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 1p3l_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 0.009 0.000 2.045 24 D CA 0.000 54.005 54.000 0.008 0.000 0.868 24 D CB 0.000 40.806 40.800 0.010 0.000 0.688 25 N N 0.268 118.974 118.700 0.010 0.000 2.216 25 N HA -0.063 4.677 4.740 0.000 0.000 0.183 25 N C 1.764 177.282 175.510 0.013 0.000 1.017 25 N CA 0.564 53.620 53.050 0.011 0.000 0.861 25 N CB -0.265 38.229 38.487 0.012 0.000 0.986 25 N HN 0.412 nan 8.380 nan 0.000 0.428 26 I N 2.024 122.604 120.570 0.017 0.000 2.399 26 I HA -0.221 3.949 4.170 0.000 0.000 0.254 26 I C 1.507 177.636 176.117 0.020 0.000 1.146 26 I CA 1.299 62.612 61.300 0.021 0.000 1.412 26 I CB -0.113 37.901 38.000 0.024 0.000 1.076 26 I HN 0.055 nan 8.210 nan 0.000 0.432 27 Q N 0.176 119.985 119.800 0.015 0.000 2.515 27 Q HA 0.059 4.399 4.340 0.000 0.000 0.212 27 Q C 2.136 178.139 176.000 0.005 0.000 0.970 27 Q CA 0.939 56.748 55.803 0.011 0.000 0.941 27 Q CB -0.646 28.096 28.738 0.006 0.000 0.998 27 Q HN 0.645 nan 8.270 nan 0.000 0.518 28 G N 0.696 109.500 108.800 0.007 0.000 2.443 28 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 28 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 28 G C 0.805 175.708 174.900 0.005 0.000 1.131 28 G CA -0.089 45.014 45.100 0.005 0.000 0.775 28 G HN 0.208 nan 8.290 nan 0.000 0.547 29 I N 3.338 123.915 120.570 0.012 0.000 2.329 29 I HA 0.139 4.309 4.170 0.000 0.000 0.295 29 I C 0.962 177.086 176.117 0.012 0.000 1.109 29 I CA -0.340 60.969 61.300 0.015 0.000 1.297 29 I CB -0.680 37.334 38.000 0.024 0.000 1.433 29 I HN 0.011 nan 8.210 nan 0.000 0.509 30 T N 2.172 116.724 114.554 -0.003 0.000 2.899 30 T HA 0.217 4.567 4.350 0.000 0.000 0.284 30 T C 1.215 175.885 174.700 -0.049 0.000 1.004 30 T CA -0.741 61.341 62.100 -0.030 0.000 1.043 30 T CB 1.946 70.790 68.868 -0.040 0.000 1.013 30 T HN 0.638 nan 8.240 nan 0.000 0.518 31 K N 1.048 121.357 120.400 -0.151 0.000 2.074 31 K HA -0.101 4.219 4.320 0.000 0.000 0.209 31 K C -0.901 175.593 176.600 -0.176 0.000 1.048 31 K CA 1.514 57.593 56.287 -0.346 0.000 0.926 31 K CB -1.195 30.894 32.500 -0.684 0.000 0.713 31 K HN 0.435 nan 8.250 nan 0.000 0.444 32 P HA -0.053 nan 4.420 nan 0.000 0.221 32 P C 0.608 177.904 177.300 -0.008 0.000 1.150 32 P CA 1.494 64.563 63.100 -0.052 0.000 0.800 32 P CB 0.091 31.761 31.700 -0.049 0.000 0.787 33 A N -0.858 121.960 122.820 -0.003 0.000 1.935 33 A HA -0.054 4.266 4.320 0.000 0.000 0.214 33 A C 2.114 179.720 177.584 0.036 0.000 1.178 33 A CA 0.890 52.934 52.037 0.013 0.000 0.640 33 A CB -1.362 17.642 19.000 0.008 0.000 0.825 33 A HN 0.071 nan 8.150 nan 0.000 0.447 34 I N -0.625 119.986 120.570 0.069 0.000 2.286 34 I HA -0.236 3.934 4.170 0.000 0.000 0.248 34 I C 2.681 178.876 176.117 0.130 0.000 1.115 34 I CA 1.587 62.958 61.300 0.117 0.000 1.392 34 I CB -0.253 37.886 38.000 0.232 0.000 1.065 34 I HN 0.394 nan 8.210 nan 0.000 0.418 35 R N 1.249 121.846 120.500 0.161 0.000 2.081 35 R HA -0.142 4.198 4.340 0.000 0.000 0.235 35 R C 2.421 178.761 176.300 0.067 0.000 1.131 35 R CA 1.293 57.480 56.100 0.145 0.000 0.960 35 R CB -0.115 30.266 30.300 0.135 0.000 0.856 35 R HN 0.251 nan 8.270 nan 0.000 0.436 36 R N 0.286 120.812 120.500 0.043 0.000 2.096 36 R HA -0.099 4.241 4.340 0.000 0.000 0.235 36 R C 2.396 178.706 176.300 0.016 0.000 1.127 36 R CA 1.532 57.646 56.100 0.023 0.000 0.968 36 R CB -0.351 29.958 30.300 0.014 0.000 0.861 36 R HN 0.277 nan 8.270 nan 0.000 0.440 37 L N 0.026 121.258 121.223 0.015 0.000 2.017 37 L HA -0.162 4.178 4.340 0.000 0.000 0.208 37 L C 2.715 179.583 176.870 -0.004 0.000 1.073 37 L CA 1.346 56.185 54.840 -0.001 0.000 0.745 37 L CB -0.625 41.428 42.059 -0.009 0.000 0.894 37 L HN 0.215 nan 8.230 nan 0.000 0.432 38 A N -0.200 122.624 122.820 0.006 0.000 1.908 38 A HA -0.199 4.121 4.320 0.000 0.000 0.218 38 A C 2.390 179.973 177.584 -0.001 0.000 1.181 38 A CA 1.414 53.449 52.037 -0.002 0.000 0.627 38 A CB -0.415 18.587 19.000 0.003 0.000 0.818 38 A HN 0.257 nan 8.150 nan 0.000 0.445 39 R N -0.634 119.871 120.500 0.009 0.000 2.081 39 R HA -0.101 4.239 4.340 0.000 0.000 0.235 39 R C 2.273 178.572 176.300 -0.000 0.000 1.131 39 R CA 1.613 57.717 56.100 0.006 0.000 0.960 39 R CB -0.710 29.597 30.300 0.011 0.000 0.856 39 R HN 0.685 nan 8.270 nan 0.000 0.436 40 R N 0.331 120.830 120.500 -0.002 0.000 2.189 40 R HA -0.057 4.283 4.340 0.000 0.000 0.223 40 R C 1.797 178.091 176.300 -0.010 0.000 1.092 40 R CA 1.382 57.479 56.100 -0.006 0.000 0.989 40 R CB -0.327 29.968 30.300 -0.007 0.000 0.876 40 R HN 0.266 nan 8.270 nan 0.000 0.457 41 G N -1.124 107.668 108.800 -0.013 0.000 2.920 41 G HA2 0.128 4.088 3.960 0.000 0.000 0.208 41 G HA3 0.128 4.088 3.960 0.000 0.000 0.208 41 G C 0.771 175.662 174.900 -0.014 0.000 1.159 41 G CA 0.285 45.374 45.100 -0.018 0.000 0.784 41 G HN 0.516 nan 8.290 nan 0.000 0.535 42 G N -1.117 107.677 108.800 -0.010 0.000 2.136 42 G HA2 -0.242 3.719 3.960 0.000 0.000 0.242 42 G HA3 -0.242 3.719 3.960 0.000 0.000 0.242 42 G C 0.211 175.106 174.900 -0.008 0.000 0.989 42 G CA 0.093 45.189 45.100 -0.008 0.000 0.682 42 G HN 0.647 nan 8.290 nan 0.000 0.522 43 V N 0.663 120.572 119.914 -0.009 0.000 2.530 43 V HA 0.369 4.489 4.120 0.000 0.000 0.282 43 V C 1.537 177.629 176.094 -0.003 0.000 1.048 43 V CA 0.944 63.238 62.300 -0.010 0.000 0.997 43 V CB 1.587 33.400 31.823 -0.016 0.000 0.987 43 V HN 0.435 nan 8.190 nan 0.000 0.477 44 K N 4.089 124.486 120.400 -0.004 0.000 2.168 44 K HA 0.200 4.520 4.320 0.000 0.000 0.201 44 K C 0.527 177.130 176.600 0.005 0.000 1.049 44 K CA 0.386 56.674 56.287 0.001 0.000 0.974 44 K CB 0.393 32.892 32.500 -0.001 0.000 0.792 44 K HN 0.464 nan 8.250 nan 0.000 0.463 45 R N 0.743 121.242 120.500 -0.001 0.000 2.686 45 R HA 0.442 4.782 4.340 0.000 0.000 0.283 45 R C -1.024 175.271 176.300 -0.009 0.000 0.978 45 R CA -0.598 55.504 56.100 0.003 0.000 0.897 45 R CB 1.680 31.980 30.300 0.001 0.000 1.192 45 R HN 0.103 nan 8.270 nan 0.000 0.457 46 I N 0.720 121.289 120.570 -0.001 0.000 2.498 46 I HA 0.207 4.377 4.170 0.000 0.000 0.290 46 I C 0.579 176.666 176.117 -0.049 0.000 1.032 46 I CA -0.701 60.573 61.300 -0.042 0.000 1.073 46 I CB 2.232 40.212 38.000 -0.034 0.000 1.251 46 I HN 0.491 nan 8.210 nan 0.000 0.426 47 S N 3.622 119.262 115.700 -0.101 0.000 2.585 47 S HA 0.249 4.719 4.470 0.000 0.000 0.273 47 S C 1.366 175.900 174.600 -0.110 0.000 1.339 47 S CA 0.190 58.344 58.200 -0.076 0.000 1.028 47 S CB 1.446 64.601 63.200 -0.076 0.000 0.906 47 S HN 0.836 nan 8.310 nan 0.000 0.528 48 G N 2.353 111.156 108.800 0.006 0.000 2.432 48 G HA2 -0.071 3.889 3.960 0.000 0.000 0.219 48 G HA3 -0.071 3.889 3.960 0.000 0.000 0.219 48 G C 1.145 176.077 174.900 0.053 0.000 1.135 48 G CA 0.614 45.781 45.100 0.112 0.000 0.767 48 G HN 0.727 nan 8.290 nan 0.000 0.550 49 L N 0.724 121.928 121.223 -0.032 0.000 2.552 49 L HA 0.115 4.455 4.340 0.000 0.000 0.227 49 L C 2.366 179.165 176.870 -0.119 0.000 1.146 49 L CA -0.325 54.493 54.840 -0.035 0.000 0.858 49 L CB -0.258 41.786 42.059 -0.025 0.000 0.969 49 L HN 0.094 nan 8.230 nan 0.000 0.451 50 I N -0.229 120.165 120.570 -0.293 0.000 2.286 50 I HA -0.284 3.886 4.170 0.000 0.000 0.248 50 I C 2.528 178.442 176.117 -0.337 0.000 1.115 50 I CA 1.799 62.878 61.300 -0.368 0.000 1.392 50 I CB -0.840 36.842 38.000 -0.529 0.000 1.065 50 I HN 0.231 nan 8.210 nan 0.000 0.418 51 Y N 1.169 121.466 120.300 -0.005 0.000 2.165 51 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 51 Y C 2.603 178.501 175.900 -0.003 0.000 1.155 51 Y CA 1.010 59.107 58.100 -0.005 0.000 1.164 51 Y CB -0.784 37.674 38.460 -0.004 0.000 0.978 51 Y HN 0.172 nan 8.280 nan 0.000 0.513 52 E N 0.024 120.289 120.200 0.109 0.000 2.208 52 E HA -0.159 4.191 4.350 0.000 0.000 0.193 52 E C 2.029 178.645 176.600 0.028 0.000 0.988 52 E CA 0.854 57.293 56.400 0.066 0.000 0.828 52 E CB -0.045 29.687 29.700 0.054 0.000 0.763 52 E HN 0.472 nan 8.360 nan 0.000 0.478 53 E N 0.432 120.630 120.200 -0.003 0.000 2.072 53 E HA -0.105 4.245 4.350 0.000 0.000 0.191 53 E C 1.864 178.457 176.600 -0.011 0.000 0.985 53 E CA 1.633 58.023 56.400 -0.017 0.000 0.801 53 E CB -0.145 29.528 29.700 -0.045 0.000 0.750 53 E HN 0.080 nan 8.360 nan 0.000 0.452 54 T N 0.434 114.978 114.554 -0.016 0.000 2.674 54 T HA -0.117 4.233 4.350 0.000 0.000 0.265 54 T C 1.831 176.540 174.700 0.014 0.000 1.039 54 T CA 1.400 63.495 62.100 -0.008 0.000 1.150 54 T CB -0.251 68.616 68.868 -0.002 0.000 0.864 54 T HN 0.171 nan 8.240 nan 0.000 0.427 55 R N 0.551 121.071 120.500 0.033 0.000 2.103 55 R HA -0.099 4.241 4.340 0.000 0.000 0.242 55 R C 2.854 179.175 176.300 0.034 0.000 1.142 55 R CA 1.493 57.615 56.100 0.038 0.000 0.960 55 R CB -0.831 29.496 30.300 0.046 0.000 0.858 55 R HN 0.481 nan 8.270 nan 0.000 0.439 56 G N 0.250 109.068 108.800 0.029 0.000 2.402 56 G HA2 -0.193 3.767 3.960 0.000 0.000 0.216 56 G HA3 -0.193 3.767 3.960 0.000 0.000 0.216 56 G C 1.469 176.391 174.900 0.037 0.000 1.162 56 G CA 0.648 45.765 45.100 0.029 0.000 0.777 56 G HN 0.140 nan 8.290 nan 0.000 0.539 57 V N 0.757 120.689 119.914 0.031 0.000 2.358 57 V HA -0.110 4.010 4.120 0.000 0.000 0.246 57 V C 2.659 178.797 176.094 0.074 0.000 1.047 57 V CA 1.535 63.860 62.300 0.042 0.000 1.035 57 V CB -0.450 31.381 31.823 0.014 0.000 0.658 57 V HN 0.353 nan 8.190 nan 0.000 0.452 58 L N 0.609 121.861 121.223 0.050 0.000 2.042 58 L HA -0.194 4.146 4.340 0.000 0.000 0.210 58 L C 2.409 179.358 176.870 0.133 0.000 1.076 58 L CA 2.246 57.129 54.840 0.072 0.000 0.749 58 L CB -0.784 41.295 42.059 0.033 0.000 0.893 58 L HN 0.288 nan 8.230 nan 0.000 0.432 59 K N -1.166 119.288 120.400 0.089 0.000 2.057 59 K HA -0.124 4.197 4.320 0.000 0.000 0.206 59 K C 1.897 178.547 176.600 0.083 0.000 1.050 59 K CA 1.702 58.036 56.287 0.078 0.000 0.935 59 K CB -0.102 32.428 32.500 0.049 0.000 0.715 59 K HN 0.291 nan 8.250 nan 0.000 0.439 60 V N 1.204 121.170 119.914 0.088 0.000 2.407 60 V HA -0.215 3.905 4.120 0.000 0.000 0.248 60 V C 2.002 178.154 176.094 0.097 0.000 1.055 60 V CA 1.764 64.108 62.300 0.073 0.000 1.049 60 V CB -0.569 31.294 31.823 0.066 0.000 0.662 60 V HN 0.335 nan 8.190 nan 0.000 0.455 61 F N 0.508 120.457 119.950 -0.001 0.000 2.051 61 F HA -0.196 4.331 4.527 0.000 0.000 0.296 61 F C 2.088 177.888 175.800 -0.001 0.000 1.122 61 F CA 1.865 59.864 58.000 -0.001 0.000 1.201 61 F CB -0.307 38.691 39.000 -0.003 0.000 0.978 61 F HN 0.017 nan 8.300 nan 0.000 0.472 62 L N 0.223 121.544 121.223 0.163 0.000 2.012 62 L HA -0.250 4.090 4.340 0.000 0.000 0.210 62 L C 2.410 179.246 176.870 -0.057 0.000 1.073 62 L CA 1.899 56.760 54.840 0.036 0.000 0.748 62 L CB -0.937 41.184 42.059 0.104 0.000 0.891 62 L HN 0.225 nan 8.230 nan 0.000 0.431 63 E N 0.047 120.232 120.200 -0.024 0.000 2.049 63 E HA -0.238 4.112 4.350 0.000 0.000 0.198 63 E C 2.010 178.564 176.600 -0.076 0.000 1.007 63 E CA 1.479 57.857 56.400 -0.036 0.000 0.809 63 E CB -0.243 29.448 29.700 -0.014 0.000 0.749 63 E HN 0.487 nan 8.360 nan 0.000 0.450 64 N N 0.513 119.146 118.700 -0.112 0.000 2.069 64 N HA -0.144 4.596 4.740 0.000 0.000 0.191 64 N C 2.054 177.465 175.510 -0.165 0.000 1.031 64 N CA 1.245 54.214 53.050 -0.134 0.000 0.852 64 N CB -0.384 38.013 38.487 -0.150 0.000 1.018 64 N HN 0.034 nan 8.380 nan 0.000 0.423 65 V N 1.949 121.702 119.914 -0.268 0.000 2.307 65 V HA -0.141 3.979 4.120 0.000 0.000 0.245 65 V C 2.380 178.412 176.094 -0.104 0.000 1.045 65 V CA 1.162 63.324 62.300 -0.231 0.000 1.024 65 V CB -0.444 31.151 31.823 -0.380 0.000 0.651 65 V HN 0.198 nan 8.190 nan 0.000 0.449 66 I N -0.077 120.440 120.570 -0.088 0.000 2.226 66 I HA -0.271 3.900 4.170 0.000 0.000 0.245 66 I C 2.771 178.874 176.117 -0.023 0.000 1.100 66 I CA 1.815 63.094 61.300 -0.036 0.000 1.374 66 I CB -0.476 37.509 38.000 -0.024 0.000 1.057 66 I HN 0.262 nan 8.210 nan 0.000 0.413 67 R N 1.169 121.645 120.500 -0.040 0.000 2.094 67 R HA -0.243 4.097 4.340 0.000 0.000 0.239 67 R C 1.840 178.116 176.300 -0.041 0.000 1.137 67 R CA 2.434 58.512 56.100 -0.038 0.000 0.943 67 R CB -0.241 30.030 30.300 -0.048 0.000 0.850 67 R HN 0.268 nan 8.270 nan 0.000 0.433 68 D N -0.014 120.361 120.400 -0.042 0.000 2.144 68 D HA -0.083 4.557 4.640 0.000 0.000 0.200 68 D C 1.743 178.074 176.300 0.051 0.000 0.978 68 D CA 1.495 55.466 54.000 -0.047 0.000 0.833 68 D CB -0.259 40.538 40.800 -0.005 0.000 0.961 68 D HN 0.428 nan 8.370 nan 0.000 0.470 69 A N 0.360 123.250 122.820 0.116 0.000 1.902 69 A HA -0.139 4.181 4.320 0.000 0.000 0.217 69 A C 2.444 180.116 177.584 0.147 0.000 1.181 69 A CA 1.204 53.356 52.037 0.192 0.000 0.623 69 A CB -0.759 18.295 19.000 0.089 0.000 0.818 69 A HN 0.153 nan 8.150 nan 0.000 0.443 70 V N -0.352 119.601 119.914 0.064 0.000 2.515 70 V HA -0.192 3.928 4.120 0.000 0.000 0.250 70 V C 2.655 178.772 176.094 0.038 0.000 1.058 70 V CA 2.334 64.662 62.300 0.047 0.000 1.064 70 V CB -1.032 30.802 31.823 0.018 0.000 0.675 70 V HN 0.602 nan 8.190 nan 0.000 0.461 71 T N -1.118 113.428 114.554 -0.014 0.000 2.867 71 T HA -0.144 4.206 4.350 0.000 0.000 0.268 71 T C 1.680 176.350 174.700 -0.051 0.000 1.057 71 T CA 1.440 63.495 62.100 -0.075 0.000 1.136 71 T CB -0.283 68.473 68.868 -0.185 0.000 0.874 71 T HN 0.538 nan 8.240 nan 0.000 0.466 72 Y N 1.345 121.682 120.300 0.061 0.000 2.314 72 Y HA -0.099 4.451 4.550 0.000 0.000 0.293 72 Y C 2.935 178.906 175.900 0.118 0.000 1.129 72 Y CA 0.829 58.985 58.100 0.094 0.000 1.201 72 Y CB -0.572 37.954 38.460 0.111 0.000 0.999 72 Y HN 0.153 nan 8.280 nan 0.000 0.541 73 T N -0.035 114.656 114.554 0.229 0.000 2.595 73 T HA -0.209 4.141 4.350 0.000 0.000 0.264 73 T C 1.604 176.371 174.700 0.111 0.000 1.058 73 T CA 1.812 64.000 62.100 0.146 0.000 1.166 73 T CB -0.358 68.568 68.868 0.097 0.000 0.863 73 T HN 0.390 nan 8.240 nan 0.000 0.415 74 E N 0.067 120.318 120.200 0.084 0.000 2.070 74 E HA -0.244 4.106 4.350 0.000 0.000 0.197 74 E C 2.149 178.782 176.600 0.055 0.000 1.004 74 E CA 1.498 57.929 56.400 0.052 0.000 0.805 74 E CB -0.296 29.425 29.700 0.034 0.000 0.744 74 E HN 0.583 nan 8.360 nan 0.000 0.451 75 H N 0.387 119.473 119.070 0.027 0.000 2.353 75 H HA -0.083 4.473 4.556 0.000 0.000 0.298 75 H C 1.686 177.041 175.328 0.045 0.000 1.103 75 H CA 1.823 57.888 56.048 0.028 0.000 1.293 75 H CB -0.031 29.750 29.762 0.032 0.000 1.372 75 H HN 0.155 nan 8.280 nan 0.000 0.501 76 A N -0.075 122.800 122.820 0.092 0.000 2.238 76 A HA 0.087 4.407 4.320 0.000 0.000 0.208 76 A C 0.725 178.307 177.584 -0.004 0.000 1.177 76 A CA 0.570 52.636 52.037 0.048 0.000 0.804 76 A CB -0.220 18.854 19.000 0.123 0.000 0.823 76 A HN 0.571 nan 8.150 nan 0.000 0.482 77 K N -1.038 119.351 120.400 -0.019 0.000 3.117 77 K HA -0.168 4.152 4.320 0.000 0.000 0.269 77 K C -0.104 176.499 176.600 0.006 0.000 1.098 77 K CA 0.848 57.124 56.287 -0.019 0.000 0.785 77 K CB -1.284 31.192 32.500 -0.039 0.000 1.242 77 K HN 0.645 nan 8.250 nan 0.000 0.491 78 R N 0.109 120.624 120.500 0.025 0.000 2.782 78 R HA 0.381 4.721 4.340 0.000 0.000 0.258 78 R C 0.782 177.098 176.300 0.026 0.000 1.055 78 R CA -0.809 55.308 56.100 0.028 0.000 1.065 78 R CB 0.750 31.075 30.300 0.042 0.000 1.172 78 R HN 0.017 nan 8.270 nan 0.000 0.510 79 K N -0.124 120.290 120.400 0.023 0.000 2.402 79 K HA 0.158 4.478 4.320 0.000 0.000 0.204 79 K C -0.494 176.119 176.600 0.023 0.000 1.056 79 K CA 0.289 56.588 56.287 0.020 0.000 1.069 79 K CB 1.403 33.911 32.500 0.014 0.000 0.888 79 K HN 0.455 nan 8.250 nan 0.000 0.546 80 T N 1.556 116.127 114.554 0.027 0.000 2.770 80 T HA 0.256 4.606 4.350 0.000 0.000 0.283 80 T C -0.120 174.600 174.700 0.034 0.000 0.988 80 T CA -0.552 61.564 62.100 0.027 0.000 0.957 80 T CB 2.251 71.134 68.868 0.024 0.000 0.930 80 T HN -0.251 nan 8.240 nan 0.000 0.443 81 V N 4.978 124.910 119.914 0.031 0.000 2.479 81 V HA 0.283 4.403 4.120 0.000 0.000 0.281 81 V C 1.199 177.308 176.094 0.026 0.000 1.031 81 V CA -0.382 61.939 62.300 0.036 0.000 1.038 81 V CB 0.301 32.140 31.823 0.028 0.000 0.981 81 V HN 1.097 nan 8.190 nan 0.000 0.478 82 T N 2.390 116.961 114.554 0.029 0.000 2.927 82 T HA 0.609 4.959 4.350 0.000 0.000 0.281 82 T C 1.293 175.980 174.700 -0.022 0.000 0.998 82 T CA -0.094 62.013 62.100 0.010 0.000 1.019 82 T CB 1.828 70.705 68.868 0.015 0.000 1.061 82 T HN 0.675 nan 8.240 nan 0.000 0.518 83 A N 1.778 124.583 122.820 -0.025 0.000 1.917 83 A HA -0.073 4.247 4.320 0.000 0.000 0.219 83 A C 2.362 179.870 177.584 -0.126 0.000 1.182 83 A CA 1.562 53.569 52.037 -0.050 0.000 0.633 83 A CB -0.926 18.104 19.000 0.049 0.000 0.819 83 A HN 0.788 nan 8.150 nan 0.000 0.448 84 M N 0.054 119.553 119.600 -0.169 0.000 2.159 84 M HA -0.130 4.350 4.480 0.000 0.000 0.263 84 M C 1.459 177.488 176.300 -0.453 0.000 1.063 84 M CA 1.392 56.439 55.300 -0.422 0.000 1.110 84 M CB -1.551 30.827 32.600 -0.369 0.000 1.374 84 M HN 0.383 nan 8.290 nan 0.000 0.411 85 D N 0.025 120.347 120.400 -0.129 0.000 2.123 85 D HA -0.106 4.534 4.640 0.000 0.000 0.196 85 D C 2.248 178.551 176.300 0.005 0.000 0.992 85 D CA 1.119 55.133 54.000 0.022 0.000 0.833 85 D CB -0.228 40.645 40.800 0.122 0.000 0.954 85 D HN 0.193 nan 8.370 nan 0.000 0.455 86 V N 0.740 120.621 119.914 -0.054 0.000 2.307 86 V HA -0.181 3.939 4.120 0.000 0.000 0.245 86 V C 2.712 178.757 176.094 -0.080 0.000 1.045 86 V CA 0.902 63.168 62.300 -0.056 0.000 1.024 86 V CB -0.485 31.275 31.823 -0.105 0.000 0.651 86 V HN 0.039 nan 8.190 nan 0.000 0.449 87 V N -0.782 119.034 119.914 -0.164 0.000 2.287 87 V HA -0.316 3.804 4.120 0.000 0.000 0.248 87 V C 2.196 178.231 176.094 -0.098 0.000 1.053 87 V CA 2.298 64.503 62.300 -0.158 0.000 1.027 87 V CB -0.806 30.865 31.823 -0.253 0.000 0.646 87 V HN 0.557 nan 8.190 nan 0.000 0.447 88 Y N 0.070 120.280 120.300 -0.149 0.000 2.224 88 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 88 Y C 2.528 178.384 175.900 -0.072 0.000 1.146 88 Y CA 0.791 58.745 58.100 -0.243 0.000 1.182 88 Y CB -0.381 37.654 38.460 -0.708 0.000 0.983 88 Y HN 0.257 nan 8.280 nan 0.000 0.524 89 A N 0.294 123.221 122.820 0.179 0.000 1.873 89 A HA -0.136 4.184 4.320 0.000 0.000 0.215 89 A C 2.139 179.779 177.584 0.094 0.000 1.186 89 A CA 1.235 53.410 52.037 0.229 0.000 0.616 89 A CB -1.011 18.099 19.000 0.182 0.000 0.823 89 A HN 0.450 nan 8.150 nan 0.000 0.442 90 L N -0.549 120.699 121.223 0.041 0.000 2.079 90 L HA -0.228 4.112 4.340 0.000 0.000 0.210 90 L C 2.591 179.493 176.870 0.053 0.000 1.081 90 L CA 1.986 56.839 54.840 0.022 0.000 0.752 90 L CB -0.365 41.708 42.059 0.024 0.000 0.896 90 L HN 0.485 nan 8.230 nan 0.000 0.433 91 K N 0.955 121.403 120.400 0.080 0.000 2.057 91 K HA -0.204 4.116 4.320 0.000 0.000 0.207 91 K C 2.240 178.889 176.600 0.081 0.000 1.049 91 K CA 1.507 57.848 56.287 0.090 0.000 0.931 91 K CB -0.052 32.521 32.500 0.122 0.000 0.714 91 K HN 0.313 nan 8.250 nan 0.000 0.440 92 R N -0.342 120.217 120.500 0.098 0.000 2.280 92 R HA -0.007 4.333 4.340 0.000 0.000 0.207 92 R C 1.231 177.558 176.300 0.045 0.000 1.043 92 R CA 0.720 56.867 56.100 0.078 0.000 1.006 92 R CB -0.017 30.347 30.300 0.106 0.000 0.885 92 R HN 0.182 nan 8.270 nan 0.000 0.467 93 Q N 0.708 120.529 119.800 0.034 0.000 2.403 93 Q HA 0.102 4.442 4.340 0.000 0.000 0.203 93 Q C 0.684 176.699 176.000 0.025 0.000 0.932 93 Q CA 0.806 56.613 55.803 0.006 0.000 0.945 93 Q CB 0.945 29.659 28.738 -0.040 0.000 1.045 93 Q HN 0.697 nan 8.270 nan 0.000 0.511 94 G N 2.183 111.005 108.800 0.037 0.000 2.176 94 G HA2 -0.263 3.697 3.960 0.000 0.000 0.252 94 G HA3 -0.263 3.697 3.960 0.000 0.000 0.252 94 G C 0.204 175.131 174.900 0.045 0.000 1.024 94 G CA 0.039 45.162 45.100 0.039 0.000 0.755 94 G HN 0.201 nan 8.290 nan 0.000 0.507 95 R N 0.617 121.149 120.500 0.054 0.000 2.989 95 R HA 0.202 4.542 4.340 0.000 0.000 0.340 95 R C 0.380 176.712 176.300 0.053 0.000 1.205 95 R CA -0.152 55.989 56.100 0.068 0.000 1.235 95 R CB -0.102 30.275 30.300 0.128 0.000 1.394 95 R HN 0.283 nan 8.270 nan 0.000 0.598 96 T N 2.049 116.625 114.554 0.037 0.000 2.867 96 T HA -0.049 4.301 4.350 0.000 0.000 0.290 96 T C 0.151 174.862 174.700 0.019 0.000 1.025 96 T CA 0.579 62.705 62.100 0.044 0.000 1.146 96 T CB 0.343 69.237 68.868 0.043 0.000 1.024 96 T HN 0.142 nan 8.240 nan 0.000 0.519 97 L N 5.067 126.343 121.223 0.089 0.000 2.356 97 L HA 0.513 4.853 4.340 0.000 0.000 0.277 97 L C -1.383 175.670 176.870 0.305 0.000 0.996 97 L CA -0.784 54.131 54.840 0.124 0.000 0.822 97 L CB 0.929 43.053 42.059 0.108 0.000 1.256 97 L HN 0.455 nan 8.230 nan 0.000 0.413 98 Y N 3.812 124.178 120.300 0.109 0.000 2.334 98 Y HA 0.626 5.176 4.550 0.000 0.000 0.328 98 Y C 1.279 177.242 175.900 0.106 0.000 1.130 98 Y CA -0.841 57.309 58.100 0.084 0.000 1.163 98 Y CB 1.795 40.281 38.460 0.043 0.000 1.207 98 Y HN 0.764 nan 8.280 nan 0.000 0.471 99 G N 1.283 110.181 108.800 0.164 0.000 2.229 99 G HA2 -0.234 3.726 3.960 0.000 0.000 0.189 99 G HA3 -0.234 3.726 3.960 0.000 0.000 0.189 99 G C 0.029 174.693 174.900 -0.392 0.000 1.000 99 G CA -0.213 44.828 45.100 -0.098 0.000 0.663 99 G HN 0.498 nan 8.290 nan 0.000 0.493 100 F N 0.506 120.455 119.950 -0.003 0.000 2.899 100 F HA 0.515 5.043 4.527 0.000 0.000 0.337 100 F C 1.348 177.108 175.800 -0.065 0.000 1.129 100 F CA 0.372 58.352 58.000 -0.032 0.000 1.128 100 F CB 1.713 40.694 39.000 -0.031 0.000 1.154 100 F HN 0.911 nan 8.300 nan 0.000 0.531 101 G N 0.486 109.327 108.800 0.068 0.000 2.610 101 G HA2 0.378 4.339 3.960 0.000 0.000 0.136 101 G HA3 0.378 4.339 3.960 0.000 0.000 0.136 101 G C -0.068 174.834 174.900 0.003 0.000 1.070 101 G CA -0.273 44.824 45.100 -0.005 0.000 0.812 101 G HN 0.872 nan 8.290 nan 0.000 0.495 102 G N 0.000 108.826 108.800 0.043 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 45.162 45.100 0.104 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925