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_J DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLXX XXXXRFHHSE 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 0.000 174.699 174.600 0.165 0.000 1.055 7 S CA 0.000 58.271 58.200 0.118 0.000 1.107 7 S CB 0.000 63.254 63.200 0.091 0.000 0.593 8 D N 1.400 121.902 120.400 0.170 0.000 2.294 8 D HA 0.684 5.323 4.640 -0.001 0.000 0.250 8 D C -0.323 176.138 176.300 0.268 0.000 1.058 8 D CA -0.119 53.961 54.000 0.133 0.000 0.950 8 D CB 0.900 41.705 40.800 0.009 0.000 1.158 8 D HN 0.240 nan 8.370 nan 0.000 0.453 9 F N -0.107 119.897 119.950 0.090 0.000 2.629 9 F HA 0.647 5.174 4.527 -0.001 0.000 0.316 9 F C -1.092 174.699 175.800 -0.015 0.000 1.081 9 F CA -1.234 56.775 58.000 0.015 0.000 0.954 9 F CB 0.812 39.802 39.000 -0.016 0.000 1.337 9 F HN 0.075 nan 8.300 nan 0.000 0.474 10 V N 0.215 120.229 119.914 0.166 0.000 2.680 10 V HA 0.841 4.960 4.120 -0.001 0.000 0.309 10 V C -1.262 174.936 176.094 0.173 0.000 1.052 10 V CA -0.995 61.349 62.300 0.073 0.000 0.908 10 V CB 1.198 33.004 31.823 -0.030 0.000 1.001 10 V HN 0.866 nan 8.190 nan 0.000 0.431 11 V N 5.772 125.765 119.914 0.132 0.000 2.394 11 V HA 0.556 4.676 4.120 -0.001 0.000 0.282 11 V C -0.091 176.022 176.094 0.030 0.000 1.031 11 V CA -0.212 62.152 62.300 0.108 0.000 0.881 11 V CB 1.215 33.118 31.823 0.133 0.000 0.982 11 V HN 0.813 nan 8.190 nan 0.000 0.451 12 I N 5.108 125.696 120.570 0.030 0.000 2.439 12 I HA 0.463 4.632 4.170 -0.001 0.000 0.285 12 I C -0.266 175.879 176.117 0.047 0.000 1.021 12 I CA -0.490 60.823 61.300 0.020 0.000 1.091 12 I CB 1.753 39.753 38.000 -0.000 0.000 1.242 12 I HN 0.484 nan 8.210 nan 0.000 0.439 13 K N 5.363 125.816 120.400 0.089 0.000 2.235 13 K HA 0.747 5.066 4.320 -0.001 0.000 0.266 13 K C -0.554 176.097 176.600 0.084 0.000 0.980 13 K CA -0.518 55.827 56.287 0.097 0.000 0.849 13 K CB 1.729 34.318 32.500 0.150 0.000 1.098 13 K HN 0.718 nan 8.250 nan 0.000 0.445 14 A N 5.174 128.023 122.820 0.048 0.000 2.362 14 A HA 0.261 4.580 4.320 -0.001 0.000 0.276 14 A C 0.590 178.195 177.584 0.034 0.000 1.153 14 A CA -0.383 51.675 52.037 0.035 0.000 0.813 14 A CB 0.098 19.108 19.000 0.017 0.000 1.081 14 A HN 0.926 nan 8.150 nan 0.000 0.507 15 L N 1.375 122.620 121.223 0.037 0.000 2.585 15 L HA 0.179 4.519 4.340 -0.001 0.000 0.226 15 L C 1.014 177.892 176.870 0.014 0.000 1.113 15 L CA 0.387 55.242 54.840 0.025 0.000 0.876 15 L CB -0.240 41.839 42.059 0.033 0.000 1.072 15 L HN 0.949 nan 8.230 nan 0.000 0.468 16 E N -2.077 118.131 120.200 0.013 0.000 2.456 16 E HA 0.307 4.656 4.350 -0.001 0.000 0.276 16 E C -1.349 175.254 176.600 0.006 0.000 0.981 16 E CA -0.993 55.411 56.400 0.008 0.000 0.814 16 E CB 1.205 30.910 29.700 0.008 0.000 1.382 16 E HN -0.215 nan 8.360 nan 0.000 0.459 17 D N -0.366 120.036 120.400 0.003 0.000 2.344 17 D HA 0.321 4.960 4.640 -0.001 0.000 0.244 17 D C 0.644 176.944 176.300 0.000 0.000 1.134 17 D CA 1.173 55.173 54.000 0.001 0.000 0.930 17 D CB 1.113 41.913 40.800 0.000 0.000 1.175 17 D HN 0.828 nan 8.370 nan 0.000 0.437 18 G N 0.225 109.024 108.800 -0.002 0.000 2.246 18 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.273 18 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.273 18 G C 0.211 175.108 174.900 -0.005 0.000 1.055 18 G CA 0.042 45.139 45.100 -0.004 0.000 0.851 18 G HN 0.390 nan 8.290 nan 0.000 0.500 19 V N 0.212 120.123 119.914 -0.005 0.000 2.686 19 V HA 0.399 4.518 4.120 -0.001 0.000 0.295 19 V C 0.565 176.648 176.094 -0.018 0.000 1.055 19 V CA -0.478 61.819 62.300 -0.006 0.000 1.050 19 V CB 1.641 33.464 31.823 -0.001 0.000 0.984 19 V HN 0.428 nan 8.190 nan 0.000 0.482 20 N N 2.920 121.608 118.700 -0.020 0.000 2.443 20 N HA 0.416 5.155 4.740 -0.001 0.000 0.269 20 N C -1.032 174.449 175.510 -0.049 0.000 0.985 20 N CA -0.284 52.743 53.050 -0.037 0.000 0.921 20 N CB 1.819 40.291 38.487 -0.024 0.000 1.195 20 N HN 0.360 nan 8.380 nan 0.000 0.492 21 V N 5.295 125.163 119.914 -0.077 0.000 2.294 21 V HA 0.423 4.542 4.120 -0.001 0.000 0.272 21 V C 0.230 176.250 176.094 -0.124 0.000 1.027 21 V CA -0.571 61.680 62.300 -0.083 0.000 0.823 21 V CB 0.113 31.889 31.823 -0.078 0.000 1.030 21 V HN 0.498 nan 8.190 nan 0.000 0.457 22 I N 4.065 124.574 120.570 -0.102 0.000 2.321 22 I HA 0.550 4.720 4.170 -0.001 0.000 0.291 22 I C 0.998 177.070 176.117 -0.075 0.000 0.998 22 I CA -0.155 61.061 61.300 -0.141 0.000 1.227 22 I CB 1.478 39.411 38.000 -0.112 0.000 1.368 22 I HN 0.616 nan 8.210 nan 0.000 0.466 23 G N 6.541 115.304 108.800 -0.062 0.000 2.338 23 G HA2 0.597 4.557 3.960 -0.001 0.000 0.298 23 G HA3 0.597 4.557 3.960 -0.001 0.000 0.298 23 G C -0.713 174.253 174.900 0.109 0.000 1.140 23 G CA -0.209 44.922 45.100 0.051 0.000 0.860 23 G HN 0.241 nan 8.290 nan 0.000 0.470 32 F N 1.097 121.106 119.950 0.100 0.000 2.629 32 F HA 0.247 4.773 4.527 -0.001 0.000 0.369 32 F C 0.637 176.557 175.800 0.200 0.000 1.125 32 F CA 0.169 58.247 58.000 0.129 0.000 1.330 32 F CB -0.105 38.958 39.000 0.105 0.000 1.071 32 F HN 0.706 nan 8.300 nan 0.000 0.595 33 H N 0.571 119.793 119.070 0.253 0.000 3.139 33 H HA 0.225 4.780 4.556 -0.001 0.000 0.322 33 H C -1.738 173.701 175.328 0.184 0.000 1.345 33 H CA -0.507 55.641 56.048 0.166 0.000 1.637 33 H CB 0.072 29.900 29.762 0.110 0.000 1.959 33 H HN 0.653 nan 8.280 nan 0.000 0.586 34 H N 2.465 121.462 119.070 -0.121 0.000 2.595 34 H HA 0.483 5.039 4.556 -0.001 0.000 0.313 34 H C -0.730 174.435 175.328 -0.271 0.000 1.023 34 H CA -0.194 55.771 56.048 -0.138 0.000 1.218 34 H CB 1.114 30.842 29.762 -0.056 0.000 1.403 34 H HN 0.457 nan 8.280 nan 0.000 0.477 35 S N 3.931 119.293 115.700 -0.564 0.000 2.617 35 S HA 0.488 4.958 4.470 -0.001 0.000 0.283 35 S C -0.593 173.697 174.600 -0.516 0.000 1.189 35 S CA -0.645 57.267 58.200 -0.480 0.000 1.036 35 S CB 0.996 64.031 63.200 -0.275 0.000 1.014 35 S HN 0.754 nan 8.310 nan 0.000 0.522 36 E N 0.966 120.968 120.200 -0.330 0.000 2.334 36 E HA 0.468 4.817 4.350 -0.001 0.000 0.280 36 E C -0.641 175.882 176.600 -0.129 0.000 0.899 36 E CA -0.296 55.956 56.400 -0.246 0.000 0.813 36 E CB 1.065 30.619 29.700 -0.242 0.000 1.318 36 E HN 0.760 nan 8.360 nan 0.000 0.399 37 K N 3.457 123.804 120.400 -0.088 0.000 2.298 37 K HA 0.618 4.937 4.320 -0.001 0.000 0.280 37 K C -0.558 176.018 176.600 -0.039 0.000 1.032 37 K CA -0.106 56.150 56.287 -0.052 0.000 0.958 37 K CB 0.524 33.003 32.500 -0.035 0.000 0.978 37 K HN 0.515 nan 8.250 nan 0.000 0.472 38 L N 2.252 123.459 121.223 -0.028 0.000 2.386 38 L HA 0.429 4.768 4.340 -0.001 0.000 0.271 38 L C -0.939 175.926 176.870 -0.009 0.000 0.993 38 L CA -1.169 53.660 54.840 -0.017 0.000 0.819 38 L CB 2.509 44.559 42.059 -0.014 0.000 1.294 38 L HN 0.771 nan 8.230 nan 0.000 0.414 39 D N 1.638 122.035 120.400 -0.006 0.000 2.228 39 D HA 0.296 4.935 4.640 -0.001 0.000 0.247 39 D C 0.110 176.410 176.300 0.001 0.000 0.995 39 D CA -0.365 53.633 54.000 -0.003 0.000 0.903 39 D CB 1.548 42.346 40.800 -0.004 0.000 1.205 39 D HN 0.428 nan 8.370 nan 0.000 0.459 40 K N 0.256 120.657 120.400 0.002 0.000 2.441 40 K HA 0.358 4.677 4.320 -0.001 0.000 0.273 40 K C 1.181 177.783 176.600 0.003 0.000 1.090 40 K CA 0.570 56.859 56.287 0.004 0.000 1.158 40 K CB -1.146 nan 32.500 nan 0.000 0.847 40 K HN 0.824 nan 8.250 nan 0.000 0.483 41 G N 1.339 110.144 108.800 0.007 0.000 2.194 41 G HA2 -0.210 3.749 3.960 -0.001 0.000 0.236 41 G HA3 -0.210 3.749 3.960 -0.001 0.000 0.236 41 G C 0.189 175.094 174.900 0.009 0.000 0.987 41 G CA 0.286 45.390 45.100 0.007 0.000 0.635 41 G HN 0.830 nan 8.290 nan 0.000 0.520 42 E N -0.276 119.929 120.200 0.008 0.000 2.373 42 E HA 0.531 4.880 4.350 -0.001 0.000 0.263 42 E C -0.204 176.404 176.600 0.013 0.000 1.073 42 E CA -0.294 56.109 56.400 0.006 0.000 0.894 42 E CB 1.870 31.570 29.700 -0.000 0.000 1.008 42 E HN 0.123 nan 8.360 nan 0.000 0.420 43 V N 3.488 123.408 119.914 0.009 0.000 2.540 43 V HA 0.299 4.418 4.120 -0.001 0.000 0.302 43 V C -0.919 175.175 176.094 0.001 0.000 1.035 43 V CA -0.790 61.519 62.300 0.015 0.000 0.873 43 V CB 1.592 33.429 31.823 0.022 0.000 0.992 43 V HN 0.423 nan 8.190 nan 0.000 0.428 44 L N 6.300 127.523 121.223 0.001 0.000 2.322 44 L HA 0.642 4.981 4.340 -0.001 0.000 0.281 44 L C -0.620 176.243 176.870 -0.011 0.000 1.014 44 L CA -0.151 54.681 54.840 -0.014 0.000 0.815 44 L CB 1.575 43.622 42.059 -0.020 0.000 1.247 44 L HN 0.459 nan 8.230 nan 0.000 0.421 45 I N 5.173 125.722 120.570 -0.035 0.000 2.337 45 I HA 0.490 4.660 4.170 -0.001 0.000 0.285 45 I C 0.141 176.228 176.117 -0.049 0.000 1.041 45 I CA -0.528 60.743 61.300 -0.047 0.000 1.199 45 I CB 0.617 38.521 38.000 -0.161 0.000 1.370 45 I HN 0.673 nan 8.210 nan 0.000 0.470 46 A N 6.482 129.294 122.820 -0.014 0.000 2.292 46 A HA 0.563 4.882 4.320 -0.001 0.000 0.319 46 A C -0.124 177.428 177.584 -0.052 0.000 1.206 46 A CA -0.493 51.505 52.037 -0.065 0.000 0.835 46 A CB 1.305 20.230 19.000 -0.124 0.000 1.164 46 A HN 0.755 nan 8.150 nan 0.000 0.505 47 Q N 1.459 121.227 119.800 -0.055 0.000 2.257 47 Q HA 0.559 4.898 4.340 -0.001 0.000 0.262 47 Q C -1.548 174.402 176.000 -0.084 0.000 0.997 47 Q CA -0.615 55.197 55.803 0.016 0.000 0.873 47 Q CB 1.015 29.796 28.738 0.073 0.000 1.312 47 Q HN 0.618 nan 8.270 nan 0.000 0.450 48 F N 1.707 121.704 119.950 0.079 0.000 2.467 48 F HA 0.141 4.667 4.527 -0.001 0.000 0.362 48 F C 1.129 176.964 175.800 0.060 0.000 1.090 48 F CA 0.112 58.149 58.000 0.062 0.000 1.202 48 F CB 1.092 40.121 39.000 0.049 0.000 1.113 48 F HN 0.488 nan 8.300 nan 0.000 0.541 49 T N -0.612 114.087 114.554 0.240 0.000 2.880 49 T HA 0.271 4.620 4.350 -0.001 0.000 0.279 49 T C 1.135 175.952 174.700 0.195 0.000 0.990 49 T CA -0.214 61.995 62.100 0.182 0.000 0.938 49 T CB 1.102 70.051 68.868 0.134 0.000 1.206 49 T HN 0.696 nan 8.240 nan 0.000 0.573 50 E N -0.170 120.127 120.200 0.163 0.000 2.072 50 E HA -0.182 4.167 4.350 -0.001 0.000 0.190 50 E C 1.787 178.422 176.600 0.059 0.000 0.982 50 E CA 1.140 57.592 56.400 0.087 0.000 0.803 50 E CB -0.753 28.964 29.700 0.028 0.000 0.755 50 E HN 0.804 nan 8.360 nan 0.000 0.453 51 H N 0.600 119.674 119.070 0.008 0.000 2.426 51 H HA 0.006 4.561 4.556 -0.001 0.000 0.298 51 H C 0.190 175.538 175.328 0.033 0.000 1.107 51 H CA 1.654 57.690 56.048 -0.019 0.000 1.298 51 H CB -0.020 29.726 29.762 -0.028 0.000 1.377 51 H HN 0.058 nan 8.280 nan 0.000 0.519 52 T N -0.076 114.616 114.554 0.230 0.000 2.874 52 T HA 0.164 4.513 4.350 -0.001 0.000 0.321 52 T C 0.990 175.894 174.700 0.341 0.000 1.075 52 T CA -0.032 62.225 62.100 0.262 0.000 0.966 52 T CB 1.165 70.158 68.868 0.208 0.000 1.001 52 T HN 0.385 nan 8.240 nan 0.000 0.476 53 S N 2.465 118.349 115.700 0.306 0.000 2.388 53 S HA 0.394 4.863 4.470 -0.001 0.000 0.223 53 S C 0.984 175.761 174.600 0.295 0.000 1.034 53 S CA -0.041 58.306 58.200 0.246 0.000 0.963 53 S CB 0.185 63.521 63.200 0.226 0.000 0.827 53 S HN 0.755 nan 8.310 nan 0.000 0.481 54 A N 0.319 123.338 122.820 0.332 0.000 2.454 54 A HA 0.820 5.140 4.320 -0.001 0.000 0.302 54 A C -1.175 176.567 177.584 0.264 0.000 1.079 54 A CA -0.882 51.348 52.037 0.322 0.000 0.731 54 A CB 1.141 20.242 19.000 0.169 0.000 1.299 54 A HN 0.390 nan 8.150 nan 0.000 0.413 55 I N 1.027 121.725 120.570 0.213 0.000 2.499 55 I HA 0.382 4.551 4.170 -0.001 0.000 0.288 55 I C -0.247 175.900 176.117 0.050 0.000 1.048 55 I CA -0.355 60.983 61.300 0.063 0.000 1.062 55 I CB 2.172 40.127 38.000 -0.075 0.000 1.238 55 I HN 0.684 nan 8.210 nan 0.000 0.426 56 K N 5.379 125.792 120.400 0.021 0.000 2.182 56 K HA 0.724 5.043 4.320 -0.001 0.000 0.262 56 K C -1.426 175.172 176.600 -0.004 0.000 0.957 56 K CA -0.560 55.737 56.287 0.016 0.000 0.842 56 K CB 1.828 34.338 32.500 0.017 0.000 1.099 56 K HN 0.369 nan 8.250 nan 0.000 0.438 57 V N 4.607 124.522 119.914 0.000 0.000 2.378 57 V HA 0.396 4.515 4.120 -0.001 0.000 0.288 57 V C -0.526 175.568 176.094 0.001 0.000 1.016 57 V CA -0.812 61.485 62.300 -0.006 0.000 0.840 57 V CB 1.227 33.047 31.823 -0.005 0.000 0.994 57 V HN 0.716 nan 8.190 nan 0.000 0.431 58 R N 3.334 123.833 120.500 -0.001 0.000 2.343 58 R HA 0.745 5.084 4.340 -0.001 0.000 0.320 58 R C 0.109 176.411 176.300 0.004 0.000 0.956 58 R CA 0.621 56.724 56.100 0.004 0.000 0.836 58 R CB 1.418 31.722 30.300 0.006 0.000 1.151 58 R HN 1.114 nan 8.270 nan 0.000 0.450 59 G N 2.564 111.369 108.800 0.009 0.000 2.355 59 G HA2 -0.080 3.880 3.960 -0.001 0.000 0.619 59 G HA3 -0.080 3.880 3.960 -0.001 0.000 0.619 59 G C -1.602 173.309 174.900 0.017 0.000 1.337 59 G CA -1.087 44.020 45.100 0.011 0.000 0.993 59 G HN 0.435 nan 8.290 nan 0.000 0.599 60 K N 0.496 120.908 120.400 0.020 0.000 2.284 60 K HA 0.630 4.949 4.320 -0.001 0.000 0.287 60 K C 0.153 176.778 176.600 0.042 0.000 1.081 60 K CA 0.323 56.629 56.287 0.030 0.000 0.910 60 K CB 1.423 33.939 32.500 0.027 0.000 1.088 60 K HN 1.183 nan 8.250 nan 0.000 0.478 61 A N 3.163 126.017 122.820 0.057 0.000 2.556 61 A HA 0.433 4.752 4.320 -0.001 0.000 0.294 61 A C -2.007 175.660 177.584 0.138 0.000 1.091 61 A CA -0.756 51.329 52.037 0.080 0.000 0.704 61 A CB 1.065 20.094 19.000 0.048 0.000 1.300 61 A HN 0.639 nan 8.150 nan 0.000 0.406 62 Y N 1.281 121.586 120.300 0.008 0.000 2.335 62 Y HA 0.703 5.253 4.550 -0.001 0.000 0.339 62 Y C -0.722 175.186 175.900 0.015 0.000 0.987 62 Y CA -0.796 57.311 58.100 0.011 0.000 1.140 62 Y CB 0.842 39.309 38.460 0.011 0.000 1.173 62 Y HN 0.503 nan 8.280 nan 0.000 0.486 63 I N 6.308 126.655 120.570 -0.372 0.000 2.436 63 I HA 0.344 4.514 4.170 -0.001 0.000 0.289 63 I C -1.002 174.881 176.117 -0.390 0.000 1.010 63 I CA -0.773 60.365 61.300 -0.271 0.000 1.098 63 I CB 1.903 39.823 38.000 -0.133 0.000 1.266 63 I HN 0.484 nan 8.210 nan 0.000 0.434 64 Q N 5.043 124.694 119.800 -0.249 0.000 2.322 64 Q HA 0.586 4.925 4.340 -0.001 0.000 0.265 64 Q C -0.542 175.379 176.000 -0.131 0.000 0.985 64 Q CA -0.787 54.901 55.803 -0.191 0.000 0.849 64 Q CB 2.559 31.236 28.738 -0.103 0.000 1.274 64 Q HN 0.756 nan 8.270 nan 0.000 0.449 65 T N -2.217 112.250 114.554 -0.145 0.000 2.864 65 T HA 0.356 4.705 4.350 -0.001 0.000 0.289 65 T C 0.684 175.246 174.700 -0.229 0.000 1.082 65 T CA -0.992 60.988 62.100 -0.199 0.000 1.009 65 T CB 1.705 70.469 68.868 -0.174 0.000 1.234 65 T HN 0.700 nan 8.240 nan 0.000 0.526 66 R N -0.359 119.933 120.500 -0.347 0.000 2.185 66 R HA -0.195 4.145 4.340 -0.001 0.000 0.247 66 R C 1.140 177.355 176.300 -0.141 0.000 1.159 66 R CA 1.772 57.694 56.100 -0.296 0.000 0.988 66 R CB -0.467 29.608 30.300 -0.374 0.000 0.871 66 R HN 0.691 nan 8.270 nan 0.000 0.458 67 H N -0.960 118.068 119.070 -0.070 0.000 2.526 67 H HA 0.313 4.869 4.556 -0.001 0.000 0.274 67 H C 0.946 176.246 175.328 -0.046 0.000 0.999 67 H CA 0.700 56.718 56.048 -0.050 0.000 1.157 67 H CB 0.326 30.063 29.762 -0.041 0.000 1.407 67 H HN 0.506 nan 8.280 nan 0.000 0.568 68 G N 0.059 108.877 108.800 0.030 0.000 2.466 68 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.316 68 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.316 68 G C -0.457 174.410 174.900 -0.054 0.000 1.270 68 G CA -0.418 44.681 45.100 -0.002 0.000 0.982 68 G HN 0.467 nan 8.290 nan 0.000 0.506 69 V N -1.272 118.601 119.914 -0.069 0.000 2.973 69 V HA 0.945 5.065 4.120 -0.001 0.000 0.314 69 V C 0.382 176.400 176.094 -0.126 0.000 1.066 69 V CA -0.200 61.990 62.300 -0.183 0.000 1.021 69 V CB 1.584 33.258 31.823 -0.249 0.000 1.076 69 V HN 1.894 nan 8.190 nan 0.000 0.462 70 I N 0.976 121.429 120.570 -0.194 0.000 2.828 70 I HA 0.504 4.673 4.170 -0.001 0.000 0.295 70 I C -1.179 174.890 176.117 -0.079 0.000 1.459 70 I CA -0.395 60.855 61.300 -0.082 0.000 1.015 70 I CB 2.190 40.163 38.000 -0.045 0.000 1.345 70 I HN 1.031 nan 8.210 nan 0.000 0.449 71 E N 4.172 124.382 120.200 0.016 0.000 2.158 71 E HA 0.494 4.843 4.350 -0.001 0.000 0.271 71 E C -1.120 175.505 176.600 0.042 0.000 0.911 71 E CA -0.631 55.811 56.400 0.070 0.000 0.767 71 E CB 1.421 31.194 29.700 0.121 0.000 1.120 71 E HN 0.548 nan 8.360 nan 0.000 0.405 72 S N 3.263 118.987 115.700 0.040 0.000 2.499 72 S HA 0.324 4.793 4.470 -0.001 0.000 0.279 72 S C -0.140 174.480 174.600 0.033 0.000 1.219 72 S CA -0.784 57.434 58.200 0.029 0.000 1.062 72 S CB 1.401 64.613 63.200 0.020 0.000 0.978 72 S HN 0.569 nan 8.310 nan 0.000 0.489 73 E N 1.991 122.207 120.200 0.026 0.000 2.173 73 E HA 0.552 4.901 4.350 -0.001 0.000 0.249 73 E C 0.534 177.145 176.600 0.018 0.000 0.923 73 E CA 0.132 56.547 56.400 0.024 0.000 0.754 73 E CB 0.543 30.257 29.700 0.023 0.000 1.177 73 E HN 1.158 nan 8.360 nan 0.000 0.430 74 G N 0.000 108.811 108.800 0.018 0.000 0.000 74 G HA2 0.000 3.959 3.960 -0.001 0.000 0.000 74 G HA3 0.000 3.959 3.960 -0.001 0.000 0.000 74 G CA 0.000 45.108 45.100 0.013 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000