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 2az0_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSKLALIQEL PDRIQTAVEA AMGMSYQDAP NNVRRDLDNL HACLNKAKLT DATA SEQUENCE VSRMVTSLLE KPSVVAYLEG K 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 2 P HA 0.000 nan 4.420 nan 0.000 0.000 2 P C 0.000 177.289 177.300 -0.018 0.000 0.000 2 P CA 0.000 63.092 63.100 -0.013 0.000 0.000 2 P CB 0.000 31.694 31.700 -0.009 0.000 0.000 3 S N 1.526 117.211 115.700 -0.024 0.000 2.612 3 S HA 0.161 4.634 4.470 0.006 0.000 0.253 3 S C 1.340 175.918 174.600 -0.036 0.000 1.346 3 S CA 0.038 58.216 58.200 -0.036 0.000 0.976 3 S CB 1.493 64.666 63.200 -0.045 0.000 0.949 3 S HN 0.397 nan 8.310 nan 0.000 0.584 4 K N -0.516 119.851 120.400 -0.055 0.000 2.097 4 K HA -0.027 4.296 4.320 0.006 0.000 0.205 4 K C 1.998 178.578 176.600 -0.033 0.000 1.050 4 K CA 0.983 57.242 56.287 -0.046 0.000 0.938 4 K CB -0.518 31.930 32.500 -0.086 0.000 0.718 4 K HN 0.470 nan 8.250 nan 0.000 0.442 5 L N 1.230 122.426 121.223 -0.045 0.000 2.017 5 L HA -0.128 4.215 4.340 0.006 0.000 0.208 5 L C 2.212 179.073 176.870 -0.014 0.000 1.073 5 L CA 1.783 56.608 54.840 -0.026 0.000 0.745 5 L CB -0.644 41.396 42.059 -0.032 0.000 0.894 5 L HN 0.110 nan 8.230 nan 0.000 0.432 6 A N -0.872 121.938 122.820 -0.017 0.000 1.902 6 A HA -0.186 4.137 4.320 0.006 0.000 0.217 6 A C 2.203 179.783 177.584 -0.007 0.000 1.181 6 A CA 1.748 53.778 52.037 -0.011 0.000 0.623 6 A CB -0.960 18.033 19.000 -0.013 0.000 0.818 6 A HN 0.426 nan 8.150 nan 0.000 0.443 7 L N -0.289 120.930 121.223 -0.007 0.000 2.081 7 L HA -0.170 4.173 4.340 0.006 0.000 0.212 7 L C 2.237 179.109 176.870 0.003 0.000 1.080 7 L CA 1.765 56.604 54.840 -0.002 0.000 0.754 7 L CB -0.391 41.667 42.059 -0.000 0.000 0.893 7 L HN 0.462 nan 8.230 nan 0.000 0.433 8 I N -2.061 118.513 120.570 0.006 0.000 2.703 8 I HA -0.190 3.984 4.170 0.006 0.000 0.259 8 I C 2.259 178.380 176.117 0.007 0.000 1.151 8 I CA 0.412 61.718 61.300 0.010 0.000 1.470 8 I CB -0.107 37.903 38.000 0.018 0.000 1.112 8 I HN 0.300 nan 8.210 nan 0.000 0.437 9 Q N 0.728 120.530 119.800 0.003 0.000 2.224 9 Q HA -0.190 4.153 4.340 0.006 0.000 0.203 9 Q C 1.629 177.630 176.000 0.001 0.000 0.970 9 Q CA 1.171 56.975 55.803 0.002 0.000 0.865 9 Q CB 0.001 28.738 28.738 -0.000 0.000 0.922 9 Q HN 0.555 nan 8.270 nan 0.000 0.445 10 E N 0.471 120.671 120.200 0.000 0.000 2.427 10 E HA -0.080 4.274 4.350 0.006 0.000 0.196 10 E C 1.833 178.433 176.600 0.000 0.000 1.028 10 E CA 0.085 56.485 56.400 -0.000 0.000 0.864 10 E CB 0.028 29.727 29.700 -0.001 0.000 0.813 10 E HN 0.333 nan 8.360 nan 0.000 0.514 11 L N 1.845 123.069 121.223 0.002 0.000 1.951 11 L HA -0.212 4.131 4.340 0.006 0.000 0.222 11 L C -0.321 176.549 176.870 0.000 0.000 1.078 11 L CA 1.929 56.770 54.840 0.002 0.000 0.778 11 L CB -1.718 40.343 42.059 0.004 0.000 0.893 11 L HN 0.168 nan 8.230 nan 0.000 0.436 12 P HA -0.243 nan 4.420 nan 0.000 0.217 12 P C 0.957 178.255 177.300 -0.002 0.000 1.151 12 P CA 2.095 65.195 63.100 -0.001 0.000 0.849 12 P CB -0.091 31.609 31.700 0.001 0.000 0.787 13 D N 0.015 120.414 120.400 -0.001 0.000 2.103 13 D HA -0.121 4.523 4.640 0.006 0.000 0.199 13 D C 2.126 178.424 176.300 -0.003 0.000 0.978 13 D CA 1.017 55.016 54.000 -0.002 0.000 0.829 13 D CB -0.462 40.337 40.800 -0.001 0.000 0.981 13 D HN 0.015 nan 8.370 nan 0.000 0.464 14 R N -0.175 120.324 120.500 -0.002 0.000 2.152 14 R HA -0.001 4.343 4.340 0.006 0.000 0.232 14 R C 2.489 178.787 176.300 -0.004 0.000 1.117 14 R CA 0.745 56.843 56.100 -0.003 0.000 0.981 14 R CB -0.068 30.230 30.300 -0.002 0.000 0.870 14 R HN 0.346 nan 8.270 nan 0.000 0.451 15 I N 0.031 120.598 120.570 -0.005 0.000 2.333 15 I HA -0.230 3.944 4.170 0.006 0.000 0.246 15 I C 2.622 178.732 176.117 -0.011 0.000 1.106 15 I CA 0.776 62.071 61.300 -0.008 0.000 1.411 15 I CB -0.254 37.741 38.000 -0.007 0.000 1.082 15 I HN 0.169 nan 8.210 nan 0.000 0.420 16 Q N 0.947 120.741 119.800 -0.010 0.000 2.077 16 Q HA -0.198 4.145 4.340 0.006 0.000 0.206 16 Q C 2.174 178.167 176.000 -0.011 0.000 0.989 16 Q CA 2.421 58.217 55.803 -0.012 0.000 0.853 16 Q CB -0.595 28.139 28.738 -0.007 0.000 0.907 16 Q HN 0.420 nan 8.270 nan 0.000 0.418 17 T N 0.936 115.486 114.554 -0.008 0.000 2.635 17 T HA -0.171 4.182 4.350 0.006 0.000 0.267 17 T C 1.712 176.408 174.700 -0.008 0.000 1.040 17 T CA 2.030 64.126 62.100 -0.006 0.000 1.156 17 T CB -0.519 68.347 68.868 -0.004 0.000 0.863 17 T HN 0.475 nan 8.240 nan 0.000 0.430 18 A N 0.261 123.076 122.820 -0.009 0.000 2.070 18 A HA 0.019 4.342 4.320 0.006 0.000 0.220 18 A C 2.396 179.971 177.584 -0.015 0.000 1.159 18 A CA 1.134 53.165 52.037 -0.010 0.000 0.656 18 A CB -0.503 18.491 19.000 -0.009 0.000 0.800 18 A HN 0.400 nan 8.150 nan 0.000 0.453 19 V N 0.149 120.050 119.914 -0.021 0.000 3.431 19 V HA -0.098 4.026 4.120 0.006 0.000 0.253 19 V C 2.286 178.357 176.094 -0.038 0.000 1.184 19 V CA 1.171 63.450 62.300 -0.034 0.000 1.104 19 V CB -0.163 31.633 31.823 -0.045 0.000 0.799 19 V HN 0.881 nan 8.190 nan 0.000 0.462 20 E N 1.768 121.954 120.200 -0.024 0.000 2.118 20 E HA -0.219 4.134 4.350 0.006 0.000 0.195 20 E C 2.111 178.708 176.600 -0.005 0.000 0.992 20 E CA 1.596 57.986 56.400 -0.017 0.000 0.804 20 E CB -0.411 29.285 29.700 -0.007 0.000 0.741 20 E HN 0.485 nan 8.360 nan 0.000 0.458 21 A N 2.195 125.015 122.820 -0.001 0.000 1.851 21 A HA -0.120 4.203 4.320 0.006 0.000 0.216 21 A C 2.623 180.220 177.584 0.021 0.000 1.195 21 A CA 2.373 54.416 52.037 0.011 0.000 0.622 21 A CB -1.137 17.868 19.000 0.009 0.000 0.831 21 A HN 0.444 nan 8.150 nan 0.000 0.444 22 A N -0.782 122.044 122.820 0.010 0.000 1.908 22 A HA -0.147 4.176 4.320 0.006 0.000 0.218 22 A C 2.242 179.851 177.584 0.043 0.000 1.181 22 A CA 1.936 53.987 52.037 0.024 0.000 0.627 22 A CB -0.561 18.436 19.000 -0.005 0.000 0.818 22 A HN 0.550 nan 8.150 nan 0.000 0.445 23 M N -0.824 118.756 119.600 -0.035 0.000 2.476 23 M HA -0.038 4.445 4.480 0.006 0.000 0.262 23 M C 2.080 178.452 176.300 0.120 0.000 1.079 23 M CA 1.084 56.331 55.300 -0.089 0.000 1.104 23 M CB -0.360 32.105 32.600 -0.225 0.000 1.409 23 M HN 0.519 nan 8.290 nan 0.000 0.467 24 G N 0.215 109.064 108.800 0.083 0.000 2.551 24 G HA2 -0.007 3.956 3.960 0.006 0.000 0.216 24 G HA3 -0.007 3.956 3.960 0.006 0.000 0.216 24 G C 0.810 175.767 174.900 0.095 0.000 1.137 24 G CA -0.350 44.799 45.100 0.081 0.000 0.798 24 G HN 0.356 nan 8.290 nan 0.000 0.536 25 M N 2.811 122.489 119.600 0.130 0.000 2.248 25 M HA 0.191 4.675 4.480 0.006 0.000 0.343 25 M C 0.244 176.629 176.300 0.141 0.000 1.243 25 M CA 0.068 55.452 55.300 0.140 0.000 1.025 25 M CB 0.536 33.241 32.600 0.176 0.000 1.759 25 M HN 0.163 nan 8.290 nan 0.000 0.452 26 S N 5.246 120.978 115.700 0.053 0.000 2.489 26 S HA 0.485 4.958 4.470 0.006 0.000 0.291 26 S C -0.700 173.898 174.600 -0.003 0.000 1.151 26 S CA -0.753 57.394 58.200 -0.088 0.000 1.082 26 S CB 0.897 64.043 63.200 -0.091 0.000 1.019 26 S HN 0.838 nan 8.310 nan 0.000 0.492 27 Y N 0.152 120.445 120.300 -0.013 0.000 2.712 27 Y HA 0.472 5.024 4.550 0.003 0.000 0.250 27 Y C 0.905 176.791 175.900 -0.023 0.000 1.101 27 Y CA -0.829 57.264 58.100 -0.013 0.000 1.118 27 Y CB -0.309 38.145 38.460 -0.010 0.000 1.203 27 Y HN 0.489 nan 8.280 nan 0.000 0.587 28 Q N 1.717 121.417 119.800 -0.167 0.000 2.482 28 Q HA -0.052 4.291 4.340 0.006 0.000 0.209 28 Q C 0.522 176.508 176.000 -0.023 0.000 0.961 28 Q CA 1.136 56.869 55.803 -0.117 0.000 0.945 28 Q CB 0.034 28.672 28.738 -0.167 0.000 1.012 28 Q HN 0.839 nan 8.270 nan 0.000 0.515 29 D N -1.589 118.817 120.400 0.011 0.000 2.407 29 D HA 0.117 4.760 4.640 0.006 0.000 0.208 29 D C 0.458 176.781 176.300 0.039 0.000 1.083 29 D CA -0.067 53.944 54.000 0.018 0.000 0.844 29 D CB 0.132 40.940 40.800 0.013 0.000 0.967 29 D HN -0.031 nan 8.370 nan 0.000 0.506 30 A N 1.247 124.111 122.820 0.072 0.000 2.296 30 A HA 0.529 4.852 4.320 0.006 0.000 0.264 30 A C -2.320 175.297 177.584 0.056 0.000 1.097 30 A CA -1.016 51.065 52.037 0.072 0.000 0.811 30 A CB -0.216 18.848 19.000 0.107 0.000 1.072 30 A HN -0.017 nan 8.150 nan 0.000 0.495 31 P HA 0.032 nan 4.420 nan 0.000 0.270 31 P C 0.905 178.223 177.300 0.030 0.000 1.223 31 P CA -0.393 62.723 63.100 0.026 0.000 0.785 31 P CB 0.445 32.155 31.700 0.016 0.000 0.923 32 N N 2.374 121.087 118.700 0.023 0.000 2.104 32 N HA -0.204 4.540 4.740 0.006 0.000 0.190 32 N C 1.195 176.715 175.510 0.017 0.000 1.024 32 N CA 1.720 54.785 53.050 0.023 0.000 0.853 32 N CB -0.320 38.176 38.487 0.016 0.000 1.008 32 N HN 0.451 nan 8.380 nan 0.000 0.424 33 N N 0.738 119.443 118.700 0.007 0.000 2.188 33 N HA -0.101 4.642 4.740 0.006 0.000 0.184 33 N C 1.882 177.383 175.510 -0.014 0.000 1.018 33 N CA 1.021 54.069 53.050 -0.002 0.000 0.858 33 N CB -0.820 37.665 38.487 -0.004 0.000 0.989 33 N HN 0.069 nan 8.380 nan 0.000 0.426 34 V N 1.280 121.186 119.914 -0.013 0.000 2.427 34 V HA -0.074 4.049 4.120 0.006 0.000 0.248 34 V C 2.764 178.816 176.094 -0.069 0.000 1.051 34 V CA 1.295 63.572 62.300 -0.039 0.000 1.048 34 V CB -0.616 31.195 31.823 -0.020 0.000 0.666 34 V HN 0.267 nan 8.190 nan 0.000 0.456 35 R N -0.384 120.119 120.500 0.006 0.000 2.120 35 R HA -0.120 4.223 4.340 0.006 0.000 0.234 35 R C 2.554 178.861 176.300 0.011 0.000 1.123 35 R CA 1.387 57.534 56.100 0.078 0.000 0.975 35 R CB -0.199 30.193 30.300 0.154 0.000 0.866 35 R HN 0.477 nan 8.270 nan 0.000 0.446 36 R N 0.049 120.545 120.500 -0.006 0.000 2.073 36 R HA -0.076 4.268 4.340 0.006 0.000 0.229 36 R C 1.680 177.952 176.300 -0.046 0.000 1.120 36 R CA 1.328 57.422 56.100 -0.010 0.000 0.967 36 R CB -0.076 30.222 30.300 -0.003 0.000 0.862 36 R HN 0.238 nan 8.270 nan 0.000 0.436 37 D N 0.787 121.143 120.400 -0.074 0.000 2.144 37 D HA -0.125 4.518 4.640 0.006 0.000 0.200 37 D C 1.899 178.115 176.300 -0.139 0.000 0.978 37 D CA 1.070 55.019 54.000 -0.084 0.000 0.833 37 D CB 0.004 40.758 40.800 -0.076 0.000 0.961 37 D HN 0.208 nan 8.370 nan 0.000 0.470 38 L N 0.804 121.852 121.223 -0.293 0.000 2.291 38 L HA -0.103 4.241 4.340 0.006 0.000 0.214 38 L C 1.800 178.501 176.870 -0.283 0.000 1.120 38 L CA 0.614 55.160 54.840 -0.490 0.000 0.799 38 L CB -0.088 41.209 42.059 -1.270 0.000 0.925 38 L HN -0.156 nan 8.230 nan 0.000 0.446 39 D N -0.287 120.035 120.400 -0.130 0.000 2.162 39 D HA -0.153 4.491 4.640 0.006 0.000 0.203 39 D C 1.849 178.187 176.300 0.063 0.000 0.967 39 D CA 0.934 54.955 54.000 0.036 0.000 0.840 39 D CB -0.081 40.752 40.800 0.055 0.000 0.972 39 D HN 0.318 nan 8.370 nan 0.000 0.482 40 N N 0.247 118.956 118.700 0.015 0.000 2.244 40 N HA -0.073 4.670 4.740 0.006 0.000 0.183 40 N C 1.952 177.484 175.510 0.037 0.000 1.016 40 N CA 0.054 53.118 53.050 0.023 0.000 0.866 40 N CB 0.180 38.667 38.487 -0.000 0.000 0.980 40 N HN 0.074 nan 8.380 nan 0.000 0.430 41 L N 0.777 122.018 121.223 0.031 0.000 1.994 41 L HA -0.227 4.116 4.340 0.006 0.000 0.208 41 L C 2.073 178.993 176.870 0.084 0.000 1.071 41 L CA 1.614 56.477 54.840 0.038 0.000 0.745 41 L CB -0.789 41.284 42.059 0.022 0.000 0.892 41 L HN 0.424 nan 8.230 nan 0.000 0.431 42 H N -0.632 118.444 119.070 0.011 0.000 2.353 42 H HA -0.189 4.368 4.556 0.003 0.000 0.298 42 H C 2.139 177.485 175.328 0.030 0.000 1.103 42 H CA 1.371 57.445 56.048 0.043 0.000 1.293 42 H CB 0.165 29.982 29.762 0.092 0.000 1.372 42 H HN 0.527 nan 8.280 nan 0.000 0.501 43 A N 0.365 123.276 122.820 0.151 0.000 1.902 43 A HA -0.198 4.126 4.320 0.006 0.000 0.217 43 A C 2.748 180.359 177.584 0.045 0.000 1.181 43 A CA 1.435 53.521 52.037 0.083 0.000 0.623 43 A CB -1.301 17.736 19.000 0.063 0.000 0.818 43 A HN 0.599 nan 8.150 nan 0.000 0.443 44 C N -0.453 118.868 119.300 0.034 0.000 2.436 44 C HA -0.053 4.411 4.460 0.006 0.000 0.277 44 C C 2.631 177.621 174.990 -0.000 0.000 1.241 44 C CA 1.264 60.289 59.018 0.013 0.000 1.721 44 C CB -1.550 26.194 27.740 0.006 0.000 2.043 44 C HN 0.585 nan 8.230 nan 0.000 0.472 45 L N 1.134 122.347 121.223 -0.015 0.000 2.141 45 L HA -0.088 4.255 4.340 0.006 0.000 0.209 45 L C 2.349 179.202 176.870 -0.028 0.000 1.094 45 L CA 1.354 56.172 54.840 -0.037 0.000 0.763 45 L CB -0.800 41.210 42.059 -0.082 0.000 0.908 45 L HN 0.445 nan 8.230 nan 0.000 0.437 46 N N 0.180 118.871 118.700 -0.014 0.000 2.309 46 N HA -0.176 4.567 4.740 0.006 0.000 0.182 46 N C 1.751 177.263 175.510 0.004 0.000 1.018 46 N CA 0.987 54.037 53.050 -0.001 0.000 0.876 46 N CB 0.003 38.503 38.487 0.022 0.000 0.972 46 N HN 0.364 nan 8.380 nan 0.000 0.434 47 K N 0.749 121.152 120.400 0.005 0.000 2.116 47 K HA 0.095 4.418 4.320 0.006 0.000 0.203 47 K C 1.892 178.493 176.600 0.001 0.000 1.052 47 K CA 0.739 57.029 56.287 0.006 0.000 0.952 47 K CB 0.079 32.583 32.500 0.008 0.000 0.729 47 K HN 0.019 nan 8.250 nan 0.000 0.446 48 A N 1.759 124.577 122.820 -0.003 0.000 1.877 48 A HA -0.164 4.159 4.320 0.006 0.000 0.216 48 A C 1.878 179.459 177.584 -0.005 0.000 1.186 48 A CA 1.560 53.594 52.037 -0.005 0.000 0.620 48 A CB -0.337 18.658 19.000 -0.009 0.000 0.822 48 A HN 0.270 nan 8.150 nan 0.000 0.443 49 K N -0.334 120.061 120.400 -0.008 0.000 2.032 49 K HA -0.061 4.262 4.320 0.006 0.000 0.209 49 K C 1.892 178.491 176.600 -0.002 0.000 1.048 49 K CA 1.446 57.729 56.287 -0.007 0.000 0.927 49 K CB -0.418 32.076 32.500 -0.010 0.000 0.712 49 K HN 0.450 nan 8.250 nan 0.000 0.441 50 L N 0.609 121.832 121.223 0.000 0.000 2.083 50 L HA -0.182 4.162 4.340 0.006 0.000 0.209 50 L C 2.444 179.316 176.870 0.003 0.000 1.083 50 L CA 1.226 56.068 54.840 0.003 0.000 0.752 50 L CB -0.706 41.356 42.059 0.005 0.000 0.899 50 L HN 0.260 nan 8.230 nan 0.000 0.433 51 T N -0.351 114.204 114.554 0.002 0.000 2.674 51 T HA -0.162 4.191 4.350 0.006 0.000 0.265 51 T C 2.007 176.708 174.700 0.002 0.000 1.039 51 T CA 1.533 63.635 62.100 0.002 0.000 1.150 51 T CB -0.221 68.648 68.868 0.002 0.000 0.864 51 T HN 0.059 nan 8.240 nan 0.000 0.427 52 V N 1.540 121.455 119.914 0.001 0.000 2.287 52 V HA -0.198 3.925 4.120 0.006 0.000 0.248 52 V C 2.716 178.812 176.094 0.003 0.000 1.053 52 V CA 1.978 64.279 62.300 0.002 0.000 1.027 52 V CB -0.974 30.849 31.823 0.000 0.000 0.646 52 V HN 0.426 nan 8.190 nan 0.000 0.447 53 S N -0.652 115.049 115.700 0.002 0.000 2.359 53 S HA -0.250 4.224 4.470 0.006 0.000 0.224 53 S C 2.152 176.754 174.600 0.004 0.000 1.035 53 S CA 1.851 60.053 58.200 0.003 0.000 1.018 53 S CB -0.369 62.833 63.200 0.003 0.000 0.876 53 S HN 0.478 nan 8.310 nan 0.000 0.448 54 R N 0.227 120.729 120.500 0.004 0.000 2.096 54 R HA 0.061 4.405 4.340 0.006 0.000 0.235 54 R C 2.440 178.744 176.300 0.005 0.000 1.127 54 R CA 1.092 57.194 56.100 0.005 0.000 0.968 54 R CB -0.202 30.101 30.300 0.004 0.000 0.861 54 R HN 0.276 nan 8.270 nan 0.000 0.440 55 M N -0.125 119.478 119.600 0.005 0.000 2.077 55 M HA -0.123 4.361 4.480 0.006 0.000 0.261 55 M C 2.089 178.394 176.300 0.008 0.000 1.070 55 M CA 1.562 56.865 55.300 0.006 0.000 1.125 55 M CB -0.354 32.250 32.600 0.006 0.000 1.339 55 M HN 0.027 nan 8.290 nan 0.000 0.409 56 V N -0.040 119.879 119.914 0.008 0.000 2.287 56 V HA -0.291 3.832 4.120 0.006 0.000 0.248 56 V C 2.325 178.425 176.094 0.010 0.000 1.053 56 V CA 2.218 64.524 62.300 0.010 0.000 1.027 56 V CB -1.194 30.634 31.823 0.008 0.000 0.646 56 V HN 0.490 nan 8.190 nan 0.000 0.447 57 T N -0.840 113.719 114.554 0.008 0.000 2.746 57 T HA -0.214 4.140 4.350 0.006 0.000 0.267 57 T C 2.140 176.845 174.700 0.008 0.000 1.039 57 T CA 1.898 64.002 62.100 0.007 0.000 1.142 57 T CB -0.337 68.535 68.868 0.006 0.000 0.866 57 T HN 0.511 nan 8.240 nan 0.000 0.444 58 S N 0.450 116.154 115.700 0.008 0.000 2.383 58 S HA -0.022 4.452 4.470 0.006 0.000 0.229 58 S C 2.001 176.607 174.600 0.011 0.000 1.030 58 S CA 0.882 59.087 58.200 0.008 0.000 1.002 58 S CB -0.453 62.751 63.200 0.007 0.000 0.829 58 S HN 0.394 nan 8.310 nan 0.000 0.467 59 L N 0.784 122.015 121.223 0.013 0.000 2.005 59 L HA 0.029 4.373 4.340 0.006 0.000 0.207 59 L C 2.159 179.041 176.870 0.021 0.000 1.072 59 L CA 1.133 55.984 54.840 0.018 0.000 0.744 59 L CB -0.348 41.723 42.059 0.021 0.000 0.895 59 L HN 0.333 nan 8.230 nan 0.000 0.433 60 L N -0.560 120.673 121.223 0.018 0.000 2.633 60 L HA -0.147 4.196 4.340 0.006 0.000 0.235 60 L C 1.764 178.643 176.870 0.014 0.000 1.163 60 L CA 0.702 55.552 54.840 0.017 0.000 0.859 60 L CB -0.363 41.704 42.059 0.012 0.000 0.973 60 L HN 0.367 nan 8.230 nan 0.000 0.451 61 E N -0.186 120.022 120.200 0.013 0.000 2.452 61 E HA 0.036 4.389 4.350 0.006 0.000 0.197 61 E C 0.176 176.784 176.600 0.013 0.000 1.022 61 E CA -0.024 56.383 56.400 0.011 0.000 0.890 61 E CB 0.431 30.137 29.700 0.009 0.000 0.918 61 E HN 0.361 nan 8.360 nan 0.000 0.496 62 K N 2.753 123.163 120.400 0.016 0.000 2.310 62 K HA 0.082 4.405 4.320 0.006 0.000 0.290 62 K C -1.793 174.820 176.600 0.022 0.000 1.077 62 K CA -1.392 54.905 56.287 0.017 0.000 0.922 62 K CB 1.030 33.541 32.500 0.018 0.000 1.057 62 K HN -0.073 nan 8.250 nan 0.000 0.479 63 P HA -0.258 nan 4.420 nan 0.000 0.218 63 P C 1.167 178.486 177.300 0.032 0.000 1.148 63 P CA 1.378 64.491 63.100 0.022 0.000 0.822 63 P CB 0.254 31.964 31.700 0.016 0.000 0.784 64 S N -0.492 115.226 115.700 0.030 0.000 2.368 64 S HA -0.094 4.379 4.470 0.006 0.000 0.224 64 S C 2.108 176.748 174.600 0.066 0.000 1.029 64 S CA 1.413 59.636 58.200 0.037 0.000 0.988 64 S CB -1.660 61.551 63.200 0.019 0.000 0.838 64 S HN 0.009 nan 8.310 nan 0.000 0.462 65 V N 1.647 121.598 119.914 0.063 0.000 2.379 65 V HA -0.055 4.068 4.120 0.006 0.000 0.245 65 V C 2.688 178.855 176.094 0.122 0.000 1.044 65 V CA 1.335 63.696 62.300 0.101 0.000 1.036 65 V CB -0.678 31.187 31.823 0.069 0.000 0.664 65 V HN 0.445 nan 8.190 nan 0.000 0.453 66 V N 0.592 120.548 119.914 0.070 0.000 2.343 66 V HA -0.247 3.876 4.120 0.006 0.000 0.247 66 V C 2.752 178.872 176.094 0.042 0.000 1.051 66 V CA 1.930 64.258 62.300 0.046 0.000 1.036 66 V CB -1.195 30.644 31.823 0.027 0.000 0.654 66 V HN 0.543 nan 8.190 nan 0.000 0.451 67 A N -0.538 122.317 122.820 0.057 0.000 1.883 67 A HA -0.301 4.022 4.320 0.006 0.000 0.217 67 A C 2.180 179.804 177.584 0.066 0.000 1.186 67 A CA 2.360 54.428 52.037 0.052 0.000 0.624 67 A CB -0.822 18.214 19.000 0.059 0.000 0.822 67 A HN 0.644 nan 8.150 nan 0.000 0.444 68 Y N 0.597 120.896 120.300 -0.000 0.000 2.089 68 Y HA -0.184 4.369 4.550 0.005 0.000 0.282 68 Y C 2.010 177.910 175.900 -0.000 0.000 1.139 68 Y CA 1.907 60.007 58.100 -0.000 0.000 1.123 68 Y CB -0.627 37.833 38.460 -0.000 0.000 0.980 68 Y HN 0.204 nan 8.280 nan 0.000 0.493 69 L N 0.105 121.216 121.223 -0.187 0.000 2.081 69 L HA -0.260 4.084 4.340 0.006 0.000 0.212 69 L C 2.410 179.153 176.870 -0.211 0.000 1.080 69 L CA 1.931 56.619 54.840 -0.253 0.000 0.754 69 L CB -0.592 41.436 42.059 -0.052 0.000 0.893 69 L HN 0.347 nan 8.230 nan 0.000 0.433 70 E N -0.733 119.391 120.200 -0.127 0.000 2.072 70 E HA -0.095 4.259 4.350 0.006 0.000 0.190 70 E C 1.633 178.167 176.600 -0.110 0.000 0.982 70 E CA 0.905 57.250 56.400 -0.091 0.000 0.803 70 E CB 0.049 29.722 29.700 -0.046 0.000 0.755 70 E HN 0.585 nan 8.360 nan 0.000 0.453 71 G N 0.662 109.385 108.800 -0.127 0.000 2.318 71 G HA2 -0.176 3.788 3.960 0.006 0.000 0.172 71 G HA3 -0.176 3.788 3.960 0.006 0.000 0.172 71 G C 0.106 174.978 174.900 -0.047 0.000 1.002 71 G CA -0.165 44.870 45.100 -0.108 0.000 0.697 71 G HN 0.072 nan 8.290 nan 0.000 0.483 72 K N 0.000 120.385 120.400 -0.025 0.000 0.000 72 K HA 0.000 4.323 4.320 0.006 0.000 0.000 72 K CA 0.000 56.287 56.287 -0.000 0.000 0.000 72 K CB 0.000 32.504 32.500 0.007 0.000 0.000 72 K HN 0.000 nan 8.250 nan 0.000 0.000