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 1g2x_1_A DATA FIRST_RESID 1 DATA SEQUENCE NLQQFKNMIQ cAGXTXRTWT AYINYGcYcG KGGSGTPVDK LDRccYTHDH DATA SEQUENCE cYNQADSIPG cNPNIKTYSY TcTQPNITcT RTADAcAKFL cDcDRTAAIc DATA SEQUENCE FASAPYNINN IMISASNScQ 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 52.992 53.050 -0.096 0.000 0.885 1 N CB 0.000 38.372 38.487 -0.192 0.000 1.341 2 L N 2.367 123.634 121.223 0.075 0.000 2.079 2 L HA -0.008 4.312 4.340 -0.034 0.000 0.210 2 L C 2.276 179.162 176.870 0.028 0.000 1.081 2 L CA 1.970 56.896 54.840 0.145 0.000 0.752 2 L CB -0.412 41.713 42.059 0.109 0.000 0.896 2 L HN 0.721 nan 8.230 nan 0.000 0.433 3 Q N -0.830 118.940 119.800 -0.050 0.000 2.224 3 Q HA -0.200 4.119 4.340 -0.034 0.000 0.203 3 Q C 2.016 177.985 176.000 -0.052 0.000 0.970 3 Q CA 1.417 57.160 55.803 -0.100 0.000 0.865 3 Q CB 0.121 28.813 28.738 -0.078 0.000 0.922 3 Q HN 0.689 nan 8.270 nan 0.000 0.445 4 Q N -1.165 118.619 119.800 -0.026 0.000 2.212 4 Q HA -0.077 4.243 4.340 -0.034 0.000 0.199 4 Q C 1.742 177.744 176.000 0.003 0.000 0.950 4 Q CA 0.666 56.455 55.803 -0.024 0.000 0.863 4 Q CB -0.053 28.544 28.738 -0.235 0.000 0.944 4 Q HN 0.253 nan 8.270 nan 0.000 0.465 5 F N 2.151 122.068 119.950 -0.053 0.000 2.146 5 F HA -0.090 4.416 4.527 -0.036 0.000 0.298 5 F C 1.714 177.474 175.800 -0.066 0.000 1.096 5 F CA 1.289 59.266 58.000 -0.038 0.000 1.275 5 F CB -0.010 39.022 39.000 0.054 0.000 1.008 5 F HN -0.168 nan 8.300 nan 0.000 0.480 6 K N 0.268 120.526 120.400 -0.237 0.000 2.032 6 K HA -0.223 4.077 4.320 -0.034 0.000 0.209 6 K C 1.843 178.360 176.600 -0.139 0.000 1.048 6 K CA 2.100 58.187 56.287 -0.333 0.000 0.927 6 K CB -0.489 31.688 32.500 -0.539 0.000 0.712 6 K HN 0.354 nan 8.250 nan 0.000 0.441 7 N N 0.336 119.004 118.700 -0.054 0.000 2.244 7 N HA -0.077 4.643 4.740 -0.034 0.000 0.183 7 N C 1.816 177.354 175.510 0.048 0.000 1.016 7 N CA 0.940 54.021 53.050 0.052 0.000 0.866 7 N CB 0.030 38.604 38.487 0.145 0.000 0.980 7 N HN 0.120 nan 8.380 nan 0.000 0.430 8 M N 0.318 119.899 119.600 -0.033 0.000 2.108 8 M HA -0.163 4.297 4.480 -0.034 0.000 0.261 8 M C 1.867 178.134 176.300 -0.056 0.000 1.066 8 M CA 1.367 56.640 55.300 -0.044 0.000 1.107 8 M CB -0.362 32.181 32.600 -0.094 0.000 1.356 8 M HN 0.209 nan 8.290 nan 0.000 0.406 9 I N 0.506 120.981 120.570 -0.159 0.000 2.151 9 I HA -0.371 3.779 4.170 -0.034 0.000 0.243 9 I C 2.606 178.741 176.117 0.030 0.000 1.080 9 I CA 1.889 63.123 61.300 -0.110 0.000 1.339 9 I CB -0.533 37.381 38.000 -0.144 0.000 1.039 9 I HN 0.470 nan 8.210 nan 0.000 0.409 10 Q N -0.196 119.640 119.800 0.061 0.000 2.435 10 Q HA -0.143 4.177 4.340 -0.034 0.000 0.207 10 Q C 2.345 178.385 176.000 0.066 0.000 0.956 10 Q CA 1.119 56.969 55.803 0.079 0.000 0.917 10 Q CB -0.508 28.288 28.738 0.096 0.000 0.997 10 Q HN 0.593 nan 8.270 nan 0.000 0.497 11 c N 0.631 119.270 118.600 0.065 0.000 2.489 11 c HA 0.171 4.720 4.570 -0.034 0.000 0.279 11 c C 2.752 176.876 174.090 0.057 0.000 1.266 11 c CA 1.217 57.590 56.329 0.074 0.000 1.707 11 c CB -0.859 41.716 42.510 0.109 0.000 2.059 11 c HN 0.679 nan 8.230 nan 0.000 0.481 12 A N -0.387 122.459 122.820 0.045 0.000 2.072 12 A HA 0.479 4.779 4.320 -0.034 0.000 0.216 12 A C 1.255 178.867 177.584 0.047 0.000 1.156 12 A CA 1.206 53.265 52.037 0.037 0.000 0.701 12 A CB -0.697 18.313 19.000 0.017 0.000 0.816 12 A HN 0.746 nan 8.150 nan 0.000 0.458 18 T N -1.665 112.875 114.554 -0.022 0.000 2.770 18 T HA 0.189 4.519 4.350 -0.034 0.000 0.281 18 T C 1.414 176.196 174.700 0.136 0.000 0.981 18 T CA -0.533 61.599 62.100 0.054 0.000 0.955 18 T CB 0.449 69.282 68.868 -0.059 0.000 1.060 18 T HN 0.799 nan 8.240 nan 0.000 0.531 19 W N 0.346 121.698 121.300 0.087 0.000 2.402 19 W HA -0.118 4.522 4.660 -0.033 0.000 0.286 19 W C 1.595 178.196 176.519 0.137 0.000 1.221 19 W CA 1.603 59.029 57.345 0.136 0.000 1.257 19 W CB -2.165 27.294 29.460 -0.003 0.000 1.120 19 W HN 0.831 nan 8.180 nan 0.000 0.551 20 T N -0.204 113.770 114.554 -0.967 0.000 2.881 20 T HA -0.029 4.301 4.350 -0.034 0.000 0.270 20 T C 2.140 176.605 174.700 -0.392 0.000 1.068 20 T CA 1.992 63.554 62.100 -0.897 0.000 1.131 20 T CB -0.797 67.520 68.868 -0.918 0.000 0.871 20 T HN 0.178 nan 8.240 nan 0.000 0.479 21 A N 0.586 123.181 122.820 -0.376 0.000 2.024 21 A HA 0.019 4.319 4.320 -0.034 0.000 0.220 21 A C 1.888 179.222 177.584 -0.415 0.000 1.164 21 A CA 1.166 52.922 52.037 -0.469 0.000 0.643 21 A CB -0.918 17.607 19.000 -0.792 0.000 0.806 21 A HN 0.728 nan 8.150 nan 0.000 0.451 22 Y N -0.897 119.398 120.300 -0.009 0.000 2.478 22 Y HA 0.244 4.773 4.550 -0.034 0.000 0.261 22 Y C 1.855 177.805 175.900 0.084 0.000 1.127 22 Y CA -0.168 57.933 58.100 0.001 0.000 1.288 22 Y CB -0.257 38.099 38.460 -0.174 0.000 1.084 22 Y HN 0.171 nan 8.280 nan 0.000 0.530 23 I N 1.085 121.767 120.570 0.186 0.000 2.300 23 I HA -0.345 3.804 4.170 -0.034 0.000 0.252 23 I C 0.593 176.791 176.117 0.136 0.000 1.119 23 I CA 1.856 63.264 61.300 0.179 0.000 1.384 23 I CB -0.389 37.675 38.000 0.107 0.000 1.062 23 I HN 0.424 nan 8.210 nan 0.000 0.426 24 N N -1.092 117.673 118.700 0.107 0.000 2.480 24 N HA 0.043 4.763 4.740 -0.034 0.000 0.281 24 N C -0.585 174.972 175.510 0.077 0.000 1.381 24 N CA -0.483 52.610 53.050 0.072 0.000 0.903 24 N CB -0.220 38.285 38.487 0.029 0.000 1.274 24 N HN 0.231 nan 8.380 nan 0.000 0.505 25 Y N 1.002 121.295 120.300 -0.012 0.000 2.341 25 Y HA 0.555 5.086 4.550 -0.032 0.000 0.337 25 Y C 1.322 177.204 175.900 -0.030 0.000 1.014 25 Y CA 0.514 58.573 58.100 -0.067 0.000 1.111 25 Y CB 0.934 39.321 38.460 -0.122 0.000 1.194 25 Y HN 0.423 nan 8.280 nan 0.000 0.462 26 G N 2.859 111.346 108.800 -0.523 0.000 2.582 26 G HA2 -0.349 3.591 3.960 -0.034 0.000 0.300 26 G HA3 -0.349 3.591 3.960 -0.034 0.000 0.300 26 G C 0.825 175.684 174.900 -0.070 0.000 1.300 26 G CA 0.212 45.151 45.100 -0.268 0.000 0.959 26 G HN 0.876 nan 8.290 nan 0.000 0.548 27 c N -1.746 116.871 118.600 0.027 0.000 2.590 27 c HA 0.370 4.920 4.570 -0.034 0.000 0.272 27 c C 2.018 175.961 174.090 -0.246 0.000 1.338 27 c CA 1.360 57.646 56.329 -0.072 0.000 1.746 27 c CB -1.031 41.477 42.510 -0.002 0.000 2.020 27 c HN 0.507 nan 8.230 nan 0.000 0.531 28 Y N -0.990 119.388 120.300 0.129 0.000 2.426 28 Y HA 0.271 4.800 4.550 -0.034 0.000 0.249 28 Y C 1.376 177.382 175.900 0.176 0.000 1.103 28 Y CA -0.582 57.617 58.100 0.165 0.000 1.256 28 Y CB -0.334 38.272 38.460 0.244 0.000 1.208 28 Y HN 0.119 nan 8.280 nan 0.000 0.519 29 c N 2.070 120.851 118.600 0.302 0.000 2.576 29 c HA 0.618 5.168 4.570 -0.034 0.000 0.401 29 c C 1.193 175.415 174.090 0.220 0.000 1.314 29 c CA 0.385 56.882 56.329 0.279 0.000 1.855 29 c CB -0.872 41.812 42.510 0.290 0.000 2.537 29 c HN 0.824 nan 8.230 nan 0.000 0.578 30 G N 3.305 112.245 108.800 0.233 0.000 2.549 30 G HA2 0.001 3.941 3.960 -0.034 0.000 0.404 30 G HA3 0.001 3.941 3.960 -0.034 0.000 0.404 30 G C -0.735 174.257 174.900 0.153 0.000 1.292 30 G CA -0.538 44.679 45.100 0.195 0.000 0.935 30 G HN 0.854 nan 8.290 nan 0.000 0.512 31 K N 0.789 121.261 120.400 0.121 0.000 2.414 31 K HA 0.549 4.849 4.320 -0.034 0.000 0.272 31 K C 1.402 178.029 176.600 0.044 0.000 0.993 31 K CA 2.133 58.473 56.287 0.088 0.000 0.964 31 K CB 0.224 32.769 32.500 0.075 0.000 0.925 31 K HN 2.583 nan 8.250 nan 0.000 0.487 32 G N 1.019 109.837 108.800 0.030 0.000 2.641 32 G HA2 0.165 4.105 3.960 -0.034 0.000 0.254 32 G HA3 0.165 4.105 3.960 -0.034 0.000 0.254 32 G C 0.137 174.990 174.900 -0.079 0.000 1.315 32 G CA -0.294 44.797 45.100 -0.016 0.000 0.907 32 G HN 1.484 nan 8.290 nan 0.000 0.572 33 G N -2.484 106.186 108.800 -0.217 0.000 2.341 33 G HA2 0.692 4.631 3.960 -0.034 0.000 0.300 33 G HA3 0.692 4.631 3.960 -0.034 0.000 0.300 33 G C -0.864 173.662 174.900 -0.623 0.000 1.706 33 G CA 0.855 45.522 45.100 -0.722 0.000 0.916 33 G HN 1.780 nan 8.290 nan 0.000 0.716 34 S N -0.414 114.849 115.700 -0.728 0.000 2.588 34 S HA 0.969 5.419 4.470 -0.034 0.000 0.275 34 S C 0.655 175.243 174.600 -0.020 0.000 1.130 34 S CA 0.609 58.696 58.200 -0.189 0.000 0.855 34 S CB 1.596 64.733 63.200 -0.104 0.000 1.116 34 S HN 2.658 nan 8.310 nan 0.000 0.472 35 G N 1.376 110.268 108.800 0.153 0.000 2.601 35 G HA2 -0.185 3.755 3.960 -0.034 0.000 0.252 35 G HA3 -0.185 3.755 3.960 -0.034 0.000 0.252 35 G C -0.393 174.677 174.900 0.283 0.000 1.294 35 G CA -0.177 45.024 45.100 0.168 0.000 0.912 35 G HN 0.908 nan 8.290 nan 0.000 0.574 36 T N 3.554 118.203 114.554 0.159 0.000 2.856 36 T HA 0.568 4.898 4.350 -0.034 0.000 0.292 36 T C -2.134 172.636 174.700 0.117 0.000 0.980 36 T CA -0.335 61.808 62.100 0.072 0.000 1.091 36 T CB 1.566 70.437 68.868 0.005 0.000 0.936 36 T HN 0.481 nan 8.240 nan 0.000 0.503 37 P HA 0.064 nan 4.420 nan 0.000 0.271 37 P C 1.122 178.445 177.300 0.038 0.000 1.216 37 P CA -0.356 62.778 63.100 0.056 0.000 0.771 37 P CB 0.520 32.125 31.700 -0.159 0.000 0.864 38 V N -0.355 119.602 119.914 0.071 0.000 2.719 38 V HA 0.007 4.107 4.120 -0.034 0.000 0.252 38 V C 0.511 176.625 176.094 0.033 0.000 1.065 38 V CA 1.526 63.843 62.300 0.027 0.000 1.086 38 V CB -1.059 30.756 31.823 -0.013 0.000 0.700 38 V HN 0.565 nan 8.190 nan 0.000 0.467 39 D N -1.858 118.586 120.400 0.074 0.000 2.759 39 D HA 0.195 4.815 4.640 -0.034 0.000 0.321 39 D C 0.822 177.173 176.300 0.084 0.000 1.267 39 D CA -0.453 53.594 54.000 0.077 0.000 0.933 39 D CB 1.357 42.221 40.800 0.108 0.000 1.431 39 D HN -0.107 nan 8.370 nan 0.000 0.504 40 K N -0.981 119.462 120.400 0.073 0.000 2.103 40 K HA -0.119 4.181 4.320 -0.034 0.000 0.207 40 K C 1.908 178.569 176.600 0.102 0.000 1.048 40 K CA 1.021 57.351 56.287 0.072 0.000 0.930 40 K CB -0.184 32.353 32.500 0.062 0.000 0.716 40 K HN 0.307 nan 8.250 nan 0.000 0.444 41 L N 1.683 122.960 121.223 0.091 0.000 2.017 41 L HA -0.163 4.157 4.340 -0.034 0.000 0.208 41 L C 1.800 178.750 176.870 0.133 0.000 1.073 41 L CA 2.028 56.897 54.840 0.048 0.000 0.745 41 L CB -0.755 41.179 42.059 -0.207 0.000 0.894 41 L HN 0.186 nan 8.230 nan 0.000 0.432 42 D N -0.677 119.858 120.400 0.224 0.000 2.182 42 D HA -0.183 4.436 4.640 -0.034 0.000 0.201 42 D C 2.320 178.761 176.300 0.237 0.000 0.986 42 D CA 0.995 55.170 54.000 0.291 0.000 0.847 42 D CB 0.060 41.031 40.800 0.285 0.000 0.942 42 D HN 0.304 nan 8.370 nan 0.000 0.467 43 R N -0.531 120.059 120.500 0.150 0.000 2.075 43 R HA -0.078 4.242 4.340 -0.034 0.000 0.232 43 R C 2.588 179.020 176.300 0.219 0.000 1.126 43 R CA 1.156 57.322 56.100 0.110 0.000 0.963 43 R CB -0.544 29.781 30.300 0.043 0.000 0.858 43 R HN 0.294 nan 8.270 nan 0.000 0.435 44 c N -0.097 118.647 118.600 0.241 0.000 2.393 44 c HA -0.196 4.354 4.570 -0.034 0.000 0.276 44 c C 2.933 177.244 174.090 0.368 0.000 1.215 44 c CA 0.454 56.961 56.329 0.296 0.000 1.743 44 c CB -0.941 41.856 42.510 0.478 0.000 2.044 44 c HN 0.624 nan 8.230 nan 0.000 0.464 45 c N -0.852 118.031 118.600 0.472 0.000 2.425 45 c HA -0.132 4.418 4.570 -0.034 0.000 0.277 45 c C 2.534 176.830 174.090 0.343 0.000 1.280 45 c CA 1.084 57.685 56.329 0.453 0.000 1.744 45 c CB -1.672 41.085 42.510 0.412 0.000 1.989 45 c HN 0.729 nan 8.230 nan 0.000 0.491 46 Y N 2.014 122.399 120.300 0.142 0.000 2.181 46 Y HA -0.210 4.320 4.550 -0.034 0.000 0.288 46 Y C 2.543 178.491 175.900 0.080 0.000 1.146 46 Y CA 2.258 60.340 58.100 -0.030 0.000 1.164 46 Y CB -0.670 37.602 38.460 -0.313 0.000 0.982 46 Y HN 0.246 nan 8.280 nan 0.000 0.515 47 T N -0.083 114.574 114.554 0.171 0.000 2.643 47 T HA -0.240 4.090 4.350 -0.034 0.000 0.264 47 T C 1.826 176.517 174.700 -0.016 0.000 1.045 47 T CA 1.654 63.792 62.100 0.064 0.000 1.155 47 T CB -0.736 68.186 68.868 0.090 0.000 0.863 47 T HN 0.579 nan 8.240 nan 0.000 0.420 48 H N 0.917 119.923 119.070 -0.106 0.000 2.353 48 H HA -0.165 4.370 4.556 -0.034 0.000 0.298 48 H C 2.215 177.377 175.328 -0.276 0.000 1.103 48 H CA 2.110 58.003 56.048 -0.259 0.000 1.293 48 H CB -0.320 29.228 29.762 -0.357 0.000 1.372 48 H HN 0.283 nan 8.280 nan 0.000 0.501 49 D N -0.411 119.885 120.400 -0.174 0.000 2.123 49 D HA -0.155 4.465 4.640 -0.034 0.000 0.196 49 D C 1.995 178.145 176.300 -0.250 0.000 0.992 49 D CA 1.456 55.327 54.000 -0.215 0.000 0.833 49 D CB -0.372 40.382 40.800 -0.077 0.000 0.954 49 D HN 0.528 nan 8.370 nan 0.000 0.455 50 H N -1.576 117.356 119.070 -0.230 0.000 2.502 50 H HA 0.067 4.603 4.556 -0.034 0.000 0.283 50 H C 2.136 177.415 175.328 -0.081 0.000 1.015 50 H CA 0.846 56.785 56.048 -0.182 0.000 1.298 50 H CB 0.011 29.608 29.762 -0.276 0.000 1.411 50 H HN 0.222 nan 8.280 nan 0.000 0.556 51 c N -0.071 118.523 118.600 -0.010 0.000 2.466 51 c HA -0.153 4.397 4.570 -0.034 0.000 0.278 51 c C 2.211 176.418 174.090 0.194 0.000 1.288 51 c CA 0.566 56.912 56.329 0.029 0.000 1.722 51 c CB -0.953 41.448 42.510 -0.182 0.000 2.017 51 c HN 0.561 nan 8.230 nan 0.000 0.488 52 Y N 1.563 121.735 120.300 -0.213 0.000 2.181 52 Y HA -0.116 4.412 4.550 -0.035 0.000 0.288 52 Y C 2.410 178.281 175.900 -0.049 0.000 1.146 52 Y CA 2.015 60.025 58.100 -0.150 0.000 1.164 52 Y CB -1.199 37.115 38.460 -0.243 0.000 0.982 52 Y HN 0.465 nan 8.280 nan 0.000 0.515 53 N N 0.292 119.056 118.700 0.107 0.000 2.104 53 N HA -0.193 4.526 4.740 -0.034 0.000 0.190 53 N C 1.591 177.127 175.510 0.044 0.000 1.024 53 N CA 1.735 54.814 53.050 0.049 0.000 0.853 53 N CB -0.233 38.262 38.487 0.013 0.000 1.008 53 N HN 0.419 nan 8.380 nan 0.000 0.424 54 Q N -0.838 119.018 119.800 0.093 0.000 2.230 54 Q HA 0.073 4.393 4.340 -0.034 0.000 0.202 54 Q C 1.986 177.923 176.000 -0.104 0.000 0.963 54 Q CA 1.086 56.916 55.803 0.046 0.000 0.866 54 Q CB -0.104 28.739 28.738 0.175 0.000 0.931 54 Q HN 0.521 nan 8.270 nan 0.000 0.452 55 A N 1.238 124.059 122.820 0.002 0.000 1.933 55 A HA -0.226 4.073 4.320 -0.034 0.000 0.218 55 A C 1.379 178.860 177.584 -0.172 0.000 1.175 55 A CA 1.784 53.735 52.037 -0.143 0.000 0.628 55 A CB -0.420 18.598 19.000 0.031 0.000 0.814 55 A HN 0.248 nan 8.150 nan 0.000 0.444 56 D N -0.247 120.091 120.400 -0.105 0.000 2.221 56 D HA -0.067 4.553 4.640 -0.034 0.000 0.204 56 D C 1.750 177.987 176.300 -0.105 0.000 0.982 56 D CA 1.314 55.260 54.000 -0.090 0.000 0.857 56 D CB -0.084 40.683 40.800 -0.055 0.000 0.934 56 D HN 0.356 nan 8.370 nan 0.000 0.475 57 S N -0.446 115.173 115.700 -0.135 0.000 2.607 57 S HA 0.095 4.545 4.470 -0.034 0.000 0.224 57 S C 0.709 175.208 174.600 -0.168 0.000 0.969 57 S CA 0.115 58.233 58.200 -0.135 0.000 0.927 57 S CB 0.058 63.177 63.200 -0.135 0.000 0.772 57 S HN 0.229 nan 8.310 nan 0.000 0.533 58 I N 2.381 122.833 120.570 -0.197 0.000 2.377 58 I HA 0.304 4.454 4.170 -0.034 0.000 0.293 58 I C -2.599 173.448 176.117 -0.117 0.000 0.987 58 I CA -2.816 58.371 61.300 -0.187 0.000 1.185 58 I CB 1.459 39.307 38.000 -0.254 0.000 1.341 58 I HN -0.215 nan 8.210 nan 0.000 0.455 59 P HA 0.012 nan 4.420 nan 0.000 0.262 59 P C 0.589 177.857 177.300 -0.053 0.000 1.182 59 P CA 0.534 63.597 63.100 -0.062 0.000 0.761 59 P CB 0.405 32.075 31.700 -0.051 0.000 0.795 60 G N 2.374 111.147 108.800 -0.045 0.000 2.323 60 G HA2 -0.255 3.685 3.960 -0.034 0.000 0.292 60 G HA3 -0.255 3.685 3.960 -0.034 0.000 0.292 60 G C 0.009 174.886 174.900 -0.040 0.000 1.040 60 G CA -0.168 44.910 45.100 -0.036 0.000 0.942 60 G HN 0.737 nan 8.290 nan 0.000 0.506 61 c N 1.056 119.623 118.600 -0.055 0.000 2.316 61 c HA 0.687 5.237 4.570 -0.034 0.000 0.324 61 c C -0.059 173.985 174.090 -0.076 0.000 1.226 61 c CA -1.297 54.994 56.329 -0.063 0.000 1.450 61 c CB 0.769 43.227 42.510 -0.087 0.000 2.123 61 c HN 0.565 nan 8.230 nan 0.000 0.454 62 N N 6.167 124.821 118.700 -0.076 0.000 2.483 62 N HA 0.358 5.077 4.740 -0.034 0.000 0.267 62 N C -1.410 174.007 175.510 -0.154 0.000 0.998 62 N CA -1.739 51.253 53.050 -0.097 0.000 0.918 62 N CB 2.444 40.892 38.487 -0.065 0.000 1.215 62 N HN 0.386 nan 8.380 nan 0.000 0.500 63 P HA -0.180 nan 4.420 nan 0.000 0.217 63 P C 0.520 177.584 177.300 -0.392 0.000 1.151 63 P CA 1.403 64.150 63.100 -0.589 0.000 0.849 63 P CB 0.597 31.631 31.700 -1.110 0.000 0.787 64 N N 0.265 118.857 118.700 -0.181 0.000 2.207 64 N HA -0.026 4.694 4.740 -0.034 0.000 0.182 64 N C 2.021 177.508 175.510 -0.039 0.000 1.020 64 N CA 1.274 54.297 53.050 -0.045 0.000 0.858 64 N CB -0.414 38.078 38.487 0.009 0.000 0.991 64 N HN 0.376 nan 8.380 nan 0.000 0.427 65 I N -2.449 118.090 120.570 -0.051 0.000 3.783 65 I HA 0.206 4.356 4.170 -0.034 0.000 0.310 65 I C 0.487 176.575 176.117 -0.049 0.000 1.274 65 I CA -0.071 61.203 61.300 -0.043 0.000 1.294 65 I CB 0.007 37.988 38.000 -0.032 0.000 1.051 65 I HN -0.280 nan 8.210 nan 0.000 0.435 66 K N 3.589 123.959 120.400 -0.051 0.000 2.402 66 K HA 0.190 4.490 4.320 -0.034 0.000 0.285 66 K C -0.538 176.033 176.600 -0.048 0.000 1.054 66 K CA 0.338 56.609 56.287 -0.026 0.000 1.001 66 K CB 0.464 32.966 32.500 0.002 0.000 0.946 66 K HN 0.087 nan 8.250 nan 0.000 0.473 67 T N 6.083 120.601 114.554 -0.061 0.000 2.771 67 T HA 0.323 4.653 4.350 -0.034 0.000 0.291 67 T C -0.153 174.518 174.700 -0.048 0.000 0.954 67 T CA -0.292 61.722 62.100 -0.144 0.000 1.045 67 T CB 0.086 68.897 68.868 -0.095 0.000 0.917 67 T HN 0.407 nan 8.240 nan 0.000 0.484 68 Y N 0.177 120.525 120.300 0.079 0.000 2.732 68 Y HA 0.831 5.359 4.550 -0.036 0.000 0.327 68 Y C 0.109 176.091 175.900 0.137 0.000 1.162 68 Y CA -1.496 56.658 58.100 0.090 0.000 1.238 68 Y CB 0.816 39.326 38.460 0.083 0.000 1.443 68 Y HN 0.343 nan 8.280 nan 0.000 0.584 69 S N 0.572 116.545 115.700 0.455 0.000 2.478 69 S HA 0.558 5.008 4.470 -0.034 0.000 0.312 69 S C -1.594 173.259 174.600 0.421 0.000 1.094 69 S CA -0.732 57.653 58.200 0.308 0.000 1.081 69 S CB 0.331 63.622 63.200 0.152 0.000 1.007 69 S HN 0.699 nan 8.310 nan 0.000 0.475 70 Y N -0.368 120.056 120.300 0.205 0.000 2.638 70 Y HA 0.809 5.363 4.550 0.008 0.000 0.335 70 Y C -0.801 175.160 175.900 0.102 0.000 1.155 70 Y CA -0.922 57.275 58.100 0.160 0.000 1.046 70 Y CB 1.268 39.877 38.460 0.248 0.000 1.303 70 Y HN 0.466 nan 8.280 nan 0.000 0.460 71 T N 1.110 115.652 114.554 -0.020 0.000 2.909 71 T HA 0.511 4.841 4.350 -0.034 0.000 0.299 71 T C -1.905 172.828 174.700 0.056 0.000 1.073 71 T CA -0.533 61.487 62.100 -0.134 0.000 0.999 71 T CB 1.163 70.001 68.868 -0.049 0.000 1.098 71 T HN 1.114 nan 8.240 nan 0.000 0.477 72 c N 4.039 122.650 118.600 0.018 0.000 2.322 72 c HA 0.744 5.294 4.570 -0.034 0.000 0.324 72 c C 0.249 174.370 174.090 0.051 0.000 1.249 72 c CA -0.225 56.166 56.329 0.104 0.000 1.453 72 c CB -0.395 42.212 42.510 0.162 0.000 2.145 72 c HN 0.929 nan 8.230 nan 0.000 0.466 73 T N 5.673 120.257 114.554 0.051 0.000 3.375 73 T HA 0.170 4.500 4.350 -0.034 0.000 0.363 73 T C 0.037 174.760 174.700 0.038 0.000 1.837 73 T CA 0.207 62.326 62.100 0.033 0.000 1.445 73 T CB 0.028 68.912 68.868 0.025 0.000 1.089 73 T HN 0.883 nan 8.240 nan 0.000 0.722 74 Q N 3.799 123.624 119.800 0.042 0.000 2.757 74 Q HA -0.071 4.249 4.340 -0.034 0.000 0.366 74 Q C -1.249 174.770 176.000 0.032 0.000 1.083 74 Q CA -0.280 55.548 55.803 0.042 0.000 1.146 74 Q CB 0.662 29.424 28.738 0.039 0.000 1.060 74 Q HN 0.305 nan 8.270 nan 0.000 0.416 75 P HA 0.070 nan 4.420 nan 0.000 0.253 75 P C -1.005 176.319 177.300 0.041 0.000 1.459 75 P CA 0.104 63.227 63.100 0.037 0.000 0.908 75 P CB 0.334 32.053 31.700 0.032 0.000 1.470 76 N N 1.084 119.810 118.700 0.044 0.000 2.456 76 N HA 0.343 5.063 4.740 -0.034 0.000 0.288 76 N C -0.122 175.431 175.510 0.072 0.000 1.059 76 N CA -0.408 52.670 53.050 0.046 0.000 0.946 76 N CB 1.808 40.316 38.487 0.036 0.000 1.150 76 N HN 0.088 nan 8.380 nan 0.000 0.479 77 I N 1.022 121.637 120.570 0.074 0.000 2.433 77 I HA 0.235 4.385 4.170 -0.034 0.000 0.292 77 I C -0.200 175.976 176.117 0.098 0.000 1.001 77 I CA -0.394 60.978 61.300 0.121 0.000 1.119 77 I CB 1.942 39.997 38.000 0.091 0.000 1.289 77 I HN 0.218 nan 8.210 nan 0.000 0.438 78 T N 4.621 119.259 114.554 0.140 0.000 2.840 78 T HA 0.291 4.621 4.350 -0.034 0.000 0.287 78 T C -0.654 174.122 174.700 0.127 0.000 0.991 78 T CA -0.310 61.846 62.100 0.094 0.000 0.964 78 T CB 0.949 69.856 68.868 0.066 0.000 0.954 78 T HN 0.489 nan 8.240 nan 0.000 0.438 79 c N 3.472 122.110 118.600 0.064 0.000 2.325 79 c HA 0.323 4.873 4.570 -0.034 0.000 0.347 79 c C 2.015 176.136 174.090 0.051 0.000 1.263 79 c CA -0.408 55.951 56.329 0.051 0.000 1.806 79 c CB -0.163 42.309 42.510 -0.063 0.000 2.405 79 c HN 0.989 nan 8.230 nan 0.000 0.537 80 T N 1.584 116.188 114.554 0.083 0.000 3.054 80 T HA 0.018 4.347 4.350 -0.034 0.000 0.259 80 T C 1.048 175.778 174.700 0.050 0.000 1.092 80 T CA 0.415 62.551 62.100 0.060 0.000 1.121 80 T CB 0.005 68.911 68.868 0.064 0.000 0.912 80 T HN 0.558 nan 8.240 nan 0.000 0.489 81 R N 2.032 122.568 120.500 0.060 0.000 2.489 81 R HA 0.259 4.579 4.340 -0.034 0.000 0.287 81 R C 0.564 176.883 176.300 0.031 0.000 1.053 81 R CA 0.421 56.553 56.100 0.052 0.000 1.036 81 R CB 0.371 30.714 30.300 0.072 0.000 0.966 81 R HN 0.177 nan 8.270 nan 0.000 0.432 82 T N 0.531 115.103 114.554 0.029 0.000 3.176 82 T HA 0.065 4.394 4.350 -0.034 0.000 0.259 82 T C 1.616 176.330 174.700 0.022 0.000 0.978 82 T CA 0.586 62.699 62.100 0.022 0.000 1.050 82 T CB 0.198 69.077 68.868 0.017 0.000 1.136 82 T HN 0.601 nan 8.240 nan 0.000 0.465 83 A N 1.420 124.253 122.820 0.022 0.000 1.897 83 A HA 0.016 4.316 4.320 -0.034 0.000 0.215 83 A C 1.250 178.847 177.584 0.021 0.000 1.181 83 A CA 0.932 52.981 52.037 0.019 0.000 0.620 83 A CB -0.404 18.606 19.000 0.017 0.000 0.821 83 A HN 0.372 nan 8.150 nan 0.000 0.443 84 D N 0.372 120.790 120.400 0.030 0.000 2.435 84 D HA 0.448 5.068 4.640 -0.034 0.000 0.230 84 D C 1.257 177.581 176.300 0.040 0.000 1.215 84 D CA 0.537 54.558 54.000 0.035 0.000 0.947 84 D CB 0.912 41.742 40.800 0.049 0.000 1.048 84 D HN 0.213 nan 8.370 nan 0.000 0.512 85 A N 3.507 126.344 122.820 0.028 0.000 1.917 85 A HA -0.230 4.070 4.320 -0.034 0.000 0.219 85 A C 2.489 180.107 177.584 0.058 0.000 1.182 85 A CA 1.480 53.537 52.037 0.034 0.000 0.633 85 A CB -0.779 18.223 19.000 0.003 0.000 0.819 85 A HN 0.725 nan 8.150 nan 0.000 0.448 86 c N -0.859 117.762 118.600 0.035 0.000 2.453 86 c HA 0.156 4.706 4.570 -0.034 0.000 0.277 86 c C 3.142 177.296 174.090 0.107 0.000 1.262 86 c CA 1.219 57.576 56.329 0.047 0.000 1.718 86 c CB -1.359 41.156 42.510 0.008 0.000 2.031 86 c HN 0.703 nan 8.230 nan 0.000 0.480 87 A N 0.565 123.446 122.820 0.101 0.000 1.883 87 A HA -0.238 4.062 4.320 -0.034 0.000 0.217 87 A C 2.334 179.957 177.584 0.065 0.000 1.186 87 A CA 2.223 54.350 52.037 0.151 0.000 0.624 87 A CB -0.865 18.229 19.000 0.157 0.000 0.822 87 A HN 0.795 nan 8.150 nan 0.000 0.444 88 K N -1.632 118.798 120.400 0.051 0.000 2.026 88 K HA -0.177 4.123 4.320 -0.034 0.000 0.208 88 K C 1.869 178.456 176.600 -0.021 0.000 1.048 88 K CA 1.757 58.044 56.287 0.001 0.000 0.929 88 K CB -0.369 32.152 32.500 0.035 0.000 0.713 88 K HN 0.385 nan 8.250 nan 0.000 0.439 89 F N 1.138 121.035 119.950 -0.088 0.000 2.134 89 F HA -0.217 4.289 4.527 -0.034 0.000 0.299 89 F C 1.855 177.579 175.800 -0.126 0.000 1.097 89 F CA 1.065 59.009 58.000 -0.093 0.000 1.264 89 F CB -0.180 38.778 39.000 -0.070 0.000 1.001 89 F HN 0.042 nan 8.300 nan 0.000 0.479 90 L N -0.167 121.076 121.223 0.034 0.000 2.027 90 L HA -0.180 4.140 4.340 -0.034 0.000 0.206 90 L C 2.771 179.432 176.870 -0.348 0.000 1.074 90 L CA 1.573 56.372 54.840 -0.070 0.000 0.745 90 L CB -1.453 40.655 42.059 0.082 0.000 0.898 90 L HN 0.476 nan 8.230 nan 0.000 0.433 91 c N -0.342 117.819 118.600 -0.732 0.000 2.413 91 c HA -0.200 4.350 4.570 -0.034 0.000 0.277 91 c C 2.658 176.413 174.090 -0.559 0.000 1.265 91 c CA 1.310 56.891 56.329 -1.246 0.000 1.752 91 c CB -0.869 40.959 42.510 -1.136 0.000 1.998 91 c HN 0.688 nan 8.230 nan 0.000 0.489 92 D N -0.593 119.565 120.400 -0.403 0.000 2.097 92 D HA -0.126 4.493 4.640 -0.034 0.000 0.195 92 D C 2.194 178.307 176.300 -0.311 0.000 0.989 92 D CA 1.915 55.725 54.000 -0.316 0.000 0.827 92 D CB -0.340 40.271 40.800 -0.314 0.000 0.966 92 D HN 0.585 nan 8.370 nan 0.000 0.456 93 c N 0.629 119.007 118.600 -0.371 0.000 2.393 93 c HA -0.155 4.395 4.570 -0.034 0.000 0.276 93 c C 2.267 176.263 174.090 -0.157 0.000 1.215 93 c CA 1.080 57.241 56.329 -0.281 0.000 1.743 93 c CB -1.002 41.373 42.510 -0.225 0.000 2.044 93 c HN 0.466 nan 8.230 nan 0.000 0.464 94 D N -0.153 120.150 120.400 -0.162 0.000 2.117 94 D HA -0.131 4.488 4.640 -0.034 0.000 0.197 94 D C 2.247 178.498 176.300 -0.082 0.000 0.987 94 D CA 1.101 54.980 54.000 -0.201 0.000 0.829 94 D CB -0.579 40.240 40.800 0.033 0.000 0.961 94 D HN 0.519 nan 8.370 nan 0.000 0.460 95 R N 0.374 120.793 120.500 -0.136 0.000 2.081 95 R HA -0.117 4.203 4.340 -0.034 0.000 0.235 95 R C 2.002 178.225 176.300 -0.128 0.000 1.131 95 R CA 1.723 57.755 56.100 -0.114 0.000 0.960 95 R CB -0.309 29.916 30.300 -0.125 0.000 0.856 95 R HN 0.046 nan 8.270 nan 0.000 0.436 96 T N 0.650 115.111 114.554 -0.155 0.000 2.684 96 T HA -0.170 4.160 4.350 -0.034 0.000 0.267 96 T C 1.813 176.387 174.700 -0.209 0.000 1.036 96 T CA 1.589 63.597 62.100 -0.152 0.000 1.148 96 T CB -0.393 68.384 68.868 -0.152 0.000 0.863 96 T HN 0.507 nan 8.240 nan 0.000 0.436 97 A N 1.511 124.149 122.820 -0.304 0.000 1.858 97 A HA 0.156 4.456 4.320 -0.034 0.000 0.216 97 A C 2.695 179.770 177.584 -0.847 0.000 1.190 97 A CA 1.960 53.607 52.037 -0.649 0.000 0.617 97 A CB -1.304 17.189 19.000 -0.844 0.000 0.827 97 A HN 0.508 nan 8.150 nan 0.000 0.443 98 A N -0.093 122.480 122.820 -0.411 0.000 1.917 98 A HA -0.165 4.134 4.320 -0.034 0.000 0.219 98 A C 2.140 179.624 177.584 -0.167 0.000 1.182 98 A CA 1.803 53.665 52.037 -0.292 0.000 0.633 98 A CB -0.691 18.239 19.000 -0.116 0.000 0.819 98 A HN 0.530 nan 8.150 nan 0.000 0.448 99 I N -1.334 119.158 120.570 -0.129 0.000 2.286 99 I HA -0.246 3.904 4.170 -0.034 0.000 0.245 99 I C 2.663 178.765 176.117 -0.025 0.000 1.104 99 I CA 1.032 62.300 61.300 -0.053 0.000 1.397 99 I CB -0.485 37.487 38.000 -0.046 0.000 1.072 99 I HN 0.537 nan 8.210 nan 0.000 0.417 100 c N 0.992 119.550 118.600 -0.069 0.000 2.413 100 c HA -0.218 4.332 4.570 -0.034 0.000 0.276 100 c C 2.857 177.050 174.090 0.171 0.000 1.236 100 c CA 0.764 57.105 56.329 0.021 0.000 1.735 100 c CB -1.039 41.462 42.510 -0.015 0.000 2.031 100 c HN 0.429 nan 8.230 nan 0.000 0.474 101 F N 1.692 121.591 119.950 -0.085 0.000 2.161 101 F HA -0.032 4.475 4.527 -0.033 0.000 0.300 101 F C 2.597 178.398 175.800 0.001 0.000 1.089 101 F CA 1.184 59.108 58.000 -0.127 0.000 1.282 101 F CB -1.666 37.083 39.000 -0.419 0.000 1.010 101 F HN 0.330 nan 8.300 nan 0.000 0.485 102 A N -0.539 122.397 122.820 0.194 0.000 1.898 102 A HA -0.131 4.169 4.320 -0.034 0.000 0.216 102 A C 2.398 180.046 177.584 0.106 0.000 1.181 102 A CA 1.921 54.038 52.037 0.133 0.000 0.620 102 A CB -0.950 18.098 19.000 0.081 0.000 0.819 102 A HN 0.311 nan 8.150 nan 0.000 0.442 103 S N -0.249 115.505 115.700 0.090 0.000 2.461 103 S HA 0.345 4.795 4.470 -0.034 0.000 0.228 103 S C 1.047 175.695 174.600 0.080 0.000 1.005 103 S CA 0.346 58.589 58.200 0.071 0.000 0.942 103 S CB -0.318 62.913 63.200 0.052 0.000 0.776 103 S HN 0.739 nan 8.310 nan 0.000 0.514 104 A N 3.510 126.394 122.820 0.107 0.000 2.401 104 A HA 0.511 4.811 4.320 -0.034 0.000 0.259 104 A C -2.176 175.465 177.584 0.095 0.000 1.103 104 A CA -1.498 50.597 52.037 0.098 0.000 0.789 104 A CB -0.043 19.023 19.000 0.111 0.000 1.035 104 A HN 0.138 nan 8.150 nan 0.000 0.491 105 P HA 0.085 nan 4.420 nan 0.000 0.274 105 P C -1.296 176.064 177.300 0.099 0.000 1.237 105 P CA 0.143 63.296 63.100 0.090 0.000 0.793 105 P CB 0.448 32.191 31.700 0.072 0.000 0.977 106 Y N 2.055 122.343 120.300 -0.020 0.000 2.491 106 Y HA 0.226 4.756 4.550 -0.033 0.000 0.334 106 Y C 0.156 176.096 175.900 0.066 0.000 0.969 106 Y CA -0.609 57.458 58.100 -0.056 0.000 1.241 106 Y CB 0.170 38.557 38.460 -0.121 0.000 1.105 106 Y HN 0.211 nan 8.280 nan 0.000 0.503 107 N N 8.133 126.875 118.700 0.070 0.000 2.482 107 N HA 0.077 4.797 4.740 -0.034 0.000 0.242 107 N C 1.572 177.114 175.510 0.054 0.000 1.100 107 N CA 0.108 53.215 53.050 0.095 0.000 0.946 107 N CB 0.712 39.246 38.487 0.079 0.000 1.227 107 N HN 0.866 nan 8.380 nan 0.000 0.508 108 I N -0.376 120.272 120.570 0.129 0.000 2.530 108 I HA -0.288 3.862 4.170 -0.034 0.000 0.257 108 I C 0.644 176.758 176.117 -0.004 0.000 1.179 108 I CA 1.323 62.699 61.300 0.127 0.000 1.440 108 I CB -0.311 37.783 38.000 0.157 0.000 1.087 108 I HN 0.107 nan 8.210 nan 0.000 0.440 109 N N 1.577 120.262 118.700 -0.025 0.000 2.453 109 N HA -0.113 4.607 4.740 -0.034 0.000 0.183 109 N C 1.015 176.438 175.510 -0.144 0.000 1.041 109 N CA 0.898 53.911 53.050 -0.061 0.000 0.900 109 N CB -0.401 38.063 38.487 -0.038 0.000 0.961 109 N HN 0.452 nan 8.380 nan 0.000 0.443 110 N N 0.262 118.808 118.700 -0.257 0.000 2.251 110 N HA 0.183 4.902 4.740 -0.034 0.000 0.217 110 N C -0.435 174.639 175.510 -0.727 0.000 1.124 110 N CA -0.015 52.742 53.050 -0.488 0.000 0.843 110 N CB 0.666 38.801 38.487 -0.586 0.000 1.024 110 N HN 0.283 nan 8.380 nan 0.000 0.501 111 I N 0.968 121.274 120.570 -0.441 0.000 2.532 111 I HA 0.123 4.273 4.170 -0.034 0.000 0.292 111 I C 0.788 176.787 176.117 -0.196 0.000 1.014 111 I CA -0.375 60.746 61.300 -0.297 0.000 1.340 111 I CB 0.482 38.434 38.000 -0.080 0.000 1.422 111 I HN -0.014 nan 8.210 nan 0.000 0.528 112 M N 6.686 126.198 119.600 -0.146 0.000 2.852 112 M HA -0.189 4.271 4.480 -0.034 0.000 0.176 112 M C 0.244 176.479 176.300 -0.109 0.000 1.160 112 M CA 0.655 55.895 55.300 -0.099 0.000 0.702 112 M CB -1.354 31.207 32.600 -0.065 0.000 1.193 112 M HN 0.670 nan 8.290 nan 0.000 0.775 113 I N -3.300 117.195 120.570 -0.126 0.000 4.557 113 I HA 0.115 4.265 4.170 -0.034 0.000 0.333 113 I C 1.725 177.789 176.117 -0.087 0.000 1.332 113 I CA 0.338 61.572 61.300 -0.109 0.000 1.240 113 I CB 0.358 38.275 38.000 -0.138 0.000 1.312 113 I HN 0.453 nan 8.210 nan 0.000 0.457 114 S N 2.895 118.543 115.700 -0.086 0.000 2.389 114 S HA -0.239 4.211 4.470 -0.034 0.000 0.231 114 S C 1.925 176.489 174.600 -0.060 0.000 1.052 114 S CA 1.611 59.766 58.200 -0.076 0.000 1.053 114 S CB -0.699 62.462 63.200 -0.067 0.000 0.886 114 S HN 0.622 nan 8.310 nan 0.000 0.456 115 A N 1.369 124.160 122.820 -0.049 0.000 2.275 115 A HA 0.477 4.777 4.320 -0.034 0.000 0.212 115 A C 1.258 178.821 177.584 -0.035 0.000 1.201 115 A CA 0.303 52.317 52.037 -0.038 0.000 0.843 115 A CB -0.430 18.552 19.000 -0.031 0.000 0.873 115 A HN 0.717 nan 8.150 nan 0.000 0.492 116 S N 0.171 115.846 115.700 -0.041 0.000 2.681 116 S HA 0.192 4.642 4.470 -0.034 0.000 0.270 116 S C 0.745 175.327 174.600 -0.030 0.000 1.209 116 S CA 0.057 58.236 58.200 -0.036 0.000 0.988 116 S CB 0.365 63.538 63.200 -0.044 0.000 1.006 116 S HN 0.466 nan 8.310 nan 0.000 0.558 117 N N 0.503 119.188 118.700 -0.024 0.000 2.609 117 N HA -0.090 4.630 4.740 -0.034 0.000 0.190 117 N C 1.231 176.732 175.510 -0.016 0.000 1.157 117 N CA 0.907 53.947 53.050 -0.017 0.000 0.918 117 N CB -0.431 38.047 38.487 -0.014 0.000 0.978 117 N HN 0.620 nan 8.380 nan 0.000 0.448 118 S N -1.614 114.072 115.700 -0.023 0.000 2.458 118 S HA 0.017 4.467 4.470 -0.034 0.000 0.223 118 S C 1.238 175.833 174.600 -0.009 0.000 1.019 118 S CA -0.009 58.179 58.200 -0.020 0.000 0.937 118 S CB -0.518 62.661 63.200 -0.035 0.000 0.788 118 S HN 0.412 nan 8.310 nan 0.000 0.511 119 c N 1.783 120.373 118.600 -0.018 0.000 2.688 119 c HA 0.472 5.022 4.570 -0.034 0.000 0.297 119 c C 0.855 174.941 174.090 -0.006 0.000 1.308 119 c CA -0.795 55.526 56.329 -0.014 0.000 1.726 119 c CB -1.697 40.779 42.510 -0.056 0.000 1.982 119 c HN 0.525 nan 8.230 nan 0.000 0.604 120 Q N 0.000 119.801 119.800 0.001 0.000 2.315 120 Q HA 0.000 4.320 4.340 -0.034 0.000 0.214 120 Q CA 0.000 55.806 55.803 0.006 0.000 1.022 120 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 120 Q HN 0.000 nan 8.270 nan 0.000 0.481