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 1gmz_1_A DATA FIRST_RESID 1 DATA SEQUENCE DLWQFGKMIL KETGKLPFPY YVTYGcYcGV GGRGGPKDAT DRccFVHDcc DATA SEQUENCE YGKLTScKPK TDRYSYSRKD GTIVcGEXDP cRKEIcEcDK AAAVcFRENL DATA SEQUENCE DTYNKKYMSY LKSLcKKXXD Dc 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.432 176.300 0.219 0.000 2.045 1 D CA 0.000 54.026 54.000 0.044 0.000 0.868 1 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 2 L N 2.682 124.064 121.223 0.265 0.000 2.191 2 L HA 0.120 4.460 4.340 0.000 0.000 0.212 2 L C 1.584 178.674 176.870 0.366 0.000 1.103 2 L CA 1.409 56.464 54.840 0.359 0.000 0.769 2 L CB -0.516 41.724 42.059 0.302 0.000 0.908 2 L HN 0.686 nan 8.230 nan 0.000 0.438 3 W N -0.061 121.320 121.300 0.135 0.000 2.441 3 W HA -0.148 4.513 4.660 0.001 0.000 0.302 3 W C 2.454 179.044 176.519 0.118 0.000 1.191 3 W CA 1.188 58.595 57.345 0.103 0.000 1.327 3 W CB -0.131 29.365 29.460 0.060 0.000 1.128 3 W HN 0.155 nan 8.180 nan 0.000 0.522 4 Q N -0.574 119.320 119.800 0.157 0.000 2.096 4 Q HA -0.249 4.092 4.340 0.000 0.000 0.204 4 Q C 2.199 178.194 176.000 -0.007 0.000 0.982 4 Q CA 1.869 57.645 55.803 -0.045 0.000 0.850 4 Q CB -0.905 27.816 28.738 -0.029 0.000 0.901 4 Q HN 0.356 nan 8.270 nan 0.000 0.422 5 F N 1.149 121.104 119.950 0.008 0.000 2.126 5 F HA -0.082 4.445 4.527 0.000 0.000 0.299 5 F C 2.042 177.795 175.800 -0.078 0.000 1.096 5 F CA 1.707 59.719 58.000 0.020 0.000 1.255 5 F CB -0.781 38.304 39.000 0.142 0.000 0.997 5 F HN -0.002 nan 8.300 nan 0.000 0.479 6 G N 0.366 109.028 108.800 -0.231 0.000 2.443 6 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 6 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 6 G C 1.781 176.473 174.900 -0.347 0.000 1.131 6 G CA 0.433 45.319 45.100 -0.358 0.000 0.775 6 G HN 0.209 nan 8.290 nan 0.000 0.547 7 K N 0.216 120.372 120.400 -0.407 0.000 2.062 7 K HA 0.117 4.438 4.320 0.000 0.000 0.205 7 K C 2.568 179.053 176.600 -0.191 0.000 1.051 7 K CA 0.642 56.724 56.287 -0.342 0.000 0.941 7 K CB -0.487 31.726 32.500 -0.477 0.000 0.719 7 K HN 0.351 nan 8.250 nan 0.000 0.440 8 M N 0.503 119.988 119.600 -0.191 0.000 2.108 8 M HA -0.161 4.320 4.480 0.000 0.000 0.261 8 M C 2.298 178.506 176.300 -0.153 0.000 1.066 8 M CA 1.579 56.791 55.300 -0.146 0.000 1.107 8 M CB -0.553 31.950 32.600 -0.161 0.000 1.356 8 M HN 0.038 nan 8.290 nan 0.000 0.406 9 I N 0.121 120.537 120.570 -0.257 0.000 2.179 9 I HA -0.295 3.875 4.170 0.000 0.000 0.242 9 I C 2.490 178.496 176.117 -0.186 0.000 1.088 9 I CA 1.010 62.147 61.300 -0.272 0.000 1.357 9 I CB -0.436 37.288 38.000 -0.461 0.000 1.051 9 I HN 0.271 nan 8.210 nan 0.000 0.409 10 L N 1.147 122.271 121.223 -0.164 0.000 1.994 10 L HA -0.215 4.125 4.340 0.000 0.000 0.208 10 L C 2.428 179.250 176.870 -0.080 0.000 1.071 10 L CA 1.961 56.738 54.840 -0.105 0.000 0.745 10 L CB -0.607 41.397 42.059 -0.092 0.000 0.892 10 L HN 0.046 nan 8.230 nan 0.000 0.431 11 K N -0.676 119.684 120.400 -0.066 0.000 2.097 11 K HA -0.142 4.179 4.320 0.000 0.000 0.206 11 K C 1.990 178.570 176.600 -0.033 0.000 1.049 11 K CA 1.504 57.772 56.287 -0.031 0.000 0.933 11 K CB -0.157 32.349 32.500 0.010 0.000 0.717 11 K HN 0.372 nan 8.250 nan 0.000 0.442 12 E N -0.275 119.897 120.200 -0.047 0.000 2.230 12 E HA -0.070 4.280 4.350 0.000 0.000 0.192 12 E C 1.852 178.423 176.600 -0.048 0.000 0.987 12 E CA 1.401 57.777 56.400 -0.041 0.000 0.841 12 E CB 0.347 30.022 29.700 -0.042 0.000 0.783 12 E HN 0.463 nan 8.360 nan 0.000 0.481 13 T N -4.245 110.267 114.554 -0.070 0.000 2.975 13 T HA 0.300 4.651 4.350 0.000 0.000 0.257 13 T C 1.485 176.117 174.700 -0.113 0.000 1.003 13 T CA 0.739 62.791 62.100 -0.079 0.000 0.932 13 T CB 0.726 69.549 68.868 -0.075 0.000 1.087 13 T HN 0.156 nan 8.240 nan 0.000 0.512 14 G N 1.603 110.342 108.800 -0.102 0.000 2.155 14 G HA2 -0.242 3.718 3.960 0.000 0.000 0.257 14 G HA3 -0.242 3.718 3.960 0.000 0.000 0.257 14 G C -0.147 174.657 174.900 -0.160 0.000 0.983 14 G CA 0.448 45.481 45.100 -0.112 0.000 0.676 14 G HN 0.713 nan 8.290 nan 0.000 0.528 15 K N -0.438 119.860 120.400 -0.170 0.000 2.316 15 K HA 0.669 4.989 4.320 0.000 0.000 0.251 15 K C 0.193 176.782 176.600 -0.018 0.000 0.934 15 K CA -0.957 55.193 56.287 -0.228 0.000 0.802 15 K CB 1.993 34.225 32.500 -0.447 0.000 1.171 15 K HN 0.100 nan 8.250 nan 0.000 0.426 16 L N 4.081 125.373 121.223 0.115 0.000 2.380 16 L HA 0.125 4.465 4.340 0.000 0.000 0.273 16 L C -1.570 175.428 176.870 0.215 0.000 1.138 16 L CA -1.680 53.249 54.840 0.148 0.000 0.832 16 L CB 0.746 42.914 42.059 0.181 0.000 1.124 16 L HN 0.413 nan 8.230 nan 0.000 0.454 17 P HA -0.253 nan 4.420 nan 0.000 0.217 17 P C -0.106 177.319 177.300 0.208 0.000 1.162 17 P CA 1.397 64.581 63.100 0.141 0.000 0.901 17 P CB 0.100 31.818 31.700 0.031 0.000 0.793 18 F N 0.329 120.314 119.950 0.058 0.000 2.408 18 F HA 0.354 4.881 4.527 0.001 0.000 0.344 18 F C -1.802 173.959 175.800 -0.065 0.000 1.112 18 F CA -2.567 55.437 58.000 0.007 0.000 1.096 18 F CB 1.284 40.292 39.000 0.013 0.000 1.129 18 F HN -0.076 nan 8.300 nan 0.000 0.486 19 P HA 0.015 nan 4.420 nan 0.000 0.267 19 P C 0.899 177.881 177.300 -0.530 0.000 1.289 19 P CA 0.619 63.056 63.100 -1.104 0.000 0.866 19 P CB -0.009 30.868 31.700 -1.372 0.000 1.309 20 Y N -0.520 119.625 120.300 -0.258 0.000 2.193 20 Y HA -0.210 4.340 4.550 0.000 0.000 0.285 20 Y C 1.843 177.475 175.900 -0.446 0.000 1.166 20 Y CA 1.638 59.549 58.100 -0.316 0.000 1.181 20 Y CB -0.768 37.383 38.460 -0.515 0.000 0.976 20 Y HN -0.014 nan 8.280 nan 0.000 0.520 21 Y N -3.065 117.265 120.300 0.050 0.000 2.526 21 Y HA 0.044 4.595 4.550 0.000 0.000 0.265 21 Y C 2.113 178.055 175.900 0.069 0.000 1.092 21 Y CA 0.181 58.258 58.100 -0.039 0.000 1.277 21 Y CB -0.129 38.090 38.460 -0.402 0.000 1.228 21 Y HN -0.089 nan 8.280 nan 0.000 0.507 22 V N -1.926 118.116 119.914 0.212 0.000 2.626 22 V HA -0.123 3.997 4.120 0.000 0.000 0.252 22 V C 1.371 177.581 176.094 0.194 0.000 1.067 22 V CA 2.005 64.440 62.300 0.225 0.000 1.081 22 V CB -1.181 30.814 31.823 0.286 0.000 0.686 22 V HN 0.481 nan 8.190 nan 0.000 0.468 23 T N -3.358 111.280 114.554 0.140 0.000 3.296 23 T HA 0.314 4.665 4.350 0.000 0.000 0.285 23 T C -0.320 174.463 174.700 0.139 0.000 1.014 23 T CA -0.459 61.706 62.100 0.108 0.000 0.920 23 T CB -0.545 68.334 68.868 0.017 0.000 1.143 23 T HN 0.505 nan 8.240 nan 0.000 0.522 24 Y N 1.742 122.076 120.300 0.055 0.000 2.342 24 Y HA 0.546 5.096 4.550 -0.000 0.000 0.334 24 Y C 1.088 177.019 175.900 0.051 0.000 1.067 24 Y CA 0.668 58.790 58.100 0.037 0.000 1.128 24 Y CB 0.816 39.283 38.460 0.011 0.000 1.200 24 Y HN 0.627 nan 8.280 nan 0.000 0.464 25 G N 2.921 111.433 108.800 -0.481 0.000 2.574 25 G HA2 -0.328 3.632 3.960 0.000 0.000 0.282 25 G HA3 -0.328 3.632 3.960 0.000 0.000 0.282 25 G C 0.599 175.437 174.900 -0.104 0.000 1.257 25 G CA 0.060 44.886 45.100 -0.456 0.000 0.956 25 G HN 0.889 nan 8.290 nan 0.000 0.560 26 c N -1.302 117.257 118.600 -0.068 0.000 2.912 26 c HA 0.451 5.021 4.570 0.000 0.000 0.274 26 c C 1.839 176.001 174.090 0.119 0.000 1.248 26 c CA 1.176 57.532 56.329 0.045 0.000 1.694 26 c CB -0.944 41.575 42.510 0.014 0.000 2.024 26 c HN 0.520 nan 8.230 nan 0.000 0.605 27 Y N -0.252 120.085 120.300 0.061 0.000 2.583 27 Y HA 0.057 4.607 4.550 0.000 0.000 0.270 27 Y C 2.498 178.500 175.900 0.170 0.000 1.113 27 Y CA 1.257 59.422 58.100 0.108 0.000 1.307 27 Y CB -0.592 37.942 38.460 0.122 0.000 1.369 27 Y HN 0.188 nan 8.280 nan 0.000 0.506 28 c N 0.450 119.325 118.600 0.457 0.000 2.398 28 c HA -0.151 4.419 4.570 0.000 0.000 0.276 28 c C 2.641 176.875 174.090 0.240 0.000 1.222 28 c CA 1.692 58.260 56.329 0.398 0.000 1.746 28 c CB -1.682 41.111 42.510 0.471 0.000 2.039 28 c HN 0.795 nan 8.230 nan 0.000 0.470 29 G N -0.998 107.927 108.800 0.208 0.000 3.042 29 G HA2 0.272 4.232 3.960 0.000 0.000 0.212 29 G HA3 0.272 4.232 3.960 0.000 0.000 0.212 29 G C 0.714 175.663 174.900 0.082 0.000 1.166 29 G CA 0.463 45.649 45.100 0.144 0.000 0.767 29 G HN 0.456 nan 8.290 nan 0.000 0.546 30 V N 0.235 120.172 119.914 0.038 0.000 2.909 30 V HA 0.436 4.556 4.120 0.000 0.000 0.362 30 V C 1.570 177.628 176.094 -0.059 0.000 1.356 30 V CA 0.086 62.387 62.300 0.001 0.000 1.195 30 V CB -0.050 31.778 31.823 0.008 0.000 1.256 30 V HN 0.472 nan 8.190 nan 0.000 0.567 31 G N 0.956 109.716 108.800 -0.067 0.000 2.175 31 G HA2 -0.134 3.826 3.960 0.000 0.000 0.265 31 G HA3 -0.134 3.826 3.960 0.000 0.000 0.265 31 G C 1.168 175.899 174.900 -0.281 0.000 0.979 31 G CA 0.581 45.618 45.100 -0.104 0.000 0.663 31 G HN 1.933 nan 8.290 nan 0.000 0.533 32 G N -1.304 107.163 108.800 -0.554 0.000 2.132 32 G HA2 -0.280 3.680 3.960 0.000 0.000 0.234 32 G HA3 -0.280 3.680 3.960 0.000 0.000 0.234 32 G C 0.997 175.639 174.900 -0.430 0.000 0.989 32 G CA 1.251 45.616 45.100 -1.226 0.000 0.676 32 G HN 0.894 nan 8.290 nan 0.000 0.522 33 R N 0.098 120.476 120.500 -0.204 0.000 2.075 33 R HA 0.203 4.543 4.340 0.000 0.000 0.226 33 R C 1.936 178.229 176.300 -0.011 0.000 1.114 33 R CA 1.108 57.168 56.100 -0.066 0.000 0.972 33 R CB -0.048 30.227 30.300 -0.042 0.000 0.869 33 R HN 0.447 nan 8.270 nan 0.000 0.437 34 G N -0.574 108.230 108.800 0.006 0.000 2.511 34 G HA2 0.463 4.423 3.960 0.000 0.000 0.316 34 G HA3 0.463 4.423 3.960 0.000 0.000 0.316 34 G C -0.533 174.419 174.900 0.085 0.000 1.210 34 G CA -0.518 44.604 45.100 0.037 0.000 0.969 34 G HN 0.227 nan 8.290 nan 0.000 0.492 35 G N -0.354 108.459 108.800 0.023 0.000 2.432 35 G HA2 0.496 4.456 3.960 0.000 0.000 0.257 35 G HA3 0.496 4.456 3.960 0.000 0.000 0.257 35 G C -2.484 172.402 174.900 -0.024 0.000 1.238 35 G CA -0.817 44.266 45.100 -0.029 0.000 0.838 35 G HN 0.411 nan 8.290 nan 0.000 0.547 36 P HA 0.039 nan 4.420 nan 0.000 0.263 36 P C 0.461 177.706 177.300 -0.092 0.000 1.175 36 P CA 0.126 63.197 63.100 -0.047 0.000 0.761 36 P CB 0.829 32.467 31.700 -0.103 0.000 0.794 37 K N 2.240 122.548 120.400 -0.152 0.000 2.323 37 K HA 0.029 4.349 4.320 0.000 0.000 0.197 37 K C 0.434 176.926 176.600 -0.181 0.000 1.043 37 K CA 0.938 57.039 56.287 -0.310 0.000 0.997 37 K CB 0.213 32.244 32.500 -0.782 0.000 0.807 37 K HN 0.627 nan 8.250 nan 0.000 0.497 38 D N -3.505 116.873 120.400 -0.037 0.000 2.851 38 D HA 0.155 4.795 4.640 0.000 0.000 0.339 38 D C 0.549 176.912 176.300 0.105 0.000 1.347 38 D CA -0.009 54.033 54.000 0.070 0.000 0.888 38 D CB 0.206 41.114 40.800 0.181 0.000 1.431 38 D HN -0.150 nan 8.370 nan 0.000 0.509 39 A N -0.044 122.845 122.820 0.116 0.000 1.883 39 A HA -0.098 4.223 4.320 0.000 0.000 0.217 39 A C 2.006 179.672 177.584 0.137 0.000 1.186 39 A CA 2.866 54.964 52.037 0.101 0.000 0.624 39 A CB -1.394 17.658 19.000 0.087 0.000 0.822 39 A HN 0.628 nan 8.150 nan 0.000 0.444 40 T N -0.237 114.438 114.554 0.201 0.000 2.746 40 T HA -0.151 4.199 4.350 0.000 0.000 0.267 40 T C 1.735 176.636 174.700 0.334 0.000 1.039 40 T CA 1.609 63.877 62.100 0.281 0.000 1.142 40 T CB -0.424 68.553 68.868 0.181 0.000 0.866 40 T HN 0.521 nan 8.240 nan 0.000 0.444 41 D N 0.766 121.367 120.400 0.335 0.000 2.123 41 D HA -0.077 4.563 4.640 0.000 0.000 0.196 41 D C 2.284 178.720 176.300 0.225 0.000 0.992 41 D CA 0.958 55.173 54.000 0.358 0.000 0.833 41 D CB -0.202 40.750 40.800 0.254 0.000 0.954 41 D HN 0.230 nan 8.370 nan 0.000 0.455 42 R N -0.503 120.072 120.500 0.125 0.000 2.152 42 R HA -0.086 4.254 4.340 0.000 0.000 0.232 42 R C 2.319 178.640 176.300 0.035 0.000 1.117 42 R CA 0.990 57.122 56.100 0.053 0.000 0.981 42 R CB -0.295 30.034 30.300 0.048 0.000 0.870 42 R HN 0.265 nan 8.270 nan 0.000 0.451 43 c N -0.601 118.015 118.600 0.027 0.000 2.413 43 c HA -0.161 4.410 4.570 0.000 0.000 0.277 43 c C 2.812 176.850 174.090 -0.087 0.000 1.265 43 c CA 0.408 56.644 56.329 -0.156 0.000 1.752 43 c CB -0.989 41.223 42.510 -0.497 0.000 1.998 43 c HN 0.660 nan 8.230 nan 0.000 0.489 44 c N -0.105 118.593 118.600 0.163 0.000 2.446 44 c HA -0.107 4.463 4.570 0.000 0.000 0.277 44 c C 2.431 176.652 174.090 0.219 0.000 1.275 44 c CA 0.827 57.361 56.329 0.342 0.000 1.727 44 c CB -1.622 41.266 42.510 0.630 0.000 2.010 44 c HN 0.665 nan 8.230 nan 0.000 0.486 45 F N 2.021 121.733 119.950 -0.396 0.000 2.095 45 F HA -0.137 4.391 4.527 0.000 0.000 0.298 45 F C 2.191 177.848 175.800 -0.238 0.000 1.104 45 F CA 1.659 59.222 58.000 -0.727 0.000 1.232 45 F CB -0.767 37.670 39.000 -0.939 0.000 0.987 45 F HN 0.057 nan 8.300 nan 0.000 0.475 46 V N 0.333 120.035 119.914 -0.353 0.000 2.594 46 V HA -0.301 3.819 4.120 0.000 0.000 0.253 46 V C 2.574 178.495 176.094 -0.289 0.000 1.069 46 V CA 2.161 64.219 62.300 -0.402 0.000 1.082 46 V CB -1.109 30.576 31.823 -0.230 0.000 0.680 46 V HN 0.545 nan 8.190 nan 0.000 0.469 47 H N 0.052 118.939 119.070 -0.305 0.000 2.326 47 H HA -0.151 4.405 4.556 0.000 0.000 0.301 47 H C 2.081 177.168 175.328 -0.403 0.000 1.081 47 H CA 1.676 57.505 56.048 -0.365 0.000 1.334 47 H CB 0.218 29.783 29.762 -0.328 0.000 1.385 47 H HN 0.389 nan 8.280 nan 0.000 0.504 48 D N 0.196 120.430 120.400 -0.278 0.000 2.144 48 D HA -0.135 4.505 4.640 0.000 0.000 0.199 48 D C 2.446 178.625 176.300 -0.200 0.000 0.984 48 D CA 1.003 54.875 54.000 -0.214 0.000 0.834 48 D CB -0.592 40.272 40.800 0.107 0.000 0.955 48 D HN 0.388 nan 8.370 nan 0.000 0.465 49 c N 0.297 118.718 118.600 -0.298 0.000 2.425 49 c HA -0.115 4.455 4.570 0.000 0.000 0.277 49 c C 3.025 177.007 174.090 -0.180 0.000 1.280 49 c CA -0.087 56.083 56.329 -0.265 0.000 1.744 49 c CB -1.036 41.213 42.510 -0.436 0.000 1.989 49 c HN 0.481 nan 8.230 nan 0.000 0.491 50 c N -0.129 118.342 118.600 -0.215 0.000 2.429 50 c HA -0.138 4.432 4.570 0.000 0.000 0.277 50 c C 2.648 176.734 174.090 -0.006 0.000 1.262 50 c CA 1.052 57.303 56.329 -0.130 0.000 1.733 50 c CB -1.437 40.977 42.510 -0.161 0.000 2.010 50 c HN 0.647 nan 8.230 nan 0.000 0.483 51 Y N 1.247 121.385 120.300 -0.270 0.000 2.200 51 Y HA 0.070 4.620 4.550 0.001 0.000 0.290 51 Y C 2.708 178.526 175.900 -0.137 0.000 1.137 51 Y CA 1.216 59.184 58.100 -0.221 0.000 1.163 51 Y CB -1.523 36.773 38.460 -0.273 0.000 0.988 51 Y HN 0.403 nan 8.280 nan 0.000 0.518 52 G N -0.073 108.754 108.800 0.046 0.000 2.475 52 G HA2 -0.278 3.682 3.960 0.000 0.000 0.220 52 G HA3 -0.278 3.682 3.960 0.000 0.000 0.220 52 G C 1.686 176.582 174.900 -0.008 0.000 1.125 52 G CA 0.847 45.953 45.100 0.012 0.000 0.755 52 G HN 0.342 nan 8.290 nan 0.000 0.565 53 K N -0.329 120.058 120.400 -0.021 0.000 2.486 53 K HA 0.181 4.501 4.320 0.000 0.000 0.194 53 K C 0.422 177.004 176.600 -0.030 0.000 1.033 53 K CA 0.056 56.327 56.287 -0.028 0.000 1.004 53 K CB 0.064 32.541 32.500 -0.037 0.000 0.798 53 K HN 0.287 nan 8.250 nan 0.000 0.495 54 L N 2.101 123.302 121.223 -0.036 0.000 2.589 54 L HA 0.111 4.452 4.340 0.000 0.000 0.244 54 L C 1.476 178.312 176.870 -0.056 0.000 1.159 54 L CA -0.449 54.358 54.840 -0.056 0.000 1.074 54 L CB 0.273 42.275 42.059 -0.094 0.000 1.391 54 L HN 0.158 nan 8.230 nan 0.000 0.423 55 T N -3.690 110.842 114.554 -0.036 0.000 2.674 55 T HA -0.172 4.178 4.350 0.000 0.000 0.265 55 T C 1.652 176.333 174.700 -0.032 0.000 1.039 55 T CA 1.533 63.616 62.100 -0.029 0.000 1.150 55 T CB -0.141 68.716 68.868 -0.018 0.000 0.864 55 T HN 0.356 nan 8.240 nan 0.000 0.427 56 S N 0.610 116.292 115.700 -0.031 0.000 2.607 56 S HA 0.231 4.701 4.470 0.000 0.000 0.224 56 S C 0.718 175.296 174.600 -0.037 0.000 0.969 56 S CA -0.282 57.901 58.200 -0.028 0.000 0.927 56 S CB -0.809 62.378 63.200 -0.022 0.000 0.772 56 S HN 0.616 nan 8.310 nan 0.000 0.533 57 c N 1.323 119.889 118.600 -0.055 0.000 2.401 57 c HA 0.491 5.061 4.570 0.000 0.000 0.356 57 c C 0.470 174.505 174.090 -0.092 0.000 1.192 57 c CA -1.226 55.060 56.329 -0.071 0.000 2.028 57 c CB 1.159 43.613 42.510 -0.094 0.000 2.344 57 c HN 0.278 nan 8.230 nan 0.000 0.525 58 K N 0.905 121.249 120.400 -0.092 0.000 2.602 58 K HA 0.199 4.519 4.320 0.000 0.000 0.201 58 K C -2.224 174.285 176.600 -0.152 0.000 1.070 58 K CA -1.081 55.149 56.287 -0.096 0.000 1.026 58 K CB 0.599 33.069 32.500 -0.049 0.000 1.534 58 K HN 0.366 nan 8.250 nan 0.000 0.560 59 P HA -0.220 nan 4.420 nan 0.000 0.219 59 P C 0.407 177.503 177.300 -0.340 0.000 1.145 59 P CA 1.335 64.074 63.100 -0.600 0.000 0.813 59 P CB 0.217 31.052 31.700 -1.440 0.000 0.771 60 K N -2.743 117.575 120.400 -0.137 0.000 2.352 60 K HA 0.159 4.480 4.320 0.000 0.000 0.194 60 K C 1.462 178.089 176.600 0.046 0.000 1.038 60 K CA 0.769 57.075 56.287 0.031 0.000 1.023 60 K CB 0.164 32.709 32.500 0.075 0.000 0.840 60 K HN 0.021 nan 8.250 nan 0.000 0.519 61 T N 0.152 114.709 114.554 0.006 0.000 2.978 61 T HA 0.019 4.369 4.350 0.000 0.000 0.248 61 T C -0.106 174.596 174.700 0.003 0.000 1.018 61 T CA -0.027 62.081 62.100 0.013 0.000 1.026 61 T CB 0.281 69.152 68.868 0.005 0.000 1.032 61 T HN 0.021 nan 8.240 nan 0.000 0.485 62 D N 2.564 122.961 120.400 -0.005 0.000 2.383 62 D HA 0.095 4.735 4.640 0.000 0.000 0.252 62 D C 0.140 176.432 176.300 -0.013 0.000 1.166 62 D CA 0.031 54.034 54.000 0.005 0.000 0.879 62 D CB 0.603 41.416 40.800 0.020 0.000 1.164 62 D HN 0.126 nan 8.370 nan 0.000 0.462 63 R N 4.130 124.611 120.500 -0.031 0.000 2.198 63 R HA 0.185 4.525 4.340 0.000 0.000 0.339 63 R C -0.367 175.904 176.300 -0.049 0.000 1.020 63 R CA -0.632 55.401 56.100 -0.111 0.000 0.864 63 R CB 0.133 30.405 30.300 -0.046 0.000 1.105 63 R HN 0.363 nan 8.270 nan 0.000 0.463 64 Y N 1.022 121.405 120.300 0.140 0.000 2.421 64 Y HA 0.536 5.086 4.550 0.000 0.000 0.366 64 Y C 0.033 176.041 175.900 0.181 0.000 1.360 64 Y CA -1.427 56.752 58.100 0.131 0.000 1.663 64 Y CB 0.278 38.806 38.460 0.112 0.000 1.677 64 Y HN 0.335 nan 8.280 nan 0.000 0.584 65 S N 0.480 116.486 115.700 0.510 0.000 2.659 65 S HA 0.607 5.077 4.470 0.000 0.000 0.312 65 S C -1.630 173.220 174.600 0.418 0.000 1.114 65 S CA -0.536 57.882 58.200 0.362 0.000 1.063 65 S CB -0.465 62.849 63.200 0.191 0.000 0.996 65 S HN 0.750 nan 8.310 nan 0.000 0.478 66 Y N 1.435 121.877 120.300 0.237 0.000 2.615 66 Y HA 0.841 5.392 4.550 0.000 0.000 0.341 66 Y C -0.724 175.244 175.900 0.113 0.000 1.089 66 Y CA -1.045 57.148 58.100 0.156 0.000 1.049 66 Y CB 1.108 39.676 38.460 0.180 0.000 1.296 66 Y HN 0.457 nan 8.280 nan 0.000 0.470 67 S N 1.413 117.130 115.700 0.028 0.000 2.569 67 S HA 0.640 5.110 4.470 0.000 0.000 0.280 67 S C -1.018 173.617 174.600 0.058 0.000 1.111 67 S CA -0.910 57.232 58.200 -0.096 0.000 0.887 67 S CB 1.598 64.777 63.200 -0.035 0.000 1.095 67 S HN 0.901 nan 8.310 nan 0.000 0.476 68 R N 2.162 122.669 120.500 0.012 0.000 2.579 68 R HA 0.278 4.618 4.340 0.000 0.000 0.386 68 R C 0.490 176.805 176.300 0.024 0.000 1.065 68 R CA -0.141 56.000 56.100 0.068 0.000 1.143 68 R CB -0.124 30.257 30.300 0.136 0.000 1.357 68 R HN 0.617 nan 8.270 nan 0.000 0.644 69 K N -0.184 120.219 120.400 0.006 0.000 2.097 69 K HA -0.061 4.259 4.320 0.000 0.000 0.206 69 K C 0.050 176.655 176.600 0.007 0.000 1.049 69 K CA 0.979 57.267 56.287 0.001 0.000 0.933 69 K CB 0.249 32.747 32.500 -0.004 0.000 0.717 69 K HN 0.218 nan 8.250 nan 0.000 0.442 70 D N -0.592 119.815 120.400 0.012 0.000 2.755 70 D HA 0.129 4.769 4.640 0.000 0.000 0.257 70 D C 0.617 176.924 176.300 0.012 0.000 1.291 70 D CA 0.220 54.226 54.000 0.010 0.000 0.836 70 D CB 1.044 41.849 40.800 0.009 0.000 1.059 70 D HN 0.381 nan 8.370 nan 0.000 0.486 71 G N 1.619 110.428 108.800 0.015 0.000 2.199 71 G HA2 -0.265 3.695 3.960 0.000 0.000 0.254 71 G HA3 -0.265 3.695 3.960 0.000 0.000 0.254 71 G C 0.611 175.522 174.900 0.019 0.000 0.982 71 G CA 0.645 45.753 45.100 0.014 0.000 0.632 71 G HN 0.486 nan 8.290 nan 0.000 0.529 72 T N -1.003 113.567 114.554 0.026 0.000 2.879 72 T HA 0.693 5.043 4.350 0.000 0.000 0.290 72 T C 0.120 174.852 174.700 0.053 0.000 0.993 72 T CA -0.773 61.344 62.100 0.029 0.000 0.975 72 T CB 1.702 70.580 68.868 0.017 0.000 0.981 72 T HN 0.586 nan 8.240 nan 0.000 0.439 73 I N 3.260 123.868 120.570 0.064 0.000 2.668 73 I HA 0.246 4.417 4.170 0.000 0.000 0.285 73 I C -0.290 175.879 176.117 0.086 0.000 1.168 73 I CA -0.167 61.201 61.300 0.113 0.000 1.424 73 I CB 0.626 38.667 38.000 0.069 0.000 1.377 73 I HN 0.425 nan 8.210 nan 0.000 0.560 74 V N 6.735 126.723 119.914 0.124 0.000 2.482 74 V HA 0.176 4.296 4.120 0.000 0.000 0.295 74 V C -0.213 175.951 176.094 0.117 0.000 1.026 74 V CA -0.717 61.633 62.300 0.083 0.000 0.856 74 V CB 1.546 33.404 31.823 0.058 0.000 1.001 74 V HN 0.822 nan 8.190 nan 0.000 0.424 75 c N 5.100 123.743 118.600 0.072 0.000 2.627 75 c HA 0.476 5.046 4.570 0.000 0.000 0.404 75 c C 1.669 175.804 174.090 0.076 0.000 1.340 75 c CA 0.189 56.562 56.329 0.073 0.000 1.758 75 c CB -0.458 42.036 42.510 -0.027 0.000 2.501 75 c HN 1.073 nan 8.230 nan 0.000 0.588 76 G N 2.872 111.742 108.800 0.116 0.000 2.393 76 G HA2 0.324 4.284 3.960 0.000 0.000 0.268 76 G HA3 0.324 4.284 3.960 0.000 0.000 0.268 76 G C -0.095 174.845 174.900 0.066 0.000 1.472 76 G CA -0.029 45.123 45.100 0.086 0.000 1.059 76 G HN 0.882 nan 8.290 nan 0.000 0.555 80 P HA -0.193 nan 4.420 nan 0.000 0.217 80 P C 1.154 178.451 177.300 -0.005 0.000 1.151 80 P CA 0.832 63.932 63.100 -0.001 0.000 0.849 80 P CB 0.207 31.904 31.700 -0.005 0.000 0.787 81 c N -1.273 117.326 118.600 -0.002 0.000 2.462 81 c HA -0.076 4.494 4.570 0.000 0.000 0.278 81 c C 2.727 176.823 174.090 0.009 0.000 1.253 81 c CA 0.698 57.021 56.329 -0.010 0.000 1.713 81 c CB -1.426 41.077 42.510 -0.012 0.000 2.049 81 c HN 0.250 nan 8.230 nan 0.000 0.477 82 R N 0.923 121.451 120.500 0.046 0.000 2.112 82 R HA -0.220 4.120 4.340 0.000 0.000 0.242 82 R C 2.300 178.630 176.300 0.050 0.000 1.137 82 R CA 1.912 58.079 56.100 0.112 0.000 0.944 82 R CB -0.439 29.946 30.300 0.141 0.000 0.857 82 R HN 0.554 nan 8.270 nan 0.000 0.435 83 K N 0.587 120.995 120.400 0.013 0.000 2.032 83 K HA -0.192 4.128 4.320 0.000 0.000 0.209 83 K C 1.998 178.551 176.600 -0.078 0.000 1.048 83 K CA 1.508 57.774 56.287 -0.035 0.000 0.927 83 K CB 0.093 32.584 32.500 -0.014 0.000 0.712 83 K HN 0.049 nan 8.250 nan 0.000 0.441 84 E N 0.818 120.986 120.200 -0.054 0.000 2.085 84 E HA -0.186 4.164 4.350 0.000 0.000 0.194 84 E C 2.069 178.624 176.600 -0.076 0.000 0.994 84 E CA 1.194 57.558 56.400 -0.060 0.000 0.801 84 E CB -0.246 29.427 29.700 -0.046 0.000 0.743 84 E HN 0.435 nan 8.360 nan 0.000 0.453 85 I N 0.420 120.945 120.570 -0.076 0.000 2.179 85 I HA -0.322 3.849 4.170 0.000 0.000 0.242 85 I C 2.837 178.855 176.117 -0.166 0.000 1.088 85 I CA 0.973 62.233 61.300 -0.065 0.000 1.357 85 I CB -0.457 37.548 38.000 0.008 0.000 1.051 85 I HN 0.182 nan 8.210 nan 0.000 0.409 86 c N 1.321 119.653 118.600 -0.447 0.000 2.398 86 c HA -0.185 4.385 4.570 0.000 0.000 0.276 86 c C 2.874 176.735 174.090 -0.382 0.000 1.222 86 c CA 1.346 57.169 56.329 -0.844 0.000 1.746 86 c CB -0.980 41.044 42.510 -0.809 0.000 2.039 86 c HN 0.456 nan 8.230 nan 0.000 0.470 87 E N -0.039 120.032 120.200 -0.215 0.000 2.058 87 E HA -0.186 4.164 4.350 0.000 0.000 0.194 87 E C 2.310 178.853 176.600 -0.095 0.000 0.997 87 E CA 1.687 58.010 56.400 -0.129 0.000 0.801 87 E CB -0.937 28.709 29.700 -0.089 0.000 0.746 87 E HN 0.770 nan 8.360 nan 0.000 0.450 88 c N 1.373 119.939 118.600 -0.057 0.000 2.398 88 c HA -0.170 4.401 4.570 0.000 0.000 0.276 88 c C 2.307 176.402 174.090 0.008 0.000 1.222 88 c CA 0.937 57.262 56.329 -0.006 0.000 1.746 88 c CB -0.912 41.650 42.510 0.087 0.000 2.039 88 c HN 0.415 nan 8.230 nan 0.000 0.470 89 D N 0.390 120.786 120.400 -0.007 0.000 2.097 89 D HA -0.132 4.508 4.640 0.000 0.000 0.195 89 D C 2.101 178.410 176.300 0.015 0.000 0.989 89 D CA 1.207 55.203 54.000 -0.006 0.000 0.827 89 D CB -0.496 40.361 40.800 0.095 0.000 0.966 89 D HN 0.567 nan 8.370 nan 0.000 0.456 90 K N 0.824 121.175 120.400 -0.082 0.000 1.991 90 K HA -0.176 4.144 4.320 0.000 0.000 0.212 90 K C 2.075 178.626 176.600 -0.081 0.000 1.049 90 K CA 1.671 57.905 56.287 -0.088 0.000 0.932 90 K CB -0.218 32.219 32.500 -0.105 0.000 0.717 90 K HN 0.023 nan 8.250 nan 0.000 0.441 91 A N 1.055 123.822 122.820 -0.089 0.000 1.903 91 A HA -0.238 4.082 4.320 0.000 0.000 0.219 91 A C 2.410 179.892 177.584 -0.171 0.000 1.191 91 A CA 2.540 54.511 52.037 -0.110 0.000 0.638 91 A CB -1.217 17.722 19.000 -0.101 0.000 0.823 91 A HN 0.593 nan 8.150 nan 0.000 0.451 92 A N -0.532 122.172 122.820 -0.194 0.000 1.902 92 A HA 0.172 4.492 4.320 0.000 0.000 0.217 92 A C 2.540 179.840 177.584 -0.474 0.000 1.181 92 A CA 2.232 54.026 52.037 -0.406 0.000 0.623 92 A CB -1.080 17.678 19.000 -0.403 0.000 0.818 92 A HN 1.174 nan 8.150 nan 0.000 0.443 93 A N -0.580 122.146 122.820 -0.156 0.000 1.877 93 A HA -0.040 4.280 4.320 0.000 0.000 0.216 93 A C 2.220 179.740 177.584 -0.107 0.000 1.186 93 A CA 1.850 53.838 52.037 -0.082 0.000 0.620 93 A CB -1.016 17.952 19.000 -0.052 0.000 0.822 93 A HN 0.415 nan 8.150 nan 0.000 0.443 94 V N -1.093 118.751 119.914 -0.116 0.000 2.490 94 V HA -0.295 3.826 4.120 0.000 0.000 0.250 94 V C 2.658 178.683 176.094 -0.116 0.000 1.061 94 V CA 1.872 64.117 62.300 -0.092 0.000 1.064 94 V CB -0.953 30.823 31.823 -0.079 0.000 0.670 94 V HN 0.816 nan 8.190 nan 0.000 0.461 95 c N -0.232 118.238 118.600 -0.217 0.000 2.453 95 c HA -0.163 4.407 4.570 0.000 0.000 0.277 95 c C 2.541 176.529 174.090 -0.170 0.000 1.262 95 c CA 0.790 56.977 56.329 -0.236 0.000 1.718 95 c CB -1.160 41.128 42.510 -0.370 0.000 2.031 95 c HN 0.553 nan 8.230 nan 0.000 0.480 96 F N 1.247 121.121 119.950 -0.127 0.000 2.134 96 F HA -0.039 4.488 4.527 -0.000 0.000 0.299 96 F C 2.618 178.373 175.800 -0.074 0.000 1.097 96 F CA 1.828 59.737 58.000 -0.152 0.000 1.264 96 F CB -1.068 37.662 39.000 -0.451 0.000 1.001 96 F HN 0.274 nan 8.300 nan 0.000 0.479 97 R N 0.603 121.153 120.500 0.082 0.000 2.070 97 R HA -0.153 4.187 4.340 0.000 0.000 0.233 97 R C 2.101 178.420 176.300 0.031 0.000 1.137 97 R CA 1.624 57.744 56.100 0.034 0.000 0.945 97 R CB -0.279 30.019 30.300 -0.004 0.000 0.845 97 R HN 0.125 nan 8.270 nan 0.000 0.430 98 E N 0.360 120.568 120.200 0.013 0.000 2.267 98 E HA -0.149 4.201 4.350 0.000 0.000 0.197 98 E C 0.741 177.364 176.600 0.037 0.000 0.998 98 E CA 0.851 57.258 56.400 0.012 0.000 0.830 98 E CB -0.118 29.577 29.700 -0.008 0.000 0.751 98 E HN 0.431 nan 8.360 nan 0.000 0.491 99 N N 0.120 118.863 118.700 0.071 0.000 2.214 99 N HA 0.101 4.841 4.740 0.000 0.000 0.214 99 N C 1.463 177.060 175.510 0.145 0.000 1.132 99 N CA -0.051 53.062 53.050 0.106 0.000 0.856 99 N CB 0.570 39.135 38.487 0.129 0.000 1.020 99 N HN 0.151 nan 8.380 nan 0.000 0.509 100 L N 0.559 121.850 121.223 0.113 0.000 2.191 100 L HA -0.157 4.183 4.340 0.000 0.000 0.212 100 L C 2.061 178.989 176.870 0.096 0.000 1.103 100 L CA 1.023 55.920 54.840 0.096 0.000 0.769 100 L CB -0.145 41.922 42.059 0.013 0.000 0.908 100 L HN 0.027 nan 8.230 nan 0.000 0.438 101 D N -0.203 120.242 120.400 0.075 0.000 2.221 101 D HA -0.168 4.472 4.640 0.000 0.000 0.204 101 D C 1.608 177.956 176.300 0.080 0.000 0.982 101 D CA 1.705 55.741 54.000 0.060 0.000 0.857 101 D CB 0.214 41.040 40.800 0.044 0.000 0.934 101 D HN 0.367 nan 8.370 nan 0.000 0.475 102 T N -3.499 111.123 114.554 0.114 0.000 3.091 102 T HA 0.088 4.438 4.350 0.000 0.000 0.277 102 T C 0.595 175.393 174.700 0.162 0.000 0.996 102 T CA -0.688 61.480 62.100 0.114 0.000 0.897 102 T CB -0.823 68.106 68.868 0.101 0.000 1.109 102 T HN 0.095 nan 8.240 nan 0.000 0.534 103 Y N 3.213 123.551 120.300 0.063 0.000 2.805 103 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 103 Y C -0.108 175.852 175.900 0.100 0.000 1.241 103 Y CA -0.004 58.141 58.100 0.075 0.000 1.546 103 Y CB 0.200 38.646 38.460 -0.024 0.000 1.248 103 Y HN 0.092 nan 8.280 nan 0.000 0.559 104 N N 6.149 124.722 118.700 -0.211 0.000 2.408 104 N HA 0.101 4.842 4.740 0.000 0.000 0.280 104 N C 0.379 175.692 175.510 -0.328 0.000 1.002 104 N CA -0.406 52.474 53.050 -0.283 0.000 0.907 104 N CB 1.782 39.867 38.487 -0.670 0.000 1.161 104 N HN 0.749 nan 8.380 nan 0.000 0.488 105 K N 2.289 122.630 120.400 -0.099 0.000 2.366 105 K HA -0.002 4.319 4.320 0.000 0.000 0.198 105 K C 1.513 178.065 176.600 -0.081 0.000 1.044 105 K CA 0.778 57.087 56.287 0.037 0.000 0.973 105 K CB 0.305 32.891 32.500 0.144 0.000 0.767 105 K HN 0.460 nan 8.250 nan 0.000 0.475 106 K N -0.634 119.635 120.400 -0.218 0.000 2.365 106 K HA -0.123 4.197 4.320 0.000 0.000 0.199 106 K C 0.476 177.028 176.600 -0.080 0.000 1.045 106 K CA 0.877 57.057 56.287 -0.178 0.000 0.962 106 K CB 0.026 32.372 32.500 -0.257 0.000 0.759 106 K HN 0.117 nan 8.250 nan 0.000 0.469 107 Y N 1.085 121.198 120.300 -0.311 0.000 2.466 107 Y HA 0.288 4.838 4.550 0.001 0.000 0.272 107 Y C 0.751 176.362 175.900 -0.480 0.000 1.169 107 Y CA -0.903 56.859 58.100 -0.564 0.000 1.285 107 Y CB -0.190 37.549 38.460 -1.202 0.000 1.078 107 Y HN 0.029 nan 8.280 nan 0.000 0.523 108 M N 0.079 119.613 119.600 -0.112 0.000 2.184 108 M HA 0.141 4.621 4.480 0.000 0.000 0.351 108 M C 1.008 177.309 176.300 0.001 0.000 1.395 108 M CA 0.460 55.743 55.300 -0.029 0.000 1.117 108 M CB 0.397 33.006 32.600 0.014 0.000 1.708 108 M HN 0.135 nan 8.290 nan 0.000 0.468 109 S N 3.414 119.122 115.700 0.013 0.000 3.698 109 S HA -0.211 4.259 4.470 0.000 0.000 0.338 109 S C -0.299 174.336 174.600 0.058 0.000 1.089 109 S CA 0.405 58.619 58.200 0.024 0.000 0.991 109 S CB -1.387 61.807 63.200 -0.010 0.000 0.909 109 S HN 0.800 nan 8.310 nan 0.000 0.485 110 Y N 0.982 121.237 120.300 -0.075 0.000 2.469 110 Y HA 0.353 4.903 4.550 0.000 0.000 0.353 110 Y C 0.373 176.242 175.900 -0.051 0.000 1.269 110 Y CA 0.322 58.382 58.100 -0.068 0.000 1.504 110 Y CB 0.328 38.712 38.460 -0.126 0.000 1.369 110 Y HN 0.332 nan 8.280 nan 0.000 0.654 111 L N 4.317 125.234 121.223 -0.510 0.000 2.275 111 L HA 0.277 4.617 4.340 0.000 0.000 0.288 111 L C 1.110 177.832 176.870 -0.247 0.000 1.046 111 L CA -0.684 53.946 54.840 -0.350 0.000 0.805 111 L CB 0.831 42.649 42.059 -0.401 0.000 1.193 111 L HN 0.694 nan 8.230 nan 0.000 0.426 112 K N 0.561 120.901 120.400 -0.100 0.000 2.074 112 K HA -0.160 4.160 4.320 0.000 0.000 0.209 112 K C 1.374 177.944 176.600 -0.050 0.000 1.048 112 K CA 1.856 58.118 56.287 -0.042 0.000 0.926 112 K CB -0.435 32.050 32.500 -0.026 0.000 0.713 112 K HN 0.527 nan 8.250 nan 0.000 0.444 113 S N 1.126 116.777 115.700 -0.080 0.000 2.469 113 S HA 0.025 4.496 4.470 0.000 0.000 0.238 113 S C 1.565 176.128 174.600 -0.061 0.000 0.998 113 S CA 0.789 58.950 58.200 -0.064 0.000 0.957 113 S CB -0.170 62.989 63.200 -0.070 0.000 0.764 113 S HN 0.270 nan 8.310 nan 0.000 0.514 114 L N 0.237 121.404 121.223 -0.093 0.000 2.607 114 L HA 0.212 4.552 4.340 0.000 0.000 0.228 114 L C 0.126 177.047 176.870 0.085 0.000 1.123 114 L CA -0.348 54.472 54.840 -0.032 0.000 0.890 114 L CB 0.061 42.035 42.059 -0.142 0.000 1.103 114 L HN 0.267 nan 8.230 nan 0.000 0.468 115 c N 0.497 119.135 118.600 0.064 0.000 2.405 115 c HA 0.393 4.963 4.570 0.000 0.000 0.365 115 c C 0.920 175.026 174.090 0.027 0.000 1.233 115 c CA -0.571 55.801 56.329 0.071 0.000 2.230 115 c CB 1.367 43.917 42.510 0.067 0.000 2.443 115 c HN 0.397 nan 8.230 nan 0.000 0.556 116 K N 1.074 121.482 120.400 0.015 0.000 1.908 116 K HA 0.713 5.033 4.320 0.000 0.000 0.286 116 K C -0.728 175.869 176.600 -0.006 0.000 0.951 116 K CA -0.710 55.578 56.287 0.001 0.000 0.966 116 K CB 0.683 33.180 32.500 -0.005 0.000 3.230 116 K HN 0.633 nan 8.250 nan 0.000 1.118 121 D N 0.537 121.005 120.400 0.114 0.000 2.819 121 D HA 0.479 5.120 4.640 0.000 0.000 0.232 121 D C -0.061 176.444 176.300 0.342 0.000 1.160 121 D CA -0.350 53.788 54.000 0.230 0.000 0.858 121 D CB 1.269 42.141 40.800 0.120 0.000 1.610 121 D HN 0.405 nan 8.370 nan 0.000 0.481 122 c N 0.000 118.799 118.600 0.331 0.000 2.653 122 c HA 0.000 4.570 4.570 0.000 0.000 0.325 122 c CA 0.000 56.379 56.329 0.083 0.000 1.963 122 c CB 0.000 42.488 42.510 -0.036 0.000 2.134 122 c HN 0.000 nan 8.230 nan 0.000 0.568