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 2eky_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRKVVAEVSI IPLGKGASVS KYVKKAIEVF KKYDLKVETN AMGTVLEGDL DATA SEQUENCE DEILKAFKEA HSTVLNDVDR VVSSLKIDER KDKENTIERK LKAIGEL 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.304 176.300 0.007 0.000 1.140 4 M CA 0.000 55.307 55.300 0.011 0.000 0.988 4 M CB 0.000 32.606 32.600 0.011 0.000 1.302 5 R N 3.716 124.219 120.500 0.006 0.000 2.477 5 R HA 0.451 4.790 4.340 -0.002 0.000 0.285 5 R C -0.952 175.345 176.300 -0.004 0.000 1.415 5 R CA -0.500 55.599 56.100 -0.000 0.000 1.446 5 R CB 0.778 31.077 30.300 -0.001 0.000 1.110 5 R HN 0.811 nan 8.270 nan 0.000 0.590 6 K N 3.088 123.485 120.400 -0.005 0.000 2.350 6 K HA 0.206 4.525 4.320 -0.002 0.000 0.279 6 K C -0.387 176.202 176.600 -0.018 0.000 1.027 6 K CA -0.315 55.967 56.287 -0.010 0.000 0.969 6 K CB 0.850 33.346 32.500 -0.007 0.000 0.954 6 K HN 0.342 nan 8.250 nan 0.000 0.474 7 V N 0.360 120.258 119.914 -0.027 0.000 3.181 7 V HA 0.625 4.743 4.120 -0.002 0.000 0.308 7 V C -1.162 174.904 176.094 -0.046 0.000 1.214 7 V CA -1.058 61.220 62.300 -0.037 0.000 1.053 7 V CB 1.955 33.750 31.823 -0.046 0.000 1.069 7 V HN 0.429 nan 8.190 nan 0.000 0.441 8 V N 1.367 121.249 119.914 -0.053 0.000 2.555 8 V HA 0.977 5.096 4.120 -0.002 0.000 0.302 8 V C 0.429 176.476 176.094 -0.080 0.000 1.038 8 V CA 0.427 62.691 62.300 -0.061 0.000 0.887 8 V CB 1.113 32.906 31.823 -0.049 0.000 0.991 8 V HN 1.588 nan 8.190 nan 0.000 0.434 9 A N 3.785 126.543 122.820 -0.103 0.000 2.569 9 A HA 0.920 5.239 4.320 -0.002 0.000 0.290 9 A C -1.026 176.475 177.584 -0.139 0.000 1.136 9 A CA -0.654 51.306 52.037 -0.129 0.000 0.710 9 A CB 2.071 20.974 19.000 -0.161 0.000 1.303 9 A HN 0.781 nan 8.150 nan 0.000 0.413 10 E N 0.096 120.211 120.200 -0.141 0.000 2.272 10 E HA 0.617 4.965 4.350 -0.002 0.000 0.269 10 E C -1.941 174.585 176.600 -0.123 0.000 0.877 10 E CA -0.513 55.815 56.400 -0.121 0.000 0.755 10 E CB 2.139 31.793 29.700 -0.077 0.000 1.192 10 E HN 0.447 nan 8.360 nan 0.000 0.422 11 V N 3.040 122.899 119.914 -0.090 0.000 2.540 11 V HA 0.512 4.630 4.120 -0.002 0.000 0.302 11 V C -0.661 175.507 176.094 0.122 0.000 1.035 11 V CA -0.621 61.699 62.300 0.033 0.000 0.873 11 V CB 1.741 33.622 31.823 0.096 0.000 0.992 11 V HN 0.732 nan 8.190 nan 0.000 0.428 12 S N 5.314 121.115 115.700 0.169 0.000 2.557 12 S HA 0.820 5.289 4.470 -0.002 0.000 0.291 12 S C -1.108 173.613 174.600 0.202 0.000 1.116 12 S CA -0.647 57.647 58.200 0.156 0.000 0.992 12 S CB 1.555 64.813 63.200 0.096 0.000 1.028 12 S HN 0.505 nan 8.310 nan 0.000 0.484 13 I N 3.204 123.884 120.570 0.183 0.000 2.436 13 I HA 0.451 4.619 4.170 -0.002 0.000 0.289 13 I C -0.906 175.283 176.117 0.119 0.000 1.010 13 I CA -0.860 60.540 61.300 0.166 0.000 1.098 13 I CB 1.820 39.912 38.000 0.154 0.000 1.266 13 I HN 0.635 nan 8.210 nan 0.000 0.434 14 I N 8.377 129.010 120.570 0.105 0.000 2.359 14 I HA 0.329 4.498 4.170 -0.002 0.000 0.284 14 I C -2.352 173.800 176.117 0.058 0.000 1.018 14 I CA -1.794 59.554 61.300 0.080 0.000 1.173 14 I CB 1.520 39.563 38.000 0.071 0.000 1.326 14 I HN 0.227 nan 8.210 nan 0.000 0.462 15 P HA 0.291 nan 4.420 nan 0.000 0.290 15 P C -0.881 176.429 177.300 0.016 0.000 1.276 15 P CA -0.418 62.687 63.100 0.008 0.000 0.808 15 P CB 1.591 33.307 31.700 0.027 0.000 0.966 16 L N 3.149 124.360 121.223 -0.019 0.000 2.360 16 L HA 0.506 4.844 4.340 -0.002 0.000 0.265 16 L C 1.052 177.908 176.870 -0.023 0.000 1.066 16 L CA -0.170 54.667 54.840 -0.004 0.000 0.929 16 L CB 0.796 42.853 42.059 -0.003 0.000 1.306 16 L HN 0.495 nan 8.230 nan 0.000 0.434 17 G N 1.237 110.040 108.800 0.006 0.000 3.016 17 G HA2 0.436 4.395 3.960 -0.002 0.000 0.270 17 G HA3 0.436 4.395 3.960 -0.002 0.000 0.270 17 G C 0.188 175.107 174.900 0.032 0.000 1.352 17 G CA -0.425 44.678 45.100 0.006 0.000 1.060 17 G HN 0.413 nan 8.290 nan 0.000 0.538 18 K N -0.427 119.996 120.400 0.038 0.000 2.373 18 K HA 0.218 4.536 4.320 -0.002 0.000 0.202 18 K C 0.866 177.493 176.600 0.045 0.000 1.025 18 K CA -0.092 56.216 56.287 0.034 0.000 1.115 18 K CB 1.192 33.704 32.500 0.020 0.000 0.858 18 K HN 0.418 nan 8.250 nan 0.000 0.525 19 G N -0.232 108.611 108.800 0.072 0.000 2.552 19 G HA2 0.440 4.399 3.960 -0.002 0.000 0.324 19 G HA3 0.440 4.399 3.960 -0.002 0.000 0.324 19 G C 0.431 175.363 174.900 0.053 0.000 1.217 19 G CA -0.366 44.772 45.100 0.062 0.000 0.989 19 G HN 0.051 nan 8.290 nan 0.000 0.490 20 A N -0.651 122.185 122.820 0.028 0.000 2.095 20 A HA 0.405 4.723 4.320 -0.002 0.000 0.212 20 A C 1.540 179.127 177.584 0.004 0.000 1.162 20 A CA 0.918 52.965 52.037 0.018 0.000 0.753 20 A CB -0.116 18.888 19.000 0.007 0.000 0.840 20 A HN 0.737 nan 8.150 nan 0.000 0.468 21 S N 0.571 116.257 115.700 -0.023 0.000 2.399 21 S HA 0.341 4.810 4.470 -0.002 0.000 0.301 21 S C 1.035 175.565 174.600 -0.117 0.000 1.093 21 S CA 0.034 58.187 58.200 -0.080 0.000 1.077 21 S CB 0.725 63.845 63.200 -0.133 0.000 0.980 21 S HN 0.769 nan 8.310 nan 0.000 0.494 22 V N 3.602 123.492 119.914 -0.039 0.000 2.949 22 V HA 0.079 4.198 4.120 -0.002 0.000 0.245 22 V C 2.156 178.232 176.094 -0.030 0.000 1.086 22 V CA 1.165 63.493 62.300 0.047 0.000 1.097 22 V CB -0.969 30.916 31.823 0.102 0.000 0.762 22 V HN 0.849 nan 8.190 nan 0.000 0.470 23 S N 1.361 117.028 115.700 -0.054 0.000 2.402 23 S HA -0.353 4.116 4.470 -0.002 0.000 0.233 23 S C 2.004 176.541 174.600 -0.105 0.000 1.030 23 S CA 2.173 60.344 58.200 -0.048 0.000 1.003 23 S CB -0.792 62.385 63.200 -0.040 0.000 0.813 23 S HN 0.781 nan 8.310 nan 0.000 0.477 24 K N 0.503 120.758 120.400 -0.242 0.000 2.044 24 K HA -0.203 4.115 4.320 -0.002 0.000 0.210 24 K C 1.855 178.300 176.600 -0.258 0.000 1.049 24 K CA 1.918 58.011 56.287 -0.324 0.000 0.927 24 K CB -0.395 31.773 32.500 -0.553 0.000 0.713 24 K HN 0.513 nan 8.250 nan 0.000 0.443 25 Y N 0.339 120.625 120.300 -0.022 0.000 2.263 25 Y HA -0.098 4.452 4.550 0.001 0.000 0.292 25 Y C 2.287 178.162 175.900 -0.041 0.000 1.130 25 Y CA 0.512 58.590 58.100 -0.036 0.000 1.179 25 Y CB -0.639 37.798 38.460 -0.039 0.000 0.998 25 Y HN -0.143 nan 8.280 nan 0.000 0.532 26 V N 0.332 120.310 119.914 0.106 0.000 2.407 26 V HA -0.289 3.829 4.120 -0.002 0.000 0.248 26 V C 2.193 178.300 176.094 0.023 0.000 1.055 26 V CA 1.801 64.140 62.300 0.064 0.000 1.049 26 V CB -0.605 31.261 31.823 0.071 0.000 0.662 26 V HN 0.332 nan 8.190 nan 0.000 0.455 27 K N 0.117 120.521 120.400 0.007 0.000 2.103 27 K HA -0.267 4.052 4.320 -0.002 0.000 0.207 27 K C 2.256 178.843 176.600 -0.022 0.000 1.048 27 K CA 1.805 58.090 56.287 -0.003 0.000 0.930 27 K CB -0.203 32.286 32.500 -0.018 0.000 0.716 27 K HN 0.323 nan 8.250 nan 0.000 0.444 28 K N 0.586 120.974 120.400 -0.020 0.000 2.057 28 K HA -0.123 4.196 4.320 -0.002 0.000 0.207 28 K C 1.929 178.463 176.600 -0.110 0.000 1.049 28 K CA 1.291 57.556 56.287 -0.036 0.000 0.931 28 K CB -0.086 32.418 32.500 0.006 0.000 0.714 28 K HN 0.160 nan 8.250 nan 0.000 0.440 29 A N 0.723 123.455 122.820 -0.146 0.000 1.930 29 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 29 A C 2.082 179.282 177.584 -0.639 0.000 1.175 29 A CA 1.381 53.209 52.037 -0.347 0.000 0.627 29 A CB -0.553 18.301 19.000 -0.244 0.000 0.815 29 A HN 0.327 nan 8.150 nan 0.000 0.443 30 I N -0.362 120.035 120.570 -0.287 0.000 2.286 30 I HA -0.194 3.974 4.170 -0.002 0.000 0.248 30 I C 2.296 178.381 176.117 -0.054 0.000 1.115 30 I CA 1.077 62.331 61.300 -0.078 0.000 1.392 30 I CB -0.334 37.736 38.000 0.117 0.000 1.065 30 I HN 0.267 nan 8.210 nan 0.000 0.418 31 E N 0.535 120.694 120.200 -0.068 0.000 2.153 31 E HA -0.145 4.204 4.350 -0.002 0.000 0.194 31 E C 2.417 179.009 176.600 -0.012 0.000 0.988 31 E CA 0.947 57.340 56.400 -0.013 0.000 0.811 31 E CB -0.316 29.375 29.700 -0.016 0.000 0.746 31 E HN 0.326 nan 8.360 nan 0.000 0.466 32 V N 0.981 120.820 119.914 -0.124 0.000 2.295 32 V HA -0.241 3.877 4.120 -0.002 0.000 0.246 32 V C 2.059 178.238 176.094 0.141 0.000 1.049 32 V CA 1.535 63.808 62.300 -0.046 0.000 1.024 32 V CB -0.619 31.096 31.823 -0.180 0.000 0.648 32 V HN 0.106 nan 8.190 nan 0.000 0.447 33 F N 0.933 120.963 119.950 0.133 0.000 2.120 33 F HA -0.185 4.340 4.527 -0.003 0.000 0.300 33 F C 2.253 178.172 175.800 0.199 0.000 1.095 33 F CA 1.295 59.366 58.000 0.119 0.000 1.249 33 F CB -0.993 38.042 39.000 0.057 0.000 0.995 33 F HN 0.135 nan 8.300 nan 0.000 0.480 34 K N 0.234 120.826 120.400 0.319 0.000 2.519 34 K HA -0.123 4.196 4.320 -0.002 0.000 0.196 34 K C 1.603 178.309 176.600 0.177 0.000 1.041 34 K CA 0.726 57.140 56.287 0.212 0.000 0.954 34 K CB -0.190 32.393 32.500 0.138 0.000 0.774 34 K HN 0.311 nan 8.250 nan 0.000 0.480 35 K N -0.181 120.349 120.400 0.216 0.000 2.418 35 K HA 0.010 4.329 4.320 -0.002 0.000 0.195 35 K C 0.030 176.608 176.600 -0.036 0.000 1.035 35 K CA 0.485 56.808 56.287 0.059 0.000 1.003 35 K CB 0.212 32.700 32.500 -0.019 0.000 0.793 35 K HN 0.038 nan 8.250 nan 0.000 0.494 36 Y N 0.721 121.072 120.300 0.085 0.000 2.432 36 Y HA 0.085 4.634 4.550 -0.003 0.000 0.322 36 Y C 0.473 176.410 175.900 0.062 0.000 1.246 36 Y CA -1.608 56.538 58.100 0.077 0.000 1.268 36 Y CB 0.557 39.080 38.460 0.104 0.000 1.276 36 Y HN -0.145 nan 8.280 nan 0.000 0.499 37 D N 2.025 122.543 120.400 0.196 0.000 2.608 37 D HA 0.265 4.903 4.640 -0.002 0.000 0.224 37 D C -1.292 175.077 176.300 0.115 0.000 1.123 37 D CA 0.474 54.544 54.000 0.117 0.000 1.030 37 D CB -0.948 39.899 40.800 0.079 0.000 1.093 37 D HN 0.392 nan 8.370 nan 0.000 0.497 38 L N 0.978 122.273 121.223 0.120 0.000 2.393 38 L HA 0.448 4.787 4.340 -0.002 0.000 0.260 38 L C 0.052 176.955 176.870 0.055 0.000 1.002 38 L CA -1.254 53.632 54.840 0.076 0.000 0.818 38 L CB 2.173 44.275 42.059 0.071 0.000 1.369 38 L HN -0.120 nan 8.230 nan 0.000 0.412 39 K N 1.349 121.763 120.400 0.023 0.000 2.201 39 K HA 0.608 4.926 4.320 -0.002 0.000 0.278 39 K C -1.401 175.199 176.600 0.000 0.000 1.027 39 K CA -0.431 55.865 56.287 0.016 0.000 0.909 39 K CB 1.345 33.847 32.500 0.004 0.000 1.062 39 K HN 0.399 nan 8.250 nan 0.000 0.465 40 V N 4.362 124.287 119.914 0.018 0.000 2.409 40 V HA 0.309 4.428 4.120 -0.002 0.000 0.291 40 V C -0.818 175.285 176.094 0.014 0.000 1.020 40 V CA -0.788 61.518 62.300 0.010 0.000 0.848 40 V CB 1.592 33.460 31.823 0.075 0.000 0.990 40 V HN 0.767 nan 8.190 nan 0.000 0.430 41 E N 2.602 122.797 120.200 -0.009 0.000 2.325 41 E HA 0.354 4.702 4.350 -0.002 0.000 0.248 41 E C -0.564 176.039 176.600 0.004 0.000 0.912 41 E CA -0.351 56.050 56.400 0.001 0.000 0.782 41 E CB 1.983 31.677 29.700 -0.009 0.000 1.264 41 E HN 0.621 nan 8.360 nan 0.000 0.417 42 T N 2.899 117.471 114.554 0.029 0.000 2.856 42 T HA 0.351 4.699 4.350 -0.002 0.000 0.292 42 T C 0.462 175.180 174.700 0.030 0.000 0.980 42 T CA -0.524 61.600 62.100 0.041 0.000 1.091 42 T CB 0.464 69.376 68.868 0.074 0.000 0.936 42 T HN 0.458 nan 8.240 nan 0.000 0.503 43 N N 0.875 119.591 118.700 0.027 0.000 2.890 43 N HA 0.631 5.369 4.740 -0.002 0.000 0.317 43 N C 0.970 176.496 175.510 0.027 0.000 1.355 43 N CA -0.838 52.225 53.050 0.021 0.000 0.803 43 N CB 0.441 38.935 38.487 0.011 0.000 1.465 43 N HN 0.376 nan 8.380 nan 0.000 0.591 44 A N -1.014 121.819 122.820 0.022 0.000 2.168 44 A HA 0.069 4.388 4.320 -0.002 0.000 0.215 44 A C 1.078 178.679 177.584 0.028 0.000 1.152 44 A CA 0.930 52.981 52.037 0.024 0.000 0.716 44 A CB -0.581 18.430 19.000 0.018 0.000 0.794 44 A HN 0.614 nan 8.150 nan 0.000 0.465 45 M N -1.839 117.778 119.600 0.028 0.000 2.300 45 M HA 0.268 4.746 4.480 -0.002 0.000 0.313 45 M C 0.664 176.988 176.300 0.041 0.000 0.988 45 M CA 0.879 56.198 55.300 0.031 0.000 1.012 45 M CB 0.418 33.031 32.600 0.022 0.000 1.586 45 M HN 0.378 nan 8.290 nan 0.000 0.562 46 G N -0.126 108.700 108.800 0.043 0.000 2.342 46 G HA2 0.393 4.352 3.960 -0.002 0.000 0.297 46 G HA3 0.393 4.352 3.960 -0.002 0.000 0.297 46 G C -1.595 173.331 174.900 0.044 0.000 1.313 46 G CA -0.450 44.682 45.100 0.053 0.000 0.830 46 G HN -0.072 nan 8.290 nan 0.000 0.506 47 T N 0.339 114.909 114.554 0.027 0.000 2.812 47 T HA 0.576 4.924 4.350 -0.002 0.000 0.282 47 T C -0.263 174.365 174.700 -0.121 0.000 0.990 47 T CA -0.316 61.770 62.100 -0.024 0.000 0.960 47 T CB 1.691 70.561 68.868 0.004 0.000 0.948 47 T HN 0.536 nan 8.240 nan 0.000 0.438 48 V N 5.261 125.116 119.914 -0.097 0.000 2.465 48 V HA 0.508 4.627 4.120 -0.002 0.000 0.279 48 V C -0.132 175.874 176.094 -0.146 0.000 1.045 48 V CA -0.554 61.679 62.300 -0.112 0.000 0.938 48 V CB 0.985 32.769 31.823 -0.066 0.000 0.986 48 V HN 0.683 nan 8.190 nan 0.000 0.467 49 L N 4.107 125.227 121.223 -0.173 0.000 2.341 49 L HA 0.718 5.057 4.340 -0.002 0.000 0.267 49 L C -0.331 176.476 176.870 -0.105 0.000 1.009 49 L CA -0.493 54.246 54.840 -0.169 0.000 0.819 49 L CB 2.204 44.106 42.059 -0.262 0.000 1.323 49 L HN 0.633 nan 8.230 nan 0.000 0.425 50 E N 0.958 121.117 120.200 -0.069 0.000 2.260 50 E HA 0.674 5.023 4.350 -0.002 0.000 0.266 50 E C -0.898 175.688 176.600 -0.024 0.000 0.887 50 E CA -0.347 56.026 56.400 -0.044 0.000 0.777 50 E CB 2.227 31.909 29.700 -0.030 0.000 1.205 50 E HN 0.782 nan 8.360 nan 0.000 0.414 51 G N 3.317 112.105 108.800 -0.021 0.000 2.333 51 G HA2 0.021 3.980 3.960 -0.002 0.000 0.288 51 G HA3 0.021 3.980 3.960 -0.002 0.000 0.288 51 G C -1.412 173.487 174.900 -0.001 0.000 1.286 51 G CA -0.725 44.375 45.100 0.000 0.000 0.865 51 G HN 0.582 nan 8.290 nan 0.000 0.506 52 D N -0.517 119.893 120.400 0.017 0.000 2.455 52 D HA 0.237 4.876 4.640 -0.002 0.000 0.241 52 D C 1.752 178.056 176.300 0.007 0.000 1.138 52 D CA -0.256 53.753 54.000 0.016 0.000 0.877 52 D CB 1.096 41.916 40.800 0.034 0.000 1.187 52 D HN 0.416 nan 8.370 nan 0.000 0.451 53 L N 3.763 124.984 121.223 -0.003 0.000 2.012 53 L HA -0.161 4.178 4.340 -0.002 0.000 0.210 53 L C 1.376 178.245 176.870 -0.001 0.000 1.073 53 L CA 1.914 56.745 54.840 -0.015 0.000 0.748 53 L CB -0.619 41.429 42.059 -0.018 0.000 0.891 53 L HN 0.541 nan 8.230 nan 0.000 0.431 54 D N -0.565 119.846 120.400 0.019 0.000 2.117 54 D HA -0.163 4.475 4.640 -0.002 0.000 0.197 54 D C 2.072 178.407 176.300 0.059 0.000 0.987 54 D CA 1.140 55.162 54.000 0.038 0.000 0.829 54 D CB -0.019 40.808 40.800 0.045 0.000 0.961 54 D HN 0.414 nan 8.370 nan 0.000 0.460 55 E N 0.595 120.839 120.200 0.073 0.000 2.077 55 E HA -0.097 4.251 4.350 -0.002 0.000 0.193 55 E C 2.486 179.084 176.600 -0.003 0.000 0.989 55 E CA 0.258 56.732 56.400 0.122 0.000 0.800 55 E CB -0.255 29.543 29.700 0.163 0.000 0.746 55 E HN 0.421 nan 8.360 nan 0.000 0.452 56 I N 0.677 121.233 120.570 -0.024 0.000 2.252 56 I HA -0.253 3.915 4.170 -0.002 0.000 0.245 56 I C 2.394 178.496 176.117 -0.025 0.000 1.102 56 I CA 0.758 62.015 61.300 -0.071 0.000 1.385 56 I CB -0.214 37.737 38.000 -0.082 0.000 1.064 56 I HN 0.050 nan 8.210 nan 0.000 0.414 57 L N 0.418 121.646 121.223 0.008 0.000 2.083 57 L HA -0.214 4.124 4.340 -0.002 0.000 0.209 57 L C 2.531 179.468 176.870 0.111 0.000 1.083 57 L CA 1.489 56.374 54.840 0.075 0.000 0.752 57 L CB -0.481 41.608 42.059 0.050 0.000 0.899 57 L HN 0.179 nan 8.230 nan 0.000 0.433 58 K N -0.032 120.399 120.400 0.052 0.000 2.025 58 K HA -0.091 4.227 4.320 -0.002 0.000 0.207 58 K C 2.278 178.828 176.600 -0.082 0.000 1.049 58 K CA 1.270 57.597 56.287 0.067 0.000 0.933 58 K CB -0.297 32.326 32.500 0.204 0.000 0.714 58 K HN 0.244 nan 8.250 nan 0.000 0.438 59 A N 1.313 123.856 122.820 -0.461 0.000 1.908 59 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 59 A C 2.020 179.614 177.584 0.017 0.000 1.181 59 A CA 1.293 52.928 52.037 -0.670 0.000 0.627 59 A CB -0.716 17.839 19.000 -0.741 0.000 0.818 59 A HN 0.358 nan 8.150 nan 0.000 0.445 60 F N 0.805 120.752 119.950 -0.005 0.000 2.075 60 F HA -0.162 4.363 4.527 -0.003 0.000 0.297 60 F C 2.186 178.041 175.800 0.092 0.000 1.113 60 F CA 2.264 60.331 58.000 0.112 0.000 1.218 60 F CB -0.324 38.692 39.000 0.026 0.000 0.984 60 F HN 0.228 nan 8.300 nan 0.000 0.472 61 K N 0.298 120.673 120.400 -0.042 0.000 2.032 61 K HA -0.267 4.051 4.320 -0.002 0.000 0.209 61 K C 2.272 178.830 176.600 -0.070 0.000 1.048 61 K CA 1.917 58.131 56.287 -0.122 0.000 0.927 61 K CB -0.451 32.057 32.500 0.014 0.000 0.712 61 K HN 0.490 nan 8.250 nan 0.000 0.441 62 E N -0.292 119.899 120.200 -0.014 0.000 2.072 62 E HA -0.172 4.177 4.350 -0.002 0.000 0.191 62 E C 1.789 178.348 176.600 -0.069 0.000 0.985 62 E CA 0.913 57.315 56.400 0.003 0.000 0.801 62 E CB -0.078 29.687 29.700 0.108 0.000 0.750 62 E HN 0.435 nan 8.360 nan 0.000 0.452 63 A N 0.484 123.231 122.820 -0.121 0.000 1.877 63 A HA -0.243 4.076 4.320 -0.002 0.000 0.216 63 A C 1.963 179.449 177.584 -0.164 0.000 1.186 63 A CA 1.981 53.879 52.037 -0.231 0.000 0.620 63 A CB -0.992 17.774 19.000 -0.390 0.000 0.822 63 A HN 0.512 nan 8.150 nan 0.000 0.443 64 H N 0.323 119.221 119.070 -0.286 0.000 2.319 64 H HA -0.096 4.459 4.556 -0.002 0.000 0.299 64 H C 2.190 177.404 175.328 -0.191 0.000 1.092 64 H CA 2.255 58.131 56.048 -0.287 0.000 1.302 64 H CB -0.227 29.240 29.762 -0.491 0.000 1.373 64 H HN 0.380 nan 8.280 nan 0.000 0.497 65 S N -0.691 114.888 115.700 -0.202 0.000 2.382 65 S HA -0.161 4.307 4.470 -0.002 0.000 0.228 65 S C 2.110 176.595 174.600 -0.191 0.000 1.027 65 S CA 1.465 59.543 58.200 -0.203 0.000 0.991 65 S CB -0.343 62.815 63.200 -0.069 0.000 0.823 65 S HN 0.597 nan 8.310 nan 0.000 0.469 66 T N 2.036 116.499 114.554 -0.151 0.000 2.788 66 T HA -0.044 4.305 4.350 -0.002 0.000 0.268 66 T C 1.916 176.532 174.700 -0.140 0.000 1.044 66 T CA 1.149 63.177 62.100 -0.120 0.000 1.139 66 T CB -0.348 68.459 68.868 -0.101 0.000 0.867 66 T HN 0.210 nan 8.240 nan 0.000 0.454 67 V N 1.368 121.174 119.914 -0.179 0.000 2.453 67 V HA -0.029 4.090 4.120 -0.002 0.000 0.247 67 V C 2.288 178.219 176.094 -0.271 0.000 1.048 67 V CA 0.930 63.118 62.300 -0.187 0.000 1.049 67 V CB -0.581 31.150 31.823 -0.152 0.000 0.672 67 V HN 0.328 nan 8.190 nan 0.000 0.457 68 L N 1.185 122.216 121.223 -0.321 0.000 2.450 68 L HA -0.102 4.237 4.340 -0.002 0.000 0.224 68 L C 1.994 178.732 176.870 -0.220 0.000 1.149 68 L CA 1.642 56.300 54.840 -0.304 0.000 0.816 68 L CB -1.083 40.752 42.059 -0.373 0.000 0.932 68 L HN 0.382 nan 8.230 nan 0.000 0.449 69 N N -0.903 117.683 118.700 -0.191 0.000 2.457 69 N HA -0.125 4.614 4.740 -0.002 0.000 0.180 69 N C 0.623 176.041 175.510 -0.154 0.000 1.050 69 N CA 1.076 54.042 53.050 -0.140 0.000 0.906 69 N CB 0.195 38.621 38.487 -0.101 0.000 0.968 69 N HN 0.434 nan 8.380 nan 0.000 0.445 70 D N 0.071 120.327 120.400 -0.241 0.000 2.423 70 D HA 0.066 4.705 4.640 -0.002 0.000 0.208 70 D C 0.666 176.717 176.300 -0.415 0.000 1.068 70 D CA 0.268 54.074 54.000 -0.322 0.000 0.860 70 D CB 1.060 41.583 40.800 -0.462 0.000 0.992 70 D HN 0.166 nan 8.370 nan 0.000 0.504 71 V N -1.714 117.968 119.914 -0.386 0.000 3.102 71 V HA 0.442 4.561 4.120 -0.002 0.000 0.312 71 V C 0.292 176.275 176.094 -0.184 0.000 1.135 71 V CA -0.792 61.331 62.300 -0.294 0.000 1.022 71 V CB 2.399 34.021 31.823 -0.335 0.000 1.056 71 V HN -0.349 nan 8.190 nan 0.000 0.436 72 D N 0.387 120.712 120.400 -0.124 0.000 2.277 72 D HA 0.107 4.746 4.640 -0.002 0.000 0.208 72 D C 0.724 176.978 176.300 -0.077 0.000 0.962 72 D CA 1.123 55.071 54.000 -0.087 0.000 0.865 72 D CB 0.392 41.158 40.800 -0.057 0.000 0.939 72 D HN 0.619 nan 8.370 nan 0.000 0.510 73 R N -0.113 120.338 120.500 -0.081 0.000 2.626 73 R HA 0.482 4.821 4.340 -0.002 0.000 0.274 73 R C -2.041 174.225 176.300 -0.056 0.000 1.031 73 R CA -0.498 55.571 56.100 -0.051 0.000 0.898 73 R CB 1.979 32.266 30.300 -0.021 0.000 1.222 73 R HN -0.256 nan 8.270 nan 0.000 0.455 74 V N 3.667 123.567 119.914 -0.024 0.000 2.760 74 V HA 0.441 4.560 4.120 -0.002 0.000 0.309 74 V C -0.894 175.282 176.094 0.137 0.000 1.077 74 V CA -0.833 61.470 62.300 0.005 0.000 0.910 74 V CB 2.188 33.921 31.823 -0.150 0.000 1.008 74 V HN 0.512 nan 8.190 nan 0.000 0.424 75 V N 3.256 123.241 119.914 0.119 0.000 2.326 75 V HA 0.528 4.647 4.120 -0.002 0.000 0.281 75 V C 0.008 176.194 176.094 0.153 0.000 1.015 75 V CA -0.140 62.234 62.300 0.124 0.000 0.823 75 V CB 1.523 33.394 31.823 0.080 0.000 1.009 75 V HN 0.912 nan 8.190 nan 0.000 0.436 76 S N 2.961 118.768 115.700 0.178 0.000 2.503 76 S HA 0.713 5.182 4.470 -0.002 0.000 0.301 76 S C -0.190 174.603 174.600 0.323 0.000 1.087 76 S CA -0.605 57.742 58.200 0.245 0.000 1.042 76 S CB 1.882 65.194 63.200 0.187 0.000 1.043 76 S HN 0.677 nan 8.310 nan 0.000 0.489 77 S N 1.913 117.804 115.700 0.317 0.000 2.513 77 S HA 0.711 5.179 4.470 -0.002 0.000 0.299 77 S C -1.265 173.315 174.600 -0.034 0.000 1.087 77 S CA -0.648 57.637 58.200 0.142 0.000 1.012 77 S CB 1.375 64.613 63.200 0.063 0.000 1.044 77 S HN 0.560 nan 8.310 nan 0.000 0.485 78 L N 2.902 123.909 121.223 -0.360 0.000 2.406 78 L HA 0.635 4.974 4.340 -0.002 0.000 0.272 78 L C -0.902 175.767 176.870 -0.335 0.000 0.980 78 L CA -0.256 54.222 54.840 -0.603 0.000 0.831 78 L CB 1.405 42.636 42.059 -1.380 0.000 1.253 78 L HN 0.647 nan 8.230 nan 0.000 0.406 79 K N 5.792 126.052 120.400 -0.234 0.000 2.292 79 K HA 0.652 4.970 4.320 -0.002 0.000 0.257 79 K C -1.541 174.968 176.600 -0.152 0.000 0.940 79 K CA -0.705 55.487 56.287 -0.158 0.000 0.811 79 K CB 1.255 33.692 32.500 -0.105 0.000 1.120 79 K HN 0.590 nan 8.250 nan 0.000 0.428 80 I N 2.977 123.470 120.570 -0.128 0.000 2.433 80 I HA 0.228 4.396 4.170 -0.002 0.000 0.292 80 I C -0.777 175.293 176.117 -0.077 0.000 1.001 80 I CA -0.710 60.525 61.300 -0.108 0.000 1.119 80 I CB 1.587 39.524 38.000 -0.106 0.000 1.289 80 I HN 0.699 nan 8.210 nan 0.000 0.438 81 D N 5.390 125.750 120.400 -0.067 0.000 2.453 81 D HA 0.320 4.958 4.640 -0.002 0.000 0.238 81 D C -0.641 175.633 176.300 -0.044 0.000 1.088 81 D CA -0.159 53.811 54.000 -0.051 0.000 0.854 81 D CB 1.112 41.884 40.800 -0.046 0.000 1.076 81 D HN 0.599 nan 8.370 nan 0.000 0.533 82 E N 3.330 123.507 120.200 -0.039 0.000 2.248 82 E HA 0.526 4.875 4.350 -0.002 0.000 0.267 82 E C -0.770 175.815 176.600 -0.025 0.000 0.877 82 E CA -0.906 55.475 56.400 -0.032 0.000 0.759 82 E CB 1.339 31.020 29.700 -0.032 0.000 1.182 82 E HN 0.513 nan 8.360 nan 0.000 0.418 83 R N 2.596 123.083 120.500 -0.021 0.000 2.771 83 R HA 0.427 4.766 4.340 -0.002 0.000 0.274 83 R C -0.182 176.110 176.300 -0.014 0.000 0.987 83 R CA -0.854 55.235 56.100 -0.017 0.000 0.908 83 R CB 1.292 31.582 30.300 -0.016 0.000 1.213 83 R HN 0.537 nan 8.270 nan 0.000 0.468 84 K N -0.046 120.347 120.400 -0.012 0.000 2.402 84 K HA 0.068 4.387 4.320 -0.002 0.000 0.204 84 K C -0.087 176.508 176.600 -0.008 0.000 1.056 84 K CA 0.094 56.375 56.287 -0.010 0.000 1.069 84 K CB 0.504 32.998 32.500 -0.009 0.000 0.888 84 K HN 0.689 nan 8.250 nan 0.000 0.546 85 D N 1.498 121.893 120.400 -0.009 0.000 2.305 85 D HA 0.005 4.644 4.640 -0.002 0.000 0.206 85 D C 0.001 176.297 176.300 -0.007 0.000 0.974 85 D CA 0.429 54.425 54.000 -0.008 0.000 0.871 85 D CB 0.302 41.097 40.800 -0.008 0.000 0.947 85 D HN 0.146 nan 8.370 nan 0.000 0.516 86 K N -0.295 120.100 120.400 -0.008 0.000 2.533 86 K HA 0.231 4.550 4.320 -0.002 0.000 0.272 86 K C -0.904 175.690 176.600 -0.009 0.000 0.985 86 K CA -0.829 55.453 56.287 -0.008 0.000 0.876 86 K CB 2.415 34.910 32.500 -0.008 0.000 1.452 86 K HN -0.091 nan 8.250 nan 0.000 0.439 87 E N 1.609 121.804 120.200 -0.008 0.000 2.360 87 E HA 0.010 4.358 4.350 -0.002 0.000 0.269 87 E C -0.985 175.609 176.600 -0.010 0.000 1.022 87 E CA -0.161 56.234 56.400 -0.008 0.000 0.887 87 E CB 0.610 30.306 29.700 -0.006 0.000 0.990 87 E HN 0.375 nan 8.360 nan 0.000 0.426 88 N N 2.801 121.494 118.700 -0.012 0.000 2.407 88 N HA 0.275 5.014 4.740 -0.002 0.000 0.277 88 N C -1.610 173.891 175.510 -0.017 0.000 0.995 88 N CA -0.292 52.749 53.050 -0.016 0.000 0.903 88 N CB 1.647 40.122 38.487 -0.020 0.000 1.218 88 N HN 0.577 nan 8.380 nan 0.000 0.487 89 T N 0.012 114.556 114.554 -0.016 0.000 2.864 89 T HA 0.440 4.789 4.350 -0.002 0.000 0.299 89 T C 1.502 176.191 174.700 -0.018 0.000 1.166 89 T CA -0.749 61.341 62.100 -0.016 0.000 1.007 89 T CB 0.515 69.377 68.868 -0.011 0.000 1.219 89 T HN 0.231 nan 8.240 nan 0.000 0.506 90 I N 0.760 121.319 120.570 -0.019 0.000 2.163 90 I HA -0.157 4.012 4.170 -0.002 0.000 0.243 90 I C 2.740 178.849 176.117 -0.014 0.000 1.085 90 I CA 1.553 62.842 61.300 -0.019 0.000 1.347 90 I CB -0.288 37.701 38.000 -0.020 0.000 1.044 90 I HN 0.772 nan 8.210 nan 0.000 0.408 91 E N 0.544 120.738 120.200 -0.010 0.000 2.106 91 E HA -0.190 4.159 4.350 -0.002 0.000 0.192 91 E C 2.347 178.942 176.600 -0.008 0.000 0.984 91 E CA 0.882 57.277 56.400 -0.007 0.000 0.806 91 E CB -0.125 29.573 29.700 -0.005 0.000 0.750 91 E HN 0.482 nan 8.360 nan 0.000 0.458 92 R N 1.026 121.521 120.500 -0.009 0.000 2.081 92 R HA -0.081 4.257 4.340 -0.002 0.000 0.235 92 R C 2.352 178.646 176.300 -0.010 0.000 1.131 92 R CA 1.033 57.128 56.100 -0.009 0.000 0.960 92 R CB -0.098 30.197 30.300 -0.009 0.000 0.856 92 R HN 0.071 nan 8.270 nan 0.000 0.436 93 K N 0.621 121.014 120.400 -0.012 0.000 2.057 93 K HA -0.113 4.206 4.320 -0.002 0.000 0.207 93 K C 2.173 178.766 176.600 -0.012 0.000 1.049 93 K CA 1.159 57.438 56.287 -0.014 0.000 0.931 93 K CB -0.157 32.332 32.500 -0.018 0.000 0.714 93 K HN 0.157 nan 8.250 nan 0.000 0.440 94 L N 0.950 122.167 121.223 -0.011 0.000 2.056 94 L HA -0.181 4.158 4.340 -0.002 0.000 0.207 94 L C 2.601 179.467 176.870 -0.007 0.000 1.078 94 L CA 1.271 56.105 54.840 -0.009 0.000 0.749 94 L CB -0.319 41.735 42.059 -0.008 0.000 0.901 94 L HN 0.155 nan 8.230 nan 0.000 0.433 95 K N 0.330 120.726 120.400 -0.006 0.000 2.148 95 K HA -0.103 4.216 4.320 -0.002 0.000 0.204 95 K C 2.072 178.668 176.600 -0.006 0.000 1.050 95 K CA 1.014 57.298 56.287 -0.005 0.000 0.942 95 K CB -0.028 32.469 32.500 -0.005 0.000 0.724 95 K HN 0.245 nan 8.250 nan 0.000 0.446 96 A N 1.254 124.070 122.820 -0.007 0.000 2.070 96 A HA -0.077 4.242 4.320 -0.002 0.000 0.220 96 A C 1.771 179.351 177.584 -0.007 0.000 1.159 96 A CA 1.398 53.431 52.037 -0.007 0.000 0.656 96 A CB -0.650 18.345 19.000 -0.008 0.000 0.800 96 A HN 0.562 nan 8.150 nan 0.000 0.453 97 I N -5.672 114.894 120.570 -0.007 0.000 4.009 97 I HA 0.511 4.679 4.170 -0.002 0.000 0.331 97 I C 1.018 177.132 176.117 -0.005 0.000 1.462 97 I CA 0.284 61.580 61.300 -0.006 0.000 1.117 97 I CB -0.125 37.870 38.000 -0.007 0.000 1.091 97 I HN 0.248 nan 8.210 nan 0.000 0.410 98 G N 2.129 110.926 108.800 -0.005 0.000 2.198 98 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.260 98 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.260 98 G C 0.421 175.319 174.900 -0.003 0.000 1.025 98 G CA 0.497 45.594 45.100 -0.004 0.000 0.769 98 G HN 0.546 nan 8.290 nan 0.000 0.507 99 E N -0.925 119.273 120.200 -0.004 0.000 2.501 99 E HA 0.290 4.638 4.350 -0.002 0.000 0.201 99 E C 1.468 178.066 176.600 -0.003 0.000 1.016 99 E CA -0.259 56.139 56.400 -0.004 0.000 0.920 99 E CB 0.523 30.220 29.700 -0.005 0.000 1.023 99 E HN 0.694 nan 8.360 nan 0.000 0.474 100 L N 0.000 121.221 121.223 -0.003 0.000 2.949 100 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 100 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 100 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 100 L HN 0.000 nan 8.230 nan 0.000 0.502