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 3lja_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 54.002 54.000 0.004 0.000 0.868 24 D CB 0.000 40.801 40.800 0.002 0.000 0.688 25 N N -0.755 117.949 118.700 0.007 0.000 3.677 25 N HA -0.216 4.524 4.740 0.000 0.000 0.233 25 N C 0.955 176.473 175.510 0.013 0.000 0.197 25 N CA 1.589 54.645 53.050 0.010 0.000 3.540 25 N CB -1.301 37.192 38.487 0.011 0.000 1.234 25 N HN 0.368 nan 8.380 nan 0.000 0.250 26 I N 3.070 123.649 120.570 0.016 0.000 2.226 26 I HA -0.132 4.038 4.170 0.000 0.000 0.245 26 I C 1.999 178.127 176.117 0.019 0.000 1.100 26 I CA 1.889 63.201 61.300 0.020 0.000 1.374 26 I CB -0.399 37.615 38.000 0.023 0.000 1.057 26 I HN 0.289 nan 8.210 nan 0.000 0.413 27 Q N 0.404 120.212 119.800 0.014 0.000 2.439 27 Q HA -0.039 4.301 4.340 0.000 0.000 0.211 27 Q C 2.126 178.128 176.000 0.003 0.000 0.978 27 Q CA 1.105 56.914 55.803 0.009 0.000 0.897 27 Q CB -0.836 27.905 28.738 0.004 0.000 0.956 27 Q HN 0.673 nan 8.270 nan 0.000 0.483 28 G N 0.426 109.229 108.800 0.006 0.000 2.484 28 G HA2 -0.074 3.886 3.960 0.000 0.000 0.218 28 G HA3 -0.074 3.886 3.960 0.000 0.000 0.218 28 G C 0.796 175.699 174.900 0.005 0.000 1.130 28 G CA -0.179 44.923 45.100 0.003 0.000 0.784 28 G HN 0.204 nan 8.290 nan 0.000 0.543 29 I N 3.481 124.058 120.570 0.011 0.000 2.389 29 I HA 0.128 4.298 4.170 0.000 0.000 0.295 29 I C 0.903 177.029 176.117 0.014 0.000 1.117 29 I CA -0.116 61.194 61.300 0.016 0.000 1.317 29 I CB -0.831 37.183 38.000 0.024 0.000 1.431 29 I HN -0.002 nan 8.210 nan 0.000 0.521 30 T N 2.186 116.741 114.554 0.001 0.000 2.902 30 T HA 0.258 4.608 4.350 0.000 0.000 0.280 30 T C 1.188 175.865 174.700 -0.037 0.000 0.992 30 T CA -0.804 61.280 62.100 -0.026 0.000 1.015 30 T CB 2.126 70.972 68.868 -0.035 0.000 1.044 30 T HN 0.625 nan 8.240 nan 0.000 0.520 31 K N 1.138 121.452 120.400 -0.143 0.000 2.020 31 K HA -0.101 4.219 4.320 0.000 0.000 0.212 31 K C -0.651 175.884 176.600 -0.109 0.000 1.050 31 K CA 1.609 57.711 56.287 -0.309 0.000 0.929 31 K CB -1.283 30.839 32.500 -0.630 0.000 0.714 31 K HN 0.487 nan 8.250 nan 0.000 0.443 32 P HA -0.160 nan 4.420 nan 0.000 0.218 32 P C 1.003 178.311 177.300 0.014 0.000 1.148 32 P CA 1.884 64.972 63.100 -0.020 0.000 0.822 32 P CB -0.065 31.617 31.700 -0.029 0.000 0.784 33 A N 0.120 122.947 122.820 0.013 0.000 1.855 33 A HA -0.133 4.187 4.320 0.000 0.000 0.215 33 A C 2.341 179.951 177.584 0.043 0.000 1.191 33 A CA 1.392 53.442 52.037 0.022 0.000 0.613 33 A CB -1.543 17.466 19.000 0.015 0.000 0.829 33 A HN 0.111 nan 8.150 nan 0.000 0.442 34 I N -0.605 120.013 120.570 0.080 0.000 2.286 34 I HA -0.264 3.906 4.170 0.000 0.000 0.248 34 I C 2.663 178.849 176.117 0.114 0.000 1.115 34 I CA 1.738 63.105 61.300 0.111 0.000 1.392 34 I CB -0.283 37.849 38.000 0.219 0.000 1.065 34 I HN 0.417 nan 8.210 nan 0.000 0.418 35 R N 1.315 121.906 120.500 0.153 0.000 2.073 35 R HA -0.155 4.185 4.340 0.000 0.000 0.234 35 R C 2.456 178.791 176.300 0.058 0.000 1.134 35 R CA 1.442 57.618 56.100 0.126 0.000 0.952 35 R CB -0.194 30.186 30.300 0.133 0.000 0.850 35 R HN 0.229 nan 8.270 nan 0.000 0.433 36 R N 0.381 120.906 120.500 0.041 0.000 2.091 36 R HA -0.132 4.208 4.340 0.000 0.000 0.238 36 R C 2.448 178.756 176.300 0.013 0.000 1.136 36 R CA 1.750 57.863 56.100 0.022 0.000 0.959 36 R CB -0.482 29.828 30.300 0.016 0.000 0.856 36 R HN 0.281 nan 8.270 nan 0.000 0.437 37 L N 0.152 121.382 121.223 0.012 0.000 1.970 37 L HA -0.218 4.122 4.340 0.000 0.000 0.212 37 L C 2.740 179.604 176.870 -0.009 0.000 1.071 37 L CA 1.546 56.383 54.840 -0.004 0.000 0.751 37 L CB -0.696 41.357 42.059 -0.011 0.000 0.889 37 L HN 0.237 nan 8.230 nan 0.000 0.432 38 A N -0.351 122.466 122.820 -0.004 0.000 1.948 38 A HA -0.235 4.086 4.320 0.000 0.000 0.220 38 A C 2.385 179.964 177.584 -0.009 0.000 1.177 38 A CA 1.663 53.692 52.037 -0.014 0.000 0.636 38 A CB -0.499 18.492 19.000 -0.015 0.000 0.815 38 A HN 0.302 nan 8.150 nan 0.000 0.449 39 R N -0.912 119.589 120.500 0.001 0.000 2.075 39 R HA -0.079 4.261 4.340 0.000 0.000 0.232 39 R C 2.337 178.635 176.300 -0.003 0.000 1.126 39 R CA 1.458 57.559 56.100 0.002 0.000 0.963 39 R CB -0.637 29.668 30.300 0.008 0.000 0.858 39 R HN 0.655 nan 8.270 nan 0.000 0.435 40 R N 0.289 120.786 120.500 -0.005 0.000 2.127 40 R HA -0.098 4.242 4.340 0.000 0.000 0.238 40 R C 1.932 178.225 176.300 -0.012 0.000 1.134 40 R CA 1.582 57.678 56.100 -0.008 0.000 0.975 40 R CB -0.414 29.881 30.300 -0.009 0.000 0.865 40 R HN 0.297 nan 8.270 nan 0.000 0.447 41 G N -1.328 107.462 108.800 -0.016 0.000 2.848 41 G HA2 0.098 4.058 3.960 0.000 0.000 0.208 41 G HA3 0.098 4.058 3.960 0.000 0.000 0.208 41 G C 0.748 175.638 174.900 -0.017 0.000 1.152 41 G CA 0.374 45.462 45.100 -0.021 0.000 0.789 41 G HN 0.538 nan 8.290 nan 0.000 0.531 42 G N -1.161 107.631 108.800 -0.013 0.000 2.137 42 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 42 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 42 G C 0.102 174.995 174.900 -0.011 0.000 1.002 42 G CA 0.041 45.134 45.100 -0.010 0.000 0.702 42 G HN 0.666 nan 8.290 nan 0.000 0.515 43 V N 0.531 120.437 119.914 -0.013 0.000 2.461 43 V HA 0.374 4.494 4.120 0.000 0.000 0.275 43 V C 1.536 177.625 176.094 -0.008 0.000 1.047 43 V CA 0.641 62.932 62.300 -0.015 0.000 0.955 43 V CB 1.592 33.401 31.823 -0.024 0.000 0.988 43 V HN 0.397 nan 8.190 nan 0.000 0.471 44 K N 3.831 124.226 120.400 -0.008 0.000 2.128 44 K HA 0.187 4.507 4.320 0.000 0.000 0.202 44 K C 0.948 177.548 176.600 0.000 0.000 1.050 44 K CA 0.538 56.823 56.287 -0.002 0.000 0.966 44 K CB 0.352 32.851 32.500 -0.003 0.000 0.759 44 K HN 0.554 nan 8.250 nan 0.000 0.454 45 R N 0.604 121.101 120.500 -0.006 0.000 2.574 45 R HA 0.430 4.771 4.340 0.000 0.000 0.288 45 R C -1.578 174.712 176.300 -0.018 0.000 1.004 45 R CA -0.463 55.635 56.100 -0.003 0.000 0.895 45 R CB 1.363 31.661 30.300 -0.003 0.000 1.191 45 R HN 0.023 nan 8.270 nan 0.000 0.444 46 I N 2.126 122.687 120.570 -0.014 0.000 2.466 46 I HA 0.220 4.390 4.170 0.000 0.000 0.289 46 I C 0.070 176.153 176.117 -0.057 0.000 1.026 46 I CA -0.644 60.620 61.300 -0.060 0.000 1.078 46 I CB 2.153 40.112 38.000 -0.069 0.000 1.249 46 I HN 0.537 nan 8.210 nan 0.000 0.429 47 S N 3.678 119.319 115.700 -0.097 0.000 2.580 47 S HA 0.249 4.719 4.470 0.000 0.000 0.274 47 S C 1.398 175.948 174.600 -0.083 0.000 1.329 47 S CA 0.089 58.250 58.200 -0.065 0.000 1.036 47 S CB 1.432 64.596 63.200 -0.061 0.000 0.919 47 S HN 0.847 nan 8.310 nan 0.000 0.515 48 G N 2.810 111.630 108.800 0.034 0.000 2.470 48 G HA2 -0.082 3.878 3.960 0.000 0.000 0.220 48 G HA3 -0.082 3.878 3.960 0.000 0.000 0.220 48 G C 1.053 176.032 174.900 0.132 0.000 1.121 48 G CA 0.681 45.876 45.100 0.159 0.000 0.766 48 G HN 0.709 nan 8.290 nan 0.000 0.553 49 L N 0.526 121.754 121.223 0.008 0.000 2.558 49 L HA 0.204 4.544 4.340 0.000 0.000 0.225 49 L C 2.239 179.059 176.870 -0.083 0.000 1.128 49 L CA -0.367 54.472 54.840 -0.000 0.000 0.868 49 L CB -0.014 42.042 42.059 -0.004 0.000 1.006 49 L HN 0.034 nan 8.230 nan 0.000 0.454 50 I N -0.366 120.056 120.570 -0.247 0.000 2.423 50 I HA -0.293 3.878 4.170 0.000 0.000 0.254 50 I C 2.289 178.209 176.117 -0.329 0.000 1.151 50 I CA 1.810 62.905 61.300 -0.342 0.000 1.421 50 I CB -0.786 36.931 38.000 -0.472 0.000 1.079 50 I HN 0.270 nan 8.210 nan 0.000 0.431 51 Y N 0.888 121.185 120.300 -0.005 0.000 2.220 51 Y HA -0.123 4.428 4.550 0.000 0.000 0.291 51 Y C 2.588 178.486 175.900 -0.003 0.000 1.129 51 Y CA 0.781 58.878 58.100 -0.005 0.000 1.161 51 Y CB -0.643 37.814 38.460 -0.004 0.000 0.997 51 Y HN 0.116 nan 8.280 nan 0.000 0.522 52 E N 0.364 120.640 120.200 0.127 0.000 2.072 52 E HA -0.202 4.148 4.350 0.000 0.000 0.191 52 E C 2.085 178.705 176.600 0.033 0.000 0.985 52 E CA 1.189 57.631 56.400 0.070 0.000 0.801 52 E CB -0.198 29.535 29.700 0.056 0.000 0.750 52 E HN 0.458 nan 8.360 nan 0.000 0.452 53 E N 0.379 120.582 120.200 0.004 0.000 2.085 53 E HA -0.130 4.220 4.350 0.000 0.000 0.194 53 E C 1.964 178.560 176.600 -0.007 0.000 0.994 53 E CA 1.837 58.231 56.400 -0.010 0.000 0.801 53 E CB -0.199 29.481 29.700 -0.032 0.000 0.743 53 E HN 0.117 nan 8.360 nan 0.000 0.453 54 T N 0.333 114.878 114.554 -0.014 0.000 2.708 54 T HA -0.132 4.218 4.350 0.000 0.000 0.266 54 T C 1.830 176.538 174.700 0.013 0.000 1.037 54 T CA 1.456 63.550 62.100 -0.010 0.000 1.146 54 T CB -0.226 68.635 68.868 -0.011 0.000 0.865 54 T HN 0.178 nan 8.240 nan 0.000 0.435 55 R N 0.479 120.999 120.500 0.033 0.000 2.091 55 R HA -0.057 4.283 4.340 0.000 0.000 0.238 55 R C 2.907 179.227 176.300 0.034 0.000 1.136 55 R CA 1.422 57.544 56.100 0.037 0.000 0.959 55 R CB -0.800 29.528 30.300 0.046 0.000 0.856 55 R HN 0.459 nan 8.270 nan 0.000 0.437 56 G N 0.265 109.083 108.800 0.029 0.000 2.432 56 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 56 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 56 G C 1.453 176.374 174.900 0.035 0.000 1.135 56 G CA 0.484 45.602 45.100 0.029 0.000 0.767 56 G HN 0.132 nan 8.290 nan 0.000 0.550 57 V N 0.440 120.372 119.914 0.030 0.000 2.358 57 V HA -0.081 4.039 4.120 0.000 0.000 0.246 57 V C 2.642 178.776 176.094 0.066 0.000 1.047 57 V CA 1.481 63.804 62.300 0.038 0.000 1.035 57 V CB -0.234 31.596 31.823 0.011 0.000 0.658 57 V HN 0.353 nan 8.190 nan 0.000 0.452 58 L N 0.424 121.676 121.223 0.047 0.000 2.083 58 L HA -0.146 4.194 4.340 0.000 0.000 0.209 58 L C 2.353 179.296 176.870 0.122 0.000 1.083 58 L CA 2.126 57.007 54.840 0.068 0.000 0.752 58 L CB -0.857 41.220 42.059 0.030 0.000 0.899 58 L HN 0.260 nan 8.230 nan 0.000 0.433 59 K N -1.302 119.147 120.400 0.082 0.000 2.057 59 K HA -0.130 4.190 4.320 0.000 0.000 0.207 59 K C 1.937 178.585 176.600 0.081 0.000 1.049 59 K CA 1.656 57.987 56.287 0.073 0.000 0.931 59 K CB -0.113 32.414 32.500 0.047 0.000 0.714 59 K HN 0.250 nan 8.250 nan 0.000 0.440 60 V N 0.962 120.926 119.914 0.085 0.000 2.407 60 V HA -0.218 3.902 4.120 0.000 0.000 0.248 60 V C 1.945 178.097 176.094 0.096 0.000 1.055 60 V CA 1.788 64.131 62.300 0.072 0.000 1.049 60 V CB -0.542 31.319 31.823 0.064 0.000 0.662 60 V HN 0.340 nan 8.190 nan 0.000 0.455 61 F N 0.367 120.316 119.950 -0.002 0.000 2.069 61 F HA -0.220 4.307 4.527 0.000 0.000 0.298 61 F C 2.063 177.861 175.800 -0.003 0.000 1.113 61 F CA 1.915 59.913 58.000 -0.003 0.000 1.214 61 F CB -0.225 38.772 39.000 -0.005 0.000 0.978 61 F HN 0.027 nan 8.300 nan 0.000 0.474 62 L N -0.008 121.306 121.223 0.152 0.000 2.027 62 L HA -0.198 4.142 4.340 0.000 0.000 0.206 62 L C 2.400 179.244 176.870 -0.042 0.000 1.074 62 L CA 1.682 56.551 54.840 0.048 0.000 0.745 62 L CB -0.903 41.222 42.059 0.111 0.000 0.898 62 L HN 0.184 nan 8.230 nan 0.000 0.433 63 E N 0.178 120.369 120.200 -0.016 0.000 2.049 63 E HA -0.252 4.098 4.350 0.000 0.000 0.198 63 E C 1.966 178.525 176.600 -0.069 0.000 1.007 63 E CA 1.522 57.904 56.400 -0.030 0.000 0.809 63 E CB -0.249 29.444 29.700 -0.012 0.000 0.749 63 E HN 0.442 nan 8.360 nan 0.000 0.450 64 N N 0.416 119.054 118.700 -0.103 0.000 2.069 64 N HA -0.143 4.597 4.740 0.000 0.000 0.191 64 N C 1.951 177.361 175.510 -0.167 0.000 1.031 64 N CA 1.081 54.051 53.050 -0.133 0.000 0.852 64 N CB -0.451 37.941 38.487 -0.158 0.000 1.018 64 N HN 0.014 nan 8.380 nan 0.000 0.423 65 V N 1.272 121.031 119.914 -0.259 0.000 2.323 65 V HA -0.110 4.010 4.120 0.000 0.000 0.244 65 V C 2.271 178.304 176.094 -0.102 0.000 1.041 65 V CA 1.084 63.248 62.300 -0.228 0.000 1.025 65 V CB -0.356 31.253 31.823 -0.357 0.000 0.656 65 V HN 0.204 nan 8.190 nan 0.000 0.451 66 I N -0.359 120.163 120.570 -0.081 0.000 2.226 66 I HA -0.240 3.931 4.170 0.000 0.000 0.245 66 I C 2.752 178.856 176.117 -0.022 0.000 1.100 66 I CA 1.558 62.838 61.300 -0.033 0.000 1.374 66 I CB -0.419 37.568 38.000 -0.021 0.000 1.057 66 I HN 0.211 nan 8.210 nan 0.000 0.413 67 R N 0.968 121.445 120.500 -0.038 0.000 2.112 67 R HA -0.259 4.081 4.340 0.000 0.000 0.242 67 R C 1.856 178.129 176.300 -0.046 0.000 1.137 67 R CA 2.494 58.571 56.100 -0.039 0.000 0.944 67 R CB -0.276 29.994 30.300 -0.049 0.000 0.857 67 R HN 0.291 nan 8.270 nan 0.000 0.435 68 D N -0.357 120.014 120.400 -0.050 0.000 2.144 68 D HA -0.089 4.551 4.640 0.000 0.000 0.200 68 D C 1.678 177.995 176.300 0.027 0.000 0.978 68 D CA 1.474 55.436 54.000 -0.063 0.000 0.833 68 D CB -0.203 40.581 40.800 -0.026 0.000 0.961 68 D HN 0.410 nan 8.370 nan 0.000 0.470 69 A N 0.264 123.145 122.820 0.101 0.000 1.873 69 A HA -0.112 4.208 4.320 0.000 0.000 0.215 69 A C 2.414 180.085 177.584 0.145 0.000 1.186 69 A CA 1.062 53.211 52.037 0.185 0.000 0.616 69 A CB -0.788 18.265 19.000 0.089 0.000 0.823 69 A HN 0.137 nan 8.150 nan 0.000 0.442 70 V N -0.081 119.872 119.914 0.065 0.000 2.720 70 V HA -0.204 3.916 4.120 0.000 0.000 0.256 70 V C 2.629 178.749 176.094 0.044 0.000 1.082 70 V CA 2.339 64.669 62.300 0.050 0.000 1.101 70 V CB -1.015 30.821 31.823 0.022 0.000 0.693 70 V HN 0.617 nan 8.190 nan 0.000 0.479 71 T N -1.366 113.185 114.554 -0.005 0.000 2.857 71 T HA -0.118 4.232 4.350 0.000 0.000 0.266 71 T C 1.679 176.360 174.700 -0.032 0.000 1.048 71 T CA 1.257 63.316 62.100 -0.067 0.000 1.139 71 T CB -0.265 68.491 68.868 -0.186 0.000 0.874 71 T HN 0.529 nan 8.240 nan 0.000 0.455 72 Y N 1.321 121.653 120.300 0.054 0.000 2.293 72 Y HA -0.141 4.409 4.550 -0.000 0.000 0.291 72 Y C 2.930 178.900 175.900 0.118 0.000 1.137 72 Y CA 0.841 58.992 58.100 0.084 0.000 1.202 72 Y CB -0.368 38.155 38.460 0.105 0.000 0.990 72 Y HN 0.174 nan 8.280 nan 0.000 0.537 73 T N -0.364 114.332 114.554 0.236 0.000 2.701 73 T HA -0.163 4.187 4.350 0.000 0.000 0.263 73 T C 1.575 176.349 174.700 0.122 0.000 1.040 73 T CA 1.525 63.718 62.100 0.155 0.000 1.147 73 T CB -0.251 68.680 68.868 0.104 0.000 0.865 73 T HN 0.374 nan 8.240 nan 0.000 0.426 74 E N 0.165 120.424 120.200 0.097 0.000 2.097 74 E HA -0.256 4.094 4.350 0.000 0.000 0.196 74 E C 2.079 178.729 176.600 0.083 0.000 1.000 74 E CA 1.569 58.010 56.400 0.068 0.000 0.804 74 E CB -0.251 29.477 29.700 0.047 0.000 0.740 74 E HN 0.595 nan 8.360 nan 0.000 0.454 75 H N 0.150 119.244 119.070 0.041 0.000 2.387 75 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 75 H C 1.579 176.938 175.328 0.052 0.000 1.090 75 H CA 1.711 57.784 56.048 0.042 0.000 1.332 75 H CB 0.022 29.817 29.762 0.056 0.000 1.386 75 H HN 0.136 nan 8.280 nan 0.000 0.516 76 A N 0.056 122.942 122.820 0.110 0.000 2.278 76 A HA 0.129 4.449 4.320 0.000 0.000 0.212 76 A C 0.493 178.079 177.584 0.005 0.000 1.213 76 A CA 0.344 52.413 52.037 0.054 0.000 0.840 76 A CB -0.296 18.785 19.000 0.135 0.000 0.866 76 A HN 0.560 nan 8.150 nan 0.000 0.489 77 K N -0.409 119.985 120.400 -0.010 0.000 3.077 77 K HA -0.202 4.118 4.320 0.000 0.000 0.264 77 K C -0.016 176.590 176.600 0.011 0.000 1.008 77 K CA 1.093 57.374 56.287 -0.009 0.000 0.740 77 K CB -1.546 30.935 32.500 -0.031 0.000 1.273 77 K HN 0.692 nan 8.250 nan 0.000 0.477 78 R N 0.171 120.689 120.500 0.030 0.000 2.797 78 R HA 0.415 4.755 4.340 0.000 0.000 0.251 78 R C 0.634 176.952 176.300 0.029 0.000 1.107 78 R CA -0.950 55.168 56.100 0.031 0.000 1.084 78 R CB 0.734 31.060 30.300 0.043 0.000 1.205 78 R HN 0.057 nan 8.270 nan 0.000 0.515 79 K N -0.092 120.323 120.400 0.025 0.000 2.438 79 K HA 0.170 4.490 4.320 0.000 0.000 0.206 79 K C -0.509 176.105 176.600 0.023 0.000 1.081 79 K CA 0.203 56.503 56.287 0.022 0.000 1.053 79 K CB 1.517 34.026 32.500 0.016 0.000 0.908 79 K HN 0.411 nan 8.250 nan 0.000 0.556 80 T N 1.833 116.403 114.554 0.027 0.000 2.758 80 T HA 0.249 4.599 4.350 0.000 0.000 0.285 80 T C -0.064 174.655 174.700 0.033 0.000 0.981 80 T CA -0.537 61.579 62.100 0.026 0.000 0.965 80 T CB 2.101 70.983 68.868 0.023 0.000 0.927 80 T HN -0.226 nan 8.240 nan 0.000 0.448 81 V N 5.033 124.964 119.914 0.030 0.000 2.479 81 V HA 0.307 4.428 4.120 0.000 0.000 0.281 81 V C 1.130 177.235 176.094 0.018 0.000 1.031 81 V CA -0.403 61.916 62.300 0.031 0.000 1.038 81 V CB 0.193 32.030 31.823 0.024 0.000 0.981 81 V HN 1.085 nan 8.190 nan 0.000 0.478 82 T N 2.094 116.657 114.554 0.015 0.000 2.945 82 T HA 0.655 5.005 4.350 0.000 0.000 0.286 82 T C 1.227 175.906 174.700 -0.035 0.000 1.025 82 T CA -0.112 61.987 62.100 -0.002 0.000 1.039 82 T CB 1.935 70.803 68.868 0.002 0.000 1.068 82 T HN 0.666 nan 8.240 nan 0.000 0.497 83 A N 1.772 124.572 122.820 -0.032 0.000 1.917 83 A HA -0.084 4.236 4.320 0.000 0.000 0.219 83 A C 2.354 179.854 177.584 -0.140 0.000 1.182 83 A CA 1.673 53.677 52.037 -0.055 0.000 0.633 83 A CB -0.979 18.046 19.000 0.042 0.000 0.819 83 A HN 0.777 nan 8.150 nan 0.000 0.448 84 M N 0.116 119.603 119.600 -0.189 0.000 2.106 84 M HA -0.166 4.314 4.480 0.000 0.000 0.259 84 M C 1.478 177.451 176.300 -0.546 0.000 1.068 84 M CA 1.596 56.623 55.300 -0.455 0.000 1.100 84 M CB -1.646 30.733 32.600 -0.369 0.000 1.351 84 M HN 0.384 nan 8.290 nan 0.000 0.404 85 D N -0.274 120.004 120.400 -0.203 0.000 2.182 85 D HA -0.108 4.532 4.640 0.000 0.000 0.201 85 D C 2.245 178.521 176.300 -0.039 0.000 0.986 85 D CA 1.035 55.002 54.000 -0.054 0.000 0.847 85 D CB -0.113 40.730 40.800 0.071 0.000 0.942 85 D HN 0.200 nan 8.370 nan 0.000 0.467 86 V N 0.268 120.125 119.914 -0.094 0.000 2.379 86 V HA -0.141 3.979 4.120 0.000 0.000 0.243 86 V C 2.621 178.657 176.094 -0.096 0.000 1.035 86 V CA 0.674 62.931 62.300 -0.072 0.000 1.035 86 V CB -0.212 31.547 31.823 -0.106 0.000 0.673 86 V HN 0.029 nan 8.190 nan 0.000 0.457 87 V N -0.564 119.241 119.914 -0.182 0.000 2.380 87 V HA -0.327 3.793 4.120 0.000 0.000 0.251 87 V C 2.124 178.155 176.094 -0.106 0.000 1.063 87 V CA 2.274 64.474 62.300 -0.167 0.000 1.055 87 V CB -0.858 30.824 31.823 -0.235 0.000 0.657 87 V HN 0.602 nan 8.190 nan 0.000 0.455 88 Y N -0.155 120.075 120.300 -0.117 0.000 2.263 88 Y HA -0.046 4.505 4.550 0.001 0.000 0.292 88 Y C 2.531 178.430 175.900 -0.001 0.000 1.130 88 Y CA 0.566 58.559 58.100 -0.179 0.000 1.179 88 Y CB -0.364 37.735 38.460 -0.601 0.000 0.998 88 Y HN 0.227 nan 8.280 nan 0.000 0.532 89 A N 0.694 123.649 122.820 0.226 0.000 1.877 89 A HA -0.170 4.150 4.320 0.000 0.000 0.216 89 A C 2.141 179.779 177.584 0.091 0.000 1.186 89 A CA 1.449 53.623 52.037 0.229 0.000 0.620 89 A CB -1.100 17.996 19.000 0.160 0.000 0.822 89 A HN 0.454 nan 8.150 nan 0.000 0.443 90 L N -0.570 120.678 121.223 0.041 0.000 2.043 90 L HA -0.252 4.088 4.340 0.000 0.000 0.212 90 L C 2.652 179.556 176.870 0.057 0.000 1.075 90 L CA 2.084 56.938 54.840 0.024 0.000 0.752 90 L CB -0.473 41.601 42.059 0.025 0.000 0.891 90 L HN 0.446 nan 8.230 nan 0.000 0.432 91 K N 0.771 121.226 120.400 0.092 0.000 2.057 91 K HA -0.209 4.111 4.320 0.000 0.000 0.207 91 K C 2.277 178.927 176.600 0.085 0.000 1.049 91 K CA 1.697 58.044 56.287 0.101 0.000 0.931 91 K CB 0.007 32.592 32.500 0.141 0.000 0.714 91 K HN 0.373 nan 8.250 nan 0.000 0.440 92 R N -0.426 120.133 120.500 0.098 0.000 2.240 92 R HA 0.013 4.353 4.340 0.000 0.000 0.203 92 R C 1.068 177.391 176.300 0.038 0.000 1.011 92 R CA 0.506 56.650 56.100 0.073 0.000 1.007 92 R CB 0.063 30.421 30.300 0.096 0.000 0.911 92 R HN 0.110 nan 8.270 nan 0.000 0.468 93 Q N 0.993 120.807 119.800 0.024 0.000 2.329 93 Q HA 0.102 4.442 4.340 0.000 0.000 0.208 93 Q C 0.599 176.608 176.000 0.016 0.000 0.934 93 Q CA 0.725 56.525 55.803 -0.004 0.000 0.951 93 Q CB 0.779 29.483 28.738 -0.057 0.000 1.017 93 Q HN 0.691 nan 8.270 nan 0.000 0.490 94 G N 2.175 110.992 108.800 0.029 0.000 2.258 94 G HA2 -0.321 3.639 3.960 0.000 0.000 0.274 94 G HA3 -0.321 3.639 3.960 0.000 0.000 0.274 94 G C 0.295 175.218 174.900 0.039 0.000 1.021 94 G CA 0.229 45.349 45.100 0.033 0.000 0.798 94 G HN 0.331 nan 8.290 nan 0.000 0.507 95 R N 0.499 121.028 120.500 0.048 0.000 2.989 95 R HA 0.210 4.550 4.340 0.000 0.000 0.340 95 R C 0.234 176.564 176.300 0.051 0.000 1.205 95 R CA -0.295 55.843 56.100 0.064 0.000 1.235 95 R CB 0.327 30.701 30.300 0.124 0.000 1.394 95 R HN 0.248 nan 8.270 nan 0.000 0.598 96 T N 1.939 116.511 114.554 0.031 0.000 2.933 96 T HA -0.013 4.337 4.350 0.000 0.000 0.306 96 T C -0.126 174.585 174.700 0.018 0.000 1.045 96 T CA 0.549 62.674 62.100 0.041 0.000 1.143 96 T CB 0.375 69.262 68.868 0.033 0.000 1.003 96 T HN 0.109 nan 8.240 nan 0.000 0.540 97 L N 4.788 126.073 121.223 0.103 0.000 2.362 97 L HA 0.524 4.864 4.340 0.000 0.000 0.275 97 L C -1.515 175.568 176.870 0.356 0.000 0.998 97 L CA -0.804 54.124 54.840 0.147 0.000 0.820 97 L CB 1.098 43.230 42.059 0.121 0.000 1.270 97 L HN 0.465 nan 8.230 nan 0.000 0.415 98 Y N 3.834 124.202 120.300 0.113 0.000 2.342 98 Y HA 0.644 5.194 4.550 -0.000 0.000 0.334 98 Y C 1.184 177.155 175.900 0.118 0.000 1.067 98 Y CA -0.805 57.349 58.100 0.091 0.000 1.128 98 Y CB 1.828 40.319 38.460 0.052 0.000 1.200 98 Y HN 0.753 nan 8.280 nan 0.000 0.464 99 G N 1.500 110.404 108.800 0.173 0.000 2.296 99 G HA2 -0.225 3.735 3.960 0.000 0.000 0.188 99 G HA3 -0.225 3.735 3.960 0.000 0.000 0.188 99 G C 0.041 174.760 174.900 -0.302 0.000 1.000 99 G CA -0.386 44.670 45.100 -0.074 0.000 0.672 99 G HN 0.452 nan 8.290 nan 0.000 0.483 100 F N 1.621 121.571 119.950 -0.000 0.000 2.805 100 F HA 0.492 5.019 4.527 -0.000 0.000 0.317 100 F C 1.756 177.517 175.800 -0.064 0.000 1.146 100 F CA 0.238 58.221 58.000 -0.028 0.000 1.265 100 F CB 1.304 40.289 39.000 -0.026 0.000 0.992 100 F HN 0.192 nan 8.300 nan 0.000 0.511 101 G N 0.126 108.953 108.800 0.046 0.000 3.383 101 G HA2 0.323 4.283 3.960 0.000 0.000 0.251 101 G HA3 0.323 4.283 3.960 0.000 0.000 0.251 101 G C 0.927 175.808 174.900 -0.031 0.000 1.203 101 G CA 0.093 45.183 45.100 -0.016 0.000 0.852 101 G HN 0.411 nan 8.290 nan 0.000 0.531 102 G N 0.000 108.786 108.800 -0.024 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 45.084 45.100 -0.027 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925