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_H DATA FIRST_RESID 6 DATA SEQUENCE NSDFVVIKAL EDGVNVIGLT XXXXXRFHHS EKLDKGEVLI AQFTEHTSAI DATA SEQUENCE KVRGKAYIQT RHGVIESEG 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 6 N HA 0.000 nan 4.740 nan 0.000 0.000 6 N C 0.000 175.545 175.510 0.058 0.000 0.000 6 N CA 0.000 53.068 53.050 0.029 0.000 0.000 6 N CB 0.000 38.500 38.487 0.021 0.000 0.000 7 S N -0.391 115.356 115.700 0.079 0.000 2.906 7 S HA 0.033 4.504 4.470 0.001 0.000 0.195 7 S C -0.911 173.790 174.600 0.169 0.000 0.778 7 S CA -0.539 57.734 58.200 0.121 0.000 0.980 7 S CB 0.572 63.829 63.200 0.096 0.000 1.469 7 S HN 0.285 nan 8.310 nan 0.000 0.550 8 D N 1.475 121.979 120.400 0.173 0.000 2.294 8 D HA 0.696 5.336 4.640 0.001 0.000 0.250 8 D C -0.306 176.165 176.300 0.285 0.000 1.058 8 D CA -0.142 53.943 54.000 0.142 0.000 0.950 8 D CB 0.899 41.703 40.800 0.007 0.000 1.158 8 D HN 0.252 nan 8.370 nan 0.000 0.453 9 F N -0.216 119.795 119.950 0.102 0.000 2.629 9 F HA 0.640 5.168 4.527 0.000 0.000 0.316 9 F C -1.041 174.762 175.800 0.005 0.000 1.081 9 F CA -1.241 56.780 58.000 0.035 0.000 0.954 9 F CB 0.794 39.792 39.000 -0.002 0.000 1.337 9 F HN 0.076 nan 8.300 nan 0.000 0.474 10 V N 0.252 120.270 119.914 0.174 0.000 2.680 10 V HA 0.836 4.956 4.120 0.001 0.000 0.309 10 V C -1.204 175.004 176.094 0.190 0.000 1.052 10 V CA -0.997 61.354 62.300 0.084 0.000 0.908 10 V CB 1.238 33.058 31.823 -0.005 0.000 1.001 10 V HN 0.860 nan 8.190 nan 0.000 0.431 11 V N 5.784 125.784 119.914 0.144 0.000 2.394 11 V HA 0.538 4.658 4.120 0.001 0.000 0.282 11 V C -0.054 176.062 176.094 0.037 0.000 1.031 11 V CA -0.188 62.181 62.300 0.116 0.000 0.881 11 V CB 1.143 33.048 31.823 0.137 0.000 0.982 11 V HN 0.804 nan 8.190 nan 0.000 0.451 12 I N 5.147 125.739 120.570 0.037 0.000 2.447 12 I HA 0.472 4.642 4.170 0.001 0.000 0.287 12 I C -0.214 175.935 176.117 0.054 0.000 1.023 12 I CA -0.501 60.816 61.300 0.028 0.000 1.083 12 I CB 1.732 39.738 38.000 0.010 0.000 1.245 12 I HN 0.476 nan 8.210 nan 0.000 0.434 13 K N 5.527 125.984 120.400 0.095 0.000 2.307 13 K HA 0.719 5.039 4.320 0.001 0.000 0.263 13 K C -0.551 176.103 176.600 0.089 0.000 0.973 13 K CA -0.527 55.822 56.287 0.104 0.000 0.846 13 K CB 1.645 34.240 32.500 0.159 0.000 1.100 13 K HN 0.735 nan 8.250 nan 0.000 0.438 14 A N 5.284 128.135 122.820 0.051 0.000 2.409 14 A HA 0.237 4.557 4.320 0.001 0.000 0.267 14 A C 0.623 178.227 177.584 0.033 0.000 1.127 14 A CA -0.323 51.736 52.037 0.036 0.000 0.795 14 A CB 0.069 19.079 19.000 0.017 0.000 1.061 14 A HN 0.936 nan 8.150 nan 0.000 0.502 15 L N 1.434 122.678 121.223 0.035 0.000 2.585 15 L HA 0.173 4.514 4.340 0.001 0.000 0.226 15 L C 1.062 177.939 176.870 0.011 0.000 1.113 15 L CA 0.387 55.240 54.840 0.022 0.000 0.876 15 L CB -0.233 41.843 42.059 0.030 0.000 1.072 15 L HN 0.949 nan 8.230 nan 0.000 0.468 16 E N -2.040 118.166 120.200 0.010 0.000 2.459 16 E HA 0.305 4.655 4.350 0.001 0.000 0.275 16 E C -1.316 175.284 176.600 0.001 0.000 0.987 16 E CA -0.992 55.410 56.400 0.003 0.000 0.828 16 E CB 1.197 30.899 29.700 0.003 0.000 1.428 16 E HN -0.217 nan 8.360 nan 0.000 0.457 17 D N -0.411 119.987 120.400 -0.003 0.000 2.344 17 D HA 0.319 4.960 4.640 0.001 0.000 0.244 17 D C 0.643 176.938 176.300 -0.008 0.000 1.134 17 D CA 1.225 55.222 54.000 -0.006 0.000 0.930 17 D CB 1.105 41.901 40.800 -0.007 0.000 1.175 17 D HN 0.822 nan 8.370 nan 0.000 0.437 18 G N 0.257 109.050 108.800 -0.012 0.000 2.246 18 G HA2 -0.220 3.740 3.960 0.001 0.000 0.273 18 G HA3 -0.220 3.740 3.960 0.001 0.000 0.273 18 G C 0.207 175.097 174.900 -0.018 0.000 1.055 18 G CA 0.059 45.148 45.100 -0.017 0.000 0.851 18 G HN 0.395 nan 8.290 nan 0.000 0.500 19 V N 0.200 120.105 119.914 -0.015 0.000 2.686 19 V HA 0.408 4.528 4.120 0.001 0.000 0.295 19 V C 0.556 176.635 176.094 -0.025 0.000 1.055 19 V CA -0.477 61.815 62.300 -0.014 0.000 1.050 19 V CB 1.639 33.460 31.823 -0.004 0.000 0.984 19 V HN 0.420 nan 8.190 nan 0.000 0.482 20 N N 2.952 121.636 118.700 -0.028 0.000 2.443 20 N HA 0.426 5.166 4.740 0.001 0.000 0.269 20 N C -1.050 174.437 175.510 -0.038 0.000 0.985 20 N CA -0.279 52.746 53.050 -0.041 0.000 0.921 20 N CB 1.818 40.278 38.487 -0.045 0.000 1.195 20 N HN 0.367 nan 8.380 nan 0.000 0.492 21 V N 5.233 125.115 119.914 -0.053 0.000 2.294 21 V HA 0.436 4.556 4.120 0.001 0.000 0.272 21 V C 0.209 176.270 176.094 -0.056 0.000 1.027 21 V CA -0.579 61.694 62.300 -0.045 0.000 0.823 21 V CB 0.225 32.019 31.823 -0.048 0.000 1.030 21 V HN 0.500 nan 8.190 nan 0.000 0.457 22 I N 4.098 124.659 120.570 -0.015 0.000 2.321 22 I HA 0.559 4.729 4.170 0.001 0.000 0.291 22 I C 0.984 177.147 176.117 0.076 0.000 0.998 22 I CA -0.177 61.134 61.300 0.018 0.000 1.227 22 I CB 1.533 39.561 38.000 0.046 0.000 1.368 22 I HN 0.627 nan 8.210 nan 0.000 0.466 23 G N 6.665 115.530 108.800 0.109 0.000 2.338 23 G HA2 0.609 4.570 3.960 0.001 0.000 0.298 23 G HA3 0.609 4.570 3.960 0.001 0.000 0.298 23 G C -0.846 174.201 174.900 0.245 0.000 1.140 23 G CA -0.251 44.956 45.100 0.180 0.000 0.860 23 G HN 0.244 nan 8.290 nan 0.000 0.470 24 L N 1.026 122.382 121.223 0.222 0.000 2.319 24 L HA 0.767 5.107 4.340 0.001 0.000 0.267 24 L C 0.896 177.840 176.870 0.124 0.000 1.011 24 L CA -0.645 54.303 54.840 0.181 0.000 0.818 24 L CB 2.204 44.358 42.059 0.158 0.000 1.316 24 L HN 0.789 nan 8.230 nan 0.000 0.432 32 F N 3.267 123.272 119.950 0.092 0.000 2.678 32 F HA 0.181 4.708 4.527 0.001 0.000 0.358 32 F C 2.045 177.933 175.800 0.146 0.000 1.256 32 F CA -0.028 58.033 58.000 0.103 0.000 1.278 32 F CB -0.511 38.526 39.000 0.063 0.000 1.681 32 F HN 0.610 nan 8.300 nan 0.000 0.661 33 H N 1.041 120.207 119.070 0.159 0.000 2.261 33 H HA -0.261 4.295 4.556 0.001 0.000 0.290 33 H C 0.183 175.635 175.328 0.206 0.000 1.081 33 H CA 1.914 58.053 56.048 0.151 0.000 1.196 33 H CB 0.186 30.028 29.762 0.133 0.000 1.350 33 H HN 0.436 nan 8.280 nan 0.000 0.498 34 H N 0.182 119.220 119.070 -0.054 0.000 3.013 34 H HA 0.296 4.852 4.556 0.001 0.000 0.326 34 H C -1.185 174.116 175.328 -0.045 0.000 0.973 34 H CA -0.249 55.689 56.048 -0.182 0.000 1.369 34 H CB 1.386 30.962 29.762 -0.309 0.000 1.598 34 H HN 0.206 nan 8.280 nan 0.000 0.518 35 S N 3.797 119.314 115.700 -0.304 0.000 2.617 35 S HA 0.562 5.032 4.470 0.001 0.000 0.283 35 S C -0.613 173.714 174.600 -0.456 0.000 1.189 35 S CA -0.555 57.476 58.200 -0.281 0.000 1.036 35 S CB 1.113 64.232 63.200 -0.135 0.000 1.014 35 S HN 0.717 nan 8.310 nan 0.000 0.522 36 E N 0.899 120.926 120.200 -0.289 0.000 2.334 36 E HA 0.476 4.826 4.350 0.001 0.000 0.280 36 E C -0.652 175.873 176.600 -0.124 0.000 0.899 36 E CA -0.316 55.943 56.400 -0.236 0.000 0.813 36 E CB 1.087 30.647 29.700 -0.234 0.000 1.318 36 E HN 0.762 nan 8.360 nan 0.000 0.399 37 K N 3.529 123.874 120.400 -0.093 0.000 2.218 37 K HA 0.615 4.936 4.320 0.001 0.000 0.276 37 K C -0.579 175.995 176.600 -0.043 0.000 1.022 37 K CA -0.161 56.090 56.287 -0.059 0.000 0.946 37 K CB 0.620 33.091 32.500 -0.048 0.000 1.000 37 K HN 0.527 nan 8.250 nan 0.000 0.468 38 L N 2.417 123.621 121.223 -0.032 0.000 2.385 38 L HA 0.393 4.734 4.340 0.001 0.000 0.273 38 L C -1.066 175.796 176.870 -0.013 0.000 0.990 38 L CA -1.127 53.701 54.840 -0.020 0.000 0.821 38 L CB 2.406 44.456 42.059 -0.014 0.000 1.279 38 L HN 0.797 nan 8.230 nan 0.000 0.412 39 D N 2.459 122.853 120.400 -0.010 0.000 2.217 39 D HA 0.165 4.805 4.640 0.001 0.000 0.248 39 D C -0.208 176.091 176.300 -0.002 0.000 1.008 39 D CA -0.491 53.505 54.000 -0.007 0.000 0.914 39 D CB 1.787 42.582 40.800 -0.009 0.000 1.182 39 D HN 0.232 nan 8.370 nan 0.000 0.451 40 K N 0.444 120.844 120.400 -0.002 0.000 2.441 40 K HA 0.078 4.398 4.320 0.001 0.000 0.273 40 K C 0.896 177.497 176.600 0.001 0.000 1.090 40 K CA 1.059 57.346 56.287 0.001 0.000 1.158 40 K CB -0.279 32.221 32.500 -0.001 0.000 0.847 40 K HN 0.676 nan 8.250 nan 0.000 0.483 41 G N 3.008 111.811 108.800 0.006 0.000 2.195 41 G HA2 -0.258 3.702 3.960 0.001 0.000 0.246 41 G HA3 -0.258 3.702 3.960 0.001 0.000 0.246 41 G C -0.116 174.790 174.900 0.010 0.000 0.984 41 G CA 0.128 45.232 45.100 0.006 0.000 0.633 41 G HN 0.670 nan 8.290 nan 0.000 0.525 42 E N -0.256 119.949 120.200 0.008 0.000 2.373 42 E HA 0.510 4.860 4.350 0.001 0.000 0.263 42 E C -0.212 176.397 176.600 0.015 0.000 1.073 42 E CA -0.179 56.225 56.400 0.007 0.000 0.894 42 E CB 1.788 31.488 29.700 -0.000 0.000 1.008 42 E HN 0.129 nan 8.360 nan 0.000 0.420 43 V N 3.454 123.375 119.914 0.012 0.000 2.588 43 V HA 0.294 4.414 4.120 0.001 0.000 0.304 43 V C -0.960 175.138 176.094 0.006 0.000 1.042 43 V CA -0.783 61.528 62.300 0.020 0.000 0.877 43 V CB 1.631 33.470 31.823 0.026 0.000 0.996 43 V HN 0.414 nan 8.190 nan 0.000 0.425 44 L N 6.370 127.598 121.223 0.008 0.000 2.341 44 L HA 0.644 4.985 4.340 0.001 0.000 0.278 44 L C -0.646 176.224 176.870 -0.001 0.000 1.005 44 L CA -0.140 54.697 54.840 -0.005 0.000 0.818 44 L CB 1.557 43.609 42.059 -0.010 0.000 1.259 44 L HN 0.459 nan 8.230 nan 0.000 0.418 45 I N 5.140 125.696 120.570 -0.023 0.000 2.330 45 I HA 0.512 4.682 4.170 0.001 0.000 0.286 45 I C 0.125 176.222 176.117 -0.034 0.000 1.025 45 I CA -0.525 60.756 61.300 -0.030 0.000 1.197 45 I CB 0.735 38.649 38.000 -0.144 0.000 1.358 45 I HN 0.682 nan 8.210 nan 0.000 0.467 46 A N 6.535 129.357 122.820 0.003 0.000 2.304 46 A HA 0.573 4.894 4.320 0.001 0.000 0.323 46 A C -0.191 177.372 177.584 -0.035 0.000 1.195 46 A CA -0.516 51.492 52.037 -0.048 0.000 0.826 46 A CB 1.404 20.342 19.000 -0.104 0.000 1.184 46 A HN 0.761 nan 8.150 nan 0.000 0.496 47 Q N 1.422 121.198 119.800 -0.040 0.000 2.266 47 Q HA 0.559 4.900 4.340 0.001 0.000 0.261 47 Q C -1.559 174.396 176.000 -0.075 0.000 0.985 47 Q CA -0.619 55.201 55.803 0.029 0.000 0.873 47 Q CB 1.032 29.820 28.738 0.084 0.000 1.306 47 Q HN 0.618 nan 8.270 nan 0.000 0.447 48 F N 1.776 121.782 119.950 0.093 0.000 2.472 48 F HA 0.136 4.663 4.527 0.001 0.000 0.364 48 F C 1.114 176.958 175.800 0.073 0.000 1.090 48 F CA 0.125 58.170 58.000 0.075 0.000 1.188 48 F CB 1.052 40.085 39.000 0.055 0.000 1.105 48 F HN 0.471 nan 8.300 nan 0.000 0.536 49 T N -0.582 114.122 114.554 0.251 0.000 2.884 49 T HA 0.269 4.620 4.350 0.001 0.000 0.277 49 T C 1.148 175.972 174.700 0.206 0.000 0.976 49 T CA -0.251 61.968 62.100 0.199 0.000 0.956 49 T CB 1.158 70.126 68.868 0.167 0.000 1.113 49 T HN 0.700 nan 8.240 nan 0.000 0.554 50 E N -0.057 120.247 120.200 0.174 0.000 2.072 50 E HA -0.211 4.140 4.350 0.001 0.000 0.191 50 E C 1.760 178.399 176.600 0.066 0.000 0.985 50 E CA 1.282 57.738 56.400 0.093 0.000 0.801 50 E CB -0.784 28.938 29.700 0.036 0.000 0.750 50 E HN 0.813 nan 8.360 nan 0.000 0.452 51 H N 0.545 119.627 119.070 0.020 0.000 2.426 51 H HA 0.001 4.557 4.556 0.001 0.000 0.298 51 H C 0.190 175.524 175.328 0.011 0.000 1.107 51 H CA 1.650 57.683 56.048 -0.025 0.000 1.298 51 H CB -0.035 29.716 29.762 -0.019 0.000 1.377 51 H HN 0.065 nan 8.280 nan 0.000 0.519 52 T N -0.071 114.617 114.554 0.224 0.000 2.874 52 T HA 0.163 4.514 4.350 0.001 0.000 0.321 52 T C 0.997 175.875 174.700 0.296 0.000 1.075 52 T CA -0.024 62.222 62.100 0.243 0.000 0.966 52 T CB 1.157 70.166 68.868 0.236 0.000 1.001 52 T HN 0.388 nan 8.240 nan 0.000 0.476 53 S N 2.531 118.354 115.700 0.205 0.000 2.362 53 S HA 0.370 4.840 4.470 0.001 0.000 0.221 53 S C 1.003 175.754 174.600 0.252 0.000 1.032 53 S CA -0.014 58.281 58.200 0.158 0.000 0.973 53 S CB 0.155 63.392 63.200 0.062 0.000 0.849 53 S HN 0.751 nan 8.310 nan 0.000 0.465 54 A N 0.351 123.339 122.820 0.280 0.000 2.454 54 A HA 0.816 5.137 4.320 0.001 0.000 0.302 54 A C -1.101 176.651 177.584 0.279 0.000 1.079 54 A CA -0.895 51.330 52.037 0.314 0.000 0.731 54 A CB 1.111 20.221 19.000 0.182 0.000 1.299 54 A HN 0.402 nan 8.150 nan 0.000 0.413 55 I N 1.215 121.932 120.570 0.246 0.000 2.466 55 I HA 0.384 4.555 4.170 0.001 0.000 0.289 55 I C -0.153 176.025 176.117 0.102 0.000 1.026 55 I CA -0.396 60.969 61.300 0.109 0.000 1.078 55 I CB 2.084 40.063 38.000 -0.036 0.000 1.249 55 I HN 0.682 nan 8.210 nan 0.000 0.429 56 K N 5.964 126.414 120.400 0.084 0.000 2.182 56 K HA 0.708 5.028 4.320 0.001 0.000 0.262 56 K C -1.521 175.098 176.600 0.032 0.000 0.957 56 K CA -0.524 55.803 56.287 0.066 0.000 0.842 56 K CB 1.886 34.433 32.500 0.078 0.000 1.099 56 K HN 0.399 nan 8.250 nan 0.000 0.438 57 V N 4.916 124.844 119.914 0.024 0.000 2.378 57 V HA 0.409 4.529 4.120 0.001 0.000 0.288 57 V C -0.333 175.765 176.094 0.005 0.000 1.016 57 V CA -0.832 61.474 62.300 0.009 0.000 0.840 57 V CB 1.246 33.075 31.823 0.009 0.000 0.994 57 V HN 0.744 nan 8.190 nan 0.000 0.431 58 R N 3.237 123.734 120.500 -0.005 0.000 2.343 58 R HA 0.729 5.070 4.340 0.001 0.000 0.320 58 R C 0.122 176.417 176.300 -0.008 0.000 0.956 58 R CA 0.482 56.577 56.100 -0.009 0.000 0.836 58 R CB 1.596 31.882 30.300 -0.023 0.000 1.151 58 R HN 1.097 nan 8.270 nan 0.000 0.450 59 G N 2.600 111.399 108.800 -0.002 0.000 2.381 59 G HA2 -0.129 3.831 3.960 0.001 0.000 0.672 59 G HA3 -0.129 3.831 3.960 0.001 0.000 0.672 59 G C -1.553 173.355 174.900 0.012 0.000 1.324 59 G CA -0.945 44.156 45.100 0.002 0.000 0.975 59 G HN 0.466 nan 8.290 nan 0.000 0.593 60 K N 0.568 120.978 120.400 0.016 0.000 2.310 60 K HA 0.617 4.937 4.320 0.001 0.000 0.290 60 K C 0.115 176.739 176.600 0.040 0.000 1.077 60 K CA 0.472 56.775 56.287 0.027 0.000 0.922 60 K CB 0.577 33.090 32.500 0.021 0.000 1.057 60 K HN 1.255 nan 8.250 nan 0.000 0.479 61 A N 4.006 126.861 122.820 0.058 0.000 2.587 61 A HA 0.381 4.701 4.320 0.001 0.000 0.293 61 A C -2.142 175.530 177.584 0.146 0.000 1.087 61 A CA -0.726 51.361 52.037 0.084 0.000 0.692 61 A CB 0.973 20.005 19.000 0.053 0.000 1.291 61 A HN 0.656 nan 8.150 nan 0.000 0.407 62 Y N 1.165 121.472 120.300 0.011 0.000 2.331 62 Y HA 0.724 5.274 4.550 0.001 0.000 0.338 62 Y C -0.822 175.090 175.900 0.020 0.000 0.976 62 Y CA -0.915 57.194 58.100 0.015 0.000 1.137 62 Y CB 0.944 39.413 38.460 0.014 0.000 1.172 62 Y HN 0.515 nan 8.280 nan 0.000 0.478 63 I N 6.320 126.675 120.570 -0.357 0.000 2.436 63 I HA 0.349 4.519 4.170 0.001 0.000 0.289 63 I C -0.977 174.909 176.117 -0.385 0.000 1.010 63 I CA -0.764 60.382 61.300 -0.257 0.000 1.098 63 I CB 1.914 39.842 38.000 -0.120 0.000 1.266 63 I HN 0.490 nan 8.210 nan 0.000 0.434 64 Q N 4.991 124.641 119.800 -0.251 0.000 2.316 64 Q HA 0.600 4.940 4.340 0.001 0.000 0.264 64 Q C -0.544 175.377 176.000 -0.130 0.000 0.987 64 Q CA -0.765 54.921 55.803 -0.195 0.000 0.852 64 Q CB 2.584 31.256 28.738 -0.110 0.000 1.287 64 Q HN 0.758 nan 8.270 nan 0.000 0.448 65 T N -2.236 112.232 114.554 -0.143 0.000 2.864 65 T HA 0.353 4.703 4.350 0.001 0.000 0.289 65 T C 0.628 175.190 174.700 -0.230 0.000 1.082 65 T CA -1.001 60.981 62.100 -0.196 0.000 1.009 65 T CB 1.638 70.408 68.868 -0.164 0.000 1.234 65 T HN 0.693 nan 8.240 nan 0.000 0.526 66 R N -0.372 119.916 120.500 -0.352 0.000 2.185 66 R HA -0.180 4.160 4.340 0.001 0.000 0.247 66 R C 1.042 177.250 176.300 -0.153 0.000 1.159 66 R CA 1.708 57.625 56.100 -0.306 0.000 0.988 66 R CB -0.438 29.627 30.300 -0.392 0.000 0.871 66 R HN 0.685 nan 8.270 nan 0.000 0.458 67 H N -0.977 118.052 119.070 -0.069 0.000 2.517 67 H HA 0.333 4.889 4.556 0.000 0.000 0.282 67 H C 0.873 176.173 175.328 -0.046 0.000 1.023 67 H CA 0.650 56.669 56.048 -0.049 0.000 1.169 67 H CB 0.371 30.109 29.762 -0.040 0.000 1.454 67 H HN 0.486 nan 8.280 nan 0.000 0.556 68 G N 0.142 108.960 108.800 0.030 0.000 2.483 68 G HA2 -0.137 3.824 3.960 0.001 0.000 0.521 68 G HA3 -0.137 3.824 3.960 0.001 0.000 0.521 68 G C -0.445 174.425 174.900 -0.050 0.000 1.278 68 G CA -0.444 44.656 45.100 -0.000 0.000 0.965 68 G HN 0.456 nan 8.290 nan 0.000 0.504 69 V N -1.372 118.504 119.914 -0.063 0.000 2.973 69 V HA 0.943 5.063 4.120 0.001 0.000 0.314 69 V C 0.422 176.446 176.094 -0.117 0.000 1.066 69 V CA -0.227 61.967 62.300 -0.176 0.000 1.021 69 V CB 1.589 33.264 31.823 -0.247 0.000 1.076 69 V HN 1.871 nan 8.190 nan 0.000 0.462 70 I N 0.905 121.367 120.570 -0.181 0.000 2.828 70 I HA 0.506 4.676 4.170 0.001 0.000 0.295 70 I C -1.160 174.919 176.117 -0.063 0.000 1.459 70 I CA -0.382 60.876 61.300 -0.070 0.000 1.015 70 I CB 2.183 40.163 38.000 -0.034 0.000 1.345 70 I HN 1.033 nan 8.210 nan 0.000 0.449 71 E N 4.194 124.412 120.200 0.029 0.000 2.158 71 E HA 0.496 4.846 4.350 0.001 0.000 0.271 71 E C -1.146 175.483 176.600 0.049 0.000 0.911 71 E CA -0.637 55.812 56.400 0.082 0.000 0.767 71 E CB 1.459 31.238 29.700 0.131 0.000 1.120 71 E HN 0.551 nan 8.360 nan 0.000 0.405 72 S N 3.906 119.633 115.700 0.046 0.000 2.499 72 S HA 0.300 4.770 4.470 0.001 0.000 0.279 72 S C -0.274 174.347 174.600 0.035 0.000 1.219 72 S CA -0.824 57.396 58.200 0.033 0.000 1.062 72 S CB 1.270 64.485 63.200 0.025 0.000 0.978 72 S HN 0.492 nan 8.310 nan 0.000 0.489 73 E N 2.479 122.695 120.200 0.027 0.000 2.070 73 E HA 0.467 4.818 4.350 0.001 0.000 0.261 73 E C 0.822 177.431 176.600 0.015 0.000 0.926 73 E CA -0.349 56.065 56.400 0.023 0.000 0.760 73 E CB 0.792 30.505 29.700 0.022 0.000 1.133 73 E HN 1.129 nan 8.360 nan 0.000 0.420 74 G N 0.000 108.808 108.800 0.013 0.000 5.446 74 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 74 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 74 G CA 0.000 45.104 45.100 0.006 0.000 0.502 74 G HN 0.000 nan 8.290 nan 0.000 0.925