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 1u4j_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 0.000 175.524 175.510 0.024 0.000 1.280 1 N CA 0.000 52.980 53.050 -0.116 0.000 0.885 1 N CB 0.000 38.413 38.487 -0.123 0.000 1.341 2 L N 0.322 121.594 121.223 0.080 0.000 2.043 2 L HA 0.008 4.350 4.340 0.003 0.000 0.212 2 L C 2.127 179.015 176.870 0.031 0.000 1.075 2 L CA 1.939 56.869 54.840 0.150 0.000 0.752 2 L CB -0.660 41.460 42.059 0.102 0.000 0.891 2 L HN 0.818 nan 8.230 nan 0.000 0.432 3 K N -0.648 119.724 120.400 -0.048 0.000 2.147 3 K HA -0.196 4.126 4.320 0.003 0.000 0.205 3 K C 1.950 178.529 176.600 -0.036 0.000 1.049 3 K CA 1.623 57.856 56.287 -0.090 0.000 0.936 3 K CB -0.007 32.453 32.500 -0.067 0.000 0.722 3 K HN 0.561 nan 8.250 nan 0.000 0.446 4 Q N -0.762 119.029 119.800 -0.016 0.000 2.083 4 Q HA -0.128 4.214 4.340 0.003 0.000 0.198 4 Q C 1.970 177.995 176.000 0.041 0.000 0.969 4 Q CA 1.159 56.963 55.803 0.002 0.000 0.838 4 Q CB -0.217 28.387 28.738 -0.223 0.000 0.900 4 Q HN 0.221 nan 8.270 nan 0.000 0.436 5 F N 2.171 122.096 119.950 -0.042 0.000 2.134 5 F HA -0.169 4.359 4.527 0.003 0.000 0.299 5 F C 1.771 177.540 175.800 -0.052 0.000 1.097 5 F CA 1.474 59.456 58.000 -0.029 0.000 1.264 5 F CB -0.109 38.922 39.000 0.051 0.000 1.001 5 F HN -0.141 nan 8.300 nan 0.000 0.479 6 K N 0.075 120.345 120.400 -0.216 0.000 2.063 6 K HA -0.213 4.109 4.320 0.003 0.000 0.208 6 K C 1.807 178.344 176.600 -0.105 0.000 1.048 6 K CA 2.005 58.098 56.287 -0.324 0.000 0.928 6 K CB -0.426 31.724 32.500 -0.583 0.000 0.713 6 K HN 0.357 nan 8.250 nan 0.000 0.442 7 N N 0.235 118.922 118.700 -0.022 0.000 2.270 7 N HA -0.042 4.700 4.740 0.003 0.000 0.181 7 N C 1.725 177.293 175.510 0.097 0.000 1.016 7 N CA 0.835 53.936 53.050 0.085 0.000 0.870 7 N CB 0.068 38.659 38.487 0.173 0.000 0.979 7 N HN 0.108 nan 8.380 nan 0.000 0.431 8 M N 0.150 119.768 119.600 0.029 0.000 2.175 8 M HA -0.098 4.384 4.480 0.003 0.000 0.264 8 M C 1.759 178.052 176.300 -0.012 0.000 1.063 8 M CA 1.230 56.539 55.300 0.015 0.000 1.119 8 M CB -0.212 32.362 32.600 -0.043 0.000 1.377 8 M HN 0.193 nan 8.290 nan 0.000 0.415 9 I N 0.545 121.055 120.570 -0.100 0.000 2.163 9 I HA -0.354 3.818 4.170 0.003 0.000 0.243 9 I C 2.539 178.697 176.117 0.067 0.000 1.085 9 I CA 1.681 62.945 61.300 -0.060 0.000 1.347 9 I CB -0.400 37.552 38.000 -0.081 0.000 1.044 9 I HN 0.450 nan 8.210 nan 0.000 0.408 10 Q N -0.433 119.420 119.800 0.087 0.000 2.389 10 Q HA -0.127 4.215 4.340 0.003 0.000 0.204 10 Q C 2.358 178.406 176.000 0.080 0.000 0.944 10 Q CA 0.994 56.855 55.803 0.097 0.000 0.908 10 Q CB -0.568 28.233 28.738 0.106 0.000 1.002 10 Q HN 0.558 nan 8.270 nan 0.000 0.493 11 c N 0.971 119.621 118.600 0.084 0.000 2.462 11 c HA 0.084 4.656 4.570 0.003 0.000 0.278 11 c C 2.830 176.960 174.090 0.067 0.000 1.253 11 c CA 1.342 57.724 56.329 0.088 0.000 1.713 11 c CB -0.945 41.642 42.510 0.129 0.000 2.049 11 c HN 0.683 nan 8.230 nan 0.000 0.477 12 A N -0.528 122.326 122.820 0.057 0.000 2.067 12 A HA 0.450 4.772 4.320 0.003 0.000 0.217 12 A C 1.233 178.848 177.584 0.052 0.000 1.156 12 A CA 1.456 53.520 52.037 0.044 0.000 0.683 12 A CB -0.685 18.328 19.000 0.021 0.000 0.808 12 A HN 0.779 nan 8.150 nan 0.000 0.455 13 G N -2.412 106.430 108.800 0.070 0.000 3.140 13 G HA2 0.473 4.435 3.960 0.003 0.000 0.271 13 G HA3 0.473 4.435 3.960 0.003 0.000 0.271 13 G C -0.376 174.563 174.900 0.065 0.000 1.370 13 G CA 0.349 45.497 45.100 0.081 0.000 1.014 13 G HN 0.097 nan 8.290 nan 0.000 0.541 18 T N -2.205 112.314 114.554 -0.057 0.000 2.849 18 T HA 0.254 4.606 4.350 0.003 0.000 0.276 18 T C 1.385 176.155 174.700 0.115 0.000 0.971 18 T CA -0.680 61.455 62.100 0.058 0.000 0.949 18 T CB 0.558 69.416 68.868 -0.017 0.000 1.093 18 T HN 0.817 nan 8.240 nan 0.000 0.545 19 W N 0.487 121.833 121.300 0.076 0.000 2.374 19 W HA -0.137 4.524 4.660 0.002 0.000 0.288 19 W C 1.510 178.088 176.519 0.099 0.000 1.218 19 W CA 1.753 59.179 57.345 0.135 0.000 1.245 19 W CB -2.144 27.320 29.460 0.007 0.000 1.126 19 W HN 0.822 nan 8.180 nan 0.000 0.545 20 T N 0.002 114.030 114.554 -0.876 0.000 2.929 20 T HA -0.190 4.162 4.350 0.003 0.000 0.271 20 T C 1.960 176.418 174.700 -0.404 0.000 1.085 20 T CA 1.894 63.490 62.100 -0.840 0.000 1.125 20 T CB -0.892 67.433 68.868 -0.905 0.000 0.874 20 T HN 0.272 nan 8.240 nan 0.000 0.494 21 S N -0.228 115.210 115.700 -0.436 0.000 2.561 21 S HA 0.065 4.537 4.470 0.003 0.000 0.225 21 S C 1.270 175.656 174.600 -0.356 0.000 0.977 21 S CA -0.220 57.709 58.200 -0.451 0.000 0.926 21 S CB -0.669 62.078 63.200 -0.754 0.000 0.769 21 S HN 0.640 nan 8.310 nan 0.000 0.533 22 Y N 0.495 120.797 120.300 0.003 0.000 2.481 22 Y HA 0.481 5.033 4.550 0.003 0.000 0.258 22 Y C 1.834 177.781 175.900 0.079 0.000 1.103 22 Y CA -1.228 56.862 58.100 -0.016 0.000 1.287 22 Y CB -0.358 37.976 38.460 -0.210 0.000 1.108 22 Y HN 0.189 nan 8.280 nan 0.000 0.529 23 I N -0.198 120.486 120.570 0.191 0.000 2.290 23 I HA -0.279 3.893 4.170 0.003 0.000 0.253 23 I C 1.445 177.661 176.117 0.165 0.000 1.112 23 I CA 1.978 63.392 61.300 0.191 0.000 1.377 23 I CB -0.178 37.870 38.000 0.080 0.000 1.060 23 I HN 0.344 nan 8.210 nan 0.000 0.428 24 G N -1.352 107.530 108.800 0.136 0.000 4.904 24 G HA2 0.209 4.171 3.960 0.003 0.000 0.265 24 G HA3 0.209 4.171 3.960 0.003 0.000 0.265 24 G C -1.082 173.880 174.900 0.104 0.000 1.227 24 G CA -0.232 44.931 45.100 0.104 0.000 0.926 24 G HN 0.066 nan 8.290 nan 0.000 0.581 25 Y N 1.563 121.867 120.300 0.006 0.000 2.377 25 Y HA 0.539 5.091 4.550 0.003 0.000 0.339 25 Y C 1.019 176.901 175.900 -0.030 0.000 1.011 25 Y CA 0.533 58.599 58.100 -0.056 0.000 1.093 25 Y CB 1.583 39.986 38.460 -0.095 0.000 1.201 25 Y HN 0.768 nan 8.280 nan 0.000 0.455 26 G N 2.766 111.293 108.800 -0.455 0.000 2.578 26 G HA2 -0.337 3.625 3.960 0.003 0.000 0.284 26 G HA3 -0.337 3.625 3.960 0.003 0.000 0.284 26 G C 0.724 175.588 174.900 -0.060 0.000 1.283 26 G CA 0.143 45.117 45.100 -0.211 0.000 0.944 26 G HN 0.926 nan 8.290 nan 0.000 0.558 27 c N -1.556 117.044 118.600 0.001 0.000 2.634 27 c HA 0.405 4.977 4.570 0.003 0.000 0.268 27 c C 1.840 175.721 174.090 -0.348 0.000 1.322 27 c CA 1.273 57.512 56.329 -0.149 0.000 1.737 27 c CB -1.102 41.322 42.510 -0.144 0.000 1.976 27 c HN 0.501 nan 8.230 nan 0.000 0.547 28 Y N -1.354 119.020 120.300 0.124 0.000 2.448 28 Y HA 0.270 4.822 4.550 0.003 0.000 0.257 28 Y C 1.318 177.313 175.900 0.158 0.000 1.089 28 Y CA -0.523 57.666 58.100 0.149 0.000 1.245 28 Y CB -0.206 38.384 38.460 0.216 0.000 1.282 28 Y HN 0.113 nan 8.280 nan 0.000 0.529 29 c N 1.913 120.685 118.600 0.288 0.000 2.585 29 c HA 0.652 5.224 4.570 0.003 0.000 0.406 29 c C 1.182 175.412 174.090 0.234 0.000 1.312 29 c CA 0.382 56.867 56.329 0.259 0.000 1.924 29 c CB -0.531 42.125 42.510 0.244 0.000 2.578 29 c HN 0.824 nan 8.230 nan 0.000 0.580 30 G N 2.054 111.008 108.800 0.258 0.000 2.610 30 G HA2 -0.110 3.852 3.960 0.003 0.000 0.304 30 G HA3 -0.110 3.852 3.960 0.003 0.000 0.304 30 G C -0.747 174.299 174.900 0.243 0.000 1.309 30 G CA -0.595 44.663 45.100 0.263 0.000 0.906 30 G HN 0.864 nan 8.290 nan 0.000 0.521 31 Y N 1.775 122.163 120.300 0.147 0.000 2.757 31 Y HA 0.326 4.877 4.550 0.003 0.000 0.344 31 Y C 1.859 177.811 175.900 0.085 0.000 1.263 31 Y CA 2.629 60.800 58.100 0.118 0.000 1.493 31 Y CB 0.248 38.765 38.460 0.094 0.000 1.342 31 Y HN 2.342 nan 8.280 nan 0.000 0.627 32 G N 2.260 110.636 108.800 -0.706 0.000 2.572 32 G HA2 0.112 4.074 3.960 0.003 0.000 0.547 32 G HA3 0.112 4.074 3.960 0.003 0.000 0.547 32 G C 0.298 175.126 174.900 -0.120 0.000 1.354 32 G CA 0.466 45.339 45.100 -0.379 0.000 0.935 32 G HN 2.093 nan 8.290 nan 0.000 0.528 33 G N -3.281 105.437 108.800 -0.137 0.000 2.340 33 G HA2 0.618 4.580 3.960 0.003 0.000 0.527 33 G HA3 0.618 4.580 3.960 0.003 0.000 0.527 33 G C -0.450 174.202 174.900 -0.412 0.000 1.381 33 G CA 0.632 45.496 45.100 -0.394 0.000 1.001 33 G HN 2.734 nan 8.290 nan 0.000 0.626 34 S N -1.062 114.309 115.700 -0.550 0.000 2.643 34 S HA 1.075 5.547 4.470 0.003 0.000 0.270 34 S C 0.638 175.182 174.600 -0.093 0.000 1.166 34 S CA 0.502 58.613 58.200 -0.149 0.000 0.815 34 S CB 1.310 64.495 63.200 -0.025 0.000 1.139 34 S HN 3.150 nan 8.310 nan 0.000 0.472 35 G N 0.243 109.120 108.800 0.129 0.000 2.660 35 G HA2 0.055 4.017 3.960 0.003 0.000 0.215 35 G HA3 0.055 4.017 3.960 0.003 0.000 0.215 35 G C -0.456 174.597 174.900 0.255 0.000 1.345 35 G CA -0.335 44.841 45.100 0.128 0.000 0.877 35 G HN 1.462 nan 8.290 nan 0.000 0.549 36 T N 3.221 117.863 114.554 0.147 0.000 2.799 36 T HA 0.579 4.931 4.350 0.003 0.000 0.286 36 T C -2.319 172.460 174.700 0.130 0.000 0.973 36 T CA -0.515 61.631 62.100 0.077 0.000 1.035 36 T CB 1.658 70.532 68.868 0.010 0.000 0.932 36 T HN 0.484 nan 8.240 nan 0.000 0.469 37 P HA 0.033 nan 4.420 nan 0.000 0.266 37 P C 1.297 178.635 177.300 0.063 0.000 1.215 37 P CA -0.240 62.931 63.100 0.118 0.000 0.763 37 P CB 0.382 32.024 31.700 -0.097 0.000 0.806 38 V N 0.672 120.636 119.914 0.085 0.000 2.594 38 V HA -0.106 4.016 4.120 0.003 0.000 0.253 38 V C 0.620 176.738 176.094 0.041 0.000 1.069 38 V CA 1.835 64.156 62.300 0.035 0.000 1.082 38 V CB -1.159 30.659 31.823 -0.008 0.000 0.680 38 V HN 0.562 nan 8.190 nan 0.000 0.469 39 D N -2.211 118.237 120.400 0.080 0.000 2.838 39 D HA 0.153 4.795 4.640 0.003 0.000 0.334 39 D C 0.964 177.318 176.300 0.090 0.000 1.315 39 D CA -0.056 53.992 54.000 0.080 0.000 0.917 39 D CB 1.023 41.885 40.800 0.102 0.000 1.435 39 D HN 0.042 nan 8.370 nan 0.000 0.517 40 E N -0.895 119.353 120.200 0.079 0.000 2.049 40 E HA -0.207 4.145 4.350 0.003 0.000 0.198 40 E C 1.928 178.586 176.600 0.095 0.000 1.007 40 E CA 1.221 57.666 56.400 0.075 0.000 0.809 40 E CB -0.077 29.662 29.700 0.065 0.000 0.749 40 E HN 0.332 nan 8.360 nan 0.000 0.450 41 L N 1.633 122.906 121.223 0.083 0.000 2.012 41 L HA -0.195 4.147 4.340 0.003 0.000 0.210 41 L C 1.952 178.875 176.870 0.088 0.000 1.073 41 L CA 2.313 57.164 54.840 0.019 0.000 0.748 41 L CB -0.758 41.166 42.059 -0.225 0.000 0.891 41 L HN 0.163 nan 8.230 nan 0.000 0.431 42 D N -0.674 119.847 120.400 0.202 0.000 2.144 42 D HA -0.213 4.429 4.640 0.003 0.000 0.199 42 D C 2.386 178.825 176.300 0.231 0.000 0.984 42 D CA 1.046 55.212 54.000 0.276 0.000 0.834 42 D CB 0.035 41.003 40.800 0.280 0.000 0.955 42 D HN 0.259 nan 8.370 nan 0.000 0.465 43 R N -0.735 119.858 120.500 0.154 0.000 2.096 43 R HA -0.078 4.264 4.340 0.003 0.000 0.235 43 R C 2.524 178.942 176.300 0.197 0.000 1.127 43 R CA 1.267 57.440 56.100 0.123 0.000 0.968 43 R CB -0.359 29.979 30.300 0.063 0.000 0.861 43 R HN 0.260 nan 8.270 nan 0.000 0.440 44 c N -0.800 117.925 118.600 0.209 0.000 2.413 44 c HA -0.170 4.402 4.570 0.003 0.000 0.276 44 c C 2.792 177.075 174.090 0.323 0.000 1.236 44 c CA 0.500 56.984 56.329 0.258 0.000 1.735 44 c CB -0.886 41.869 42.510 0.409 0.000 2.031 44 c HN 0.657 nan 8.230 nan 0.000 0.474 45 c N -0.787 118.044 118.600 0.386 0.000 2.425 45 c HA -0.128 4.444 4.570 0.003 0.000 0.277 45 c C 2.528 176.786 174.090 0.280 0.000 1.280 45 c CA 1.039 57.594 56.329 0.378 0.000 1.744 45 c CB -1.654 41.060 42.510 0.340 0.000 1.989 45 c HN 0.719 nan 8.230 nan 0.000 0.491 46 Y N 2.108 122.455 120.300 0.078 0.000 2.145 46 Y HA -0.221 4.331 4.550 0.003 0.000 0.286 46 Y C 2.584 178.493 175.900 0.016 0.000 1.145 46 Y CA 2.302 60.321 58.100 -0.136 0.000 1.148 46 Y CB -0.830 37.413 38.460 -0.362 0.000 0.981 46 Y HN 0.245 nan 8.280 nan 0.000 0.507 47 T N -0.086 114.506 114.554 0.063 0.000 2.708 47 T HA -0.240 4.112 4.350 0.003 0.000 0.266 47 T C 1.844 176.502 174.700 -0.070 0.000 1.037 47 T CA 1.677 63.766 62.100 -0.019 0.000 1.146 47 T CB -0.649 68.246 68.868 0.045 0.000 0.865 47 T HN 0.581 nan 8.240 nan 0.000 0.435 48 H N 0.946 119.930 119.070 -0.143 0.000 2.352 48 H HA -0.128 4.430 4.556 0.003 0.000 0.299 48 H C 1.888 177.022 175.328 -0.323 0.000 1.097 48 H CA 1.905 57.779 56.048 -0.289 0.000 1.311 48 H CB -0.194 29.361 29.762 -0.346 0.000 1.377 48 H HN 0.316 nan 8.280 nan 0.000 0.504 49 D N -0.839 119.425 120.400 -0.227 0.000 2.123 49 D HA -0.126 4.516 4.640 0.003 0.000 0.196 49 D C 2.112 178.235 176.300 -0.295 0.000 0.992 49 D CA 1.404 55.241 54.000 -0.271 0.000 0.833 49 D CB -0.163 40.501 40.800 -0.227 0.000 0.954 49 D HN 0.525 nan 8.370 nan 0.000 0.455 50 H N -1.311 117.592 119.070 -0.279 0.000 2.389 50 H HA -0.032 4.527 4.556 0.004 0.000 0.299 50 H C 2.172 177.435 175.328 -0.108 0.000 1.081 50 H CA 1.031 56.946 56.048 -0.221 0.000 1.345 50 H CB -0.166 29.404 29.762 -0.320 0.000 1.393 50 H HN 0.202 nan 8.280 nan 0.000 0.520 51 c N 0.182 118.765 118.600 -0.028 0.000 2.413 51 c HA -0.205 4.367 4.570 0.003 0.000 0.276 51 c C 2.285 176.493 174.090 0.197 0.000 1.248 51 c CA 0.815 57.158 56.329 0.023 0.000 1.742 51 c CB -1.120 41.269 42.510 -0.203 0.000 2.017 51 c HN 0.566 nan 8.230 nan 0.000 0.481 52 Y N 1.328 121.495 120.300 -0.221 0.000 2.224 52 Y HA -0.084 4.468 4.550 0.003 0.000 0.289 52 Y C 2.562 178.420 175.900 -0.070 0.000 1.146 52 Y CA 1.383 59.383 58.100 -0.167 0.000 1.182 52 Y CB -0.985 37.315 38.460 -0.266 0.000 0.983 52 Y HN 0.421 nan 8.280 nan 0.000 0.524 53 N N 0.320 119.069 118.700 0.082 0.000 2.120 53 N HA -0.160 4.582 4.740 0.003 0.000 0.188 53 N C 1.698 177.217 175.510 0.015 0.000 1.024 53 N CA 1.327 54.391 53.050 0.023 0.000 0.852 53 N CB -0.131 38.356 38.487 -0.000 0.000 1.003 53 N HN 0.366 nan 8.380 nan 0.000 0.424 54 K N 0.515 120.950 120.400 0.059 0.000 2.155 54 K HA 0.063 4.385 4.320 0.003 0.000 0.203 54 K C 2.011 178.484 176.600 -0.211 0.000 1.052 54 K CA 0.821 57.098 56.287 -0.018 0.000 0.948 54 K CB -0.059 32.506 32.500 0.108 0.000 0.728 54 K HN 0.104 nan 8.250 nan 0.000 0.448 55 A N 1.771 124.533 122.820 -0.096 0.000 1.948 55 A HA -0.190 4.132 4.320 0.003 0.000 0.220 55 A C 2.356 179.801 177.584 -0.231 0.000 1.177 55 A CA 1.950 53.837 52.037 -0.250 0.000 0.636 55 A CB -0.656 18.359 19.000 0.026 0.000 0.815 55 A HN 0.343 nan 8.150 nan 0.000 0.449 56 A N -0.121 122.613 122.820 -0.144 0.000 2.070 56 A HA -0.143 4.179 4.320 0.003 0.000 0.220 56 A C 1.667 179.176 177.584 -0.126 0.000 1.159 56 A CA 1.391 53.359 52.037 -0.116 0.000 0.656 56 A CB -0.537 18.419 19.000 -0.073 0.000 0.800 56 A HN 0.537 nan 8.150 nan 0.000 0.453 57 N N -0.129 118.474 118.700 -0.161 0.000 2.571 57 N HA 0.076 4.818 4.740 0.003 0.000 0.189 57 N C -0.079 175.327 175.510 -0.174 0.000 1.154 57 N CA 0.521 53.482 53.050 -0.149 0.000 0.907 57 N CB -0.039 38.358 38.487 -0.149 0.000 0.977 57 N HN 0.508 nan 8.380 nan 0.000 0.449 58 I N 1.409 121.856 120.570 -0.205 0.000 2.412 58 I HA 0.272 4.444 4.170 0.003 0.000 0.296 58 I C -2.203 173.843 176.117 -0.119 0.000 0.987 58 I CA -2.332 58.857 61.300 -0.186 0.000 1.180 58 I CB 1.687 39.536 38.000 -0.251 0.000 1.340 58 I HN -0.324 nan 8.210 nan 0.000 0.455 59 P HA 0.031 nan 4.420 nan 0.000 0.265 59 P C 0.571 177.838 177.300 -0.054 0.000 1.193 59 P CA 0.362 63.425 63.100 -0.062 0.000 0.765 59 P CB 0.426 32.096 31.700 -0.050 0.000 0.823 60 G N 2.059 110.832 108.800 -0.045 0.000 2.390 60 G HA2 -0.261 3.701 3.960 0.003 0.000 0.299 60 G HA3 -0.261 3.701 3.960 0.003 0.000 0.299 60 G C 0.017 174.892 174.900 -0.042 0.000 1.002 60 G CA -0.051 45.027 45.100 -0.037 0.000 0.979 60 G HN 0.754 nan 8.290 nan 0.000 0.513 61 c N 0.984 119.549 118.600 -0.059 0.000 2.344 61 c HA 0.699 5.271 4.570 0.003 0.000 0.326 61 c C -0.100 173.941 174.090 -0.082 0.000 1.201 61 c CA -1.303 54.986 56.329 -0.068 0.000 1.410 61 c CB 0.921 43.375 42.510 -0.093 0.000 2.070 61 c HN 0.586 nan 8.230 nan 0.000 0.445 62 N N 6.307 124.959 118.700 -0.080 0.000 2.483 62 N HA 0.381 5.123 4.740 0.003 0.000 0.267 62 N C -1.472 173.946 175.510 -0.152 0.000 0.998 62 N CA -1.829 51.161 53.050 -0.099 0.000 0.918 62 N CB 2.395 40.843 38.487 -0.065 0.000 1.215 62 N HN 0.398 nan 8.380 nan 0.000 0.500 63 P HA -0.120 nan 4.420 nan 0.000 0.218 63 P C 1.155 178.202 177.300 -0.422 0.000 1.146 63 P CA 1.023 63.790 63.100 -0.555 0.000 0.813 63 P CB 0.655 31.693 31.700 -1.104 0.000 0.778 64 L N -0.782 120.318 121.223 -0.206 0.000 2.375 64 L HA 0.119 4.461 4.340 0.003 0.000 0.215 64 L C 2.500 179.347 176.870 -0.039 0.000 1.108 64 L CA 0.687 55.494 54.840 -0.056 0.000 0.830 64 L CB -0.396 41.675 42.059 0.020 0.000 0.959 64 L HN -0.032 nan 8.230 nan 0.000 0.457 65 I N -4.578 115.957 120.570 -0.058 0.000 4.181 65 I HA 0.189 4.361 4.170 0.003 0.000 0.331 65 I C 0.766 176.848 176.117 -0.060 0.000 1.312 65 I CA -0.258 61.013 61.300 -0.048 0.000 1.146 65 I CB 0.257 38.237 38.000 -0.033 0.000 1.074 65 I HN -0.159 nan 8.210 nan 0.000 0.402 66 K N 3.635 123.996 120.400 -0.064 0.000 2.402 66 K HA 0.198 4.520 4.320 0.003 0.000 0.285 66 K C -0.578 175.972 176.600 -0.084 0.000 1.054 66 K CA 0.290 56.552 56.287 -0.041 0.000 1.001 66 K CB 0.188 32.683 32.500 -0.008 0.000 0.946 66 K HN 0.124 nan 8.250 nan 0.000 0.473 67 T N 6.609 121.111 114.554 -0.087 0.000 2.743 67 T HA 0.320 4.672 4.350 0.003 0.000 0.293 67 T C -0.227 174.424 174.700 -0.083 0.000 0.945 67 T CA -0.263 61.736 62.100 -0.168 0.000 1.030 67 T CB -0.069 68.743 68.868 -0.092 0.000 0.912 67 T HN 0.442 nan 8.240 nan 0.000 0.483 68 Y N 0.157 120.502 120.300 0.076 0.000 2.699 68 Y HA 0.818 5.372 4.550 0.006 0.000 0.326 68 Y C 0.156 176.140 175.900 0.140 0.000 1.141 68 Y CA -1.508 56.644 58.100 0.086 0.000 1.246 68 Y CB 0.889 39.392 38.460 0.070 0.000 1.426 68 Y HN 0.327 nan 8.280 nan 0.000 0.559 69 S N 0.865 116.830 115.700 0.442 0.000 2.437 69 S HA 0.543 5.015 4.470 0.003 0.000 0.305 69 S C -1.588 173.261 174.600 0.415 0.000 1.109 69 S CA -0.675 57.713 58.200 0.314 0.000 1.099 69 S CB 0.245 63.540 63.200 0.157 0.000 1.004 69 S HN 0.674 nan 8.310 nan 0.000 0.475 70 Y N -0.262 120.153 120.300 0.190 0.000 2.624 70 Y HA 0.763 5.315 4.550 0.003 0.000 0.334 70 Y C -0.825 175.133 175.900 0.097 0.000 1.155 70 Y CA -0.914 57.272 58.100 0.144 0.000 1.046 70 Y CB 1.051 39.641 38.460 0.216 0.000 1.316 70 Y HN 0.455 nan 8.280 nan 0.000 0.457 71 T N 1.507 116.035 114.554 -0.043 0.000 2.907 71 T HA 0.575 4.927 4.350 0.003 0.000 0.292 71 T C -1.676 173.029 174.700 0.007 0.000 1.043 71 T CA -0.520 61.486 62.100 -0.157 0.000 1.003 71 T CB 1.074 69.909 68.868 -0.055 0.000 1.084 71 T HN 1.114 nan 8.240 nan 0.000 0.483 72 c N 3.456 122.041 118.600 -0.026 0.000 2.340 72 c HA 0.781 5.353 4.570 0.003 0.000 0.323 72 c C 0.063 174.175 174.090 0.037 0.000 1.260 72 c CA -0.206 56.170 56.329 0.078 0.000 1.464 72 c CB -0.057 42.531 42.510 0.130 0.000 2.156 72 c HN 0.922 nan 8.230 nan 0.000 0.476 73 T N 5.472 120.052 114.554 0.044 0.000 3.331 73 T HA 0.191 4.543 4.350 0.003 0.000 0.381 73 T C -0.153 174.568 174.700 0.035 0.000 1.656 73 T CA -0.205 61.912 62.100 0.028 0.000 1.453 73 T CB -0.127 68.754 68.868 0.021 0.000 1.066 73 T HN 0.809 nan 8.240 nan 0.000 0.655 74 K N 4.042 124.465 120.400 0.039 0.000 2.464 74 K HA -0.086 4.236 4.320 0.003 0.000 0.265 74 K C -1.203 175.415 176.600 0.031 0.000 1.055 74 K CA -0.228 56.083 56.287 0.040 0.000 1.161 74 K CB 0.506 33.028 32.500 0.037 0.000 0.804 74 K HN 0.238 nan 8.250 nan 0.000 0.486 75 P HA 0.030 nan 4.420 nan 0.000 0.256 75 P C -1.069 176.256 177.300 0.041 0.000 1.384 75 P CA -0.020 63.103 63.100 0.038 0.000 0.879 75 P CB 0.256 31.976 31.700 0.033 0.000 1.403 76 N N 1.172 119.897 118.700 0.042 0.000 2.455 76 N HA 0.287 5.029 4.740 0.003 0.000 0.280 76 N C -0.066 175.484 175.510 0.067 0.000 1.055 76 N CA -0.361 52.715 53.050 0.043 0.000 0.961 76 N CB 1.679 40.185 38.487 0.032 0.000 1.121 76 N HN 0.110 nan 8.380 nan 0.000 0.476 77 I N 1.214 121.826 120.570 0.069 0.000 2.377 77 I HA 0.224 4.396 4.170 0.003 0.000 0.293 77 I C 0.022 176.194 176.117 0.091 0.000 0.987 77 I CA -0.314 61.055 61.300 0.115 0.000 1.185 77 I CB 1.700 39.751 38.000 0.086 0.000 1.341 77 I HN 0.239 nan 8.210 nan 0.000 0.455 78 T N 4.640 119.274 114.554 0.133 0.000 2.840 78 T HA 0.296 4.648 4.350 0.003 0.000 0.287 78 T C -0.687 174.086 174.700 0.121 0.000 0.991 78 T CA -0.331 61.822 62.100 0.088 0.000 0.964 78 T CB 0.929 69.834 68.868 0.061 0.000 0.954 78 T HN 0.486 nan 8.240 nan 0.000 0.438 79 c N 3.826 122.457 118.600 0.052 0.000 2.347 79 c HA 0.310 4.882 4.570 0.003 0.000 0.353 79 c C 1.755 175.869 174.090 0.040 0.000 1.273 79 c CA -0.787 55.561 56.329 0.032 0.000 1.861 79 c CB -0.392 42.070 42.510 -0.081 0.000 2.420 79 c HN 0.849 nan 8.230 nan 0.000 0.542 80 N N 1.054 119.799 118.700 0.075 0.000 2.405 80 N HA -0.003 4.739 4.740 0.003 0.000 0.175 80 N C 0.027 175.564 175.510 0.045 0.000 1.051 80 N CA 0.405 53.489 53.050 0.056 0.000 0.899 80 N CB 0.103 38.629 38.487 0.064 0.000 1.000 80 N HN 0.724 nan 8.380 nan 0.000 0.451 81 D N 0.467 120.899 120.400 0.052 0.000 2.414 81 D HA 0.066 4.708 4.640 0.003 0.000 0.242 81 D C 0.549 176.865 176.300 0.027 0.000 1.129 81 D CA 0.723 54.751 54.000 0.046 0.000 0.885 81 D CB 1.815 42.654 40.800 0.065 0.000 1.198 81 D HN 0.049 nan 8.370 nan 0.000 0.437 82 T N 0.382 114.952 114.554 0.026 0.000 3.232 82 T HA -0.016 4.336 4.350 0.003 0.000 0.259 82 T C 1.970 176.683 174.700 0.021 0.000 0.987 82 T CA -0.027 62.084 62.100 0.019 0.000 1.096 82 T CB 0.165 69.042 68.868 0.015 0.000 1.131 82 T HN 0.192 nan 8.240 nan 0.000 0.445 83 S N 1.620 117.333 115.700 0.021 0.000 2.355 83 S HA -0.039 4.433 4.470 0.003 0.000 0.222 83 S C 0.958 175.571 174.600 0.021 0.000 1.031 83 S CA 0.757 58.968 58.200 0.019 0.000 0.993 83 S CB -0.296 62.914 63.200 0.016 0.000 0.859 83 S HN 0.412 nan 8.310 nan 0.000 0.453 84 D N 1.777 122.195 120.400 0.030 0.000 2.398 84 D HA 0.215 4.857 4.640 0.003 0.000 0.250 84 D C 0.641 176.965 176.300 0.040 0.000 1.287 84 D CA 0.059 54.080 54.000 0.034 0.000 0.992 84 D CB 0.472 41.300 40.800 0.047 0.000 1.071 84 D HN 0.035 nan 8.370 nan 0.000 0.514 85 S N 2.035 117.752 115.700 0.029 0.000 2.370 85 S HA -0.204 4.268 4.470 0.003 0.000 0.226 85 S C 2.095 176.732 174.600 0.062 0.000 1.033 85 S CA 0.988 59.210 58.200 0.038 0.000 1.011 85 S CB -0.255 62.950 63.200 0.008 0.000 0.852 85 S HN 0.814 nan 8.310 nan 0.000 0.457 86 c N 1.976 120.597 118.600 0.035 0.000 2.432 86 c HA 0.008 4.580 4.570 0.003 0.000 0.277 86 c C 2.930 177.087 174.090 0.111 0.000 1.249 86 c CA 0.894 57.250 56.329 0.045 0.000 1.725 86 c CB -1.531 40.983 42.510 0.007 0.000 2.028 86 c HN 0.569 nan 8.230 nan 0.000 0.477 87 A N 2.026 124.909 122.820 0.105 0.000 1.865 87 A HA -0.228 4.094 4.320 0.003 0.000 0.217 87 A C 2.398 180.028 177.584 0.075 0.000 1.191 87 A CA 2.142 54.270 52.037 0.152 0.000 0.623 87 A CB -0.930 18.162 19.000 0.153 0.000 0.826 87 A HN 0.841 nan 8.150 nan 0.000 0.444 88 R N -1.728 118.806 120.500 0.056 0.000 2.081 88 R HA -0.150 4.192 4.340 0.003 0.000 0.235 88 R C 2.029 178.315 176.300 -0.022 0.000 1.131 88 R CA 1.925 58.024 56.100 -0.000 0.000 0.960 88 R CB -0.750 29.565 30.300 0.024 0.000 0.856 88 R HN 0.434 nan 8.270 nan 0.000 0.436 89 F N 1.632 121.532 119.950 -0.084 0.000 2.102 89 F HA -0.048 4.481 4.527 0.003 0.000 0.298 89 F C 2.141 177.871 175.800 -0.117 0.000 1.105 89 F CA 1.485 59.432 58.000 -0.088 0.000 1.239 89 F CB -0.074 38.886 39.000 -0.067 0.000 0.991 89 F HN -0.081 nan 8.300 nan 0.000 0.474 90 I N -0.813 119.810 120.570 0.089 0.000 2.252 90 I HA -0.329 3.843 4.170 0.003 0.000 0.245 90 I C 2.736 178.677 176.117 -0.293 0.000 1.102 90 I CA 1.183 62.477 61.300 -0.011 0.000 1.385 90 I CB -0.645 37.431 38.000 0.127 0.000 1.064 90 I HN 0.379 nan 8.210 nan 0.000 0.414 91 c N 0.997 119.233 118.600 -0.606 0.000 2.425 91 c HA -0.215 4.357 4.570 0.003 0.000 0.277 91 c C 2.506 176.279 174.090 -0.528 0.000 1.280 91 c CA 1.758 57.449 56.329 -1.064 0.000 1.744 91 c CB -0.963 40.962 42.510 -0.974 0.000 1.989 91 c HN 0.547 nan 8.230 nan 0.000 0.491 92 D N -0.567 119.596 120.400 -0.396 0.000 2.117 92 D HA -0.113 4.529 4.640 0.003 0.000 0.198 92 D C 2.176 178.274 176.300 -0.337 0.000 0.982 92 D CA 1.761 55.561 54.000 -0.334 0.000 0.828 92 D CB -0.312 40.282 40.800 -0.345 0.000 0.967 92 D HN 0.567 nan 8.370 nan 0.000 0.464 93 c N 0.577 118.939 118.600 -0.397 0.000 2.388 93 c HA -0.140 4.432 4.570 0.003 0.000 0.277 93 c C 2.269 176.241 174.090 -0.196 0.000 1.210 93 c CA 1.020 57.160 56.329 -0.316 0.000 1.743 93 c CB -0.974 41.384 42.510 -0.254 0.000 2.047 93 c HN 0.451 nan 8.230 nan 0.000 0.458 94 D N -0.125 120.156 120.400 -0.198 0.000 2.117 94 D HA -0.131 4.511 4.640 0.003 0.000 0.197 94 D C 2.269 178.491 176.300 -0.129 0.000 0.987 94 D CA 1.067 54.915 54.000 -0.253 0.000 0.829 94 D CB -0.569 40.202 40.800 -0.049 0.000 0.961 94 D HN 0.513 nan 8.370 nan 0.000 0.460 95 R N 0.325 120.723 120.500 -0.171 0.000 2.081 95 R HA -0.109 4.233 4.340 0.003 0.000 0.235 95 R C 1.980 178.192 176.300 -0.146 0.000 1.131 95 R CA 1.669 57.686 56.100 -0.139 0.000 0.960 95 R CB -0.287 29.924 30.300 -0.149 0.000 0.856 95 R HN 0.051 nan 8.270 nan 0.000 0.436 96 T N 0.696 115.147 114.554 -0.172 0.000 2.684 96 T HA -0.138 4.214 4.350 0.003 0.000 0.267 96 T C 1.820 176.392 174.700 -0.214 0.000 1.036 96 T CA 1.501 63.503 62.100 -0.164 0.000 1.148 96 T CB -0.344 68.427 68.868 -0.162 0.000 0.863 96 T HN 0.491 nan 8.240 nan 0.000 0.436 97 A N 1.466 124.108 122.820 -0.297 0.000 1.877 97 A HA 0.151 4.473 4.320 0.003 0.000 0.216 97 A C 2.672 179.745 177.584 -0.852 0.000 1.186 97 A CA 1.898 53.575 52.037 -0.602 0.000 0.620 97 A CB -1.203 17.330 19.000 -0.778 0.000 0.822 97 A HN 0.506 nan 8.150 nan 0.000 0.443 98 A N -0.064 122.490 122.820 -0.443 0.000 1.883 98 A HA -0.137 4.185 4.320 0.003 0.000 0.217 98 A C 2.130 179.597 177.584 -0.195 0.000 1.186 98 A CA 1.718 53.560 52.037 -0.324 0.000 0.624 98 A CB -0.647 18.285 19.000 -0.114 0.000 0.822 98 A HN 0.514 nan 8.150 nan 0.000 0.444 99 I N -1.270 119.214 120.570 -0.144 0.000 2.252 99 I HA -0.249 3.923 4.170 0.003 0.000 0.245 99 I C 2.657 178.751 176.117 -0.037 0.000 1.102 99 I CA 0.994 62.255 61.300 -0.064 0.000 1.385 99 I CB -0.431 37.537 38.000 -0.053 0.000 1.064 99 I HN 0.536 nan 8.210 nan 0.000 0.414 100 c N 0.900 119.451 118.600 -0.081 0.000 2.413 100 c HA -0.214 4.358 4.570 0.003 0.000 0.276 100 c C 2.857 177.036 174.090 0.148 0.000 1.236 100 c CA 0.732 57.066 56.329 0.009 0.000 1.735 100 c CB -0.995 41.503 42.510 -0.020 0.000 2.031 100 c HN 0.422 nan 8.230 nan 0.000 0.474 101 F N 1.829 121.708 119.950 -0.118 0.000 2.095 101 F HA -0.078 4.450 4.527 0.003 0.000 0.298 101 F C 2.670 178.457 175.800 -0.022 0.000 1.104 101 F CA 1.362 59.253 58.000 -0.182 0.000 1.232 101 F CB -1.774 36.928 39.000 -0.497 0.000 0.987 101 F HN 0.319 nan 8.300 nan 0.000 0.475 102 A N -0.560 122.375 122.820 0.191 0.000 1.908 102 A HA -0.165 4.157 4.320 0.003 0.000 0.218 102 A C 2.397 180.045 177.584 0.107 0.000 1.181 102 A CA 2.119 54.239 52.037 0.137 0.000 0.627 102 A CB -0.988 18.062 19.000 0.084 0.000 0.818 102 A HN 0.346 nan 8.150 nan 0.000 0.445 103 S N -0.615 115.138 115.700 0.089 0.000 2.496 103 S HA 0.401 4.873 4.470 0.003 0.000 0.224 103 S C 1.007 175.654 174.600 0.079 0.000 0.996 103 S CA 0.307 58.549 58.200 0.070 0.000 0.927 103 S CB -0.251 62.978 63.200 0.049 0.000 0.774 103 S HN 0.755 nan 8.310 nan 0.000 0.524 104 A N 2.856 125.737 122.820 0.103 0.000 2.322 104 A HA 0.593 4.915 4.320 0.003 0.000 0.269 104 A C -2.520 175.126 177.584 0.105 0.000 1.094 104 A CA -1.490 50.605 52.037 0.096 0.000 0.807 104 A CB -0.105 18.953 19.000 0.098 0.000 1.047 104 A HN 0.097 nan 8.150 nan 0.000 0.487 105 P HA 0.228 nan 4.420 nan 0.000 0.277 105 P C -1.302 176.084 177.300 0.142 0.000 1.240 105 P CA 0.107 63.274 63.100 0.112 0.000 0.798 105 P CB 0.306 32.060 31.700 0.090 0.000 0.979 106 Y N 2.131 122.444 120.300 0.022 0.000 2.417 106 Y HA 0.286 4.838 4.550 0.003 0.000 0.336 106 Y C -0.138 175.837 175.900 0.125 0.000 0.961 106 Y CA -0.556 57.550 58.100 0.010 0.000 1.215 106 Y CB 0.428 38.849 38.460 -0.064 0.000 1.120 106 Y HN 0.223 nan 8.280 nan 0.000 0.499 107 N N 8.351 127.127 118.700 0.126 0.000 2.469 107 N HA 0.120 4.862 4.740 0.003 0.000 0.239 107 N C 1.391 176.910 175.510 0.015 0.000 1.053 107 N CA -0.010 53.099 53.050 0.099 0.000 0.937 107 N CB 0.981 39.511 38.487 0.072 0.000 1.163 107 N HN 0.891 nan 8.380 nan 0.000 0.509 108 I N -0.277 120.346 120.570 0.088 0.000 2.657 108 I HA -0.261 3.911 4.170 0.003 0.000 0.261 108 I C 0.719 176.809 176.117 -0.045 0.000 1.212 108 I CA 1.245 62.586 61.300 0.069 0.000 1.453 108 I CB -0.311 37.765 38.000 0.127 0.000 1.092 108 I HN 0.125 nan 8.210 nan 0.000 0.452 109 N N 1.650 120.316 118.700 -0.056 0.000 2.381 109 N HA -0.121 4.621 4.740 0.003 0.000 0.182 109 N C 1.053 176.464 175.510 -0.166 0.000 1.025 109 N CA 1.023 54.025 53.050 -0.081 0.000 0.888 109 N CB -0.376 38.081 38.487 -0.050 0.000 0.965 109 N HN 0.436 nan 8.380 nan 0.000 0.438 110 N N 0.265 118.790 118.700 -0.292 0.000 2.235 110 N HA 0.174 4.916 4.740 0.003 0.000 0.209 110 N C -0.523 174.536 175.510 -0.751 0.000 1.122 110 N CA 0.012 52.754 53.050 -0.514 0.000 0.845 110 N CB 0.616 38.742 38.487 -0.603 0.000 1.004 110 N HN 0.289 nan 8.380 nan 0.000 0.499 111 I N 1.160 121.438 120.570 -0.486 0.000 2.395 111 I HA 0.141 4.313 4.170 0.003 0.000 0.289 111 I C 0.508 176.503 176.117 -0.204 0.000 1.023 111 I CA -0.237 60.866 61.300 -0.328 0.000 1.350 111 I CB 0.402 38.337 38.000 -0.108 0.000 1.409 111 I HN -0.016 nan 8.210 nan 0.000 0.507 112 M N 7.330 126.835 119.600 -0.159 0.000 3.105 112 M HA -0.162 4.320 4.480 0.003 0.000 0.177 112 M C 0.186 176.420 176.300 -0.109 0.000 1.237 112 M CA 0.533 55.772 55.300 -0.102 0.000 0.784 112 M CB -1.221 31.338 32.600 -0.068 0.000 1.264 112 M HN 0.757 nan 8.290 nan 0.000 0.715 113 I N -3.288 117.209 120.570 -0.122 0.000 4.670 113 I HA 0.155 4.327 4.170 0.003 0.000 0.339 113 I C 1.630 177.696 176.117 -0.084 0.000 1.310 113 I CA 0.383 61.619 61.300 -0.106 0.000 1.288 113 I CB 0.489 38.408 38.000 -0.135 0.000 1.427 113 I HN 0.420 nan 8.210 nan 0.000 0.494 114 S N 2.404 118.055 115.700 -0.082 0.000 2.440 114 S HA -0.052 4.420 4.470 0.003 0.000 0.240 114 S C 1.753 176.321 174.600 -0.054 0.000 1.014 114 S CA 1.213 59.370 58.200 -0.072 0.000 0.980 114 S CB -0.377 62.788 63.200 -0.060 0.000 0.775 114 S HN 0.627 nan 8.310 nan 0.000 0.499 115 A N 1.046 123.840 122.820 -0.044 0.000 2.348 115 A HA 0.529 4.851 4.320 0.003 0.000 0.224 115 A C 1.121 178.686 177.584 -0.031 0.000 1.227 115 A CA 0.170 52.188 52.037 -0.032 0.000 0.885 115 A CB -0.143 18.842 19.000 -0.024 0.000 0.933 115 A HN 0.659 nan 8.150 nan 0.000 0.506 116 S N -0.964 114.713 115.700 -0.039 0.000 2.707 116 S HA 0.304 4.777 4.470 0.003 0.000 0.276 116 S C 1.418 176.000 174.600 -0.030 0.000 1.179 116 S CA 0.456 58.635 58.200 -0.035 0.000 0.992 116 S CB 0.628 63.802 63.200 -0.044 0.000 1.030 116 S HN 0.620 nan 8.310 nan 0.000 0.554 117 T N -0.378 114.161 114.554 -0.025 0.000 2.778 117 T HA -0.164 4.188 4.350 0.003 0.000 0.269 117 T C 1.858 176.546 174.700 -0.020 0.000 1.050 117 T CA 1.863 63.952 62.100 -0.019 0.000 1.137 117 T CB -1.356 67.502 68.868 -0.016 0.000 0.860 117 T HN 0.536 nan 8.240 nan 0.000 0.468 118 S N 0.807 116.491 115.700 -0.028 0.000 2.380 118 S HA -0.130 4.342 4.470 0.003 0.000 0.229 118 S C 1.926 176.514 174.600 -0.020 0.000 1.043 118 S CA 1.423 59.607 58.200 -0.027 0.000 1.038 118 S CB -0.716 62.457 63.200 -0.045 0.000 0.872 118 S HN 0.745 nan 8.310 nan 0.000 0.456 119 c N 1.839 120.420 118.600 -0.031 0.000 2.693 119 c HA 0.317 4.889 4.570 0.003 0.000 0.286 119 c C 1.154 175.231 174.090 -0.022 0.000 1.277 119 c CA -0.840 55.468 56.329 -0.036 0.000 1.705 119 c CB -1.357 41.107 42.510 -0.076 0.000 1.879 119 c HN 0.431 nan 8.230 nan 0.000 0.607 120 Q N 0.000 119.794 119.800 -0.011 0.000 2.315 120 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 120 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 120 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481