110 nan 8.270 nan 0.000 0.427 72 c N 3.982 122.555 118.600 -0.044 0.000 2.293 72 c HA 0.816 5.344 4.570 -0.070 0.000 0.323 72 c C -1.251 172.846 174.090 0.012 0.000 1.240 72 c CA -0.287 56.068 56.329 0.044 0.000 1.497 72 c CB -0.056 42.508 42.510 0.090 0.000 2.171 72 c HN 0.832 nan 8.230 nan 0.000 0.465 73 K N 4.358 124.769 120.400 0.018 0.000 2.507 73 K HA 0.633 4.911 4.320 -0.070 0.000 0.251 73 K C 0.286 176.895 176.600 0.015 0.000 0.943 73 K CA 0.512 56.805 56.287 0.009 0.000 0.794 73 K CB 1.382 33.881 32.500 -0.001 0.000 1.188 73 K HN 1.768 nan 8.250 nan 0.000 0.428 74 A N 3.154 125.982 122.820 0.014 0.000 2.816 74 A HA -0.104 4.173 4.320 -0.070 0.000 0.270 74 A C 1.198 178.795 177.584 0.021 0.000 1.413 74 A CA 1.918 53.965 52.037 0.016 0.000 0.866 74 A CB -2.347 16.660 19.000 0.012 0.000 1.032 74 A HN 1.961 nan 8.150 nan 0.000 0.642 75 G N -3.201 105.615 108.800 0.028 0.000 2.176 75 G HA2 0.216 4.134 3.960 -0.070 0.000 0.232 75 G HA3 0.216 4.134 3.960 -0.070 0.000 0.232 75 G C 1.258 176.177 174.900 0.033 0.000 0.986 75 G CA 0.802 45.922 45.100 0.033 0.000 0.643 75 G HN 2.503 nan 8.290 nan 0.000 0.522 76 G N 0.501 109.320 108.800 0.030 0.000 2.428 76 G HA2 0.626 4.544 3.960 -0.070 0.000 0.320 76 G HA3 0.626 4.544 3.960 -0.070 0.000 0.320 76 G C 0.182 175.106 174.900 0.040 0.000 1.098 76 G CA -0.622 44.495 45.100 0.029 0.000 0.984 76 G HN 0.499 nan 8.290 nan 0.000 0.444 77 L N 1.764 123.017 121.223 0.050 0.000 2.397 77 L HA 0.405 4.703 4.340 -0.070 0.000 0.271 77 L C 0.385 177.290 176.870 0.058 0.000 1.148 77 L CA 0.087 54.975 54.840 0.081 0.000 0.825 77 L CB 1.222 43.330 42.059 0.080 0.000 1.117 77 L HN 0.363 nan 8.230 nan 0.000 0.456 78 S N 1.081 116.830 115.700 0.082 0.000 2.575 78 S HA 0.366 4.794 4.470 -0.070 0.000 0.278 78 S C -0.943 173.706 174.600 0.081 0.000 1.139 78 S CA -0.624 57.608 58.200 0.052 0.000 0.954 78 S CB 1.618 64.838 63.200 0.034 0.000 1.054 78 S HN 0.538 nan 8.310 nan 0.000 0.483 79 c N 2.907 121.528 118.600 0.036 0.000 2.307 79 c HA 0.601 5.129 4.570 -0.070 0.000 0.340 79 c C 1.155 175.267 174.090 0.036 0.000 1.275 79 c CA -0.554 55.795 56.329 0.033 0.000 1.811 79 c CB 0.288 42.759 42.510 -0.065 0.000 2.372 79 c HN 0.905 nan 8.230 nan 0.000 0.531 80 S N 1.879 117.618 115.700 0.066 0.000 2.585 80 S HA 0.280 4.708 4.470 -0.070 0.000 0.273 80 S C 1.355 175.973 174.600 0.030 0.000 1.339 80 S CA 0.043 58.270 58.200 0.045 0.000 1.028 80 S CB 0.978 64.212 63.200 0.056 0.000 0.906 80 S HN 1.019 nan 8.310 nan 0.000 0.528 81 G N 0.341 109.152 108.800 0.019 0.000 2.813 81 G HA2 0.226 4.144 3.960 -0.070 0.000 0.209 81 G HA3 0.226 4.144 3.960 -0.070 0.000 0.209 81 G C 0.517 175.426 174.900 0.014 0.000 1.150 81 G CA 0.254 45.361 45.100 0.011 0.000 0.785 81 G HN 0.802 nan 8.290 nan 0.000 0.535 82 A N 0.957 123.791 122.820 0.023 0.000 3.202 82 A HA 0.478 4.756 4.320 -0.070 0.000 0.258 82 A C -0.018 177.586 177.584 0.033 0.000 1.572 82 A CA -0.476 51.574 52.037 0.023 0.000 1.241 82 A CB -0.291 18.722 19.000 0.022 0.000 1.127 82 A HN 0.168 nan 8.150 nan 0.000 0.648 83 N N 0.976 119.693 118.700 0.029 0.000 2.258 83 N HA 0.239 4.937 4.740 -0.070 0.000 0.299 83 N C -0.517 175.004 175.510 0.019 0.000 1.047 83 N CA -0.511 52.561 53.050 0.037 0.000 0.814 83 N CB 1.697 40.212 38.487 0.046 0.000 1.413 83 N HN 0.663 nan 8.380 nan 0.000 0.478 84 N N -0.545 118.166 118.700 0.019 0.000 2.263 84 N HA 0.017 4.715 4.740 -0.070 0.000 0.239 84 N C 1.189 176.697 175.510 -0.003 0.000 1.317 84 N CA -0.226 52.828 53.050 0.006 0.000 0.909 84 N CB 0.168 38.658 38.487 0.005 0.000 1.171 84 N HN 0.337 nan 8.380 nan 0.000 0.492 85 S N -0.847 114.846 115.700 -0.011 0.000 2.359 85 S HA -0.268 4.160 4.470 -0.070 0.000 0.222 85 S C 2.025 176.607 174.600 -0.030 0.000 1.038 85 S CA 1.387 59.575 58.200 -0.021 0.000 1.051 85 S CB -0.951 62.236 63.200 -0.021 0.000 0.944 85 S HN 0.682 nan 8.310 nan 0.000 0.433 86 c N 1.487 120.070 118.600 -0.029 0.000 2.413 86 c HA 0.062 4.590 4.570 -0.070 0.000 0.278 86 c C 3.063 177.131 174.090 -0.036 0.000 1.224 86 c CA 1.411 57.715 56.329 -0.042 0.000 1.732 86 c CB -1.847 40.639 42.510 -0.040 0.000 2.050 86 c HN 0.705 nan 8.230 nan 0.000 0.463 87 A N 0.556 123.379 122.820 0.004 0.000 1.892 87 A HA -0.016 4.262 4.320 -0.070 0.000 0.218 87 A C 2.504 180.085 177.584 -0.006 0.000 1.188 87 A CA 2.739 54.814 52.037 0.062 0.000 0.631 87 A CB -1.364 17.704 19.000 0.114 0.000 0.822 87 A HN 1.037 nan 8.150 nan 0.000 0.447 88 A N -0.562 122.243 122.820 -0.026 0.000 1.978 88 A HA -0.124 4.154 4.320 -0.070 0.000 0.220 88 A C 2.373 179.894 177.584 -0.105 0.000 1.170 88 A CA 2.606 54.605 52.037 -0.062 0.000 0.636 88 A CB -1.247 17.731 19.000 -0.037 0.000 0.810 88 A HN 0.721 nan 8.150 nan 0.000 0.448 89 T N -2.324 112.173 114.554 -0.095 0.000 2.894 89 T HA -0.111 4.197 4.350 -0.070 0.000 0.258 89 T C 1.994 176.609 174.700 -0.142 0.000 1.043 89 T CA 1.823 63.860 62.100 -0.105 0.000 1.141 89 T CB -1.215 67.602 68.868 -0.085 0.000 0.873 89 T HN 0.631 nan 8.240 nan 0.000 0.449 90 T N -0.374 114.078 114.554 -0.169 0.000 2.867 90 T HA -0.117 4.191 4.350 -0.070 0.000 0.268 90 T C 2.244 176.777 174.700 -0.278 0.000 1.057 90 T CA 0.946 62.917 62.100 -0.214 0.000 1.136 90 T CB -1.290 67.444 68.868 -0.224 0.000 0.874 90 T HN 0.488 nan 8.240 nan 0.000 0.466 91 c N 1.643 119.930 118.600 -0.522 0.000 2.436 91 c HA -0.061 4.467 4.570 -0.070 0.000 0.277 91 c C 2.545 176.339 174.090 -0.494 0.000 1.241 91 c CA 1.441 57.150 56.329 -1.033 0.000 1.721 91 c CB -1.398 40.535 42.510 -0.961 0.000 2.043 91 c HN 0.710 nan 8.230 nan 0.000 0.472 92 D N -0.527 119.698 120.400 -0.291 0.000 2.158 92 D HA -0.148 4.450 4.640 -0.070 0.000 0.197 92 D C 2.160 178.378 176.300 -0.137 0.000 0.995 92 D CA 1.777 55.673 54.000 -0.174 0.000 0.846 92 D CB -0.275 40.455 40.800 -0.117 0.000 0.941 92 D HN 0.612 nan 8.370 nan 0.000 0.456 93 c N 0.349 118.884 118.600 -0.108 0.000 2.436 93 c HA -0.107 4.421 4.570 -0.070 0.000 0.277 93 c C 2.259 176.312 174.090 -0.062 0.000 1.241 93 c CA 0.769 57.090 56.329 -0.012 0.000 1.721 93 c CB -0.889 41.700 42.510 0.132 0.000 2.043 93 c HN 0.433 nan 8.230 nan 0.000 0.472 94 D N 0.101 120.405 120.400 -0.160 0.000 2.117 94 D HA -0.133 4.465 4.640 -0.070 0.000 0.197 94 D C 2.269 178.441 176.300 -0.214 0.000 0.987 94 D CA 0.980 54.768 54.000 -0.353 0.000 0.829 94 D CB -0.569 40.079 40.800 -0.252 0.000 0.961 94 D HN 0.482 nan 8.370 nan 0.000 0.460 95 R N 0.503 120.892 120.500 -0.184 0.000 2.094 95 R HA -0.123 4.175 4.340 -0.070 0.000 0.239 95 R C 2.439 178.661 176.300 -0.130 0.000 1.137 95 R CA 1.074 57.098 56.100 -0.127 0.000 0.943 95 R CB -0.425 29.807 30.300 -0.112 0.000 0.850 95 R HN 0.183 nan 8.270 nan 0.000 0.433 96 L N 0.179 121.325 121.223 -0.129 0.000 2.131 96 L HA -0.117 4.181 4.340 -0.070 0.000 0.210 96 L C 2.739 179.505 176.870 -0.173 0.000 1.092 96 L CA 1.175 55.947 54.840 -0.113 0.000 0.759 96 L CB -0.506 41.507 42.059 -0.077 0.000 0.903 96 L HN 0.349 nan 8.230 nan 0.000 0.435 97 A N 0.176 122.830 122.820 -0.276 0.000 1.855 97 A HA -0.148 4.130 4.320 -0.070 0.000 0.215 97 A C 2.569 179.670 177.584 -0.804 0.000 1.191 97 A CA 1.652 53.378 52.037 -0.519 0.000 0.613 97 A CB -0.790 17.738 19.000 -0.786 0.000 0.829 97 A HN 0.366 nan 8.150 nan 0.000 0.442 98 A N -0.094 122.384 122.820 -0.571 0.000 1.908 98 A HA -0.131 4.147 4.320 -0.070 0.000 0.218 98 A C 2.118 179.550 177.584 -0.253 0.000 1.181 98 A CA 1.666 53.417 52.037 -0.475 0.000 0.627 98 A CB -0.657 18.229 19.000 -0.190 0.000 0.818 98 A HN 0.517 nan 8.150 nan 0.000 0.445 99 I N -1.247 119.226 120.570 -0.162 0.000 2.315 99 I HA -0.256 3.872 4.170 -0.070 0.000 0.248 99 I C 2.601 178.705 176.117 -0.022 0.000 1.117 99 I CA 1.021 62.283 61.300 -0.063 0.000 1.404 99 I CB -0.354 37.617 38.000 -0.048 0.000 1.071 99 I HN 0.525 nan 8.210 nan 0.000 0.419 100 c N 0.595 119.172 118.600 -0.039 0.000 2.435 100 c HA -0.151 4.377 4.570 -0.070 0.000 0.279 100 c C 2.753 176.968 174.090 0.209 0.000 1.321 100 c CA 0.462 56.830 56.329 0.066 0.000 1.752 100 c CB -1.026 41.525 42.510 0.067 0.000 1.959 100 c HN 0.408 nan 8.230 nan 0.000 0.500 101 F N 1.601 121.473 119.950 -0.130 0.000 2.186 101 F HA 0.075 4.561 4.527 -0.069 0.000 0.299 101 F C 2.555 178.316 175.800 -0.065 0.000 1.090 101 F CA 0.983 58.864 58.000 -0.199 0.000 1.307 101 F CB -1.498 37.207 39.000 -0.491 0.000 1.019 101 F HN 0.273 nan 8.300 nan 0.000 0.489 102 A N -0.064 122.847 122.820 0.152 0.000 1.969 102 A HA 0.010 4.288 4.320 -0.070 0.000 0.218 102 A C 2.562 180.204 177.584 0.097 0.000 1.169 102 A CA 1.735 53.840 52.037 0.112 0.000 0.635 102 A CB -1.326 17.716 19.000 0.070 0.000 0.810 102 A HN 0.381 nan 8.150 nan 0.000 0.445 103 G N -0.803 108.049 108.800 0.087 0.000 2.492 103 G HA2 0.366 4.284 3.960 -0.070 0.000 0.214 103 G HA3 0.366 4.284 3.960 -0.070 0.000 0.214 103 G C 0.794 175.739 174.900 0.075 0.000 1.147 103 G CA 0.600 45.742 45.100 0.070 0.000 0.809 103 G HN 0.788 nan 8.290 nan 0.000 0.533 104 A N 1.122 123.993 122.820 0.086 0.000 2.477 104 A HA 0.573 4.851 4.320 -0.070 0.000 0.246 104 A C -2.214 175.418 177.584 0.079 0.000 1.078 104 A CA -0.778 51.301 52.037 0.070 0.000 0.770 104 A CB 0.165 19.196 19.000 0.051 0.000 1.011 104 A HN 0.192 nan 8.150 nan 0.000 0.494 105 P HA 0.227 nan 4.420 nan 0.000 0.275 105 P C -1.069 176.298 177.300 0.111 0.000 1.228 105 P CA 0.097 63.255 63.100 0.098 0.000 0.786 105 P CB 0.305 32.054 31.700 0.082 0.000 0.927 106 Y N 2.710 123.018 120.300 0.013 0.000 2.326 106 Y HA 0.377 4.896 4.550 -0.051 0.000 0.337 106 Y C -0.019 175.937 175.900 0.093 0.000 1.023 106 Y CA -0.471 57.624 58.100 -0.009 0.000 1.143 106 Y CB 0.696 39.097 38.460 -0.097 0.000 1.183 106 Y HN 0.253 nan 8.280 nan 0.000 0.485 107 N N 4.930 123.724 118.700 0.155 0.000 2.446 107 N HA 0.125 4.823 4.740 -0.070 0.000 0.265 107 N C 0.041 175.667 175.510 0.193 0.000 0.975 107 N CA -0.239 52.920 53.050 0.181 0.000 0.928 107 N CB 1.046 39.595 38.487 0.103 0.000 1.160 107 N HN 0.779 nan 8.380 nan 0.000 0.495 108 D N 1.920 122.464 120.400 0.241 0.000 2.219 108 D HA -0.099 4.499 4.640 -0.070 0.000 0.205 108 D C 0.714 177.085 176.300 0.119 0.000 0.970 108 D CA 0.829 54.970 54.000 0.234 0.000 0.851 108 D CB 0.348 41.243 40.800 0.159 0.000 0.943 108 D HN 0.560 nan 8.370 nan 0.000 0.488 109 N N 1.175 119.902 118.700 0.045 0.000 2.453 109 N HA -0.088 4.610 4.740 -0.070 0.000 0.183 109 N C 0.491 175.943 175.510 -0.095 0.000 1.041 109 N CA 0.535 53.578 53.050 -0.011 0.000 0.900 109 N CB -0.082 38.396 38.487 -0.015 0.000 0.961 109 N HN 0.161 nan 8.380 nan 0.000 0.443 110 N N -0.325 118.256 118.700 -0.199 0.000 2.279 110 N HA 0.005 4.703 4.740 -0.070 0.000 0.226 110 N C -0.919 174.178 175.510 -0.688 0.000 1.126 110 N CA -0.148 52.610 53.050 -0.487 0.000 0.846 110 N CB -0.035 38.043 38.487 -0.682 0.000 1.050 110 N HN 0.247 nan 8.380 nan 0.000 0.502 111 Y N 1.203 121.271 120.300 -0.386 0.000 2.335 111 Y HA 0.346 4.867 4.550 -0.049 0.000 0.338 111 Y C 0.205 176.027 175.900 -0.130 0.000 0.977 111 Y CA -1.323 56.653 58.100 -0.207 0.000 1.114 111 Y CB 0.596 39.083 38.460 0.045 0.000 1.182 111 Y HN 0.145 nan 8.280 nan 0.000 0.463 112 N N 4.194 122.431 118.700 -0.771 0.000 2.671 112 N HA -0.229 4.469 4.740 -0.070 0.000 0.261 112 N C -1.203 174.124 175.510 -0.305 0.000 1.053 112 N CA 1.183 53.881 53.050 -0.587 0.000 0.732 112 N CB -1.117 36.955 38.487 -0.692 0.000 0.887 112 N HN 0.736 nan 8.380 nan 0.000 0.546 113 I N -3.019 117.396 120.570 -0.258 0.000 2.677 113 I HA 0.460 4.588 4.170 -0.070 0.000 0.305 113 I C 0.514 176.541 176.117 -0.149 0.000 0.988 113 I CA -0.921 60.269 61.300 -0.182 0.000 1.260 113 I CB 0.988 38.876 38.000 -0.187 0.000 1.410 113 I HN 0.083 nan 8.210 nan 0.000 0.523 114 D N 4.201 124.532 120.400 -0.114 0.000 2.348 114 D HA 0.151 4.749 4.640 -0.070 0.000 0.259 114 D C 0.947 177.190 176.300 -0.095 0.000 1.296 114 D CA 0.029 53.972 54.000 -0.094 0.000 0.931 114 D CB 0.534 41.291 40.800 -0.073 0.000 1.067 114 D HN 0.631 nan 8.370 nan 0.000 0.503 115 L N 3.525 124.687 121.223 -0.101 0.000 2.012 115 L HA -0.198 4.100 4.340 -0.070 0.000 0.210 115 L C 2.437 179.257 176.870 -0.083 0.000 1.073 115 L CA 1.228 56.006 54.840 -0.103 0.000 0.748 115 L CB -0.529 41.467 42.059 -0.105 0.000 0.891 115 L HN 0.421 nan 8.230 nan 0.000 0.431 116 K N 0.555 120.914 120.400 -0.068 0.000 2.127 116 K HA -0.223 4.055 4.320 -0.070 0.000 0.208 116 K C 1.939 178.509 176.600 -0.050 0.000 1.047 116 K CA 1.740 57.995 56.287 -0.054 0.000 0.927 116 K CB -0.090 32.384 32.500 -0.044 0.000 0.716 116 K HN 0.327 nan 8.250 nan 0.000 0.450 117 A N 0.034 122.822 122.820 -0.053 0.000 2.095 117 A HA 0.088 4.366 4.320 -0.070 0.000 0.212 117 A C 1.713 179.266 177.584 -0.051 0.000 1.162 117 A CA 0.210 52.219 52.037 -0.047 0.000 0.753 117 A CB 0.064 19.037 19.000 -0.044 0.000 0.840 117 A HN 0.156 nan 8.150 nan 0.000 0.468 118 R N -1.040 119.420 120.500 -0.065 0.000 2.225 118 R HA 0.121 4.419 4.340 -0.070 0.000 0.194 118 R C 1.628 177.885 176.300 -0.072 0.000 0.957 118 R CA 1.188 57.247 56.100 -0.070 0.000 1.042 118 R CB -0.733 29.513 30.300 -0.089 0.000 1.004 118 R HN 0.587 nan 8.270 nan 0.000 0.509 119 c N 0.457 119.006 118.600 -0.086 0.000 3.096 119 c HA 0.190 4.718 4.570 -0.070 0.000 0.284 119 c C 0.499 174.551 174.090 -0.064 0.000 1.379 119 c CA -0.236 56.034 56.329 -0.098 0.000 1.686 119 c CB -0.217 42.200 42.510 -0.156 0.000 2.129 119 c HN 0.419 nan 8.230 nan 0.000 0.586 120 Q N 0.000 119.765 119.800 -0.058 0.000 2.315 120 Q HA 0.000 4.298 4.340 -0.070 0.000 0.214 120 Q CA 0.000 55.782 55.803 -0.035 0.000 1.022 120 Q CB 0.000 28.724 28.738 -0.024 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481