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 3b6g_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 40.801 40.800 0.003 0.000 0.688 25 N N 0.337 119.042 118.700 0.009 0.000 3.070 25 N HA -0.298 4.442 4.740 -0.000 0.000 0.180 25 N C 1.227 176.745 175.510 0.014 0.000 0.295 25 N CA 2.205 55.261 53.050 0.012 0.000 1.944 25 N CB -1.419 37.075 38.487 0.013 0.000 1.313 25 N HN 0.336 nan 8.380 nan 0.000 0.398 26 I N 2.585 123.164 120.570 0.015 0.000 2.676 26 I HA -0.086 4.084 4.170 -0.000 0.000 0.259 26 I C 1.887 178.015 176.117 0.018 0.000 1.194 26 I CA 1.599 62.910 61.300 0.018 0.000 1.473 26 I CB -0.214 37.798 38.000 0.021 0.000 1.096 26 I HN 0.236 nan 8.210 nan 0.000 0.443 27 Q N 0.036 119.844 119.800 0.013 0.000 2.425 27 Q HA 0.200 4.540 4.340 -0.000 0.000 0.204 27 Q C 2.081 178.085 176.000 0.006 0.000 0.933 27 Q CA 0.844 56.653 55.803 0.010 0.000 0.939 27 Q CB -0.350 28.392 28.738 0.006 0.000 1.044 27 Q HN 0.575 nan 8.270 nan 0.000 0.513 28 G N 0.639 109.444 108.800 0.008 0.000 2.471 28 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.219 28 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.219 28 G C 0.778 175.682 174.900 0.007 0.000 1.125 28 G CA -0.014 45.090 45.100 0.006 0.000 0.775 28 G HN 0.173 nan 8.290 nan 0.000 0.548 29 I N 2.844 123.421 120.570 0.011 0.000 2.396 29 I HA 0.177 4.347 4.170 -0.000 0.000 0.289 29 I C 0.700 176.826 176.117 0.016 0.000 1.056 29 I CA -0.419 60.889 61.300 0.014 0.000 1.365 29 I CB 0.028 38.038 38.000 0.017 0.000 1.407 29 I HN -0.020 nan 8.210 nan 0.000 0.509 30 T N 2.293 116.854 114.554 0.012 0.000 2.909 30 T HA 0.258 4.608 4.350 -0.000 0.000 0.286 30 T C 1.079 175.785 174.700 0.009 0.000 1.002 30 T CA -0.856 61.243 62.100 -0.002 0.000 1.074 30 T CB 2.077 70.938 68.868 -0.012 0.000 0.984 30 T HN 0.702 nan 8.240 nan 0.000 0.495 31 K N 2.125 122.496 120.400 -0.048 0.000 2.074 31 K HA -0.100 4.219 4.320 -0.000 0.000 0.209 31 K C -0.694 175.892 176.600 -0.023 0.000 1.048 31 K CA 1.537 57.747 56.287 -0.128 0.000 0.926 31 K CB -1.089 31.118 32.500 -0.487 0.000 0.713 31 K HN 0.499 nan 8.250 nan 0.000 0.444 32 P HA -0.092 nan 4.420 nan 0.000 0.219 32 P C 1.065 178.389 177.300 0.041 0.000 1.150 32 P CA 1.766 64.873 63.100 0.011 0.000 0.814 32 P CB -0.019 31.673 31.700 -0.013 0.000 0.787 33 A N 0.280 123.119 122.820 0.031 0.000 1.902 33 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 33 A C 2.364 179.975 177.584 0.045 0.000 1.181 33 A CA 1.358 53.413 52.037 0.029 0.000 0.623 33 A CB -1.596 17.415 19.000 0.018 0.000 0.818 33 A HN 0.107 nan 8.150 nan 0.000 0.443 34 I N -0.835 119.785 120.570 0.084 0.000 2.163 34 I HA -0.285 3.885 4.170 -0.000 0.000 0.243 34 I C 2.713 178.888 176.117 0.096 0.000 1.085 34 I CA 1.856 63.217 61.300 0.102 0.000 1.347 34 I CB -0.311 37.811 38.000 0.204 0.000 1.044 34 I HN 0.410 nan 8.210 nan 0.000 0.408 35 R N 1.150 121.748 120.500 0.162 0.000 2.096 35 R HA -0.152 4.188 4.340 -0.000 0.000 0.235 35 R C 2.422 178.755 176.300 0.056 0.000 1.127 35 R CA 1.325 57.501 56.100 0.126 0.000 0.968 35 R CB -0.097 30.300 30.300 0.162 0.000 0.861 35 R HN 0.288 nan 8.270 nan 0.000 0.440 36 R N 0.160 120.686 120.500 0.043 0.000 2.066 36 R HA -0.062 4.278 4.340 -0.000 0.000 0.232 36 R C 2.408 178.713 176.300 0.008 0.000 1.131 36 R CA 1.330 57.443 56.100 0.021 0.000 0.955 36 R CB -0.341 29.969 30.300 0.016 0.000 0.851 36 R HN 0.271 nan 8.270 nan 0.000 0.432 37 L N 0.166 121.392 121.223 0.004 0.000 2.141 37 L HA -0.120 4.220 4.340 -0.000 0.000 0.209 37 L C 2.515 179.373 176.870 -0.020 0.000 1.094 37 L CA 0.949 55.781 54.840 -0.013 0.000 0.763 37 L CB -0.321 41.724 42.059 -0.024 0.000 0.908 37 L HN 0.245 nan 8.230 nan 0.000 0.437 38 A N -0.550 122.261 122.820 -0.015 0.000 1.930 38 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 38 A C 2.304 179.877 177.584 -0.018 0.000 1.176 38 A CA 0.746 52.767 52.037 -0.027 0.000 0.632 38 A CB -0.261 18.716 19.000 -0.039 0.000 0.819 38 A HN 0.206 nan 8.150 nan 0.000 0.445 39 R N -0.291 120.206 120.500 -0.006 0.000 2.091 39 R HA -0.117 4.223 4.340 -0.000 0.000 0.238 39 R C 2.243 178.539 176.300 -0.007 0.000 1.136 39 R CA 1.539 57.637 56.100 -0.003 0.000 0.959 39 R CB -0.634 29.669 30.300 0.005 0.000 0.856 39 R HN 0.622 nan 8.270 nan 0.000 0.437 40 R N 0.320 120.815 120.500 -0.009 0.000 2.152 40 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 40 R C 2.067 178.358 176.300 -0.015 0.000 1.117 40 R CA 1.401 57.495 56.100 -0.011 0.000 0.981 40 R CB -0.353 29.939 30.300 -0.013 0.000 0.870 40 R HN 0.298 nan 8.270 nan 0.000 0.451 41 G N -0.727 108.061 108.800 -0.020 0.000 2.484 41 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.218 41 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.218 41 G C 0.697 175.586 174.900 -0.018 0.000 1.130 41 G CA 0.569 45.655 45.100 -0.023 0.000 0.784 41 G HN 0.549 nan 8.290 nan 0.000 0.543 42 G N -1.366 107.425 108.800 -0.015 0.000 2.526 42 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.225 42 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.225 42 G C -0.399 174.493 174.900 -0.014 0.000 1.120 42 G CA -0.231 44.861 45.100 -0.012 0.000 0.904 42 G HN 0.785 nan 8.290 nan 0.000 0.498 43 V N 0.890 120.795 119.914 -0.015 0.000 2.448 43 V HA 0.503 4.623 4.120 -0.000 0.000 0.295 43 V C 1.314 177.402 176.094 -0.010 0.000 1.025 43 V CA 0.007 62.296 62.300 -0.018 0.000 0.859 43 V CB 1.712 33.517 31.823 -0.029 0.000 0.988 43 V HN 0.441 nan 8.190 nan 0.000 0.431 44 K N 3.803 124.198 120.400 -0.009 0.000 2.056 44 K HA 0.194 4.514 4.320 -0.000 0.000 0.205 44 K C 0.957 177.557 176.600 0.000 0.000 1.035 44 K CA 0.374 56.659 56.287 -0.002 0.000 0.955 44 K CB 0.295 32.794 32.500 -0.002 0.000 0.769 44 K HN 0.506 nan 8.250 nan 0.000 0.447 45 R N 1.381 121.878 120.500 -0.006 0.000 2.246 45 R HA 0.342 4.682 4.340 -0.000 0.000 0.332 45 R C -1.160 175.129 176.300 -0.018 0.000 0.974 45 R CA -0.249 55.849 56.100 -0.003 0.000 0.837 45 R CB 0.823 31.122 30.300 -0.002 0.000 1.145 45 R HN 0.168 nan 8.270 nan 0.000 0.467 46 I N 2.928 123.490 120.570 -0.014 0.000 2.330 46 I HA 0.141 4.311 4.170 -0.000 0.000 0.286 46 I C 0.536 176.619 176.117 -0.057 0.000 1.025 46 I CA -0.288 60.970 61.300 -0.071 0.000 1.197 46 I CB 1.707 39.647 38.000 -0.099 0.000 1.358 46 I HN 0.554 nan 8.210 nan 0.000 0.467 47 S N 3.883 119.535 115.700 -0.081 0.000 2.587 47 S HA 0.140 4.610 4.470 -0.000 0.000 0.260 47 S C 1.449 176.033 174.600 -0.027 0.000 1.353 47 S CA 0.392 58.570 58.200 -0.037 0.000 0.995 47 S CB 1.071 64.246 63.200 -0.042 0.000 0.912 47 S HN 0.807 nan 8.310 nan 0.000 0.568 48 G N 1.582 110.423 108.800 0.068 0.000 2.408 48 G HA2 -0.041 3.919 3.960 -0.000 0.000 0.215 48 G HA3 -0.041 3.919 3.960 -0.000 0.000 0.215 48 G C 1.340 176.352 174.900 0.185 0.000 1.156 48 G CA 0.388 45.604 45.100 0.193 0.000 0.793 48 G HN 0.623 nan 8.290 nan 0.000 0.535 49 L N 0.487 121.747 121.223 0.062 0.000 2.046 49 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 49 L C 2.716 179.584 176.870 -0.003 0.000 1.077 49 L CA 0.324 55.190 54.840 0.042 0.000 0.747 49 L CB -0.230 41.837 42.059 0.012 0.000 0.896 49 L HN 0.075 nan 8.230 nan 0.000 0.432 50 I N -0.286 120.213 120.570 -0.118 0.000 2.242 50 I HA -0.450 3.720 4.170 -0.000 0.000 0.242 50 I C 2.524 178.526 176.117 -0.193 0.000 0.998 50 I CA 2.206 63.368 61.300 -0.230 0.000 1.283 50 I CB -1.391 36.350 38.000 -0.431 0.000 0.985 50 I HN 0.273 nan 8.210 nan 0.000 0.415 51 Y N 0.616 120.912 120.300 -0.006 0.000 2.151 51 Y HA -0.228 4.322 4.550 -0.000 0.000 0.284 51 Y C 2.682 178.579 175.900 -0.005 0.000 1.166 51 Y CA 1.492 59.588 58.100 -0.006 0.000 1.163 51 Y CB -0.565 37.891 38.460 -0.006 0.000 0.974 51 Y HN 0.224 nan 8.280 nan 0.000 0.511 52 E N 0.198 120.479 120.200 0.136 0.000 2.028 52 E HA -0.177 4.173 4.350 -0.000 0.000 0.190 52 E C 2.187 178.810 176.600 0.038 0.000 0.984 52 E CA 1.053 57.498 56.400 0.075 0.000 0.800 52 E CB -0.335 29.402 29.700 0.061 0.000 0.758 52 E HN 0.417 nan 8.360 nan 0.000 0.448 53 E N 0.172 120.382 120.200 0.016 0.000 2.086 53 E HA -0.174 4.176 4.350 -0.000 0.000 0.200 53 E C 1.926 178.524 176.600 -0.004 0.000 1.012 53 E CA 2.258 58.657 56.400 -0.001 0.000 0.812 53 E CB -0.266 29.422 29.700 -0.020 0.000 0.743 53 E HN 0.181 nan 8.360 nan 0.000 0.453 54 T N 0.038 114.583 114.554 -0.015 0.000 2.746 54 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 54 T C 1.821 176.524 174.700 0.005 0.000 1.039 54 T CA 1.434 63.523 62.100 -0.017 0.000 1.142 54 T CB -0.251 68.597 68.868 -0.033 0.000 0.866 54 T HN 0.188 nan 8.240 nan 0.000 0.444 55 R N 0.582 121.096 120.500 0.025 0.000 2.152 55 R HA -0.006 4.334 4.340 -0.000 0.000 0.232 55 R C 2.834 179.150 176.300 0.027 0.000 1.117 55 R CA 1.097 57.215 56.100 0.030 0.000 0.981 55 R CB -0.570 29.755 30.300 0.042 0.000 0.870 55 R HN 0.470 nan 8.270 nan 0.000 0.451 56 G N 0.411 109.226 108.800 0.024 0.000 2.404 56 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.214 56 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.214 56 G C 1.428 176.347 174.900 0.031 0.000 1.189 56 G CA 0.471 45.586 45.100 0.025 0.000 0.789 56 G HN 0.108 nan 8.290 nan 0.000 0.533 57 V N 0.781 120.710 119.914 0.024 0.000 2.453 57 V HA -0.151 3.969 4.120 -0.000 0.000 0.252 57 V C 2.694 178.818 176.094 0.051 0.000 1.068 57 V CA 1.563 63.882 62.300 0.031 0.000 1.070 57 V CB -0.404 31.424 31.823 0.008 0.000 0.664 57 V HN 0.312 nan 8.190 nan 0.000 0.461 58 L N -0.025 121.216 121.223 0.030 0.000 2.109 58 L HA -0.069 4.271 4.340 -0.000 0.000 0.207 58 L C 2.299 179.223 176.870 0.090 0.000 1.086 58 L CA 1.928 56.785 54.840 0.028 0.000 0.760 58 L CB -0.773 41.284 42.059 -0.003 0.000 0.910 58 L HN 0.232 nan 8.230 nan 0.000 0.437 59 K N -1.317 119.127 120.400 0.073 0.000 2.062 59 K HA -0.084 4.236 4.320 -0.000 0.000 0.205 59 K C 1.926 178.578 176.600 0.087 0.000 1.051 59 K CA 1.288 57.619 56.287 0.073 0.000 0.941 59 K CB 0.023 32.550 32.500 0.046 0.000 0.719 59 K HN 0.215 nan 8.250 nan 0.000 0.440 60 V N 1.323 121.289 119.914 0.086 0.000 2.231 60 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 60 V C 2.029 178.182 176.094 0.097 0.000 1.054 60 V CA 2.215 64.560 62.300 0.075 0.000 1.015 60 V CB -0.649 31.215 31.823 0.070 0.000 0.638 60 V HN 0.335 nan 8.190 nan 0.000 0.444 61 F N 0.066 120.014 119.950 -0.005 0.000 2.063 61 F HA -0.267 4.260 4.527 0.000 0.000 0.298 61 F C 2.088 177.884 175.800 -0.006 0.000 1.109 61 F CA 2.055 60.051 58.000 -0.006 0.000 1.212 61 F CB -0.245 38.750 39.000 -0.009 0.000 0.973 61 F HN 0.016 nan 8.300 nan 0.000 0.480 62 L N 0.072 121.454 121.223 0.266 0.000 1.988 62 L HA -0.211 4.129 4.340 -0.000 0.000 0.207 62 L C 2.412 179.301 176.870 0.032 0.000 1.071 62 L CA 1.824 56.763 54.840 0.164 0.000 0.744 62 L CB -0.922 41.234 42.059 0.162 0.000 0.893 62 L HN 0.106 nan 8.230 nan 0.000 0.433 63 E N 0.031 120.248 120.200 0.029 0.000 2.108 63 E HA -0.292 4.058 4.350 -0.000 0.000 0.203 63 E C 1.973 178.552 176.600 -0.035 0.000 1.022 63 E CA 1.772 58.172 56.400 0.001 0.000 0.823 63 E CB -0.192 29.511 29.700 0.005 0.000 0.744 63 E HN 0.436 nan 8.360 nan 0.000 0.456 64 N N 0.014 118.673 118.700 -0.068 0.000 2.120 64 N HA -0.125 4.615 4.740 -0.000 0.000 0.188 64 N C 1.938 177.363 175.510 -0.142 0.000 1.024 64 N CA 1.019 54.002 53.050 -0.112 0.000 0.852 64 N CB -0.382 38.014 38.487 -0.151 0.000 1.003 64 N HN 0.024 nan 8.380 nan 0.000 0.424 65 V N 1.863 121.657 119.914 -0.201 0.000 2.244 65 V HA -0.165 3.955 4.120 -0.000 0.000 0.244 65 V C 2.289 178.346 176.094 -0.063 0.000 1.042 65 V CA 1.298 63.494 62.300 -0.174 0.000 1.006 65 V CB -0.537 31.151 31.823 -0.224 0.000 0.641 65 V HN 0.179 nan 8.190 nan 0.000 0.446 66 I N -0.127 120.422 120.570 -0.036 0.000 2.208 66 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 66 I C 2.726 178.841 176.117 -0.004 0.000 1.097 66 I CA 1.907 63.206 61.300 -0.002 0.000 1.363 66 I CB -0.594 37.411 38.000 0.008 0.000 1.051 66 I HN 0.228 nan 8.210 nan 0.000 0.413 67 R N 1.189 121.676 120.500 -0.023 0.000 2.112 67 R HA -0.259 4.080 4.340 -0.000 0.000 0.242 67 R C 1.923 178.192 176.300 -0.052 0.000 1.137 67 R CA 2.509 58.589 56.100 -0.034 0.000 0.944 67 R CB -0.318 29.957 30.300 -0.042 0.000 0.857 67 R HN 0.299 nan 8.270 nan 0.000 0.435 68 D N -0.131 120.234 120.400 -0.058 0.000 2.084 68 D HA -0.112 4.527 4.640 -0.000 0.000 0.194 68 D C 1.802 178.083 176.300 -0.033 0.000 0.990 68 D CA 1.656 55.600 54.000 -0.093 0.000 0.826 68 D CB -0.436 40.342 40.800 -0.036 0.000 0.971 68 D HN 0.421 nan 8.370 nan 0.000 0.453 69 A N 0.552 123.438 122.820 0.110 0.000 1.859 69 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 69 A C 2.557 180.248 177.584 0.178 0.000 1.198 69 A CA 1.798 53.973 52.037 0.230 0.000 0.629 69 A CB -1.008 18.062 19.000 0.116 0.000 0.830 69 A HN 0.159 nan 8.150 nan 0.000 0.446 70 V N 0.018 119.978 119.914 0.076 0.000 2.392 70 V HA -0.248 3.872 4.120 -0.000 0.000 0.249 70 V C 2.698 178.818 176.094 0.043 0.000 1.059 70 V CA 2.457 64.791 62.300 0.057 0.000 1.051 70 V CB -1.243 30.596 31.823 0.026 0.000 0.658 70 V HN 0.661 nan 8.190 nan 0.000 0.455 71 T N -1.216 113.323 114.554 -0.026 0.000 2.881 71 T HA -0.184 4.166 4.350 -0.000 0.000 0.270 71 T C 1.638 176.302 174.700 -0.061 0.000 1.068 71 T CA 1.597 63.644 62.100 -0.088 0.000 1.131 71 T CB -0.325 68.421 68.868 -0.204 0.000 0.871 71 T HN 0.554 nan 8.240 nan 0.000 0.479 72 Y N 1.419 121.758 120.300 0.064 0.000 2.184 72 Y HA -0.116 4.434 4.550 -0.000 0.000 0.290 72 Y C 3.067 179.037 175.900 0.117 0.000 1.129 72 Y CA 0.882 59.035 58.100 0.088 0.000 1.144 72 Y CB -0.738 37.795 38.460 0.122 0.000 0.995 72 Y HN 0.112 nan 8.280 nan 0.000 0.513 73 T N 0.241 114.949 114.554 0.256 0.000 2.597 73 T HA -0.275 4.075 4.350 -0.000 0.000 0.267 73 T C 1.488 176.271 174.700 0.138 0.000 1.053 73 T CA 2.035 64.235 62.100 0.166 0.000 1.165 73 T CB -0.481 68.454 68.868 0.112 0.000 0.863 73 T HN 0.406 nan 8.240 nan 0.000 0.427 74 E N -0.461 119.804 120.200 0.109 0.000 2.331 74 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 74 E C 1.967 178.615 176.600 0.081 0.000 1.008 74 E CA 0.960 57.403 56.400 0.072 0.000 0.843 74 E CB -0.147 29.580 29.700 0.044 0.000 0.761 74 E HN 0.632 nan 8.360 nan 0.000 0.507 75 H N 0.087 119.187 119.070 0.050 0.000 2.343 75 H HA 0.124 4.680 4.556 -0.000 0.000 0.303 75 H C 1.594 176.951 175.328 0.048 0.000 1.068 75 H CA 1.322 57.397 56.048 0.045 0.000 1.359 75 H CB 0.116 29.915 29.762 0.062 0.000 1.402 75 H HN 0.108 nan 8.280 nan 0.000 0.515 76 A N 0.738 123.675 122.820 0.196 0.000 2.265 76 A HA 0.082 4.402 4.320 -0.000 0.000 0.213 76 A C -0.012 177.605 177.584 0.055 0.000 1.255 76 A CA 0.018 52.130 52.037 0.125 0.000 0.862 76 A CB -0.587 18.504 19.000 0.151 0.000 0.852 76 A HN 0.510 nan 8.150 nan 0.000 0.484 77 K N -0.108 120.305 120.400 0.022 0.000 4.838 77 K HA -0.186 4.134 4.320 -0.000 0.000 0.300 77 K C -0.625 175.990 176.600 0.026 0.000 0.861 77 K CA 0.888 57.180 56.287 0.008 0.000 0.929 77 K CB -0.981 31.510 32.500 -0.015 0.000 1.772 77 K HN 0.705 nan 8.250 nan 0.000 0.422 78 R N 0.718 121.241 120.500 0.038 0.000 2.740 78 R HA 0.262 4.602 4.340 -0.000 0.000 0.273 78 R C 0.190 176.512 176.300 0.036 0.000 0.998 78 R CA -0.960 55.165 56.100 0.040 0.000 0.900 78 R CB 1.373 31.707 30.300 0.056 0.000 1.223 78 R HN 0.132 nan 8.270 nan 0.000 0.466 79 K N 0.727 121.145 120.400 0.030 0.000 2.493 79 K HA 0.191 4.510 4.320 -0.000 0.000 0.207 79 K C -0.613 176.005 176.600 0.029 0.000 1.033 79 K CA 0.265 56.568 56.287 0.027 0.000 1.161 79 K CB 1.082 33.594 32.500 0.020 0.000 0.873 79 K HN 0.428 nan 8.250 nan 0.000 0.491 80 T N 0.569 115.145 114.554 0.036 0.000 3.071 80 T HA 0.176 4.526 4.350 -0.000 0.000 0.311 80 T C -0.463 174.264 174.700 0.045 0.000 1.042 80 T CA -0.654 61.468 62.100 0.036 0.000 1.028 80 T CB 2.293 71.180 68.868 0.032 0.000 1.068 80 T HN -0.225 nan 8.240 nan 0.000 0.451 81 V N 4.433 124.372 119.914 0.042 0.000 2.405 81 V HA 0.287 4.407 4.120 -0.000 0.000 0.264 81 V C 1.191 177.306 176.094 0.035 0.000 1.048 81 V CA -0.563 61.765 62.300 0.046 0.000 0.966 81 V CB -0.045 31.802 31.823 0.040 0.000 1.015 81 V HN 1.078 nan 8.190 nan 0.000 0.477 82 T N 2.386 116.961 114.554 0.035 0.000 2.882 82 T HA 0.472 4.822 4.350 -0.000 0.000 0.287 82 T C 1.194 175.883 174.700 -0.018 0.000 1.014 82 T CA -0.089 62.021 62.100 0.016 0.000 1.049 82 T CB 1.516 70.395 68.868 0.018 0.000 1.001 82 T HN 0.751 nan 8.240 nan 0.000 0.525 83 A N 1.155 123.967 122.820 -0.014 0.000 2.255 83 A HA 0.117 4.437 4.320 -0.000 0.000 0.206 83 A C 1.816 179.321 177.584 -0.132 0.000 1.193 83 A CA 0.316 52.331 52.037 -0.037 0.000 0.794 83 A CB -0.786 18.268 19.000 0.090 0.000 0.794 83 A HN 0.745 nan 8.150 nan 0.000 0.481 84 M N -1.120 118.358 119.600 -0.204 0.000 2.657 84 M HA 0.054 4.534 4.480 -0.000 0.000 0.262 84 M C 0.972 176.890 176.300 -0.637 0.000 1.213 84 M CA 0.623 55.611 55.300 -0.521 0.000 1.182 84 M CB -1.090 31.220 32.600 -0.482 0.000 1.303 84 M HN 0.241 nan 8.290 nan 0.000 0.501 85 D N 0.781 121.053 120.400 -0.213 0.000 2.172 85 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 85 D C 2.184 178.455 176.300 -0.047 0.000 0.999 85 D CA 1.224 55.210 54.000 -0.022 0.000 0.856 85 D CB -0.061 40.802 40.800 0.106 0.000 0.934 85 D HN 0.116 nan 8.370 nan 0.000 0.453 86 V N 0.360 120.207 119.914 -0.111 0.000 2.323 86 V HA -0.177 3.943 4.120 -0.000 0.000 0.244 86 V C 2.616 178.626 176.094 -0.140 0.000 1.041 86 V CA 0.885 63.127 62.300 -0.097 0.000 1.025 86 V CB -0.213 31.532 31.823 -0.130 0.000 0.656 86 V HN 0.043 nan 8.190 nan 0.000 0.451 87 V N -0.719 119.045 119.914 -0.251 0.000 2.261 87 V HA -0.306 3.814 4.120 -0.000 0.000 0.246 87 V C 2.163 178.172 176.094 -0.141 0.000 1.047 87 V CA 2.270 64.441 62.300 -0.214 0.000 1.015 87 V CB -0.941 30.727 31.823 -0.258 0.000 0.642 87 V HN 0.573 nan 8.190 nan 0.000 0.446 88 Y N 0.374 120.546 120.300 -0.213 0.000 2.298 88 Y HA -0.257 4.294 4.550 0.000 0.000 0.287 88 Y C 2.460 178.289 175.900 -0.119 0.000 1.164 88 Y CA 0.751 58.635 58.100 -0.360 0.000 1.229 88 Y CB -0.425 37.444 38.460 -0.985 0.000 0.977 88 Y HN 0.283 nan 8.280 nan 0.000 0.538 89 A N 0.148 123.061 122.820 0.155 0.000 1.861 89 A HA -0.049 4.271 4.320 -0.000 0.000 0.212 89 A C 2.087 179.726 177.584 0.092 0.000 1.199 89 A CA 0.800 52.998 52.037 0.269 0.000 0.613 89 A CB -0.926 18.205 19.000 0.218 0.000 0.846 89 A HN 0.409 nan 8.150 nan 0.000 0.446 90 L N -0.157 121.077 121.223 0.017 0.000 2.191 90 L HA -0.196 4.144 4.340 -0.000 0.000 0.212 90 L C 2.578 179.452 176.870 0.008 0.000 1.103 90 L CA 1.730 56.559 54.840 -0.018 0.000 0.769 90 L CB -0.326 41.716 42.059 -0.028 0.000 0.908 90 L HN 0.543 nan 8.230 nan 0.000 0.438 91 K N 1.199 121.622 120.400 0.039 0.000 1.984 91 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 91 K C 2.319 178.950 176.600 0.052 0.000 1.046 91 K CA 1.763 58.083 56.287 0.055 0.000 0.934 91 K CB -0.062 32.491 32.500 0.087 0.000 0.717 91 K HN 0.303 nan 8.250 nan 0.000 0.438 92 R N 0.102 120.648 120.500 0.077 0.000 2.148 92 R HA -0.047 4.293 4.340 -0.000 0.000 0.223 92 R C 2.184 178.499 176.300 0.026 0.000 1.088 92 R CA 0.756 56.895 56.100 0.064 0.000 0.985 92 R CB -0.332 30.030 30.300 0.104 0.000 0.880 92 R HN 0.176 nan 8.270 nan 0.000 0.451 93 Q N 0.760 120.565 119.800 0.008 0.000 2.029 93 Q HA -0.139 4.201 4.340 -0.000 0.000 0.209 93 Q C 1.394 177.380 176.000 -0.024 0.000 0.999 93 Q CA 2.502 58.282 55.803 -0.039 0.000 0.857 93 Q CB -0.344 28.336 28.738 -0.096 0.000 0.926 93 Q HN 0.777 nan 8.270 nan 0.000 0.415 94 G N -0.875 107.919 108.800 -0.009 0.000 2.200 94 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.145 94 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.145 94 G C -0.066 174.837 174.900 0.006 0.000 1.021 94 G CA -0.312 44.789 45.100 0.001 0.000 0.720 94 G HN 0.168 nan 8.290 nan 0.000 0.494 95 R N 1.715 122.218 120.500 0.006 0.000 2.724 95 R HA 0.342 4.682 4.340 -0.000 0.000 0.284 95 R C -0.343 175.959 176.300 0.005 0.000 1.481 95 R CA -0.352 55.761 56.100 0.022 0.000 1.652 95 R CB 0.654 31.003 30.300 0.082 0.000 1.175 95 R HN 0.207 nan 8.270 nan 0.000 0.613 96 T N 2.203 116.746 114.554 -0.019 0.000 2.916 96 T HA 0.111 4.461 4.350 -0.000 0.000 0.303 96 T C -0.074 174.588 174.700 -0.063 0.000 1.025 96 T CA 0.010 62.097 62.100 -0.021 0.000 1.142 96 T CB 0.911 69.773 68.868 -0.010 0.000 0.947 96 T HN 0.190 nan 8.240 nan 0.000 0.544 97 L N 4.814 126.040 121.223 0.005 0.000 2.345 97 L HA 0.420 4.760 4.340 -0.000 0.000 0.274 97 L C -1.303 175.699 176.870 0.220 0.000 0.999 97 L CA -0.759 54.102 54.840 0.034 0.000 0.849 97 L CB 0.431 42.482 42.059 -0.014 0.000 1.220 97 L HN 0.483 nan 8.230 nan 0.000 0.422 98 Y N 3.959 124.315 120.300 0.094 0.000 2.359 98 Y HA 0.567 5.117 4.550 -0.000 0.000 0.330 98 Y C 1.387 177.401 175.900 0.191 0.000 1.143 98 Y CA -0.674 57.490 58.100 0.108 0.000 1.318 98 Y CB 1.366 39.865 38.460 0.065 0.000 1.234 98 Y HN 0.738 nan 8.280 nan 0.000 0.522 99 G N 1.031 110.029 108.800 0.331 0.000 2.370 99 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.174 99 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.174 99 G C 0.019 174.842 174.900 -0.129 0.000 1.002 99 G CA -0.298 44.877 45.100 0.124 0.000 0.730 99 G HN 0.490 nan 8.290 nan 0.000 0.497 100 F N 0.299 120.251 119.950 0.004 0.000 2.925 100 F HA 0.342 4.869 4.527 -0.000 0.000 0.359 100 F C 2.171 177.938 175.800 -0.056 0.000 1.038 100 F CA 0.320 58.304 58.000 -0.027 0.000 1.130 100 F CB 0.205 39.185 39.000 -0.033 0.000 1.093 100 F HN 0.139 nan 8.300 nan 0.000 0.561 101 G N 0.654 109.521 108.800 0.111 0.000 2.687 101 G HA2 0.323 4.283 3.960 -0.000 0.000 0.209 101 G HA3 0.323 4.283 3.960 -0.000 0.000 0.209 101 G C 0.736 175.630 174.900 -0.010 0.000 1.146 101 G CA 0.929 46.039 45.100 0.016 0.000 0.787 101 G HN 0.573 nan 8.290 nan 0.000 0.532 102 G N 0.000 108.798 108.800 -0.003 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 45.096 45.100 -0.007 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925