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_T DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTR XXXXXFHHSE KLDKGEVLIA QFTEHTSAIK DATA SEQUENCE VRGKAYIQTR HGVIESEG 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 0.000 174.688 174.600 0.147 0.000 1.055 7 S CA 0.000 58.264 58.200 0.106 0.000 1.107 7 S CB 0.000 63.249 63.200 0.082 0.000 0.593 8 D N 1.433 121.920 120.400 0.145 0.000 2.294 8 D HA 0.683 5.325 4.640 0.003 0.000 0.250 8 D C -0.317 176.136 176.300 0.256 0.000 1.058 8 D CA -0.105 53.957 54.000 0.103 0.000 0.950 8 D CB 0.883 41.667 40.800 -0.026 0.000 1.158 8 D HN 0.234 nan 8.370 nan 0.000 0.453 9 F N -0.064 119.942 119.950 0.093 0.000 2.629 9 F HA 0.652 5.181 4.527 0.004 0.000 0.316 9 F C -1.094 174.704 175.800 -0.002 0.000 1.081 9 F CA -1.238 56.780 58.000 0.029 0.000 0.954 9 F CB 0.763 39.758 39.000 -0.009 0.000 1.337 9 F HN 0.078 nan 8.300 nan 0.000 0.474 10 V N 0.097 120.146 119.914 0.225 0.000 2.680 10 V HA 0.852 4.974 4.120 0.003 0.000 0.309 10 V C -1.340 174.871 176.094 0.196 0.000 1.052 10 V CA -1.003 61.365 62.300 0.113 0.000 0.908 10 V CB 1.242 33.063 31.823 -0.003 0.000 1.001 10 V HN 0.869 nan 8.190 nan 0.000 0.431 11 V N 5.649 125.650 119.914 0.146 0.000 2.394 11 V HA 0.560 4.682 4.120 0.003 0.000 0.282 11 V C -0.126 175.988 176.094 0.033 0.000 1.031 11 V CA -0.227 62.139 62.300 0.109 0.000 0.881 11 V CB 1.249 33.152 31.823 0.133 0.000 0.982 11 V HN 0.811 nan 8.190 nan 0.000 0.451 12 I N 5.091 125.677 120.570 0.027 0.000 2.447 12 I HA 0.476 4.648 4.170 0.003 0.000 0.287 12 I C -0.249 175.895 176.117 0.044 0.000 1.023 12 I CA -0.518 60.793 61.300 0.019 0.000 1.083 12 I CB 1.769 39.766 38.000 -0.005 0.000 1.245 12 I HN 0.476 nan 8.210 nan 0.000 0.434 13 K N 5.443 125.895 120.400 0.086 0.000 2.235 13 K HA 0.732 5.054 4.320 0.003 0.000 0.266 13 K C -0.539 176.108 176.600 0.079 0.000 0.980 13 K CA -0.522 55.821 56.287 0.093 0.000 0.849 13 K CB 1.674 34.261 32.500 0.145 0.000 1.098 13 K HN 0.732 nan 8.250 nan 0.000 0.445 14 A N 5.194 128.040 122.820 0.043 0.000 2.409 14 A HA 0.246 4.568 4.320 0.003 0.000 0.267 14 A C 0.578 178.180 177.584 0.030 0.000 1.127 14 A CA -0.340 51.716 52.037 0.031 0.000 0.795 14 A CB 0.069 19.076 19.000 0.013 0.000 1.061 14 A HN 0.930 nan 8.150 nan 0.000 0.502 15 L N 1.420 122.663 121.223 0.033 0.000 2.585 15 L HA 0.185 4.527 4.340 0.003 0.000 0.226 15 L C 1.016 177.894 176.870 0.012 0.000 1.113 15 L CA 0.345 55.198 54.840 0.022 0.000 0.876 15 L CB -0.247 41.830 42.059 0.030 0.000 1.072 15 L HN 0.951 nan 8.230 nan 0.000 0.468 16 E N -2.120 118.087 120.200 0.012 0.000 2.459 16 E HA 0.313 4.665 4.350 0.003 0.000 0.275 16 E C -1.324 175.279 176.600 0.005 0.000 0.987 16 E CA -0.995 55.410 56.400 0.007 0.000 0.828 16 E CB 1.191 30.897 29.700 0.009 0.000 1.428 16 E HN -0.219 nan 8.360 nan 0.000 0.457 17 D N -0.463 119.938 120.400 0.003 0.000 2.344 17 D HA 0.326 4.968 4.640 0.003 0.000 0.244 17 D C 0.631 176.932 176.300 0.001 0.000 1.134 17 D CA 1.193 55.194 54.000 0.001 0.000 0.930 17 D CB 1.151 41.951 40.800 0.000 0.000 1.175 17 D HN 0.824 nan 8.370 nan 0.000 0.437 18 G N 0.253 109.051 108.800 -0.003 0.000 2.246 18 G HA2 -0.221 3.741 3.960 0.003 0.000 0.273 18 G HA3 -0.221 3.741 3.960 0.003 0.000 0.273 18 G C 0.229 175.126 174.900 -0.004 0.000 1.055 18 G CA 0.065 45.163 45.100 -0.003 0.000 0.851 18 G HN 0.395 nan 8.290 nan 0.000 0.500 19 V N 0.171 120.080 119.914 -0.008 0.000 2.686 19 V HA 0.399 4.521 4.120 0.003 0.000 0.295 19 V C 0.579 176.655 176.094 -0.029 0.000 1.055 19 V CA -0.420 61.873 62.300 -0.012 0.000 1.050 19 V CB 1.625 33.443 31.823 -0.007 0.000 0.984 19 V HN 0.423 nan 8.190 nan 0.000 0.482 20 N N 2.800 121.477 118.700 -0.038 0.000 2.443 20 N HA 0.425 5.167 4.740 0.003 0.000 0.269 20 N C -1.062 174.389 175.510 -0.099 0.000 0.985 20 N CA -0.288 52.719 53.050 -0.071 0.000 0.921 20 N CB 1.829 40.282 38.487 -0.057 0.000 1.195 20 N HN 0.364 nan 8.380 nan 0.000 0.492 21 V N 5.247 125.083 119.914 -0.130 0.000 2.294 21 V HA 0.433 4.555 4.120 0.003 0.000 0.272 21 V C 0.218 176.191 176.094 -0.201 0.000 1.027 21 V CA -0.575 61.644 62.300 -0.136 0.000 0.823 21 V CB 0.165 31.922 31.823 -0.110 0.000 1.030 21 V HN 0.501 nan 8.190 nan 0.000 0.457 22 I N 4.040 124.481 120.570 -0.214 0.000 2.321 22 I HA 0.558 4.730 4.170 0.003 0.000 0.291 22 I C 0.990 177.006 176.117 -0.169 0.000 0.998 22 I CA -0.159 60.961 61.300 -0.301 0.000 1.227 22 I CB 1.516 39.252 38.000 -0.439 0.000 1.368 22 I HN 0.621 nan 8.210 nan 0.000 0.466 23 G N 6.698 115.432 108.800 -0.110 0.000 2.338 23 G HA2 0.615 4.577 3.960 0.003 0.000 0.298 23 G HA3 0.615 4.577 3.960 0.003 0.000 0.298 23 G C -0.879 174.057 174.900 0.060 0.000 1.140 23 G CA -0.268 44.838 45.100 0.010 0.000 0.860 23 G HN 0.245 nan 8.290 nan 0.000 0.470 24 L N 1.105 122.380 121.223 0.086 0.000 2.319 24 L HA 0.769 5.111 4.340 0.003 0.000 0.267 24 L C 0.839 177.776 176.870 0.112 0.000 1.011 24 L CA -0.660 54.246 54.840 0.110 0.000 0.818 24 L CB 2.239 44.354 42.059 0.093 0.000 1.316 24 L HN 0.786 nan 8.230 nan 0.000 0.432 25 T N -1.452 113.157 114.554 0.092 0.000 2.864 25 T HA 0.814 5.166 4.350 0.003 0.000 0.289 25 T C 0.098 174.806 174.700 0.013 0.000 1.082 25 T CA -0.908 61.209 62.100 0.029 0.000 1.009 25 T CB 1.446 70.266 68.868 -0.080 0.000 1.234 25 T HN 0.444 nan 8.240 nan 0.000 0.526 33 H N 0.291 119.471 119.070 0.184 0.000 2.573 33 H HA 0.054 4.611 4.556 0.003 0.000 0.279 33 H C -0.528 174.920 175.328 0.200 0.000 1.066 33 H CA 1.648 57.796 56.048 0.168 0.000 1.179 33 H CB -0.139 29.706 29.762 0.137 0.000 1.303 33 H HN 0.387 nan 8.280 nan 0.000 0.626 34 H N -1.020 118.078 119.070 0.046 0.000 3.952 34 H HA 0.079 4.637 4.556 0.004 0.000 0.494 34 H C -1.338 173.912 175.328 -0.131 0.000 1.826 34 H CA -0.342 55.691 56.048 -0.025 0.000 1.639 34 H CB 0.099 29.867 29.762 0.009 0.000 2.914 34 H HN 0.097 nan 8.280 nan 0.000 0.375 35 S N 3.536 118.984 115.700 -0.420 0.000 2.617 35 S HA 0.668 5.140 4.470 0.003 0.000 0.283 35 S C -0.524 173.761 174.600 -0.525 0.000 1.189 35 S CA -0.440 57.483 58.200 -0.462 0.000 1.036 35 S CB 1.489 64.502 63.200 -0.312 0.000 1.014 35 S HN 0.609 nan 8.310 nan 0.000 0.522 36 E N 1.772 121.757 120.200 -0.358 0.000 2.334 36 E HA 0.326 4.678 4.350 0.003 0.000 0.280 36 E C -1.506 175.005 176.600 -0.148 0.000 0.899 36 E CA -0.260 55.981 56.400 -0.264 0.000 0.813 36 E CB 1.051 30.597 29.700 -0.256 0.000 1.318 36 E HN 0.626 nan 8.360 nan 0.000 0.399 37 K N 1.962 122.301 120.400 -0.100 0.000 2.218 37 K HA 0.713 5.035 4.320 0.003 0.000 0.276 37 K C -0.545 176.027 176.600 -0.047 0.000 1.022 37 K CA -0.134 56.116 56.287 -0.062 0.000 0.946 37 K CB 0.875 33.352 32.500 -0.039 0.000 1.000 37 K HN 0.397 nan 8.250 nan 0.000 0.468 38 L N 1.612 122.814 121.223 -0.035 0.000 2.386 38 L HA 0.498 4.840 4.340 0.003 0.000 0.271 38 L C -0.661 176.201 176.870 -0.014 0.000 0.993 38 L CA -1.116 53.710 54.840 -0.024 0.000 0.819 38 L CB 1.653 nan 42.059 nan 0.000 1.294 38 L HN 0.598 nan 8.230 nan 0.000 0.414 39 D N 1.894 122.288 120.400 -0.010 0.000 2.217 39 D HA 0.602 5.244 4.640 0.003 0.000 0.248 39 D C 0.616 176.915 176.300 -0.002 0.000 1.008 39 D CA 0.425 54.422 54.000 -0.005 0.000 0.914 39 D CB 1.740 42.537 40.800 -0.006 0.000 1.182 39 D HN 0.965 nan 8.370 nan 0.000 0.451 40 K N 0.305 120.705 120.400 0.000 0.000 2.441 40 K HA 0.338 4.660 4.320 0.003 0.000 0.273 40 K C 1.188 177.788 176.600 0.001 0.000 1.090 40 K CA 0.607 56.895 56.287 0.002 0.000 1.158 40 K CB -1.199 nan 32.500 nan 0.000 0.847 40 K HN 0.827 nan 8.250 nan 0.000 0.483 41 G N 1.337 110.139 108.800 0.004 0.000 2.194 41 G HA2 -0.212 3.750 3.960 0.003 0.000 0.236 41 G HA3 -0.212 3.750 3.960 0.003 0.000 0.236 41 G C 0.203 175.107 174.900 0.006 0.000 0.987 41 G CA 0.294 45.396 45.100 0.004 0.000 0.635 41 G HN 0.841 nan 8.290 nan 0.000 0.520 42 E N -0.295 119.907 120.200 0.005 0.000 2.373 42 E HA 0.528 4.880 4.350 0.003 0.000 0.263 42 E C -0.189 176.416 176.600 0.008 0.000 1.073 42 E CA -0.247 56.154 56.400 0.002 0.000 0.894 42 E CB 1.813 31.511 29.700 -0.004 0.000 1.008 42 E HN 0.129 nan 8.360 nan 0.000 0.420 43 V N 3.415 123.332 119.914 0.004 0.000 2.588 43 V HA 0.305 4.427 4.120 0.003 0.000 0.304 43 V C -0.958 175.133 176.094 -0.006 0.000 1.042 43 V CA -0.796 61.510 62.300 0.010 0.000 0.877 43 V CB 1.615 33.447 31.823 0.016 0.000 0.996 43 V HN 0.419 nan 8.190 nan 0.000 0.425 44 L N 6.294 127.513 121.223 -0.007 0.000 2.341 44 L HA 0.645 4.987 4.340 0.003 0.000 0.278 44 L C -0.642 176.215 176.870 -0.022 0.000 1.005 44 L CA -0.148 54.678 54.840 -0.022 0.000 0.818 44 L CB 1.570 43.612 42.059 -0.028 0.000 1.259 44 L HN 0.464 nan 8.230 nan 0.000 0.418 45 I N 5.163 125.704 120.570 -0.048 0.000 2.337 45 I HA 0.497 4.669 4.170 0.003 0.000 0.285 45 I C 0.138 176.215 176.117 -0.066 0.000 1.041 45 I CA -0.527 60.733 61.300 -0.067 0.000 1.199 45 I CB 0.685 38.572 38.000 -0.188 0.000 1.370 45 I HN 0.680 nan 8.210 nan 0.000 0.470 46 A N 6.521 129.327 122.820 -0.024 0.000 2.292 46 A HA 0.551 4.873 4.320 0.003 0.000 0.319 46 A C -0.137 177.419 177.584 -0.046 0.000 1.206 46 A CA -0.503 51.492 52.037 -0.070 0.000 0.835 46 A CB 1.296 20.218 19.000 -0.129 0.000 1.164 46 A HN 0.758 nan 8.150 nan 0.000 0.505 47 Q N 1.485 121.255 119.800 -0.049 0.000 2.235 47 Q HA 0.545 4.887 4.340 0.003 0.000 0.256 47 Q C -1.541 174.413 176.000 -0.077 0.000 0.951 47 Q CA -0.594 55.224 55.803 0.026 0.000 0.890 47 Q CB 1.002 29.785 28.738 0.076 0.000 1.279 47 Q HN 0.625 nan 8.270 nan 0.000 0.444 48 F N 1.772 121.763 119.950 0.068 0.000 2.472 48 F HA 0.130 4.659 4.527 0.002 0.000 0.364 48 F C 1.158 176.986 175.800 0.048 0.000 1.090 48 F CA 0.113 58.142 58.000 0.048 0.000 1.188 48 F CB 1.059 40.077 39.000 0.031 0.000 1.105 48 F HN 0.481 nan 8.300 nan 0.000 0.536 49 T N -0.621 114.065 114.554 0.220 0.000 2.880 49 T HA 0.265 4.617 4.350 0.003 0.000 0.279 49 T C 1.146 175.956 174.700 0.183 0.000 0.990 49 T CA -0.217 61.986 62.100 0.171 0.000 0.938 49 T CB 1.106 70.052 68.868 0.130 0.000 1.206 49 T HN 0.699 nan 8.240 nan 0.000 0.573 50 E N -0.135 120.159 120.200 0.157 0.000 2.072 50 E HA -0.191 4.161 4.350 0.003 0.000 0.190 50 E C 1.793 178.427 176.600 0.056 0.000 0.982 50 E CA 1.180 57.630 56.400 0.084 0.000 0.803 50 E CB -0.782 28.937 29.700 0.032 0.000 0.755 50 E HN 0.806 nan 8.360 nan 0.000 0.453 51 H N 0.613 119.687 119.070 0.006 0.000 2.426 51 H HA -0.009 4.548 4.556 0.003 0.000 0.298 51 H C 0.208 175.536 175.328 -0.000 0.000 1.107 51 H CA 1.676 57.709 56.048 -0.027 0.000 1.298 51 H CB -0.059 29.683 29.762 -0.034 0.000 1.377 51 H HN 0.066 nan 8.280 nan 0.000 0.519 52 T N -0.042 114.624 114.554 0.186 0.000 2.874 52 T HA 0.161 4.513 4.350 0.003 0.000 0.321 52 T C 1.012 175.872 174.700 0.267 0.000 1.075 52 T CA -0.003 62.210 62.100 0.189 0.000 0.966 52 T CB 1.120 70.078 68.868 0.150 0.000 1.001 52 T HN 0.395 nan 8.240 nan 0.000 0.476 53 S N 2.517 118.329 115.700 0.187 0.000 2.362 53 S HA 0.349 4.822 4.470 0.003 0.000 0.221 53 S C 1.007 175.754 174.600 0.246 0.000 1.032 53 S CA 0.035 58.328 58.200 0.154 0.000 0.973 53 S CB 0.142 63.383 63.200 0.069 0.000 0.849 53 S HN 0.750 nan 8.310 nan 0.000 0.465 54 A N 0.289 123.262 122.820 0.255 0.000 2.454 54 A HA 0.814 5.136 4.320 0.003 0.000 0.302 54 A C -1.117 176.590 177.584 0.205 0.000 1.079 54 A CA -0.897 51.307 52.037 0.277 0.000 0.731 54 A CB 1.122 20.209 19.000 0.145 0.000 1.299 54 A HN 0.403 nan 8.150 nan 0.000 0.413 55 I N 1.029 121.699 120.570 0.166 0.000 2.447 55 I HA 0.559 4.731 4.170 0.003 0.000 0.287 55 I C 0.411 176.536 176.117 0.014 0.000 1.023 55 I CA -0.433 60.875 61.300 0.013 0.000 1.083 55 I CB 1.944 39.870 38.000 -0.124 0.000 1.245 55 I HN 0.782 nan 8.210 nan 0.000 0.434 56 K N 5.341 125.726 120.400 -0.024 0.000 2.182 56 K HA 0.820 5.142 4.320 0.003 0.000 0.262 56 K C -0.992 175.580 176.600 -0.047 0.000 0.957 56 K CA -0.505 55.769 56.287 -0.022 0.000 0.842 56 K CB 1.877 34.363 32.500 -0.023 0.000 1.099 56 K HN 0.393 nan 8.250 nan 0.000 0.438 57 V N 3.098 122.996 119.914 -0.026 0.000 2.378 57 V HA 0.514 4.636 4.120 0.003 0.000 0.288 57 V C -0.111 175.975 176.094 -0.014 0.000 1.016 57 V CA -0.890 61.392 62.300 -0.029 0.000 0.840 57 V CB 1.185 32.995 31.823 -0.020 0.000 0.994 57 V HN 0.862 nan 8.190 nan 0.000 0.431 58 R N 3.150 123.638 120.500 -0.019 0.000 2.343 58 R HA 0.717 5.059 4.340 0.003 0.000 0.320 58 R C 0.162 176.463 176.300 0.001 0.000 0.956 58 R CA 0.425 56.525 56.100 -0.001 0.000 0.836 58 R CB 1.549 31.852 30.300 0.006 0.000 1.151 58 R HN 1.094 nan 8.270 nan 0.000 0.450 59 G N 0.638 109.444 108.800 0.009 0.000 2.392 59 G HA2 0.071 4.033 3.960 0.003 0.000 0.677 59 G HA3 0.071 4.033 3.960 0.003 0.000 0.677 59 G C -1.337 173.573 174.900 0.017 0.000 1.334 59 G CA -0.480 44.627 45.100 0.011 0.000 0.961 59 G HN 0.639 nan 8.290 nan 0.000 0.616 60 K N -0.746 119.666 120.400 0.020 0.000 2.315 60 K HA 0.886 5.208 4.320 0.003 0.000 0.291 60 K C 0.431 177.055 176.600 0.040 0.000 1.074 60 K CA 1.147 57.452 56.287 0.030 0.000 0.936 60 K CB 0.764 nan 32.500 nan 0.000 1.049 60 K HN 2.376 nan 8.250 nan 0.000 0.471 61 A N 2.003 124.856 122.820 0.055 0.000 2.556 61 A HA 0.716 5.038 4.320 0.003 0.000 0.294 61 A C -1.694 175.975 177.584 0.140 0.000 1.091 61 A CA -0.701 51.383 52.037 0.078 0.000 0.704 61 A CB 1.147 20.174 19.000 0.045 0.000 1.300 61 A HN 0.945 nan 8.150 nan 0.000 0.406 62 Y N 1.252 121.556 120.300 0.006 0.000 2.331 62 Y HA 0.716 5.267 4.550 0.001 0.000 0.338 62 Y C -0.761 175.148 175.900 0.014 0.000 0.992 62 Y CA -0.850 57.256 58.100 0.011 0.000 1.121 62 Y CB 0.912 39.379 38.460 0.011 0.000 1.184 62 Y HN 0.515 nan 8.280 nan 0.000 0.469 63 I N 6.225 126.589 120.570 -0.344 0.000 2.465 63 I HA 0.344 4.516 4.170 0.003 0.000 0.291 63 I C -1.013 174.881 176.117 -0.373 0.000 1.014 63 I CA -0.801 60.349 61.300 -0.250 0.000 1.093 63 I CB 1.987 39.913 38.000 -0.123 0.000 1.267 63 I HN 0.489 nan 8.210 nan 0.000 0.431 64 Q N 4.971 124.631 119.800 -0.235 0.000 2.322 64 Q HA 0.563 4.905 4.340 0.003 0.000 0.265 64 Q C -0.541 175.389 176.000 -0.117 0.000 0.985 64 Q CA -0.743 54.951 55.803 -0.181 0.000 0.849 64 Q CB 2.514 31.195 28.738 -0.095 0.000 1.274 64 Q HN 0.756 nan 8.270 nan 0.000 0.449 65 T N -2.171 112.303 114.554 -0.133 0.000 2.888 65 T HA 0.352 4.704 4.350 0.003 0.000 0.288 65 T C 0.695 175.259 174.700 -0.227 0.000 1.063 65 T CA -0.996 60.993 62.100 -0.184 0.000 1.010 65 T CB 1.624 70.397 68.868 -0.159 0.000 1.214 65 T HN 0.695 nan 8.240 nan 0.000 0.533 66 R N -0.368 119.917 120.500 -0.358 0.000 2.185 66 R HA -0.184 4.158 4.340 0.003 0.000 0.247 66 R C 1.060 177.254 176.300 -0.177 0.000 1.159 66 R CA 1.681 57.587 56.100 -0.323 0.000 0.988 66 R CB -0.454 29.601 30.300 -0.408 0.000 0.871 66 R HN 0.684 nan 8.270 nan 0.000 0.458 67 H N -0.892 118.134 119.070 -0.074 0.000 2.524 67 H HA 0.320 4.878 4.556 0.004 0.000 0.280 67 H C 0.896 176.194 175.328 -0.050 0.000 1.018 67 H CA 0.701 56.717 56.048 -0.054 0.000 1.165 67 H CB 0.329 30.064 29.762 -0.046 0.000 1.411 67 H HN 0.500 nan 8.280 nan 0.000 0.569 68 G N 0.078 108.896 108.800 0.029 0.000 2.483 68 G HA2 -0.130 3.832 3.960 0.003 0.000 0.521 68 G HA3 -0.130 3.832 3.960 0.003 0.000 0.521 68 G C -0.481 174.388 174.900 -0.051 0.000 1.278 68 G CA -0.453 44.646 45.100 -0.001 0.000 0.965 68 G HN 0.450 nan 8.290 nan 0.000 0.504 69 V N -1.316 118.557 119.914 -0.067 0.000 2.837 69 V HA 0.939 5.061 4.120 0.003 0.000 0.310 69 V C 0.403 176.421 176.094 -0.126 0.000 1.059 69 V CA -0.237 61.956 62.300 -0.178 0.000 1.004 69 V CB 1.565 33.242 31.823 -0.245 0.000 1.045 69 V HN 1.796 nan 8.190 nan 0.000 0.465 70 I N 1.136 121.590 120.570 -0.192 0.000 2.842 70 I HA 0.522 4.694 4.170 0.003 0.000 0.297 70 I C -1.107 174.964 176.117 -0.077 0.000 1.380 70 I CA -0.405 60.845 61.300 -0.083 0.000 1.018 70 I CB 2.193 40.167 38.000 -0.043 0.000 1.311 70 I HN 1.036 nan 8.210 nan 0.000 0.439 71 E N 4.221 124.431 120.200 0.016 0.000 2.187 71 E HA 0.510 4.862 4.350 0.003 0.000 0.268 71 E C -1.215 175.411 176.600 0.043 0.000 0.896 71 E CA -0.638 55.804 56.400 0.071 0.000 0.766 71 E CB 1.488 31.264 29.700 0.127 0.000 1.142 71 E HN 0.553 nan 8.360 nan 0.000 0.408 72 S N 3.261 118.985 115.700 0.040 0.000 2.480 72 S HA 0.364 4.836 4.470 0.003 0.000 0.286 72 S C -0.192 174.428 174.600 0.034 0.000 1.180 72 S CA -0.845 57.373 58.200 0.029 0.000 1.075 72 S CB 1.548 64.760 63.200 0.019 0.000 0.996 72 S HN 0.545 nan 8.310 nan 0.000 0.487 73 E N 1.793 122.010 120.200 0.028 0.000 2.101 73 E HA 0.572 4.924 4.350 0.003 0.000 0.260 73 E C 0.243 176.857 176.600 0.022 0.000 0.897 73 E CA -0.127 56.289 56.400 0.027 0.000 0.744 73 E CB 0.884 30.599 29.700 0.026 0.000 1.140 73 E HN 0.872 nan 8.360 nan 0.000 0.419 74 G N 0.000 108.813 108.800 0.021 0.000 0.000 74 G HA2 0.000 3.962 3.960 0.003 0.000 0.000 74 G HA3 0.000 3.962 3.960 0.003 0.000 0.000 74 G CA 0.000 45.111 45.100 0.018 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000