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 2wdh_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.592 176.600 -0.013 0.000 0.000 19 K CA 0.000 56.283 56.287 -0.007 0.000 0.000 19 K CB 0.000 32.496 32.500 -0.006 0.000 0.000 20 A N 1.507 124.319 122.820 -0.014 0.000 2.065 20 A HA 0.058 4.378 4.320 -0.000 0.000 0.233 20 A C -1.247 176.319 177.584 -0.031 0.000 2.200 20 A CA -0.320 51.702 52.037 -0.023 0.000 2.139 20 A CB -1.229 17.753 19.000 -0.031 0.000 0.354 20 A HN 0.061 nan 8.150 nan 0.000 0.967 21 K N 1.002 121.390 120.400 -0.019 0.000 2.383 21 K HA 0.326 4.646 4.320 -0.000 0.000 0.286 21 K C 1.492 178.068 176.600 -0.041 0.000 1.051 21 K CA 0.016 56.292 56.287 -0.017 0.000 0.974 21 K CB 1.200 33.705 32.500 0.009 0.000 0.968 21 K HN 0.443 nan 8.250 nan 0.000 0.475 22 V N 3.360 123.218 119.914 -0.093 0.000 2.688 22 V HA -0.295 3.825 4.120 -0.000 0.000 0.256 22 V C 2.233 178.261 176.094 -0.110 0.000 1.084 22 V CA 1.732 63.912 62.300 -0.201 0.000 1.103 22 V CB -0.763 30.786 31.823 -0.458 0.000 0.688 22 V HN 0.751 nan 8.190 nan 0.000 0.480 23 K N 2.408 122.827 120.400 0.032 0.000 1.980 23 K HA -0.174 4.146 4.320 -0.000 0.000 0.223 23 K C 1.368 178.054 176.600 0.143 0.000 1.052 23 K CA 2.238 58.619 56.287 0.157 0.000 0.974 23 K CB -0.766 31.811 32.500 0.128 0.000 0.734 23 K HN 0.430 nan 8.250 nan 0.000 0.447 24 A N 0.172 123.040 122.820 0.079 0.000 3.202 24 A HA 0.228 4.548 4.320 -0.000 0.000 0.258 24 A C -0.079 177.521 177.584 0.027 0.000 1.572 24 A CA 0.077 52.154 52.037 0.066 0.000 1.241 24 A CB -0.373 18.657 19.000 0.049 0.000 1.127 24 A HN 0.459 nan 8.150 nan 0.000 0.648 25 T N -0.105 114.453 114.554 0.007 0.000 3.144 25 T HA 0.375 4.725 4.350 -0.000 0.000 0.290 25 T C 0.022 174.694 174.700 -0.047 0.000 0.966 25 T CA 0.154 62.231 62.100 -0.038 0.000 0.907 25 T CB -0.203 68.611 68.868 -0.090 0.000 1.152 25 T HN 0.374 nan 8.240 nan 0.000 0.532 26 L N 0.063 121.288 121.223 0.002 0.000 2.376 26 L HA 0.739 5.079 4.340 -0.000 0.000 0.258 26 L C 0.943 177.880 176.870 0.112 0.000 1.013 26 L CA -1.392 53.448 54.840 -0.000 0.000 0.822 26 L CB 1.727 43.709 42.059 -0.129 0.000 1.388 26 L HN 0.170 nan 8.230 nan 0.000 0.413 27 G N -0.184 108.682 108.800 0.110 0.000 2.580 27 G HA2 0.097 4.057 3.960 -0.000 0.000 0.225 27 G HA3 0.097 4.057 3.960 -0.000 0.000 0.225 27 G C -0.410 174.637 174.900 0.244 0.000 1.521 27 G CA -0.241 44.940 45.100 0.136 0.000 1.068 27 G HN 0.657 nan 8.290 nan 0.000 0.564 28 E N -0.317 119.990 120.200 0.179 0.000 2.289 28 E HA 0.452 4.802 4.350 -0.000 0.000 0.278 28 E C -1.133 175.620 176.600 0.255 0.000 1.032 28 E CA -0.485 56.009 56.400 0.156 0.000 0.854 28 E CB 0.398 30.139 29.700 0.069 0.000 1.046 28 E HN 0.317 nan 8.360 nan 0.000 0.409 29 F N 1.544 121.510 119.950 0.027 0.000 2.628 29 F HA 0.301 4.828 4.527 -0.000 0.000 0.309 29 F C -1.076 174.727 175.800 0.005 0.000 1.108 29 F CA -1.437 56.576 58.000 0.021 0.000 0.971 29 F CB 1.085 40.111 39.000 0.044 0.000 1.279 29 F HN 0.207 nan 8.300 nan 0.000 0.441 30 D N 4.735 125.170 120.400 0.058 0.000 2.416 30 D HA 0.127 4.767 4.640 -0.000 0.000 0.240 30 D C 0.808 177.114 176.300 0.010 0.000 1.250 30 D CA -0.280 53.695 54.000 -0.041 0.000 0.967 30 D CB 0.527 41.323 40.800 -0.006 0.000 1.059 30 D HN 0.757 nan 8.370 nan 0.000 0.512 31 L N 1.541 122.673 121.223 -0.152 0.000 2.801 31 L HA 0.366 4.706 4.340 -0.000 0.000 0.250 31 L C 1.175 178.027 176.870 -0.029 0.000 1.222 31 L CA -0.126 54.693 54.840 -0.034 0.000 1.054 31 L CB -0.042 41.909 42.059 -0.180 0.000 1.330 31 L HN 0.146 nan 8.230 nan 0.000 0.426 32 R N -0.164 120.329 120.500 -0.011 0.000 2.310 32 R HA 0.120 4.460 4.340 -0.000 0.000 0.199 32 R C 0.415 176.735 176.300 0.034 0.000 0.891 32 R CA -0.101 56.006 56.100 0.012 0.000 1.060 32 R CB 0.248 30.545 30.300 -0.005 0.000 1.188 32 R HN 0.448 nan 8.270 nan 0.000 0.607 33 D N 0.736 121.121 120.400 -0.024 0.000 2.434 33 D HA -0.128 4.512 4.640 -0.000 0.000 0.252 33 D C -0.402 175.851 176.300 -0.078 0.000 1.185 33 D CA 0.031 53.945 54.000 -0.143 0.000 0.886 33 D CB 0.519 41.252 40.800 -0.112 0.000 1.148 33 D HN 0.337 nan 8.370 nan 0.000 0.483 34 Y N 2.459 122.767 120.300 0.012 0.000 2.882 34 Y HA 0.436 4.986 4.550 -0.000 0.000 0.361 34 Y C 0.990 176.893 175.900 0.006 0.000 1.058 34 Y CA -0.555 57.549 58.100 0.007 0.000 1.575 34 Y CB 0.085 38.547 38.460 0.004 0.000 1.383 34 Y HN 0.273 nan 8.280 nan 0.000 0.515 35 R N -0.118 120.374 120.500 -0.013 0.000 2.716 35 R HA 0.057 4.397 4.340 -0.000 0.000 0.186 35 R C 0.202 176.504 176.300 0.004 0.000 0.830 35 R CA 0.211 56.316 56.100 0.008 0.000 1.059 35 R CB -0.160 30.104 30.300 -0.061 0.000 1.531 35 R HN 0.321 nan 8.270 nan 0.000 0.633 36 N N 4.675 123.369 118.700 -0.011 0.000 2.921 36 N HA -0.062 4.678 4.740 -0.000 0.000 0.325 36 N C 1.453 176.968 175.510 0.007 0.000 1.194 36 N CA 0.558 53.606 53.050 -0.003 0.000 1.184 36 N CB 0.072 38.558 38.487 -0.002 0.000 1.433 36 N HN 0.109 nan 8.380 nan 0.000 0.539 37 V N -1.603 118.320 119.914 0.014 0.000 2.409 37 V HA -0.370 3.750 4.120 -0.000 0.000 0.261 37 V C 1.841 177.944 176.094 0.016 0.000 1.099 37 V CA 1.743 64.055 62.300 0.020 0.000 1.100 37 V CB -0.653 31.177 31.823 0.011 0.000 0.677 37 V HN 0.383 nan 8.190 nan 0.000 0.460 38 E N 0.471 120.670 120.200 -0.001 0.000 2.028 38 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 38 E C 2.347 178.935 176.600 -0.020 0.000 0.988 38 E CA 1.643 58.035 56.400 -0.014 0.000 0.799 38 E CB -0.363 29.322 29.700 -0.024 0.000 0.755 38 E HN 0.624 nan 8.360 nan 0.000 0.447 39 V N 1.903 121.797 119.914 -0.033 0.000 2.233 39 V HA -0.294 3.825 4.120 -0.000 0.000 0.247 39 V C 2.451 178.600 176.094 0.092 0.000 1.050 39 V CA 1.742 63.997 62.300 -0.074 0.000 1.010 39 V CB -0.691 31.050 31.823 -0.137 0.000 0.637 39 V HN 0.228 nan 8.190 nan 0.000 0.444 40 L N -0.224 121.064 121.223 0.109 0.000 1.989 40 L HA -0.228 4.112 4.340 -0.000 0.000 0.211 40 L C 2.611 179.638 176.870 0.261 0.000 1.071 40 L CA 2.035 56.990 54.840 0.192 0.000 0.749 40 L CB -0.763 41.342 42.059 0.077 0.000 0.890 40 L HN 0.286 nan 8.230 nan 0.000 0.431 41 K N 0.726 121.200 120.400 0.123 0.000 2.189 41 K HA -0.266 4.054 4.320 -0.000 0.000 0.207 41 K C 2.116 178.760 176.600 0.073 0.000 1.046 41 K CA 1.563 57.899 56.287 0.082 0.000 0.928 41 K CB -0.289 32.230 32.500 0.030 0.000 0.720 41 K HN 0.085 nan 8.250 nan 0.000 0.458 42 R N -1.136 119.391 120.500 0.044 0.000 2.280 42 R HA -0.042 4.298 4.340 -0.000 0.000 0.207 42 R C 0.868 177.036 176.300 -0.220 0.000 1.043 42 R CA 0.890 56.914 56.100 -0.126 0.000 1.006 42 R CB -0.056 30.080 30.300 -0.273 0.000 0.885 42 R HN 0.210 nan 8.270 nan 0.000 0.467 43 F N -0.024 119.918 119.950 -0.013 0.000 2.746 43 F HA 0.190 4.717 4.527 0.000 0.000 0.297 43 F C 0.432 176.244 175.800 0.020 0.000 1.113 43 F CA -0.048 57.960 58.000 0.012 0.000 1.367 43 F CB 0.318 39.338 39.000 0.034 0.000 1.111 43 F HN -0.153 nan 8.300 nan 0.000 0.590 44 L N 0.649 121.975 121.223 0.172 0.000 2.305 44 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 44 L C 1.102 178.010 176.870 0.063 0.000 1.085 44 L CA -0.741 54.168 54.840 0.113 0.000 0.813 44 L CB 0.983 43.101 42.059 0.098 0.000 1.157 44 L HN 0.101 nan 8.230 nan 0.000 0.436 45 S N 2.257 117.991 115.700 0.057 0.000 2.680 45 S HA -0.015 4.455 4.470 -0.000 0.000 0.249 45 S C 0.823 175.440 174.600 0.027 0.000 1.358 45 S CA -0.226 57.995 58.200 0.035 0.000 0.963 45 S CB 0.404 63.625 63.200 0.036 0.000 0.984 45 S HN 0.641 nan 8.310 nan 0.000 0.584 46 E N 0.097 120.308 120.200 0.019 0.000 2.494 46 E HA 0.094 4.444 4.350 -0.000 0.000 0.193 46 E C 1.012 177.625 176.600 0.021 0.000 1.074 46 E CA 0.384 56.793 56.400 0.015 0.000 0.867 46 E CB -0.354 29.351 29.700 0.008 0.000 0.924 46 E HN 0.731 nan 8.360 nan 0.000 0.502 47 T N -1.790 112.782 114.554 0.030 0.000 2.987 47 T HA 0.283 4.633 4.350 -0.000 0.000 0.248 47 T C 1.318 176.048 174.700 0.050 0.000 0.997 47 T CA 0.583 62.705 62.100 0.035 0.000 1.013 47 T CB 1.080 69.969 68.868 0.034 0.000 1.077 47 T HN 0.326 nan 8.240 nan 0.000 0.483 48 G N 1.524 110.358 108.800 0.057 0.000 2.705 48 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.193 48 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.193 48 G C -0.144 174.807 174.900 0.086 0.000 1.015 48 G CA -0.758 44.388 45.100 0.077 0.000 0.743 48 G HN 0.253 nan 8.290 nan 0.000 0.476 49 K N 1.512 121.954 120.400 0.070 0.000 2.578 49 K HA 0.006 4.326 4.320 -0.000 0.000 0.279 49 K C 0.681 177.328 176.600 0.077 0.000 0.983 49 K CA 0.229 56.555 56.287 0.064 0.000 1.078 49 K CB 0.552 33.080 32.500 0.048 0.000 0.852 49 K HN 0.281 nan 8.250 nan 0.000 0.490 50 I N 5.018 125.635 120.570 0.078 0.000 2.389 50 I HA -0.013 4.157 4.170 -0.000 0.000 0.295 50 I C 1.044 177.215 176.117 0.090 0.000 1.117 50 I CA -0.248 61.107 61.300 0.092 0.000 1.317 50 I CB -0.889 37.156 38.000 0.075 0.000 1.431 50 I HN 0.367 nan 8.210 nan 0.000 0.521 51 L N 9.064 130.353 121.223 0.110 0.000 2.628 51 L HA -0.039 4.301 4.340 -0.000 0.000 0.292 51 L C -1.307 175.619 176.870 0.093 0.000 1.250 51 L CA -0.786 54.112 54.840 0.096 0.000 0.892 51 L CB -0.306 41.815 42.059 0.104 0.000 1.138 51 L HN 0.403 nan 8.230 nan 0.000 0.502 52 P HA -0.067 nan 4.420 nan 0.000 0.273 52 P C 0.085 177.427 177.300 0.071 0.000 1.258 52 P CA -0.308 62.827 63.100 0.058 0.000 0.802 52 P CB 0.491 32.216 31.700 0.041 0.000 1.040 53 R N -0.068 120.467 120.500 0.059 0.000 2.235 53 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 53 R C 2.358 178.693 176.300 0.057 0.000 1.059 53 R CA 1.232 57.370 56.100 0.064 0.000 0.997 53 R CB -0.313 30.015 30.300 0.048 0.000 0.884 53 R HN 0.362 nan 8.270 nan 0.000 0.462 54 R N -0.215 120.312 120.500 0.045 0.000 2.078 54 R HA 0.035 4.375 4.340 -0.000 0.000 0.224 54 R C 1.990 178.310 176.300 0.034 0.000 1.149 54 R CA 1.218 57.339 56.100 0.034 0.000 0.916 54 R CB -0.411 29.904 30.300 0.025 0.000 0.821 54 R HN 0.029 nan 8.270 nan 0.000 0.434 55 R N 0.710 121.228 120.500 0.031 0.000 2.211 55 R HA -0.115 4.225 4.340 -0.000 0.000 0.240 55 R C 2.171 178.482 176.300 0.019 0.000 1.144 55 R CA 1.911 58.021 56.100 0.017 0.000 0.992 55 R CB -0.802 29.506 30.300 0.014 0.000 0.869 55 R HN 0.580 nan 8.270 nan 0.000 0.462 56 T N -4.217 110.379 114.554 0.070 0.000 3.045 56 T HA 0.178 4.528 4.350 -0.000 0.000 0.239 56 T C 1.322 176.096 174.700 0.124 0.000 1.008 56 T CA 0.747 62.924 62.100 0.128 0.000 1.143 56 T CB 0.097 69.130 68.868 0.274 0.000 0.894 56 T HN 0.303 nan 8.240 nan 0.000 0.451 57 G N 1.910 110.771 108.800 0.101 0.000 2.256 57 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.272 57 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.272 57 G C -0.256 174.703 174.900 0.097 0.000 1.076 57 G CA 0.295 45.444 45.100 0.082 0.000 0.882 57 G HN 0.589 nan 8.290 nan 0.000 0.497 58 L N -0.158 121.131 121.223 0.109 0.000 2.751 58 L HA 0.851 5.191 4.340 -0.000 0.000 0.241 58 L C 1.351 178.252 176.870 0.051 0.000 1.146 58 L CA 0.036 54.931 54.840 0.092 0.000 0.879 58 L CB 0.477 42.598 42.059 0.104 0.000 1.687 58 L HN 0.301 nan 8.230 nan 0.000 0.527 59 S N -1.041 114.677 115.700 0.030 0.000 2.669 59 S HA 0.504 4.974 4.470 -0.000 0.000 0.270 59 S C 1.134 175.743 174.600 0.015 0.000 1.225 59 S CA 0.014 58.224 58.200 0.016 0.000 0.991 59 S CB 1.141 64.342 63.200 0.002 0.000 0.987 59 S HN 0.627 nan 8.310 nan 0.000 0.552 60 A N 2.381 125.207 122.820 0.011 0.000 1.940 60 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 60 A C 2.088 179.674 177.584 0.004 0.000 1.176 60 A CA 2.061 54.104 52.037 0.010 0.000 0.631 60 A CB -0.742 18.262 19.000 0.007 0.000 0.814 60 A HN 0.908 nan 8.150 nan 0.000 0.446 61 K N -0.307 120.092 120.400 -0.001 0.000 1.980 61 K HA -0.133 4.187 4.320 -0.000 0.000 0.208 61 K C 1.937 178.528 176.600 -0.015 0.000 1.043 61 K CA 1.393 57.675 56.287 -0.009 0.000 0.938 61 K CB -0.261 32.232 32.500 -0.013 0.000 0.724 61 K HN 0.518 nan 8.250 nan 0.000 0.438 62 E N 0.444 120.632 120.200 -0.020 0.000 2.086 62 E HA -0.332 4.018 4.350 -0.000 0.000 0.200 62 E C 2.138 178.723 176.600 -0.025 0.000 1.012 62 E CA 1.863 58.243 56.400 -0.034 0.000 0.812 62 E CB -0.144 29.537 29.700 -0.032 0.000 0.743 62 E HN 0.296 nan 8.360 nan 0.000 0.453 63 Q N 1.156 120.957 119.800 0.000 0.000 2.096 63 Q HA -0.239 4.101 4.340 -0.000 0.000 0.208 63 Q C 1.936 177.934 176.000 -0.004 0.000 0.993 63 Q CA 1.969 57.779 55.803 0.011 0.000 0.862 63 Q CB -0.037 28.718 28.738 0.028 0.000 0.915 63 Q HN 0.190 nan 8.270 nan 0.000 0.416 64 R N -0.296 120.202 120.500 -0.004 0.000 2.075 64 R HA -0.082 4.258 4.340 -0.000 0.000 0.230 64 R C 2.511 178.803 176.300 -0.014 0.000 1.140 64 R CA 1.743 57.839 56.100 -0.006 0.000 0.928 64 R CB -0.848 29.450 30.300 -0.004 0.000 0.834 64 R HN 0.369 nan 8.270 nan 0.000 0.429 65 I N 1.436 121.994 120.570 -0.020 0.000 2.285 65 I HA -0.338 3.832 4.170 -0.000 0.000 0.253 65 I C 2.472 178.569 176.117 -0.033 0.000 1.104 65 I CA 1.063 62.349 61.300 -0.025 0.000 1.372 65 I CB -0.517 37.460 38.000 -0.037 0.000 1.057 65 I HN 0.182 nan 8.210 nan 0.000 0.431 66 L N 1.398 122.588 121.223 -0.055 0.000 1.982 66 L HA -0.038 4.302 4.340 -0.000 0.000 0.206 66 L C 2.686 179.522 176.870 -0.056 0.000 1.078 66 L CA 2.225 57.008 54.840 -0.094 0.000 0.749 66 L CB -1.095 40.869 42.059 -0.159 0.000 0.894 66 L HN 0.138 nan 8.230 nan 0.000 0.436 67 A N -0.518 122.283 122.820 -0.031 0.000 1.927 67 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 67 A C 2.247 179.836 177.584 0.010 0.000 1.185 67 A CA 2.382 54.419 52.037 -0.000 0.000 0.639 67 A CB -0.717 18.290 19.000 0.012 0.000 0.820 67 A HN 0.508 nan 8.150 nan 0.000 0.451 68 K N -0.421 119.981 120.400 0.004 0.000 2.057 68 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 68 K C 2.192 178.802 176.600 0.018 0.000 1.049 68 K CA 1.919 58.211 56.287 0.009 0.000 0.931 68 K CB -0.801 31.702 32.500 0.004 0.000 0.714 68 K HN 0.745 nan 8.250 nan 0.000 0.440 69 T N -1.076 113.494 114.554 0.027 0.000 3.023 69 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 69 T C 1.764 176.504 174.700 0.066 0.000 1.093 69 T CA 0.355 62.494 62.100 0.065 0.000 1.129 69 T CB -0.091 68.837 68.868 0.099 0.000 0.899 69 T HN -0.115 nan 8.240 nan 0.000 0.491 70 I N 2.083 122.674 120.570 0.035 0.000 2.090 70 I HA -0.099 4.070 4.170 -0.000 0.000 0.236 70 I C 2.561 178.719 176.117 0.068 0.000 1.064 70 I CA 1.431 62.758 61.300 0.045 0.000 1.324 70 I CB -1.010 37.013 38.000 0.039 0.000 1.044 70 I HN 0.288 nan 8.210 nan 0.000 0.399 71 K N 0.359 120.801 120.400 0.071 0.000 2.077 71 K HA -0.255 4.065 4.320 -0.000 0.000 0.213 71 K C 2.229 178.876 176.600 0.078 0.000 1.051 71 K CA 1.825 58.171 56.287 0.099 0.000 0.929 71 K CB -0.262 32.277 32.500 0.064 0.000 0.715 71 K HN 0.261 nan 8.250 nan 0.000 0.451 72 R N 0.071 120.583 120.500 0.020 0.000 2.122 72 R HA -0.209 4.131 4.340 -0.000 0.000 0.236 72 R C 2.458 178.735 176.300 -0.039 0.000 1.129 72 R CA 1.732 57.799 56.100 -0.055 0.000 0.925 72 R CB -0.616 29.591 30.300 -0.154 0.000 0.850 72 R HN 0.290 nan 8.270 nan 0.000 0.431 73 A N 1.354 124.186 122.820 0.021 0.000 1.948 73 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 73 A C 2.031 179.600 177.584 -0.025 0.000 1.177 73 A CA 1.639 53.700 52.037 0.040 0.000 0.636 73 A CB -0.542 18.511 19.000 0.088 0.000 0.815 73 A HN 0.333 nan 8.150 nan 0.000 0.449 74 R N -0.720 119.768 120.500 -0.020 0.000 2.249 74 R HA -0.007 4.333 4.340 -0.000 0.000 0.230 74 R C 1.646 177.780 176.300 -0.277 0.000 1.121 74 R CA 1.296 57.304 56.100 -0.152 0.000 0.997 74 R CB -0.411 29.950 30.300 0.102 0.000 0.867 74 R HN 0.582 nan 8.270 nan 0.000 0.465 75 I N 0.206 120.742 120.570 -0.057 0.000 2.585 75 I HA -0.128 4.042 4.170 -0.000 0.000 0.254 75 I C 1.291 177.368 176.117 -0.068 0.000 1.129 75 I CA 0.434 61.725 61.300 -0.016 0.000 1.455 75 I CB 0.128 38.148 38.000 0.033 0.000 1.111 75 I HN 0.099 nan 8.210 nan 0.000 0.433 76 L N 1.116 122.300 121.223 -0.065 0.000 2.675 76 L HA 0.087 4.427 4.340 -0.000 0.000 0.239 76 L C 1.680 178.512 176.870 -0.063 0.000 1.151 76 L CA 1.053 55.866 54.840 -0.045 0.000 0.905 76 L CB -1.730 40.326 42.059 -0.005 0.000 1.057 76 L HN 0.494 nan 8.230 nan 0.000 0.435 77 G N -0.259 108.465 108.800 -0.126 0.000 2.205 77 G HA2 -0.366 3.594 3.960 -0.000 0.000 0.269 77 G HA3 -0.366 3.594 3.960 -0.000 0.000 0.269 77 G C 1.213 176.046 174.900 -0.112 0.000 0.977 77 G CA 0.956 45.970 45.100 -0.144 0.000 0.652 77 G HN 0.437 nan 8.290 nan 0.000 0.539 78 L N -0.773 120.403 121.223 -0.079 0.000 1.961 78 L HA 0.234 4.574 4.340 -0.000 0.000 0.209 78 L C 1.980 178.814 176.870 -0.060 0.000 1.075 78 L CA 0.871 55.685 54.840 -0.044 0.000 0.749 78 L CB -0.495 41.562 42.059 -0.003 0.000 0.890 78 L HN 0.200 nan 8.230 nan 0.000 0.433 79 L N 0.520 121.700 121.223 -0.071 0.000 2.399 79 L HA 0.266 4.606 4.340 -0.000 0.000 0.266 79 L C -1.916 174.860 176.870 -0.157 0.000 1.114 79 L CA -1.849 52.951 54.840 -0.067 0.000 0.804 79 L CB 0.874 42.923 42.059 -0.016 0.000 1.146 79 L HN -0.050 nan 8.230 nan 0.000 0.451 80 P HA 0.189 nan 4.420 nan 0.000 0.293 80 P C -0.230 177.037 177.300 -0.054 0.000 1.304 80 P CA -0.132 62.892 63.100 -0.127 0.000 0.767 80 P CB 1.130 32.818 31.700 -0.021 0.000 1.247 81 F N -1.923 118.036 119.950 0.014 0.000 2.577 81 F HA 0.282 4.809 4.527 -0.000 0.000 0.276 81 F C 1.062 176.869 175.800 0.013 0.000 1.032 81 F CA 0.708 58.716 58.000 0.012 0.000 1.297 81 F CB -0.104 38.901 39.000 0.008 0.000 1.061 81 F HN 0.188 nan 8.300 nan 0.000 0.680 82 T N -0.059 114.621 114.554 0.209 0.000 2.749 82 T HA 0.501 4.851 4.350 -0.000 0.000 0.310 82 T C -1.770 172.976 174.700 0.077 0.000 1.496 82 T CA -0.822 61.348 62.100 0.117 0.000 1.006 82 T CB 2.975 71.901 68.868 0.096 0.000 1.457 82 T HN 0.138 nan 8.240 nan 0.000 0.497 83 E N 0.960 121.192 120.200 0.053 0.000 2.883 83 E HA 0.241 4.591 4.350 -0.000 0.000 0.355 83 E C -1.313 175.305 176.600 0.029 0.000 0.939 83 E CA -1.187 55.235 56.400 0.036 0.000 0.783 83 E CB 0.654 30.372 29.700 0.029 0.000 1.361 83 E HN 0.119 nan 8.360 nan 0.000 0.413 84 K N 1.777 122.191 120.400 0.024 0.000 2.518 84 K HA 0.151 4.471 4.320 -0.000 0.000 0.276 84 K C 0.144 176.753 176.600 0.015 0.000 0.974 84 K CA -0.412 55.887 56.287 0.019 0.000 0.986 84 K CB 0.492 33.001 32.500 0.016 0.000 0.901 84 K HN 0.500 nan 8.250 nan 0.000 0.497 85 L N 1.358 122.589 121.223 0.013 0.000 2.448 85 L HA 0.322 4.662 4.340 -0.000 0.000 0.258 85 L C -0.711 176.164 176.870 0.008 0.000 1.104 85 L CA -0.573 54.273 54.840 0.010 0.000 0.800 85 L CB 1.571 43.635 42.059 0.010 0.000 1.241 85 L HN 0.321 nan 8.230 nan 0.000 0.472 86 V N 3.993 123.911 119.914 0.006 0.000 2.495 86 V HA 0.595 4.715 4.120 -0.000 0.000 0.298 86 V C -0.496 175.600 176.094 0.003 0.000 1.031 86 V CA -0.972 61.331 62.300 0.004 0.000 0.871 86 V CB 1.302 33.127 31.823 0.003 0.000 0.988 86 V HN 0.910 nan 8.190 nan 0.000 0.432 87 R N 3.356 123.858 120.500 0.003 0.000 3.274 87 R HA -0.213 4.127 4.340 -0.000 0.000 0.410 87 R C -1.151 175.150 176.300 0.002 0.000 0.938 87 R CA 1.181 57.282 56.100 0.002 0.000 1.286 87 R CB -0.508 29.792 30.300 0.001 0.000 1.347 87 R HN 0.968 nan 8.270 nan 0.000 0.406 88 K N 0.000 120.401 120.400 0.002 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.001 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543