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 2oxh_1_C DATA FIRST_RESID 1 DATA SEQUENCE ADDAKPRVKV PSSAKAGETV TVKALISHKM ESGQRKDADG KLIPRSIINR DATA SEQUENCE FTCELNGVNV VDVAIDPAVS TNPYFEFDAK VDAAGEFKFT WYDDDGSVYE DATA SEQUENCE DVKPIAV 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.653 177.584 0.116 0.000 1.274 1 A CA 0.000 52.154 52.037 0.194 0.000 0.836 1 A CB 0.000 19.109 19.000 0.182 0.000 0.831 2 D N 1.577 121.985 120.400 0.014 0.000 2.302 2 D HA 0.412 5.046 4.640 -0.010 0.000 0.248 2 D C -0.453 175.801 176.300 -0.078 0.000 1.094 2 D CA 0.843 54.833 54.000 -0.017 0.000 0.897 2 D CB 0.677 41.461 40.800 -0.026 0.000 1.200 2 D HN 0.509 nan 8.370 nan 0.000 0.429 3 D N 0.241 120.595 120.400 -0.077 0.000 2.723 3 D HA -0.179 4.454 4.640 -0.010 0.000 0.236 3 D C -0.475 175.707 176.300 -0.198 0.000 1.138 3 D CA 0.560 54.491 54.000 -0.115 0.000 0.676 3 D CB -1.066 39.675 40.800 -0.098 0.000 1.069 3 D HN 0.428 nan 8.370 nan 0.000 0.430 4 A N 1.103 123.744 122.820 -0.300 0.000 2.807 4 A HA 0.302 4.616 4.320 -0.010 0.000 0.307 4 A C 0.555 177.862 177.584 -0.463 0.000 1.532 4 A CA -0.296 51.419 52.037 -0.535 0.000 1.215 4 A CB 0.303 18.562 19.000 -1.234 0.000 1.127 4 A HN 0.141 nan 8.150 nan 0.000 0.543 5 K N 3.564 123.763 120.400 -0.335 0.000 2.264 5 K HA 0.469 4.783 4.320 -0.010 0.000 0.277 5 K C -2.913 173.498 176.600 -0.316 0.000 1.067 5 K CA -2.026 54.112 56.287 -0.250 0.000 0.900 5 K CB 0.733 33.136 32.500 -0.162 0.000 1.124 5 K HN 0.252 nan 8.250 nan 0.000 0.469 6 P HA 0.067 nan 4.420 nan 0.000 0.269 6 P C -1.205 176.000 177.300 -0.158 0.000 1.209 6 P CA -0.215 62.681 63.100 -0.340 0.000 0.776 6 P CB 0.632 32.261 31.700 -0.119 0.000 0.876 7 R N 2.798 123.220 120.500 -0.130 0.000 2.518 7 R HA 0.446 4.779 4.340 -0.010 0.000 0.296 7 R C -2.120 174.134 176.300 -0.077 0.000 1.080 7 R CA -0.590 55.464 56.100 -0.077 0.000 0.922 7 R CB 1.256 31.514 30.300 -0.070 0.000 1.184 7 R HN 0.248 nan 8.270 nan 0.000 0.445 8 V N 4.831 124.679 119.914 -0.111 0.000 2.444 8 V HA 0.386 4.500 4.120 -0.010 0.000 0.294 8 V C -0.169 175.854 176.094 -0.119 0.000 1.022 8 V CA -0.835 61.338 62.300 -0.211 0.000 0.850 8 V CB 1.958 33.499 31.823 -0.469 0.000 0.992 8 V HN 0.531 nan 8.190 nan 0.000 0.426 9 K N 3.908 124.244 120.400 -0.106 0.000 2.316 9 K HA 0.754 5.068 4.320 -0.010 0.000 0.267 9 K C -1.501 175.043 176.600 -0.094 0.000 1.025 9 K CA -0.296 55.951 56.287 -0.066 0.000 0.896 9 K CB 1.658 34.138 32.500 -0.034 0.000 1.124 9 K HN 0.502 nan 8.250 nan 0.000 0.451 10 V N 5.751 125.630 119.914 -0.059 0.000 2.932 10 V HA 0.432 4.546 4.120 -0.010 0.000 0.307 10 V C -2.576 173.529 176.094 0.019 0.000 1.147 10 V CA -2.144 60.119 62.300 -0.062 0.000 0.951 10 V CB 2.098 33.824 31.823 -0.161 0.000 1.031 10 V HN 0.725 nan 8.190 nan 0.000 0.426 11 P HA 0.125 nan 4.420 nan 0.000 0.266 11 P C 0.272 177.635 177.300 0.104 0.000 1.186 11 P CA 0.439 63.576 63.100 0.062 0.000 0.767 11 P CB 0.556 32.295 31.700 0.065 0.000 0.820 12 S N -0.539 115.214 115.700 0.089 0.000 2.575 12 S HA 0.149 4.613 4.470 -0.010 0.000 0.215 12 S C 0.567 175.221 174.600 0.090 0.000 0.966 12 S CA 0.130 58.391 58.200 0.101 0.000 0.911 12 S CB -0.324 62.922 63.200 0.078 0.000 0.780 12 S HN 0.692 nan 8.310 nan 0.000 0.514 13 S N 0.129 115.878 115.700 0.082 0.000 2.570 13 S HA 0.866 5.329 4.470 -0.010 0.000 0.270 13 S C -1.157 173.483 174.600 0.067 0.000 1.149 13 S CA -0.639 57.601 58.200 0.066 0.000 0.837 13 S CB 1.796 65.023 63.200 0.046 0.000 1.124 13 S HN 0.273 nan 8.310 nan 0.000 0.465 14 A N 0.446 123.299 122.820 0.056 0.000 2.572 14 A HA 0.937 5.250 4.320 -0.010 0.000 0.295 14 A C -0.249 177.356 177.584 0.035 0.000 1.072 14 A CA -0.456 51.612 52.037 0.053 0.000 0.691 14 A CB 0.877 19.918 19.000 0.069 0.000 1.291 14 A HN 1.728 nan 8.150 nan 0.000 0.404 15 K N 0.487 120.905 120.400 0.030 0.000 2.237 15 K HA 0.726 5.039 4.320 -0.010 0.000 0.270 15 K C 0.541 177.153 176.600 0.020 0.000 1.015 15 K CA 0.036 56.337 56.287 0.022 0.000 0.949 15 K CB 0.295 32.807 32.500 0.020 0.000 0.976 15 K HN 2.379 nan 8.250 nan 0.000 0.472 16 A N 0.460 123.288 122.820 0.013 0.000 2.566 16 A HA 0.469 4.783 4.320 -0.010 0.000 0.245 16 A C 1.778 179.369 177.584 0.011 0.000 1.056 16 A CA 1.090 53.132 52.037 0.008 0.000 0.757 16 A CB -1.065 17.937 19.000 0.003 0.000 0.979 16 A HN 2.496 nan 8.150 nan 0.000 0.508 17 G N 1.250 110.057 108.800 0.012 0.000 2.179 17 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.260 17 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.260 17 G C 0.237 175.152 174.900 0.025 0.000 0.977 17 G CA 0.522 45.631 45.100 0.016 0.000 0.641 17 G HN 1.076 nan 8.290 nan 0.000 0.533 18 E N 1.239 121.457 120.200 0.031 0.000 2.360 18 E HA 0.387 4.731 4.350 -0.010 0.000 0.269 18 E C 0.190 176.822 176.600 0.054 0.000 1.022 18 E CA 0.060 56.483 56.400 0.039 0.000 0.887 18 E CB 0.297 30.021 29.700 0.040 0.000 0.990 18 E HN 0.146 nan 8.360 nan 0.000 0.426 19 T N 3.335 117.920 114.554 0.053 0.000 2.870 19 T HA 0.229 4.573 4.350 -0.010 0.000 0.300 19 T C -0.349 174.391 174.700 0.067 0.000 0.989 19 T CA -0.429 61.709 62.100 0.064 0.000 1.139 19 T CB 0.525 69.425 68.868 0.053 0.000 0.920 19 T HN 0.366 nan 8.240 nan 0.000 0.537 20 V N 1.579 121.546 119.914 0.088 0.000 2.680 20 V HA 0.689 4.803 4.120 -0.010 0.000 0.309 20 V C 0.039 176.139 176.094 0.011 0.000 1.052 20 V CA -0.894 61.445 62.300 0.064 0.000 0.908 20 V CB 1.868 33.755 31.823 0.106 0.000 1.001 20 V HN 0.760 nan 8.190 nan 0.000 0.431 21 T N 4.212 118.744 114.554 -0.036 0.000 2.832 21 T HA 0.546 4.890 4.350 -0.010 0.000 0.296 21 T C -0.077 174.485 174.700 -0.230 0.000 0.968 21 T CA -0.123 61.908 62.100 -0.114 0.000 1.107 21 T CB 1.124 69.948 68.868 -0.072 0.000 0.916 21 T HN 0.755 nan 8.240 nan 0.000 0.517 22 V N 4.644 124.285 119.914 -0.456 0.000 2.417 22 V HA 0.413 4.527 4.120 -0.010 0.000 0.291 22 V C 0.009 175.714 176.094 -0.649 0.000 1.024 22 V CA -0.875 61.048 62.300 -0.628 0.000 0.861 22 V CB 1.504 32.764 31.823 -0.939 0.000 0.985 22 V HN 0.750 nan 8.190 nan 0.000 0.436 23 K N 3.632 123.804 120.400 -0.380 0.000 2.394 23 K HA 0.792 5.106 4.320 -0.010 0.000 0.260 23 K C -0.574 175.875 176.600 -0.252 0.000 0.967 23 K CA -0.308 55.806 56.287 -0.289 0.000 0.855 23 K CB 2.117 34.586 32.500 -0.053 0.000 1.101 23 K HN 0.794 nan 8.250 nan 0.000 0.433 24 A N 4.085 126.735 122.820 -0.282 0.000 2.319 24 A HA 0.628 4.941 4.320 -0.010 0.000 0.310 24 A C -1.318 176.219 177.584 -0.078 0.000 1.152 24 A CA -0.711 51.253 52.037 -0.121 0.000 0.783 24 A CB 0.655 19.689 19.000 0.057 0.000 1.184 24 A HN 0.752 nan 8.150 nan 0.000 0.474 25 L N 2.855 124.102 121.223 0.040 0.000 2.333 25 L HA 0.911 5.244 4.340 -0.010 0.000 0.263 25 L C -1.177 175.612 176.870 -0.136 0.000 1.014 25 L CA -0.851 54.005 54.840 0.027 0.000 0.820 25 L CB 1.780 43.886 42.059 0.077 0.000 1.352 25 L HN 0.739 nan 8.230 nan 0.000 0.421 26 I N 1.238 121.639 120.570 -0.282 0.000 2.722 26 I HA 0.373 4.537 4.170 -0.010 0.000 0.295 26 I C -0.773 175.161 176.117 -0.304 0.000 1.161 26 I CA -0.377 60.597 61.300 -0.543 0.000 1.032 26 I CB 2.512 39.776 38.000 -1.227 0.000 1.244 26 I HN 0.623 nan 8.210 nan 0.000 0.421 27 S N 5.877 121.413 115.700 -0.274 0.000 2.488 27 S HA 0.333 4.796 4.470 -0.010 0.000 0.278 27 S C -0.650 173.880 174.600 -0.116 0.000 1.259 27 S CA 0.017 58.114 58.200 -0.171 0.000 1.061 27 S CB -0.190 62.910 63.200 -0.167 0.000 0.910 27 S HN 0.503 nan 8.310 nan 0.000 0.491 28 H N 1.675 120.649 119.070 -0.160 0.000 3.151 28 H HA 0.142 4.692 4.556 -0.011 0.000 0.333 28 H C 0.101 175.394 175.328 -0.059 0.000 1.093 28 H CA -0.488 55.492 56.048 -0.112 0.000 1.342 28 H CB 0.931 30.638 29.762 -0.091 0.000 1.983 28 H HN 0.538 nan 8.280 nan 0.000 0.503 29 K N 3.508 123.784 120.400 -0.206 0.000 2.103 29 K HA -0.052 4.262 4.320 -0.010 0.000 0.207 29 K C 0.625 177.259 176.600 0.055 0.000 1.048 29 K CA 1.114 57.352 56.287 -0.081 0.000 0.930 29 K CB 0.046 32.468 32.500 -0.129 0.000 0.716 29 K HN 0.530 nan 8.250 nan 0.000 0.444 30 M N 0.853 120.594 119.600 0.234 0.000 2.302 30 M HA -0.176 4.298 4.480 -0.010 0.000 0.200 30 M C -0.445 175.929 176.300 0.124 0.000 0.366 30 M CA 0.490 55.933 55.300 0.239 0.000 0.440 30 M CB -2.440 30.258 32.600 0.163 0.000 1.475 30 M HN 0.123 nan 8.290 nan 0.000 0.905 31 E N 1.242 121.500 120.200 0.096 0.000 2.694 31 E HA 0.068 4.412 4.350 -0.010 0.000 0.250 31 E C 1.146 177.790 176.600 0.073 0.000 0.963 31 E CA 1.000 57.437 56.400 0.063 0.000 0.949 31 E CB 0.627 30.355 29.700 0.047 0.000 0.911 31 E HN 0.453 nan 8.360 nan 0.000 0.500 32 S N 3.064 118.797 115.700 0.055 0.000 2.492 32 S HA 0.203 4.667 4.470 -0.010 0.000 0.218 32 S C 1.572 176.200 174.600 0.047 0.000 1.016 32 S CA 0.318 58.550 58.200 0.055 0.000 0.916 32 S CB 0.263 63.490 63.200 0.045 0.000 0.791 32 S HN 0.988 nan 8.310 nan 0.000 0.513 33 G N 0.876 109.700 108.800 0.039 0.000 2.176 33 G HA2 -0.216 3.738 3.960 -0.010 0.000 0.232 33 G HA3 -0.216 3.738 3.960 -0.010 0.000 0.232 33 G C 0.866 175.782 174.900 0.026 0.000 0.986 33 G CA 0.376 45.496 45.100 0.033 0.000 0.643 33 G HN 0.446 nan 8.290 nan 0.000 0.522 34 Q N -0.434 119.381 119.800 0.025 0.000 2.396 34 Q HA 0.194 4.527 4.340 -0.010 0.000 0.209 34 Q C 1.413 177.422 176.000 0.016 0.000 0.906 34 Q CA 0.019 55.834 55.803 0.020 0.000 0.927 34 Q CB 0.497 29.247 28.738 0.020 0.000 1.069 34 Q HN 0.628 nan 8.270 nan 0.000 0.523 35 R N 1.491 122.000 120.500 0.016 0.000 2.438 35 R HA 0.164 4.498 4.340 -0.010 0.000 0.287 35 R C -0.431 175.875 176.300 0.010 0.000 1.077 35 R CA 0.215 56.322 56.100 0.011 0.000 1.034 35 R CB 0.591 30.898 30.300 0.011 0.000 0.993 35 R HN -0.134 nan 8.270 nan 0.000 0.459 36 K N 1.935 122.340 120.400 0.007 0.000 2.118 36 K HA 0.118 4.432 4.320 -0.010 0.000 0.254 36 K C -0.227 176.375 176.600 0.004 0.000 0.961 36 K CA -0.880 55.411 56.287 0.006 0.000 0.876 36 K CB 1.198 33.702 32.500 0.006 0.000 1.077 36 K HN 0.640 nan 8.250 nan 0.000 0.440 37 D N 0.629 121.031 120.400 0.004 0.000 2.197 37 D HA 0.082 4.716 4.640 -0.010 0.000 0.290 37 D C 0.722 177.022 176.300 0.001 0.000 1.145 37 D CA -0.134 53.867 54.000 0.002 0.000 1.061 37 D CB -0.267 40.535 40.800 0.002 0.000 1.151 37 D HN 0.368 nan 8.370 nan 0.000 0.504 38 A N -1.312 121.508 122.820 0.001 0.000 2.085 38 A HA 0.057 4.371 4.320 -0.010 0.000 0.208 38 A C 1.382 178.967 177.584 0.001 0.000 1.191 38 A CA 0.288 52.325 52.037 0.000 0.000 0.799 38 A CB -0.211 18.788 19.000 -0.001 0.000 0.877 38 A HN 0.448 nan 8.150 nan 0.000 0.473 39 D N -0.046 120.355 120.400 0.002 0.000 2.324 39 D HA 0.193 4.827 4.640 -0.010 0.000 0.235 39 D C 1.234 177.536 176.300 0.003 0.000 1.095 39 D CA 0.966 54.967 54.000 0.002 0.000 0.871 39 D CB 0.113 40.915 40.800 0.002 0.000 0.906 39 D HN 0.570 nan 8.370 nan 0.000 0.522 40 G N 1.805 110.607 108.800 0.003 0.000 2.162 40 G HA2 -0.307 3.647 3.960 -0.010 0.000 0.260 40 G HA3 -0.307 3.647 3.960 -0.010 0.000 0.260 40 G C 0.486 175.389 174.900 0.005 0.000 0.976 40 G CA 0.326 45.428 45.100 0.004 0.000 0.655 40 G HN 0.247 nan 8.290 nan 0.000 0.533 41 K N 0.631 121.034 120.400 0.005 0.000 2.172 41 K HA 0.677 4.990 4.320 -0.010 0.000 0.276 41 K C 0.946 177.550 176.600 0.008 0.000 1.013 41 K CA -0.928 55.363 56.287 0.006 0.000 0.913 41 K CB 0.374 32.877 32.500 0.006 0.000 1.055 41 K HN 0.201 nan 8.250 nan 0.000 0.461 42 L N 4.479 125.708 121.223 0.009 0.000 2.506 42 L HA 0.102 4.436 4.340 -0.010 0.000 0.281 42 L C 0.242 177.120 176.870 0.013 0.000 1.228 42 L CA 0.251 55.098 54.840 0.012 0.000 0.850 42 L CB 0.170 42.237 42.059 0.013 0.000 1.110 42 L HN 0.555 nan 8.230 nan 0.000 0.496 43 I N 3.942 124.520 120.570 0.014 0.000 2.321 43 I HA 0.265 4.428 4.170 -0.010 0.000 0.291 43 I C -2.012 174.118 176.117 0.021 0.000 0.998 43 I CA -1.973 59.336 61.300 0.015 0.000 1.227 43 I CB 1.412 39.420 38.000 0.012 0.000 1.368 43 I HN 0.344 nan 8.210 nan 0.000 0.466 44 P HA 0.001 nan 4.420 nan 0.000 0.265 44 P C -0.503 176.820 177.300 0.039 0.000 1.193 44 P CA -0.338 62.780 63.100 0.030 0.000 0.765 44 P CB 0.384 32.101 31.700 0.029 0.000 0.823 45 R N 2.117 122.644 120.500 0.044 0.000 2.583 45 R HA 0.256 4.590 4.340 -0.010 0.000 0.274 45 R C -0.506 175.839 176.300 0.074 0.000 0.998 45 R CA 0.590 56.725 56.100 0.058 0.000 1.081 45 R CB -0.086 30.247 30.300 0.055 0.000 0.940 45 R HN 0.386 nan 8.270 nan 0.000 0.413 46 S N 5.564 121.324 115.700 0.100 0.000 2.545 46 S HA 0.382 4.846 4.470 -0.010 0.000 0.259 46 S C -0.831 173.904 174.600 0.225 0.000 1.092 46 S CA -0.860 57.426 58.200 0.143 0.000 1.054 46 S CB 0.135 63.413 63.200 0.130 0.000 1.146 46 S HN 0.630 nan 8.310 nan 0.000 0.447 47 I N 1.075 121.765 120.570 0.199 0.000 3.145 47 I HA 0.685 4.848 4.170 -0.010 0.000 0.313 47 I C -0.789 175.337 176.117 0.015 0.000 1.122 47 I CA -1.571 59.825 61.300 0.161 0.000 0.987 47 I CB 1.625 39.698 38.000 0.121 0.000 1.236 47 I HN 0.433 nan 8.210 nan 0.000 0.453 48 I N 2.787 123.243 120.570 -0.189 0.000 2.533 48 I HA 0.068 4.232 4.170 -0.010 0.000 0.284 48 I C 0.466 176.665 176.117 0.136 0.000 1.109 48 I CA 0.218 61.513 61.300 -0.009 0.000 1.412 48 I CB 0.646 38.657 38.000 0.019 0.000 1.396 48 I HN 0.793 nan 8.210 nan 0.000 0.543 49 N N 5.641 124.442 118.700 0.168 0.000 2.197 49 N HA 0.134 4.868 4.740 -0.010 0.000 0.201 49 N C 0.212 175.794 175.510 0.120 0.000 1.148 49 N CA -0.362 52.767 53.050 0.132 0.000 0.883 49 N CB 0.580 39.120 38.487 0.088 0.000 1.012 49 N HN 0.493 nan 8.380 nan 0.000 0.507 50 R N -0.393 120.220 120.500 0.188 0.000 2.604 50 R HA 0.367 4.701 4.340 -0.010 0.000 0.270 50 R C -2.193 174.272 176.300 0.276 0.000 1.052 50 R CA -0.759 55.416 56.100 0.124 0.000 0.902 50 R CB 1.172 31.434 30.300 -0.064 0.000 1.233 50 R HN 0.101 nan 8.270 nan 0.000 0.455 51 F N 2.864 122.760 119.950 -0.090 0.000 2.547 51 F HA 0.549 5.070 4.527 -0.010 0.000 0.316 51 F C -0.945 174.662 175.800 -0.322 0.000 1.121 51 F CA -0.251 57.598 58.000 -0.252 0.000 0.911 51 F CB 2.099 40.859 39.000 -0.400 0.000 1.179 51 F HN 0.522 nan 8.300 nan 0.000 0.443 52 T N 2.684 116.541 114.554 -1.162 0.000 2.908 52 T HA 0.629 4.972 4.350 -0.010 0.000 0.290 52 T C -1.334 172.534 174.700 -1.387 0.000 1.034 52 T CA -0.832 60.648 62.100 -1.033 0.000 1.010 52 T CB 1.257 69.847 68.868 -0.462 0.000 1.068 52 T HN 0.922 nan 8.240 nan 0.000 0.481 53 C N 2.491 121.237 119.300 -0.923 0.000 2.431 53 C HA 0.726 5.180 4.460 -0.010 0.000 0.321 53 C C -0.835 173.948 174.990 -0.344 0.000 1.202 53 C CA -0.268 58.395 59.018 -0.592 0.000 1.398 53 C CB 0.102 27.721 27.740 -0.201 0.000 2.047 53 C HN 1.072 nan 8.230 nan 0.000 0.465 54 E N 3.216 123.236 120.200 -0.300 0.000 2.227 54 E HA 0.626 4.969 4.350 -0.010 0.000 0.268 54 E C -1.422 175.084 176.600 -0.156 0.000 0.907 54 E CA -0.697 55.591 56.400 -0.187 0.000 0.786 54 E CB 2.258 31.845 29.700 -0.188 0.000 1.191 54 E HN 0.555 nan 8.360 nan 0.000 0.411 55 L N 3.241 124.365 121.223 -0.164 0.000 2.319 55 L HA 0.428 4.762 4.340 -0.010 0.000 0.281 55 L C -0.834 175.885 176.870 -0.252 0.000 1.005 55 L CA -0.373 54.259 54.840 -0.347 0.000 0.828 55 L CB 0.766 42.562 42.059 -0.438 0.000 1.227 55 L HN 0.483 nan 8.230 nan 0.000 0.415 56 N N 4.352 122.900 118.700 -0.252 0.000 2.725 56 N HA -0.213 4.521 4.740 -0.010 0.000 0.251 56 N C 0.961 176.397 175.510 -0.125 0.000 1.031 56 N CA 1.321 54.270 53.050 -0.168 0.000 0.720 56 N CB -1.313 37.080 38.487 -0.156 0.000 0.930 56 N HN 1.274 nan 8.380 nan 0.000 0.543 57 G N -3.100 105.626 108.800 -0.123 0.000 2.179 57 G HA2 -0.310 3.643 3.960 -0.010 0.000 0.260 57 G HA3 -0.310 3.643 3.960 -0.010 0.000 0.260 57 G C -0.006 174.837 174.900 -0.096 0.000 0.977 57 G CA 0.432 45.473 45.100 -0.099 0.000 0.641 57 G HN 0.548 nan 8.290 nan 0.000 0.533 58 V N 1.052 120.903 119.914 -0.105 0.000 2.513 58 V HA 0.439 4.552 4.120 -0.010 0.000 0.299 58 V C 0.679 176.714 176.094 -0.099 0.000 1.035 58 V CA -1.188 61.057 62.300 -0.091 0.000 0.889 58 V CB 1.839 33.617 31.823 -0.075 0.000 0.988 58 V HN 0.397 nan 8.190 nan 0.000 0.440 59 N N 2.353 120.993 118.700 -0.101 0.000 2.454 59 N HA 0.078 4.811 4.740 -0.010 0.000 0.260 59 N C 0.549 176.007 175.510 -0.086 0.000 1.218 59 N CA 0.025 53.002 53.050 -0.121 0.000 0.904 59 N CB 1.697 40.103 38.487 -0.135 0.000 1.065 59 N HN 0.448 nan 8.380 nan 0.000 0.462 60 V N 3.826 123.691 119.914 -0.081 0.000 2.403 60 V HA 0.099 4.213 4.120 -0.010 0.000 0.239 60 V C 0.588 176.607 176.094 -0.124 0.000 1.041 60 V CA 0.672 62.968 62.300 -0.008 0.000 1.051 60 V CB 0.251 32.181 31.823 0.179 0.000 0.704 60 V HN 0.507 nan 8.190 nan 0.000 0.472 61 V N -0.153 119.580 119.914 -0.302 0.000 3.049 61 V HA 0.601 4.714 4.120 -0.010 0.000 0.309 61 V C -2.145 173.691 176.094 -0.430 0.000 1.148 61 V CA -0.526 61.526 62.300 -0.413 0.000 0.990 61 V CB 2.333 33.718 31.823 -0.730 0.000 1.039 61 V HN 0.468 nan 8.190 nan 0.000 0.430 62 D N 2.929 123.128 120.400 -0.334 0.000 2.686 62 D HA 0.546 5.180 4.640 -0.010 0.000 0.249 62 D C -1.469 174.680 176.300 -0.253 0.000 1.260 62 D CA -0.018 53.796 54.000 -0.310 0.000 0.910 62 D CB 2.095 42.757 40.800 -0.230 0.000 1.323 62 D HN 0.299 nan 8.370 nan 0.000 0.561 63 V N 2.205 121.963 119.914 -0.260 0.000 2.444 63 V HA 0.736 4.849 4.120 -0.010 0.000 0.294 63 V C 0.274 176.289 176.094 -0.131 0.000 1.022 63 V CA -1.086 61.080 62.300 -0.223 0.000 0.850 63 V CB 1.432 32.985 31.823 -0.451 0.000 0.992 63 V HN 0.715 nan 8.190 nan 0.000 0.426 64 A N 6.608 129.383 122.820 -0.074 0.000 2.279 64 A HA 0.777 5.091 4.320 -0.010 0.000 0.306 64 A C -0.374 177.232 177.584 0.037 0.000 1.300 64 A CA -0.230 51.792 52.037 -0.025 0.000 0.925 64 A CB -0.117 18.865 19.000 -0.031 0.000 1.152 64 A HN 0.798 nan 8.150 nan 0.000 0.544 65 I N 3.027 123.646 120.570 0.082 0.000 2.336 65 I HA 0.280 4.444 4.170 -0.010 0.000 0.292 65 I C -0.526 175.664 176.117 0.122 0.000 0.991 65 I CA -0.504 60.891 61.300 0.158 0.000 1.227 65 I CB 1.541 39.692 38.000 0.252 0.000 1.366 65 I HN 0.572 nan 8.210 nan 0.000 0.466 66 D N 7.036 127.506 120.400 0.117 0.000 2.340 66 D HA 0.288 4.922 4.640 -0.010 0.000 0.243 66 D C -1.888 174.467 176.300 0.093 0.000 0.988 66 D CA -1.556 52.498 54.000 0.089 0.000 0.959 66 D CB 1.519 42.361 40.800 0.070 0.000 1.226 66 D HN 0.181 nan 8.370 nan 0.000 0.509 67 P HA -0.053 nan 4.420 nan 0.000 0.225 67 P C 0.811 178.149 177.300 0.064 0.000 1.148 67 P CA 0.878 64.023 63.100 0.074 0.000 0.779 67 P CB 0.189 31.926 31.700 0.062 0.000 0.780 68 A N -0.876 121.980 122.820 0.060 0.000 2.209 68 A HA 0.011 4.324 4.320 -0.010 0.000 0.212 68 A C 0.971 178.587 177.584 0.052 0.000 1.158 68 A CA 0.400 52.468 52.037 0.050 0.000 0.742 68 A CB -0.924 18.103 19.000 0.046 0.000 0.790 68 A HN 0.031 nan 8.150 nan 0.000 0.472 69 V N 2.071 122.028 119.914 0.071 0.000 2.572 69 V HA 0.225 4.338 4.120 -0.010 0.000 0.291 69 V C 1.113 177.229 176.094 0.037 0.000 1.039 69 V CA 0.136 62.473 62.300 0.062 0.000 1.055 69 V CB 0.796 32.692 31.823 0.120 0.000 0.969 69 V HN 0.595 nan 8.190 nan 0.000 0.482 70 S N 3.776 119.477 115.700 0.001 0.000 2.608 70 S HA 0.166 4.630 4.470 -0.010 0.000 0.261 70 S C 0.355 174.958 174.600 0.004 0.000 1.314 70 S CA -0.471 57.727 58.200 -0.003 0.000 0.992 70 S CB 0.567 63.752 63.200 -0.025 0.000 0.935 70 S HN 0.733 nan 8.310 nan 0.000 0.564 71 T N 3.279 117.837 114.554 0.007 0.000 2.933 71 T HA 0.080 4.424 4.350 -0.010 0.000 0.306 71 T C -0.068 174.625 174.700 -0.012 0.000 1.045 71 T CA 0.801 62.907 62.100 0.011 0.000 1.143 71 T CB -0.762 68.103 68.868 -0.006 0.000 1.003 71 T HN 0.754 nan 8.240 nan 0.000 0.540 72 N N 1.431 120.132 118.700 0.001 0.000 2.621 72 N HA -0.104 4.630 4.740 -0.010 0.000 0.269 72 N C -2.911 172.576 175.510 -0.039 0.000 1.154 72 N CA -0.132 52.900 53.050 -0.030 0.000 0.696 72 N CB -0.951 37.502 38.487 -0.057 0.000 0.878 72 N HN 0.385 nan 8.380 nan 0.000 0.550 73 P HA 0.010 nan 4.420 nan 0.000 0.262 73 P C -0.447 176.734 177.300 -0.197 0.000 1.182 73 P CA 0.417 63.458 63.100 -0.100 0.000 0.761 73 P CB 0.244 31.995 31.700 0.085 0.000 0.795 74 Y N 4.305 124.234 120.300 -0.617 0.000 2.391 74 Y HA 0.641 5.185 4.550 -0.009 0.000 0.341 74 Y C -1.548 173.839 175.900 -0.855 0.000 0.965 74 Y CA -0.994 56.797 58.100 -0.513 0.000 1.067 74 Y CB 1.116 39.397 38.460 -0.299 0.000 1.199 74 Y HN 0.201 nan 8.280 nan 0.000 0.450 75 F N 4.430 123.874 119.950 -0.842 0.000 2.561 75 F HA 0.406 4.928 4.527 -0.009 0.000 0.313 75 F C -0.581 174.907 175.800 -0.520 0.000 1.126 75 F CA -0.822 56.874 58.000 -0.506 0.000 0.918 75 F CB 2.144 40.972 39.000 -0.286 0.000 1.199 75 F HN 0.485 nan 8.300 nan 0.000 0.444 76 E N 4.490 124.653 120.200 -0.063 0.000 2.234 76 E HA 0.690 5.034 4.350 -0.010 0.000 0.266 76 E C -1.688 175.014 176.600 0.170 0.000 0.877 76 E CA -0.538 55.788 56.400 -0.122 0.000 0.758 76 E CB 1.880 31.546 29.700 -0.057 0.000 1.170 76 E HN 0.509 nan 8.360 nan 0.000 0.415 77 F N 0.439 120.412 119.950 0.038 0.000 2.877 77 F HA 0.530 5.051 4.527 -0.010 0.000 0.319 77 F C -1.562 174.272 175.800 0.057 0.000 1.174 77 F CA -1.197 56.842 58.000 0.064 0.000 0.903 77 F CB 1.013 40.067 39.000 0.090 0.000 1.357 77 F HN 0.087 nan 8.300 nan 0.000 0.472 78 D N 1.064 121.613 120.400 0.248 0.000 2.498 78 D HA 0.590 5.224 4.640 -0.010 0.000 0.247 78 D C -1.007 175.428 176.300 0.225 0.000 1.070 78 D CA -0.290 53.792 54.000 0.137 0.000 0.842 78 D CB 2.180 43.040 40.800 0.100 0.000 1.361 78 D HN 0.924 nan 8.370 nan 0.000 0.484 79 A N 1.788 124.730 122.820 0.204 0.000 2.324 79 A HA 0.482 4.795 4.320 -0.010 0.000 0.330 79 A C -0.102 177.593 177.584 0.186 0.000 1.165 79 A CA -0.781 51.419 52.037 0.271 0.000 0.813 79 A CB 1.179 20.482 19.000 0.506 0.000 1.197 79 A HN 0.410 nan 8.150 nan 0.000 0.484 80 K N 2.284 122.765 120.400 0.134 0.000 2.264 80 K HA 0.474 4.788 4.320 -0.010 0.000 0.277 80 K C -1.269 175.364 176.600 0.055 0.000 1.067 80 K CA -0.280 56.056 56.287 0.082 0.000 0.900 80 K CB 0.595 33.127 32.500 0.053 0.000 1.124 80 K HN 0.398 nan 8.250 nan 0.000 0.469 81 V N 5.510 125.457 119.914 0.056 0.000 2.320 81 V HA 0.050 4.164 4.120 -0.010 0.000 0.265 81 V C 0.272 176.364 176.094 -0.003 0.000 1.048 81 V CA -0.393 61.915 62.300 0.014 0.000 0.865 81 V CB 0.886 32.738 31.823 0.047 0.000 1.043 81 V HN 0.849 nan 8.190 nan 0.000 0.474 82 D N 3.251 123.635 120.400 -0.026 0.000 2.213 82 D HA 0.277 4.911 4.640 -0.010 0.000 0.205 82 D C 0.787 177.071 176.300 -0.027 0.000 0.961 82 D CA 1.163 55.151 54.000 -0.022 0.000 0.853 82 D CB 0.857 41.642 40.800 -0.025 0.000 0.967 82 D HN 0.665 nan 8.370 nan 0.000 0.496 83 A N -0.296 122.497 122.820 -0.045 0.000 2.612 83 A HA 0.666 4.980 4.320 -0.010 0.000 0.293 83 A C -1.047 176.500 177.584 -0.062 0.000 1.075 83 A CA -0.342 51.669 52.037 -0.045 0.000 0.680 83 A CB 1.002 19.975 19.000 -0.044 0.000 1.279 83 A HN 0.037 nan 8.150 nan 0.000 0.411 84 A N -0.253 122.540 122.820 -0.045 0.000 2.531 84 A HA 0.577 4.891 4.320 -0.010 0.000 0.236 84 A C 1.073 178.615 177.584 -0.071 0.000 1.062 84 A CA 1.416 53.425 52.037 -0.047 0.000 0.760 84 A CB -0.316 18.669 19.000 -0.025 0.000 0.995 84 A HN 2.744 nan 8.150 nan 0.000 0.501 85 G N 1.014 109.763 108.800 -0.085 0.000 2.563 85 G HA2 0.475 4.429 3.960 -0.010 0.000 0.068 85 G HA3 0.475 4.429 3.960 -0.010 0.000 0.068 85 G C -0.827 174.010 174.900 -0.105 0.000 1.001 85 G CA 0.139 45.182 45.100 -0.095 0.000 1.188 85 G HN 1.481 nan 8.290 nan 0.000 0.512 86 E N -0.629 119.465 120.200 -0.177 0.000 2.363 86 E HA 0.567 4.911 4.350 -0.010 0.000 0.281 86 E C -1.741 174.696 176.600 -0.271 0.000 0.953 86 E CA -0.939 55.380 56.400 -0.135 0.000 0.778 86 E CB 1.481 31.167 29.700 -0.024 0.000 1.220 86 E HN 0.249 nan 8.360 nan 0.000 0.431 87 F N 1.756 121.659 119.950 -0.077 0.000 2.443 87 F HA 0.313 4.834 4.527 -0.010 0.000 0.353 87 F C 0.752 176.341 175.800 -0.352 0.000 1.101 87 F CA -0.063 57.767 58.000 -0.282 0.000 1.226 87 F CB 1.117 39.919 39.000 -0.329 0.000 1.140 87 F HN 0.367 nan 8.300 nan 0.000 0.557 88 K N 4.211 124.423 120.400 -0.314 0.000 2.413 88 K HA 0.487 4.801 4.320 -0.010 0.000 0.257 88 K C -1.772 174.541 176.600 -0.478 0.000 0.946 88 K CA -0.478 55.663 56.287 -0.245 0.000 0.823 88 K CB 0.758 33.175 32.500 -0.139 0.000 1.109 88 K HN 0.430 nan 8.250 nan 0.000 0.427 89 F N 1.929 121.846 119.950 -0.054 0.000 2.436 89 F HA 0.373 4.895 4.527 -0.008 0.000 0.340 89 F C 0.128 175.675 175.800 -0.422 0.000 1.113 89 F CA -0.564 57.248 58.000 -0.314 0.000 1.022 89 F CB 2.284 41.177 39.000 -0.178 0.000 1.128 89 F HN 0.287 nan 8.300 nan 0.000 0.466 90 T N 2.781 117.012 114.554 -0.539 0.000 2.848 90 T HA 0.344 4.688 4.350 -0.010 0.000 0.285 90 T C -1.249 173.209 174.700 -0.402 0.000 0.995 90 T CA -0.723 61.162 62.100 -0.359 0.000 0.970 90 T CB 1.041 69.733 68.868 -0.294 0.000 0.976 90 T HN 0.424 nan 8.240 nan 0.000 0.441 91 W N 2.485 123.821 121.300 0.060 0.000 2.656 91 W HA 0.442 5.097 4.660 -0.009 0.000 0.327 91 W C -1.346 175.121 176.519 -0.086 0.000 1.041 91 W CA -0.932 56.533 57.345 0.201 0.000 1.229 91 W CB 1.375 31.084 29.460 0.415 0.000 1.397 91 W HN 0.622 nan 8.180 nan 0.000 0.479 92 Y N 1.792 122.249 120.300 0.261 0.000 2.342 92 Y HA 0.139 4.683 4.550 -0.010 0.000 0.338 92 Y C 0.596 176.556 175.900 0.101 0.000 0.965 92 Y CA -0.337 57.819 58.100 0.093 0.000 1.159 92 Y CB 0.840 39.322 38.460 0.036 0.000 1.157 92 Y HN 0.198 nan 8.280 nan 0.000 0.486 93 D N 1.942 122.430 120.400 0.146 0.000 2.264 93 D HA 0.017 4.651 4.640 -0.010 0.000 0.249 93 D C 0.368 176.750 176.300 0.136 0.000 1.070 93 D CA -0.016 54.077 54.000 0.155 0.000 0.912 93 D CB 1.418 42.325 40.800 0.179 0.000 1.193 93 D HN 0.643 nan 8.370 nan 0.000 0.427 94 D N 0.700 121.182 120.400 0.137 0.000 2.182 94 D HA -0.185 4.449 4.640 -0.010 0.000 0.201 94 D C 1.138 177.498 176.300 0.100 0.000 0.986 94 D CA 1.002 55.070 54.000 0.112 0.000 0.847 94 D CB 0.039 40.908 40.800 0.115 0.000 0.942 94 D HN 0.555 nan 8.370 nan 0.000 0.467 95 D N -1.305 119.164 120.400 0.116 0.000 2.349 95 D HA 0.099 4.732 4.640 -0.010 0.000 0.224 95 D C 1.501 177.839 176.300 0.064 0.000 1.029 95 D CA 0.844 54.900 54.000 0.093 0.000 0.879 95 D CB -0.018 40.849 40.800 0.112 0.000 0.906 95 D HN 0.210 nan 8.370 nan 0.000 0.528 96 G N -0.580 108.253 108.800 0.055 0.000 2.213 96 G HA2 -0.266 3.688 3.960 -0.010 0.000 0.236 96 G HA3 -0.266 3.688 3.960 -0.010 0.000 0.236 96 G C 0.379 175.266 174.900 -0.021 0.000 0.991 96 G CA 0.160 45.278 45.100 0.030 0.000 0.629 96 G HN 0.431 nan 8.290 nan 0.000 0.517 97 S N -0.266 115.396 115.700 -0.064 0.000 2.572 97 S HA 0.524 4.988 4.470 -0.010 0.000 0.279 97 S C 0.271 174.591 174.600 -0.466 0.000 1.341 97 S CA 0.036 58.090 58.200 -0.244 0.000 1.043 97 S CB 2.243 65.293 63.200 -0.251 0.000 0.887 97 S HN 0.838 nan 8.310 nan 0.000 0.516 98 V N 3.424 123.024 119.914 -0.523 0.000 2.487 98 V HA 0.413 4.527 4.120 -0.010 0.000 0.298 98 V C -1.334 174.442 176.094 -0.530 0.000 1.028 98 V CA -0.755 61.212 62.300 -0.555 0.000 0.860 98 V CB 0.824 32.416 31.823 -0.385 0.000 0.991 98 V HN 0.788 nan 8.190 nan 0.000 0.427 99 Y N 2.025 122.373 120.300 0.079 0.000 2.387 99 Y HA 0.748 5.292 4.550 -0.009 0.000 0.336 99 Y C 0.306 176.413 175.900 0.344 0.000 1.067 99 Y CA -1.047 57.171 58.100 0.196 0.000 1.114 99 Y CB 1.406 39.979 38.460 0.188 0.000 1.208 99 Y HN 0.570 nan 8.280 nan 0.000 0.458 100 E N 1.023 121.496 120.200 0.456 0.000 2.340 100 E HA 0.402 4.745 4.350 -0.010 0.000 0.273 100 E C -1.790 175.086 176.600 0.461 0.000 0.891 100 E CA -0.999 55.639 56.400 0.396 0.000 0.757 100 E CB 2.720 32.530 29.700 0.182 0.000 1.231 100 E HN 0.525 nan 8.360 nan 0.000 0.439 101 D N 0.748 121.456 120.400 0.513 0.000 2.732 101 D HA 0.476 5.109 4.640 -0.010 0.000 0.229 101 D C -1.713 174.865 176.300 0.463 0.000 1.152 101 D CA -0.582 53.705 54.000 0.478 0.000 0.854 101 D CB 2.196 43.332 40.800 0.560 0.000 1.590 101 D HN 0.120 nan 8.370 nan 0.000 0.468 102 V N 2.927 123.054 119.914 0.354 0.000 2.525 102 V HA 0.452 4.566 4.120 -0.010 0.000 0.299 102 V C -0.501 175.776 176.094 0.305 0.000 1.034 102 V CA -0.776 61.696 62.300 0.287 0.000 0.863 102 V CB 1.820 33.740 31.823 0.162 0.000 0.999 102 V HN 0.485 nan 8.190 nan 0.000 0.423 103 K N 7.251 127.880 120.400 0.382 0.000 2.502 103 K HA 0.589 4.903 4.320 -0.010 0.000 0.254 103 K C -2.755 174.023 176.600 0.297 0.000 0.947 103 K CA -1.865 54.633 56.287 0.351 0.000 0.834 103 K CB 2.407 35.178 32.500 0.452 0.000 1.112 103 K HN 0.387 nan 8.250 nan 0.000 0.427 104 P HA 0.153 nan 4.420 nan 0.000 0.271 104 P C -0.869 176.521 177.300 0.150 0.000 1.218 104 P CA -0.262 62.914 63.100 0.128 0.000 0.780 104 P CB 1.011 32.764 31.700 0.089 0.000 0.901 105 I N 0.889 121.513 120.570 0.090 0.000 2.619 105 I HA 0.612 4.776 4.170 -0.010 0.000 0.292 105 I C -1.108 175.029 176.117 0.032 0.000 1.100 105 I CA -0.935 60.419 61.300 0.090 0.000 1.043 105 I CB 2.028 40.112 38.000 0.139 0.000 1.239 105 I HN 0.393 nan 8.210 nan 0.000 0.420 106 A N 6.255 129.099 122.820 0.040 0.000 2.311 106 A HA 0.900 5.214 4.320 -0.010 0.000 0.334 106 A C -1.136 176.461 177.584 0.020 0.000 1.139 106 A CA -0.450 51.600 52.037 0.022 0.000 0.830 106 A CB 1.669 20.684 19.000 0.025 0.000 1.234 106 A HN 0.508 nan 8.150 nan 0.000 0.483 107 V N 0.000 119.920 119.914 0.010 0.000 2.409 107 V HA 0.000 4.114 4.120 -0.010 0.000 0.244 107 V CA 0.000 62.306 62.300 0.010 0.000 1.235 107 V CB 0.000 31.823 31.823 0.000 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556