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 2f8n_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 0.000 176.306 176.300 0.010 0.000 2.045 24 D CA 0.000 54.005 54.000 0.008 0.000 0.868 24 D CB 0.000 40.804 40.800 0.006 0.000 0.688 25 N N 1.154 119.861 118.700 0.011 0.000 2.488 25 N HA 0.288 5.028 4.740 -0.000 0.000 0.274 25 N C 0.808 176.328 175.510 0.017 0.000 1.111 25 N CA -0.083 52.975 53.050 0.014 0.000 0.974 25 N CB 1.531 40.026 38.487 0.015 0.000 1.089 25 N HN 0.251 nan 8.380 nan 0.000 0.465 26 I N 1.654 122.235 120.570 0.020 0.000 5.588 26 I HA -0.195 3.975 4.170 -0.000 0.000 0.126 26 I C -0.103 176.027 176.117 0.022 0.000 1.814 26 I CA 0.516 61.830 61.300 0.024 0.000 2.037 26 I CB -0.940 37.075 38.000 0.025 0.000 3.363 26 I HN 0.657 nan 8.210 nan 0.000 0.169 27 Q N -1.165 118.646 119.800 0.019 0.000 1.466 27 Q HA 0.239 4.579 4.340 -0.000 0.000 0.156 27 Q C 1.559 177.564 176.000 0.010 0.000 0.637 27 Q CA 0.717 56.528 55.803 0.014 0.000 0.669 27 Q CB -0.230 28.514 28.738 0.010 0.000 1.155 27 Q HN 0.483 nan 8.270 nan 0.000 0.356 28 G N 1.560 110.368 108.800 0.012 0.000 2.422 28 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.218 28 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.218 28 G C 0.930 175.838 174.900 0.013 0.000 1.140 28 G CA 0.307 45.414 45.100 0.011 0.000 0.775 28 G HN 0.156 nan 8.290 nan 0.000 0.545 29 I N 3.567 124.149 120.570 0.019 0.000 2.349 29 I HA 0.082 4.252 4.170 -0.000 0.000 0.302 29 I C 1.133 177.265 176.117 0.025 0.000 1.180 29 I CA -0.126 61.189 61.300 0.024 0.000 1.405 29 I CB -1.327 36.691 38.000 0.030 0.000 1.474 29 I HN 0.036 nan 8.210 nan 0.000 0.632 30 T N 1.668 116.231 114.554 0.014 0.000 2.898 30 T HA 0.114 4.464 4.350 -0.000 0.000 0.301 30 T C 1.278 175.979 174.700 0.002 0.000 1.049 30 T CA -0.548 61.550 62.100 -0.002 0.000 1.095 30 T CB 1.772 70.631 68.868 -0.015 0.000 0.976 30 T HN 0.667 nan 8.240 nan 0.000 0.539 31 K N 1.823 122.184 120.400 -0.065 0.000 2.074 31 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 31 K C -0.910 175.659 176.600 -0.052 0.000 1.048 31 K CA 1.540 57.731 56.287 -0.159 0.000 0.926 31 K CB -1.282 30.900 32.500 -0.530 0.000 0.713 31 K HN 0.460 nan 8.250 nan 0.000 0.444 32 P HA -0.144 nan 4.420 nan 0.000 0.215 32 P C 0.937 178.253 177.300 0.027 0.000 1.153 32 P CA 1.969 65.061 63.100 -0.013 0.000 0.853 32 P CB -0.050 31.636 31.700 -0.023 0.000 0.788 33 A N -0.532 122.304 122.820 0.027 0.000 1.855 33 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 33 A C 2.220 179.837 177.584 0.054 0.000 1.191 33 A CA 1.480 53.537 52.037 0.033 0.000 0.613 33 A CB -1.655 17.360 19.000 0.025 0.000 0.829 33 A HN 0.071 nan 8.150 nan 0.000 0.442 34 I N -0.757 119.866 120.570 0.088 0.000 2.194 34 I HA -0.327 3.843 4.170 -0.000 0.000 0.246 34 I C 2.765 178.947 176.117 0.108 0.000 1.093 34 I CA 1.945 63.309 61.300 0.108 0.000 1.355 34 I CB -0.346 37.776 38.000 0.203 0.000 1.046 34 I HN 0.403 nan 8.210 nan 0.000 0.413 35 R N 0.985 121.589 120.500 0.174 0.000 2.081 35 R HA -0.166 4.174 4.340 -0.000 0.000 0.235 35 R C 2.494 178.833 176.300 0.065 0.000 1.131 35 R CA 1.382 57.570 56.100 0.146 0.000 0.960 35 R CB -0.120 30.283 30.300 0.171 0.000 0.856 35 R HN 0.287 nan 8.270 nan 0.000 0.436 36 R N 0.321 120.851 120.500 0.050 0.000 2.083 36 R HA -0.142 4.198 4.340 -0.000 0.000 0.237 36 R C 2.453 178.762 176.300 0.015 0.000 1.137 36 R CA 1.732 57.848 56.100 0.027 0.000 0.951 36 R CB -0.489 29.823 30.300 0.021 0.000 0.851 36 R HN 0.260 nan 8.270 nan 0.000 0.434 37 L N 0.093 121.323 121.223 0.013 0.000 1.956 37 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 37 L C 2.716 179.578 176.870 -0.013 0.000 1.073 37 L CA 1.625 56.461 54.840 -0.006 0.000 0.762 37 L CB -0.782 41.269 42.059 -0.014 0.000 0.889 37 L HN 0.279 nan 8.230 nan 0.000 0.433 38 A N -0.543 122.269 122.820 -0.013 0.000 1.958 38 A HA -0.243 4.077 4.320 -0.000 0.000 0.221 38 A C 2.367 179.942 177.584 -0.016 0.000 1.178 38 A CA 1.653 53.675 52.037 -0.025 0.000 0.642 38 A CB -0.520 18.458 19.000 -0.037 0.000 0.816 38 A HN 0.310 nan 8.150 nan 0.000 0.453 39 R N -0.748 119.751 120.500 -0.002 0.000 2.073 39 R HA -0.113 4.227 4.340 -0.000 0.000 0.234 39 R C 2.329 178.626 176.300 -0.005 0.000 1.134 39 R CA 1.668 57.768 56.100 0.000 0.000 0.952 39 R CB -0.669 29.636 30.300 0.009 0.000 0.850 39 R HN 0.692 nan 8.270 nan 0.000 0.433 40 R N 0.266 120.763 120.500 -0.006 0.000 2.241 40 R HA -0.078 4.262 4.340 -0.000 0.000 0.224 40 R C 1.580 177.871 176.300 -0.015 0.000 1.101 40 R CA 1.447 57.542 56.100 -0.009 0.000 0.995 40 R CB -0.285 30.009 30.300 -0.009 0.000 0.870 40 R HN 0.253 nan 8.270 nan 0.000 0.463 41 G N -1.292 107.497 108.800 -0.019 0.000 3.233 41 G HA2 0.203 4.163 3.960 -0.000 0.000 0.227 41 G HA3 0.203 4.163 3.960 -0.000 0.000 0.227 41 G C 0.729 175.616 174.900 -0.021 0.000 1.175 41 G CA 0.175 45.260 45.100 -0.025 0.000 0.781 41 G HN 0.470 nan 8.290 nan 0.000 0.542 42 G N -0.829 107.961 108.800 -0.016 0.000 2.148 42 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 42 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 42 G C 0.276 175.168 174.900 -0.015 0.000 0.981 42 G CA 0.173 45.265 45.100 -0.014 0.000 0.670 42 G HN 0.734 nan 8.290 nan 0.000 0.528 43 V N 0.475 120.378 119.914 -0.017 0.000 2.530 43 V HA 0.362 4.482 4.120 -0.000 0.000 0.282 43 V C 1.509 177.596 176.094 -0.012 0.000 1.048 43 V CA 0.934 63.222 62.300 -0.020 0.000 0.997 43 V CB 1.547 33.351 31.823 -0.032 0.000 0.987 43 V HN 0.391 nan 8.190 nan 0.000 0.477 44 K N 3.526 123.919 120.400 -0.011 0.000 2.190 44 K HA 0.201 4.521 4.320 -0.000 0.000 0.202 44 K C 0.873 177.473 176.600 0.000 0.000 1.045 44 K CA 0.267 56.552 56.287 -0.004 0.000 0.976 44 K CB 0.346 32.843 32.500 -0.004 0.000 0.849 44 K HN 0.495 nan 8.250 nan 0.000 0.468 45 R N 0.354 120.850 120.500 -0.006 0.000 2.856 45 R HA 0.517 4.857 4.340 -0.000 0.000 0.258 45 R C -0.608 175.680 176.300 -0.020 0.000 1.066 45 R CA -0.662 55.436 56.100 -0.003 0.000 1.045 45 R CB 1.347 31.645 30.300 -0.004 0.000 1.178 45 R HN 0.121 nan 8.270 nan 0.000 0.499 46 I N 0.294 120.855 120.570 -0.016 0.000 2.611 46 I HA 0.053 4.223 4.170 -0.000 0.000 0.287 46 I C 0.162 176.241 176.117 -0.065 0.000 1.184 46 I CA -0.582 60.672 61.300 -0.077 0.000 1.054 46 I CB 2.082 40.008 38.000 -0.124 0.000 1.257 46 I HN 0.496 nan 8.210 nan 0.000 0.435 47 S N 3.577 119.224 115.700 -0.088 0.000 2.559 47 S HA 0.074 4.544 4.470 -0.000 0.000 0.282 47 S C 1.473 176.052 174.600 -0.034 0.000 1.336 47 S CA 0.800 58.971 58.200 -0.048 0.000 1.037 47 S CB 1.162 64.327 63.200 -0.058 0.000 0.853 47 S HN 0.849 nan 8.310 nan 0.000 0.523 48 G N 2.952 111.794 108.800 0.070 0.000 2.422 48 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.218 48 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.218 48 G C 1.247 176.259 174.900 0.186 0.000 1.140 48 G CA 0.609 45.834 45.100 0.208 0.000 0.775 48 G HN 0.718 nan 8.290 nan 0.000 0.545 49 L N 0.684 121.941 121.223 0.057 0.000 2.362 49 L HA -0.012 4.328 4.340 -0.000 0.000 0.219 49 L C 2.582 179.433 176.870 -0.031 0.000 1.134 49 L CA -0.123 54.736 54.840 0.031 0.000 0.807 49 L CB -0.305 41.759 42.059 0.008 0.000 0.927 49 L HN 0.104 nan 8.230 nan 0.000 0.447 50 I N -0.415 120.056 120.570 -0.165 0.000 2.163 50 I HA -0.325 3.845 4.170 -0.000 0.000 0.243 50 I C 2.562 178.533 176.117 -0.243 0.000 1.085 50 I CA 1.866 63.001 61.300 -0.275 0.000 1.347 50 I CB -1.071 36.643 38.000 -0.475 0.000 1.044 50 I HN 0.196 nan 8.210 nan 0.000 0.408 51 Y N 1.266 121.562 120.300 -0.006 0.000 2.014 51 Y HA -0.271 4.279 4.550 0.000 0.000 0.272 51 Y C 2.722 178.619 175.900 -0.004 0.000 1.164 51 Y CA 1.658 59.755 58.100 -0.006 0.000 1.114 51 Y CB -0.987 37.470 38.460 -0.004 0.000 0.961 51 Y HN 0.179 nan 8.280 nan 0.000 0.489 52 E N 0.065 120.357 120.200 0.152 0.000 2.077 52 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 52 E C 2.168 178.794 176.600 0.042 0.000 0.989 52 E CA 1.303 57.752 56.400 0.083 0.000 0.800 52 E CB -0.237 29.503 29.700 0.065 0.000 0.746 52 E HN 0.449 nan 8.360 nan 0.000 0.452 53 E N 0.277 120.487 120.200 0.016 0.000 2.038 53 E HA -0.140 4.210 4.350 -0.000 0.000 0.195 53 E C 1.996 178.591 176.600 -0.009 0.000 1.000 53 E CA 2.130 58.526 56.400 -0.006 0.000 0.803 53 E CB -0.436 29.246 29.700 -0.030 0.000 0.750 53 E HN 0.136 nan 8.360 nan 0.000 0.448 54 T N 0.302 114.842 114.554 -0.023 0.000 2.684 54 T HA -0.206 4.144 4.350 -0.000 0.000 0.267 54 T C 1.920 176.623 174.700 0.004 0.000 1.036 54 T CA 1.560 63.646 62.100 -0.023 0.000 1.148 54 T CB -0.373 68.475 68.868 -0.034 0.000 0.863 54 T HN 0.181 nan 8.240 nan 0.000 0.436 55 R N 0.571 121.087 120.500 0.026 0.000 2.103 55 R HA -0.133 4.207 4.340 -0.000 0.000 0.242 55 R C 2.685 179.004 176.300 0.031 0.000 1.142 55 R CA 1.777 57.899 56.100 0.036 0.000 0.960 55 R CB -0.736 29.593 30.300 0.049 0.000 0.858 55 R HN 0.484 nan 8.270 nan 0.000 0.439 56 G N -0.400 108.415 108.800 0.026 0.000 2.414 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.215 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.215 56 G C 1.409 176.329 174.900 0.034 0.000 1.188 56 G CA 0.840 45.956 45.100 0.027 0.000 0.783 56 G HN 0.222 nan 8.290 nan 0.000 0.537 57 V N 1.032 120.962 119.914 0.026 0.000 2.282 57 V HA -0.195 3.925 4.120 -0.000 0.000 0.249 57 V C 2.733 178.866 176.094 0.066 0.000 1.057 57 V CA 1.843 64.165 62.300 0.035 0.000 1.032 57 V CB -0.602 31.224 31.823 0.005 0.000 0.645 57 V HN 0.362 nan 8.190 nan 0.000 0.447 58 L N 0.252 121.500 121.223 0.042 0.000 2.127 58 L HA -0.189 4.151 4.340 -0.000 0.000 0.211 58 L C 2.356 179.303 176.870 0.129 0.000 1.089 58 L CA 2.175 57.055 54.840 0.067 0.000 0.757 58 L CB -0.838 41.236 42.059 0.025 0.000 0.899 58 L HN 0.293 nan 8.230 nan 0.000 0.434 59 K N -1.008 119.444 120.400 0.087 0.000 1.985 59 K HA -0.140 4.180 4.320 -0.000 0.000 0.210 59 K C 1.941 178.591 176.600 0.083 0.000 1.047 59 K CA 1.959 58.291 56.287 0.075 0.000 0.932 59 K CB -0.230 32.299 32.500 0.048 0.000 0.716 59 K HN 0.266 nan 8.250 nan 0.000 0.439 60 V N 1.389 121.352 119.914 0.082 0.000 2.332 60 V HA -0.258 3.862 4.120 -0.000 0.000 0.248 60 V C 2.096 178.244 176.094 0.091 0.000 1.055 60 V CA 2.008 64.349 62.300 0.068 0.000 1.038 60 V CB -0.624 31.237 31.823 0.063 0.000 0.651 60 V HN 0.343 nan 8.190 nan 0.000 0.450 61 F N 0.462 120.410 119.950 -0.004 0.000 2.043 61 F HA -0.240 4.287 4.527 -0.000 0.000 0.297 61 F C 2.084 177.881 175.800 -0.004 0.000 1.121 61 F CA 1.990 59.988 58.000 -0.005 0.000 1.199 61 F CB -0.343 38.653 39.000 -0.006 0.000 0.968 61 F HN 0.031 nan 8.300 nan 0.000 0.478 62 L N -0.097 121.204 121.223 0.129 0.000 2.083 62 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 62 L C 2.358 179.190 176.870 -0.064 0.000 1.083 62 L CA 1.615 56.459 54.840 0.007 0.000 0.752 62 L CB -0.863 41.252 42.059 0.093 0.000 0.899 62 L HN 0.194 nan 8.230 nan 0.000 0.433 63 E N 0.160 120.342 120.200 -0.030 0.000 2.070 63 E HA -0.230 4.120 4.350 -0.000 0.000 0.197 63 E C 1.988 178.540 176.600 -0.080 0.000 1.004 63 E CA 1.444 57.821 56.400 -0.039 0.000 0.805 63 E CB -0.123 29.566 29.700 -0.017 0.000 0.744 63 E HN 0.471 nan 8.360 nan 0.000 0.451 64 N N 0.375 119.003 118.700 -0.120 0.000 2.106 64 N HA -0.139 4.601 4.740 -0.000 0.000 0.188 64 N C 1.997 177.399 175.510 -0.181 0.000 1.029 64 N CA 1.278 54.240 53.050 -0.146 0.000 0.848 64 N CB -0.435 37.955 38.487 -0.162 0.000 1.007 64 N HN 0.141 nan 8.380 nan 0.000 0.423 65 V N 0.788 120.533 119.914 -0.281 0.000 2.407 65 V HA -0.006 4.114 4.120 -0.000 0.000 0.245 65 V C 1.998 178.021 176.094 -0.118 0.000 1.041 65 V CA 0.898 63.056 62.300 -0.237 0.000 1.040 65 V CB -0.290 31.300 31.823 -0.388 0.000 0.671 65 V HN 0.131 nan 8.190 nan 0.000 0.455 66 I N 0.248 120.757 120.570 -0.101 0.000 2.252 66 I HA -0.175 3.995 4.170 -0.000 0.000 0.245 66 I C 2.848 178.940 176.117 -0.041 0.000 1.102 66 I CA 1.971 63.243 61.300 -0.047 0.000 1.385 66 I CB -0.484 37.497 38.000 -0.031 0.000 1.064 66 I HN 0.328 nan 8.210 nan 0.000 0.414 67 R N 1.060 121.525 120.500 -0.058 0.000 2.096 67 R HA -0.235 4.105 4.340 -0.000 0.000 0.240 67 R C 1.810 178.065 176.300 -0.075 0.000 1.139 67 R CA 2.326 58.391 56.100 -0.059 0.000 0.952 67 R CB -0.256 30.006 30.300 -0.063 0.000 0.854 67 R HN 0.305 nan 8.270 nan 0.000 0.436 68 D N 0.095 120.444 120.400 -0.085 0.000 2.117 68 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 68 D C 1.782 178.034 176.300 -0.080 0.000 0.982 68 D CA 1.407 55.331 54.000 -0.127 0.000 0.828 68 D CB -0.337 40.412 40.800 -0.085 0.000 0.967 68 D HN 0.391 nan 8.370 nan 0.000 0.464 69 A N 0.728 123.568 122.820 0.034 0.000 1.865 69 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 69 A C 2.543 180.179 177.584 0.087 0.000 1.191 69 A CA 1.514 53.629 52.037 0.129 0.000 0.623 69 A CB -0.961 18.084 19.000 0.075 0.000 0.826 69 A HN 0.154 nan 8.150 nan 0.000 0.444 70 V N -0.269 119.657 119.914 0.020 0.000 2.392 70 V HA -0.232 3.888 4.120 -0.000 0.000 0.249 70 V C 2.737 178.826 176.094 -0.009 0.000 1.059 70 V CA 2.474 64.780 62.300 0.010 0.000 1.051 70 V CB -1.042 30.777 31.823 -0.007 0.000 0.658 70 V HN 0.649 nan 8.190 nan 0.000 0.455 71 T N -1.246 113.264 114.554 -0.074 0.000 2.788 71 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 71 T C 1.630 176.253 174.700 -0.128 0.000 1.044 71 T CA 1.738 63.757 62.100 -0.136 0.000 1.139 71 T CB -0.306 68.411 68.868 -0.251 0.000 0.867 71 T HN 0.549 nan 8.240 nan 0.000 0.454 72 Y N 1.289 121.590 120.300 0.001 0.000 2.109 72 Y HA -0.156 4.394 4.550 -0.000 0.000 0.285 72 Y C 3.104 179.012 175.900 0.013 0.000 1.131 72 Y CA 1.099 59.194 58.100 -0.008 0.000 1.121 72 Y CB -0.743 37.680 38.460 -0.062 0.000 0.987 72 Y HN 0.102 nan 8.280 nan 0.000 0.495 73 T N -0.144 114.505 114.554 0.159 0.000 2.653 73 T HA -0.319 4.031 4.350 -0.000 0.000 0.268 73 T C 1.589 176.325 174.700 0.060 0.000 1.035 73 T CA 1.934 64.084 62.100 0.083 0.000 1.154 73 T CB -0.386 68.515 68.868 0.054 0.000 0.862 73 T HN 0.342 nan 8.240 nan 0.000 0.441 74 E N 0.405 120.635 120.200 0.050 0.000 2.000 74 E HA -0.223 4.127 4.350 -0.000 0.000 0.199 74 E C 1.985 178.608 176.600 0.038 0.000 1.011 74 E CA 1.822 58.240 56.400 0.029 0.000 0.836 74 E CB -0.459 29.250 29.700 0.015 0.000 0.778 74 E HN 0.660 nan 8.360 nan 0.000 0.462 75 H N -0.659 118.406 119.070 -0.008 0.000 2.444 75 H HA -0.201 4.355 4.556 0.000 0.000 0.294 75 H C 1.407 176.742 175.328 0.012 0.000 1.125 75 H CA 2.033 58.082 56.048 0.002 0.000 1.230 75 H CB -0.275 29.496 29.762 0.015 0.000 1.361 75 H HN 0.254 nan 8.280 nan 0.000 0.508 76 A N 0.042 122.879 122.820 0.029 0.000 2.238 76 A HA 0.089 4.409 4.320 -0.000 0.000 0.208 76 A C 0.607 178.159 177.584 -0.054 0.000 1.177 76 A CA 0.460 52.489 52.037 -0.014 0.000 0.804 76 A CB -0.182 18.840 19.000 0.038 0.000 0.823 76 A HN 0.539 nan 8.150 nan 0.000 0.482 77 K N -0.560 119.802 120.400 -0.063 0.000 3.619 77 K HA -0.166 4.154 4.320 -0.000 0.000 0.275 77 K C -0.337 176.247 176.600 -0.026 0.000 0.993 77 K CA 0.789 57.045 56.287 -0.051 0.000 0.787 77 K CB -1.072 31.388 32.500 -0.068 0.000 1.431 77 K HN 0.668 nan 8.250 nan 0.000 0.451 78 R N 0.073 120.566 120.500 -0.011 0.000 2.855 78 R HA 0.385 4.725 4.340 -0.000 0.000 0.266 78 R C 0.291 176.592 176.300 0.002 0.000 1.034 78 R CA -1.067 55.031 56.100 -0.003 0.000 0.944 78 R CB 1.095 31.398 30.300 0.005 0.000 1.219 78 R HN -0.070 nan 8.270 nan 0.000 0.474 79 K N 0.540 120.942 120.400 0.004 0.000 2.469 79 K HA 0.211 4.531 4.320 -0.000 0.000 0.204 79 K C -0.741 175.865 176.600 0.010 0.000 1.047 79 K CA 0.281 56.571 56.287 0.005 0.000 1.072 79 K CB 1.549 34.051 32.500 0.003 0.000 0.863 79 K HN 0.511 nan 8.250 nan 0.000 0.530 80 T N 1.020 115.582 114.554 0.013 0.000 2.864 80 T HA 0.261 4.611 4.350 -0.000 0.000 0.299 80 T C -0.240 174.474 174.700 0.024 0.000 1.011 80 T CA -0.420 61.690 62.100 0.018 0.000 0.975 80 T CB 2.322 71.200 68.868 0.017 0.000 0.962 80 T HN -0.281 nan 8.240 nan 0.000 0.448 81 V N 5.416 125.346 119.914 0.027 0.000 2.446 81 V HA 0.216 4.336 4.120 -0.000 0.000 0.276 81 V C 1.224 177.341 176.094 0.038 0.000 1.030 81 V CA -0.093 62.227 62.300 0.034 0.000 1.033 81 V CB 0.019 31.861 31.823 0.031 0.000 0.993 81 V HN 1.062 nan 8.190 nan 0.000 0.477 82 T N 2.701 117.280 114.554 0.041 0.000 2.902 82 T HA 0.588 4.938 4.350 -0.000 0.000 0.280 82 T C 1.370 176.111 174.700 0.067 0.000 0.992 82 T CA -0.114 62.016 62.100 0.050 0.000 1.015 82 T CB 1.787 70.678 68.868 0.040 0.000 1.044 82 T HN 0.633 nan 8.240 nan 0.000 0.520 83 A N 1.710 124.586 122.820 0.093 0.000 1.917 83 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 83 A C 2.383 180.042 177.584 0.125 0.000 1.182 83 A CA 1.675 53.782 52.037 0.117 0.000 0.633 83 A CB -0.937 18.200 19.000 0.228 0.000 0.819 83 A HN 0.796 nan 8.150 nan 0.000 0.448 84 M N 0.057 119.746 119.600 0.149 0.000 2.065 84 M HA -0.161 4.319 4.480 -0.000 0.000 0.259 84 M C 1.656 178.097 176.300 0.235 0.000 1.069 84 M CA 1.612 57.054 55.300 0.237 0.000 1.110 84 M CB -1.758 30.968 32.600 0.210 0.000 1.328 84 M HN 0.421 nan 8.290 nan 0.000 0.405 85 D N 0.144 120.590 120.400 0.077 0.000 2.157 85 D HA -0.162 4.478 4.640 -0.000 0.000 0.191 85 D C 2.196 178.594 176.300 0.163 0.000 1.004 85 D CA 1.453 55.503 54.000 0.083 0.000 0.854 85 D CB -0.333 40.524 40.800 0.095 0.000 0.936 85 D HN 0.207 nan 8.370 nan 0.000 0.446 86 V N 0.922 120.901 119.914 0.108 0.000 2.270 86 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 86 V C 2.767 178.906 176.094 0.076 0.000 1.043 86 V CA 1.056 63.394 62.300 0.063 0.000 1.014 86 V CB -0.495 31.319 31.823 -0.015 0.000 0.645 86 V HN 0.042 nan 8.190 nan 0.000 0.447 87 V N -0.872 119.096 119.914 0.089 0.000 2.282 87 V HA -0.350 3.770 4.120 -0.000 0.000 0.249 87 V C 2.161 178.263 176.094 0.014 0.000 1.057 87 V CA 2.420 64.752 62.300 0.052 0.000 1.032 87 V CB -0.908 30.945 31.823 0.051 0.000 0.645 87 V HN 0.551 nan 8.190 nan 0.000 0.447 88 Y N 0.310 120.573 120.300 -0.060 0.000 2.200 88 Y HA -0.135 4.415 4.550 -0.000 0.000 0.290 88 Y C 2.550 178.481 175.900 0.050 0.000 1.137 88 Y CA 1.364 59.395 58.100 -0.115 0.000 1.163 88 Y CB -0.657 37.513 38.460 -0.483 0.000 0.988 88 Y HN 0.192 nan 8.280 nan 0.000 0.518 89 A N 0.160 123.157 122.820 0.294 0.000 1.877 89 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 89 A C 2.223 179.863 177.584 0.093 0.000 1.186 89 A CA 1.580 53.764 52.037 0.245 0.000 0.620 89 A CB -1.091 18.012 19.000 0.170 0.000 0.822 89 A HN 0.474 nan 8.150 nan 0.000 0.443 90 L N -0.922 120.330 121.223 0.048 0.000 1.994 90 L HA -0.236 4.104 4.340 -0.000 0.000 0.208 90 L C 2.617 179.497 176.870 0.018 0.000 1.071 90 L CA 2.048 56.893 54.840 0.009 0.000 0.745 90 L CB -0.436 41.630 42.059 0.013 0.000 0.892 90 L HN 0.459 nan 8.230 nan 0.000 0.431 91 K N 0.874 121.281 120.400 0.012 0.000 2.000 91 K HA -0.261 4.059 4.320 -0.000 0.000 0.218 91 K C 2.110 178.722 176.600 0.020 0.000 1.053 91 K CA 2.182 58.467 56.287 -0.003 0.000 0.946 91 K CB -0.230 32.233 32.500 -0.061 0.000 0.723 91 K HN 0.282 nan 8.250 nan 0.000 0.446 92 R N 0.246 120.778 120.500 0.053 0.000 2.341 92 R HA -0.116 4.224 4.340 -0.000 0.000 0.213 92 R C 1.218 177.536 176.300 0.030 0.000 1.082 92 R CA 1.340 57.475 56.100 0.058 0.000 1.017 92 R CB -0.204 30.162 30.300 0.109 0.000 0.860 92 R HN 0.387 nan 8.270 nan 0.000 0.473 93 Q N 0.125 119.935 119.800 0.016 0.000 2.319 93 Q HA 0.132 4.472 4.340 -0.000 0.000 0.202 93 Q C 0.715 176.722 176.000 0.012 0.000 0.896 93 Q CA 0.549 56.350 55.803 -0.003 0.000 0.942 93 Q CB 1.264 29.976 28.738 -0.044 0.000 1.083 93 Q HN 0.719 nan 8.270 nan 0.000 0.510 94 G N 2.225 111.034 108.800 0.016 0.000 2.195 94 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.246 94 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.246 94 G C 0.419 175.329 174.900 0.017 0.000 0.984 94 G CA -0.159 44.950 45.100 0.016 0.000 0.633 94 G HN 0.326 nan 8.290 nan 0.000 0.525 95 R N 1.541 122.058 120.500 0.027 0.000 4.306 95 R HA 0.346 4.686 4.340 -0.000 0.000 0.266 95 R C 0.076 176.384 176.300 0.013 0.000 1.624 95 R CA -0.027 56.093 56.100 0.035 0.000 1.487 95 R CB -0.102 30.255 30.300 0.096 0.000 1.441 95 R HN 0.220 nan 8.270 nan 0.000 0.750 96 T N 2.300 116.848 114.554 -0.009 0.000 2.867 96 T HA -0.028 4.322 4.350 -0.000 0.000 0.290 96 T C -0.103 174.574 174.700 -0.039 0.000 1.025 96 T CA 0.570 62.664 62.100 -0.009 0.000 1.146 96 T CB 0.187 69.048 68.868 -0.011 0.000 1.024 96 T HN 0.204 nan 8.240 nan 0.000 0.519 97 L N 5.023 126.274 121.223 0.047 0.000 2.386 97 L HA 0.619 4.958 4.340 -0.000 0.000 0.271 97 L C -1.583 175.488 176.870 0.334 0.000 0.993 97 L CA -0.858 54.034 54.840 0.087 0.000 0.819 97 L CB 1.209 43.313 42.059 0.075 0.000 1.294 97 L HN 0.424 nan 8.230 nan 0.000 0.414 98 Y N 2.819 123.185 120.300 0.110 0.000 2.534 98 Y HA 0.653 5.203 4.550 -0.000 0.000 0.329 98 Y C 1.294 177.300 175.900 0.176 0.000 1.154 98 Y CA -1.224 56.941 58.100 0.109 0.000 1.192 98 Y CB 1.796 40.289 38.460 0.055 0.000 1.275 98 Y HN 0.796 nan 8.280 nan 0.000 0.491 99 G N 0.510 109.445 108.800 0.224 0.000 2.132 99 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.234 99 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.234 99 G C -0.164 174.580 174.900 -0.261 0.000 0.989 99 G CA 0.102 45.197 45.100 -0.008 0.000 0.676 99 G HN 0.490 nan 8.290 nan 0.000 0.522 100 F N -0.263 119.716 119.950 0.048 0.000 2.901 100 F HA 0.397 4.924 4.527 -0.000 0.000 0.329 100 F C 1.909 177.728 175.800 0.032 0.000 1.185 100 F CA 0.234 58.260 58.000 0.042 0.000 1.114 100 F CB 0.693 39.727 39.000 0.056 0.000 1.199 100 F HN 0.161 nan 8.300 nan 0.000 0.513 101 G N 0.232 109.106 108.800 0.123 0.000 2.920 101 G HA2 0.257 4.217 3.960 -0.000 0.000 0.208 101 G HA3 0.257 4.217 3.960 -0.000 0.000 0.208 101 G C 1.049 175.973 174.900 0.041 0.000 1.159 101 G CA 0.416 45.557 45.100 0.069 0.000 0.784 101 G HN 0.383 nan 8.290 nan 0.000 0.535 102 G N 0.000 108.813 108.800 0.021 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 45.100 45.100 -0.001 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925