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 2e2h_1_F DATA FIRST_RESID 72 DATA SEQUENCE KAIPKDQRAT TPYMTKYERA RILGTRALQI SMNAPVFVDL EGETDPLRIA DATA SEQUENCE MKELAEKKIP LVIRRYLPDG SFEDWSVEEL IVD 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 72 K HA 0.000 nan 4.320 nan 0.000 0.191 72 K C 0.000 176.420 176.600 -0.300 0.000 0.988 72 K CA 0.000 56.213 56.287 -0.124 0.000 0.838 72 K CB 0.000 32.438 32.500 -0.103 0.000 1.064 73 A N 0.876 123.415 122.820 -0.468 0.000 2.624 73 A HA 0.269 4.588 4.320 -0.001 0.000 0.303 73 A C -2.033 175.292 177.584 -0.431 0.000 0.885 73 A CA -0.913 50.638 52.037 -0.811 0.000 0.639 73 A CB 0.101 18.697 19.000 -0.673 0.000 1.263 73 A HN 0.324 nan 8.150 nan 0.000 0.396 74 I N 2.876 123.211 120.570 -0.392 0.000 2.365 74 I HA 0.438 4.608 4.170 -0.001 0.000 0.291 74 I C -1.338 174.710 176.117 -0.114 0.000 1.004 74 I CA -1.442 59.750 61.300 -0.180 0.000 1.311 74 I CB 0.511 38.448 38.000 -0.106 0.000 1.401 74 I HN 0.641 nan 8.210 nan 0.000 0.491 75 P HA 0.200 nan 4.420 nan 0.000 0.275 75 P C 0.627 177.894 177.300 -0.056 0.000 1.266 75 P CA -0.603 62.462 63.100 -0.059 0.000 0.793 75 P CB 1.207 32.876 31.700 -0.052 0.000 1.074 76 K N -0.524 119.840 120.400 -0.061 0.000 2.127 76 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 76 K C 0.486 177.026 176.600 -0.099 0.000 1.047 76 K CA 1.575 57.809 56.287 -0.088 0.000 0.927 76 K CB -0.133 32.318 32.500 -0.082 0.000 0.716 76 K HN 0.461 nan 8.250 nan 0.000 0.450 77 D N 0.081 120.441 120.400 -0.067 0.000 2.277 77 D HA -0.018 4.622 4.640 -0.001 0.000 0.279 77 D C -0.049 176.234 176.300 -0.028 0.000 1.197 77 D CA -0.036 53.933 54.000 -0.052 0.000 1.037 77 D CB -0.090 40.688 40.800 -0.035 0.000 1.128 77 D HN 0.052 nan 8.370 nan 0.000 0.531 78 Q N -1.177 118.620 119.800 -0.005 0.000 2.435 78 Q HA -0.258 4.082 4.340 -0.001 0.000 0.312 78 Q C -0.703 175.332 176.000 0.058 0.000 1.333 78 Q CA 0.600 56.414 55.803 0.019 0.000 0.883 78 Q CB -1.348 27.393 28.738 0.004 0.000 1.170 78 Q HN 0.172 nan 8.270 nan 0.000 0.443 79 R N 0.016 120.572 120.500 0.093 0.000 2.229 79 R HA 0.518 4.858 4.340 -0.001 0.000 0.332 79 R C 0.498 176.940 176.300 0.238 0.000 0.989 79 R CA 0.468 56.700 56.100 0.220 0.000 0.842 79 R CB 0.996 31.460 30.300 0.272 0.000 1.119 79 R HN 0.321 nan 8.270 nan 0.000 0.456 80 A N 2.323 125.259 122.820 0.194 0.000 2.585 80 A HA 0.163 4.483 4.320 -0.001 0.000 0.266 80 A C 0.316 177.949 177.584 0.081 0.000 1.178 80 A CA -0.254 51.858 52.037 0.125 0.000 0.966 80 A CB 0.558 19.605 19.000 0.077 0.000 1.170 80 A HN 0.579 nan 8.150 nan 0.000 0.558 81 T N 1.519 116.116 114.554 0.072 0.000 2.860 81 T HA 0.284 4.633 4.350 -0.001 0.000 0.299 81 T C 0.472 175.075 174.700 -0.161 0.000 1.045 81 T CA 0.230 62.281 62.100 -0.080 0.000 1.071 81 T CB 0.544 69.282 68.868 -0.218 0.000 0.985 81 T HN 0.282 nan 8.240 nan 0.000 0.537 82 T N 4.701 119.153 114.554 -0.170 0.000 2.793 82 T HA 0.131 4.481 4.350 -0.001 0.000 0.289 82 T C -1.486 173.036 174.700 -0.297 0.000 0.956 82 T CA -0.781 61.244 62.100 -0.124 0.000 1.177 82 T CB 0.290 69.120 68.868 -0.064 0.000 0.897 82 T HN 0.404 nan 8.240 nan 0.000 0.533 83 P HA 0.144 nan 4.420 nan 0.000 0.255 83 P C -0.717 176.494 177.300 -0.148 0.000 1.427 83 P CA 0.026 62.949 63.100 -0.294 0.000 0.863 83 P CB -0.060 31.748 31.700 0.181 0.000 1.444 84 Y N -0.623 119.577 120.300 -0.167 0.000 2.549 84 Y HA 0.481 5.030 4.550 -0.001 0.000 0.339 84 Y C 0.946 176.790 175.900 -0.093 0.000 1.053 84 Y CA -1.341 56.712 58.100 -0.078 0.000 1.105 84 Y CB 1.467 39.895 38.460 -0.053 0.000 1.258 84 Y HN -0.258 nan 8.280 nan 0.000 0.478 85 M N 2.622 122.272 119.600 0.083 0.000 2.143 85 M HA 0.188 4.668 4.480 -0.001 0.000 0.348 85 M C -0.181 176.149 176.300 0.049 0.000 1.375 85 M CA -0.362 54.963 55.300 0.041 0.000 1.124 85 M CB 0.249 32.868 32.600 0.033 0.000 1.669 85 M HN 0.805 nan 8.290 nan 0.000 0.469 86 T N 1.781 116.356 114.554 0.035 0.000 2.916 86 T HA 0.160 4.510 4.350 -0.001 0.000 0.303 86 T C 1.100 175.789 174.700 -0.019 0.000 1.025 86 T CA -0.551 61.569 62.100 0.034 0.000 1.142 86 T CB 0.695 69.635 68.868 0.121 0.000 0.947 86 T HN 0.853 nan 8.240 nan 0.000 0.544 87 K N 1.802 122.113 120.400 -0.148 0.000 2.173 87 K HA -0.259 4.061 4.320 -0.001 0.000 0.207 87 K C 1.267 177.732 176.600 -0.225 0.000 1.046 87 K CA 1.806 57.953 56.287 -0.234 0.000 0.929 87 K CB -0.782 31.505 32.500 -0.355 0.000 0.720 87 K HN 0.782 nan 8.250 nan 0.000 0.453 88 Y N 1.819 122.122 120.300 0.005 0.000 2.242 88 Y HA -0.077 4.473 4.550 -0.001 0.000 0.291 88 Y C 2.257 178.161 175.900 0.008 0.000 1.137 88 Y CA 1.202 59.305 58.100 0.005 0.000 1.181 88 Y CB -0.138 38.324 38.460 0.002 0.000 0.989 88 Y HN 0.154 nan 8.280 nan 0.000 0.527 89 E N -0.014 120.274 120.200 0.147 0.000 2.106 89 E HA -0.182 4.167 4.350 -0.001 0.000 0.192 89 E C 2.209 178.844 176.600 0.057 0.000 0.984 89 E CA 0.473 56.926 56.400 0.089 0.000 0.806 89 E CB -0.075 29.666 29.700 0.067 0.000 0.750 89 E HN 0.328 nan 8.360 nan 0.000 0.458 90 R N 0.602 121.121 120.500 0.032 0.000 2.109 90 R HA -0.179 4.161 4.340 -0.001 0.000 0.227 90 R C 2.389 178.701 176.300 0.020 0.000 1.132 90 R CA 1.497 57.607 56.100 0.016 0.000 0.907 90 R CB -0.501 29.792 30.300 -0.011 0.000 0.825 90 R HN 0.157 nan 8.270 nan 0.000 0.432 91 A N 1.202 124.029 122.820 0.011 0.000 1.927 91 A HA -0.283 4.037 4.320 -0.001 0.000 0.220 91 A C 2.186 179.792 177.584 0.036 0.000 1.185 91 A CA 2.179 54.228 52.037 0.020 0.000 0.639 91 A CB -0.664 18.347 19.000 0.018 0.000 0.820 91 A HN 0.499 nan 8.150 nan 0.000 0.451 92 R N -1.179 119.354 120.500 0.054 0.000 2.115 92 R HA -0.015 4.325 4.340 -0.001 0.000 0.226 92 R C 1.803 178.128 176.300 0.041 0.000 1.100 92 R CA 1.491 57.622 56.100 0.051 0.000 0.980 92 R CB -0.348 29.989 30.300 0.062 0.000 0.875 92 R HN 0.420 nan 8.270 nan 0.000 0.445 93 I N 0.370 120.965 120.570 0.042 0.000 2.333 93 I HA -0.094 4.075 4.170 -0.001 0.000 0.246 93 I C 1.761 177.898 176.117 0.033 0.000 1.106 93 I CA 0.996 62.320 61.300 0.040 0.000 1.411 93 I CB -0.035 37.992 38.000 0.045 0.000 1.082 93 I HN 0.187 nan 8.210 nan 0.000 0.420 94 L N 0.009 121.249 121.223 0.028 0.000 2.013 94 L HA -0.188 4.152 4.340 -0.001 0.000 0.212 94 L C 2.530 179.411 176.870 0.019 0.000 1.073 94 L CA 1.779 56.632 54.840 0.022 0.000 0.753 94 L CB -1.456 40.613 42.059 0.016 0.000 0.890 94 L HN 0.381 nan 8.230 nan 0.000 0.432 95 G N -0.941 107.870 108.800 0.020 0.000 2.433 95 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 95 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 95 G C 1.525 176.433 174.900 0.015 0.000 1.186 95 G CA 1.258 46.367 45.100 0.017 0.000 0.779 95 G HN 0.353 nan 8.290 nan 0.000 0.543 96 T N 0.297 114.862 114.554 0.019 0.000 3.007 96 T HA 0.018 4.368 4.350 -0.001 0.000 0.270 96 T C 2.322 177.031 174.700 0.015 0.000 1.107 96 T CA 0.590 62.700 62.100 0.017 0.000 1.118 96 T CB 0.044 68.926 68.868 0.023 0.000 0.889 96 T HN 0.032 nan 8.240 nan 0.000 0.506 97 R N 1.009 121.519 120.500 0.017 0.000 2.100 97 R HA 0.295 4.635 4.340 -0.001 0.000 0.220 97 R C 2.631 178.932 176.300 0.001 0.000 1.091 97 R CA 1.061 57.169 56.100 0.012 0.000 0.986 97 R CB -0.953 29.360 30.300 0.021 0.000 0.888 97 R HN 0.406 nan 8.270 nan 0.000 0.444 98 A N 2.214 125.036 122.820 0.003 0.000 1.852 98 A HA -0.214 4.106 4.320 -0.001 0.000 0.217 98 A C 2.062 179.642 177.584 -0.007 0.000 1.215 98 A CA 1.716 53.752 52.037 -0.002 0.000 0.641 98 A CB -1.107 17.894 19.000 0.002 0.000 0.838 98 A HN 0.320 nan 8.150 nan 0.000 0.450 99 L N -0.196 121.024 121.223 -0.004 0.000 2.129 99 L HA -0.235 4.104 4.340 -0.001 0.000 0.212 99 L C 2.243 179.105 176.870 -0.014 0.000 1.087 99 L CA 2.554 57.390 54.840 -0.007 0.000 0.757 99 L CB -1.395 40.662 42.059 -0.004 0.000 0.896 99 L HN 0.629 nan 8.230 nan 0.000 0.434 100 Q N -0.478 119.313 119.800 -0.015 0.000 2.046 100 Q HA -0.161 4.179 4.340 -0.001 0.000 0.200 100 Q C 2.317 178.292 176.000 -0.043 0.000 0.975 100 Q CA 1.889 57.676 55.803 -0.026 0.000 0.836 100 Q CB 0.007 28.731 28.738 -0.023 0.000 0.896 100 Q HN 0.576 nan 8.270 nan 0.000 0.428 101 I N 0.516 121.061 120.570 -0.041 0.000 2.226 101 I HA -0.279 3.891 4.170 -0.001 0.000 0.245 101 I C 2.407 178.500 176.117 -0.039 0.000 1.100 101 I CA 1.381 62.652 61.300 -0.049 0.000 1.374 101 I CB -0.300 37.678 38.000 -0.037 0.000 1.057 101 I HN 0.210 nan 8.210 nan 0.000 0.413 102 S N 0.165 115.849 115.700 -0.027 0.000 2.453 102 S HA 0.007 4.477 4.470 -0.001 0.000 0.231 102 S C 1.285 175.872 174.600 -0.022 0.000 1.005 102 S CA 0.505 58.692 58.200 -0.021 0.000 0.949 102 S CB -0.292 62.900 63.200 -0.014 0.000 0.774 102 S HN 0.345 nan 8.310 nan 0.000 0.510 103 M N 3.846 123.431 119.600 -0.025 0.000 3.428 103 M HA 0.239 4.719 4.480 -0.001 0.000 0.229 103 M C -0.407 175.874 176.300 -0.031 0.000 1.299 103 M CA -0.458 54.827 55.300 -0.024 0.000 1.405 103 M CB -0.050 32.538 32.600 -0.020 0.000 1.119 103 M HN 0.298 nan 8.290 nan 0.000 0.613 104 N N 0.473 119.153 118.700 -0.033 0.000 2.882 104 N HA -0.195 4.545 4.740 -0.001 0.000 0.281 104 N C -0.573 174.906 175.510 -0.052 0.000 0.990 104 N CA 0.630 53.656 53.050 -0.041 0.000 0.871 104 N CB -0.894 37.574 38.487 -0.031 0.000 0.923 104 N HN 0.532 nan 8.380 nan 0.000 0.596 105 A N 0.406 123.184 122.820 -0.069 0.000 2.312 105 A HA 0.649 4.968 4.320 -0.001 0.000 0.326 105 A C -1.967 175.526 177.584 -0.152 0.000 1.172 105 A CA -1.607 50.373 52.037 -0.094 0.000 0.821 105 A CB 0.532 19.480 19.000 -0.086 0.000 1.166 105 A HN 0.259 nan 8.150 nan 0.000 0.493 106 P HA 0.171 nan 4.420 nan 0.000 0.261 106 P C -0.712 176.304 177.300 -0.473 0.000 1.173 106 P CA 0.172 63.097 63.100 -0.292 0.000 0.760 106 P CB 0.412 31.927 31.700 -0.308 0.000 0.783 107 V N 4.496 124.203 119.914 -0.344 0.000 2.435 107 V HA 0.225 4.345 4.120 -0.001 0.000 0.290 107 V C 0.890 176.850 176.094 -0.225 0.000 1.030 107 V CA 0.040 62.161 62.300 -0.298 0.000 0.881 107 V CB 0.974 32.722 31.823 -0.124 0.000 0.983 107 V HN 0.542 nan 8.190 nan 0.000 0.445 108 F N 2.933 122.885 119.950 0.004 0.000 2.188 108 F HA 0.072 4.599 4.527 0.000 0.000 0.289 108 F C 1.158 176.960 175.800 0.003 0.000 1.082 108 F CA 0.441 58.443 58.000 0.003 0.000 1.282 108 F CB 0.176 39.178 39.000 0.004 0.000 1.060 108 F HN 0.250 nan 8.300 nan 0.000 0.493 109 V N 0.685 120.711 119.914 0.187 0.000 3.185 109 V HA -0.063 4.057 4.120 -0.001 0.000 0.305 109 V C -0.591 175.545 176.094 0.070 0.000 1.090 109 V CA -0.668 61.696 62.300 0.106 0.000 1.107 109 V CB 0.486 32.354 31.823 0.076 0.000 1.061 109 V HN 0.027 nan 8.190 nan 0.000 0.480 110 D N 2.456 122.886 120.400 0.051 0.000 2.389 110 D HA 0.254 4.894 4.640 -0.001 0.000 0.263 110 D C -0.377 175.938 176.300 0.026 0.000 1.255 110 D CA 0.085 54.106 54.000 0.035 0.000 0.914 110 D CB 0.123 40.940 40.800 0.027 0.000 1.116 110 D HN 0.304 nan 8.370 nan 0.000 0.502 111 L N 2.359 123.594 121.223 0.020 0.000 2.407 111 L HA 0.168 4.508 4.340 -0.001 0.000 0.282 111 L C 1.691 178.567 176.870 0.010 0.000 1.110 111 L CA 0.059 54.907 54.840 0.013 0.000 0.863 111 L CB 0.033 42.096 42.059 0.006 0.000 1.207 111 L HN 0.379 nan 8.230 nan 0.000 0.454 112 E N 2.882 123.089 120.200 0.010 0.000 2.110 112 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 112 E C 1.331 177.935 176.600 0.006 0.000 0.988 112 E CA 1.282 57.687 56.400 0.009 0.000 0.804 112 E CB 0.149 29.854 29.700 0.009 0.000 0.745 112 E HN 0.974 nan 8.360 nan 0.000 0.458 113 G N -0.167 108.636 108.800 0.005 0.000 4.719 113 G HA2 -0.042 3.918 3.960 -0.001 0.000 0.220 113 G HA3 -0.042 3.918 3.960 -0.001 0.000 0.220 113 G C -0.536 174.365 174.900 0.002 0.000 0.663 113 G CA -0.474 44.628 45.100 0.003 0.000 0.969 113 G HN 0.121 nan 8.290 nan 0.000 0.716 114 E N 0.112 120.313 120.200 0.002 0.000 2.280 114 E HA 0.602 4.952 4.350 -0.001 0.000 0.261 114 E C 0.801 177.400 176.600 -0.002 0.000 1.088 114 E CA -0.007 56.394 56.400 0.001 0.000 0.915 114 E CB 1.251 30.952 29.700 0.002 0.000 1.141 114 E HN 0.182 nan 8.360 nan 0.000 0.433 115 T N -3.416 111.136 114.554 -0.003 0.000 3.186 115 T HA 0.042 4.392 4.350 -0.001 0.000 0.292 115 T C -0.187 174.509 174.700 -0.006 0.000 0.915 115 T CA -0.463 61.633 62.100 -0.006 0.000 0.902 115 T CB 0.118 68.982 68.868 -0.005 0.000 1.192 115 T HN 0.246 nan 8.240 nan 0.000 0.563 116 D N 4.005 124.402 120.400 -0.004 0.000 2.325 116 D HA 0.294 4.934 4.640 -0.001 0.000 0.251 116 D C -1.176 175.122 176.300 -0.005 0.000 1.196 116 D CA -2.296 51.701 54.000 -0.004 0.000 0.866 116 D CB 1.753 42.552 40.800 -0.002 0.000 1.101 116 D HN -0.004 nan 8.370 nan 0.000 0.476 117 P HA -0.159 nan 4.420 nan 0.000 0.227 117 P C 1.004 178.302 177.300 -0.003 0.000 1.145 117 P CA 0.524 63.620 63.100 -0.008 0.000 0.769 117 P CB 0.308 32.002 31.700 -0.010 0.000 0.769 118 L N -2.094 119.128 121.223 -0.001 0.000 2.575 118 L HA 0.349 4.689 4.340 -0.001 0.000 0.228 118 L C 2.329 179.201 176.870 0.003 0.000 1.075 118 L CA 1.071 55.913 54.840 0.002 0.000 0.867 118 L CB -0.313 41.747 42.059 0.001 0.000 1.097 118 L HN -0.345 nan 8.230 nan 0.000 0.485 119 R N -0.666 119.836 120.500 0.002 0.000 2.128 119 R HA 0.216 4.556 4.340 -0.001 0.000 0.211 119 R C 1.926 178.229 176.300 0.006 0.000 1.067 119 R CA 1.072 57.175 56.100 0.004 0.000 1.010 119 R CB -0.382 29.920 30.300 0.003 0.000 0.922 119 R HN 0.287 nan 8.270 nan 0.000 0.457 120 I N 0.453 121.026 120.570 0.005 0.000 2.286 120 I HA -0.156 4.013 4.170 -0.001 0.000 0.248 120 I C 2.010 178.135 176.117 0.013 0.000 1.115 120 I CA 1.541 62.846 61.300 0.007 0.000 1.392 120 I CB -0.452 37.549 38.000 0.001 0.000 1.065 120 I HN 0.177 nan 8.210 nan 0.000 0.418 121 A N -0.427 122.400 122.820 0.012 0.000 1.968 121 A HA -0.148 4.172 4.320 -0.001 0.000 0.217 121 A C 2.319 179.916 177.584 0.021 0.000 1.169 121 A CA 1.172 53.220 52.037 0.019 0.000 0.638 121 A CB -0.550 18.459 19.000 0.015 0.000 0.812 121 A HN 0.341 nan 8.150 nan 0.000 0.446 122 M N -0.838 118.772 119.600 0.016 0.000 2.358 122 M HA -0.144 4.335 4.480 -0.001 0.000 0.264 122 M C 2.108 178.418 176.300 0.018 0.000 1.064 122 M CA 1.748 57.057 55.300 0.015 0.000 1.093 122 M CB -0.257 32.349 32.600 0.010 0.000 1.401 122 M HN 0.536 nan 8.290 nan 0.000 0.440 123 K N 0.745 121.157 120.400 0.020 0.000 2.128 123 K HA -0.064 4.255 4.320 -0.001 0.000 0.202 123 K C 1.498 178.116 176.600 0.031 0.000 1.050 123 K CA 0.840 57.141 56.287 0.023 0.000 0.966 123 K CB 0.163 32.676 32.500 0.022 0.000 0.759 123 K HN 0.238 nan 8.250 nan 0.000 0.454 124 E N 0.404 120.628 120.200 0.039 0.000 2.333 124 E HA -0.174 4.176 4.350 -0.001 0.000 0.198 124 E C 1.571 178.199 176.600 0.046 0.000 1.007 124 E CA 0.596 57.029 56.400 0.055 0.000 0.845 124 E CB 0.112 29.854 29.700 0.070 0.000 0.766 124 E HN 0.221 nan 8.360 nan 0.000 0.507 125 L N -0.519 120.725 121.223 0.035 0.000 2.463 125 L HA 0.166 4.506 4.340 -0.001 0.000 0.219 125 L C 1.965 178.849 176.870 0.023 0.000 1.088 125 L CA 0.637 55.495 54.840 0.030 0.000 0.849 125 L CB 0.119 42.194 42.059 0.026 0.000 1.012 125 L HN -0.037 nan 8.230 nan 0.000 0.468 126 A N -0.421 122.412 122.820 0.022 0.000 1.898 126 A HA -0.069 4.251 4.320 -0.001 0.000 0.216 126 A C 0.842 178.436 177.584 0.016 0.000 1.181 126 A CA 0.982 53.029 52.037 0.017 0.000 0.620 126 A CB -0.346 18.664 19.000 0.016 0.000 0.819 126 A HN 0.517 nan 8.150 nan 0.000 0.442 127 E N 0.477 120.689 120.200 0.020 0.000 2.173 127 E HA 0.259 4.609 4.350 -0.001 0.000 0.249 127 E C -1.051 175.560 176.600 0.019 0.000 0.923 127 E CA -0.430 55.980 56.400 0.016 0.000 0.754 127 E CB 0.875 30.586 29.700 0.017 0.000 1.177 127 E HN 0.243 nan 8.360 nan 0.000 0.430 128 K N 2.926 123.334 120.400 0.014 0.000 1.826 128 K HA -0.112 4.208 4.320 -0.001 0.000 0.214 128 K C -0.033 176.576 176.600 0.015 0.000 1.139 128 K CA 0.665 56.963 56.287 0.017 0.000 1.311 128 K CB -0.121 32.387 32.500 0.012 0.000 1.014 128 K HN 0.269 nan 8.250 nan 0.000 0.272 129 K N 2.696 123.115 120.400 0.031 0.000 3.205 129 K HA 0.256 4.576 4.320 -0.001 0.000 0.202 129 K C -0.621 176.028 176.600 0.082 0.000 1.160 129 K CA -0.168 56.136 56.287 0.029 0.000 0.995 129 K CB 0.450 32.968 32.500 0.030 0.000 1.041 129 K HN 0.283 nan 8.250 nan 0.000 0.507 130 I N 2.248 122.859 120.570 0.068 0.000 2.382 130 I HA 0.207 4.377 4.170 -0.001 0.000 0.285 130 I C -1.630 174.528 176.117 0.069 0.000 1.007 130 I CA -2.006 59.349 61.300 0.090 0.000 1.142 130 I CB 1.839 39.884 38.000 0.075 0.000 1.289 130 I HN 0.028 nan 8.210 nan 0.000 0.453 131 P HA 0.107 nan 4.420 nan 0.000 0.249 131 P C 0.147 177.480 177.300 0.054 0.000 1.229 131 P CA 0.346 63.479 63.100 0.054 0.000 0.788 131 P CB 0.252 31.994 31.700 0.070 0.000 1.072 132 L N -0.307 120.953 121.223 0.061 0.000 2.466 132 L HA 0.404 4.743 4.340 -0.001 0.000 0.257 132 L C 0.557 177.462 176.870 0.058 0.000 1.189 132 L CA -0.698 54.175 54.840 0.056 0.000 0.813 132 L CB 0.918 43.010 42.059 0.056 0.000 1.118 132 L HN -0.254 nan 8.230 nan 0.000 0.471 133 V N 2.876 122.826 119.914 0.059 0.000 2.638 133 V HA 0.400 4.520 4.120 -0.001 0.000 0.306 133 V C 0.079 176.221 176.094 0.081 0.000 1.052 133 V CA -0.642 61.703 62.300 0.076 0.000 0.885 133 V CB 1.867 33.730 31.823 0.065 0.000 0.999 133 V HN 0.417 nan 8.190 nan 0.000 0.424 134 I N 5.567 126.202 120.570 0.109 0.000 2.938 134 I HA 0.378 4.547 4.170 -0.001 0.000 0.285 134 I C 0.480 176.665 176.117 0.113 0.000 1.182 134 I CA 0.098 61.462 61.300 0.106 0.000 1.388 134 I CB 0.650 38.715 38.000 0.107 0.000 1.390 134 I HN 0.662 nan 8.210 nan 0.000 0.600 135 R N 4.227 124.787 120.500 0.099 0.000 2.680 135 R HA 0.322 4.661 4.340 -0.001 0.000 0.278 135 R C -0.987 175.379 176.300 0.111 0.000 1.582 135 R CA -0.707 55.433 56.100 0.066 0.000 1.177 135 R CB 0.764 31.036 30.300 -0.046 0.000 1.232 135 R HN 0.581 nan 8.270 nan 0.000 0.528 136 R N 2.926 123.488 120.500 0.104 0.000 2.296 136 R HA 0.138 4.478 4.340 -0.001 0.000 0.323 136 R C -0.836 175.528 176.300 0.106 0.000 1.067 136 R CA -0.036 56.134 56.100 0.116 0.000 0.946 136 R CB 0.392 30.721 30.300 0.048 0.000 0.991 136 R HN 0.333 nan 8.270 nan 0.000 0.448 137 Y N 2.893 123.241 120.300 0.080 0.000 2.319 137 Y HA 0.190 4.740 4.550 -0.000 0.000 0.328 137 Y C 0.433 176.378 175.900 0.075 0.000 1.133 137 Y CA -0.207 57.956 58.100 0.105 0.000 1.265 137 Y CB 0.764 39.267 38.460 0.072 0.000 1.218 137 Y HN 0.351 nan 8.280 nan 0.000 0.508 138 L N 6.037 127.361 121.223 0.168 0.000 2.334 138 L HA 0.344 4.684 4.340 -0.001 0.000 0.275 138 L C -1.385 175.553 176.870 0.114 0.000 1.036 138 L CA -1.824 53.080 54.840 0.106 0.000 0.807 138 L CB 1.239 43.331 42.059 0.056 0.000 1.231 138 L HN 0.470 nan 8.230 nan 0.000 0.438 139 P HA -0.245 nan 4.420 nan 0.000 0.218 139 P C 0.888 178.226 177.300 0.064 0.000 1.152 139 P CA 1.477 64.614 63.100 0.062 0.000 0.857 139 P CB 0.024 31.748 31.700 0.039 0.000 0.787 140 D N -2.094 118.340 120.400 0.057 0.000 2.183 140 D HA -0.063 4.577 4.640 -0.001 0.000 0.203 140 D C 1.636 177.978 176.300 0.069 0.000 0.969 140 D CA 1.949 55.977 54.000 0.048 0.000 0.842 140 D CB -0.545 40.272 40.800 0.027 0.000 0.957 140 D HN 0.312 nan 8.370 nan 0.000 0.484 141 G N 0.055 108.917 108.800 0.105 0.000 2.905 141 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.196 141 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.196 141 G C 0.306 175.297 174.900 0.152 0.000 1.044 141 G CA 0.291 45.488 45.100 0.162 0.000 0.778 141 G HN 0.709 nan 8.290 nan 0.000 0.474 142 S N 1.196 116.908 115.700 0.021 0.000 2.572 142 S HA 0.645 5.114 4.470 -0.001 0.000 0.279 142 S C 0.039 174.553 174.600 -0.143 0.000 1.341 142 S CA 0.153 58.268 58.200 -0.141 0.000 1.043 142 S CB 0.657 63.752 63.200 -0.175 0.000 0.887 142 S HN 1.373 nan 8.310 nan 0.000 0.516 143 F N -0.887 118.935 119.950 -0.214 0.000 2.575 143 F HA 0.839 5.366 4.527 -0.000 0.000 0.330 143 F C -0.140 175.572 175.800 -0.147 0.000 1.056 143 F CA -1.466 56.335 58.000 -0.332 0.000 0.964 143 F CB 1.098 39.659 39.000 -0.732 0.000 1.258 143 F HN 0.652 nan 8.300 nan 0.000 0.484 144 E N 1.008 121.307 120.200 0.165 0.000 2.210 144 E HA 0.282 4.632 4.350 -0.001 0.000 0.266 144 E C -1.052 175.741 176.600 0.321 0.000 0.883 144 E CA -0.524 56.007 56.400 0.218 0.000 0.761 144 E CB 1.491 31.322 29.700 0.218 0.000 1.156 144 E HN 0.698 nan 8.360 nan 0.000 0.412 145 D N 2.588 123.187 120.400 0.332 0.000 2.018 145 D HA 0.256 4.895 4.640 -0.001 0.000 0.296 145 D C -0.822 175.778 176.300 0.501 0.000 1.100 145 D CA 0.870 55.045 54.000 0.293 0.000 0.986 145 D CB 0.127 41.017 40.800 0.151 0.000 1.127 145 D HN 0.488 nan 8.370 nan 0.000 0.421 146 W N -0.962 120.357 121.300 0.032 0.000 3.078 146 W HA -0.075 4.585 4.660 -0.001 0.000 0.466 146 W C -0.290 176.240 176.519 0.018 0.000 1.844 146 W CA -0.431 56.927 57.345 0.022 0.000 0.459 146 W CB -1.668 27.807 29.460 0.025 0.000 2.859 146 W HN 0.198 nan 8.180 nan 0.000 0.416 147 S N 0.175 115.978 115.700 0.172 0.000 2.687 147 S HA 0.703 5.172 4.470 -0.001 0.000 0.283 147 S C 0.469 175.149 174.600 0.134 0.000 1.170 147 S CA -0.348 57.924 58.200 0.120 0.000 1.008 147 S CB 1.819 65.049 63.200 0.050 0.000 1.026 147 S HN 0.684 nan 8.310 nan 0.000 0.541 148 V N 0.932 120.903 119.914 0.095 0.000 2.667 148 V HA -0.067 4.052 4.120 -0.001 0.000 0.252 148 V C 2.594 178.724 176.094 0.059 0.000 1.065 148 V CA 1.928 64.276 62.300 0.080 0.000 1.083 148 V CB -1.370 30.492 31.823 0.064 0.000 0.692 148 V HN 1.022 nan 8.190 nan 0.000 0.468 149 E N 0.391 120.617 120.200 0.043 0.000 2.204 149 E HA -0.240 4.109 4.350 -0.001 0.000 0.194 149 E C 2.218 178.829 176.600 0.019 0.000 0.989 149 E CA 1.124 57.535 56.400 0.019 0.000 0.824 149 E CB 0.069 29.769 29.700 -0.000 0.000 0.756 149 E HN 0.726 nan 8.360 nan 0.000 0.477 150 E N -0.305 119.919 120.200 0.040 0.000 2.385 150 E HA 0.023 4.373 4.350 -0.001 0.000 0.194 150 E C 0.006 176.684 176.600 0.130 0.000 1.013 150 E CA -0.166 56.254 56.400 0.033 0.000 0.866 150 E CB 0.363 30.044 29.700 -0.032 0.000 0.832 150 E HN 0.154 nan 8.360 nan 0.000 0.500 151 L N 1.553 122.869 121.223 0.156 0.000 2.350 151 L HA 0.289 4.629 4.340 -0.001 0.000 0.275 151 L C 0.001 176.876 176.870 0.008 0.000 1.099 151 L CA -0.369 54.560 54.840 0.149 0.000 0.808 151 L CB 1.440 43.577 42.059 0.130 0.000 1.149 151 L HN 0.031 nan 8.230 nan 0.000 0.442 152 I N 3.607 124.108 120.570 -0.114 0.000 2.363 152 I HA 0.102 4.272 4.170 -0.001 0.000 0.292 152 I C -0.339 175.675 176.117 -0.172 0.000 1.075 152 I CA -0.375 60.775 61.300 -0.251 0.000 1.333 152 I CB 0.772 38.374 38.000 -0.664 0.000 1.415 152 I HN 0.198 nan 8.210 nan 0.000 0.502 153 V N 6.288 126.165 119.914 -0.062 0.000 2.461 153 V HA 0.335 4.455 4.120 -0.001 0.000 0.275 153 V C -0.219 175.896 176.094 0.036 0.000 1.047 153 V CA 0.077 62.377 62.300 0.001 0.000 0.955 153 V CB 1.227 33.056 31.823 0.010 0.000 0.988 153 V HN 0.728 nan 8.190 nan 0.000 0.471 154 D N 0.000 120.451 120.400 0.084 0.000 6.856 154 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 154 D CA 0.000 54.066 54.000 0.111 0.000 0.868 154 D CB 0.000 40.940 40.800 0.234 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683