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 1p3k_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 0.000 176.304 176.300 0.007 0.000 2.045 24 D CA 0.000 54.004 54.000 0.006 0.000 0.868 24 D CB 0.000 40.805 40.800 0.008 0.000 0.688 25 N N 0.655 119.361 118.700 0.009 0.000 2.109 25 N HA -0.085 4.655 4.740 0.000 0.000 0.188 25 N C 1.679 177.198 175.510 0.014 0.000 1.034 25 N CA 0.726 53.782 53.050 0.011 0.000 0.846 25 N CB -0.014 38.480 38.487 0.012 0.000 1.010 25 N HN 0.441 nan 8.380 nan 0.000 0.425 26 I N 1.985 122.565 120.570 0.017 0.000 2.756 26 I HA -0.139 4.031 4.170 0.000 0.000 0.262 26 I C 1.583 177.714 176.117 0.022 0.000 1.225 26 I CA 1.145 62.458 61.300 0.022 0.000 1.472 26 I CB -0.196 37.819 38.000 0.024 0.000 1.094 26 I HN 0.028 nan 8.210 nan 0.000 0.454 27 Q N -0.160 119.650 119.800 0.016 0.000 2.432 27 Q HA 0.167 4.507 4.340 0.000 0.000 0.205 27 Q C 2.091 178.095 176.000 0.006 0.000 0.945 27 Q CA 0.897 56.707 55.803 0.012 0.000 0.924 27 Q CB -0.284 28.459 28.738 0.008 0.000 1.016 27 Q HN 0.582 nan 8.270 nan 0.000 0.503 28 G N 0.513 109.318 108.800 0.008 0.000 2.484 28 G HA2 -0.060 3.900 3.960 0.000 0.000 0.218 28 G HA3 -0.060 3.900 3.960 0.000 0.000 0.218 28 G C 0.796 175.700 174.900 0.006 0.000 1.130 28 G CA -0.057 45.045 45.100 0.005 0.000 0.784 28 G HN 0.171 nan 8.290 nan 0.000 0.543 29 I N 3.324 123.901 120.570 0.013 0.000 2.278 29 I HA 0.148 4.318 4.170 0.000 0.000 0.296 29 I C 0.877 177.004 176.117 0.016 0.000 1.121 29 I CA -0.254 61.056 61.300 0.017 0.000 1.267 29 I CB -0.544 37.471 38.000 0.025 0.000 1.447 29 I HN -0.003 nan 8.210 nan 0.000 0.509 30 T N 1.925 116.480 114.554 0.002 0.000 2.899 30 T HA 0.220 4.570 4.350 0.000 0.000 0.284 30 T C 1.236 175.915 174.700 -0.035 0.000 1.004 30 T CA -0.645 61.441 62.100 -0.022 0.000 1.043 30 T CB 2.096 70.942 68.868 -0.037 0.000 1.013 30 T HN 0.631 nan 8.240 nan 0.000 0.518 31 K N 1.556 121.877 120.400 -0.132 0.000 2.032 31 K HA -0.149 4.171 4.320 0.000 0.000 0.218 31 K C -0.870 175.647 176.600 -0.138 0.000 1.054 31 K CA 2.034 58.133 56.287 -0.315 0.000 0.941 31 K CB -1.405 30.718 32.500 -0.628 0.000 0.720 31 K HN 0.463 nan 8.250 nan 0.000 0.449 32 P HA -0.209 nan 4.420 nan 0.000 0.216 32 P C 0.963 178.263 177.300 -0.000 0.000 1.157 32 P CA 2.253 65.326 63.100 -0.044 0.000 0.880 32 P CB -0.107 31.567 31.700 -0.043 0.000 0.791 33 A N -0.893 121.928 122.820 0.002 0.000 1.873 33 A HA -0.168 4.152 4.320 0.000 0.000 0.215 33 A C 2.232 179.841 177.584 0.043 0.000 1.186 33 A CA 1.515 53.563 52.037 0.017 0.000 0.616 33 A CB -1.632 17.375 19.000 0.012 0.000 0.823 33 A HN 0.106 nan 8.150 nan 0.000 0.442 34 I N -0.762 119.855 120.570 0.078 0.000 2.286 34 I HA -0.261 3.909 4.170 0.000 0.000 0.248 34 I C 2.697 178.899 176.117 0.142 0.000 1.115 34 I CA 1.709 63.084 61.300 0.125 0.000 1.392 34 I CB -0.275 37.870 38.000 0.243 0.000 1.065 34 I HN 0.409 nan 8.210 nan 0.000 0.418 35 R N 1.146 121.754 120.500 0.180 0.000 2.075 35 R HA -0.123 4.217 4.340 0.000 0.000 0.232 35 R C 2.443 178.786 176.300 0.071 0.000 1.126 35 R CA 1.157 57.352 56.100 0.159 0.000 0.963 35 R CB -0.130 30.262 30.300 0.152 0.000 0.858 35 R HN 0.228 nan 8.270 nan 0.000 0.435 36 R N 0.355 120.884 120.500 0.048 0.000 2.091 36 R HA -0.124 4.216 4.340 0.000 0.000 0.238 36 R C 2.369 178.680 176.300 0.018 0.000 1.136 36 R CA 1.704 57.819 56.100 0.026 0.000 0.959 36 R CB -0.360 29.950 30.300 0.017 0.000 0.856 36 R HN 0.274 nan 8.270 nan 0.000 0.437 37 L N -0.152 121.081 121.223 0.018 0.000 1.976 37 L HA -0.175 4.165 4.340 0.000 0.000 0.209 37 L C 2.722 179.590 176.870 -0.003 0.000 1.071 37 L CA 1.424 56.264 54.840 0.001 0.000 0.746 37 L CB -0.742 41.313 42.059 -0.006 0.000 0.890 37 L HN 0.211 nan 8.230 nan 0.000 0.432 38 A N -0.147 122.675 122.820 0.003 0.000 1.940 38 A HA -0.271 4.049 4.320 0.000 0.000 0.221 38 A C 2.390 179.972 177.584 -0.003 0.000 1.190 38 A CA 1.838 53.871 52.037 -0.007 0.000 0.647 38 A CB -0.558 18.439 19.000 -0.004 0.000 0.821 38 A HN 0.291 nan 8.150 nan 0.000 0.457 39 R N -0.782 119.723 120.500 0.008 0.000 2.080 39 R HA -0.153 4.187 4.340 0.000 0.000 0.236 39 R C 2.325 178.625 176.300 -0.000 0.000 1.137 39 R CA 1.809 57.913 56.100 0.006 0.000 0.943 39 R CB -0.874 29.433 30.300 0.012 0.000 0.846 39 R HN 0.716 nan 8.270 nan 0.000 0.431 40 R N 0.166 120.665 120.500 -0.002 0.000 2.159 40 R HA -0.098 4.242 4.340 0.000 0.000 0.237 40 R C 1.677 177.971 176.300 -0.010 0.000 1.131 40 R CA 1.657 57.754 56.100 -0.005 0.000 0.982 40 R CB -0.433 29.863 30.300 -0.007 0.000 0.868 40 R HN 0.309 nan 8.270 nan 0.000 0.453 41 G N -1.415 107.377 108.800 -0.013 0.000 3.262 41 G HA2 0.214 4.174 3.960 0.000 0.000 0.228 41 G HA3 0.214 4.174 3.960 0.000 0.000 0.228 41 G C 0.689 175.581 174.900 -0.014 0.000 1.197 41 G CA 0.199 45.288 45.100 -0.017 0.000 0.819 41 G HN 0.512 nan 8.290 nan 0.000 0.531 42 G N -0.994 107.800 108.800 -0.010 0.000 2.143 42 G HA2 -0.255 3.705 3.960 0.000 0.000 0.248 42 G HA3 -0.255 3.705 3.960 0.000 0.000 0.248 42 G C 0.234 175.128 174.900 -0.009 0.000 0.991 42 G CA 0.138 45.233 45.100 -0.008 0.000 0.689 42 G HN 0.693 nan 8.290 nan 0.000 0.522 43 V N 1.000 120.908 119.914 -0.010 0.000 2.427 43 V HA 0.323 4.443 4.120 0.000 0.000 0.268 43 V C 1.545 177.637 176.094 -0.004 0.000 1.046 43 V CA 0.881 63.174 62.300 -0.011 0.000 0.970 43 V CB 1.419 33.232 31.823 -0.018 0.000 1.001 43 V HN 0.448 nan 8.190 nan 0.000 0.476 44 K N 4.191 124.589 120.400 -0.004 0.000 2.063 44 K HA 0.120 4.440 4.320 0.000 0.000 0.204 44 K C 1.020 177.623 176.600 0.005 0.000 1.039 44 K CA 0.371 56.659 56.287 0.001 0.000 0.957 44 K CB 0.297 32.797 32.500 -0.000 0.000 0.764 44 K HN 0.476 nan 8.250 nan 0.000 0.447 45 R N 0.854 121.353 120.500 -0.000 0.000 2.445 45 R HA 0.419 4.759 4.340 0.000 0.000 0.308 45 R C -1.313 174.982 176.300 -0.008 0.000 0.961 45 R CA -0.266 55.836 56.100 0.003 0.000 0.862 45 R CB 1.103 31.403 30.300 0.000 0.000 1.144 45 R HN 0.116 nan 8.270 nan 0.000 0.447 46 I N 2.900 123.471 120.570 0.001 0.000 2.382 46 I HA 0.232 4.402 4.170 0.000 0.000 0.286 46 I C 0.287 176.382 176.117 -0.037 0.000 1.002 46 I CA -0.636 60.642 61.300 -0.037 0.000 1.135 46 I CB 1.857 39.836 38.000 -0.034 0.000 1.288 46 I HN 0.662 nan 8.210 nan 0.000 0.448 47 S N 4.068 119.726 115.700 -0.071 0.000 2.572 47 S HA 0.067 4.537 4.470 0.000 0.000 0.262 47 S C 1.466 176.034 174.600 -0.052 0.000 1.375 47 S CA 0.596 58.766 58.200 -0.050 0.000 0.996 47 S CB 0.997 64.161 63.200 -0.061 0.000 0.892 47 S HN 0.817 nan 8.310 nan 0.000 0.562 48 G N 0.688 109.495 108.800 0.012 0.000 2.430 48 G HA2 0.061 4.021 3.960 0.000 0.000 0.216 48 G HA3 0.061 4.021 3.960 0.000 0.000 0.216 48 G C 1.131 176.071 174.900 0.067 0.000 1.146 48 G CA 0.159 45.316 45.100 0.095 0.000 0.793 48 G HN 0.652 nan 8.290 nan 0.000 0.537 49 L N 1.132 122.347 121.223 -0.015 0.000 2.612 49 L HA 0.166 4.507 4.340 0.000 0.000 0.230 49 L C 2.091 178.904 176.870 -0.094 0.000 1.140 49 L CA -0.451 54.378 54.840 -0.019 0.000 0.896 49 L CB -0.081 41.970 42.059 -0.013 0.000 1.065 49 L HN 0.102 nan 8.230 nan 0.000 0.447 50 I N -0.341 120.074 120.570 -0.257 0.000 2.133 50 I HA -0.283 3.887 4.170 0.000 0.000 0.238 50 I C 2.478 178.413 176.117 -0.304 0.000 1.074 50 I CA 1.811 62.901 61.300 -0.350 0.000 1.342 50 I CB -1.070 36.596 38.000 -0.556 0.000 1.053 50 I HN 0.210 nan 8.210 nan 0.000 0.404 51 Y N 1.429 121.726 120.300 -0.005 0.000 2.096 51 Y HA -0.253 4.298 4.550 0.000 0.000 0.278 51 Y C 2.634 178.533 175.900 -0.002 0.000 1.192 51 Y CA 1.370 59.468 58.100 -0.005 0.000 1.143 51 Y CB -1.029 37.428 38.460 -0.004 0.000 0.963 51 Y HN 0.243 nan 8.280 nan 0.000 0.505 52 E N 0.013 120.285 120.200 0.120 0.000 2.106 52 E HA -0.191 4.159 4.350 0.000 0.000 0.192 52 E C 2.130 178.748 176.600 0.031 0.000 0.984 52 E CA 1.172 57.614 56.400 0.070 0.000 0.806 52 E CB -0.134 29.600 29.700 0.057 0.000 0.750 52 E HN 0.523 nan 8.360 nan 0.000 0.458 53 E N 0.397 120.597 120.200 -0.001 0.000 2.047 53 E HA -0.107 4.243 4.350 0.000 0.000 0.191 53 E C 1.979 178.572 176.600 -0.010 0.000 0.987 53 E CA 1.719 58.111 56.400 -0.014 0.000 0.799 53 E CB -0.230 29.445 29.700 -0.041 0.000 0.752 53 E HN 0.050 nan 8.360 nan 0.000 0.449 54 T N 0.775 115.315 114.554 -0.022 0.000 2.665 54 T HA -0.200 4.150 4.350 0.000 0.000 0.268 54 T C 1.824 176.531 174.700 0.012 0.000 1.035 54 T CA 1.751 63.842 62.100 -0.014 0.000 1.151 54 T CB -0.269 68.591 68.868 -0.014 0.000 0.862 54 T HN 0.201 nan 8.240 nan 0.000 0.438 55 R N 0.446 120.965 120.500 0.032 0.000 2.080 55 R HA -0.057 4.283 4.340 0.000 0.000 0.236 55 R C 2.949 179.270 176.300 0.035 0.000 1.137 55 R CA 1.435 57.558 56.100 0.037 0.000 0.943 55 R CB -0.964 29.363 30.300 0.045 0.000 0.846 55 R HN 0.462 nan 8.270 nan 0.000 0.431 56 G N 0.575 109.393 108.800 0.030 0.000 2.475 56 G HA2 -0.232 3.728 3.960 0.000 0.000 0.220 56 G HA3 -0.232 3.728 3.960 0.000 0.000 0.220 56 G C 1.459 176.381 174.900 0.037 0.000 1.125 56 G CA 0.907 46.025 45.100 0.029 0.000 0.755 56 G HN 0.156 nan 8.290 nan 0.000 0.565 57 V N 0.492 120.426 119.914 0.033 0.000 2.407 57 V HA -0.053 4.067 4.120 0.000 0.000 0.245 57 V C 2.590 178.732 176.094 0.080 0.000 1.041 57 V CA 1.404 63.731 62.300 0.046 0.000 1.040 57 V CB -0.327 31.507 31.823 0.018 0.000 0.671 57 V HN 0.369 nan 8.190 nan 0.000 0.455 58 L N 0.663 121.919 121.223 0.056 0.000 2.079 58 L HA -0.174 4.166 4.340 0.000 0.000 0.210 58 L C 2.330 179.278 176.870 0.131 0.000 1.081 58 L CA 2.162 57.050 54.840 0.079 0.000 0.752 58 L CB -0.825 41.255 42.059 0.036 0.000 0.896 58 L HN 0.273 nan 8.230 nan 0.000 0.433 59 K N -1.112 119.340 120.400 0.087 0.000 2.026 59 K HA -0.125 4.195 4.320 0.000 0.000 0.208 59 K C 1.905 178.552 176.600 0.078 0.000 1.048 59 K CA 1.796 58.127 56.287 0.073 0.000 0.929 59 K CB -0.146 32.382 32.500 0.047 0.000 0.713 59 K HN 0.276 nan 8.250 nan 0.000 0.439 60 V N 1.196 121.158 119.914 0.081 0.000 2.407 60 V HA -0.230 3.890 4.120 0.000 0.000 0.248 60 V C 2.017 178.157 176.094 0.076 0.000 1.055 60 V CA 1.811 64.149 62.300 0.063 0.000 1.049 60 V CB -0.605 31.255 31.823 0.062 0.000 0.662 60 V HN 0.324 nan 8.190 nan 0.000 0.455 61 F N 0.534 120.482 119.950 -0.002 0.000 2.046 61 F HA -0.212 4.315 4.527 0.000 0.000 0.297 61 F C 2.109 177.907 175.800 -0.003 0.000 1.123 61 F CA 1.904 59.902 58.000 -0.003 0.000 1.199 61 F CB -0.370 38.627 39.000 -0.004 0.000 0.972 61 F HN 0.011 nan 8.300 nan 0.000 0.474 62 L N 0.114 121.418 121.223 0.135 0.000 2.042 62 L HA -0.244 4.096 4.340 0.000 0.000 0.210 62 L C 2.393 179.229 176.870 -0.056 0.000 1.076 62 L CA 1.866 56.722 54.840 0.027 0.000 0.749 62 L CB -0.910 41.211 42.059 0.103 0.000 0.893 62 L HN 0.237 nan 8.230 nan 0.000 0.432 63 E N -0.119 120.064 120.200 -0.028 0.000 2.118 63 E HA -0.205 4.145 4.350 0.000 0.000 0.195 63 E C 1.892 178.445 176.600 -0.078 0.000 0.992 63 E CA 1.037 57.414 56.400 -0.038 0.000 0.804 63 E CB -0.192 29.497 29.700 -0.017 0.000 0.741 63 E HN 0.510 nan 8.360 nan 0.000 0.458 64 N N 0.523 119.149 118.700 -0.124 0.000 2.135 64 N HA -0.100 4.640 4.740 0.000 0.000 0.186 64 N C 2.071 177.471 175.510 -0.184 0.000 1.027 64 N CA 0.940 53.899 53.050 -0.151 0.000 0.849 64 N CB -0.145 38.235 38.487 -0.178 0.000 1.002 64 N HN 0.011 nan 8.380 nan 0.000 0.425 65 V N 2.064 121.802 119.914 -0.293 0.000 2.307 65 V HA -0.152 3.968 4.120 0.000 0.000 0.245 65 V C 2.375 178.402 176.094 -0.112 0.000 1.045 65 V CA 1.172 63.324 62.300 -0.247 0.000 1.024 65 V CB -0.397 31.198 31.823 -0.380 0.000 0.651 65 V HN 0.193 nan 8.190 nan 0.000 0.449 66 I N -0.104 120.411 120.570 -0.092 0.000 2.179 66 I HA -0.280 3.890 4.170 0.000 0.000 0.242 66 I C 2.774 178.874 176.117 -0.028 0.000 1.088 66 I CA 1.961 63.238 61.300 -0.038 0.000 1.357 66 I CB -0.514 37.470 38.000 -0.026 0.000 1.051 66 I HN 0.268 nan 8.210 nan 0.000 0.409 67 R N 1.151 121.624 120.500 -0.045 0.000 2.133 67 R HA -0.283 4.057 4.340 0.000 0.000 0.245 67 R C 1.850 178.118 176.300 -0.054 0.000 1.137 67 R CA 2.684 58.757 56.100 -0.045 0.000 0.947 67 R CB -0.437 29.831 30.300 -0.055 0.000 0.865 67 R HN 0.279 nan 8.270 nan 0.000 0.437 68 D N -0.151 120.211 120.400 -0.062 0.000 2.097 68 D HA -0.106 4.534 4.640 0.000 0.000 0.195 68 D C 1.818 178.113 176.300 -0.008 0.000 0.989 68 D CA 1.805 55.755 54.000 -0.084 0.000 0.827 68 D CB -0.290 40.485 40.800 -0.042 0.000 0.966 68 D HN 0.462 nan 8.370 nan 0.000 0.456 69 A N 0.140 123.015 122.820 0.092 0.000 1.877 69 A HA -0.149 4.171 4.320 0.000 0.000 0.216 69 A C 2.429 180.104 177.584 0.150 0.000 1.186 69 A CA 1.305 53.458 52.037 0.194 0.000 0.620 69 A CB -0.806 18.253 19.000 0.098 0.000 0.822 69 A HN 0.167 nan 8.150 nan 0.000 0.443 70 V N -0.284 119.667 119.914 0.061 0.000 2.626 70 V HA -0.184 3.936 4.120 0.000 0.000 0.252 70 V C 2.649 178.763 176.094 0.034 0.000 1.067 70 V CA 2.286 64.614 62.300 0.046 0.000 1.081 70 V CB -0.988 30.846 31.823 0.017 0.000 0.686 70 V HN 0.617 nan 8.190 nan 0.000 0.468 71 T N -1.119 113.420 114.554 -0.025 0.000 2.821 71 T HA -0.168 4.182 4.350 0.000 0.000 0.267 71 T C 1.696 176.377 174.700 -0.031 0.000 1.046 71 T CA 1.522 63.574 62.100 -0.081 0.000 1.139 71 T CB -0.311 68.427 68.868 -0.216 0.000 0.871 71 T HN 0.531 nan 8.240 nan 0.000 0.454 72 Y N 1.374 121.709 120.300 0.057 0.000 2.293 72 Y HA -0.145 4.405 4.550 0.000 0.000 0.291 72 Y C 2.977 178.943 175.900 0.111 0.000 1.137 72 Y CA 0.839 58.994 58.100 0.091 0.000 1.202 72 Y CB -0.436 38.092 38.460 0.113 0.000 0.990 72 Y HN 0.178 nan 8.280 nan 0.000 0.537 73 T N -0.267 114.425 114.554 0.231 0.000 2.708 73 T HA -0.183 4.168 4.350 0.000 0.000 0.266 73 T C 1.562 176.332 174.700 0.117 0.000 1.037 73 T CA 1.617 63.806 62.100 0.148 0.000 1.146 73 T CB -0.232 68.694 68.868 0.097 0.000 0.865 73 T HN 0.411 nan 8.240 nan 0.000 0.435 74 E N 0.065 120.324 120.200 0.098 0.000 2.110 74 E HA -0.178 4.172 4.350 0.000 0.000 0.193 74 E C 2.138 178.785 176.600 0.079 0.000 0.988 74 E CA 1.061 57.502 56.400 0.067 0.000 0.804 74 E CB -0.224 29.504 29.700 0.046 0.000 0.745 74 E HN 0.573 nan 8.360 nan 0.000 0.458 75 H N 0.564 119.662 119.070 0.046 0.000 2.387 75 H HA -0.042 4.514 4.556 0.000 0.000 0.299 75 H C 1.667 177.028 175.328 0.055 0.000 1.099 75 H CA 1.661 57.737 56.048 0.046 0.000 1.315 75 H CB 0.025 29.825 29.762 0.062 0.000 1.380 75 H HN 0.132 nan 8.280 nan 0.000 0.513 76 A N 0.150 123.033 122.820 0.104 0.000 2.238 76 A HA 0.073 4.393 4.320 0.000 0.000 0.208 76 A C 0.642 178.229 177.584 0.004 0.000 1.177 76 A CA 0.500 52.568 52.037 0.052 0.000 0.804 76 A CB -0.243 18.827 19.000 0.116 0.000 0.823 76 A HN 0.555 nan 8.150 nan 0.000 0.482 77 K N -0.756 119.639 120.400 -0.008 0.000 3.096 77 K HA -0.180 4.141 4.320 0.000 0.000 0.266 77 K C -0.292 176.313 176.600 0.008 0.000 1.043 77 K CA 0.861 57.141 56.287 -0.012 0.000 0.758 77 K CB -1.350 31.129 32.500 -0.035 0.000 1.260 77 K HN 0.647 nan 8.250 nan 0.000 0.481 78 R N 0.136 120.651 120.500 0.025 0.000 2.902 78 R HA 0.373 4.713 4.340 0.000 0.000 0.258 78 R C 0.655 176.971 176.300 0.026 0.000 1.071 78 R CA -0.928 55.188 56.100 0.027 0.000 1.024 78 R CB 0.920 31.243 30.300 0.039 0.000 1.184 78 R HN 0.011 nan 8.270 nan 0.000 0.492 79 K N 0.139 120.552 120.400 0.022 0.000 2.374 79 K HA 0.156 4.477 4.320 0.000 0.000 0.202 79 K C -0.524 176.089 176.600 0.021 0.000 1.040 79 K CA 0.329 56.627 56.287 0.020 0.000 1.085 79 K CB 1.218 33.726 32.500 0.014 0.000 0.873 79 K HN 0.459 nan 8.250 nan 0.000 0.539 80 T N 1.297 115.866 114.554 0.026 0.000 2.809 80 T HA 0.227 4.577 4.350 0.000 0.000 0.296 80 T C -0.140 174.579 174.700 0.032 0.000 1.015 80 T CA -0.557 61.557 62.100 0.025 0.000 0.954 80 T CB 2.105 70.986 68.868 0.022 0.000 0.950 80 T HN -0.251 nan 8.240 nan 0.000 0.450 81 V N 5.124 125.056 119.914 0.029 0.000 2.485 81 V HA 0.221 4.341 4.120 0.000 0.000 0.287 81 V C 1.282 177.389 176.094 0.022 0.000 1.022 81 V CA -0.103 62.218 62.300 0.034 0.000 1.067 81 V CB 0.069 31.908 31.823 0.027 0.000 0.967 81 V HN 1.078 nan 8.190 nan 0.000 0.479 82 T N 2.544 117.113 114.554 0.024 0.000 2.927 82 T HA 0.602 4.952 4.350 0.000 0.000 0.281 82 T C 1.280 175.963 174.700 -0.027 0.000 0.998 82 T CA -0.134 61.969 62.100 0.004 0.000 1.019 82 T CB 1.813 70.686 68.868 0.009 0.000 1.061 82 T HN 0.669 nan 8.240 nan 0.000 0.518 83 A N 1.546 124.347 122.820 -0.032 0.000 1.940 83 A HA -0.050 4.270 4.320 0.000 0.000 0.219 83 A C 2.319 179.829 177.584 -0.123 0.000 1.176 83 A CA 1.362 53.364 52.037 -0.059 0.000 0.631 83 A CB -0.893 18.116 19.000 0.016 0.000 0.814 83 A HN 0.773 nan 8.150 nan 0.000 0.446 84 M N -0.111 119.389 119.600 -0.166 0.000 2.175 84 M HA -0.106 4.374 4.480 0.000 0.000 0.264 84 M C 1.392 177.434 176.300 -0.430 0.000 1.063 84 M CA 1.210 56.264 55.300 -0.409 0.000 1.119 84 M CB -1.448 30.916 32.600 -0.393 0.000 1.377 84 M HN 0.354 nan 8.290 nan 0.000 0.415 85 D N -0.005 120.313 120.400 -0.136 0.000 2.149 85 D HA -0.116 4.524 4.640 0.000 0.000 0.198 85 D C 2.200 178.513 176.300 0.022 0.000 0.990 85 D CA 1.117 55.126 54.000 0.015 0.000 0.839 85 D CB 0.023 40.882 40.800 0.098 0.000 0.948 85 D HN 0.174 nan 8.370 nan 0.000 0.460 86 V N 0.423 120.309 119.914 -0.047 0.000 2.346 86 V HA -0.163 3.957 4.120 0.000 0.000 0.244 86 V C 2.685 178.744 176.094 -0.058 0.000 1.037 86 V CA 0.766 63.042 62.300 -0.040 0.000 1.029 86 V CB -0.354 31.415 31.823 -0.089 0.000 0.663 86 V HN 0.027 nan 8.190 nan 0.000 0.454 87 V N -0.628 119.199 119.914 -0.145 0.000 2.324 87 V HA -0.343 3.777 4.120 0.000 0.000 0.250 87 V C 2.175 178.231 176.094 -0.063 0.000 1.060 87 V CA 2.348 64.569 62.300 -0.132 0.000 1.042 87 V CB -0.881 30.808 31.823 -0.222 0.000 0.650 87 V HN 0.580 nan 8.190 nan 0.000 0.450 88 Y N -0.072 120.162 120.300 -0.110 0.000 2.293 88 Y HA -0.161 4.389 4.550 0.000 0.000 0.291 88 Y C 2.510 178.424 175.900 0.024 0.000 1.137 88 Y CA 0.655 58.643 58.100 -0.187 0.000 1.202 88 Y CB -0.302 37.749 38.460 -0.681 0.000 0.990 88 Y HN 0.265 nan 8.280 nan 0.000 0.537 89 A N 0.213 123.188 122.820 0.258 0.000 1.872 89 A HA -0.106 4.214 4.320 0.000 0.000 0.214 89 A C 2.132 179.783 177.584 0.112 0.000 1.187 89 A CA 1.001 53.195 52.037 0.260 0.000 0.614 89 A CB -0.958 18.153 19.000 0.185 0.000 0.826 89 A HN 0.432 nan 8.150 nan 0.000 0.442 90 L N -0.569 120.693 121.223 0.063 0.000 2.042 90 L HA -0.233 4.107 4.340 0.000 0.000 0.210 90 L C 2.632 179.540 176.870 0.063 0.000 1.076 90 L CA 2.003 56.865 54.840 0.037 0.000 0.749 90 L CB -0.349 41.733 42.059 0.039 0.000 0.893 90 L HN 0.449 nan 8.230 nan 0.000 0.432 91 K N 0.590 121.046 120.400 0.094 0.000 2.057 91 K HA -0.197 4.123 4.320 0.000 0.000 0.207 91 K C 2.218 178.868 176.600 0.084 0.000 1.049 91 K CA 1.440 57.785 56.287 0.097 0.000 0.931 91 K CB 0.023 32.602 32.500 0.132 0.000 0.714 91 K HN 0.340 nan 8.250 nan 0.000 0.440 92 R N -0.531 120.028 120.500 0.098 0.000 2.275 92 R HA 0.011 4.351 4.340 0.000 0.000 0.199 92 R C 1.350 177.674 176.300 0.039 0.000 0.989 92 R CA 0.512 56.655 56.100 0.072 0.000 1.016 92 R CB 0.019 30.374 30.300 0.092 0.000 0.918 92 R HN 0.131 nan 8.270 nan 0.000 0.473 93 Q N 0.683 120.501 119.800 0.029 0.000 2.451 93 Q HA 0.081 4.421 4.340 0.000 0.000 0.206 93 Q C 0.948 176.960 176.000 0.020 0.000 0.947 93 Q CA 1.011 56.812 55.803 -0.002 0.000 0.937 93 Q CB 0.741 29.447 28.738 -0.053 0.000 1.025 93 Q HN 0.716 nan 8.270 nan 0.000 0.511 94 G N 1.695 110.516 108.800 0.035 0.000 2.136 94 G HA2 -0.237 3.723 3.960 0.000 0.000 0.242 94 G HA3 -0.237 3.723 3.960 0.000 0.000 0.242 94 G C 0.302 175.229 174.900 0.045 0.000 0.989 94 G CA -0.000 45.122 45.100 0.037 0.000 0.682 94 G HN 0.168 nan 8.290 nan 0.000 0.522 95 R N 0.913 121.447 120.500 0.056 0.000 2.935 95 R HA 0.242 4.582 4.340 0.000 0.000 0.354 95 R C 0.561 176.891 176.300 0.051 0.000 1.206 95 R CA -0.125 56.020 56.100 0.075 0.000 1.082 95 R CB -0.488 29.902 30.300 0.150 0.000 1.431 95 R HN 0.287 nan 8.270 nan 0.000 0.582 96 T N 2.127 116.696 114.554 0.026 0.000 2.777 96 T HA -0.076 4.274 4.350 0.000 0.000 0.273 96 T C 0.085 174.772 174.700 -0.022 0.000 1.016 96 T CA 0.757 62.867 62.100 0.017 0.000 1.156 96 T CB 0.111 68.972 68.868 -0.011 0.000 1.019 96 T HN 0.156 nan 8.240 nan 0.000 0.503 97 L N 5.671 126.926 121.223 0.054 0.000 2.356 97 L HA 0.540 4.880 4.340 0.000 0.000 0.277 97 L C -1.485 175.543 176.870 0.264 0.000 0.996 97 L CA -0.776 54.121 54.840 0.096 0.000 0.822 97 L CB 1.074 43.211 42.059 0.130 0.000 1.256 97 L HN 0.438 nan 8.230 nan 0.000 0.413 98 Y N 3.959 124.329 120.300 0.115 0.000 2.334 98 Y HA 0.656 5.206 4.550 0.000 0.000 0.328 98 Y C 1.257 177.185 175.900 0.047 0.000 1.130 98 Y CA -0.857 57.285 58.100 0.070 0.000 1.163 98 Y CB 1.796 40.272 38.460 0.028 0.000 1.207 98 Y HN 0.776 nan 8.280 nan 0.000 0.471 99 G N 1.355 110.215 108.800 0.099 0.000 2.255 99 G HA2 -0.221 3.739 3.960 0.000 0.000 0.196 99 G HA3 -0.221 3.739 3.960 0.000 0.000 0.196 99 G C -0.148 174.439 174.900 -0.522 0.000 0.998 99 G CA -0.406 44.538 45.100 -0.261 0.000 0.656 99 G HN 0.417 nan 8.290 nan 0.000 0.490 100 F N 1.583 121.538 119.950 0.009 0.000 2.818 100 F HA 0.598 5.125 4.527 0.000 0.000 0.369 100 F C 1.007 176.774 175.800 -0.055 0.000 1.327 100 F CA -0.100 57.888 58.000 -0.020 0.000 1.211 100 F CB 1.279 40.266 39.000 -0.020 0.000 1.036 100 F HN 0.911 nan 8.300 nan 0.000 0.510 101 G N -0.733 108.101 108.800 0.056 0.000 2.459 101 G HA2 0.453 4.413 3.960 0.000 0.000 0.685 101 G HA3 0.453 4.413 3.960 0.000 0.000 0.685 101 G C -0.081 174.799 174.900 -0.032 0.000 1.303 101 G CA -0.278 44.817 45.100 -0.009 0.000 0.907 101 G HN 1.066 nan 8.290 nan 0.000 0.632 102 G N 0.000 108.772 108.800 -0.046 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 45.091 45.100 -0.015 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925