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_F DATA FIRST_RESID 7 DATA SEQUENCE SDFVVIKALE DGVNVIGLTX 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 0.000 174.696 174.600 0.161 0.000 1.055 7 S CA 0.000 58.269 58.200 0.115 0.000 1.107 7 S CB 0.000 63.253 63.200 0.088 0.000 0.593 8 D N 1.384 121.882 120.400 0.163 0.000 2.277 8 D HA 0.694 5.335 4.640 0.001 0.000 0.250 8 D C -0.350 176.106 176.300 0.261 0.000 1.032 8 D CA -0.123 53.951 54.000 0.124 0.000 0.947 8 D CB 0.906 41.705 40.800 -0.001 0.000 1.159 8 D HN 0.233 nan 8.370 nan 0.000 0.460 9 F N -0.103 119.904 119.950 0.096 0.000 2.629 9 F HA 0.645 5.173 4.527 0.001 0.000 0.316 9 F C -1.106 174.692 175.800 -0.004 0.000 1.081 9 F CA -1.242 56.773 58.000 0.025 0.000 0.954 9 F CB 0.769 39.763 39.000 -0.009 0.000 1.337 9 F HN 0.082 nan 8.300 nan 0.000 0.474 10 V N 0.184 120.208 119.914 0.183 0.000 2.680 10 V HA 0.859 4.980 4.120 0.001 0.000 0.309 10 V C -1.325 174.883 176.094 0.189 0.000 1.052 10 V CA -1.006 61.345 62.300 0.085 0.000 0.908 10 V CB 1.288 33.104 31.823 -0.013 0.000 1.001 10 V HN 0.866 nan 8.190 nan 0.000 0.431 11 V N 5.631 125.626 119.914 0.135 0.000 2.370 11 V HA 0.555 4.676 4.120 0.001 0.000 0.283 11 V C -0.128 175.984 176.094 0.031 0.000 1.023 11 V CA -0.228 62.139 62.300 0.110 0.000 0.857 11 V CB 1.223 33.124 31.823 0.131 0.000 0.985 11 V HN 0.809 nan 8.190 nan 0.000 0.443 12 I N 5.124 125.713 120.570 0.032 0.000 2.447 12 I HA 0.485 4.656 4.170 0.001 0.000 0.287 12 I C -0.242 175.905 176.117 0.050 0.000 1.023 12 I CA -0.510 60.804 61.300 0.024 0.000 1.083 12 I CB 1.757 39.762 38.000 0.008 0.000 1.245 12 I HN 0.483 nan 8.210 nan 0.000 0.434 13 K N 5.494 125.948 120.400 0.090 0.000 2.274 13 K HA 0.745 5.066 4.320 0.001 0.000 0.262 13 K C -0.651 176.002 176.600 0.089 0.000 0.961 13 K CA -0.527 55.821 56.287 0.101 0.000 0.833 13 K CB 1.745 34.339 32.500 0.157 0.000 1.102 13 K HN 0.724 nan 8.250 nan 0.000 0.436 14 A N 5.193 128.045 122.820 0.053 0.000 2.362 14 A HA 0.272 4.592 4.320 0.001 0.000 0.276 14 A C 0.554 178.160 177.584 0.037 0.000 1.153 14 A CA -0.406 51.654 52.037 0.040 0.000 0.813 14 A CB 0.108 19.121 19.000 0.021 0.000 1.081 14 A HN 0.930 nan 8.150 nan 0.000 0.507 15 L N 1.376 122.621 121.223 0.038 0.000 2.585 15 L HA 0.186 4.527 4.340 0.001 0.000 0.226 15 L C 1.001 177.880 176.870 0.014 0.000 1.113 15 L CA 0.371 55.226 54.840 0.025 0.000 0.876 15 L CB -0.196 41.883 42.059 0.032 0.000 1.072 15 L HN 0.945 nan 8.230 nan 0.000 0.468 16 E N -2.009 118.199 120.200 0.013 0.000 2.456 16 E HA 0.297 4.648 4.350 0.001 0.000 0.276 16 E C -1.349 175.254 176.600 0.005 0.000 0.981 16 E CA -0.986 55.419 56.400 0.007 0.000 0.814 16 E CB 1.257 30.961 29.700 0.007 0.000 1.382 16 E HN -0.213 nan 8.360 nan 0.000 0.459 17 D N -0.251 120.150 120.400 0.002 0.000 2.344 17 D HA 0.302 4.943 4.640 0.001 0.000 0.244 17 D C 0.675 176.974 176.300 -0.002 0.000 1.134 17 D CA 1.271 55.271 54.000 -0.000 0.000 0.930 17 D CB 1.030 41.830 40.800 -0.002 0.000 1.175 17 D HN 0.825 nan 8.370 nan 0.000 0.437 18 G N 0.235 109.032 108.800 -0.005 0.000 2.273 18 G HA2 -0.220 3.741 3.960 0.001 0.000 0.280 18 G HA3 -0.220 3.741 3.960 0.001 0.000 0.280 18 G C 0.213 175.108 174.900 -0.009 0.000 1.047 18 G CA 0.061 45.156 45.100 -0.008 0.000 0.869 18 G HN 0.386 nan 8.290 nan 0.000 0.502 19 V N 0.184 120.094 119.914 -0.006 0.000 2.686 19 V HA 0.405 4.525 4.120 0.001 0.000 0.295 19 V C 0.561 176.646 176.094 -0.016 0.000 1.055 19 V CA -0.504 61.792 62.300 -0.006 0.000 1.050 19 V CB 1.655 33.480 31.823 0.002 0.000 0.984 19 V HN 0.432 nan 8.190 nan 0.000 0.482 20 N N 2.861 121.550 118.700 -0.019 0.000 2.443 20 N HA 0.422 5.162 4.740 0.001 0.000 0.269 20 N C -1.047 174.444 175.510 -0.031 0.000 0.985 20 N CA -0.285 52.746 53.050 -0.031 0.000 0.921 20 N CB 1.823 40.291 38.487 -0.032 0.000 1.195 20 N HN 0.362 nan 8.380 nan 0.000 0.492 21 V N 5.267 125.154 119.914 -0.044 0.000 2.294 21 V HA 0.429 4.550 4.120 0.001 0.000 0.272 21 V C 0.224 176.289 176.094 -0.049 0.000 1.027 21 V CA -0.573 61.703 62.300 -0.040 0.000 0.823 21 V CB 0.150 31.948 31.823 -0.041 0.000 1.030 21 V HN 0.500 nan 8.190 nan 0.000 0.457 22 I N 4.062 124.620 120.570 -0.020 0.000 2.321 22 I HA 0.563 4.734 4.170 0.001 0.000 0.291 22 I C 0.978 177.127 176.117 0.053 0.000 0.998 22 I CA -0.163 61.141 61.300 0.006 0.000 1.227 22 I CB 1.518 39.524 38.000 0.011 0.000 1.368 22 I HN 0.621 nan 8.210 nan 0.000 0.466 23 G N 6.670 115.529 108.800 0.099 0.000 2.332 23 G HA2 0.624 4.585 3.960 0.001 0.000 0.310 23 G HA3 0.624 4.585 3.960 0.001 0.000 0.310 23 G C -0.873 174.144 174.900 0.195 0.000 1.123 23 G CA -0.244 44.943 45.100 0.145 0.000 0.873 23 G HN 0.245 nan 8.290 nan 0.000 0.460 24 L N 0.905 122.241 121.223 0.188 0.000 2.301 24 L HA 0.729 5.070 4.340 0.001 0.000 0.264 24 L C 0.957 177.947 176.870 0.199 0.000 1.016 24 L CA -0.688 54.273 54.840 0.201 0.000 0.821 24 L CB 2.204 44.364 42.059 0.169 0.000 1.346 24 L HN 0.764 nan 8.230 nan 0.000 0.429 32 F N 1.585 121.489 119.950 -0.077 0.000 2.470 32 F HA 0.431 4.958 4.527 0.001 0.000 0.329 32 F C -0.460 175.257 175.800 -0.138 0.000 1.072 32 F CA -0.544 57.329 58.000 -0.213 0.000 0.989 32 F CB 1.716 40.663 39.000 -0.088 0.000 1.193 32 F HN 0.370 nan 8.300 nan 0.000 0.481 33 H N -1.624 117.612 119.070 0.277 0.000 3.162 33 H HA 0.265 4.821 4.556 0.001 0.000 0.309 33 H C -1.330 174.110 175.328 0.185 0.000 1.156 33 H CA -0.910 55.248 56.048 0.183 0.000 1.586 33 H CB -0.098 29.726 29.762 0.103 0.000 1.740 33 H HN 0.572 nan 8.280 nan 0.000 0.525 34 H N 2.166 121.336 119.070 0.166 0.000 3.017 34 H HA 0.335 4.891 4.556 0.001 0.000 0.276 34 H C -0.040 175.343 175.328 0.093 0.000 1.062 34 H CA 0.110 56.219 56.048 0.101 0.000 1.486 34 H CB 0.668 30.459 29.762 0.048 0.000 1.507 34 H HN 0.689 nan 8.280 nan 0.000 0.508 35 S N 3.925 119.503 115.700 -0.203 0.000 2.617 35 S HA 0.445 4.916 4.470 0.001 0.000 0.283 35 S C -0.596 173.756 174.600 -0.412 0.000 1.189 35 S CA -0.752 57.312 58.200 -0.226 0.000 1.036 35 S CB 1.042 64.190 63.200 -0.087 0.000 1.014 35 S HN 0.769 nan 8.310 nan 0.000 0.522 36 E N 0.881 120.928 120.200 -0.254 0.000 2.334 36 E HA 0.471 4.822 4.350 0.001 0.000 0.280 36 E C -0.654 175.886 176.600 -0.100 0.000 0.899 36 E CA -0.305 55.973 56.400 -0.202 0.000 0.813 36 E CB 1.079 30.661 29.700 -0.197 0.000 1.318 36 E HN 0.763 nan 8.360 nan 0.000 0.399 37 K N 3.540 123.897 120.400 -0.071 0.000 2.270 37 K HA 0.604 4.925 4.320 0.001 0.000 0.276 37 K C -0.543 176.039 176.600 -0.029 0.000 1.023 37 K CA -0.125 56.137 56.287 -0.042 0.000 0.955 37 K CB 0.549 33.030 32.500 -0.032 0.000 0.975 37 K HN 0.522 nan 8.250 nan 0.000 0.471 38 L N 2.478 123.689 121.223 -0.020 0.000 2.362 38 L HA 0.394 4.734 4.340 0.001 0.000 0.275 38 L C -0.947 175.920 176.870 -0.005 0.000 0.998 38 L CA -1.165 53.669 54.840 -0.011 0.000 0.820 38 L CB 2.385 44.441 42.059 -0.006 0.000 1.270 38 L HN 0.782 nan 8.230 nan 0.000 0.415 39 D N 2.346 122.745 120.400 -0.003 0.000 2.217 39 D HA 0.157 4.798 4.640 0.001 0.000 0.248 39 D C -0.174 176.128 176.300 0.003 0.000 1.008 39 D CA -0.511 53.489 54.000 -0.001 0.000 0.914 39 D CB 1.703 42.501 40.800 -0.002 0.000 1.182 39 D HN 0.235 nan 8.370 nan 0.000 0.451 40 K N 0.413 120.815 120.400 0.003 0.000 2.441 40 K HA 0.037 4.358 4.320 0.001 0.000 0.273 40 K C 0.899 177.502 176.600 0.006 0.000 1.090 40 K CA 1.113 57.403 56.287 0.005 0.000 1.158 40 K CB -0.251 32.250 32.500 0.003 0.000 0.847 40 K HN 0.685 nan 8.250 nan 0.000 0.483 41 G N 2.996 111.802 108.800 0.010 0.000 2.195 41 G HA2 -0.268 3.693 3.960 0.001 0.000 0.246 41 G HA3 -0.268 3.693 3.960 0.001 0.000 0.246 41 G C -0.090 174.817 174.900 0.013 0.000 0.984 41 G CA 0.220 45.326 45.100 0.010 0.000 0.633 41 G HN 0.679 nan 8.290 nan 0.000 0.525 42 E N -0.284 119.923 120.200 0.012 0.000 2.373 42 E HA 0.506 4.857 4.350 0.001 0.000 0.263 42 E C -0.144 176.467 176.600 0.018 0.000 1.073 42 E CA -0.192 56.214 56.400 0.010 0.000 0.894 42 E CB 1.716 31.418 29.700 0.004 0.000 1.008 42 E HN 0.134 nan 8.360 nan 0.000 0.420 43 V N 3.426 123.349 119.914 0.014 0.000 2.540 43 V HA 0.315 4.435 4.120 0.001 0.000 0.302 43 V C -0.915 175.183 176.094 0.007 0.000 1.035 43 V CA -0.798 61.514 62.300 0.020 0.000 0.873 43 V CB 1.627 33.466 31.823 0.026 0.000 0.992 43 V HN 0.416 nan 8.190 nan 0.000 0.428 44 L N 6.195 127.422 121.223 0.008 0.000 2.341 44 L HA 0.645 4.985 4.340 0.001 0.000 0.278 44 L C -0.681 176.187 176.870 -0.003 0.000 1.005 44 L CA -0.153 54.684 54.840 -0.005 0.000 0.818 44 L CB 1.593 43.648 42.059 -0.008 0.000 1.259 44 L HN 0.462 nan 8.230 nan 0.000 0.418 45 I N 5.158 125.711 120.570 -0.028 0.000 2.337 45 I HA 0.505 4.675 4.170 0.001 0.000 0.285 45 I C 0.132 176.226 176.117 -0.039 0.000 1.041 45 I CA -0.520 60.756 61.300 -0.040 0.000 1.199 45 I CB 0.692 38.595 38.000 -0.162 0.000 1.370 45 I HN 0.683 nan 8.210 nan 0.000 0.470 46 A N 6.534 129.354 122.820 0.001 0.000 2.276 46 A HA 0.560 4.880 4.320 0.001 0.000 0.316 46 A C -0.157 177.405 177.584 -0.037 0.000 1.229 46 A CA -0.512 51.495 52.037 -0.050 0.000 0.851 46 A CB 1.323 20.259 19.000 -0.106 0.000 1.165 46 A HN 0.755 nan 8.150 nan 0.000 0.513 47 Q N 1.505 121.280 119.800 -0.041 0.000 2.266 47 Q HA 0.549 4.890 4.340 0.001 0.000 0.261 47 Q C -1.533 174.422 176.000 -0.075 0.000 0.985 47 Q CA -0.605 55.214 55.803 0.027 0.000 0.873 47 Q CB 0.990 29.775 28.738 0.079 0.000 1.306 47 Q HN 0.622 nan 8.270 nan 0.000 0.447 48 F N 1.812 121.810 119.950 0.081 0.000 2.472 48 F HA 0.127 4.654 4.527 0.001 0.000 0.364 48 F C 1.156 176.992 175.800 0.060 0.000 1.090 48 F CA 0.116 58.154 58.000 0.063 0.000 1.188 48 F CB 1.014 40.042 39.000 0.047 0.000 1.105 48 F HN 0.476 nan 8.300 nan 0.000 0.536 49 T N -0.639 114.054 114.554 0.232 0.000 2.880 49 T HA 0.266 4.617 4.350 0.001 0.000 0.279 49 T C 1.146 175.963 174.700 0.194 0.000 0.990 49 T CA -0.233 61.974 62.100 0.179 0.000 0.938 49 T CB 1.119 70.067 68.868 0.132 0.000 1.206 49 T HN 0.700 nan 8.240 nan 0.000 0.573 50 E N -0.136 120.163 120.200 0.165 0.000 2.072 50 E HA -0.194 4.156 4.350 0.001 0.000 0.190 50 E C 1.773 178.423 176.600 0.082 0.000 0.982 50 E CA 1.192 57.651 56.400 0.098 0.000 0.803 50 E CB -0.756 28.967 29.700 0.039 0.000 0.755 50 E HN 0.808 nan 8.360 nan 0.000 0.453 51 H N 0.590 119.677 119.070 0.029 0.000 2.426 51 H HA 0.007 4.563 4.556 0.001 0.000 0.298 51 H C 0.192 175.557 175.328 0.062 0.000 1.107 51 H CA 1.650 57.706 56.048 0.014 0.000 1.298 51 H CB -0.014 29.731 29.762 -0.029 0.000 1.377 51 H HN 0.059 nan 8.280 nan 0.000 0.519 52 T N -0.061 114.630 114.554 0.229 0.000 2.874 52 T HA 0.162 4.513 4.350 0.001 0.000 0.321 52 T C 0.991 175.875 174.700 0.307 0.000 1.075 52 T CA -0.028 62.213 62.100 0.236 0.000 0.966 52 T CB 1.145 70.127 68.868 0.189 0.000 1.001 52 T HN 0.386 nan 8.240 nan 0.000 0.476 53 S N 2.433 118.274 115.700 0.235 0.000 2.388 53 S HA 0.392 4.863 4.470 0.001 0.000 0.223 53 S C 0.993 175.750 174.600 0.261 0.000 1.034 53 S CA -0.041 58.270 58.200 0.185 0.000 0.963 53 S CB 0.183 63.447 63.200 0.108 0.000 0.827 53 S HN 0.748 nan 8.310 nan 0.000 0.481 54 A N 0.331 123.327 122.820 0.293 0.000 2.469 54 A HA 0.820 5.141 4.320 0.001 0.000 0.299 54 A C -1.153 176.592 177.584 0.267 0.000 1.098 54 A CA -0.894 51.332 52.037 0.315 0.000 0.737 54 A CB 1.124 20.230 19.000 0.176 0.000 1.312 54 A HN 0.391 nan 8.150 nan 0.000 0.414 55 I N 1.072 121.777 120.570 0.226 0.000 2.466 55 I HA 0.383 4.554 4.170 0.001 0.000 0.289 55 I C -0.164 175.997 176.117 0.074 0.000 1.026 55 I CA -0.348 61.002 61.300 0.083 0.000 1.078 55 I CB 2.102 40.064 38.000 -0.063 0.000 1.249 55 I HN 0.632 nan 8.210 nan 0.000 0.429 56 K N 5.464 125.894 120.400 0.051 0.000 2.182 56 K HA 0.720 5.040 4.320 0.001 0.000 0.262 56 K C -1.437 175.172 176.600 0.015 0.000 0.957 56 K CA -0.584 55.725 56.287 0.036 0.000 0.842 56 K CB 1.974 34.493 32.500 0.033 0.000 1.099 56 K HN 0.365 nan 8.250 nan 0.000 0.438 57 V N 2.997 122.919 119.914 0.013 0.000 2.378 57 V HA 0.513 4.634 4.120 0.001 0.000 0.288 57 V C -0.074 176.022 176.094 0.004 0.000 1.016 57 V CA -0.809 61.493 62.300 0.004 0.000 0.840 57 V CB 1.177 33.003 31.823 0.005 0.000 0.994 57 V HN 0.865 nan 8.190 nan 0.000 0.431 58 R N 2.581 123.079 120.500 -0.002 0.000 2.343 58 R HA 0.904 5.245 4.340 0.001 0.000 0.320 58 R C 0.363 176.662 176.300 -0.001 0.000 0.956 58 R CA 0.057 56.156 56.100 -0.003 0.000 0.836 58 R CB 1.242 31.535 30.300 -0.011 0.000 1.151 58 R HN 2.117 nan 8.270 nan 0.000 0.450 59 G N 0.625 109.427 108.800 0.004 0.000 2.381 59 G HA2 0.052 4.012 3.960 0.001 0.000 0.672 59 G HA3 0.052 4.012 3.960 0.001 0.000 0.672 59 G C -1.005 173.905 174.900 0.016 0.000 1.324 59 G CA -0.491 44.613 45.100 0.007 0.000 0.975 59 G HN 0.768 nan 8.290 nan 0.000 0.593 60 K N 0.299 120.711 120.400 0.019 0.000 2.310 60 K HA 0.637 4.958 4.320 0.001 0.000 0.290 60 K C 0.265 176.890 176.600 0.043 0.000 1.077 60 K CA 0.433 56.738 56.287 0.030 0.000 0.922 60 K CB 0.160 32.675 32.500 0.024 0.000 1.057 60 K HN 1.361 nan 8.250 nan 0.000 0.479 61 A N 4.004 126.860 122.820 0.060 0.000 2.556 61 A HA 0.384 4.704 4.320 0.001 0.000 0.294 61 A C -2.152 175.520 177.584 0.147 0.000 1.091 61 A CA -0.726 51.362 52.037 0.085 0.000 0.704 61 A CB 0.863 19.895 19.000 0.054 0.000 1.300 61 A HN 0.688 nan 8.150 nan 0.000 0.406 62 Y N 1.100 121.407 120.300 0.011 0.000 2.331 62 Y HA 0.723 5.274 4.550 0.001 0.000 0.338 62 Y C -0.778 175.134 175.900 0.019 0.000 0.992 62 Y CA -0.914 57.195 58.100 0.015 0.000 1.121 62 Y CB 0.961 39.430 38.460 0.014 0.000 1.184 62 Y HN 0.511 nan 8.280 nan 0.000 0.469 63 I N 6.360 126.709 120.570 -0.369 0.000 2.466 63 I HA 0.337 4.508 4.170 0.001 0.000 0.289 63 I C -1.041 174.844 176.117 -0.387 0.000 1.026 63 I CA -0.773 60.369 61.300 -0.264 0.000 1.078 63 I CB 1.944 39.872 38.000 -0.120 0.000 1.249 63 I HN 0.497 nan 8.210 nan 0.000 0.429 64 Q N 4.992 124.637 119.800 -0.258 0.000 2.316 64 Q HA 0.593 4.933 4.340 0.001 0.000 0.264 64 Q C -0.518 175.403 176.000 -0.132 0.000 0.987 64 Q CA -0.760 54.923 55.803 -0.200 0.000 0.852 64 Q CB 2.548 31.214 28.738 -0.120 0.000 1.287 64 Q HN 0.748 nan 8.270 nan 0.000 0.448 65 T N -2.210 112.257 114.554 -0.145 0.000 2.887 65 T HA 0.351 4.702 4.350 0.001 0.000 0.292 65 T C 0.658 175.217 174.700 -0.234 0.000 1.087 65 T CA -1.008 60.974 62.100 -0.196 0.000 1.009 65 T CB 1.661 70.430 68.868 -0.165 0.000 1.203 65 T HN 0.702 nan 8.240 nan 0.000 0.518 66 R N -0.302 119.985 120.500 -0.355 0.000 2.204 66 R HA -0.204 4.137 4.340 0.001 0.000 0.253 66 R C 1.028 177.223 176.300 -0.175 0.000 1.172 66 R CA 1.819 57.730 56.100 -0.315 0.000 0.994 66 R CB -0.472 29.585 30.300 -0.404 0.000 0.874 66 R HN 0.694 nan 8.270 nan 0.000 0.462 67 H N -0.969 118.059 119.070 -0.070 0.000 2.517 67 H HA 0.336 4.893 4.556 0.001 0.000 0.282 67 H C 0.836 176.137 175.328 -0.045 0.000 1.023 67 H CA 0.664 56.682 56.048 -0.049 0.000 1.169 67 H CB 0.319 30.057 29.762 -0.040 0.000 1.454 67 H HN 0.500 nan 8.280 nan 0.000 0.556 68 G N 0.089 108.906 108.800 0.029 0.000 2.483 68 G HA2 -0.132 3.828 3.960 0.001 0.000 0.521 68 G HA3 -0.132 3.828 3.960 0.001 0.000 0.521 68 G C -0.473 174.397 174.900 -0.051 0.000 1.278 68 G CA -0.465 44.635 45.100 0.001 0.000 0.965 68 G HN 0.444 nan 8.290 nan 0.000 0.504 69 V N -1.293 118.583 119.914 -0.063 0.000 2.837 69 V HA 0.937 5.057 4.120 0.001 0.000 0.310 69 V C 0.436 176.463 176.094 -0.112 0.000 1.059 69 V CA -0.183 62.014 62.300 -0.171 0.000 1.004 69 V CB 1.547 33.224 31.823 -0.243 0.000 1.045 69 V HN 1.826 nan 8.190 nan 0.000 0.465 70 I N 1.067 121.533 120.570 -0.173 0.000 2.908 70 I HA 0.529 4.700 4.170 0.001 0.000 0.300 70 I C -1.144 174.942 176.117 -0.050 0.000 1.385 70 I CA -0.421 60.842 61.300 -0.063 0.000 1.004 70 I CB 2.224 40.205 38.000 -0.032 0.000 1.309 70 I HN 1.029 nan 8.210 nan 0.000 0.449 71 E N 3.963 124.185 120.200 0.037 0.000 2.176 71 E HA 0.504 4.855 4.350 0.001 0.000 0.267 71 E C -1.218 175.413 176.600 0.052 0.000 0.893 71 E CA -0.644 55.809 56.400 0.087 0.000 0.761 71 E CB 1.496 31.276 29.700 0.133 0.000 1.133 71 E HN 0.548 nan 8.360 nan 0.000 0.409 72 S N 3.233 118.962 115.700 0.048 0.000 2.480 72 S HA 0.354 4.825 4.470 0.001 0.000 0.286 72 S C -0.194 174.428 174.600 0.036 0.000 1.180 72 S CA -0.815 57.405 58.200 0.034 0.000 1.075 72 S CB 1.486 64.701 63.200 0.025 0.000 0.996 72 S HN 0.555 nan 8.310 nan 0.000 0.487 73 E N 2.330 122.547 120.200 0.028 0.000 2.101 73 E HA 0.495 4.846 4.350 0.001 0.000 0.260 73 E C 0.932 177.542 176.600 0.017 0.000 0.897 73 E CA -0.239 56.175 56.400 0.025 0.000 0.744 73 E CB 0.799 30.513 29.700 0.023 0.000 1.140 73 E HN 0.925 nan 8.360 nan 0.000 0.419 74 G N 0.000 108.810 108.800 0.016 0.000 0.000 74 G HA2 0.000 3.961 3.960 0.001 0.000 0.000 74 G HA3 0.000 3.961 3.960 0.001 0.000 0.000 74 G CA 0.000 45.106 45.100 0.010 0.000 0.000 74 G HN 0.000 nan 8.290 nan 0.000 0.000