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 3aqd_1_Q DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX XXXXXFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESE 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.697 174.600 0.161 0.000 1.055 7 S CA 0.000 58.270 58.200 0.117 0.000 1.107 7 S CB 0.000 63.254 63.200 0.090 0.000 0.593 8 D N 1.405 121.903 120.400 0.165 0.000 2.294 8 D HA 0.692 5.332 4.640 -0.000 0.000 0.250 8 D C -0.330 176.129 176.300 0.266 0.000 1.058 8 D CA -0.124 53.953 54.000 0.128 0.000 0.950 8 D CB 0.900 41.701 40.800 0.002 0.000 1.158 8 D HN 0.237 nan 8.370 nan 0.000 0.453 9 F N -0.091 119.911 119.950 0.088 0.000 2.629 9 F HA 0.642 5.169 4.527 -0.000 0.000 0.316 9 F C -1.098 174.693 175.800 -0.015 0.000 1.081 9 F CA -1.244 56.765 58.000 0.015 0.000 0.954 9 F CB 0.791 39.780 39.000 -0.018 0.000 1.337 9 F HN 0.079 nan 8.300 nan 0.000 0.474 10 V N 0.235 120.255 119.914 0.177 0.000 2.680 10 V HA 0.849 4.969 4.120 -0.000 0.000 0.309 10 V C -1.286 174.914 176.094 0.177 0.000 1.052 10 V CA -0.989 61.356 62.300 0.076 0.000 0.908 10 V CB 1.256 33.062 31.823 -0.028 0.000 1.001 10 V HN 0.864 nan 8.190 nan 0.000 0.431 11 V N 5.796 125.786 119.914 0.128 0.000 2.394 11 V HA 0.551 4.671 4.120 -0.000 0.000 0.282 11 V C -0.092 176.014 176.094 0.021 0.000 1.031 11 V CA -0.218 62.142 62.300 0.100 0.000 0.881 11 V CB 1.197 33.095 31.823 0.126 0.000 0.982 11 V HN 0.811 nan 8.190 nan 0.000 0.451 12 I N 5.135 125.717 120.570 0.019 0.000 2.439 12 I HA 0.470 4.640 4.170 -0.000 0.000 0.285 12 I C -0.241 175.897 176.117 0.036 0.000 1.021 12 I CA -0.496 60.810 61.300 0.009 0.000 1.091 12 I CB 1.730 39.722 38.000 -0.014 0.000 1.242 12 I HN 0.484 nan 8.210 nan 0.000 0.439 13 K N 5.509 125.956 120.400 0.078 0.000 2.274 13 K HA 0.733 5.053 4.320 -0.000 0.000 0.262 13 K C -0.547 176.099 176.600 0.077 0.000 0.961 13 K CA -0.518 55.823 56.287 0.089 0.000 0.833 13 K CB 1.701 34.290 32.500 0.147 0.000 1.102 13 K HN 0.723 nan 8.250 nan 0.000 0.436 14 A N 5.212 128.057 122.820 0.041 0.000 2.409 14 A HA 0.248 4.567 4.320 -0.000 0.000 0.267 14 A C 0.594 178.195 177.584 0.028 0.000 1.127 14 A CA -0.343 51.711 52.037 0.028 0.000 0.795 14 A CB 0.083 19.088 19.000 0.009 0.000 1.061 14 A HN 0.932 nan 8.150 nan 0.000 0.502 15 L N 1.385 122.627 121.223 0.031 0.000 2.585 15 L HA 0.184 4.523 4.340 -0.000 0.000 0.226 15 L C 1.022 177.898 176.870 0.011 0.000 1.113 15 L CA 0.356 55.209 54.840 0.021 0.000 0.876 15 L CB -0.217 41.860 42.059 0.030 0.000 1.072 15 L HN 0.951 nan 8.230 nan 0.000 0.468 16 E N -1.994 118.211 120.200 0.009 0.000 2.459 16 E HA 0.306 4.656 4.350 -0.000 0.000 0.275 16 E C -1.332 175.269 176.600 0.001 0.000 0.987 16 E CA -0.989 55.413 56.400 0.004 0.000 0.828 16 E CB 1.213 30.916 29.700 0.006 0.000 1.428 16 E HN -0.215 nan 8.360 nan 0.000 0.457 17 D N -0.382 120.017 120.400 -0.001 0.000 2.344 17 D HA 0.316 4.956 4.640 -0.000 0.000 0.244 17 D C 0.658 176.955 176.300 -0.005 0.000 1.134 17 D CA 1.205 55.203 54.000 -0.004 0.000 0.930 17 D CB 1.069 41.866 40.800 -0.004 0.000 1.175 17 D HN 0.823 nan 8.370 nan 0.000 0.437 18 G N 0.174 108.969 108.800 -0.010 0.000 2.246 18 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.273 18 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.273 18 G C 0.217 175.108 174.900 -0.014 0.000 1.055 18 G CA 0.058 45.151 45.100 -0.012 0.000 0.851 18 G HN 0.391 nan 8.290 nan 0.000 0.500 19 V N 0.185 120.090 119.914 -0.016 0.000 2.686 19 V HA 0.398 4.518 4.120 -0.000 0.000 0.295 19 V C 0.569 176.641 176.094 -0.037 0.000 1.055 19 V CA -0.444 61.844 62.300 -0.020 0.000 1.050 19 V CB 1.640 33.455 31.823 -0.014 0.000 0.984 19 V HN 0.425 nan 8.190 nan 0.000 0.482 20 N N 2.899 121.572 118.700 -0.045 0.000 2.443 20 N HA 0.412 5.152 4.740 -0.000 0.000 0.269 20 N C -1.041 174.411 175.510 -0.097 0.000 0.985 20 N CA -0.278 52.729 53.050 -0.072 0.000 0.921 20 N CB 1.787 40.237 38.487 -0.062 0.000 1.195 20 N HN 0.362 nan 8.380 nan 0.000 0.492 21 V N 5.287 125.128 119.914 -0.121 0.000 2.294 21 V HA 0.426 4.545 4.120 -0.000 0.000 0.272 21 V C 0.245 176.231 176.094 -0.180 0.000 1.027 21 V CA -0.571 61.650 62.300 -0.131 0.000 0.823 21 V CB 0.128 31.884 31.823 -0.113 0.000 1.030 21 V HN 0.498 nan 8.190 nan 0.000 0.457 22 I N 4.064 124.516 120.570 -0.196 0.000 2.321 22 I HA 0.543 4.713 4.170 -0.000 0.000 0.291 22 I C 1.006 177.025 176.117 -0.162 0.000 0.998 22 I CA -0.150 60.999 61.300 -0.253 0.000 1.227 22 I CB 1.482 39.217 38.000 -0.441 0.000 1.368 22 I HN 0.619 nan 8.210 nan 0.000 0.466 23 G N 6.802 115.554 108.800 -0.080 0.000 2.338 23 G HA2 0.600 4.560 3.960 -0.000 0.000 0.298 23 G HA3 0.600 4.560 3.960 -0.000 0.000 0.298 23 G C -0.867 174.173 174.900 0.233 0.000 1.140 23 G CA -0.294 44.856 45.100 0.083 0.000 0.860 23 G HN 0.247 nan 8.290 nan 0.000 0.470 24 L N 1.353 122.702 121.223 0.210 0.000 2.342 24 L HA 0.625 4.965 4.340 -0.000 0.000 0.271 24 L C 1.074 178.011 176.870 0.112 0.000 1.008 24 L CA -0.736 54.219 54.840 0.191 0.000 0.818 24 L CB 1.977 44.109 42.059 0.121 0.000 1.296 24 L HN 0.749 nan 8.230 nan 0.000 0.427 33 H N -0.924 118.259 119.070 0.189 0.000 2.428 33 H HA 0.032 4.588 4.556 -0.000 0.000 0.296 33 H C 0.514 175.951 175.328 0.182 0.000 1.062 33 H CA 1.813 57.956 56.048 0.158 0.000 1.350 33 H CB 0.136 29.981 29.762 0.139 0.000 1.403 33 H HN 0.247 nan 8.280 nan 0.000 0.533 34 H N 0.543 119.259 119.070 -0.591 0.000 2.991 34 H HA 0.383 4.939 4.556 -0.000 0.000 0.304 34 H C -1.116 174.073 175.328 -0.231 0.000 1.040 34 H CA -0.683 55.071 56.048 -0.489 0.000 1.410 34 H CB 1.205 30.573 29.762 -0.657 0.000 1.529 34 H HN 0.324 nan 8.280 nan 0.000 0.509 35 S N 3.720 119.172 115.700 -0.412 0.000 2.617 35 S HA 0.548 5.017 4.470 -0.000 0.000 0.283 35 S C -0.548 173.739 174.600 -0.520 0.000 1.189 35 S CA -0.566 57.410 58.200 -0.374 0.000 1.036 35 S CB 1.127 64.217 63.200 -0.185 0.000 1.014 35 S HN 0.713 nan 8.310 nan 0.000 0.522 36 E N 0.883 120.873 120.200 -0.350 0.000 2.334 36 E HA 0.480 4.830 4.350 -0.000 0.000 0.280 36 E C -0.667 175.839 176.600 -0.156 0.000 0.899 36 E CA -0.315 55.918 56.400 -0.278 0.000 0.813 36 E CB 1.097 30.628 29.700 -0.282 0.000 1.318 36 E HN 0.762 nan 8.360 nan 0.000 0.399 37 K N 3.392 123.725 120.400 -0.112 0.000 2.218 37 K HA 0.665 4.984 4.320 -0.000 0.000 0.276 37 K C -0.592 175.973 176.600 -0.057 0.000 1.022 37 K CA -0.165 56.078 56.287 -0.073 0.000 0.946 37 K CB 0.608 33.076 32.500 -0.054 0.000 1.000 37 K HN 0.511 nan 8.250 nan 0.000 0.468 38 L N 2.162 123.359 121.223 -0.044 0.000 2.386 38 L HA 0.417 4.757 4.340 -0.000 0.000 0.271 38 L C -0.962 175.896 176.870 -0.020 0.000 0.993 38 L CA -1.172 53.649 54.840 -0.031 0.000 0.819 38 L CB 2.535 44.577 42.059 -0.028 0.000 1.294 38 L HN 0.769 nan 8.230 nan 0.000 0.414 39 D N 1.725 122.115 120.400 -0.016 0.000 2.217 39 D HA 0.163 4.803 4.640 -0.000 0.000 0.248 39 D C -0.306 175.990 176.300 -0.006 0.000 1.008 39 D CA -0.574 53.420 54.000 -0.011 0.000 0.914 39 D CB 1.760 42.553 40.800 -0.011 0.000 1.182 39 D HN 0.246 nan 8.370 nan 0.000 0.451 40 K N 0.340 120.737 120.400 -0.004 0.000 2.441 40 K HA 0.087 4.406 4.320 -0.000 0.000 0.273 40 K C 0.933 177.533 176.600 -0.001 0.000 1.090 40 K CA 1.127 57.413 56.287 -0.001 0.000 1.158 40 K CB -0.359 32.139 32.500 -0.002 0.000 0.847 40 K HN 0.623 nan 8.250 nan 0.000 0.483 41 G N 2.765 111.567 108.800 0.003 0.000 2.213 41 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.236 41 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.236 41 G C -0.176 174.726 174.900 0.004 0.000 0.991 41 G CA 0.158 45.259 45.100 0.002 0.000 0.629 41 G HN 0.665 nan 8.290 nan 0.000 0.517 42 E N -0.179 120.022 120.200 0.002 0.000 2.373 42 E HA 0.513 4.862 4.350 -0.000 0.000 0.263 42 E C -0.196 176.407 176.600 0.005 0.000 1.073 42 E CA -0.193 56.206 56.400 -0.001 0.000 0.894 42 E CB 1.816 31.512 29.700 -0.008 0.000 1.008 42 E HN 0.130 nan 8.360 nan 0.000 0.420 43 V N 3.489 123.405 119.914 0.002 0.000 2.540 43 V HA 0.301 4.421 4.120 -0.000 0.000 0.302 43 V C -0.910 175.179 176.094 -0.008 0.000 1.035 43 V CA -0.790 61.514 62.300 0.007 0.000 0.873 43 V CB 1.613 33.446 31.823 0.016 0.000 0.992 43 V HN 0.418 nan 8.190 nan 0.000 0.428 44 L N 6.308 127.525 121.223 -0.009 0.000 2.322 44 L HA 0.640 4.980 4.340 -0.000 0.000 0.281 44 L C -0.629 176.228 176.870 -0.022 0.000 1.014 44 L CA -0.139 54.687 54.840 -0.025 0.000 0.815 44 L CB 1.558 43.597 42.059 -0.034 0.000 1.247 44 L HN 0.460 nan 8.230 nan 0.000 0.421 45 I N 5.174 125.717 120.570 -0.046 0.000 2.337 45 I HA 0.493 4.663 4.170 -0.000 0.000 0.285 45 I C 0.133 176.214 176.117 -0.060 0.000 1.041 45 I CA -0.523 60.742 61.300 -0.058 0.000 1.199 45 I CB 0.672 38.566 38.000 -0.176 0.000 1.370 45 I HN 0.684 nan 8.210 nan 0.000 0.470 46 A N 6.548 129.354 122.820 -0.024 0.000 2.276 46 A HA 0.548 4.867 4.320 -0.000 0.000 0.316 46 A C -0.129 177.419 177.584 -0.059 0.000 1.229 46 A CA -0.503 51.490 52.037 -0.074 0.000 0.851 46 A CB 1.261 20.181 19.000 -0.134 0.000 1.165 46 A HN 0.760 nan 8.150 nan 0.000 0.513 47 Q N 1.477 121.243 119.800 -0.057 0.000 2.235 47 Q HA 0.550 4.890 4.340 -0.000 0.000 0.256 47 Q C -1.518 174.428 176.000 -0.089 0.000 0.951 47 Q CA -0.608 55.203 55.803 0.012 0.000 0.890 47 Q CB 0.981 29.761 28.738 0.071 0.000 1.279 47 Q HN 0.621 nan 8.270 nan 0.000 0.444 48 F N 1.741 121.739 119.950 0.080 0.000 2.472 48 F HA 0.135 4.661 4.527 -0.000 0.000 0.364 48 F C 1.118 176.957 175.800 0.066 0.000 1.090 48 F CA 0.103 58.141 58.000 0.064 0.000 1.188 48 F CB 1.037 40.064 39.000 0.045 0.000 1.105 48 F HN 0.474 nan 8.300 nan 0.000 0.536 49 T N -0.634 114.069 114.554 0.247 0.000 2.880 49 T HA 0.274 4.624 4.350 -0.000 0.000 0.279 49 T C 1.138 175.962 174.700 0.206 0.000 0.990 49 T CA -0.238 61.979 62.100 0.196 0.000 0.938 49 T CB 1.149 70.115 68.868 0.163 0.000 1.206 49 T HN 0.696 nan 8.240 nan 0.000 0.573 50 E N -0.102 120.206 120.200 0.179 0.000 2.072 50 E HA -0.198 4.151 4.350 -0.000 0.000 0.190 50 E C 1.764 178.412 176.600 0.081 0.000 0.982 50 E CA 1.217 57.679 56.400 0.104 0.000 0.803 50 E CB -0.767 28.963 29.700 0.050 0.000 0.755 50 E HN 0.807 nan 8.360 nan 0.000 0.453 51 H N 0.555 119.649 119.070 0.040 0.000 2.426 51 H HA 0.007 4.562 4.556 -0.000 0.000 0.298 51 H C 0.178 175.517 175.328 0.018 0.000 1.107 51 H CA 1.647 57.702 56.048 0.012 0.000 1.298 51 H CB -0.023 29.763 29.762 0.041 0.000 1.377 51 H HN 0.063 nan 8.280 nan 0.000 0.519 52 T N -0.106 114.586 114.554 0.230 0.000 2.874 52 T HA 0.166 4.515 4.350 -0.000 0.000 0.321 52 T C 0.987 175.861 174.700 0.291 0.000 1.075 52 T CA -0.030 62.217 62.100 0.244 0.000 0.966 52 T CB 1.166 70.183 68.868 0.249 0.000 1.001 52 T HN 0.384 nan 8.240 nan 0.000 0.476 53 S N 2.417 118.235 115.700 0.197 0.000 2.388 53 S HA 0.398 4.868 4.470 -0.000 0.000 0.223 53 S C 0.985 175.722 174.600 0.229 0.000 1.034 53 S CA -0.029 58.261 58.200 0.150 0.000 0.963 53 S CB 0.187 63.425 63.200 0.064 0.000 0.827 53 S HN 0.754 nan 8.310 nan 0.000 0.481 54 A N 0.303 123.280 122.820 0.261 0.000 2.469 54 A HA 0.820 5.140 4.320 -0.000 0.000 0.299 54 A C -1.182 176.537 177.584 0.224 0.000 1.098 54 A CA -0.887 51.319 52.037 0.281 0.000 0.737 54 A CB 1.139 20.227 19.000 0.147 0.000 1.312 54 A HN 0.389 nan 8.150 nan 0.000 0.414 55 I N 1.154 121.831 120.570 0.179 0.000 2.466 55 I HA 0.374 4.544 4.170 -0.000 0.000 0.289 55 I C -0.184 175.934 176.117 0.002 0.000 1.026 55 I CA -0.370 60.944 61.300 0.023 0.000 1.078 55 I CB 2.089 40.029 38.000 -0.100 0.000 1.249 55 I HN 0.660 nan 8.210 nan 0.000 0.429 56 K N 5.824 126.188 120.400 -0.061 0.000 2.182 56 K HA 0.701 5.021 4.320 -0.000 0.000 0.262 56 K C -1.463 175.086 176.600 -0.084 0.000 0.957 56 K CA -0.531 55.713 56.287 -0.071 0.000 0.842 56 K CB 1.881 34.305 32.500 -0.127 0.000 1.099 56 K HN 0.384 nan 8.250 nan 0.000 0.438 57 V N 3.134 123.018 119.914 -0.051 0.000 2.378 57 V HA 0.489 4.609 4.120 -0.000 0.000 0.288 57 V C -0.041 176.035 176.094 -0.030 0.000 1.016 57 V CA -0.788 61.483 62.300 -0.047 0.000 0.840 57 V CB 1.099 32.903 31.823 -0.032 0.000 0.994 57 V HN 0.873 nan 8.190 nan 0.000 0.431 58 R N 2.617 123.096 120.500 -0.035 0.000 2.295 58 R HA 0.899 5.239 4.340 -0.000 0.000 0.324 58 R C 0.375 176.670 176.300 -0.009 0.000 0.968 58 R CA 0.062 56.154 56.100 -0.013 0.000 0.837 58 R CB 1.233 31.527 30.300 -0.009 0.000 1.133 58 R HN 2.071 nan 8.270 nan 0.000 0.450 59 G N 1.295 110.096 108.800 0.002 0.000 2.355 59 G HA2 0.067 4.027 3.960 -0.000 0.000 0.619 59 G HA3 0.067 4.027 3.960 -0.000 0.000 0.619 59 G C -1.359 173.549 174.900 0.013 0.000 1.337 59 G CA -1.059 44.044 45.100 0.005 0.000 0.993 59 G HN 0.585 nan 8.290 nan 0.000 0.599 60 K N 0.560 120.970 120.400 0.017 0.000 2.310 60 K HA 0.616 4.936 4.320 -0.000 0.000 0.290 60 K C 0.225 176.847 176.600 0.037 0.000 1.077 60 K CA 0.478 56.782 56.287 0.027 0.000 0.922 60 K CB 1.118 33.633 32.500 0.024 0.000 1.057 60 K HN 1.257 nan 8.250 nan 0.000 0.479 61 A N 3.432 126.283 122.820 0.052 0.000 2.539 61 A HA 0.445 4.764 4.320 -0.000 0.000 0.296 61 A C -1.921 175.743 177.584 0.132 0.000 1.073 61 A CA -0.772 51.309 52.037 0.073 0.000 0.700 61 A CB 1.103 20.125 19.000 0.038 0.000 1.296 61 A HN 0.599 nan 8.150 nan 0.000 0.405 62 Y N 1.455 121.756 120.300 0.002 0.000 2.328 62 Y HA 0.706 5.256 4.550 -0.000 0.000 0.337 62 Y C -0.722 175.184 175.900 0.010 0.000 1.008 62 Y CA -0.817 57.287 58.100 0.007 0.000 1.129 62 Y CB 0.845 39.310 38.460 0.007 0.000 1.185 62 Y HN 0.506 nan 8.280 nan 0.000 0.476 63 I N 6.315 126.656 120.570 -0.381 0.000 2.436 63 I HA 0.341 4.511 4.170 -0.000 0.000 0.289 63 I C -1.017 174.864 176.117 -0.392 0.000 1.010 63 I CA -0.778 60.356 61.300 -0.277 0.000 1.098 63 I CB 1.932 39.848 38.000 -0.139 0.000 1.266 63 I HN 0.488 nan 8.210 nan 0.000 0.434 64 Q N 4.981 124.626 119.800 -0.257 0.000 2.322 64 Q HA 0.579 4.919 4.340 -0.000 0.000 0.265 64 Q C -0.509 175.411 176.000 -0.134 0.000 0.985 64 Q CA -0.776 54.908 55.803 -0.198 0.000 0.849 64 Q CB 2.510 31.178 28.738 -0.115 0.000 1.274 64 Q HN 0.753 nan 8.270 nan 0.000 0.449 65 T N -2.205 112.261 114.554 -0.148 0.000 2.907 65 T HA 0.351 4.700 4.350 -0.000 0.000 0.290 65 T C 0.699 175.255 174.700 -0.240 0.000 1.066 65 T CA -1.005 60.974 62.100 -0.200 0.000 1.012 65 T CB 1.652 70.418 68.868 -0.170 0.000 1.184 65 T HN 0.710 nan 8.240 nan 0.000 0.522 66 R N -0.330 119.953 120.500 -0.361 0.000 2.204 66 R HA -0.200 4.139 4.340 -0.000 0.000 0.253 66 R C 1.015 177.210 176.300 -0.176 0.000 1.172 66 R CA 1.773 57.681 56.100 -0.319 0.000 0.994 66 R CB -0.450 29.614 30.300 -0.393 0.000 0.874 66 R HN 0.694 nan 8.270 nan 0.000 0.462 67 H N -1.053 117.974 119.070 -0.073 0.000 2.517 67 H HA 0.334 4.889 4.556 -0.000 0.000 0.282 67 H C 0.918 176.217 175.328 -0.049 0.000 1.023 67 H CA 0.673 56.690 56.048 -0.053 0.000 1.169 67 H CB 0.442 30.178 29.762 -0.043 0.000 1.454 67 H HN 0.496 nan 8.280 nan 0.000 0.556 68 G N 0.163 108.977 108.800 0.023 0.000 2.409 68 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.421 68 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.421 68 G C -0.517 174.350 174.900 -0.055 0.000 1.259 68 G CA -0.438 44.659 45.100 -0.004 0.000 1.011 68 G HN 0.452 nan 8.290 nan 0.000 0.497 69 V N -1.220 118.654 119.914 -0.067 0.000 2.837 69 V HA 0.943 5.062 4.120 -0.000 0.000 0.310 69 V C 0.365 176.386 176.094 -0.121 0.000 1.059 69 V CA -0.191 62.003 62.300 -0.177 0.000 1.004 69 V CB 1.553 33.241 31.823 -0.225 0.000 1.045 69 V HN 1.829 nan 8.190 nan 0.000 0.465 70 I N 1.150 121.606 120.570 -0.189 0.000 2.908 70 I HA 0.535 4.705 4.170 -0.000 0.000 0.300 70 I C -1.163 174.907 176.117 -0.078 0.000 1.385 70 I CA -0.418 60.834 61.300 -0.081 0.000 1.004 70 I CB 2.228 40.201 38.000 -0.044 0.000 1.309 70 I HN 1.028 nan 8.210 nan 0.000 0.449 71 E N 3.944 124.154 120.200 0.017 0.000 2.176 71 E HA 0.495 4.844 4.350 -0.000 0.000 0.267 71 E C -1.209 175.415 176.600 0.041 0.000 0.893 71 E CA -0.652 55.791 56.400 0.070 0.000 0.761 71 E CB 1.489 31.262 29.700 0.123 0.000 1.133 71 E HN 0.553 nan 8.360 nan 0.000 0.409 72 S N 3.695 119.417 115.700 0.037 0.000 2.499 72 S HA 0.362 4.832 4.470 -0.000 0.000 0.279 72 S C -0.110 174.509 174.600 0.032 0.000 1.219 72 S CA -0.786 57.429 58.200 0.026 0.000 1.062 72 S CB 1.442 64.650 63.200 0.015 0.000 0.978 72 S HN 0.520 nan 8.310 nan 0.000 0.489 73 E N 0.000 120.216 120.200 0.027 0.000 2.725 73 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 73 E CA 0.000 56.416 56.400 0.026 0.000 0.976 73 E CB 0.000 29.715 29.700 0.025 0.000 0.812 73 E HN 0.000 nan 8.360 nan 0.000 0.440