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 3mgs_1_B DATA FIRST_RESID 24 DATA SEQUENCE DNIQGITKPA IRRLARRGGV KRISGLIYEE TRGVLKVFLE NVIRDAVTYT DATA SEQUENCE EHAKRKTVTA MDVVYALKRQ GRTLYGFGG 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 24 D HA 0.000 nan 4.640 nan 0.000 0.175 24 D C 0.000 176.305 176.300 0.008 0.000 2.045 24 D CA 0.000 54.003 54.000 0.005 0.000 0.868 24 D CB 0.000 40.802 40.800 0.003 0.000 0.688 25 N N -0.688 118.017 118.700 0.009 0.000 3.988 25 N HA -0.236 4.504 4.740 0.000 0.000 0.234 25 N C 0.939 176.458 175.510 0.015 0.000 0.264 25 N CA 1.653 54.709 53.050 0.011 0.000 2.979 25 N CB -1.353 37.140 38.487 0.011 0.000 1.416 25 N HN 0.381 nan 8.380 nan 0.000 0.300 26 I N 2.934 123.515 120.570 0.018 0.000 2.286 26 I HA -0.133 4.037 4.170 0.000 0.000 0.248 26 I C 2.052 178.183 176.117 0.022 0.000 1.115 26 I CA 1.854 63.167 61.300 0.023 0.000 1.392 26 I CB -0.337 37.678 38.000 0.025 0.000 1.065 26 I HN 0.297 nan 8.210 nan 0.000 0.418 27 Q N 0.339 120.149 119.800 0.018 0.000 2.437 27 Q HA -0.022 4.318 4.340 0.000 0.000 0.210 27 Q C 2.140 178.146 176.000 0.009 0.000 0.972 27 Q CA 1.103 56.914 55.803 0.014 0.000 0.903 27 Q CB -0.648 28.095 28.738 0.010 0.000 0.967 27 Q HN 0.675 nan 8.270 nan 0.000 0.486 28 G N 0.693 109.499 108.800 0.010 0.000 2.448 28 G HA2 -0.101 3.859 3.960 0.000 0.000 0.218 28 G HA3 -0.101 3.859 3.960 0.000 0.000 0.218 28 G C 0.871 175.777 174.900 0.009 0.000 1.135 28 G CA -0.164 44.941 45.100 0.007 0.000 0.784 28 G HN 0.214 nan 8.290 nan 0.000 0.543 29 I N 3.637 124.217 120.570 0.016 0.000 2.573 29 I HA 0.067 4.237 4.170 0.000 0.000 0.295 29 I C 1.017 177.148 176.117 0.024 0.000 1.141 29 I CA 0.018 61.331 61.300 0.021 0.000 1.364 29 I CB -1.262 36.755 38.000 0.028 0.000 1.447 29 I HN 0.028 nan 8.210 nan 0.000 0.571 30 T N 2.102 116.663 114.554 0.013 0.000 2.904 30 T HA 0.185 4.535 4.350 0.000 0.000 0.290 30 T C 1.254 175.953 174.700 -0.003 0.000 1.018 30 T CA -0.764 61.332 62.100 -0.006 0.000 1.075 30 T CB 1.948 70.804 68.868 -0.020 0.000 0.986 30 T HN 0.646 nan 8.240 nan 0.000 0.523 31 K N 1.712 122.066 120.400 -0.078 0.000 2.052 31 K HA -0.144 4.176 4.320 0.000 0.000 0.215 31 K C -0.655 175.903 176.600 -0.070 0.000 1.053 31 K CA 1.881 58.045 56.287 -0.204 0.000 0.934 31 K CB -1.272 30.894 32.500 -0.556 0.000 0.717 31 K HN 0.525 nan 8.250 nan 0.000 0.450 32 P HA -0.131 nan 4.420 nan 0.000 0.218 32 P C 0.998 178.315 177.300 0.028 0.000 1.149 32 P CA 1.905 65.000 63.100 -0.010 0.000 0.817 32 P CB -0.047 31.639 31.700 -0.023 0.000 0.785 33 A N 0.058 122.894 122.820 0.026 0.000 1.897 33 A HA -0.100 4.221 4.320 0.000 0.000 0.215 33 A C 2.343 179.957 177.584 0.051 0.000 1.181 33 A CA 1.113 53.169 52.037 0.031 0.000 0.620 33 A CB -1.504 17.509 19.000 0.022 0.000 0.821 33 A HN 0.097 nan 8.150 nan 0.000 0.443 34 I N -0.620 120.003 120.570 0.090 0.000 2.286 34 I HA -0.269 3.901 4.170 0.000 0.000 0.248 34 I C 2.679 178.867 176.117 0.119 0.000 1.115 34 I CA 1.702 63.072 61.300 0.118 0.000 1.392 34 I CB -0.262 37.873 38.000 0.225 0.000 1.065 34 I HN 0.424 nan 8.210 nan 0.000 0.418 35 R N 1.267 121.866 120.500 0.166 0.000 2.073 35 R HA -0.157 4.183 4.340 0.000 0.000 0.234 35 R C 2.455 178.792 176.300 0.063 0.000 1.134 35 R CA 1.380 57.563 56.100 0.138 0.000 0.952 35 R CB -0.182 30.207 30.300 0.150 0.000 0.850 35 R HN 0.224 nan 8.270 nan 0.000 0.433 36 R N 0.389 120.917 120.500 0.046 0.000 2.083 36 R HA -0.150 4.190 4.340 0.000 0.000 0.237 36 R C 2.464 178.772 176.300 0.013 0.000 1.137 36 R CA 1.934 58.048 56.100 0.024 0.000 0.951 36 R CB -0.551 29.760 30.300 0.018 0.000 0.851 36 R HN 0.277 nan 8.270 nan 0.000 0.434 37 L N 0.165 121.395 121.223 0.010 0.000 1.989 37 L HA -0.232 4.108 4.340 0.000 0.000 0.211 37 L C 2.760 179.623 176.870 -0.012 0.000 1.071 37 L CA 1.514 56.350 54.840 -0.007 0.000 0.749 37 L CB -0.729 41.321 42.059 -0.015 0.000 0.890 37 L HN 0.256 nan 8.230 nan 0.000 0.431 38 A N -0.149 122.665 122.820 -0.009 0.000 1.915 38 A HA -0.268 4.052 4.320 0.000 0.000 0.220 38 A C 2.403 179.979 177.584 -0.012 0.000 1.198 38 A CA 1.916 53.941 52.037 -0.019 0.000 0.647 38 A CB -0.559 18.428 19.000 -0.021 0.000 0.825 38 A HN 0.314 nan 8.150 nan 0.000 0.456 39 R N -1.011 119.488 120.500 -0.001 0.000 2.070 39 R HA -0.126 4.214 4.340 0.000 0.000 0.233 39 R C 2.380 178.677 176.300 -0.004 0.000 1.137 39 R CA 1.614 57.714 56.100 0.000 0.000 0.945 39 R CB -0.740 29.565 30.300 0.007 0.000 0.845 39 R HN 0.667 nan 8.270 nan 0.000 0.430 40 R N 0.286 120.783 120.500 -0.005 0.000 2.170 40 R HA -0.116 4.224 4.340 0.000 0.000 0.242 40 R C 1.867 178.159 176.300 -0.013 0.000 1.145 40 R CA 1.667 57.762 56.100 -0.008 0.000 0.984 40 R CB -0.430 29.864 30.300 -0.009 0.000 0.869 40 R HN 0.330 nan 8.270 nan 0.000 0.455 41 G N -1.754 107.036 108.800 -0.017 0.000 3.088 41 G HA2 0.184 4.144 3.960 0.000 0.000 0.212 41 G HA3 0.184 4.144 3.960 0.000 0.000 0.212 41 G C 0.777 175.666 174.900 -0.019 0.000 1.173 41 G CA 0.332 45.419 45.100 -0.022 0.000 0.779 41 G HN 0.532 nan 8.290 nan 0.000 0.540 42 G N -1.196 107.595 108.800 -0.014 0.000 2.175 42 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 42 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 42 G C 0.288 175.181 174.900 -0.012 0.000 0.982 42 G CA 0.074 45.167 45.100 -0.012 0.000 0.641 42 G HN 0.647 nan 8.290 nan 0.000 0.527 43 V N 1.232 121.137 119.914 -0.015 0.000 2.555 43 V HA 0.363 4.483 4.120 0.000 0.000 0.286 43 V C 1.545 177.633 176.094 -0.009 0.000 1.044 43 V CA 1.162 63.452 62.300 -0.017 0.000 1.026 43 V CB 1.568 33.374 31.823 -0.027 0.000 0.981 43 V HN 0.435 nan 8.190 nan 0.000 0.480 44 K N 4.268 124.664 120.400 -0.008 0.000 2.214 44 K HA 0.219 4.539 4.320 0.000 0.000 0.201 44 K C 0.957 177.559 176.600 0.002 0.000 1.049 44 K CA 0.222 56.508 56.287 -0.001 0.000 0.978 44 K CB 0.415 32.913 32.500 -0.002 0.000 0.842 44 K HN 0.565 nan 8.250 nan 0.000 0.474 45 R N 0.969 121.467 120.500 -0.004 0.000 2.532 45 R HA 0.428 4.768 4.340 0.000 0.000 0.297 45 R C -1.494 174.797 176.300 -0.014 0.000 0.984 45 R CA -0.450 55.650 56.100 -0.000 0.000 0.884 45 R CB 1.359 31.659 30.300 -0.000 0.000 1.182 45 R HN 0.074 nan 8.270 nan 0.000 0.442 46 I N 2.398 122.963 120.570 -0.007 0.000 2.418 46 I HA 0.191 4.361 4.170 0.000 0.000 0.287 46 I C 0.182 176.273 176.117 -0.042 0.000 1.008 46 I CA -0.644 60.623 61.300 -0.055 0.000 1.104 46 I CB 2.060 40.020 38.000 -0.068 0.000 1.264 46 I HN 0.534 nan 8.210 nan 0.000 0.438 47 S N 3.908 119.560 115.700 -0.080 0.000 2.572 47 S HA 0.179 4.649 4.470 0.000 0.000 0.279 47 S C 1.473 176.054 174.600 -0.033 0.000 1.341 47 S CA 0.185 58.359 58.200 -0.042 0.000 1.043 47 S CB 1.344 64.515 63.200 -0.049 0.000 0.887 47 S HN 0.847 nan 8.310 nan 0.000 0.516 48 G N 3.351 112.193 108.800 0.071 0.000 2.475 48 G HA2 -0.132 3.828 3.960 0.000 0.000 0.220 48 G HA3 -0.132 3.828 3.960 0.000 0.000 0.220 48 G C 1.135 176.134 174.900 0.165 0.000 1.125 48 G CA 0.828 46.040 45.100 0.187 0.000 0.755 48 G HN 0.736 nan 8.290 nan 0.000 0.565 49 L N 0.548 121.796 121.223 0.041 0.000 2.552 49 L HA 0.112 4.452 4.340 0.000 0.000 0.227 49 L C 2.396 179.242 176.870 -0.041 0.000 1.146 49 L CA -0.346 54.508 54.840 0.024 0.000 0.858 49 L CB -0.159 41.903 42.059 0.005 0.000 0.969 49 L HN 0.087 nan 8.230 nan 0.000 0.451 50 I N -0.403 120.051 120.570 -0.193 0.000 2.286 50 I HA -0.281 3.889 4.170 0.000 0.000 0.248 50 I C 2.421 178.369 176.117 -0.282 0.000 1.115 50 I CA 1.841 62.953 61.300 -0.313 0.000 1.392 50 I CB -0.881 36.828 38.000 -0.486 0.000 1.065 50 I HN 0.245 nan 8.210 nan 0.000 0.418 51 Y N 0.876 121.174 120.300 -0.003 0.000 2.200 51 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 51 Y C 2.624 178.523 175.900 -0.001 0.000 1.137 51 Y CA 0.839 58.937 58.100 -0.003 0.000 1.163 51 Y CB -0.650 37.809 38.460 -0.003 0.000 0.988 51 Y HN 0.096 nan 8.280 nan 0.000 0.518 52 E N 0.567 120.850 120.200 0.139 0.000 2.031 52 E HA -0.215 4.135 4.350 0.000 0.000 0.193 52 E C 2.153 178.775 176.600 0.037 0.000 0.994 52 E CA 1.314 57.759 56.400 0.076 0.000 0.800 52 E CB -0.344 29.394 29.700 0.062 0.000 0.752 52 E HN 0.464 nan 8.360 nan 0.000 0.447 53 E N 0.141 120.346 120.200 0.009 0.000 2.070 53 E HA -0.161 4.189 4.350 0.000 0.000 0.197 53 E C 1.976 178.572 176.600 -0.007 0.000 1.004 53 E CA 2.144 58.540 56.400 -0.007 0.000 0.805 53 E CB -0.282 29.401 29.700 -0.029 0.000 0.744 53 E HN 0.151 nan 8.360 nan 0.000 0.451 54 T N 0.178 114.721 114.554 -0.018 0.000 2.708 54 T HA -0.137 4.213 4.350 0.000 0.000 0.266 54 T C 1.850 176.557 174.700 0.011 0.000 1.037 54 T CA 1.518 63.609 62.100 -0.015 0.000 1.146 54 T CB -0.255 68.598 68.868 -0.025 0.000 0.865 54 T HN 0.187 nan 8.240 nan 0.000 0.435 55 R N 0.470 120.989 120.500 0.032 0.000 2.091 55 R HA -0.063 4.277 4.340 0.000 0.000 0.238 55 R C 2.905 179.226 176.300 0.034 0.000 1.136 55 R CA 1.375 57.498 56.100 0.038 0.000 0.959 55 R CB -0.855 29.473 30.300 0.046 0.000 0.856 55 R HN 0.464 nan 8.270 nan 0.000 0.437 56 G N 0.435 109.253 108.800 0.030 0.000 2.469 56 G HA2 -0.256 3.704 3.960 0.000 0.000 0.219 56 G HA3 -0.256 3.704 3.960 0.000 0.000 0.219 56 G C 1.456 176.377 174.900 0.036 0.000 1.150 56 G CA 0.934 46.051 45.100 0.029 0.000 0.763 56 G HN 0.166 nan 8.290 nan 0.000 0.561 57 V N 0.541 120.474 119.914 0.031 0.000 2.358 57 V HA -0.104 4.016 4.120 0.000 0.000 0.246 57 V C 2.656 178.794 176.094 0.073 0.000 1.047 57 V CA 1.645 63.971 62.300 0.042 0.000 1.035 57 V CB -0.267 31.567 31.823 0.017 0.000 0.658 57 V HN 0.379 nan 8.190 nan 0.000 0.452 58 L N 0.420 121.676 121.223 0.054 0.000 2.093 58 L HA -0.106 4.234 4.340 0.000 0.000 0.208 58 L C 2.331 179.273 176.870 0.121 0.000 1.085 58 L CA 2.130 57.014 54.840 0.074 0.000 0.755 58 L CB -0.825 41.252 42.059 0.031 0.000 0.904 58 L HN 0.265 nan 8.230 nan 0.000 0.435 59 K N -0.924 119.525 120.400 0.081 0.000 2.026 59 K HA -0.139 4.181 4.320 0.000 0.000 0.208 59 K C 1.853 178.501 176.600 0.079 0.000 1.048 59 K CA 1.989 58.318 56.287 0.071 0.000 0.929 59 K CB -0.182 32.346 32.500 0.046 0.000 0.713 59 K HN 0.275 nan 8.250 nan 0.000 0.439 60 V N 1.089 121.051 119.914 0.081 0.000 2.407 60 V HA -0.218 3.902 4.120 0.000 0.000 0.248 60 V C 2.021 178.167 176.094 0.087 0.000 1.055 60 V CA 1.827 64.168 62.300 0.068 0.000 1.049 60 V CB -0.644 31.215 31.823 0.060 0.000 0.662 60 V HN 0.334 nan 8.190 nan 0.000 0.455 61 F N 0.441 120.391 119.950 0.000 0.000 2.051 61 F HA -0.192 4.336 4.527 0.000 0.000 0.296 61 F C 2.105 177.905 175.800 0.000 0.000 1.122 61 F CA 1.841 59.841 58.000 -0.000 0.000 1.201 61 F CB -0.253 38.747 39.000 -0.001 0.000 0.978 61 F HN 0.001 nan 8.300 nan 0.000 0.472 62 L N -0.025 121.295 121.223 0.161 0.000 2.046 62 L HA -0.210 4.131 4.340 0.000 0.000 0.208 62 L C 2.399 179.247 176.870 -0.036 0.000 1.077 62 L CA 1.652 56.528 54.840 0.060 0.000 0.747 62 L CB -0.814 41.315 42.059 0.116 0.000 0.896 62 L HN 0.219 nan 8.230 nan 0.000 0.432 63 E N 0.060 120.251 120.200 -0.016 0.000 2.049 63 E HA -0.245 4.105 4.350 0.000 0.000 0.198 63 E C 1.975 178.532 176.600 -0.072 0.000 1.007 63 E CA 1.463 57.844 56.400 -0.032 0.000 0.809 63 E CB -0.130 29.562 29.700 -0.014 0.000 0.749 63 E HN 0.442 nan 8.360 nan 0.000 0.450 64 N N 0.212 118.845 118.700 -0.112 0.000 2.120 64 N HA -0.131 4.609 4.740 0.000 0.000 0.188 64 N C 1.952 177.357 175.510 -0.175 0.000 1.024 64 N CA 1.105 54.071 53.050 -0.141 0.000 0.852 64 N CB -0.266 38.120 38.487 -0.167 0.000 1.003 64 N HN 0.025 nan 8.380 nan 0.000 0.424 65 V N 1.321 121.074 119.914 -0.269 0.000 2.323 65 V HA -0.107 4.013 4.120 0.000 0.000 0.244 65 V C 2.322 178.351 176.094 -0.108 0.000 1.041 65 V CA 1.052 63.207 62.300 -0.240 0.000 1.025 65 V CB -0.401 31.200 31.823 -0.370 0.000 0.656 65 V HN 0.163 nan 8.190 nan 0.000 0.451 66 I N -0.005 120.514 120.570 -0.085 0.000 2.179 66 I HA -0.259 3.911 4.170 0.000 0.000 0.242 66 I C 2.789 178.890 176.117 -0.026 0.000 1.088 66 I CA 1.855 63.133 61.300 -0.036 0.000 1.357 66 I CB -0.433 37.554 38.000 -0.022 0.000 1.051 66 I HN 0.241 nan 8.210 nan 0.000 0.409 67 R N 1.043 121.517 120.500 -0.042 0.000 2.112 67 R HA -0.278 4.062 4.340 0.000 0.000 0.242 67 R C 1.869 178.136 176.300 -0.055 0.000 1.137 67 R CA 2.649 58.722 56.100 -0.045 0.000 0.944 67 R CB -0.398 29.870 30.300 -0.053 0.000 0.857 67 R HN 0.270 nan 8.270 nan 0.000 0.435 68 D N -0.213 120.150 120.400 -0.062 0.000 2.117 68 D HA -0.093 4.547 4.640 0.000 0.000 0.197 68 D C 1.761 178.051 176.300 -0.017 0.000 0.987 68 D CA 1.632 55.579 54.000 -0.088 0.000 0.829 68 D CB -0.236 40.538 40.800 -0.042 0.000 0.961 68 D HN 0.460 nan 8.370 nan 0.000 0.460 69 A N 0.137 123.007 122.820 0.083 0.000 1.902 69 A HA -0.129 4.191 4.320 0.000 0.000 0.217 69 A C 2.429 180.101 177.584 0.147 0.000 1.181 69 A CA 1.206 53.354 52.037 0.185 0.000 0.623 69 A CB -0.724 18.329 19.000 0.090 0.000 0.818 69 A HN 0.155 nan 8.150 nan 0.000 0.443 70 V N -0.226 119.723 119.914 0.058 0.000 2.515 70 V HA -0.188 3.932 4.120 0.000 0.000 0.250 70 V C 2.631 178.747 176.094 0.036 0.000 1.058 70 V CA 2.318 64.645 62.300 0.045 0.000 1.064 70 V CB -1.100 30.732 31.823 0.015 0.000 0.675 70 V HN 0.597 nan 8.190 nan 0.000 0.461 71 T N -1.137 113.400 114.554 -0.028 0.000 2.915 71 T HA -0.147 4.203 4.350 0.000 0.000 0.269 71 T C 1.661 176.317 174.700 -0.073 0.000 1.071 71 T CA 1.362 63.409 62.100 -0.089 0.000 1.132 71 T CB -0.305 68.444 68.868 -0.199 0.000 0.878 71 T HN 0.533 nan 8.240 nan 0.000 0.479 72 Y N 1.382 121.713 120.300 0.052 0.000 2.263 72 Y HA -0.120 4.430 4.550 -0.000 0.000 0.292 72 Y C 3.002 178.966 175.900 0.106 0.000 1.130 72 Y CA 0.814 58.961 58.100 0.079 0.000 1.179 72 Y CB -0.459 38.061 38.460 0.099 0.000 0.998 72 Y HN 0.151 nan 8.280 nan 0.000 0.532 73 T N -0.087 114.606 114.554 0.232 0.000 2.652 73 T HA -0.214 4.136 4.350 0.000 0.000 0.267 73 T C 1.546 176.318 174.700 0.120 0.000 1.039 73 T CA 1.792 63.982 62.100 0.149 0.000 1.153 73 T CB -0.318 68.608 68.868 0.096 0.000 0.863 73 T HN 0.408 nan 8.240 nan 0.000 0.428 74 E N -0.048 120.210 120.200 0.097 0.000 2.085 74 E HA -0.202 4.148 4.350 0.000 0.000 0.194 74 E C 2.128 178.776 176.600 0.080 0.000 0.994 74 E CA 1.246 57.685 56.400 0.065 0.000 0.801 74 E CB -0.225 29.498 29.700 0.039 0.000 0.743 74 E HN 0.605 nan 8.360 nan 0.000 0.453 75 H N 0.300 119.394 119.070 0.040 0.000 2.352 75 H HA -0.044 4.512 4.556 -0.000 0.000 0.299 75 H C 1.612 176.972 175.328 0.054 0.000 1.097 75 H CA 1.713 57.787 56.048 0.044 0.000 1.311 75 H CB 0.028 29.828 29.762 0.063 0.000 1.377 75 H HN 0.137 nan 8.280 nan 0.000 0.504 76 A N 0.079 122.999 122.820 0.166 0.000 2.259 76 A HA 0.096 4.416 4.320 0.000 0.000 0.208 76 A C 0.477 178.082 177.584 0.035 0.000 1.201 76 A CA 0.423 52.523 52.037 0.104 0.000 0.824 76 A CB -0.355 18.734 19.000 0.148 0.000 0.838 76 A HN 0.566 nan 8.150 nan 0.000 0.485 77 K N -0.623 119.783 120.400 0.010 0.000 3.150 77 K HA -0.189 4.131 4.320 0.000 0.000 0.267 77 K C -0.175 176.435 176.600 0.016 0.000 1.028 77 K CA 1.018 57.304 56.287 -0.002 0.000 0.753 77 K CB -1.383 31.103 32.500 -0.024 0.000 1.288 77 K HN 0.700 nan 8.250 nan 0.000 0.473 78 R N -0.113 120.406 120.500 0.032 0.000 2.919 78 R HA 0.403 4.743 4.340 0.000 0.000 0.260 78 R C 0.441 176.758 176.300 0.028 0.000 1.067 78 R CA -1.027 55.092 56.100 0.032 0.000 1.003 78 R CB 0.975 31.301 30.300 0.043 0.000 1.192 78 R HN 0.011 nan 8.270 nan 0.000 0.488 79 K N -0.095 120.319 120.400 0.023 0.000 2.402 79 K HA 0.169 4.489 4.320 0.000 0.000 0.204 79 K C -0.565 176.047 176.600 0.021 0.000 1.056 79 K CA 0.284 56.583 56.287 0.020 0.000 1.069 79 K CB 1.357 33.866 32.500 0.014 0.000 0.888 79 K HN 0.440 nan 8.250 nan 0.000 0.546 80 T N 1.240 115.809 114.554 0.024 0.000 2.786 80 T HA 0.255 4.605 4.350 0.000 0.000 0.283 80 T C -0.147 174.571 174.700 0.030 0.000 0.992 80 T CA -0.645 61.468 62.100 0.023 0.000 0.954 80 T CB 2.127 71.007 68.868 0.020 0.000 0.934 80 T HN -0.254 nan 8.240 nan 0.000 0.440 81 V N 4.954 124.884 119.914 0.026 0.000 2.446 81 V HA 0.247 4.368 4.120 0.000 0.000 0.276 81 V C 1.254 177.357 176.094 0.014 0.000 1.030 81 V CA -0.349 61.968 62.300 0.029 0.000 1.033 81 V CB -0.082 31.753 31.823 0.021 0.000 0.993 81 V HN 1.092 nan 8.190 nan 0.000 0.477 82 T N 2.408 116.971 114.554 0.014 0.000 2.934 82 T HA 0.601 4.951 4.350 0.000 0.000 0.283 82 T C 1.299 175.975 174.700 -0.041 0.000 1.005 82 T CA -0.112 61.984 62.100 -0.006 0.000 1.041 82 T CB 1.834 70.703 68.868 0.000 0.000 1.042 82 T HN 0.670 nan 8.240 nan 0.000 0.505 83 A N 1.874 124.664 122.820 -0.050 0.000 1.940 83 A HA -0.060 4.260 4.320 0.000 0.000 0.219 83 A C 2.355 179.851 177.584 -0.148 0.000 1.176 83 A CA 1.462 53.447 52.037 -0.086 0.000 0.631 83 A CB -0.910 18.079 19.000 -0.020 0.000 0.814 83 A HN 0.794 nan 8.150 nan 0.000 0.446 84 M N 0.038 119.522 119.600 -0.195 0.000 2.149 84 M HA -0.141 4.339 4.480 0.000 0.000 0.261 84 M C 1.433 177.449 176.300 -0.473 0.000 1.064 84 M CA 1.358 56.381 55.300 -0.461 0.000 1.102 84 M CB -1.604 30.725 32.600 -0.451 0.000 1.369 84 M HN 0.353 nan 8.290 nan 0.000 0.408 85 D N 0.156 120.460 120.400 -0.160 0.000 2.123 85 D HA -0.117 4.523 4.640 0.000 0.000 0.196 85 D C 2.267 178.573 176.300 0.010 0.000 0.992 85 D CA 1.156 55.156 54.000 -0.001 0.000 0.833 85 D CB -0.185 40.667 40.800 0.087 0.000 0.954 85 D HN 0.180 nan 8.370 nan 0.000 0.455 86 V N 0.449 120.330 119.914 -0.055 0.000 2.283 86 V HA -0.182 3.938 4.120 0.000 0.000 0.243 86 V C 2.694 178.753 176.094 -0.059 0.000 1.039 86 V CA 0.892 63.165 62.300 -0.046 0.000 1.016 86 V CB -0.495 31.268 31.823 -0.100 0.000 0.650 86 V HN 0.034 nan 8.190 nan 0.000 0.449 87 V N -0.673 119.155 119.914 -0.142 0.000 2.252 87 V HA -0.363 3.757 4.120 0.000 0.000 0.249 87 V C 2.189 178.252 176.094 -0.053 0.000 1.056 87 V CA 2.501 64.727 62.300 -0.124 0.000 1.022 87 V CB -0.869 30.827 31.823 -0.211 0.000 0.641 87 V HN 0.567 nan 8.190 nan 0.000 0.445 88 Y N -0.026 120.209 120.300 -0.109 0.000 2.207 88 Y HA -0.243 4.308 4.550 0.001 0.000 0.287 88 Y C 2.512 178.405 175.900 -0.012 0.000 1.156 88 Y CA 0.834 58.824 58.100 -0.183 0.000 1.182 88 Y CB -0.350 37.747 38.460 -0.605 0.000 0.979 88 Y HN 0.281 nan 8.280 nan 0.000 0.521 89 A N 0.078 123.040 122.820 0.236 0.000 1.897 89 A HA -0.099 4.221 4.320 0.000 0.000 0.215 89 A C 2.143 179.793 177.584 0.110 0.000 1.181 89 A CA 1.010 53.203 52.037 0.260 0.000 0.620 89 A CB -0.924 18.209 19.000 0.221 0.000 0.821 89 A HN 0.425 nan 8.150 nan 0.000 0.443 90 L N -0.348 120.914 121.223 0.065 0.000 2.012 90 L HA -0.238 4.102 4.340 0.000 0.000 0.210 90 L C 2.641 179.553 176.870 0.070 0.000 1.073 90 L CA 2.055 56.922 54.840 0.044 0.000 0.748 90 L CB -0.435 41.656 42.059 0.053 0.000 0.891 90 L HN 0.438 nan 8.230 nan 0.000 0.431 91 K N 0.792 121.251 120.400 0.098 0.000 2.074 91 K HA -0.247 4.073 4.320 0.000 0.000 0.209 91 K C 2.229 178.882 176.600 0.088 0.000 1.048 91 K CA 2.067 58.417 56.287 0.104 0.000 0.926 91 K CB -0.060 32.523 32.500 0.138 0.000 0.713 91 K HN 0.358 nan 8.250 nan 0.000 0.444 92 R N -0.468 120.093 120.500 0.102 0.000 2.275 92 R HA 0.015 4.355 4.340 0.000 0.000 0.199 92 R C 1.262 177.589 176.300 0.044 0.000 0.989 92 R CA 0.494 56.641 56.100 0.078 0.000 1.016 92 R CB 0.089 30.452 30.300 0.105 0.000 0.918 92 R HN 0.101 nan 8.270 nan 0.000 0.473 93 Q N 0.884 120.703 119.800 0.031 0.000 2.482 93 Q HA 0.088 4.428 4.340 0.000 0.000 0.209 93 Q C 0.758 176.771 176.000 0.021 0.000 0.961 93 Q CA 0.918 56.720 55.803 -0.001 0.000 0.945 93 Q CB 0.496 29.201 28.738 -0.056 0.000 1.012 93 Q HN 0.698 nan 8.270 nan 0.000 0.515 94 G N 1.826 110.647 108.800 0.035 0.000 2.198 94 G HA2 -0.312 3.648 3.960 0.000 0.000 0.260 94 G HA3 -0.312 3.648 3.960 0.000 0.000 0.260 94 G C 0.253 175.181 174.900 0.047 0.000 1.025 94 G CA 0.188 45.312 45.100 0.039 0.000 0.769 94 G HN 0.327 nan 8.290 nan 0.000 0.507 95 R N 0.361 120.896 120.500 0.059 0.000 2.834 95 R HA 0.198 4.538 4.340 0.000 0.000 0.362 95 R C 0.330 176.671 176.300 0.068 0.000 1.147 95 R CA -0.254 55.893 56.100 0.079 0.000 1.125 95 R CB 0.325 30.712 30.300 0.144 0.000 1.361 95 R HN 0.266 nan 8.270 nan 0.000 0.598 96 T N 1.939 116.521 114.554 0.047 0.000 2.903 96 T HA -0.065 4.286 4.350 0.000 0.000 0.299 96 T C -0.101 174.622 174.700 0.037 0.000 1.041 96 T CA 0.715 62.849 62.100 0.057 0.000 1.138 96 T CB 0.325 69.217 68.868 0.040 0.000 1.040 96 T HN 0.113 nan 8.240 nan 0.000 0.524 97 L N 4.706 126.002 121.223 0.122 0.000 2.362 97 L HA 0.518 4.859 4.340 0.000 0.000 0.275 97 L C -1.479 175.606 176.870 0.357 0.000 0.998 97 L CA -0.778 54.164 54.840 0.170 0.000 0.820 97 L CB 1.181 43.350 42.059 0.185 0.000 1.270 97 L HN 0.469 nan 8.230 nan 0.000 0.415 98 Y N 3.786 124.147 120.300 0.102 0.000 2.320 98 Y HA 0.621 5.171 4.550 -0.000 0.000 0.334 98 Y C 1.189 177.102 175.900 0.021 0.000 1.055 98 Y CA -0.891 57.242 58.100 0.055 0.000 1.143 98 Y CB 1.760 40.232 38.460 0.020 0.000 1.193 98 Y HN 0.744 nan 8.280 nan 0.000 0.477 99 G N 1.842 110.684 108.800 0.069 0.000 2.183 99 G HA2 -0.217 3.743 3.960 0.000 0.000 0.168 99 G HA3 -0.217 3.743 3.960 0.000 0.000 0.168 99 G C -0.101 174.509 174.900 -0.483 0.000 1.008 99 G CA -0.380 44.583 45.100 -0.229 0.000 0.677 99 G HN 0.504 nan 8.290 nan 0.000 0.498 100 F N 0.785 120.734 119.950 -0.002 0.000 2.817 100 F HA 0.426 4.953 4.527 -0.000 0.000 0.319 100 F C 1.858 177.619 175.800 -0.065 0.000 1.136 100 F CA 0.230 58.213 58.000 -0.029 0.000 1.177 100 F CB 1.180 40.165 39.000 -0.025 0.000 1.088 100 F HN 0.170 nan 8.300 nan 0.000 0.520 101 G N 0.432 109.257 108.800 0.042 0.000 3.210 101 G HA2 0.290 4.250 3.960 0.000 0.000 0.220 101 G HA3 0.290 4.250 3.960 0.000 0.000 0.220 101 G C 0.927 175.807 174.900 -0.033 0.000 1.200 101 G CA 0.240 45.327 45.100 -0.022 0.000 0.834 101 G HN 0.391 nan 8.290 nan 0.000 0.524 102 G N 0.000 108.790 108.800 -0.017 0.000 5.446 102 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 102 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925