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 1g0z_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLKQFKNMIQ cAGTXXRTWT SYIGYGcYcG YGGSGTPVDE LDRccYTHDH DATA SEQUENCE cYNKAANIPG cNPLIKTYSY TcTKPNITcN DTSDScARFI cDcDRTAAIc DATA SEQUENCE FASAPYNINN IMISASTScQ 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 0.000 175.511 175.510 0.002 0.000 1.280 1 N CA 0.000 52.962 53.050 -0.147 0.000 0.885 1 N CB 0.000 38.407 38.487 -0.134 0.000 1.341 2 L N 0.137 121.404 121.223 0.073 0.000 2.043 2 L HA -0.007 4.337 4.340 0.006 0.000 0.212 2 L C 2.107 178.995 176.870 0.031 0.000 1.075 2 L CA 1.932 56.862 54.840 0.151 0.000 0.752 2 L CB -0.585 41.538 42.059 0.106 0.000 0.891 2 L HN 0.797 nan 8.230 nan 0.000 0.432 3 K N -0.540 119.830 120.400 -0.051 0.000 2.097 3 K HA -0.183 4.141 4.320 0.006 0.000 0.206 3 K C 1.965 178.538 176.600 -0.044 0.000 1.049 3 K CA 1.616 57.846 56.287 -0.095 0.000 0.933 3 K CB -0.047 32.409 32.500 -0.072 0.000 0.717 3 K HN 0.561 nan 8.250 nan 0.000 0.442 4 Q N -0.815 118.967 119.800 -0.031 0.000 2.123 4 Q HA -0.127 4.217 4.340 0.006 0.000 0.199 4 Q C 1.946 177.960 176.000 0.023 0.000 0.966 4 Q CA 1.141 56.934 55.803 -0.016 0.000 0.845 4 Q CB -0.209 28.367 28.738 -0.271 0.000 0.907 4 Q HN 0.220 nan 8.270 nan 0.000 0.439 5 F N 2.109 122.021 119.950 -0.063 0.000 2.134 5 F HA -0.147 4.384 4.527 0.007 0.000 0.299 5 F C 1.743 177.509 175.800 -0.056 0.000 1.097 5 F CA 1.398 59.376 58.000 -0.037 0.000 1.264 5 F CB -0.087 38.942 39.000 0.048 0.000 1.001 5 F HN -0.146 nan 8.300 nan 0.000 0.479 6 K N 0.192 120.461 120.400 -0.217 0.000 2.032 6 K HA -0.223 4.101 4.320 0.006 0.000 0.209 6 K C 1.827 178.370 176.600 -0.096 0.000 1.048 6 K CA 2.091 58.183 56.287 -0.325 0.000 0.927 6 K CB -0.475 31.682 32.500 -0.572 0.000 0.712 6 K HN 0.350 nan 8.250 nan 0.000 0.441 7 N N 0.379 119.073 118.700 -0.010 0.000 2.188 7 N HA -0.080 4.664 4.740 0.006 0.000 0.184 7 N C 1.799 177.375 175.510 0.111 0.000 1.018 7 N CA 0.989 54.098 53.050 0.097 0.000 0.858 7 N CB 0.019 38.617 38.487 0.185 0.000 0.989 7 N HN 0.111 nan 8.380 nan 0.000 0.426 8 M N 0.282 119.914 119.600 0.054 0.000 2.159 8 M HA -0.139 4.345 4.480 0.006 0.000 0.263 8 M C 1.793 178.095 176.300 0.003 0.000 1.063 8 M CA 1.316 56.639 55.300 0.039 0.000 1.110 8 M CB -0.247 32.337 32.600 -0.027 0.000 1.374 8 M HN 0.211 nan 8.290 nan 0.000 0.411 9 I N 0.377 120.895 120.570 -0.086 0.000 2.163 9 I HA -0.353 3.821 4.170 0.006 0.000 0.243 9 I C 2.485 178.641 176.117 0.065 0.000 1.085 9 I CA 1.705 62.970 61.300 -0.059 0.000 1.347 9 I CB -0.473 37.467 38.000 -0.100 0.000 1.044 9 I HN 0.467 nan 8.210 nan 0.000 0.408 10 Q N -0.347 119.507 119.800 0.089 0.000 2.451 10 Q HA -0.104 4.240 4.340 0.006 0.000 0.206 10 Q C 2.302 178.352 176.000 0.082 0.000 0.947 10 Q CA 0.828 56.689 55.803 0.097 0.000 0.937 10 Q CB -0.413 28.389 28.738 0.108 0.000 1.025 10 Q HN 0.561 nan 8.270 nan 0.000 0.511 11 c N 0.697 119.349 118.600 0.087 0.000 2.489 11 c HA 0.178 4.752 4.570 0.006 0.000 0.279 11 c C 2.738 176.870 174.090 0.070 0.000 1.266 11 c CA 1.193 57.576 56.329 0.091 0.000 1.707 11 c CB -0.793 41.797 42.510 0.134 0.000 2.059 11 c HN 0.671 nan 8.230 nan 0.000 0.481 12 A N -0.419 122.437 122.820 0.061 0.000 2.072 12 A HA 0.481 4.805 4.320 0.006 0.000 0.216 12 A C 1.238 178.854 177.584 0.054 0.000 1.156 12 A CA 1.285 53.350 52.037 0.047 0.000 0.701 12 A CB -0.662 18.354 19.000 0.026 0.000 0.816 12 A HN 0.752 nan 8.150 nan 0.000 0.458 13 G N -2.125 106.717 108.800 0.070 0.000 3.042 13 G HA2 0.508 4.471 3.960 0.006 0.000 0.278 13 G HA3 0.508 4.471 3.960 0.006 0.000 0.278 13 G C -0.369 174.571 174.900 0.066 0.000 1.371 13 G CA -0.005 45.144 45.100 0.082 0.000 1.009 13 G HN 0.066 nan 8.290 nan 0.000 0.523 18 T N -2.006 112.532 114.554 -0.026 0.000 2.849 18 T HA 0.233 4.587 4.350 0.006 0.000 0.276 18 T C 1.447 176.229 174.700 0.138 0.000 0.971 18 T CA -0.669 61.477 62.100 0.076 0.000 0.949 18 T CB 0.596 69.459 68.868 -0.008 0.000 1.093 18 T HN 0.816 nan 8.240 nan 0.000 0.545 19 W N 0.517 121.864 121.300 0.078 0.000 2.374 19 W HA -0.154 4.507 4.660 0.001 0.000 0.288 19 W C 1.580 178.155 176.519 0.092 0.000 1.218 19 W CA 1.860 59.279 57.345 0.124 0.000 1.245 19 W CB -2.195 27.258 29.460 -0.012 0.000 1.126 19 W HN 0.836 nan 8.180 nan 0.000 0.545 20 T N -0.949 113.046 114.554 -0.933 0.000 2.849 20 T HA -0.234 4.120 4.350 0.006 0.000 0.270 20 T C 1.998 176.450 174.700 -0.414 0.000 1.066 20 T CA 1.989 63.565 62.100 -0.874 0.000 1.130 20 T CB -0.902 67.436 68.868 -0.883 0.000 0.864 20 T HN 0.212 nan 8.240 nan 0.000 0.481 21 S N 0.477 115.918 115.700 -0.432 0.000 2.442 21 S HA -0.030 4.444 4.470 0.006 0.000 0.236 21 S C 0.276 174.561 174.600 -0.525 0.000 1.007 21 S CA 0.277 58.136 58.200 -0.569 0.000 0.965 21 S CB -0.512 62.123 63.200 -0.942 0.000 0.773 21 S HN 0.785 nan 8.310 nan 0.000 0.504 22 Y N 0.393 120.666 120.300 -0.046 0.000 2.685 22 Y HA 0.507 5.060 4.550 0.005 0.000 0.339 22 Y C 0.868 176.810 175.900 0.071 0.000 0.961 22 Y CA -0.491 57.587 58.100 -0.036 0.000 1.330 22 Y CB -0.066 38.240 38.460 -0.257 0.000 1.269 22 Y HN 0.190 nan 8.280 nan 0.000 0.566 23 I N -0.637 120.021 120.570 0.148 0.000 3.081 23 I HA 0.169 4.343 4.170 0.006 0.000 0.274 23 I C 1.427 177.636 176.117 0.154 0.000 1.178 23 I CA 0.586 61.987 61.300 0.168 0.000 1.460 23 I CB 0.623 38.663 38.000 0.066 0.000 1.137 23 I HN 0.427 nan 8.210 nan 0.000 0.443 24 G N -0.041 108.834 108.800 0.126 0.000 4.740 24 G HA2 0.256 4.219 3.960 0.006 0.000 0.290 24 G HA3 0.256 4.219 3.960 0.006 0.000 0.290 24 G C -1.350 173.616 174.900 0.109 0.000 1.333 24 G CA -0.080 45.080 45.100 0.101 0.000 0.923 24 G HN 0.005 nan 8.290 nan 0.000 0.559 25 Y N 1.529 121.834 120.300 0.008 0.000 2.429 25 Y HA 0.577 5.130 4.550 0.006 0.000 0.342 25 Y C 0.951 176.837 175.900 -0.023 0.000 1.004 25 Y CA 0.486 58.557 58.100 -0.049 0.000 1.075 25 Y CB 1.799 40.205 38.460 -0.089 0.000 1.214 25 Y HN 0.883 nan 8.280 nan 0.000 0.455 26 G N 2.433 110.931 108.800 -0.502 0.000 2.578 26 G HA2 -0.330 3.634 3.960 0.006 0.000 0.284 26 G HA3 -0.330 3.634 3.960 0.006 0.000 0.284 26 G C 0.634 175.497 174.900 -0.062 0.000 1.283 26 G CA 0.124 45.085 45.100 -0.232 0.000 0.944 26 G HN 0.967 nan 8.290 nan 0.000 0.558 27 c N -1.419 117.189 118.600 0.014 0.000 2.673 27 c HA 0.427 5.000 4.570 0.006 0.000 0.264 27 c C 1.717 175.608 174.090 -0.331 0.000 1.304 27 c CA 1.165 57.418 56.329 -0.126 0.000 1.727 27 c CB -1.138 41.310 42.510 -0.103 0.000 1.932 27 c HN 0.504 nan 8.230 nan 0.000 0.563 28 Y N -1.516 118.856 120.300 0.120 0.000 2.448 28 Y HA 0.266 4.820 4.550 0.006 0.000 0.257 28 Y C 1.335 177.325 175.900 0.150 0.000 1.089 28 Y CA -0.549 57.634 58.100 0.139 0.000 1.245 28 Y CB -0.264 38.315 38.460 0.198 0.000 1.282 28 Y HN 0.103 nan 8.280 nan 0.000 0.529 29 c N 1.863 120.638 118.600 0.292 0.000 2.585 29 c HA 0.620 5.194 4.570 0.006 0.000 0.406 29 c C 1.289 175.517 174.090 0.231 0.000 1.312 29 c CA 0.630 57.117 56.329 0.264 0.000 1.924 29 c CB -0.484 42.186 42.510 0.267 0.000 2.578 29 c HN 0.866 nan 8.230 nan 0.000 0.580 30 G N 2.182 111.132 108.800 0.250 0.000 2.451 30 G HA2 -0.146 3.818 3.960 0.006 0.000 0.208 30 G HA3 -0.146 3.818 3.960 0.006 0.000 0.208 30 G C -0.866 174.179 174.900 0.241 0.000 1.248 30 G CA -0.383 44.871 45.100 0.257 0.000 0.989 30 G HN 0.779 nan 8.290 nan 0.000 0.559 31 Y N 2.414 122.792 120.300 0.130 0.000 2.346 31 Y HA 0.423 4.977 4.550 0.006 0.000 0.330 31 Y C 1.623 177.564 175.900 0.068 0.000 1.178 31 Y CA 2.068 60.230 58.100 0.103 0.000 1.331 31 Y CB 0.683 39.194 38.460 0.085 0.000 1.253 31 Y HN 2.249 nan 8.280 nan 0.000 0.529 32 G N 2.828 111.288 108.800 -0.566 0.000 2.616 32 G HA2 0.112 4.075 3.960 0.006 0.000 0.361 32 G HA3 0.112 4.075 3.960 0.006 0.000 0.361 32 G C 0.229 175.061 174.900 -0.114 0.000 1.361 32 G CA 0.350 45.254 45.100 -0.326 0.000 0.969 32 G HN 2.047 nan 8.290 nan 0.000 0.528 33 G N -3.087 105.627 108.800 -0.144 0.000 2.326 33 G HA2 0.629 4.592 3.960 0.006 0.000 0.413 33 G HA3 0.629 4.592 3.960 0.006 0.000 0.413 33 G C -0.496 174.116 174.900 -0.480 0.000 1.444 33 G CA 0.663 45.508 45.100 -0.425 0.000 1.002 33 G HN 2.734 nan 8.290 nan 0.000 0.649 34 S N -0.861 114.473 115.700 -0.609 0.000 2.625 34 S HA 1.081 5.555 4.470 0.006 0.000 0.271 34 S C 0.580 175.108 174.600 -0.120 0.000 1.161 34 S CA 0.462 58.543 58.200 -0.199 0.000 0.820 34 S CB 1.452 64.622 63.200 -0.050 0.000 1.137 34 S HN 3.115 nan 8.310 nan 0.000 0.470 35 G N 0.412 109.292 108.800 0.134 0.000 2.615 35 G HA2 0.056 4.019 3.960 0.006 0.000 0.218 35 G HA3 0.056 4.019 3.960 0.006 0.000 0.218 35 G C -0.512 174.552 174.900 0.274 0.000 1.339 35 G CA -0.339 44.847 45.100 0.143 0.000 0.884 35 G HN 1.439 nan 8.290 nan 0.000 0.559 36 T N 3.300 117.951 114.554 0.161 0.000 2.767 36 T HA 0.585 4.938 4.350 0.006 0.000 0.288 36 T C -2.350 172.428 174.700 0.130 0.000 0.963 36 T CA -0.535 61.618 62.100 0.088 0.000 1.019 36 T CB 1.674 70.551 68.868 0.014 0.000 0.923 36 T HN 0.476 nan 8.240 nan 0.000 0.468 37 P HA -0.003 nan 4.420 nan 0.000 0.260 37 P C 1.313 178.649 177.300 0.060 0.000 1.185 37 P CA -0.143 63.026 63.100 0.115 0.000 0.763 37 P CB 0.359 32.004 31.700 -0.092 0.000 0.776 38 V N 0.739 120.700 119.914 0.079 0.000 2.594 38 V HA -0.107 4.017 4.120 0.006 0.000 0.253 38 V C 0.601 176.715 176.094 0.035 0.000 1.069 38 V CA 1.852 64.169 62.300 0.029 0.000 1.082 38 V CB -1.151 30.662 31.823 -0.017 0.000 0.680 38 V HN 0.569 nan 8.190 nan 0.000 0.469 39 D N -2.461 117.983 120.400 0.074 0.000 2.838 39 D HA 0.160 4.803 4.640 0.006 0.000 0.334 39 D C 0.916 177.272 176.300 0.094 0.000 1.315 39 D CA -0.081 53.966 54.000 0.078 0.000 0.917 39 D CB 0.961 41.819 40.800 0.097 0.000 1.435 39 D HN 0.022 nan 8.370 nan 0.000 0.517 40 E N -0.910 119.340 120.200 0.084 0.000 2.049 40 E HA -0.216 4.138 4.350 0.006 0.000 0.198 40 E C 1.915 178.583 176.600 0.114 0.000 1.007 40 E CA 1.300 57.750 56.400 0.084 0.000 0.809 40 E CB -0.075 29.669 29.700 0.073 0.000 0.749 40 E HN 0.351 nan 8.360 nan 0.000 0.450 41 L N 1.618 122.908 121.223 0.111 0.000 2.012 41 L HA -0.206 4.138 4.340 0.006 0.000 0.210 41 L C 1.978 178.936 176.870 0.147 0.000 1.073 41 L CA 2.355 57.240 54.840 0.075 0.000 0.748 41 L CB -0.726 41.249 42.059 -0.139 0.000 0.891 41 L HN 0.161 nan 8.230 nan 0.000 0.431 42 D N -0.719 119.825 120.400 0.241 0.000 2.182 42 D HA -0.188 4.456 4.640 0.006 0.000 0.201 42 D C 2.303 178.750 176.300 0.245 0.000 0.986 42 D CA 1.114 55.291 54.000 0.296 0.000 0.847 42 D CB 0.027 40.998 40.800 0.285 0.000 0.942 42 D HN 0.338 nan 8.370 nan 0.000 0.467 43 R N -0.661 119.938 120.500 0.165 0.000 2.115 43 R HA -0.037 4.307 4.340 0.006 0.000 0.230 43 R C 2.551 178.977 176.300 0.209 0.000 1.111 43 R CA 0.894 57.072 56.100 0.131 0.000 0.976 43 R CB -0.408 29.927 30.300 0.058 0.000 0.870 43 R HN 0.288 nan 8.270 nan 0.000 0.445 44 c N -0.201 118.533 118.600 0.225 0.000 2.413 44 c HA -0.166 4.407 4.570 0.006 0.000 0.276 44 c C 2.887 177.172 174.090 0.324 0.000 1.236 44 c CA 0.411 56.898 56.329 0.264 0.000 1.735 44 c CB -0.793 41.968 42.510 0.419 0.000 2.031 44 c HN 0.619 nan 8.230 nan 0.000 0.474 45 c N -0.840 118.002 118.600 0.403 0.000 2.440 45 c HA -0.123 4.450 4.570 0.006 0.000 0.278 45 c C 2.524 176.774 174.090 0.267 0.000 1.295 45 c CA 0.998 57.557 56.329 0.382 0.000 1.738 45 c CB -1.662 41.062 42.510 0.356 0.000 1.987 45 c HN 0.720 nan 8.230 nan 0.000 0.492 46 Y N 2.120 122.464 120.300 0.073 0.000 2.128 46 Y HA -0.239 4.314 4.550 0.006 0.000 0.284 46 Y C 2.564 178.446 175.900 -0.031 0.000 1.154 46 Y CA 2.315 60.315 58.100 -0.166 0.000 1.149 46 Y CB -0.741 37.490 38.460 -0.381 0.000 0.976 46 Y HN 0.255 nan 8.280 nan 0.000 0.505 47 T N -0.234 114.373 114.554 0.087 0.000 2.777 47 T HA -0.219 4.135 4.350 0.006 0.000 0.266 47 T C 1.821 176.492 174.700 -0.047 0.000 1.040 47 T CA 1.579 63.691 62.100 0.020 0.000 1.141 47 T CB -0.596 68.318 68.868 0.077 0.000 0.868 47 T HN 0.583 nan 8.240 nan 0.000 0.444 48 H N 1.008 119.998 119.070 -0.133 0.000 2.352 48 H HA -0.126 4.434 4.556 0.006 0.000 0.299 48 H C 1.845 176.997 175.328 -0.294 0.000 1.097 48 H CA 1.927 57.818 56.048 -0.262 0.000 1.311 48 H CB -0.154 29.421 29.762 -0.311 0.000 1.377 48 H HN 0.331 nan 8.280 nan 0.000 0.504 49 D N -0.669 119.592 120.400 -0.233 0.000 2.123 49 D HA -0.147 4.496 4.640 0.006 0.000 0.196 49 D C 2.245 178.377 176.300 -0.281 0.000 0.992 49 D CA 1.111 54.939 54.000 -0.286 0.000 0.833 49 D CB -0.101 40.550 40.800 -0.247 0.000 0.954 49 D HN 0.441 nan 8.370 nan 0.000 0.455 50 H N -0.782 118.132 119.070 -0.260 0.000 2.389 50 H HA -0.053 4.507 4.556 0.006 0.000 0.299 50 H C 2.290 177.556 175.328 -0.103 0.000 1.081 50 H CA 0.700 56.621 56.048 -0.212 0.000 1.345 50 H CB -0.629 28.949 29.762 -0.307 0.000 1.393 50 H HN 0.271 nan 8.280 nan 0.000 0.520 51 c N 0.638 119.229 118.600 -0.014 0.000 2.432 51 c HA -0.192 4.381 4.570 0.006 0.000 0.277 51 c C 2.629 176.812 174.090 0.155 0.000 1.249 51 c CA 0.539 56.874 56.329 0.010 0.000 1.725 51 c CB -1.301 41.086 42.510 -0.205 0.000 2.028 51 c HN 0.453 nan 8.230 nan 0.000 0.477 52 Y N 2.177 122.332 120.300 -0.242 0.000 2.165 52 Y HA -0.129 4.424 4.550 0.005 0.000 0.286 52 Y C 2.588 178.451 175.900 -0.061 0.000 1.155 52 Y CA 1.947 59.939 58.100 -0.181 0.000 1.164 52 Y CB -0.950 37.338 38.460 -0.286 0.000 0.978 52 Y HN 0.553 nan 8.280 nan 0.000 0.513 53 N N 0.674 119.431 118.700 0.095 0.000 2.459 53 N HA -0.143 4.600 4.740 0.006 0.000 0.181 53 N C 1.231 176.764 175.510 0.038 0.000 1.046 53 N CA 1.153 54.228 53.050 0.042 0.000 0.904 53 N CB -0.188 38.306 38.487 0.012 0.000 0.964 53 N HN 0.341 nan 8.380 nan 0.000 0.444 54 K N -0.143 120.306 120.400 0.083 0.000 2.262 54 K HA 0.196 4.519 4.320 0.006 0.000 0.200 54 K C 1.887 178.428 176.600 -0.098 0.000 1.049 54 K CA 0.638 56.946 56.287 0.034 0.000 0.979 54 K CB 0.057 32.645 32.500 0.147 0.000 0.773 54 K HN 0.212 nan 8.250 nan 0.000 0.474 55 A N 1.582 124.424 122.820 0.036 0.000 2.019 55 A HA -0.102 4.221 4.320 0.006 0.000 0.219 55 A C 2.288 179.778 177.584 -0.156 0.000 1.164 55 A CA 1.686 53.671 52.037 -0.086 0.000 0.644 55 A CB -0.446 18.605 19.000 0.085 0.000 0.805 55 A HN 0.301 nan 8.150 nan 0.000 0.449 56 A N 0.282 123.041 122.820 -0.102 0.000 2.015 56 A HA -0.136 4.187 4.320 0.006 0.000 0.219 56 A C 1.604 179.124 177.584 -0.107 0.000 1.163 56 A CA 1.329 53.313 52.037 -0.089 0.000 0.646 56 A CB -0.495 18.473 19.000 -0.053 0.000 0.806 56 A HN 0.527 nan 8.150 nan 0.000 0.448 57 N N 0.001 118.619 118.700 -0.136 0.000 2.575 57 N HA 0.082 4.826 4.740 0.006 0.000 0.192 57 N C -0.180 175.230 175.510 -0.167 0.000 1.200 57 N CA 0.525 53.494 53.050 -0.135 0.000 0.897 57 N CB -0.032 38.374 38.487 -0.134 0.000 0.990 57 N HN 0.505 nan 8.380 nan 0.000 0.449 58 I N 1.350 121.806 120.570 -0.189 0.000 2.412 58 I HA 0.282 4.455 4.170 0.006 0.000 0.296 58 I C -2.230 173.821 176.117 -0.110 0.000 0.987 58 I CA -2.323 58.871 61.300 -0.176 0.000 1.180 58 I CB 1.757 39.617 38.000 -0.233 0.000 1.340 58 I HN -0.347 nan 8.210 nan 0.000 0.455 59 P HA 0.024 nan 4.420 nan 0.000 0.265 59 P C 0.595 177.865 177.300 -0.050 0.000 1.187 59 P CA 0.362 63.427 63.100 -0.058 0.000 0.766 59 P CB 0.444 32.116 31.700 -0.048 0.000 0.820 60 G N 2.076 110.851 108.800 -0.041 0.000 2.390 60 G HA2 -0.265 3.699 3.960 0.006 0.000 0.299 60 G HA3 -0.265 3.699 3.960 0.006 0.000 0.299 60 G C 0.033 174.911 174.900 -0.037 0.000 1.002 60 G CA -0.039 45.041 45.100 -0.033 0.000 0.979 60 G HN 0.748 nan 8.290 nan 0.000 0.513 61 c N 1.119 119.688 118.600 -0.051 0.000 2.316 61 c HA 0.657 5.230 4.570 0.006 0.000 0.324 61 c C -0.021 174.026 174.090 -0.071 0.000 1.226 61 c CA -1.380 54.915 56.329 -0.057 0.000 1.450 61 c CB 0.694 43.159 42.510 -0.075 0.000 2.123 61 c HN 0.571 nan 8.230 nan 0.000 0.454 62 N N 6.293 124.950 118.700 -0.072 0.000 2.479 62 N HA 0.351 5.094 4.740 0.006 0.000 0.261 62 N C -1.425 173.997 175.510 -0.148 0.000 0.979 62 N CA -1.657 51.339 53.050 -0.090 0.000 0.930 62 N CB 2.395 40.847 38.487 -0.058 0.000 1.172 62 N HN 0.412 nan 8.380 nan 0.000 0.499 63 P HA -0.137 nan 4.420 nan 0.000 0.217 63 P C 1.205 178.249 177.300 -0.426 0.000 1.148 63 P CA 1.096 63.858 63.100 -0.563 0.000 0.828 63 P CB 0.587 31.643 31.700 -1.074 0.000 0.783 64 L N -0.856 120.253 121.223 -0.190 0.000 2.375 64 L HA 0.096 4.440 4.340 0.006 0.000 0.215 64 L C 2.520 179.369 176.870 -0.035 0.000 1.108 64 L CA 0.742 55.560 54.840 -0.036 0.000 0.830 64 L CB -0.474 41.612 42.059 0.045 0.000 0.959 64 L HN -0.017 nan 8.230 nan 0.000 0.457 65 I N -5.125 115.410 120.570 -0.058 0.000 4.288 65 I HA 0.183 4.357 4.170 0.006 0.000 0.331 65 I C 0.855 176.933 176.117 -0.065 0.000 1.322 65 I CA -0.274 60.996 61.300 -0.050 0.000 1.149 65 I CB 0.246 38.227 38.000 -0.032 0.000 1.112 65 I HN -0.150 nan 8.210 nan 0.000 0.403 66 K N 3.677 124.034 120.400 -0.071 0.000 2.412 66 K HA 0.196 4.519 4.320 0.006 0.000 0.284 66 K C -0.566 175.976 176.600 -0.097 0.000 1.046 66 K CA 0.359 56.615 56.287 -0.051 0.000 0.999 66 K CB 0.588 33.078 32.500 -0.018 0.000 0.941 66 K HN 0.105 nan 8.250 nan 0.000 0.474 67 T N 6.105 120.602 114.554 -0.095 0.000 2.771 67 T HA 0.300 4.654 4.350 0.006 0.000 0.291 67 T C -0.360 174.297 174.700 -0.072 0.000 0.954 67 T CA -0.261 61.735 62.100 -0.174 0.000 1.045 67 T CB 0.057 68.867 68.868 -0.097 0.000 0.917 67 T HN 0.398 nan 8.240 nan 0.000 0.484 68 Y N 0.044 120.383 120.300 0.065 0.000 2.675 68 Y HA 0.816 5.370 4.550 0.007 0.000 0.328 68 Y C 0.001 175.982 175.900 0.134 0.000 1.092 68 Y CA -1.972 56.174 58.100 0.077 0.000 1.190 68 Y CB 0.505 38.998 38.460 0.056 0.000 1.350 68 Y HN 0.355 nan 8.280 nan 0.000 0.525 69 S N 1.172 117.130 115.700 0.430 0.000 2.442 69 S HA 0.579 5.053 4.470 0.006 0.000 0.297 69 S C -1.554 173.286 174.600 0.399 0.000 1.131 69 S CA -0.604 57.782 58.200 0.311 0.000 1.092 69 S CB -0.125 63.169 63.200 0.157 0.000 0.998 69 S HN 0.698 nan 8.310 nan 0.000 0.478 70 Y N -0.100 120.313 120.300 0.188 0.000 2.624 70 Y HA 0.772 5.325 4.550 0.005 0.000 0.334 70 Y C -0.815 175.142 175.900 0.096 0.000 1.155 70 Y CA -0.955 57.227 58.100 0.136 0.000 1.046 70 Y CB 1.098 39.678 38.460 0.200 0.000 1.316 70 Y HN 0.454 nan 8.280 nan 0.000 0.457 71 T N 1.489 115.991 114.554 -0.088 0.000 2.900 71 T HA 0.563 4.917 4.350 0.006 0.000 0.295 71 T C -1.755 172.918 174.700 -0.045 0.000 1.044 71 T CA -0.521 61.460 62.100 -0.198 0.000 0.995 71 T CB 1.056 69.880 68.868 -0.073 0.000 1.072 71 T HN 1.164 nan 8.240 nan 0.000 0.473 72 c N 3.866 122.422 118.600 -0.074 0.000 2.322 72 c HA 0.766 5.340 4.570 0.006 0.000 0.324 72 c C 0.125 174.227 174.090 0.021 0.000 1.249 72 c CA -0.204 56.154 56.329 0.049 0.000 1.453 72 c CB -0.185 42.389 42.510 0.107 0.000 2.145 72 c HN 0.940 nan 8.230 nan 0.000 0.466 73 T N 5.555 120.129 114.554 0.033 0.000 3.332 73 T HA 0.190 4.543 4.350 0.006 0.000 0.385 73 T C -0.084 174.634 174.700 0.031 0.000 1.695 73 T CA -0.170 61.943 62.100 0.022 0.000 1.397 73 T CB -0.156 68.721 68.868 0.016 0.000 1.100 73 T HN 0.801 nan 8.240 nan 0.000 0.669 74 K N 4.102 124.523 120.400 0.035 0.000 2.464 74 K HA -0.093 4.231 4.320 0.006 0.000 0.265 74 K C -1.346 175.272 176.600 0.030 0.000 1.055 74 K CA -0.168 56.142 56.287 0.038 0.000 1.161 74 K CB 0.505 33.026 32.500 0.035 0.000 0.804 74 K HN 0.247 nan 8.250 nan 0.000 0.486 75 P HA 0.053 nan 4.420 nan 0.000 0.263 75 P C -1.083 176.243 177.300 0.043 0.000 1.448 75 P CA -0.119 63.005 63.100 0.040 0.000 0.983 75 P CB 0.321 32.042 31.700 0.035 0.000 1.481 76 N N 1.293 120.019 118.700 0.042 0.000 2.444 76 N HA 0.262 5.006 4.740 0.006 0.000 0.271 76 N C -0.004 175.546 175.510 0.067 0.000 1.069 76 N CA -0.238 52.838 53.050 0.043 0.000 0.965 76 N CB 1.594 40.100 38.487 0.031 0.000 1.092 76 N HN 0.146 nan 8.380 nan 0.000 0.476 77 I N 1.353 121.967 120.570 0.074 0.000 2.377 77 I HA 0.221 4.394 4.170 0.006 0.000 0.293 77 I C 0.089 176.262 176.117 0.094 0.000 0.987 77 I CA -0.309 61.066 61.300 0.124 0.000 1.185 77 I CB 1.595 39.659 38.000 0.107 0.000 1.341 77 I HN 0.217 nan 8.210 nan 0.000 0.455 78 T N 4.658 119.290 114.554 0.131 0.000 2.841 78 T HA 0.287 4.641 4.350 0.006 0.000 0.285 78 T C -0.678 174.089 174.700 0.111 0.000 0.991 78 T CA -0.331 61.818 62.100 0.082 0.000 0.966 78 T CB 0.951 69.852 68.868 0.055 0.000 0.962 78 T HN 0.490 nan 8.240 nan 0.000 0.438 79 c N 3.928 122.555 118.600 0.045 0.000 2.325 79 c HA 0.290 4.863 4.570 0.006 0.000 0.347 79 c C 1.829 175.938 174.090 0.032 0.000 1.263 79 c CA -0.810 55.532 56.329 0.022 0.000 1.806 79 c CB -0.514 41.942 42.510 -0.089 0.000 2.405 79 c HN 0.850 nan 8.230 nan 0.000 0.537 80 N N 1.199 119.938 118.700 0.066 0.000 2.395 80 N HA -0.021 4.723 4.740 0.006 0.000 0.175 80 N C 0.124 175.659 175.510 0.040 0.000 1.029 80 N CA 0.586 53.667 53.050 0.051 0.000 0.897 80 N CB 0.072 38.596 38.487 0.062 0.000 0.991 80 N HN 0.724 nan 8.380 nan 0.000 0.441 81 D N 0.376 120.803 120.400 0.045 0.000 2.414 81 D HA 0.069 4.713 4.640 0.006 0.000 0.242 81 D C 0.585 176.899 176.300 0.022 0.000 1.129 81 D CA 0.697 54.721 54.000 0.040 0.000 0.885 81 D CB 1.732 42.565 40.800 0.055 0.000 1.198 81 D HN 0.071 nan 8.370 nan 0.000 0.437 82 T N 0.279 114.847 114.554 0.023 0.000 3.313 82 T HA -0.015 4.339 4.350 0.006 0.000 0.266 82 T C 1.958 176.668 174.700 0.018 0.000 0.987 82 T CA -0.061 62.049 62.100 0.017 0.000 1.086 82 T CB 0.120 68.996 68.868 0.013 0.000 1.159 82 T HN 0.187 nan 8.240 nan 0.000 0.450 83 S N 1.643 117.354 115.700 0.018 0.000 2.345 83 S HA -0.044 4.430 4.470 0.006 0.000 0.220 83 S C 0.979 175.589 174.600 0.018 0.000 1.031 83 S CA 0.800 59.009 58.200 0.015 0.000 0.996 83 S CB -0.321 62.887 63.200 0.014 0.000 0.882 83 S HN 0.414 nan 8.310 nan 0.000 0.445 84 D N 1.831 122.247 120.400 0.026 0.000 2.441 84 D HA 0.200 4.844 4.640 0.006 0.000 0.243 84 D C 0.667 176.988 176.300 0.035 0.000 1.257 84 D CA 0.053 54.071 54.000 0.030 0.000 1.027 84 D CB 0.382 41.209 40.800 0.044 0.000 1.084 84 D HN 0.054 nan 8.370 nan 0.000 0.514 85 S N 1.927 117.641 115.700 0.024 0.000 2.374 85 S HA -0.217 4.256 4.470 0.006 0.000 0.227 85 S C 2.118 176.750 174.600 0.054 0.000 1.037 85 S CA 1.073 59.291 58.200 0.030 0.000 1.024 85 S CB -0.298 62.902 63.200 -0.000 0.000 0.861 85 S HN 0.814 nan 8.310 nan 0.000 0.456 86 c N 2.015 120.634 118.600 0.031 0.000 2.432 86 c HA -0.026 4.548 4.570 0.006 0.000 0.277 86 c C 2.935 177.087 174.090 0.103 0.000 1.249 86 c CA 0.942 57.298 56.329 0.045 0.000 1.725 86 c CB -1.549 40.967 42.510 0.010 0.000 2.028 86 c HN 0.572 nan 8.230 nan 0.000 0.477 87 A N 0.972 123.849 122.820 0.096 0.000 1.883 87 A HA -0.232 4.091 4.320 0.006 0.000 0.217 87 A C 2.331 179.953 177.584 0.063 0.000 1.186 87 A CA 2.162 54.282 52.037 0.138 0.000 0.624 87 A CB -0.906 18.178 19.000 0.141 0.000 0.822 87 A HN 0.797 nan 8.150 nan 0.000 0.444 88 R N -1.631 118.897 120.500 0.047 0.000 2.083 88 R HA -0.166 4.178 4.340 0.006 0.000 0.237 88 R C 1.965 178.253 176.300 -0.019 0.000 1.137 88 R CA 2.039 58.138 56.100 -0.002 0.000 0.951 88 R CB -0.618 29.698 30.300 0.025 0.000 0.851 88 R HN 0.449 nan 8.270 nan 0.000 0.434 89 F N 0.993 120.892 119.950 -0.086 0.000 2.102 89 F HA -0.152 4.379 4.527 0.006 0.000 0.298 89 F C 2.064 177.791 175.800 -0.121 0.000 1.105 89 F CA 1.823 59.768 58.000 -0.092 0.000 1.239 89 F CB -0.260 38.696 39.000 -0.073 0.000 0.991 89 F HN 0.114 nan 8.300 nan 0.000 0.474 90 I N -0.855 119.722 120.570 0.012 0.000 2.315 90 I HA -0.285 3.889 4.170 0.006 0.000 0.248 90 I C 2.554 178.485 176.117 -0.309 0.000 1.117 90 I CA 1.546 62.791 61.300 -0.090 0.000 1.404 90 I CB -0.496 37.543 38.000 0.064 0.000 1.071 90 I HN 0.434 nan 8.210 nan 0.000 0.419 91 c N 1.124 119.373 118.600 -0.585 0.000 2.425 91 c HA -0.206 4.368 4.570 0.006 0.000 0.277 91 c C 2.415 176.184 174.090 -0.536 0.000 1.280 91 c CA 1.857 57.544 56.329 -1.070 0.000 1.744 91 c CB -1.173 40.728 42.510 -1.015 0.000 1.989 91 c HN 0.668 nan 8.230 nan 0.000 0.491 92 D N -0.561 119.600 120.400 -0.397 0.000 2.097 92 D HA -0.116 4.527 4.640 0.006 0.000 0.197 92 D C 2.200 178.303 176.300 -0.329 0.000 0.984 92 D CA 1.801 55.606 54.000 -0.324 0.000 0.826 92 D CB -0.305 40.302 40.800 -0.321 0.000 0.973 92 D HN 0.575 nan 8.370 nan 0.000 0.460 93 c N 0.626 118.984 118.600 -0.403 0.000 2.388 93 c HA -0.162 4.412 4.570 0.006 0.000 0.277 93 c C 2.264 176.250 174.090 -0.174 0.000 1.210 93 c CA 1.097 57.238 56.329 -0.314 0.000 1.743 93 c CB -1.004 41.340 42.510 -0.277 0.000 2.047 93 c HN 0.459 nan 8.230 nan 0.000 0.458 94 D N -0.241 120.054 120.400 -0.176 0.000 2.117 94 D HA -0.127 4.517 4.640 0.006 0.000 0.197 94 D C 2.273 178.510 176.300 -0.105 0.000 0.987 94 D CA 1.031 54.906 54.000 -0.209 0.000 0.829 94 D CB -0.557 40.226 40.800 -0.029 0.000 0.961 94 D HN 0.521 nan 8.370 nan 0.000 0.460 95 R N 0.273 120.676 120.500 -0.163 0.000 2.066 95 R HA -0.097 4.247 4.340 0.006 0.000 0.232 95 R C 1.978 178.195 176.300 -0.139 0.000 1.131 95 R CA 1.583 57.604 56.100 -0.131 0.000 0.955 95 R CB -0.265 29.949 30.300 -0.143 0.000 0.851 95 R HN 0.041 nan 8.270 nan 0.000 0.432 96 T N 0.759 115.215 114.554 -0.163 0.000 2.684 96 T HA -0.145 4.208 4.350 0.006 0.000 0.267 96 T C 1.792 176.362 174.700 -0.218 0.000 1.036 96 T CA 1.495 63.500 62.100 -0.158 0.000 1.148 96 T CB -0.329 68.447 68.868 -0.153 0.000 0.863 96 T HN 0.486 nan 8.240 nan 0.000 0.436 97 A N 1.568 124.209 122.820 -0.298 0.000 1.858 97 A HA 0.146 4.469 4.320 0.006 0.000 0.216 97 A C 2.698 179.760 177.584 -0.870 0.000 1.190 97 A CA 1.969 53.629 52.037 -0.628 0.000 0.617 97 A CB -1.335 17.205 19.000 -0.766 0.000 0.827 97 A HN 0.502 nan 8.150 nan 0.000 0.443 98 A N -0.008 122.536 122.820 -0.460 0.000 1.903 98 A HA -0.198 4.126 4.320 0.006 0.000 0.219 98 A C 2.139 179.600 177.584 -0.206 0.000 1.191 98 A CA 1.886 53.727 52.037 -0.326 0.000 0.638 98 A CB -0.750 18.186 19.000 -0.106 0.000 0.823 98 A HN 0.541 nan 8.150 nan 0.000 0.451 99 I N -1.314 119.164 120.570 -0.152 0.000 2.315 99 I HA -0.248 3.925 4.170 0.006 0.000 0.248 99 I C 2.658 178.746 176.117 -0.048 0.000 1.117 99 I CA 1.034 62.292 61.300 -0.070 0.000 1.404 99 I CB -0.486 37.481 38.000 -0.056 0.000 1.071 99 I HN 0.547 nan 8.210 nan 0.000 0.419 100 c N 0.950 119.488 118.600 -0.103 0.000 2.429 100 c HA -0.201 4.373 4.570 0.006 0.000 0.277 100 c C 2.844 177.015 174.090 0.135 0.000 1.262 100 c CA 0.707 57.028 56.329 -0.013 0.000 1.733 100 c CB -1.000 41.478 42.510 -0.052 0.000 2.010 100 c HN 0.418 nan 8.230 nan 0.000 0.483 101 F N 1.782 121.667 119.950 -0.109 0.000 2.134 101 F HA -0.003 4.527 4.527 0.005 0.000 0.299 101 F C 2.628 178.416 175.800 -0.018 0.000 1.097 101 F CA 1.152 59.054 58.000 -0.164 0.000 1.264 101 F CB -1.728 36.982 39.000 -0.483 0.000 1.001 101 F HN 0.302 nan 8.300 nan 0.000 0.479 102 A N -0.484 122.445 122.820 0.182 0.000 1.877 102 A HA -0.161 4.163 4.320 0.006 0.000 0.216 102 A C 2.435 180.082 177.584 0.106 0.000 1.186 102 A CA 2.136 54.251 52.037 0.131 0.000 0.620 102 A CB -1.035 18.013 19.000 0.079 0.000 0.822 102 A HN 0.326 nan 8.150 nan 0.000 0.443 103 S N -0.540 115.212 115.700 0.087 0.000 2.461 103 S HA 0.360 4.834 4.470 0.006 0.000 0.228 103 S C 1.050 175.698 174.600 0.081 0.000 1.005 103 S CA 0.354 58.596 58.200 0.070 0.000 0.942 103 S CB -0.301 62.928 63.200 0.049 0.000 0.776 103 S HN 0.756 nan 8.310 nan 0.000 0.514 104 A N 3.273 126.157 122.820 0.106 0.000 2.354 104 A HA 0.532 4.856 4.320 0.006 0.000 0.269 104 A C -2.277 175.373 177.584 0.109 0.000 1.109 104 A CA -1.532 50.567 52.037 0.102 0.000 0.800 104 A CB -0.052 19.016 19.000 0.114 0.000 1.045 104 A HN 0.136 nan 8.150 nan 0.000 0.489 105 P HA 0.075 nan 4.420 nan 0.000 0.274 105 P C -1.322 176.056 177.300 0.130 0.000 1.231 105 P CA 0.195 63.360 63.100 0.109 0.000 0.790 105 P CB 0.415 32.167 31.700 0.086 0.000 0.951 106 Y N 2.610 122.919 120.300 0.015 0.000 2.593 106 Y HA 0.215 4.769 4.550 0.007 0.000 0.331 106 Y C 0.158 176.119 175.900 0.102 0.000 0.986 106 Y CA -0.651 57.443 58.100 -0.010 0.000 1.262 106 Y CB 0.014 38.421 38.460 -0.089 0.000 1.098 106 Y HN 0.220 nan 8.280 nan 0.000 0.506 107 N N 7.997 126.748 118.700 0.083 0.000 2.415 107 N HA 0.063 4.807 4.740 0.006 0.000 0.250 107 N C 1.577 177.101 175.510 0.023 0.000 1.127 107 N CA 0.151 53.250 53.050 0.082 0.000 0.945 107 N CB 0.789 39.313 38.487 0.060 0.000 1.196 107 N HN 0.864 nan 8.380 nan 0.000 0.499 108 I N -0.112 120.517 120.570 0.098 0.000 2.530 108 I HA -0.276 3.897 4.170 0.006 0.000 0.257 108 I C 0.704 176.806 176.117 -0.024 0.000 1.179 108 I CA 1.256 62.612 61.300 0.093 0.000 1.440 108 I CB -0.327 37.755 38.000 0.137 0.000 1.087 108 I HN 0.146 nan 8.210 nan 0.000 0.440 109 N N 1.508 120.183 118.700 -0.042 0.000 2.453 109 N HA -0.117 4.627 4.740 0.006 0.000 0.183 109 N C 1.015 176.433 175.510 -0.153 0.000 1.041 109 N CA 0.870 53.877 53.050 -0.072 0.000 0.900 109 N CB -0.439 38.020 38.487 -0.045 0.000 0.961 109 N HN 0.429 nan 8.380 nan 0.000 0.443 110 N N 0.262 118.799 118.700 -0.270 0.000 2.251 110 N HA 0.185 4.928 4.740 0.006 0.000 0.217 110 N C -0.503 174.574 175.510 -0.722 0.000 1.124 110 N CA -0.014 52.744 53.050 -0.487 0.000 0.843 110 N CB 0.630 38.763 38.487 -0.591 0.000 1.024 110 N HN 0.305 nan 8.380 nan 0.000 0.501 111 I N 0.979 121.284 120.570 -0.443 0.000 2.428 111 I HA 0.150 4.324 4.170 0.006 0.000 0.289 111 I C 0.618 176.620 176.117 -0.190 0.000 1.019 111 I CA -0.359 60.760 61.300 -0.301 0.000 1.351 111 I CB 0.515 38.469 38.000 -0.077 0.000 1.412 111 I HN -0.021 nan 8.210 nan 0.000 0.513 112 M N 7.039 126.553 119.600 -0.144 0.000 2.981 112 M HA -0.174 4.310 4.480 0.006 0.000 0.176 112 M C 0.181 176.419 176.300 -0.105 0.000 1.201 112 M CA 0.589 55.833 55.300 -0.094 0.000 0.743 112 M CB -1.285 31.279 32.600 -0.061 0.000 1.223 112 M HN 0.707 nan 8.290 nan 0.000 0.747 113 I N -3.223 117.274 120.570 -0.121 0.000 4.442 113 I HA 0.158 4.332 4.170 0.006 0.000 0.331 113 I C 1.595 177.662 176.117 -0.083 0.000 1.364 113 I CA 0.328 61.565 61.300 -0.106 0.000 1.207 113 I CB 0.547 38.465 38.000 -0.136 0.000 1.298 113 I HN 0.412 nan 8.210 nan 0.000 0.463 114 S N 2.049 117.702 115.700 -0.078 0.000 2.465 114 S HA 0.024 4.498 4.470 0.006 0.000 0.241 114 S C 1.786 176.355 174.600 -0.052 0.000 1.000 114 S CA 1.041 59.199 58.200 -0.070 0.000 0.964 114 S CB -0.242 62.923 63.200 -0.058 0.000 0.763 114 S HN 0.603 nan 8.310 nan 0.000 0.512 115 A N 1.266 124.060 122.820 -0.043 0.000 2.252 115 A HA 0.466 4.789 4.320 0.006 0.000 0.213 115 A C 1.322 178.888 177.584 -0.031 0.000 1.188 115 A CA 0.267 52.285 52.037 -0.032 0.000 0.863 115 A CB -0.212 18.773 19.000 -0.026 0.000 0.893 115 A HN 0.635 nan 8.150 nan 0.000 0.495 116 S N -1.294 114.383 115.700 -0.039 0.000 2.655 116 S HA 0.217 4.690 4.470 0.006 0.000 0.265 116 S C 1.235 175.817 174.600 -0.030 0.000 1.240 116 S CA 0.568 58.747 58.200 -0.035 0.000 0.986 116 S CB 0.568 63.742 63.200 -0.043 0.000 0.985 116 S HN 0.334 nan 8.310 nan 0.000 0.562 117 T N 0.685 115.224 114.554 -0.025 0.000 2.849 117 T HA -0.124 4.230 4.350 0.006 0.000 0.270 117 T C 1.799 176.488 174.700 -0.019 0.000 1.066 117 T CA 2.054 64.143 62.100 -0.019 0.000 1.130 117 T CB -1.155 67.703 68.868 -0.016 0.000 0.864 117 T HN 0.618 nan 8.240 nan 0.000 0.481 118 S N 0.044 115.728 115.700 -0.027 0.000 2.370 118 S HA -0.115 4.359 4.470 0.006 0.000 0.226 118 S C 2.033 176.622 174.600 -0.019 0.000 1.033 118 S CA 1.514 59.698 58.200 -0.027 0.000 1.011 118 S CB -0.466 62.707 63.200 -0.044 0.000 0.852 118 S HN 0.732 nan 8.310 nan 0.000 0.457 119 c N 1.020 119.602 118.600 -0.030 0.000 2.906 119 c HA 0.400 4.974 4.570 0.006 0.000 0.274 119 c C 0.596 174.674 174.090 -0.021 0.000 1.257 119 c CA -0.861 55.449 56.329 -0.032 0.000 1.695 119 c CB -1.629 40.838 42.510 -0.072 0.000 1.958 119 c HN 0.597 nan 8.230 nan 0.000 0.619 120 Q N 0.000 119.792 119.800 -0.014 0.000 2.315 120 Q HA 0.000 4.344 4.340 0.006 0.000 0.214 120 Q CA 0.000 55.800 55.803 -0.006 0.000 1.022 120 Q CB 0.000 28.742 28.738 0.006 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481