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 1gtd_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFXVEVRIRL KKGXLNPEAA TIERALALLG YEVEDTDTTD VITFTXDEDS DATA SEQUENCE LEAVEREVED XCQRLLCNPV IHDYDVSINE XS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.305 176.600 -0.491 0.000 0.988 2 K CA 0.000 56.078 56.287 -0.349 0.000 0.838 2 K CB 0.000 32.228 32.500 -0.453 0.000 1.064 6 E N 2.338 122.358 120.200 -0.301 0.000 2.260 6 E HA 0.722 5.081 4.350 0.014 0.000 0.266 6 E C -2.043 174.492 176.600 -0.108 0.000 0.887 6 E CA -0.485 55.804 56.400 -0.185 0.000 0.777 6 E CB 2.284 31.926 29.700 -0.096 0.000 1.205 6 E HN 0.493 nan 8.360 nan 0.000 0.414 7 V N 5.305 125.184 119.914 -0.058 0.000 2.357 7 V HA 0.471 4.599 4.120 0.014 0.000 0.284 7 V C -0.206 175.903 176.094 0.025 0.000 1.018 7 V CA -0.723 61.583 62.300 0.009 0.000 0.841 7 V CB 1.324 33.169 31.823 0.037 0.000 0.991 7 V HN 0.625 nan 8.190 nan 0.000 0.437 8 R N 5.566 126.094 120.500 0.047 0.000 2.338 8 R HA 0.737 5.085 4.340 0.014 0.000 0.317 8 R C -1.159 175.182 176.300 0.068 0.000 0.968 8 R CA -0.551 55.573 56.100 0.041 0.000 0.849 8 R CB 1.879 32.200 30.300 0.034 0.000 1.128 8 R HN 0.581 nan 8.270 nan 0.000 0.448 9 I N 2.630 123.215 120.570 0.025 0.000 2.418 9 I HA 0.437 4.615 4.170 0.014 0.000 0.287 9 I C -0.227 175.896 176.117 0.009 0.000 1.008 9 I CA -0.657 60.645 61.300 0.004 0.000 1.104 9 I CB 1.837 39.753 38.000 -0.141 0.000 1.264 9 I HN 0.437 nan 8.210 nan 0.000 0.438 10 R N 6.160 126.710 120.500 0.084 0.000 2.574 10 R HA 0.575 4.923 4.340 0.014 0.000 0.288 10 R C -1.328 175.093 176.300 0.201 0.000 1.004 10 R CA -0.733 55.435 56.100 0.113 0.000 0.895 10 R CB 1.736 32.078 30.300 0.071 0.000 1.191 10 R HN 0.577 nan 8.270 nan 0.000 0.444 11 L N 4.198 125.559 121.223 0.230 0.000 2.514 11 L HA 0.063 4.412 4.340 0.014 0.000 0.280 11 L C 0.465 177.382 176.870 0.079 0.000 1.223 11 L CA 0.550 55.491 54.840 0.169 0.000 0.864 11 L CB 0.310 42.425 42.059 0.094 0.000 1.118 11 L HN 0.520 nan 8.230 nan 0.000 0.494 12 K N 2.917 123.340 120.400 0.039 0.000 2.380 12 K HA 0.054 4.382 4.320 0.014 0.000 0.267 12 K C 0.025 176.631 176.600 0.010 0.000 0.990 12 K CA -0.376 55.923 56.287 0.019 0.000 0.946 12 K CB 0.393 32.894 32.500 0.002 0.000 0.937 12 K HN 0.387 nan 8.250 nan 0.000 0.491 13 K N 1.038 121.443 120.400 0.008 0.000 2.524 13 K HA 0.037 4.365 4.320 0.014 0.000 0.279 13 K C 0.284 176.884 176.600 0.000 0.000 0.993 13 K CA 1.035 57.325 56.287 0.005 0.000 1.030 13 K CB 0.075 32.577 32.500 0.003 0.000 0.891 13 K HN 0.785 nan 8.250 nan 0.000 0.488 17 N N 5.189 123.898 118.700 0.014 0.000 2.696 17 N HA 0.464 5.212 4.740 0.014 0.000 0.246 17 N C -2.150 173.371 175.510 0.020 0.000 1.057 17 N CA -1.710 51.354 53.050 0.023 0.000 0.867 17 N CB 1.768 40.272 38.487 0.028 0.000 1.141 17 N HN 0.427 nan 8.380 nan 0.000 0.517 18 P HA -0.207 nan 4.420 nan 0.000 0.216 18 P C 0.934 178.243 177.300 0.015 0.000 1.157 18 P CA 1.116 64.225 63.100 0.016 0.000 0.880 18 P CB 0.348 32.058 31.700 0.016 0.000 0.791 19 E N -0.688 119.523 120.200 0.018 0.000 2.051 19 E HA -0.143 4.216 4.350 0.014 0.000 0.192 19 E C 2.147 178.755 176.600 0.012 0.000 0.991 19 E CA 1.569 57.978 56.400 0.015 0.000 0.799 19 E CB -1.138 28.572 29.700 0.016 0.000 0.748 19 E HN 0.113 nan 8.360 nan 0.000 0.449 20 A N 1.350 124.180 122.820 0.015 0.000 1.908 20 A HA -0.167 4.162 4.320 0.014 0.000 0.218 20 A C 2.398 179.989 177.584 0.012 0.000 1.181 20 A CA 2.478 54.523 52.037 0.013 0.000 0.627 20 A CB -0.652 18.358 19.000 0.017 0.000 0.818 20 A HN 0.278 nan 8.150 nan 0.000 0.445 21 A N -1.285 121.542 122.820 0.013 0.000 1.930 21 A HA -0.022 4.306 4.320 0.014 0.000 0.217 21 A C 2.283 179.874 177.584 0.012 0.000 1.175 21 A CA 2.137 54.182 52.037 0.012 0.000 0.627 21 A CB -1.096 17.910 19.000 0.012 0.000 0.815 21 A HN 0.441 nan 8.150 nan 0.000 0.443 22 T N 0.324 114.884 114.554 0.011 0.000 2.777 22 T HA -0.061 4.297 4.350 0.014 0.000 0.266 22 T C 1.798 176.504 174.700 0.009 0.000 1.040 22 T CA 1.484 63.590 62.100 0.010 0.000 1.141 22 T CB -0.368 68.505 68.868 0.009 0.000 0.868 22 T HN 0.412 nan 8.240 nan 0.000 0.444 23 I N 0.852 121.425 120.570 0.006 0.000 2.179 23 I HA -0.151 4.027 4.170 0.014 0.000 0.242 23 I C 2.748 178.868 176.117 0.005 0.000 1.088 23 I CA 1.358 62.657 61.300 -0.000 0.000 1.357 23 I CB -0.305 37.690 38.000 -0.007 0.000 1.051 23 I HN 0.295 nan 8.210 nan 0.000 0.409 24 E N 1.085 121.291 120.200 0.010 0.000 2.058 24 E HA -0.303 4.055 4.350 0.014 0.000 0.194 24 E C 2.368 178.984 176.600 0.027 0.000 0.997 24 E CA 1.454 57.865 56.400 0.018 0.000 0.801 24 E CB -0.025 29.685 29.700 0.017 0.000 0.746 24 E HN 0.255 nan 8.360 nan 0.000 0.450 25 R N -0.042 120.471 120.500 0.023 0.000 2.081 25 R HA -0.126 4.222 4.340 0.014 0.000 0.235 25 R C 2.240 178.561 176.300 0.034 0.000 1.131 25 R CA 1.366 57.481 56.100 0.026 0.000 0.960 25 R CB -0.332 29.980 30.300 0.020 0.000 0.856 25 R HN 0.215 nan 8.270 nan 0.000 0.436 26 A N 1.195 124.032 122.820 0.030 0.000 1.883 26 A HA -0.170 4.158 4.320 0.014 0.000 0.217 26 A C 2.213 179.835 177.584 0.062 0.000 1.186 26 A CA 1.472 53.531 52.037 0.036 0.000 0.624 26 A CB -0.716 18.297 19.000 0.022 0.000 0.822 26 A HN 0.368 nan 8.150 nan 0.000 0.444 27 L N -0.827 120.432 121.223 0.060 0.000 2.012 27 L HA -0.261 4.088 4.340 0.014 0.000 0.210 27 L C 3.162 180.141 176.870 0.182 0.000 1.073 27 L CA 1.249 56.160 54.840 0.118 0.000 0.748 27 L CB -0.663 41.430 42.059 0.056 0.000 0.891 27 L HN 0.470 nan 8.230 nan 0.000 0.431 28 A N 0.089 122.973 122.820 0.108 0.000 1.917 28 A HA -0.227 4.101 4.320 0.014 0.000 0.219 28 A C 2.228 179.852 177.584 0.066 0.000 1.182 28 A CA 1.762 53.848 52.037 0.081 0.000 0.633 28 A CB -0.824 18.206 19.000 0.050 0.000 0.819 28 A HN 0.410 nan 8.150 nan 0.000 0.448 29 L N -0.994 120.267 121.223 0.063 0.000 2.141 29 L HA -0.095 4.254 4.340 0.014 0.000 0.209 29 L C 2.179 179.082 176.870 0.055 0.000 1.094 29 L CA 0.760 55.628 54.840 0.047 0.000 0.763 29 L CB -0.411 41.672 42.059 0.040 0.000 0.908 29 L HN 0.366 nan 8.230 nan 0.000 0.437 30 L N -0.448 120.841 121.223 0.110 0.000 2.610 30 L HA 0.058 4.407 4.340 0.014 0.000 0.232 30 L C 1.356 178.234 176.870 0.014 0.000 1.149 30 L CA 0.668 55.591 54.840 0.138 0.000 0.872 30 L CB -0.275 41.965 42.059 0.301 0.000 0.992 30 L HN 0.526 nan 8.230 nan 0.000 0.447 31 G N -1.266 107.519 108.800 -0.025 0.000 2.148 31 G HA2 -0.274 3.694 3.960 0.014 0.000 0.203 31 G HA3 -0.274 3.694 3.960 0.014 0.000 0.203 31 G C -0.237 174.488 174.900 -0.291 0.000 0.993 31 G CA -0.613 44.376 45.100 -0.184 0.000 0.661 31 G HN 0.239 nan 8.290 nan 0.000 0.518 32 Y N 1.129 121.431 120.300 0.003 0.000 2.331 32 Y HA 0.573 5.131 4.550 0.014 0.000 0.338 32 Y C 0.359 176.261 175.900 0.003 0.000 0.976 32 Y CA -1.023 57.079 58.100 0.003 0.000 1.137 32 Y CB 1.266 39.728 38.460 0.003 0.000 1.172 32 Y HN -0.012 nan 8.280 nan 0.000 0.478 33 E N 4.343 124.616 120.200 0.122 0.000 2.001 33 E HA 0.303 4.661 4.350 0.014 0.000 0.279 33 E C -0.771 175.876 176.600 0.078 0.000 1.045 33 E CA -0.299 56.147 56.400 0.077 0.000 0.833 33 E CB 1.050 30.773 29.700 0.038 0.000 1.077 33 E HN 0.506 nan 8.360 nan 0.000 0.397 34 V N 0.212 120.168 119.914 0.070 0.000 2.769 34 V HA 0.618 4.746 4.120 0.014 0.000 0.312 34 V C -0.141 175.973 176.094 0.034 0.000 1.061 34 V CA -0.849 61.480 62.300 0.050 0.000 0.931 34 V CB 2.715 34.564 31.823 0.042 0.000 1.010 34 V HN 0.259 nan 8.190 nan 0.000 0.433 35 E N 0.765 120.980 120.200 0.025 0.000 2.320 35 E HA 0.385 4.743 4.350 0.014 0.000 0.264 35 E C -0.863 175.746 176.600 0.015 0.000 0.923 35 E CA -0.443 55.969 56.400 0.019 0.000 0.796 35 E CB 1.400 31.110 29.700 0.017 0.000 1.262 35 E HN 0.925 nan 8.360 nan 0.000 0.428 36 D N 0.838 121.246 120.400 0.013 0.000 2.686 36 D HA -0.124 4.524 4.640 0.014 0.000 0.235 36 D C -0.662 175.645 176.300 0.011 0.000 1.160 36 D CA 0.902 54.908 54.000 0.011 0.000 0.645 36 D CB -1.437 39.369 40.800 0.010 0.000 1.039 36 D HN 0.269 nan 8.370 nan 0.000 0.423 37 T N 1.121 115.682 114.554 0.011 0.000 2.870 37 T HA 0.243 4.602 4.350 0.014 0.000 0.300 37 T C 0.265 174.972 174.700 0.011 0.000 0.989 37 T CA 0.062 62.168 62.100 0.009 0.000 1.139 37 T CB 1.835 70.708 68.868 0.008 0.000 0.920 37 T HN 0.149 nan 8.240 nan 0.000 0.537 38 D N 0.742 121.149 120.400 0.011 0.000 2.570 38 D HA 0.584 5.233 4.640 0.014 0.000 0.244 38 D C -0.814 175.495 176.300 0.015 0.000 1.178 38 D CA -0.402 53.607 54.000 0.016 0.000 0.881 38 D CB 2.198 43.008 40.800 0.017 0.000 1.453 38 D HN 0.578 nan 8.370 nan 0.000 0.447 39 T N -1.617 112.950 114.554 0.022 0.000 2.912 39 T HA 0.755 5.113 4.350 0.014 0.000 0.299 39 T C -0.872 173.843 174.700 0.024 0.000 1.052 39 T CA -0.561 61.550 62.100 0.019 0.000 0.996 39 T CB 1.534 70.413 68.868 0.019 0.000 1.070 39 T HN 0.167 nan 8.240 nan 0.000 0.465 40 T N 2.542 117.106 114.554 0.016 0.000 2.876 40 T HA 0.522 4.880 4.350 0.014 0.000 0.289 40 T C -1.323 173.379 174.700 0.004 0.000 1.014 40 T CA -0.804 61.305 62.100 0.015 0.000 0.986 40 T CB 1.463 70.340 68.868 0.015 0.000 1.021 40 T HN 0.684 nan 8.240 nan 0.000 0.458 41 D N 2.172 122.568 120.400 -0.007 0.000 2.344 41 D HA 0.459 5.108 4.640 0.014 0.000 0.239 41 D C -0.736 175.559 176.300 -0.008 0.000 1.064 41 D CA -0.231 53.761 54.000 -0.014 0.000 0.829 41 D CB 2.315 43.091 40.800 -0.039 0.000 1.129 41 D HN 0.175 nan 8.370 nan 0.000 0.506 42 V N 4.064 123.979 119.914 0.001 0.000 2.409 42 V HA 0.336 4.464 4.120 0.014 0.000 0.291 42 V C -0.013 176.095 176.094 0.023 0.000 1.020 42 V CA -0.780 61.525 62.300 0.009 0.000 0.848 42 V CB 1.803 33.629 31.823 0.006 0.000 0.990 42 V HN 0.381 nan 8.190 nan 0.000 0.430 43 I N 4.702 125.296 120.570 0.041 0.000 2.362 43 I HA 0.512 4.690 4.170 0.014 0.000 0.289 43 I C 0.438 176.620 176.117 0.108 0.000 0.994 43 I CA -0.176 61.184 61.300 0.100 0.000 1.158 43 I CB 1.526 39.615 38.000 0.150 0.000 1.315 43 I HN 0.721 nan 8.210 nan 0.000 0.451 44 T N 3.625 118.247 114.554 0.113 0.000 2.912 44 T HA 0.911 5.269 4.350 0.014 0.000 0.288 44 T C -0.638 174.170 174.700 0.180 0.000 1.030 44 T CA -0.708 61.400 62.100 0.013 0.000 1.020 44 T CB 2.256 71.119 68.868 -0.009 0.000 1.056 44 T HN 0.450 nan 8.240 nan 0.000 0.480 45 F N -2.411 117.546 119.950 0.012 0.000 2.714 45 F HA 0.572 5.106 4.527 0.012 0.000 0.313 45 F C -0.666 175.153 175.800 0.032 0.000 1.104 45 F CA -1.145 56.864 58.000 0.015 0.000 1.005 45 F CB 0.213 39.217 39.000 0.007 0.000 1.268 45 F HN 0.665 nan 8.300 nan 0.000 0.449 49 E N 0.454 120.843 120.200 0.315 0.000 2.454 49 E HA 0.296 4.654 4.350 0.014 0.000 0.279 49 E C -0.284 176.484 176.600 0.281 0.000 1.029 49 E CA -0.387 56.189 56.400 0.292 0.000 0.831 49 E CB 1.496 31.357 29.700 0.269 0.000 1.405 49 E HN 0.201 nan 8.360 nan 0.000 0.463 50 D N -0.312 120.197 120.400 0.182 0.000 2.271 50 D HA 0.041 4.690 4.640 0.014 0.000 0.206 50 D C 0.318 176.726 176.300 0.180 0.000 0.967 50 D CA 0.765 54.849 54.000 0.139 0.000 0.867 50 D CB 0.410 41.257 40.800 0.077 0.000 0.960 50 D HN 0.269 nan 8.370 nan 0.000 0.509 51 S N -1.071 114.737 115.700 0.180 0.000 2.596 51 S HA 0.278 4.756 4.470 0.014 0.000 0.270 51 S C 0.231 174.759 174.600 -0.119 0.000 1.155 51 S CA -0.880 57.409 58.200 0.148 0.000 0.827 51 S CB 1.347 64.579 63.200 0.053 0.000 1.130 51 S HN -0.037 nan 8.310 nan 0.000 0.467 52 L N 1.091 122.256 121.223 -0.097 0.000 2.217 52 L HA 0.213 4.561 4.340 0.014 0.000 0.211 52 L C 2.299 178.999 176.870 -0.282 0.000 1.107 52 L CA 2.052 56.661 54.840 -0.385 0.000 0.783 52 L CB -0.692 41.349 42.059 -0.031 0.000 0.919 52 L HN 0.992 nan 8.230 nan 0.000 0.442 53 E N -0.469 119.648 120.200 -0.139 0.000 2.072 53 E HA -0.200 4.158 4.350 0.014 0.000 0.191 53 E C 2.075 178.611 176.600 -0.106 0.000 0.985 53 E CA 1.009 57.353 56.400 -0.093 0.000 0.801 53 E CB -0.092 29.582 29.700 -0.042 0.000 0.750 53 E HN 0.608 nan 8.360 nan 0.000 0.452 54 A N 0.507 123.256 122.820 -0.117 0.000 1.930 54 A HA -0.094 4.234 4.320 0.014 0.000 0.217 54 A C 2.363 179.871 177.584 -0.127 0.000 1.175 54 A CA 1.166 53.147 52.037 -0.092 0.000 0.627 54 A CB -0.515 18.450 19.000 -0.059 0.000 0.815 54 A HN 0.214 nan 8.150 nan 0.000 0.443 55 V N 0.203 119.966 119.914 -0.253 0.000 2.343 55 V HA -0.284 3.844 4.120 0.014 0.000 0.247 55 V C 2.402 178.405 176.094 -0.151 0.000 1.051 55 V CA 2.315 64.460 62.300 -0.257 0.000 1.036 55 V CB -0.884 30.600 31.823 -0.566 0.000 0.654 55 V HN 0.635 nan 8.190 nan 0.000 0.451 56 E N -0.030 120.075 120.200 -0.157 0.000 2.038 56 E HA -0.230 4.129 4.350 0.014 0.000 0.195 56 E C 2.488 179.066 176.600 -0.036 0.000 1.000 56 E CA 1.387 57.738 56.400 -0.081 0.000 0.803 56 E CB -0.212 29.444 29.700 -0.073 0.000 0.750 56 E HN 0.533 nan 8.360 nan 0.000 0.448 57 R N 0.592 121.070 120.500 -0.038 0.000 2.115 57 R HA -0.116 4.232 4.340 0.014 0.000 0.230 57 R C 2.184 178.479 176.300 -0.009 0.000 1.111 57 R CA 1.068 57.159 56.100 -0.015 0.000 0.976 57 R CB -0.092 30.198 30.300 -0.017 0.000 0.870 57 R HN 0.203 nan 8.270 nan 0.000 0.445 58 E N 0.108 120.298 120.200 -0.016 0.000 2.028 58 E HA -0.107 4.252 4.350 0.014 0.000 0.190 58 E C 2.033 178.643 176.600 0.016 0.000 0.984 58 E CA 0.963 57.361 56.400 -0.003 0.000 0.800 58 E CB 0.134 29.832 29.700 -0.002 0.000 0.758 58 E HN 0.005 nan 8.360 nan 0.000 0.448 59 V N 1.472 121.406 119.914 0.034 0.000 2.287 59 V HA -0.292 3.837 4.120 0.014 0.000 0.248 59 V C 2.365 178.474 176.094 0.026 0.000 1.053 59 V CA 2.153 64.499 62.300 0.076 0.000 1.027 59 V CB -0.547 31.319 31.823 0.072 0.000 0.646 59 V HN 0.295 nan 8.190 nan 0.000 0.447 60 E N 0.841 121.055 120.200 0.023 0.000 2.130 60 E HA -0.183 4.175 4.350 0.014 0.000 0.196 60 E C 1.049 177.647 176.600 -0.003 0.000 0.998 60 E CA 1.391 57.810 56.400 0.032 0.000 0.806 60 E CB -0.372 29.363 29.700 0.059 0.000 0.738 60 E HN 0.747 nan 8.360 nan 0.000 0.459 64 Q N 1.843 121.559 119.800 -0.141 0.000 2.119 64 Q HA -0.073 4.275 4.340 0.014 0.000 0.201 64 Q C 1.777 177.761 176.000 -0.027 0.000 0.972 64 Q CA 1.355 57.132 55.803 -0.043 0.000 0.847 64 Q CB -0.248 28.492 28.738 0.004 0.000 0.903 64 Q HN 0.832 nan 8.270 nan 0.000 0.433 65 R N -1.101 119.375 120.500 -0.040 0.000 2.577 65 R HA 0.286 4.635 4.340 0.014 0.000 0.344 65 R C 1.147 177.425 176.300 -0.036 0.000 1.037 65 R CA -0.081 56.003 56.100 -0.027 0.000 1.102 65 R CB 0.671 30.957 30.300 -0.022 0.000 1.313 65 R HN 0.034 nan 8.270 nan 0.000 0.561 66 L N -0.456 120.736 121.223 -0.052 0.000 1.492 66 L HA 0.198 4.547 4.340 0.014 0.000 0.135 66 L C 1.216 178.049 176.870 -0.063 0.000 1.363 66 L CA 0.405 55.213 54.840 -0.054 0.000 1.164 66 L CB -0.485 41.535 42.059 -0.066 0.000 2.427 66 L HN 0.179 nan 8.230 nan 0.000 0.476 67 L N 1.015 122.183 121.223 -0.091 0.000 2.141 67 L HA -0.048 4.301 4.340 0.014 0.000 0.209 67 L C 1.207 178.004 176.870 -0.121 0.000 1.094 67 L CA 1.223 56.000 54.840 -0.104 0.000 0.763 67 L CB -0.457 41.533 42.059 -0.116 0.000 0.908 67 L HN 0.610 nan 8.230 nan 0.000 0.437 68 C N -3.780 115.458 119.300 -0.104 0.000 3.293 68 C HA 0.482 4.951 4.460 0.014 0.000 0.362 68 C C -0.709 174.364 174.990 0.139 0.000 1.539 68 C CA -1.235 57.764 59.018 -0.032 0.000 1.201 68 C CB 1.579 29.235 27.740 -0.141 0.000 1.770 68 C HN 0.188 nan 8.230 nan 0.000 0.440 69 N N 1.622 120.582 118.700 0.433 0.000 2.626 69 N HA 0.431 5.179 4.740 0.014 0.000 0.242 69 N C -1.459 174.186 175.510 0.226 0.000 1.005 69 N CA -2.147 51.043 53.050 0.233 0.000 0.905 69 N CB 1.464 40.018 38.487 0.112 0.000 1.128 69 N HN 0.573 nan 8.380 nan 0.000 0.512 70 P HA -0.163 nan 4.420 nan 0.000 0.218 70 P C 1.330 178.699 177.300 0.115 0.000 1.146 70 P CA 0.807 64.052 63.100 0.242 0.000 0.813 70 P CB 0.539 32.398 31.700 0.264 0.000 0.778 71 V N 1.090 121.040 119.914 0.060 0.000 2.332 71 V HA -0.203 3.926 4.120 0.014 0.000 0.248 71 V C 2.536 178.614 176.094 -0.028 0.000 1.055 71 V CA 2.222 64.529 62.300 0.012 0.000 1.038 71 V CB -1.074 30.748 31.823 -0.002 0.000 0.651 71 V HN 0.185 nan 8.190 nan 0.000 0.450 72 I N -3.751 116.764 120.570 -0.092 0.000 4.181 72 I HA 0.322 4.501 4.170 0.014 0.000 0.331 72 I C 0.661 176.646 176.117 -0.220 0.000 1.312 72 I CA -0.116 61.070 61.300 -0.189 0.000 1.146 72 I CB 0.017 37.836 38.000 -0.302 0.000 1.074 72 I HN 0.237 nan 8.210 nan 0.000 0.402 73 H N 1.754 120.866 119.070 0.069 0.000 2.469 73 H HA 0.490 5.054 4.556 0.014 0.000 0.342 73 H C -1.069 174.326 175.328 0.112 0.000 1.115 73 H CA -0.789 55.316 56.048 0.094 0.000 1.204 73 H CB 1.568 31.404 29.762 0.122 0.000 1.492 73 H HN 0.072 nan 8.280 nan 0.000 0.499 74 D N 2.245 122.774 120.400 0.214 0.000 2.193 74 D HA 0.125 4.773 4.640 0.014 0.000 0.244 74 D C -0.778 175.605 176.300 0.137 0.000 1.064 74 D CA -0.200 53.846 54.000 0.076 0.000 0.845 74 D CB 1.473 42.288 40.800 0.025 0.000 1.148 74 D HN 0.471 nan 8.370 nan 0.000 0.464 75 Y N -0.904 119.421 120.300 0.040 0.000 2.545 75 Y HA 0.591 5.148 4.550 0.012 0.000 0.348 75 Y C -0.980 174.925 175.900 0.009 0.000 1.002 75 Y CA -1.131 56.980 58.100 0.019 0.000 1.039 75 Y CB 1.546 40.014 38.460 0.014 0.000 1.271 75 Y HN -0.015 nan 8.280 nan 0.000 0.467 76 D N 1.482 122.003 120.400 0.202 0.000 2.457 76 D HA 0.595 5.244 4.640 0.014 0.000 0.240 76 D C -1.294 175.093 176.300 0.145 0.000 1.041 76 D CA -0.452 53.614 54.000 0.110 0.000 0.861 76 D CB 2.954 43.782 40.800 0.046 0.000 1.394 76 D HN 0.478 nan 8.370 nan 0.000 0.473 77 V N 1.345 121.321 119.914 0.103 0.000 2.569 77 V HA 0.403 4.531 4.120 0.014 0.000 0.301 77 V C -0.391 175.709 176.094 0.010 0.000 1.044 77 V CA -0.694 61.643 62.300 0.062 0.000 0.874 77 V CB 1.743 33.625 31.823 0.097 0.000 1.002 77 V HN 0.673 nan 8.190 nan 0.000 0.424 78 S N 5.872 121.557 115.700 -0.025 0.000 2.502 78 S HA 0.806 5.285 4.470 0.014 0.000 0.304 78 S C -1.041 173.527 174.600 -0.053 0.000 1.097 78 S CA -0.750 57.433 58.200 -0.030 0.000 1.045 78 S CB 1.780 64.966 63.200 -0.024 0.000 1.019 78 S HN 0.414 nan 8.310 nan 0.000 0.481 79 I N 3.414 123.965 120.570 -0.031 0.000 2.382 79 I HA 0.428 4.606 4.170 0.014 0.000 0.286 79 I C -0.773 175.370 176.117 0.042 0.000 1.002 79 I CA -0.831 60.460 61.300 -0.016 0.000 1.135 79 I CB 1.049 39.026 38.000 -0.040 0.000 1.288 79 I HN 0.677 nan 8.210 nan 0.000 0.448 80 N N 5.459 124.192 118.700 0.056 0.000 2.392 80 N HA 0.278 5.026 4.740 0.014 0.000 0.283 80 N C -0.076 175.495 175.510 0.102 0.000 1.003 80 N CA -0.463 52.624 53.050 0.061 0.000 0.892 80 N CB 2.516 41.013 38.487 0.016 0.000 1.193 80 N HN 0.607 nan 8.380 nan 0.000 0.487 83 S N 0.000 115.650 115.700 -0.084 0.000 2.498 83 S HA 0.000 4.478 4.470 0.014 0.000 0.327 83 S CA 0.000 nan 58.200 nan 0.000 1.107 83 S CB 0.000 nan 63.200 nan 0.000 0.593 83 S HN 0.000 nan 8.310 nan 0.000 0.517