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 2az2_1_B DATA FIRST_RESID 2 DATA SEQUENCE PSKLALIQEL PDRIQTAVEA AMGMSYQDAP NNVRRDLDNL HACLNKAKLT DATA SEQUENCE VSRMVTSLLE KPSVVAYLEG 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 0.000 177.295 177.300 -0.009 0.000 0.000 2 P CA 0.000 63.096 63.100 -0.006 0.000 0.000 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.000 3 S N 1.295 116.987 115.700 -0.013 0.000 2.585 3 S HA 0.227 4.695 4.470 -0.003 0.000 0.273 3 S C 1.301 175.890 174.600 -0.017 0.000 1.339 3 S CA -0.363 57.824 58.200 -0.021 0.000 1.028 3 S CB 1.851 65.034 63.200 -0.028 0.000 0.906 3 S HN 0.413 nan 8.310 nan 0.000 0.528 4 K N 0.117 120.501 120.400 -0.026 0.000 2.113 4 K HA -0.148 4.170 4.320 -0.003 0.000 0.208 4 K C 1.810 178.409 176.600 -0.001 0.000 1.047 4 K CA 1.402 57.683 56.287 -0.010 0.000 0.928 4 K CB -0.541 31.942 32.500 -0.029 0.000 0.716 4 K HN 0.568 nan 8.250 nan 0.000 0.446 5 L N 0.621 121.834 121.223 -0.017 0.000 2.217 5 L HA 0.006 4.345 4.340 -0.003 0.000 0.211 5 L C 2.086 178.955 176.870 -0.001 0.000 1.107 5 L CA 1.350 56.187 54.840 -0.006 0.000 0.783 5 L CB -0.409 41.639 42.059 -0.017 0.000 0.919 5 L HN 0.076 nan 8.230 nan 0.000 0.442 6 A N -0.410 122.406 122.820 -0.005 0.000 1.898 6 A HA -0.089 4.229 4.320 -0.003 0.000 0.216 6 A C 2.066 179.651 177.584 0.002 0.000 1.181 6 A CA 1.509 53.545 52.037 -0.003 0.000 0.620 6 A CB -0.691 18.305 19.000 -0.006 0.000 0.819 6 A HN 0.375 nan 8.150 nan 0.000 0.442 7 L N -0.017 121.209 121.223 0.005 0.000 1.971 7 L HA -0.226 4.113 4.340 -0.003 0.000 0.215 7 L C 2.558 179.434 176.870 0.010 0.000 1.072 7 L CA 2.010 56.855 54.840 0.008 0.000 0.758 7 L CB -1.503 40.564 42.059 0.013 0.000 0.889 7 L HN 0.414 nan 8.230 nan 0.000 0.433 8 I N -0.632 119.947 120.570 0.015 0.000 2.208 8 I HA -0.331 3.838 4.170 -0.003 0.000 0.245 8 I C 2.507 178.631 176.117 0.011 0.000 1.097 8 I CA 1.081 62.391 61.300 0.016 0.000 1.363 8 I CB -0.270 37.744 38.000 0.024 0.000 1.051 8 I HN 0.403 nan 8.210 nan 0.000 0.413 9 Q N 0.326 120.132 119.800 0.009 0.000 2.364 9 Q HA -0.165 4.173 4.340 -0.003 0.000 0.207 9 Q C 1.473 177.476 176.000 0.005 0.000 0.970 9 Q CA 0.966 56.773 55.803 0.007 0.000 0.888 9 Q CB 0.050 28.791 28.738 0.004 0.000 0.951 9 Q HN 0.569 nan 8.270 nan 0.000 0.469 10 E N -0.260 119.942 120.200 0.005 0.000 2.476 10 E HA 0.047 4.396 4.350 -0.003 0.000 0.199 10 E C 1.514 178.116 176.600 0.003 0.000 1.021 10 E CA -0.184 56.218 56.400 0.003 0.000 0.907 10 E CB 0.327 30.029 29.700 0.002 0.000 0.974 10 E HN 0.244 nan 8.360 nan 0.000 0.489 11 L N 2.087 123.312 121.223 0.004 0.000 1.971 11 L HA -0.180 4.158 4.340 -0.003 0.000 0.215 11 L C -0.475 176.396 176.870 0.002 0.000 1.072 11 L CA 1.726 56.569 54.840 0.003 0.000 0.758 11 L CB -1.399 40.663 42.059 0.005 0.000 0.889 11 L HN 0.176 nan 8.230 nan 0.000 0.433 12 P HA -0.193 nan 4.420 nan 0.000 0.215 12 P C 0.676 177.977 177.300 0.000 0.000 1.157 12 P CA 1.828 64.929 63.100 0.001 0.000 0.874 12 P CB -0.160 31.542 31.700 0.003 0.000 0.790 13 D N 0.150 120.550 120.400 0.001 0.000 2.092 13 D HA -0.165 4.474 4.640 -0.003 0.000 0.193 13 D C 2.201 178.500 176.300 -0.001 0.000 0.994 13 D CA 1.235 55.235 54.000 0.001 0.000 0.828 13 D CB -0.909 39.891 40.800 0.001 0.000 0.963 13 D HN 0.240 nan 8.370 nan 0.000 0.450 14 R N 0.232 120.731 120.500 -0.001 0.000 2.083 14 R HA -0.072 4.267 4.340 -0.003 0.000 0.237 14 R C 2.442 178.740 176.300 -0.004 0.000 1.137 14 R CA 0.777 56.876 56.100 -0.002 0.000 0.951 14 R CB -0.312 29.988 30.300 -0.001 0.000 0.851 14 R HN 0.201 nan 8.270 nan 0.000 0.434 15 I N 1.178 121.745 120.570 -0.005 0.000 2.208 15 I HA -0.296 3.873 4.170 -0.003 0.000 0.245 15 I C 2.533 178.643 176.117 -0.011 0.000 1.097 15 I CA 1.515 62.810 61.300 -0.008 0.000 1.363 15 I CB -0.876 37.120 38.000 -0.008 0.000 1.051 15 I HN 0.241 nan 8.210 nan 0.000 0.413 16 Q N 1.269 121.064 119.800 -0.008 0.000 2.030 16 Q HA -0.185 4.153 4.340 -0.003 0.000 0.204 16 Q C 2.141 178.136 176.000 -0.009 0.000 0.986 16 Q CA 2.897 58.694 55.803 -0.009 0.000 0.843 16 Q CB -0.685 28.051 28.738 -0.004 0.000 0.904 16 Q HN 0.424 nan 8.270 nan 0.000 0.420 17 T N 0.714 115.264 114.554 -0.005 0.000 2.665 17 T HA -0.211 4.137 4.350 -0.003 0.000 0.268 17 T C 1.752 176.448 174.700 -0.006 0.000 1.035 17 T CA 1.880 63.978 62.100 -0.004 0.000 1.151 17 T CB -0.847 68.020 68.868 -0.002 0.000 0.862 17 T HN 0.511 nan 8.240 nan 0.000 0.438 18 A N 0.614 123.429 122.820 -0.008 0.000 1.940 18 A HA -0.063 4.256 4.320 -0.003 0.000 0.219 18 A C 2.530 180.105 177.584 -0.016 0.000 1.176 18 A CA 1.560 53.591 52.037 -0.010 0.000 0.631 18 A CB -0.775 18.218 19.000 -0.011 0.000 0.814 18 A HN 0.405 nan 8.150 nan 0.000 0.446 19 V N 0.714 120.615 119.914 -0.022 0.000 2.725 19 V HA -0.173 3.945 4.120 -0.003 0.000 0.247 19 V C 2.341 178.414 176.094 -0.035 0.000 1.058 19 V CA 1.478 63.756 62.300 -0.036 0.000 1.080 19 V CB -0.749 31.043 31.823 -0.052 0.000 0.713 19 V HN 0.901 nan 8.190 nan 0.000 0.465 20 E N 2.385 122.572 120.200 -0.021 0.000 2.095 20 E HA -0.362 3.986 4.350 -0.003 0.000 0.212 20 E C 2.145 178.747 176.600 0.003 0.000 1.044 20 E CA 2.144 58.539 56.400 -0.008 0.000 0.857 20 E CB -0.751 28.950 29.700 0.002 0.000 0.764 20 E HN 0.455 nan 8.360 nan 0.000 0.462 21 A N 2.053 124.876 122.820 0.005 0.000 1.869 21 A HA -0.222 4.096 4.320 -0.003 0.000 0.218 21 A C 2.641 180.239 177.584 0.022 0.000 1.203 21 A CA 3.131 55.177 52.037 0.014 0.000 0.638 21 A CB -1.341 17.664 19.000 0.009 0.000 0.831 21 A HN 0.564 nan 8.150 nan 0.000 0.450 22 A N -0.934 121.890 122.820 0.006 0.000 1.865 22 A HA -0.164 4.154 4.320 -0.003 0.000 0.217 22 A C 2.334 179.936 177.584 0.029 0.000 1.191 22 A CA 2.082 54.124 52.037 0.008 0.000 0.623 22 A CB -0.615 18.372 19.000 -0.021 0.000 0.826 22 A HN 0.562 nan 8.150 nan 0.000 0.444 23 M N -0.694 118.889 119.600 -0.030 0.000 2.080 23 M HA -0.131 4.347 4.480 -0.003 0.000 0.260 23 M C 2.128 178.548 176.300 0.201 0.000 1.068 23 M CA 1.509 56.776 55.300 -0.055 0.000 1.109 23 M CB -0.721 31.730 32.600 -0.247 0.000 1.342 23 M HN 0.510 nan 8.290 nan 0.000 0.405 24 G N 0.195 109.066 108.800 0.117 0.000 2.740 24 G HA2 -0.035 3.923 3.960 -0.003 0.000 0.208 24 G HA3 -0.035 3.923 3.960 -0.003 0.000 0.208 24 G C 0.557 175.529 174.900 0.120 0.000 1.148 24 G CA -0.186 44.984 45.100 0.118 0.000 0.795 24 G HN 0.359 nan 8.290 nan 0.000 0.526 25 M N 0.928 120.626 119.600 0.163 0.000 2.243 25 M HA 0.368 4.846 4.480 -0.003 0.000 0.341 25 M C 0.129 176.556 176.300 0.212 0.000 1.130 25 M CA -0.116 55.287 55.300 0.172 0.000 1.162 25 M CB 1.047 33.754 32.600 0.179 0.000 1.497 25 M HN 0.009 nan 8.290 nan 0.000 0.456 26 S N 3.779 119.569 115.700 0.150 0.000 2.437 26 S HA 0.456 4.924 4.470 -0.003 0.000 0.305 26 S C -0.852 173.842 174.600 0.156 0.000 1.109 26 S CA -0.664 57.571 58.200 0.058 0.000 1.099 26 S CB 0.355 63.560 63.200 0.008 0.000 1.004 26 S HN 0.737 nan 8.310 nan 0.000 0.475 27 Y N 2.976 123.282 120.300 0.009 0.000 2.712 27 Y HA 0.444 4.992 4.550 -0.004 0.000 0.250 27 Y C 1.310 177.209 175.900 -0.001 0.000 1.101 27 Y CA -0.747 57.357 58.100 0.006 0.000 1.118 27 Y CB -0.323 38.143 38.460 0.011 0.000 1.203 27 Y HN 0.470 nan 8.280 nan 0.000 0.587 28 Q N 1.828 121.557 119.800 -0.120 0.000 2.197 28 Q HA -0.182 4.156 4.340 -0.003 0.000 0.207 28 Q C 0.823 176.812 176.000 -0.019 0.000 0.984 28 Q CA 2.021 57.759 55.803 -0.109 0.000 0.869 28 Q CB -0.123 28.557 28.738 -0.097 0.000 0.906 28 Q HN 0.827 nan 8.270 nan 0.000 0.426 29 D N -0.914 119.499 120.400 0.022 0.000 2.340 29 D HA 0.156 4.794 4.640 -0.003 0.000 0.217 29 D C 0.136 176.470 176.300 0.057 0.000 1.081 29 D CA -0.019 54.000 54.000 0.032 0.000 0.842 29 D CB 0.046 40.862 40.800 0.027 0.000 0.934 29 D HN -0.024 nan 8.370 nan 0.000 0.511 30 A N 1.551 124.431 122.820 0.101 0.000 2.407 30 A HA 0.463 4.781 4.320 -0.003 0.000 0.248 30 A C -2.173 175.458 177.584 0.079 0.000 1.082 30 A CA -0.903 51.201 52.037 0.112 0.000 0.785 30 A CB -0.044 19.076 19.000 0.200 0.000 1.020 30 A HN 0.043 nan 8.150 nan 0.000 0.489 31 P HA 0.084 nan 4.420 nan 0.000 0.273 31 P C 1.074 178.399 177.300 0.042 0.000 1.250 31 P CA -0.602 62.520 63.100 0.037 0.000 0.793 31 P CB 0.490 32.204 31.700 0.024 0.000 1.011 32 N N 1.364 120.083 118.700 0.031 0.000 2.013 32 N HA -0.212 4.527 4.740 -0.003 0.000 0.195 32 N C 1.358 176.884 175.510 0.027 0.000 1.051 32 N CA 1.967 55.035 53.050 0.031 0.000 0.851 32 N CB -0.391 38.109 38.487 0.021 0.000 1.044 32 N HN 0.462 nan 8.380 nan 0.000 0.422 33 N N 1.107 119.817 118.700 0.016 0.000 2.104 33 N HA -0.137 4.601 4.740 -0.003 0.000 0.190 33 N C 1.883 177.394 175.510 0.001 0.000 1.024 33 N CA 1.566 54.621 53.050 0.008 0.000 0.853 33 N CB -1.043 37.446 38.487 0.004 0.000 1.008 33 N HN 0.101 nan 8.380 nan 0.000 0.424 34 V N 0.860 120.774 119.914 0.000 0.000 2.343 34 V HA -0.148 3.971 4.120 -0.003 0.000 0.247 34 V C 2.826 178.900 176.094 -0.034 0.000 1.051 34 V CA 1.797 64.085 62.300 -0.021 0.000 1.036 34 V CB -0.735 31.080 31.823 -0.014 0.000 0.654 34 V HN 0.375 nan 8.190 nan 0.000 0.451 35 R N -0.005 120.514 120.500 0.032 0.000 2.091 35 R HA -0.197 4.141 4.340 -0.003 0.000 0.238 35 R C 2.523 178.861 176.300 0.063 0.000 1.136 35 R CA 1.827 57.992 56.100 0.109 0.000 0.959 35 R CB -0.207 30.188 30.300 0.158 0.000 0.856 35 R HN 0.379 nan 8.270 nan 0.000 0.437 36 R N 0.145 120.667 120.500 0.036 0.000 2.105 36 R HA -0.120 4.218 4.340 -0.003 0.000 0.239 36 R C 1.916 178.215 176.300 -0.003 0.000 1.135 36 R CA 1.872 57.986 56.100 0.024 0.000 0.967 36 R CB -0.139 30.172 30.300 0.017 0.000 0.861 36 R HN 0.339 nan 8.270 nan 0.000 0.442 37 D N 0.283 120.664 120.400 -0.032 0.000 2.097 37 D HA -0.119 4.519 4.640 -0.003 0.000 0.197 37 D C 1.885 178.126 176.300 -0.099 0.000 0.984 37 D CA 1.079 55.046 54.000 -0.054 0.000 0.826 37 D CB -0.009 40.756 40.800 -0.058 0.000 0.973 37 D HN 0.212 nan 8.370 nan 0.000 0.460 38 L N 0.893 121.989 121.223 -0.211 0.000 2.201 38 L HA -0.136 4.203 4.340 -0.003 0.000 0.212 38 L C 1.876 178.643 176.870 -0.171 0.000 1.105 38 L CA 0.722 55.328 54.840 -0.390 0.000 0.775 38 L CB -0.217 41.187 42.059 -1.093 0.000 0.913 38 L HN -0.110 nan 8.230 nan 0.000 0.440 39 D N -0.109 120.284 120.400 -0.011 0.000 2.117 39 D HA -0.181 4.457 4.640 -0.003 0.000 0.198 39 D C 1.860 178.222 176.300 0.104 0.000 0.982 39 D CA 1.086 55.159 54.000 0.123 0.000 0.828 39 D CB -0.210 40.655 40.800 0.108 0.000 0.967 39 D HN 0.341 nan 8.370 nan 0.000 0.464 40 N N 0.281 119.007 118.700 0.044 0.000 2.149 40 N HA -0.111 4.627 4.740 -0.003 0.000 0.188 40 N C 2.020 177.553 175.510 0.038 0.000 1.019 40 N CA 0.239 53.310 53.050 0.036 0.000 0.857 40 N CB 0.035 38.528 38.487 0.010 0.000 0.997 40 N HN 0.066 nan 8.380 nan 0.000 0.426 41 L N 0.648 121.882 121.223 0.018 0.000 2.012 41 L HA -0.260 4.079 4.340 -0.003 0.000 0.210 41 L C 2.391 179.280 176.870 0.031 0.000 1.073 41 L CA 1.572 56.413 54.840 0.002 0.000 0.748 41 L CB -0.727 41.311 42.059 -0.035 0.000 0.891 41 L HN 0.456 nan 8.230 nan 0.000 0.431 42 H N -0.291 118.783 119.070 0.006 0.000 2.319 42 H HA -0.199 4.355 4.556 -0.002 0.000 0.297 42 H C 2.103 177.447 175.328 0.026 0.000 1.097 42 H CA 1.847 57.917 56.048 0.036 0.000 1.285 42 H CB 0.180 29.991 29.762 0.081 0.000 1.368 42 H HN 0.521 nan 8.280 nan 0.000 0.495 43 A N 0.088 122.999 122.820 0.153 0.000 1.902 43 A HA -0.199 4.119 4.320 -0.003 0.000 0.217 43 A C 2.902 180.510 177.584 0.039 0.000 1.181 43 A CA 1.505 53.595 52.037 0.089 0.000 0.623 43 A CB -1.429 17.612 19.000 0.068 0.000 0.818 43 A HN 0.626 nan 8.150 nan 0.000 0.443 44 C N -0.306 119.007 119.300 0.023 0.000 2.413 44 C HA -0.077 4.381 4.460 -0.003 0.000 0.277 44 C C 2.662 177.642 174.990 -0.016 0.000 1.228 44 C CA 1.270 60.289 59.018 0.001 0.000 1.731 44 C CB -1.573 26.164 27.740 -0.005 0.000 2.042 44 C HN 0.592 nan 8.230 nan 0.000 0.468 45 L N 0.742 121.940 121.223 -0.041 0.000 2.083 45 L HA -0.143 4.195 4.340 -0.003 0.000 0.209 45 L C 2.343 179.181 176.870 -0.054 0.000 1.083 45 L CA 2.150 56.951 54.840 -0.065 0.000 0.752 45 L CB -1.000 40.984 42.059 -0.124 0.000 0.899 45 L HN 0.495 nan 8.230 nan 0.000 0.433 46 N N 0.074 118.749 118.700 -0.042 0.000 2.120 46 N HA -0.214 4.524 4.740 -0.003 0.000 0.188 46 N C 1.895 177.405 175.510 0.000 0.000 1.024 46 N CA 1.069 54.112 53.050 -0.011 0.000 0.852 46 N CB 0.040 38.547 38.487 0.033 0.000 1.003 46 N HN 0.186 nan 8.380 nan 0.000 0.424 47 K N 0.308 120.711 120.400 0.005 0.000 2.097 47 K HA -0.054 4.264 4.320 -0.003 0.000 0.205 47 K C 1.886 178.485 176.600 -0.001 0.000 1.050 47 K CA 1.117 57.407 56.287 0.005 0.000 0.938 47 K CB -0.100 32.405 32.500 0.008 0.000 0.718 47 K HN 0.164 nan 8.250 nan 0.000 0.442 48 A N 1.853 124.669 122.820 -0.007 0.000 1.865 48 A HA -0.237 4.081 4.320 -0.003 0.000 0.217 48 A C 2.062 179.641 177.584 -0.008 0.000 1.191 48 A CA 2.011 54.042 52.037 -0.009 0.000 0.623 48 A CB -0.608 18.384 19.000 -0.015 0.000 0.826 48 A HN 0.428 nan 8.150 nan 0.000 0.444 49 K N -0.216 120.177 120.400 -0.012 0.000 2.032 49 K HA -0.119 4.199 4.320 -0.003 0.000 0.209 49 K C 1.881 178.479 176.600 -0.003 0.000 1.048 49 K CA 1.727 58.008 56.287 -0.010 0.000 0.927 49 K CB -0.386 32.105 32.500 -0.015 0.000 0.712 49 K HN 0.470 nan 8.250 nan 0.000 0.441 50 L N 0.449 121.672 121.223 0.000 0.000 2.093 50 L HA -0.138 4.200 4.340 -0.003 0.000 0.208 50 L C 2.422 179.294 176.870 0.003 0.000 1.085 50 L CA 1.446 56.288 54.840 0.004 0.000 0.755 50 L CB -0.672 41.392 42.059 0.008 0.000 0.904 50 L HN 0.286 nan 8.230 nan 0.000 0.435 51 T N -0.448 114.107 114.554 0.002 0.000 2.777 51 T HA -0.122 4.226 4.350 -0.003 0.000 0.266 51 T C 2.029 176.730 174.700 0.001 0.000 1.040 51 T CA 1.210 63.311 62.100 0.002 0.000 1.141 51 T CB -0.140 68.728 68.868 0.001 0.000 0.868 51 T HN 0.065 nan 8.240 nan 0.000 0.444 52 V N 1.431 121.345 119.914 0.000 0.000 2.358 52 V HA -0.140 3.978 4.120 -0.003 0.000 0.246 52 V C 2.694 178.790 176.094 0.002 0.000 1.047 52 V CA 1.591 63.892 62.300 0.001 0.000 1.035 52 V CB -0.788 31.035 31.823 -0.001 0.000 0.658 52 V HN 0.420 nan 8.190 nan 0.000 0.452 53 S N -0.287 115.414 115.700 0.002 0.000 2.353 53 S HA -0.260 4.209 4.470 -0.003 0.000 0.222 53 S C 2.129 176.732 174.600 0.005 0.000 1.035 53 S CA 1.875 60.077 58.200 0.004 0.000 1.025 53 S CB -0.342 62.860 63.200 0.004 0.000 0.902 53 S HN 0.461 nan 8.310 nan 0.000 0.440 54 R N 0.517 121.019 120.500 0.004 0.000 2.094 54 R HA -0.089 4.250 4.340 -0.003 0.000 0.239 54 R C 2.419 178.722 176.300 0.005 0.000 1.137 54 R CA 1.805 57.908 56.100 0.005 0.000 0.943 54 R CB -0.457 29.846 30.300 0.004 0.000 0.850 54 R HN 0.300 nan 8.270 nan 0.000 0.433 55 M N -0.082 119.520 119.600 0.004 0.000 2.149 55 M HA -0.143 4.335 4.480 -0.003 0.000 0.261 55 M C 1.775 178.079 176.300 0.007 0.000 1.064 55 M CA 1.610 56.913 55.300 0.005 0.000 1.102 55 M CB -0.128 32.474 32.600 0.004 0.000 1.369 55 M HN 0.027 nan 8.290 nan 0.000 0.408 56 V N -0.685 119.233 119.914 0.007 0.000 2.270 56 V HA -0.265 3.854 4.120 -0.003 0.000 0.245 56 V C 2.217 178.317 176.094 0.010 0.000 1.043 56 V CA 2.258 64.564 62.300 0.009 0.000 1.014 56 V CB -1.260 30.568 31.823 0.008 0.000 0.645 56 V HN 0.517 nan 8.190 nan 0.000 0.447 57 T N -0.325 114.233 114.554 0.008 0.000 2.635 57 T HA -0.271 4.077 4.350 -0.003 0.000 0.267 57 T C 2.156 176.861 174.700 0.008 0.000 1.040 57 T CA 2.162 64.267 62.100 0.008 0.000 1.156 57 T CB -0.470 68.402 68.868 0.007 0.000 0.863 57 T HN 0.535 nan 8.240 nan 0.000 0.430 58 S N 0.618 116.322 115.700 0.008 0.000 2.380 58 S HA -0.117 4.351 4.470 -0.003 0.000 0.229 58 S C 2.034 176.640 174.600 0.009 0.000 1.043 58 S CA 1.225 59.430 58.200 0.007 0.000 1.038 58 S CB -0.552 62.652 63.200 0.006 0.000 0.872 58 S HN 0.446 nan 8.310 nan 0.000 0.456 59 L N 0.528 121.758 121.223 0.011 0.000 2.056 59 L HA 0.017 4.356 4.340 -0.003 0.000 0.207 59 L C 2.325 179.207 176.870 0.020 0.000 1.078 59 L CA 1.057 55.906 54.840 0.016 0.000 0.749 59 L CB -0.372 41.698 42.059 0.019 0.000 0.901 59 L HN 0.358 nan 8.230 nan 0.000 0.433 60 L N -0.702 120.531 121.223 0.017 0.000 2.362 60 L HA -0.147 4.191 4.340 -0.003 0.000 0.219 60 L C 1.997 178.877 176.870 0.015 0.000 1.134 60 L CA 0.820 55.671 54.840 0.017 0.000 0.807 60 L CB -0.392 41.675 42.059 0.014 0.000 0.927 60 L HN 0.315 nan 8.230 nan 0.000 0.447 61 E N 0.113 120.321 120.200 0.013 0.000 2.442 61 E HA -0.014 4.334 4.350 -0.003 0.000 0.195 61 E C 0.244 176.851 176.600 0.012 0.000 1.030 61 E CA 0.133 56.540 56.400 0.011 0.000 0.869 61 E CB 0.218 29.923 29.700 0.009 0.000 0.857 61 E HN 0.368 nan 8.360 nan 0.000 0.505 62 K N 2.796 123.205 120.400 0.015 0.000 2.292 62 K HA 0.055 4.373 4.320 -0.003 0.000 0.290 62 K C -1.755 174.858 176.600 0.021 0.000 1.083 62 K CA -1.314 54.983 56.287 0.016 0.000 0.918 62 K CB 0.872 33.381 32.500 0.016 0.000 1.089 62 K HN -0.057 nan 8.250 nan 0.000 0.473 63 P HA -0.305 nan 4.420 nan 0.000 0.215 63 P C 1.318 178.637 177.300 0.031 0.000 1.157 63 P CA 1.625 64.737 63.100 0.021 0.000 0.874 63 P CB 0.154 31.863 31.700 0.016 0.000 0.790 64 S N -0.287 115.431 115.700 0.030 0.000 2.374 64 S HA -0.141 4.327 4.470 -0.003 0.000 0.227 64 S C 2.139 176.778 174.600 0.065 0.000 1.037 64 S CA 1.914 60.137 58.200 0.039 0.000 1.024 64 S CB -1.849 61.365 63.200 0.023 0.000 0.861 64 S HN 0.017 nan 8.310 nan 0.000 0.456 65 V N 1.741 121.690 119.914 0.058 0.000 2.307 65 V HA -0.109 4.009 4.120 -0.003 0.000 0.245 65 V C 2.710 178.876 176.094 0.120 0.000 1.045 65 V CA 1.599 63.953 62.300 0.090 0.000 1.024 65 V CB -0.910 30.948 31.823 0.058 0.000 0.651 65 V HN 0.476 nan 8.190 nan 0.000 0.449 66 V N 0.534 120.491 119.914 0.071 0.000 2.469 66 V HA -0.263 3.855 4.120 -0.003 0.000 0.251 66 V C 2.710 178.831 176.094 0.045 0.000 1.064 66 V CA 1.930 64.260 62.300 0.051 0.000 1.066 66 V CB -1.205 30.636 31.823 0.030 0.000 0.667 66 V HN 0.556 nan 8.190 nan 0.000 0.461 67 A N -0.614 122.240 122.820 0.057 0.000 1.877 67 A HA -0.269 4.049 4.320 -0.003 0.000 0.216 67 A C 2.174 179.787 177.584 0.049 0.000 1.186 67 A CA 2.063 54.127 52.037 0.045 0.000 0.620 67 A CB -0.780 18.251 19.000 0.053 0.000 0.822 67 A HN 0.642 nan 8.150 nan 0.000 0.443 68 Y N 0.659 120.958 120.300 -0.000 0.000 2.181 68 Y HA -0.076 4.474 4.550 0.000 0.000 0.288 68 Y C 1.588 177.488 175.900 -0.000 0.000 1.146 68 Y CA 1.653 59.753 58.100 -0.000 0.000 1.164 68 Y CB -0.243 38.217 38.460 -0.000 0.000 0.982 68 Y HN 0.186 nan 8.280 nan 0.000 0.515 69 L N 0.450 121.609 121.223 -0.106 0.000 2.675 69 L HA -0.011 4.328 4.340 -0.003 0.000 0.239 69 L C 1.109 177.891 176.870 -0.146 0.000 1.151 69 L CA 0.857 55.598 54.840 -0.165 0.000 0.905 69 L CB -0.330 41.727 42.059 -0.002 0.000 1.057 69 L HN 0.351 nan 8.230 nan 0.000 0.435 70 E N -0.607 119.509 120.200 -0.140 0.000 2.572 70 E HA 0.285 4.633 4.350 -0.003 0.000 0.220 70 E C 0.695 177.233 176.600 -0.103 0.000 0.945 70 E CA 0.273 56.617 56.400 -0.093 0.000 1.070 70 E CB 1.192 30.865 29.700 -0.045 0.000 1.090 70 E HN 0.384 nan 8.360 nan 0.000 0.506 71 G N 0.000 108.709 108.800 -0.151 0.000 5.446 71 G HA2 0.000 3.958 3.960 -0.003 0.000 0.244 71 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 71 G CA 0.000 45.029 45.100 -0.118 0.000 0.502 71 G HN 0.000 nan 8.290 nan 0.000 0.925