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_B 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 0.000 175.522 175.510 0.020 0.000 1.280 1 N CA 0.000 52.974 53.050 -0.126 0.000 0.885 1 N CB 0.000 38.415 38.487 -0.120 0.000 1.341 2 L N 0.143 121.411 121.223 0.074 0.000 2.079 2 L HA 0.079 4.421 4.340 0.003 0.000 0.210 2 L C 2.034 178.924 176.870 0.033 0.000 1.081 2 L CA 1.872 56.801 54.840 0.148 0.000 0.752 2 L CB -0.621 41.502 42.059 0.106 0.000 0.896 2 L HN 0.793 nan 8.230 nan 0.000 0.433 3 K N -0.623 119.749 120.400 -0.046 0.000 2.148 3 K HA -0.175 4.147 4.320 0.003 0.000 0.204 3 K C 1.913 178.490 176.600 -0.038 0.000 1.050 3 K CA 1.467 57.699 56.287 -0.091 0.000 0.942 3 K CB 0.032 32.489 32.500 -0.071 0.000 0.724 3 K HN 0.557 nan 8.250 nan 0.000 0.446 4 Q N -0.801 118.989 119.800 -0.018 0.000 2.123 4 Q HA -0.112 4.230 4.340 0.003 0.000 0.199 4 Q C 1.923 177.947 176.000 0.039 0.000 0.966 4 Q CA 1.044 56.849 55.803 0.004 0.000 0.845 4 Q CB -0.180 28.419 28.738 -0.231 0.000 0.907 4 Q HN 0.216 nan 8.270 nan 0.000 0.439 5 F N 2.163 122.089 119.950 -0.041 0.000 2.134 5 F HA -0.144 4.385 4.527 0.003 0.000 0.299 5 F C 1.734 177.503 175.800 -0.052 0.000 1.097 5 F CA 1.409 59.391 58.000 -0.029 0.000 1.264 5 F CB -0.055 38.976 39.000 0.052 0.000 1.001 5 F HN -0.150 nan 8.300 nan 0.000 0.479 6 K N 0.115 120.379 120.400 -0.227 0.000 2.057 6 K HA -0.207 4.115 4.320 0.003 0.000 0.207 6 K C 1.789 178.321 176.600 -0.113 0.000 1.049 6 K CA 2.001 58.090 56.287 -0.330 0.000 0.931 6 K CB -0.424 31.723 32.500 -0.588 0.000 0.714 6 K HN 0.354 nan 8.250 nan 0.000 0.440 7 N N 0.288 118.971 118.700 -0.028 0.000 2.270 7 N HA -0.039 4.703 4.740 0.003 0.000 0.181 7 N C 1.738 177.301 175.510 0.088 0.000 1.016 7 N CA 0.821 53.919 53.050 0.079 0.000 0.870 7 N CB 0.063 38.650 38.487 0.167 0.000 0.979 7 N HN 0.101 nan 8.380 nan 0.000 0.431 8 M N 0.235 119.846 119.600 0.018 0.000 2.159 8 M HA -0.109 4.373 4.480 0.003 0.000 0.263 8 M C 1.766 178.051 176.300 -0.026 0.000 1.063 8 M CA 1.265 56.566 55.300 0.001 0.000 1.110 8 M CB -0.210 32.352 32.600 -0.063 0.000 1.374 8 M HN 0.199 nan 8.290 nan 0.000 0.411 9 I N 0.486 120.986 120.570 -0.118 0.000 2.163 9 I HA -0.363 3.809 4.170 0.003 0.000 0.243 9 I C 2.554 178.706 176.117 0.059 0.000 1.085 9 I CA 1.756 63.011 61.300 -0.075 0.000 1.347 9 I CB -0.507 37.436 38.000 -0.095 0.000 1.044 9 I HN 0.461 nan 8.210 nan 0.000 0.408 10 Q N -0.252 119.597 119.800 0.082 0.000 2.378 10 Q HA -0.149 4.193 4.340 0.003 0.000 0.205 10 Q C 2.385 178.430 176.000 0.076 0.000 0.954 10 Q CA 1.162 57.021 55.803 0.093 0.000 0.901 10 Q CB -0.604 28.197 28.738 0.104 0.000 0.981 10 Q HN 0.568 nan 8.270 nan 0.000 0.483 11 c N 0.892 119.539 118.600 0.079 0.000 2.462 11 c HA 0.102 4.674 4.570 0.003 0.000 0.278 11 c C 2.831 176.959 174.090 0.063 0.000 1.253 11 c CA 1.291 57.669 56.329 0.083 0.000 1.713 11 c CB -0.953 41.629 42.510 0.121 0.000 2.049 11 c HN 0.683 nan 8.230 nan 0.000 0.477 12 A N -0.471 122.381 122.820 0.053 0.000 2.016 12 A HA 0.453 4.775 4.320 0.003 0.000 0.217 12 A C 1.251 178.865 177.584 0.050 0.000 1.162 12 A CA 1.418 53.479 52.037 0.041 0.000 0.662 12 A CB -0.699 18.312 19.000 0.017 0.000 0.812 12 A HN 0.767 nan 8.150 nan 0.000 0.450 13 G N -2.303 106.538 108.800 0.068 0.000 3.042 13 G HA2 0.469 4.431 3.960 0.003 0.000 0.278 13 G HA3 0.469 4.431 3.960 0.003 0.000 0.278 13 G C -0.313 174.626 174.900 0.065 0.000 1.371 13 G CA 0.359 45.508 45.100 0.081 0.000 1.009 13 G HN 0.131 nan 8.290 nan 0.000 0.523 18 T N -2.189 112.335 114.554 -0.050 0.000 2.849 18 T HA 0.257 4.609 4.350 0.003 0.000 0.276 18 T C 1.424 176.191 174.700 0.112 0.000 0.971 18 T CA -0.704 61.429 62.100 0.055 0.000 0.949 18 T CB 0.576 69.428 68.868 -0.027 0.000 1.093 18 T HN 0.820 nan 8.240 nan 0.000 0.545 19 W N 0.458 121.805 121.300 0.078 0.000 2.392 19 W HA -0.130 4.531 4.660 0.002 0.000 0.279 19 W C 1.511 178.095 176.519 0.108 0.000 1.225 19 W CA 1.692 59.121 57.345 0.141 0.000 1.233 19 W CB -2.177 27.289 29.460 0.010 0.000 1.122 19 W HN 0.830 nan 8.180 nan 0.000 0.561 20 T N 0.197 114.228 114.554 -0.871 0.000 2.881 20 T HA -0.213 4.139 4.350 0.003 0.000 0.270 20 T C 1.986 176.444 174.700 -0.404 0.000 1.068 20 T CA 2.050 63.647 62.100 -0.838 0.000 1.131 20 T CB -0.979 67.361 68.868 -0.879 0.000 0.871 20 T HN 0.267 nan 8.240 nan 0.000 0.479 21 S N -0.058 115.380 115.700 -0.436 0.000 2.555 21 S HA 0.033 4.505 4.470 0.003 0.000 0.230 21 S C 1.246 175.625 174.600 -0.368 0.000 0.978 21 S CA -0.081 57.847 58.200 -0.454 0.000 0.934 21 S CB -0.713 62.033 63.200 -0.757 0.000 0.766 21 S HN 0.662 nan 8.310 nan 0.000 0.533 22 Y N 0.386 120.694 120.300 0.014 0.000 2.442 22 Y HA 0.487 5.038 4.550 0.002 0.000 0.250 22 Y C 1.818 177.771 175.900 0.088 0.000 1.113 22 Y CA -1.307 56.793 58.100 0.001 0.000 1.273 22 Y CB -0.339 38.015 38.460 -0.176 0.000 1.138 22 Y HN 0.186 nan 8.280 nan 0.000 0.522 23 I N -0.198 120.483 120.570 0.185 0.000 2.236 23 I HA -0.270 3.902 4.170 0.003 0.000 0.249 23 I C 1.446 177.662 176.117 0.166 0.000 1.102 23 I CA 1.981 63.393 61.300 0.187 0.000 1.365 23 I CB -0.217 37.826 38.000 0.071 0.000 1.051 23 I HN 0.347 nan 8.210 nan 0.000 0.420 24 G N -1.208 107.673 108.800 0.135 0.000 4.855 24 G HA2 0.229 4.191 3.960 0.003 0.000 0.275 24 G HA3 0.229 4.191 3.960 0.003 0.000 0.275 24 G C -1.098 173.865 174.900 0.106 0.000 1.282 24 G CA -0.220 44.943 45.100 0.105 0.000 0.930 24 G HN 0.060 nan 8.290 nan 0.000 0.575 25 Y N 1.579 121.887 120.300 0.012 0.000 2.377 25 Y HA 0.544 5.095 4.550 0.003 0.000 0.339 25 Y C 1.013 176.898 175.900 -0.025 0.000 1.011 25 Y CA 0.528 58.599 58.100 -0.049 0.000 1.093 25 Y CB 1.596 40.005 38.460 -0.085 0.000 1.201 25 Y HN 0.789 nan 8.280 nan 0.000 0.455 26 G N 2.766 111.309 108.800 -0.429 0.000 2.578 26 G HA2 -0.336 3.626 3.960 0.003 0.000 0.284 26 G HA3 -0.336 3.626 3.960 0.003 0.000 0.284 26 G C 0.717 175.590 174.900 -0.045 0.000 1.283 26 G CA 0.150 45.133 45.100 -0.194 0.000 0.944 26 G HN 0.921 nan 8.290 nan 0.000 0.558 27 c N -1.563 117.050 118.600 0.023 0.000 2.634 27 c HA 0.408 4.980 4.570 0.003 0.000 0.268 27 c C 1.816 175.723 174.090 -0.306 0.000 1.322 27 c CA 1.237 57.498 56.329 -0.114 0.000 1.737 27 c CB -1.051 41.404 42.510 -0.092 0.000 1.976 27 c HN 0.499 nan 8.230 nan 0.000 0.547 28 Y N -1.239 119.138 120.300 0.128 0.000 2.471 28 Y HA 0.275 4.827 4.550 0.003 0.000 0.249 28 Y C 1.251 177.246 175.900 0.157 0.000 1.116 28 Y CA -0.528 57.663 58.100 0.151 0.000 1.240 28 Y CB -0.190 38.402 38.460 0.220 0.000 1.251 28 Y HN 0.127 nan 8.280 nan 0.000 0.527 29 c N 1.829 120.599 118.600 0.283 0.000 2.514 29 c HA 0.689 5.261 4.570 0.003 0.000 0.392 29 c C 1.156 175.384 174.090 0.230 0.000 1.294 29 c CA 0.258 56.741 56.329 0.256 0.000 1.957 29 c CB -0.463 42.194 42.510 0.245 0.000 2.541 29 c HN 0.818 nan 8.230 nan 0.000 0.569 30 G N 2.009 110.961 108.800 0.254 0.000 2.549 30 G HA2 -0.087 3.875 3.960 0.003 0.000 0.404 30 G HA3 -0.087 3.875 3.960 0.003 0.000 0.404 30 G C -0.769 174.272 174.900 0.235 0.000 1.292 30 G CA -0.622 44.632 45.100 0.258 0.000 0.935 30 G HN 0.886 nan 8.290 nan 0.000 0.512 31 Y N 1.699 122.085 120.300 0.144 0.000 2.757 31 Y HA 0.327 4.879 4.550 0.003 0.000 0.344 31 Y C 1.840 177.788 175.900 0.080 0.000 1.263 31 Y CA 2.595 60.764 58.100 0.115 0.000 1.493 31 Y CB 0.229 38.745 38.460 0.092 0.000 1.342 31 Y HN 2.345 nan 8.280 nan 0.000 0.627 32 G N 2.251 110.591 108.800 -0.768 0.000 2.572 32 G HA2 0.115 4.077 3.960 0.003 0.000 0.547 32 G HA3 0.115 4.077 3.960 0.003 0.000 0.547 32 G C 0.317 175.125 174.900 -0.153 0.000 1.354 32 G CA 0.505 45.352 45.100 -0.422 0.000 0.935 32 G HN 2.097 nan 8.290 nan 0.000 0.528 33 G N -3.366 105.339 108.800 -0.158 0.000 2.340 33 G HA2 0.619 4.581 3.960 0.003 0.000 0.527 33 G HA3 0.619 4.581 3.960 0.003 0.000 0.527 33 G C -0.453 174.209 174.900 -0.397 0.000 1.381 33 G CA 0.602 45.472 45.100 -0.383 0.000 1.001 33 G HN 2.711 nan 8.290 nan 0.000 0.626 34 S N -1.219 114.178 115.700 -0.505 0.000 2.643 34 S HA 1.075 5.547 4.470 0.003 0.000 0.270 34 S C 0.605 175.162 174.600 -0.072 0.000 1.166 34 S CA 0.499 58.617 58.200 -0.135 0.000 0.815 34 S CB 1.317 64.505 63.200 -0.020 0.000 1.139 34 S HN 3.148 nan 8.310 nan 0.000 0.472 35 G N 0.231 109.114 108.800 0.139 0.000 2.660 35 G HA2 0.065 4.027 3.960 0.003 0.000 0.215 35 G HA3 0.065 4.027 3.960 0.003 0.000 0.215 35 G C -0.481 174.569 174.900 0.249 0.000 1.345 35 G CA -0.354 44.827 45.100 0.135 0.000 0.877 35 G HN 1.443 nan 8.290 nan 0.000 0.549 36 T N 3.199 117.837 114.554 0.139 0.000 2.806 36 T HA 0.575 4.927 4.350 0.003 0.000 0.290 36 T C -2.292 172.476 174.700 0.113 0.000 0.966 36 T CA -0.500 61.638 62.100 0.063 0.000 1.060 36 T CB 1.629 70.496 68.868 -0.000 0.000 0.927 36 T HN 0.483 nan 8.240 nan 0.000 0.485 37 P HA 0.018 nan 4.420 nan 0.000 0.262 37 P C 1.300 178.633 177.300 0.056 0.000 1.199 37 P CA -0.211 62.948 63.100 0.098 0.000 0.763 37 P CB 0.384 32.014 31.700 -0.117 0.000 0.790 38 V N 0.692 120.656 119.914 0.084 0.000 2.594 38 V HA -0.109 4.013 4.120 0.003 0.000 0.253 38 V C 0.629 176.746 176.094 0.040 0.000 1.069 38 V CA 1.868 64.189 62.300 0.036 0.000 1.082 38 V CB -1.160 30.661 31.823 -0.004 0.000 0.680 38 V HN 0.567 nan 8.190 nan 0.000 0.469 39 D N -2.253 118.194 120.400 0.078 0.000 2.838 39 D HA 0.158 4.800 4.640 0.003 0.000 0.334 39 D C 0.967 177.317 176.300 0.082 0.000 1.315 39 D CA -0.063 53.983 54.000 0.076 0.000 0.917 39 D CB 1.009 41.868 40.800 0.100 0.000 1.435 39 D HN 0.040 nan 8.370 nan 0.000 0.517 40 E N -0.897 119.345 120.200 0.071 0.000 2.038 40 E HA -0.204 4.148 4.350 0.003 0.000 0.195 40 E C 1.933 178.582 176.600 0.083 0.000 1.000 40 E CA 1.189 57.628 56.400 0.066 0.000 0.803 40 E CB -0.077 29.658 29.700 0.058 0.000 0.750 40 E HN 0.333 nan 8.360 nan 0.000 0.448 41 L N 1.723 122.985 121.223 0.064 0.000 1.989 41 L HA -0.210 4.132 4.340 0.003 0.000 0.211 41 L C 1.982 178.888 176.870 0.061 0.000 1.071 41 L CA 2.362 57.196 54.840 -0.010 0.000 0.749 41 L CB -0.824 41.080 42.059 -0.257 0.000 0.890 41 L HN 0.172 nan 8.230 nan 0.000 0.431 42 D N -0.722 119.785 120.400 0.178 0.000 2.149 42 D HA -0.229 4.413 4.640 0.003 0.000 0.198 42 D C 2.383 178.814 176.300 0.217 0.000 0.990 42 D CA 1.048 55.204 54.000 0.260 0.000 0.839 42 D CB 0.031 40.996 40.800 0.275 0.000 0.948 42 D HN 0.236 nan 8.370 nan 0.000 0.460 43 R N -0.699 119.886 120.500 0.141 0.000 2.096 43 R HA -0.073 4.269 4.340 0.003 0.000 0.235 43 R C 2.521 178.933 176.300 0.188 0.000 1.127 43 R CA 1.276 57.443 56.100 0.112 0.000 0.968 43 R CB -0.461 29.874 30.300 0.060 0.000 0.861 43 R HN 0.252 nan 8.270 nan 0.000 0.440 44 c N -1.005 117.714 118.600 0.199 0.000 2.432 44 c HA -0.151 4.421 4.570 0.003 0.000 0.277 44 c C 2.759 177.046 174.090 0.329 0.000 1.249 44 c CA 0.566 57.051 56.329 0.259 0.000 1.725 44 c CB -0.888 41.867 42.510 0.409 0.000 2.028 44 c HN 0.655 nan 8.230 nan 0.000 0.477 45 c N -0.873 117.953 118.600 0.376 0.000 2.435 45 c HA -0.103 4.469 4.570 0.003 0.000 0.279 45 c C 2.509 176.771 174.090 0.286 0.000 1.321 45 c CA 0.839 57.392 56.329 0.373 0.000 1.752 45 c CB -1.647 41.062 42.510 0.331 0.000 1.959 45 c HN 0.716 nan 8.230 nan 0.000 0.500 46 Y N 2.246 122.597 120.300 0.086 0.000 2.097 46 Y HA -0.228 4.324 4.550 0.003 0.000 0.282 46 Y C 2.576 178.498 175.900 0.036 0.000 1.152 46 Y CA 2.316 60.341 58.100 -0.124 0.000 1.136 46 Y CB -0.849 37.387 38.460 -0.373 0.000 0.975 46 Y HN 0.243 nan 8.280 nan 0.000 0.498 47 T N -0.089 114.503 114.554 0.062 0.000 2.708 47 T HA -0.248 4.104 4.350 0.003 0.000 0.266 47 T C 1.849 176.511 174.700 -0.063 0.000 1.037 47 T CA 1.702 63.788 62.100 -0.025 0.000 1.146 47 T CB -0.665 68.224 68.868 0.036 0.000 0.865 47 T HN 0.583 nan 8.240 nan 0.000 0.435 48 H N 0.935 119.922 119.070 -0.138 0.000 2.352 48 H HA -0.129 4.428 4.556 0.003 0.000 0.299 48 H C 1.877 177.020 175.328 -0.310 0.000 1.097 48 H CA 1.876 57.754 56.048 -0.283 0.000 1.311 48 H CB -0.174 29.382 29.762 -0.343 0.000 1.377 48 H HN 0.308 nan 8.280 nan 0.000 0.504 49 D N -0.832 119.445 120.400 -0.205 0.000 2.123 49 D HA -0.122 4.520 4.640 0.003 0.000 0.196 49 D C 2.094 178.222 176.300 -0.287 0.000 0.992 49 D CA 1.349 55.192 54.000 -0.260 0.000 0.833 49 D CB -0.166 40.501 40.800 -0.222 0.000 0.954 49 D HN 0.524 nan 8.370 nan 0.000 0.455 50 H N -1.306 117.604 119.070 -0.266 0.000 2.389 50 H HA -0.023 4.535 4.556 0.003 0.000 0.299 50 H C 2.171 177.437 175.328 -0.103 0.000 1.081 50 H CA 1.050 56.972 56.048 -0.211 0.000 1.345 50 H CB -0.204 29.375 29.762 -0.305 0.000 1.393 50 H HN 0.196 nan 8.280 nan 0.000 0.520 51 c N 0.178 118.762 118.600 -0.028 0.000 2.413 51 c HA -0.208 4.364 4.570 0.003 0.000 0.276 51 c C 2.286 176.487 174.090 0.186 0.000 1.248 51 c CA 0.846 57.184 56.329 0.014 0.000 1.742 51 c CB -1.112 41.268 42.510 -0.216 0.000 2.017 51 c HN 0.563 nan 8.230 nan 0.000 0.481 52 Y N 1.335 121.499 120.300 -0.227 0.000 2.242 52 Y HA -0.079 4.473 4.550 0.003 0.000 0.291 52 Y C 2.574 178.432 175.900 -0.070 0.000 1.137 52 Y CA 1.362 59.361 58.100 -0.168 0.000 1.181 52 Y CB -0.980 37.317 38.460 -0.271 0.000 0.989 52 Y HN 0.425 nan 8.280 nan 0.000 0.527 53 N N 0.307 119.051 118.700 0.074 0.000 2.120 53 N HA -0.159 4.583 4.740 0.003 0.000 0.188 53 N C 1.701 177.219 175.510 0.013 0.000 1.024 53 N CA 1.293 54.352 53.050 0.016 0.000 0.852 53 N CB -0.152 38.325 38.487 -0.017 0.000 1.003 53 N HN 0.367 nan 8.380 nan 0.000 0.424 54 K N 0.618 121.053 120.400 0.058 0.000 2.148 54 K HA 0.047 4.369 4.320 0.003 0.000 0.204 54 K C 2.002 178.487 176.600 -0.192 0.000 1.050 54 K CA 0.822 57.101 56.287 -0.013 0.000 0.942 54 K CB -0.042 32.522 32.500 0.107 0.000 0.724 54 K HN 0.109 nan 8.250 nan 0.000 0.446 55 A N 1.698 124.484 122.820 -0.056 0.000 1.940 55 A HA -0.167 4.155 4.320 0.003 0.000 0.219 55 A C 2.348 179.810 177.584 -0.203 0.000 1.176 55 A CA 1.884 53.807 52.037 -0.189 0.000 0.631 55 A CB -0.628 18.404 19.000 0.054 0.000 0.814 55 A HN 0.336 nan 8.150 nan 0.000 0.446 56 A N -0.151 122.592 122.820 -0.129 0.000 2.070 56 A HA -0.141 4.181 4.320 0.003 0.000 0.220 56 A C 1.674 179.187 177.584 -0.118 0.000 1.159 56 A CA 1.401 53.374 52.037 -0.106 0.000 0.656 56 A CB -0.527 18.432 19.000 -0.068 0.000 0.800 56 A HN 0.527 nan 8.150 nan 0.000 0.453 57 N N -0.144 118.464 118.700 -0.153 0.000 2.521 57 N HA 0.095 4.837 4.740 0.003 0.000 0.188 57 N C -0.072 175.336 175.510 -0.170 0.000 1.146 57 N CA 0.471 53.434 53.050 -0.145 0.000 0.893 57 N CB -0.009 38.387 38.487 -0.151 0.000 0.975 57 N HN 0.504 nan 8.380 nan 0.000 0.451 58 I N 1.457 121.907 120.570 -0.200 0.000 2.392 58 I HA 0.273 4.445 4.170 0.003 0.000 0.295 58 I C -2.200 173.848 176.117 -0.115 0.000 0.985 58 I CA -2.276 58.915 61.300 -0.182 0.000 1.221 58 I CB 1.626 39.479 38.000 -0.245 0.000 1.366 58 I HN -0.333 nan 8.210 nan 0.000 0.467 59 P HA 0.012 nan 4.420 nan 0.000 0.264 59 P C 0.558 177.827 177.300 -0.052 0.000 1.183 59 P CA 0.401 63.466 63.100 -0.060 0.000 0.763 59 P CB 0.427 32.098 31.700 -0.048 0.000 0.807 60 G N 2.145 110.919 108.800 -0.043 0.000 2.390 60 G HA2 -0.262 3.700 3.960 0.003 0.000 0.299 60 G HA3 -0.262 3.700 3.960 0.003 0.000 0.299 60 G C 0.021 174.898 174.900 -0.039 0.000 1.002 60 G CA -0.061 45.018 45.100 -0.035 0.000 0.979 60 G HN 0.745 nan 8.290 nan 0.000 0.513 61 c N 1.051 119.619 118.600 -0.054 0.000 2.346 61 c HA 0.688 5.260 4.570 0.003 0.000 0.326 61 c C -0.096 173.948 174.090 -0.076 0.000 1.224 61 c CA -1.331 54.961 56.329 -0.062 0.000 1.408 61 c CB 0.967 43.426 42.510 -0.084 0.000 2.089 61 c HN 0.584 nan 8.230 nan 0.000 0.456 62 N N 6.207 124.861 118.700 -0.077 0.000 2.483 62 N HA 0.369 5.111 4.740 0.003 0.000 0.267 62 N C -1.505 173.913 175.510 -0.155 0.000 0.998 62 N CA -1.729 51.263 53.050 -0.097 0.000 0.918 62 N CB 2.435 40.884 38.487 -0.064 0.000 1.215 62 N HN 0.405 nan 8.380 nan 0.000 0.500 63 P HA -0.121 nan 4.420 nan 0.000 0.218 63 P C 1.160 178.196 177.300 -0.440 0.000 1.146 63 P CA 1.038 63.788 63.100 -0.582 0.000 0.813 63 P CB 0.642 31.655 31.700 -1.146 0.000 0.778 64 L N -0.883 120.214 121.223 -0.211 0.000 2.375 64 L HA 0.127 4.469 4.340 0.003 0.000 0.215 64 L C 2.479 179.326 176.870 -0.038 0.000 1.108 64 L CA 0.677 55.485 54.840 -0.054 0.000 0.830 64 L CB -0.402 41.672 42.059 0.024 0.000 0.959 64 L HN -0.031 nan 8.230 nan 0.000 0.457 65 I N -5.087 115.449 120.570 -0.058 0.000 4.288 65 I HA 0.192 4.364 4.170 0.003 0.000 0.331 65 I C 0.794 176.877 176.117 -0.058 0.000 1.322 65 I CA -0.289 60.983 61.300 -0.047 0.000 1.149 65 I CB 0.249 38.230 38.000 -0.033 0.000 1.112 65 I HN -0.166 nan 8.210 nan 0.000 0.403 66 K N 3.614 123.977 120.400 -0.061 0.000 2.412 66 K HA 0.194 4.515 4.320 0.003 0.000 0.284 66 K C -0.534 176.019 176.600 -0.078 0.000 1.046 66 K CA 0.371 56.636 56.287 -0.038 0.000 0.999 66 K CB 0.526 33.026 32.500 -0.001 0.000 0.941 66 K HN 0.127 nan 8.250 nan 0.000 0.474 67 T N 6.406 120.914 114.554 -0.077 0.000 2.744 67 T HA 0.316 4.668 4.350 0.003 0.000 0.291 67 T C -0.175 174.492 174.700 -0.055 0.000 0.957 67 T CA -0.327 61.682 62.100 -0.152 0.000 1.002 67 T CB 0.001 68.817 68.868 -0.086 0.000 0.919 67 T HN 0.409 nan 8.240 nan 0.000 0.468 68 Y N 0.081 120.427 120.300 0.076 0.000 2.654 68 Y HA 0.815 5.368 4.550 0.005 0.000 0.327 68 Y C 0.105 176.090 175.900 0.142 0.000 1.122 68 Y CA -1.499 56.654 58.100 0.088 0.000 1.227 68 Y CB 0.924 39.428 38.460 0.074 0.000 1.370 68 Y HN 0.334 nan 8.280 nan 0.000 0.528 69 S N 1.080 117.042 115.700 0.436 0.000 2.437 69 S HA 0.531 5.003 4.470 0.003 0.000 0.305 69 S C -1.546 173.299 174.600 0.407 0.000 1.109 69 S CA -0.677 57.708 58.200 0.309 0.000 1.099 69 S CB 0.158 63.451 63.200 0.156 0.000 1.004 69 S HN 0.681 nan 8.310 nan 0.000 0.475 70 Y N -0.329 120.085 120.300 0.190 0.000 2.624 70 Y HA 0.773 5.324 4.550 0.002 0.000 0.334 70 Y C -0.838 175.120 175.900 0.097 0.000 1.155 70 Y CA -0.917 57.268 58.100 0.142 0.000 1.046 70 Y CB 1.064 39.650 38.460 0.211 0.000 1.316 70 Y HN 0.460 nan 8.280 nan 0.000 0.457 71 T N 1.372 115.902 114.554 -0.039 0.000 2.907 71 T HA 0.576 4.928 4.350 0.003 0.000 0.292 71 T C -1.768 172.943 174.700 0.019 0.000 1.043 71 T CA -0.521 61.488 62.100 -0.153 0.000 1.003 71 T CB 1.132 69.968 68.868 -0.054 0.000 1.084 71 T HN 1.134 nan 8.240 nan 0.000 0.483 72 c N 3.510 122.100 118.600 -0.015 0.000 2.322 72 c HA 0.754 5.326 4.570 0.003 0.000 0.324 72 c C 0.118 174.231 174.090 0.038 0.000 1.249 72 c CA -0.238 56.139 56.329 0.081 0.000 1.453 72 c CB -0.185 42.404 42.510 0.132 0.000 2.145 72 c HN 0.916 nan 8.230 nan 0.000 0.466 73 T N 5.463 120.043 114.554 0.044 0.000 3.378 73 T HA 0.185 4.537 4.350 0.003 0.000 0.359 73 T C -0.030 174.690 174.700 0.034 0.000 1.815 73 T CA -0.156 61.961 62.100 0.028 0.000 1.509 73 T CB -0.207 68.674 68.868 0.022 0.000 1.049 73 T HN 0.799 nan 8.240 nan 0.000 0.705 74 K N 4.001 124.424 120.400 0.038 0.000 2.464 74 K HA -0.090 4.232 4.320 0.003 0.000 0.265 74 K C -1.332 175.286 176.600 0.031 0.000 1.055 74 K CA -0.221 56.090 56.287 0.039 0.000 1.161 74 K CB 0.505 33.027 32.500 0.036 0.000 0.804 74 K HN 0.234 nan 8.250 nan 0.000 0.486 75 P HA 0.049 nan 4.420 nan 0.000 0.254 75 P C -1.101 176.223 177.300 0.041 0.000 1.494 75 P CA -0.079 63.044 63.100 0.038 0.000 0.961 75 P CB 0.282 32.001 31.700 0.032 0.000 1.493 76 N N 1.198 119.923 118.700 0.041 0.000 2.455 76 N HA 0.300 5.042 4.740 0.003 0.000 0.280 76 N C -0.076 175.475 175.510 0.067 0.000 1.055 76 N CA -0.353 52.723 53.050 0.043 0.000 0.961 76 N CB 1.721 40.227 38.487 0.032 0.000 1.121 76 N HN 0.116 nan 8.380 nan 0.000 0.476 77 I N 1.212 121.823 120.570 0.069 0.000 2.404 77 I HA 0.242 4.414 4.170 0.003 0.000 0.293 77 I C -0.005 176.166 176.117 0.090 0.000 0.992 77 I CA -0.355 61.014 61.300 0.115 0.000 1.149 77 I CB 1.762 39.813 38.000 0.086 0.000 1.315 77 I HN 0.222 nan 8.210 nan 0.000 0.446 78 T N 4.573 119.206 114.554 0.132 0.000 2.841 78 T HA 0.300 4.652 4.350 0.003 0.000 0.285 78 T C -0.701 174.070 174.700 0.118 0.000 0.991 78 T CA -0.331 61.821 62.100 0.086 0.000 0.966 78 T CB 0.996 69.901 68.868 0.061 0.000 0.962 78 T HN 0.490 nan 8.240 nan 0.000 0.438 79 c N 3.833 122.464 118.600 0.050 0.000 2.325 79 c HA 0.314 4.886 4.570 0.003 0.000 0.347 79 c C 1.748 175.862 174.090 0.040 0.000 1.263 79 c CA -0.823 55.526 56.329 0.033 0.000 1.806 79 c CB -0.429 42.034 42.510 -0.079 0.000 2.405 79 c HN 0.847 nan 8.230 nan 0.000 0.537 80 N N 1.079 119.823 118.700 0.073 0.000 2.392 80 N HA -0.006 4.736 4.740 0.003 0.000 0.177 80 N C -0.016 175.521 175.510 0.045 0.000 1.066 80 N CA 0.414 53.497 53.050 0.055 0.000 0.895 80 N CB 0.125 38.649 38.487 0.061 0.000 0.988 80 N HN 0.723 nan 8.380 nan 0.000 0.457 81 D N 0.496 120.927 120.400 0.052 0.000 2.424 81 D HA 0.083 4.725 4.640 0.003 0.000 0.244 81 D C 0.567 176.883 176.300 0.027 0.000 1.134 81 D CA 0.672 54.700 54.000 0.046 0.000 0.881 81 D CB 1.840 42.678 40.800 0.064 0.000 1.191 81 D HN 0.047 nan 8.370 nan 0.000 0.445 82 T N 0.340 114.910 114.554 0.027 0.000 3.232 82 T HA -0.015 4.337 4.350 0.003 0.000 0.259 82 T C 1.956 176.668 174.700 0.021 0.000 0.987 82 T CA -0.030 62.082 62.100 0.019 0.000 1.096 82 T CB 0.185 69.062 68.868 0.015 0.000 1.131 82 T HN 0.190 nan 8.240 nan 0.000 0.445 83 S N 1.591 117.304 115.700 0.021 0.000 2.357 83 S HA -0.026 4.446 4.470 0.003 0.000 0.221 83 S C 0.947 175.559 174.600 0.021 0.000 1.031 83 S CA 0.693 58.904 58.200 0.018 0.000 0.982 83 S CB -0.264 62.946 63.200 0.016 0.000 0.853 83 S HN 0.399 nan 8.310 nan 0.000 0.458 84 D N 1.804 122.221 120.400 0.030 0.000 2.416 84 D HA 0.227 4.869 4.640 0.003 0.000 0.240 84 D C 0.621 176.946 176.300 0.041 0.000 1.250 84 D CA 0.046 54.066 54.000 0.034 0.000 0.967 84 D CB 0.519 41.348 40.800 0.048 0.000 1.059 84 D HN 0.036 nan 8.370 nan 0.000 0.512 85 S N 2.017 117.735 115.700 0.030 0.000 2.370 85 S HA -0.205 4.266 4.470 0.003 0.000 0.226 85 S C 2.110 176.749 174.600 0.065 0.000 1.033 85 S CA 0.983 59.206 58.200 0.039 0.000 1.011 85 S CB -0.282 62.923 63.200 0.009 0.000 0.852 85 S HN 0.812 nan 8.310 nan 0.000 0.457 86 c N 2.036 120.659 118.600 0.039 0.000 2.432 86 c HA -0.021 4.551 4.570 0.003 0.000 0.277 86 c C 2.927 177.087 174.090 0.116 0.000 1.249 86 c CA 0.934 57.294 56.329 0.052 0.000 1.725 86 c CB -1.536 40.982 42.510 0.013 0.000 2.028 86 c HN 0.569 nan 8.230 nan 0.000 0.477 87 A N 2.212 125.096 122.820 0.105 0.000 1.865 87 A HA -0.210 4.112 4.320 0.003 0.000 0.217 87 A C 2.364 179.990 177.584 0.071 0.000 1.191 87 A CA 2.114 54.239 52.037 0.147 0.000 0.623 87 A CB -0.895 18.195 19.000 0.149 0.000 0.826 87 A HN 0.849 nan 8.150 nan 0.000 0.444 88 R N -1.837 118.695 120.500 0.053 0.000 2.081 88 R HA -0.139 4.203 4.340 0.003 0.000 0.235 88 R C 2.035 178.320 176.300 -0.026 0.000 1.131 88 R CA 1.842 57.940 56.100 -0.003 0.000 0.960 88 R CB -0.838 29.476 30.300 0.023 0.000 0.856 88 R HN 0.421 nan 8.270 nan 0.000 0.436 89 F N 1.872 121.774 119.950 -0.081 0.000 2.075 89 F HA -0.048 4.480 4.527 0.003 0.000 0.297 89 F C 2.167 177.899 175.800 -0.113 0.000 1.113 89 F CA 1.459 59.408 58.000 -0.086 0.000 1.218 89 F CB -0.076 38.885 39.000 -0.066 0.000 0.984 89 F HN -0.103 nan 8.300 nan 0.000 0.472 90 I N -0.864 119.739 120.570 0.056 0.000 2.252 90 I HA -0.328 3.844 4.170 0.003 0.000 0.245 90 I C 2.748 178.683 176.117 -0.304 0.000 1.102 90 I CA 1.148 62.422 61.300 -0.043 0.000 1.385 90 I CB -0.693 37.373 38.000 0.110 0.000 1.064 90 I HN 0.374 nan 8.210 nan 0.000 0.414 91 c N 1.081 119.321 118.600 -0.601 0.000 2.425 91 c HA -0.223 4.349 4.570 0.003 0.000 0.277 91 c C 2.539 176.316 174.090 -0.521 0.000 1.280 91 c CA 1.832 57.542 56.329 -1.032 0.000 1.744 91 c CB -0.961 40.972 42.510 -0.962 0.000 1.989 91 c HN 0.568 nan 8.230 nan 0.000 0.491 92 D N -0.584 119.579 120.400 -0.394 0.000 2.117 92 D HA -0.116 4.526 4.640 0.003 0.000 0.198 92 D C 2.165 178.264 176.300 -0.335 0.000 0.982 92 D CA 1.810 55.613 54.000 -0.328 0.000 0.828 92 D CB -0.344 40.257 40.800 -0.332 0.000 0.967 92 D HN 0.567 nan 8.370 nan 0.000 0.464 93 c N 0.605 118.962 118.600 -0.405 0.000 2.388 93 c HA -0.144 4.428 4.570 0.003 0.000 0.277 93 c C 2.275 176.250 174.090 -0.192 0.000 1.210 93 c CA 1.092 57.227 56.329 -0.323 0.000 1.743 93 c CB -0.983 41.364 42.510 -0.273 0.000 2.047 93 c HN 0.462 nan 8.230 nan 0.000 0.458 94 D N -0.157 120.129 120.400 -0.189 0.000 2.097 94 D HA -0.128 4.514 4.640 0.003 0.000 0.195 94 D C 2.258 178.486 176.300 -0.119 0.000 0.989 94 D CA 1.044 54.911 54.000 -0.221 0.000 0.827 94 D CB -0.593 40.194 40.800 -0.022 0.000 0.966 94 D HN 0.504 nan 8.370 nan 0.000 0.456 95 R N 0.373 120.771 120.500 -0.169 0.000 2.091 95 R HA -0.121 4.221 4.340 0.003 0.000 0.238 95 R C 2.005 178.218 176.300 -0.144 0.000 1.136 95 R CA 1.717 57.734 56.100 -0.139 0.000 0.959 95 R CB -0.287 29.924 30.300 -0.149 0.000 0.856 95 R HN 0.058 nan 8.270 nan 0.000 0.437 96 T N 0.605 115.057 114.554 -0.169 0.000 2.684 96 T HA -0.143 4.209 4.350 0.003 0.000 0.267 96 T C 1.804 176.378 174.700 -0.211 0.000 1.036 96 T CA 1.515 63.518 62.100 -0.161 0.000 1.148 96 T CB -0.343 68.429 68.868 -0.159 0.000 0.863 96 T HN 0.497 nan 8.240 nan 0.000 0.436 97 A N 1.439 124.080 122.820 -0.298 0.000 1.877 97 A HA 0.157 4.479 4.320 0.003 0.000 0.216 97 A C 2.668 179.731 177.584 -0.868 0.000 1.186 97 A CA 1.896 53.566 52.037 -0.612 0.000 0.620 97 A CB -1.202 17.319 19.000 -0.798 0.000 0.822 97 A HN 0.505 nan 8.150 nan 0.000 0.443 98 A N 0.018 122.565 122.820 -0.456 0.000 1.883 98 A HA -0.140 4.181 4.320 0.003 0.000 0.217 98 A C 2.133 179.599 177.584 -0.197 0.000 1.186 98 A CA 1.720 53.557 52.037 -0.334 0.000 0.624 98 A CB -0.660 18.264 19.000 -0.127 0.000 0.822 98 A HN 0.520 nan 8.150 nan 0.000 0.444 99 I N -1.246 119.238 120.570 -0.143 0.000 2.252 99 I HA -0.249 3.923 4.170 0.003 0.000 0.245 99 I C 2.670 178.766 176.117 -0.035 0.000 1.102 99 I CA 0.982 62.245 61.300 -0.062 0.000 1.385 99 I CB -0.513 37.456 38.000 -0.052 0.000 1.064 99 I HN 0.536 nan 8.210 nan 0.000 0.414 100 c N 1.050 119.604 118.600 -0.077 0.000 2.413 100 c HA -0.225 4.347 4.570 0.003 0.000 0.276 100 c C 2.860 177.041 174.090 0.153 0.000 1.236 100 c CA 0.794 57.131 56.329 0.014 0.000 1.735 100 c CB -1.002 41.501 42.510 -0.012 0.000 2.031 100 c HN 0.420 nan 8.230 nan 0.000 0.474 101 F N 1.813 121.691 119.950 -0.120 0.000 2.091 101 F HA -0.093 4.436 4.527 0.002 0.000 0.299 101 F C 2.664 178.447 175.800 -0.029 0.000 1.103 101 F CA 1.389 59.277 58.000 -0.186 0.000 1.228 101 F CB -1.767 36.945 39.000 -0.480 0.000 0.984 101 F HN 0.322 nan 8.300 nan 0.000 0.477 102 A N -0.570 122.363 122.820 0.188 0.000 1.908 102 A HA -0.174 4.147 4.320 0.003 0.000 0.218 102 A C 2.433 180.080 177.584 0.104 0.000 1.181 102 A CA 2.184 54.301 52.037 0.134 0.000 0.627 102 A CB -1.021 18.028 19.000 0.082 0.000 0.818 102 A HN 0.352 nan 8.150 nan 0.000 0.445 103 S N -0.572 115.179 115.700 0.085 0.000 2.446 103 S HA 0.364 4.836 4.470 0.003 0.000 0.225 103 S C 1.086 175.731 174.600 0.075 0.000 1.016 103 S CA 0.342 58.582 58.200 0.067 0.000 0.943 103 S CB -0.301 62.927 63.200 0.047 0.000 0.786 103 S HN 0.766 nan 8.310 nan 0.000 0.508 104 A N 3.248 126.124 122.820 0.095 0.000 2.371 104 A HA 0.522 4.844 4.320 0.003 0.000 0.257 104 A C -2.282 175.359 177.584 0.095 0.000 1.089 104 A CA -1.439 50.650 52.037 0.086 0.000 0.794 104 A CB -0.110 18.941 19.000 0.084 0.000 1.029 104 A HN 0.142 nan 8.150 nan 0.000 0.488 105 P HA 0.126 nan 4.420 nan 0.000 0.275 105 P C -1.365 176.014 177.300 0.131 0.000 1.228 105 P CA 0.127 63.290 63.100 0.105 0.000 0.786 105 P CB 0.458 32.208 31.700 0.084 0.000 0.927 106 Y N 2.647 122.959 120.300 0.019 0.000 2.434 106 Y HA 0.242 4.794 4.550 0.003 0.000 0.341 106 Y C 0.052 176.025 175.900 0.121 0.000 0.965 106 Y CA -0.531 57.574 58.100 0.009 0.000 1.205 106 Y CB 0.361 38.787 38.460 -0.056 0.000 1.121 106 Y HN 0.223 nan 8.280 nan 0.000 0.507 107 N N 8.407 127.177 118.700 0.116 0.000 2.469 107 N HA 0.111 4.853 4.740 0.003 0.000 0.239 107 N C 1.447 176.966 175.510 0.015 0.000 1.053 107 N CA -0.004 53.105 53.050 0.099 0.000 0.937 107 N CB 0.890 39.420 38.487 0.072 0.000 1.163 107 N HN 0.887 nan 8.380 nan 0.000 0.509 108 I N -0.332 120.298 120.570 0.099 0.000 2.530 108 I HA -0.285 3.887 4.170 0.003 0.000 0.257 108 I C 0.686 176.778 176.117 -0.043 0.000 1.179 108 I CA 1.311 62.660 61.300 0.081 0.000 1.440 108 I CB -0.301 37.780 38.000 0.134 0.000 1.087 108 I HN 0.114 nan 8.210 nan 0.000 0.440 109 N N 1.690 120.358 118.700 -0.054 0.000 2.381 109 N HA -0.123 4.619 4.740 0.003 0.000 0.182 109 N C 1.033 176.443 175.510 -0.167 0.000 1.025 109 N CA 1.035 54.036 53.050 -0.081 0.000 0.888 109 N CB -0.432 38.024 38.487 -0.051 0.000 0.965 109 N HN 0.459 nan 8.380 nan 0.000 0.438 110 N N 0.294 118.817 118.700 -0.296 0.000 2.235 110 N HA 0.165 4.907 4.740 0.003 0.000 0.209 110 N C -0.515 174.546 175.510 -0.747 0.000 1.122 110 N CA 0.014 52.760 53.050 -0.507 0.000 0.845 110 N CB 0.640 38.775 38.487 -0.587 0.000 1.004 110 N HN 0.302 nan 8.380 nan 0.000 0.499 111 I N 1.267 121.540 120.570 -0.496 0.000 2.371 111 I HA 0.144 4.316 4.170 0.003 0.000 0.290 111 I C 0.421 176.415 176.117 -0.205 0.000 1.028 111 I CA -0.195 60.899 61.300 -0.343 0.000 1.345 111 I CB 0.334 38.265 38.000 -0.115 0.000 1.407 111 I HN -0.018 nan 8.210 nan 0.000 0.501 112 M N 7.521 127.023 119.600 -0.163 0.000 3.459 112 M HA -0.156 4.326 4.480 0.003 0.000 0.169 112 M C 0.156 176.390 176.300 -0.109 0.000 1.383 112 M CA 0.503 55.742 55.300 -0.102 0.000 0.906 112 M CB -1.193 31.367 32.600 -0.068 0.000 1.292 112 M HN 0.760 nan 8.290 nan 0.000 0.585 113 I N -3.203 117.295 120.570 -0.120 0.000 4.670 113 I HA 0.157 4.329 4.170 0.003 0.000 0.339 113 I C 1.617 177.686 176.117 -0.079 0.000 1.310 113 I CA 0.359 61.597 61.300 -0.103 0.000 1.288 113 I CB 0.505 38.426 38.000 -0.132 0.000 1.427 113 I HN 0.429 nan 8.210 nan 0.000 0.494 114 S N 2.298 117.952 115.700 -0.076 0.000 2.462 114 S HA -0.027 4.444 4.470 0.003 0.000 0.243 114 S C 1.732 176.302 174.600 -0.050 0.000 1.003 114 S CA 1.157 59.317 58.200 -0.067 0.000 0.970 114 S CB -0.353 62.814 63.200 -0.056 0.000 0.762 114 S HN 0.624 nan 8.310 nan 0.000 0.510 115 A N 1.005 123.800 122.820 -0.041 0.000 2.390 115 A HA 0.526 4.848 4.320 0.003 0.000 0.232 115 A C 1.144 178.711 177.584 -0.029 0.000 1.233 115 A CA 0.163 52.183 52.037 -0.030 0.000 0.907 115 A CB -0.071 18.915 19.000 -0.023 0.000 0.967 115 A HN 0.644 nan 8.150 nan 0.000 0.512 116 S N -1.075 114.603 115.700 -0.036 0.000 2.730 116 S HA 0.325 4.797 4.470 0.003 0.000 0.284 116 S C 1.398 175.982 174.600 -0.028 0.000 1.153 116 S CA 0.438 58.619 58.200 -0.033 0.000 0.995 116 S CB 0.546 63.722 63.200 -0.041 0.000 1.058 116 S HN 0.560 nan 8.310 nan 0.000 0.552 117 T N -0.250 114.291 114.554 -0.023 0.000 2.721 117 T HA -0.174 4.178 4.350 0.003 0.000 0.268 117 T C 1.879 176.569 174.700 -0.017 0.000 1.038 117 T CA 1.899 63.989 62.100 -0.017 0.000 1.145 117 T CB -1.431 67.428 68.868 -0.015 0.000 0.858 117 T HN 0.550 nan 8.240 nan 0.000 0.459 118 S N 0.909 116.595 115.700 -0.025 0.000 2.392 118 S HA -0.141 4.331 4.470 0.003 0.000 0.232 118 S C 1.876 176.466 174.600 -0.016 0.000 1.041 118 S CA 1.417 59.603 58.200 -0.024 0.000 1.026 118 S CB -0.758 62.417 63.200 -0.041 0.000 0.845 118 S HN 0.737 nan 8.310 nan 0.000 0.465 119 c N 2.092 120.677 118.600 -0.025 0.000 2.614 119 c HA 0.325 4.897 4.570 0.003 0.000 0.299 119 c C 1.008 175.089 174.090 -0.015 0.000 1.293 119 c CA -0.843 55.470 56.329 -0.027 0.000 1.713 119 c CB -1.387 41.084 42.510 -0.065 0.000 1.890 119 c HN 0.464 nan 8.230 nan 0.000 0.602 120 Q N 0.000 119.797 119.800 -0.005 0.000 2.315 120 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 120 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 120 Q CB 0.000 28.738 28.738 0.000 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481