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 2hh7_1_A DATA FIRST_RESID 4 DATA SEQUENCE ELTAKKRAAL NRLKTVRGHL DGIVRMLESD AYCVDVMKQI SAVQSSLERA DATA SEQUENCE NRVMLHNHLE TCFSTAVLDG HGQAAIEELI DAVKF 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 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.603 176.600 0.004 0.000 1.382 4 E CA 0.000 56.403 56.400 0.005 0.000 0.976 4 E CB 0.000 29.702 29.700 0.003 0.000 0.812 5 L N 2.129 123.353 121.223 0.002 0.000 2.264 5 L HA 0.438 4.776 4.340 -0.004 0.000 0.289 5 L C 0.230 177.098 176.870 -0.003 0.000 1.044 5 L CA 0.107 54.948 54.840 0.001 0.000 0.807 5 L CB 1.412 43.471 42.059 0.000 0.000 1.192 5 L HN 0.478 nan 8.230 nan 0.000 0.425 6 T N 3.844 118.396 114.554 -0.004 0.000 2.906 6 T HA 0.142 4.490 4.350 -0.004 0.000 0.320 6 T C 1.539 176.228 174.700 -0.019 0.000 1.088 6 T CA 0.424 62.517 62.100 -0.012 0.000 1.120 6 T CB 0.957 69.816 68.868 -0.014 0.000 1.000 6 T HN 0.856 nan 8.240 nan 0.000 0.550 7 A N 4.030 126.834 122.820 -0.027 0.000 2.018 7 A HA -0.348 3.969 4.320 -0.004 0.000 0.250 7 A C 2.163 179.724 177.584 -0.038 0.000 2.130 7 A CA 2.672 54.688 52.037 -0.035 0.000 0.912 7 A CB -0.936 18.032 19.000 -0.054 0.000 0.799 7 A HN 0.937 nan 8.150 nan 0.000 0.504 8 K N -0.602 119.763 120.400 -0.058 0.000 2.026 8 K HA -0.149 4.169 4.320 -0.004 0.000 0.208 8 K C 2.114 178.698 176.600 -0.026 0.000 1.048 8 K CA 1.632 57.886 56.287 -0.056 0.000 0.929 8 K CB -0.270 32.172 32.500 -0.097 0.000 0.713 8 K HN 0.552 nan 8.250 nan 0.000 0.439 9 K N 0.527 120.917 120.400 -0.018 0.000 2.147 9 K HA -0.063 4.254 4.320 -0.004 0.000 0.205 9 K C 2.226 178.822 176.600 -0.006 0.000 1.049 9 K CA 0.731 57.014 56.287 -0.006 0.000 0.936 9 K CB -0.019 32.482 32.500 0.001 0.000 0.722 9 K HN 0.052 nan 8.250 nan 0.000 0.446 10 R N 0.701 121.196 120.500 -0.008 0.000 2.070 10 R HA -0.082 4.256 4.340 -0.004 0.000 0.233 10 R C 2.313 178.610 176.300 -0.006 0.000 1.137 10 R CA 1.641 57.737 56.100 -0.006 0.000 0.945 10 R CB -0.806 29.489 30.300 -0.008 0.000 0.845 10 R HN 0.236 nan 8.270 nan 0.000 0.430 11 A N 0.934 123.749 122.820 -0.008 0.000 1.873 11 A HA -0.015 4.302 4.320 -0.004 0.000 0.215 11 A C 2.398 179.981 177.584 -0.002 0.000 1.186 11 A CA 1.713 53.747 52.037 -0.005 0.000 0.616 11 A CB -0.675 18.320 19.000 -0.008 0.000 0.823 11 A HN 0.345 nan 8.150 nan 0.000 0.442 12 A N -0.181 122.637 122.820 -0.003 0.000 1.903 12 A HA -0.168 4.150 4.320 -0.004 0.000 0.219 12 A C 2.176 179.760 177.584 -0.001 0.000 1.191 12 A CA 2.000 54.036 52.037 -0.001 0.000 0.638 12 A CB -0.753 18.245 19.000 -0.003 0.000 0.823 12 A HN 0.826 nan 8.150 nan 0.000 0.451 13 L N 0.135 121.357 121.223 -0.002 0.000 2.017 13 L HA -0.173 4.165 4.340 -0.004 0.000 0.208 13 L C 1.878 178.748 176.870 0.001 0.000 1.073 13 L CA 2.547 57.386 54.840 -0.001 0.000 0.745 13 L CB -0.720 41.338 42.059 -0.001 0.000 0.894 13 L HN 0.343 nan 8.230 nan 0.000 0.432 14 N N -0.182 118.519 118.700 0.001 0.000 2.142 14 N HA -0.185 4.553 4.740 -0.004 0.000 0.186 14 N C 1.952 177.466 175.510 0.006 0.000 1.023 14 N CA 1.416 54.468 53.050 0.003 0.000 0.852 14 N CB -0.373 38.115 38.487 0.001 0.000 0.998 14 N HN 0.339 nan 8.380 nan 0.000 0.424 15 R N 0.441 120.945 120.500 0.007 0.000 2.094 15 R HA -0.108 4.230 4.340 -0.004 0.000 0.239 15 R C 1.715 178.023 176.300 0.015 0.000 1.137 15 R CA 1.277 57.384 56.100 0.012 0.000 0.943 15 R CB -0.443 29.863 30.300 0.010 0.000 0.850 15 R HN 0.050 nan 8.270 nan 0.000 0.433 16 L N 1.120 122.348 121.223 0.008 0.000 2.079 16 L HA -0.179 4.159 4.340 -0.004 0.000 0.210 16 L C 2.201 179.078 176.870 0.011 0.000 1.081 16 L CA 1.875 56.719 54.840 0.007 0.000 0.752 16 L CB -0.493 41.566 42.059 -0.000 0.000 0.896 16 L HN 0.184 nan 8.230 nan 0.000 0.433 17 K N -1.423 118.984 120.400 0.011 0.000 2.001 17 K HA -0.121 4.197 4.320 -0.004 0.000 0.208 17 K C 2.006 178.617 176.600 0.019 0.000 1.048 17 K CA 1.732 58.025 56.287 0.012 0.000 0.932 17 K CB -0.474 32.031 32.500 0.007 0.000 0.715 17 K HN 0.222 nan 8.250 nan 0.000 0.437 18 T N 0.994 115.560 114.554 0.020 0.000 2.721 18 T HA -0.155 4.192 4.350 -0.004 0.000 0.268 18 T C 1.852 176.589 174.700 0.061 0.000 1.038 18 T CA 1.430 63.547 62.100 0.028 0.000 1.145 18 T CB -0.192 68.689 68.868 0.022 0.000 0.858 18 T HN -0.031 nan 8.240 nan 0.000 0.459 19 V N 0.860 120.812 119.914 0.063 0.000 2.591 19 V HA -0.016 4.102 4.120 -0.004 0.000 0.249 19 V C 2.487 178.622 176.094 0.069 0.000 1.053 19 V CA 1.251 63.602 62.300 0.085 0.000 1.068 19 V CB -0.530 31.315 31.823 0.037 0.000 0.689 19 V HN 0.354 nan 8.190 nan 0.000 0.462 20 R N 0.435 120.960 120.500 0.042 0.000 2.148 20 R HA -0.101 4.237 4.340 -0.004 0.000 0.227 20 R C 2.204 178.531 176.300 0.044 0.000 1.103 20 R CA 1.515 57.633 56.100 0.031 0.000 0.983 20 R CB -0.432 29.878 30.300 0.017 0.000 0.874 20 R HN 0.531 nan 8.270 nan 0.000 0.451 21 G N -1.022 107.811 108.800 0.055 0.000 2.396 21 G HA2 -0.263 3.695 3.960 -0.004 0.000 0.214 21 G HA3 -0.263 3.695 3.960 -0.004 0.000 0.214 21 G C 1.210 176.167 174.900 0.094 0.000 1.166 21 G CA 0.754 45.885 45.100 0.051 0.000 0.793 21 G HN 0.474 nan 8.290 nan 0.000 0.533 22 H N -0.439 118.629 119.070 -0.004 0.000 2.319 22 H HA -0.047 4.506 4.556 -0.004 0.000 0.297 22 H C 2.518 177.843 175.328 -0.005 0.000 1.097 22 H CA 0.764 56.809 56.048 -0.004 0.000 1.285 22 H CB 0.056 29.815 29.762 -0.005 0.000 1.368 22 H HN 0.124 nan 8.280 nan 0.000 0.495 23 L N 0.960 122.248 121.223 0.108 0.000 2.079 23 L HA -0.209 4.129 4.340 -0.004 0.000 0.210 23 L C 1.917 178.808 176.870 0.035 0.000 1.081 23 L CA 1.634 56.488 54.840 0.023 0.000 0.752 23 L CB -0.909 41.151 42.059 0.002 0.000 0.896 23 L HN 0.488 nan 8.230 nan 0.000 0.433 24 D N -0.411 120.016 120.400 0.046 0.000 2.123 24 D HA -0.153 4.485 4.640 -0.004 0.000 0.196 24 D C 1.982 178.305 176.300 0.038 0.000 0.992 24 D CA 1.533 55.553 54.000 0.034 0.000 0.833 24 D CB 0.017 40.836 40.800 0.030 0.000 0.954 24 D HN 0.395 nan 8.370 nan 0.000 0.455 25 G N 0.856 109.691 108.800 0.059 0.000 2.418 25 G HA2 -0.211 3.747 3.960 -0.004 0.000 0.217 25 G HA3 -0.211 3.747 3.960 -0.004 0.000 0.217 25 G C 1.847 176.781 174.900 0.058 0.000 1.158 25 G CA 0.444 45.581 45.100 0.061 0.000 0.771 25 G HN 0.273 nan 8.290 nan 0.000 0.545 26 I N 0.188 120.796 120.570 0.062 0.000 2.233 26 I HA -0.108 4.060 4.170 -0.004 0.000 0.243 26 I C 2.754 178.881 176.117 0.017 0.000 1.093 26 I CA 0.294 61.614 61.300 0.033 0.000 1.380 26 I CB -0.361 37.640 38.000 0.002 0.000 1.067 26 I HN -0.001 nan 8.210 nan 0.000 0.413 27 V N 0.925 120.847 119.914 0.013 0.000 2.324 27 V HA -0.338 3.779 4.120 -0.004 0.000 0.250 27 V C 2.685 178.787 176.094 0.012 0.000 1.060 27 V CA 2.101 64.406 62.300 0.008 0.000 1.042 27 V CB -0.734 31.093 31.823 0.007 0.000 0.650 27 V HN 0.372 nan 8.190 nan 0.000 0.450 28 R N 0.181 120.691 120.500 0.017 0.000 2.070 28 R HA -0.181 4.157 4.340 -0.004 0.000 0.232 28 R C 2.493 178.805 176.300 0.019 0.000 1.138 28 R CA 2.293 58.404 56.100 0.018 0.000 0.936 28 R CB -0.386 29.926 30.300 0.020 0.000 0.839 28 R HN 0.678 nan 8.270 nan 0.000 0.429 29 M N -0.700 118.915 119.600 0.024 0.000 2.213 29 M HA -0.109 4.369 4.480 -0.004 0.000 0.263 29 M C 1.702 178.016 176.300 0.023 0.000 1.062 29 M CA 1.573 56.889 55.300 0.027 0.000 1.105 29 M CB -0.397 32.224 32.600 0.034 0.000 1.385 29 M HN 0.131 nan 8.290 nan 0.000 0.417 30 L N 1.190 122.422 121.223 0.015 0.000 2.093 30 L HA -0.063 4.275 4.340 -0.004 0.000 0.208 30 L C 2.410 179.287 176.870 0.011 0.000 1.085 30 L CA 1.904 56.749 54.840 0.009 0.000 0.755 30 L CB -0.951 41.109 42.059 0.001 0.000 0.904 30 L HN 0.428 nan 8.230 nan 0.000 0.435 31 E N -1.267 118.940 120.200 0.011 0.000 2.153 31 E HA -0.144 4.204 4.350 -0.004 0.000 0.194 31 E C 1.508 178.116 176.600 0.013 0.000 0.988 31 E CA 1.127 57.534 56.400 0.011 0.000 0.811 31 E CB 0.078 29.784 29.700 0.010 0.000 0.746 31 E HN 0.360 nan 8.360 nan 0.000 0.466 32 S N 0.782 116.493 115.700 0.017 0.000 2.710 32 S HA -0.015 4.452 4.470 -0.004 0.000 0.224 32 S C -0.130 174.485 174.600 0.025 0.000 0.948 32 S CA 0.391 58.603 58.200 0.020 0.000 0.949 32 S CB -0.040 63.172 63.200 0.021 0.000 0.778 32 S HN 0.359 nan 8.310 nan 0.000 0.498 33 D N 1.654 122.069 120.400 0.025 0.000 2.686 33 D HA -0.200 4.438 4.640 -0.004 0.000 0.235 33 D C 0.335 176.664 176.300 0.049 0.000 1.160 33 D CA 0.625 54.643 54.000 0.031 0.000 0.645 33 D CB -1.202 39.615 40.800 0.028 0.000 1.039 33 D HN 0.563 nan 8.370 nan 0.000 0.423 34 A N 0.785 123.635 122.820 0.051 0.000 2.507 34 A HA 0.216 4.533 4.320 -0.004 0.000 0.235 34 A C 0.258 177.914 177.584 0.120 0.000 1.070 34 A CA 0.030 52.115 52.037 0.080 0.000 0.768 34 A CB 0.062 19.099 19.000 0.062 0.000 1.011 34 A HN 0.540 nan 8.150 nan 0.000 0.502 35 Y N 1.724 122.027 120.300 0.005 0.000 2.804 35 Y HA -0.029 4.519 4.550 -0.004 0.000 0.338 35 Y C 1.486 177.389 175.900 0.004 0.000 1.252 35 Y CA 0.160 58.263 58.100 0.004 0.000 1.576 35 Y CB 0.067 38.530 38.460 0.004 0.000 1.223 35 Y HN 0.715 nan 8.280 nan 0.000 0.536 36 C N 3.924 122.962 119.300 -0.436 0.000 2.375 36 C HA -0.280 4.178 4.460 -0.004 0.000 0.274 36 C C 2.472 177.174 174.990 -0.480 0.000 1.190 36 C CA 1.459 60.240 59.018 -0.394 0.000 1.775 36 C CB -1.157 26.397 27.740 -0.310 0.000 2.067 36 C HN 0.882 nan 8.230 nan 0.000 0.463 37 V N 0.940 120.328 119.914 -0.876 0.000 2.358 37 V HA -0.169 3.949 4.120 -0.004 0.000 0.246 37 V C 2.141 178.099 176.094 -0.227 0.000 1.047 37 V CA 2.232 64.254 62.300 -0.463 0.000 1.035 37 V CB -0.710 30.867 31.823 -0.409 0.000 0.658 37 V HN 0.506 nan 8.190 nan 0.000 0.452 38 D N 0.325 120.620 120.400 -0.175 0.000 2.106 38 D HA -0.164 4.474 4.640 -0.004 0.000 0.191 38 D C 2.222 178.510 176.300 -0.021 0.000 0.997 38 D CA 1.596 55.591 54.000 -0.008 0.000 0.834 38 D CB -0.604 40.253 40.800 0.094 0.000 0.956 38 D HN 0.319 nan 8.370 nan 0.000 0.448 39 V N 1.326 121.212 119.914 -0.047 0.000 2.252 39 V HA -0.316 3.801 4.120 -0.004 0.000 0.249 39 V C 2.646 178.707 176.094 -0.056 0.000 1.056 39 V CA 1.787 64.062 62.300 -0.041 0.000 1.022 39 V CB -0.530 31.262 31.823 -0.052 0.000 0.641 39 V HN 0.211 nan 8.190 nan 0.000 0.445 40 M N -0.451 119.099 119.600 -0.084 0.000 2.106 40 M HA -0.260 4.218 4.480 -0.004 0.000 0.259 40 M C 2.214 178.482 176.300 -0.054 0.000 1.068 40 M CA 2.056 57.311 55.300 -0.075 0.000 1.100 40 M CB -0.525 32.019 32.600 -0.093 0.000 1.351 40 M HN 0.327 nan 8.290 nan 0.000 0.404 41 K N -0.540 119.836 120.400 -0.040 0.000 2.217 41 K HA -0.113 4.204 4.320 -0.004 0.000 0.202 41 K C 2.014 178.615 176.600 0.002 0.000 1.051 41 K CA 0.723 57.002 56.287 -0.014 0.000 0.952 41 K CB -0.130 32.372 32.500 0.005 0.000 0.736 41 K HN 0.275 nan 8.250 nan 0.000 0.453 42 Q N 0.960 120.763 119.800 0.005 0.000 2.083 42 Q HA 0.009 4.347 4.340 -0.004 0.000 0.198 42 Q C 2.143 178.069 176.000 -0.124 0.000 0.969 42 Q CA 1.178 56.995 55.803 0.022 0.000 0.838 42 Q CB -0.173 28.601 28.738 0.060 0.000 0.900 42 Q HN 0.382 nan 8.270 nan 0.000 0.436 43 I N 0.310 120.818 120.570 -0.102 0.000 2.226 43 I HA -0.253 3.914 4.170 -0.004 0.000 0.245 43 I C 2.060 178.107 176.117 -0.117 0.000 1.100 43 I CA 0.921 62.146 61.300 -0.125 0.000 1.374 43 I CB -0.142 37.808 38.000 -0.083 0.000 1.057 43 I HN 0.065 nan 8.210 nan 0.000 0.413 44 S N 0.657 116.311 115.700 -0.077 0.000 2.382 44 S HA -0.150 4.318 4.470 -0.004 0.000 0.228 44 S C 2.248 176.817 174.600 -0.051 0.000 1.027 44 S CA 1.250 59.417 58.200 -0.056 0.000 0.991 44 S CB -0.304 62.877 63.200 -0.033 0.000 0.823 44 S HN 0.542 nan 8.310 nan 0.000 0.469 45 A N 1.150 123.945 122.820 -0.043 0.000 1.883 45 A HA -0.080 4.238 4.320 -0.004 0.000 0.217 45 A C 2.345 179.889 177.584 -0.066 0.000 1.186 45 A CA 1.626 53.671 52.037 0.013 0.000 0.624 45 A CB -1.019 18.090 19.000 0.181 0.000 0.822 45 A HN 0.336 nan 8.150 nan 0.000 0.444 46 V N 0.431 120.175 119.914 -0.284 0.000 2.287 46 V HA -0.353 3.764 4.120 -0.004 0.000 0.248 46 V C 2.722 178.749 176.094 -0.113 0.000 1.053 46 V CA 2.386 64.520 62.300 -0.276 0.000 1.027 46 V CB -0.948 30.658 31.823 -0.361 0.000 0.646 46 V HN 0.703 nan 8.190 nan 0.000 0.447 47 Q N 0.403 120.145 119.800 -0.097 0.000 2.135 47 Q HA -0.207 4.130 4.340 -0.004 0.000 0.204 47 Q C 2.400 178.378 176.000 -0.038 0.000 0.981 47 Q CA 2.080 57.847 55.803 -0.061 0.000 0.856 47 Q CB -0.494 28.211 28.738 -0.055 0.000 0.902 47 Q HN 0.815 nan 8.270 nan 0.000 0.425 48 S N 0.461 116.145 115.700 -0.028 0.000 2.368 48 S HA -0.140 4.328 4.470 -0.004 0.000 0.224 48 S C 2.130 176.729 174.600 -0.002 0.000 1.029 48 S CA 1.250 59.443 58.200 -0.010 0.000 0.988 48 S CB -0.366 62.834 63.200 0.001 0.000 0.838 48 S HN 0.226 nan 8.310 nan 0.000 0.462 49 S N 1.383 117.087 115.700 0.007 0.000 2.382 49 S HA 0.101 4.569 4.470 -0.004 0.000 0.228 49 S C 1.814 176.415 174.600 0.002 0.000 1.027 49 S CA 0.964 59.174 58.200 0.017 0.000 0.991 49 S CB -0.655 62.573 63.200 0.046 0.000 0.823 49 S HN 0.534 nan 8.310 nan 0.000 0.469 50 L N 0.879 122.094 121.223 -0.013 0.000 2.042 50 L HA -0.121 4.217 4.340 -0.004 0.000 0.210 50 L C 2.718 179.575 176.870 -0.021 0.000 1.076 50 L CA 1.627 56.454 54.840 -0.022 0.000 0.749 50 L CB -0.693 41.344 42.059 -0.036 0.000 0.893 50 L HN 0.327 nan 8.230 nan 0.000 0.432 51 E N 0.558 120.746 120.200 -0.020 0.000 2.072 51 E HA -0.228 4.120 4.350 -0.004 0.000 0.191 51 E C 2.162 178.756 176.600 -0.010 0.000 0.985 51 E CA 1.203 57.591 56.400 -0.019 0.000 0.801 51 E CB -0.036 29.653 29.700 -0.018 0.000 0.750 51 E HN 0.244 nan 8.360 nan 0.000 0.452 52 R N -0.128 120.370 120.500 -0.003 0.000 2.075 52 R HA -0.039 4.299 4.340 -0.004 0.000 0.232 52 R C 2.152 178.456 176.300 0.008 0.000 1.126 52 R CA 1.616 57.719 56.100 0.006 0.000 0.963 52 R CB -0.495 29.811 30.300 0.010 0.000 0.858 52 R HN 0.163 nan 8.270 nan 0.000 0.435 53 A N 0.797 123.619 122.820 0.003 0.000 1.933 53 A HA -0.172 4.146 4.320 -0.004 0.000 0.218 53 A C 1.944 179.527 177.584 -0.002 0.000 1.175 53 A CA 1.721 53.759 52.037 0.001 0.000 0.628 53 A CB -0.729 18.269 19.000 -0.003 0.000 0.814 53 A HN 0.455 nan 8.150 nan 0.000 0.444 54 N N -0.165 118.528 118.700 -0.011 0.000 2.381 54 N HA -0.135 4.603 4.740 -0.004 0.000 0.182 54 N C 1.794 177.301 175.510 -0.005 0.000 1.025 54 N CA 1.406 54.445 53.050 -0.019 0.000 0.888 54 N CB -0.276 38.191 38.487 -0.034 0.000 0.965 54 N HN 0.752 nan 8.380 nan 0.000 0.438 55 R N -0.743 119.762 120.500 0.008 0.000 2.156 55 R HA 0.140 4.478 4.340 -0.004 0.000 0.207 55 R C 1.579 177.919 176.300 0.067 0.000 1.040 55 R CA 0.555 56.669 56.100 0.023 0.000 1.013 55 R CB -0.459 29.848 30.300 0.012 0.000 0.931 55 R HN -0.123 nan 8.270 nan 0.000 0.465 56 V N 1.542 121.492 119.914 0.059 0.000 2.332 56 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 56 V C 2.466 178.596 176.094 0.059 0.000 1.055 56 V CA 1.741 64.081 62.300 0.066 0.000 1.038 56 V CB -0.471 31.369 31.823 0.027 0.000 0.651 56 V HN 0.312 nan 8.190 nan 0.000 0.450 57 M N -0.863 118.759 119.600 0.037 0.000 2.180 57 M HA -0.176 4.302 4.480 -0.004 0.000 0.260 57 M C 2.203 178.549 176.300 0.078 0.000 1.071 57 M CA 1.763 57.084 55.300 0.034 0.000 1.096 57 M CB -1.649 30.951 32.600 -0.001 0.000 1.276 57 M HN 0.333 nan 8.290 nan 0.000 0.426 58 L N -0.016 121.245 121.223 0.063 0.000 2.054 58 L HA -0.297 4.041 4.340 -0.004 0.000 0.220 58 L C 2.525 179.493 176.870 0.164 0.000 1.081 58 L CA 2.368 57.260 54.840 0.088 0.000 0.780 58 L CB -1.493 40.584 42.059 0.031 0.000 0.893 58 L HN 0.558 nan 8.230 nan 0.000 0.438 59 H N -1.448 117.637 119.070 0.025 0.000 2.299 59 H HA -0.199 4.354 4.556 -0.005 0.000 0.302 59 H C 2.188 177.539 175.328 0.039 0.000 1.078 59 H CA 1.343 57.402 56.048 0.019 0.000 1.323 59 H CB 0.187 29.954 29.762 0.009 0.000 1.381 59 H HN 0.493 nan 8.280 nan 0.000 0.498 60 N N -0.223 118.511 118.700 0.058 0.000 2.036 60 N HA -0.319 4.419 4.740 -0.004 0.000 0.199 60 N C 2.062 177.645 175.510 0.122 0.000 1.036 60 N CA 2.157 55.220 53.050 0.022 0.000 0.870 60 N CB -0.605 37.892 38.487 0.017 0.000 1.055 60 N HN 0.403 nan 8.380 nan 0.000 0.436 61 H N -0.202 118.903 119.070 0.059 0.000 2.289 61 H HA -0.114 4.441 4.556 -0.002 0.000 0.294 61 H C 2.016 177.433 175.328 0.147 0.000 1.095 61 H CA 2.306 58.406 56.048 0.087 0.000 1.256 61 H CB -0.621 29.178 29.762 0.061 0.000 1.359 61 H HN 0.297 nan 8.280 nan 0.000 0.487 62 L N 0.013 121.283 121.223 0.078 0.000 1.990 62 L HA -0.214 4.124 4.340 -0.004 0.000 0.213 62 L C 2.461 179.401 176.870 0.116 0.000 1.072 62 L CA 2.162 57.032 54.840 0.051 0.000 0.755 62 L CB -0.503 41.569 42.059 0.022 0.000 0.889 62 L HN 0.487 nan 8.230 nan 0.000 0.432 63 E N -1.379 118.894 120.200 0.121 0.000 2.338 63 E HA -0.091 4.256 4.350 -0.004 0.000 0.197 63 E C 1.430 178.052 176.600 0.037 0.000 1.007 63 E CA 1.043 57.493 56.400 0.085 0.000 0.849 63 E CB -0.128 29.622 29.700 0.084 0.000 0.774 63 E HN 0.419 nan 8.360 nan 0.000 0.506 64 T N -0.307 114.263 114.554 0.026 0.000 2.759 64 T HA 0.006 4.354 4.350 -0.004 0.000 0.181 64 T C 1.769 176.460 174.700 -0.015 0.000 0.682 64 T CA 0.248 62.356 62.100 0.014 0.000 2.176 64 T CB -0.408 68.485 68.868 0.043 0.000 2.720 64 T HN 0.219 nan 8.240 nan 0.000 0.380 65 C N 1.190 120.485 119.300 -0.008 0.000 2.411 65 C HA -0.014 4.443 4.460 -0.004 0.000 0.279 65 C C 2.400 177.323 174.990 -0.111 0.000 1.288 65 C CA 0.258 59.270 59.018 -0.010 0.000 1.764 65 C CB -1.466 26.358 27.740 0.139 0.000 1.974 65 C HN 0.653 nan 8.230 nan 0.000 0.498 66 F N 1.768 121.455 119.950 -0.437 0.000 2.084 66 F HA -0.116 4.409 4.527 -0.002 0.000 0.296 66 F C 2.578 178.278 175.800 -0.167 0.000 1.111 66 F CA 1.959 59.724 58.000 -0.393 0.000 1.224 66 F CB -0.651 38.043 39.000 -0.511 0.000 0.991 66 F HN 0.070 nan 8.300 nan 0.000 0.471 67 S N -0.526 115.112 115.700 -0.103 0.000 2.354 67 S HA -0.255 4.213 4.470 -0.004 0.000 0.219 67 S C 1.972 176.452 174.600 -0.201 0.000 1.035 67 S CA 2.099 60.222 58.200 -0.127 0.000 1.037 67 S CB -1.005 62.180 63.200 -0.026 0.000 0.956 67 S HN 0.613 nan 8.310 nan 0.000 0.428 68 T N 0.581 115.054 114.554 -0.134 0.000 3.309 68 T HA 0.137 4.485 4.350 -0.004 0.000 0.265 68 T C 0.466 175.086 174.700 -0.134 0.000 1.194 68 T CA 0.635 62.663 62.100 -0.120 0.000 1.037 68 T CB -0.521 68.309 68.868 -0.063 0.000 0.917 68 T HN 0.282 nan 8.240 nan 0.000 0.558 69 A N 0.525 123.222 122.820 -0.206 0.000 3.202 69 A HA 0.619 4.937 4.320 -0.004 0.000 0.258 69 A C 1.432 178.754 177.584 -0.438 0.000 1.572 69 A CA -0.495 51.444 52.037 -0.164 0.000 1.241 69 A CB -0.333 18.580 19.000 -0.145 0.000 1.127 69 A HN 0.406 nan 8.150 nan 0.000 0.648 70 V N 0.601 120.235 119.914 -0.466 0.000 2.326 70 V HA 0.028 4.145 4.120 -0.004 0.000 0.238 70 V C 1.182 176.836 176.094 -0.734 0.000 1.038 70 V CA 0.896 62.833 62.300 -0.606 0.000 1.032 70 V CB -0.280 31.376 31.823 -0.278 0.000 0.675 70 V HN 0.719 nan 8.190 nan 0.000 0.467 71 L N 1.639 122.720 121.223 -0.237 0.000 2.439 71 L HA 0.316 4.654 4.340 -0.004 0.000 0.269 71 L C 0.449 177.526 176.870 0.344 0.000 1.179 71 L CA 0.434 55.278 54.840 0.007 0.000 0.828 71 L CB -0.529 41.532 42.059 0.003 0.000 1.106 71 L HN 0.796 nan 8.230 nan 0.000 0.467 72 D N 2.199 122.787 120.400 0.314 0.000 3.555 72 D HA -0.235 4.403 4.640 -0.004 0.000 0.215 72 D C 0.828 177.012 176.300 -0.192 0.000 1.480 72 D CA 0.923 55.000 54.000 0.129 0.000 1.126 72 D CB -1.123 39.717 40.800 0.065 0.000 0.676 72 D HN 0.753 nan 8.370 nan 0.000 0.824 73 G N -0.258 108.434 108.800 -0.180 0.000 2.559 73 G HA2 -0.154 3.804 3.960 -0.004 0.000 0.216 73 G HA3 -0.154 3.804 3.960 -0.004 0.000 0.216 73 G C 1.461 176.145 174.900 -0.360 0.000 1.126 73 G CA 2.087 47.019 45.100 -0.282 0.000 0.778 73 G HN 0.937 nan 8.290 nan 0.000 0.543 74 H N 0.679 119.715 119.070 -0.057 0.000 1.471 74 H HA -0.339 4.216 4.556 -0.002 0.000 0.091 74 H C 2.367 177.635 175.328 -0.101 0.000 0.962 74 H CA 1.444 57.432 56.048 -0.099 0.000 1.899 74 H CB -1.357 28.320 29.762 -0.141 0.000 2.256 74 H HN 0.532 nan 8.280 nan 0.000 0.962 75 G N 0.670 109.587 108.800 0.194 0.000 2.896 75 G HA2 -0.529 3.429 3.960 -0.004 0.000 0.412 75 G HA3 -0.529 3.429 3.960 -0.004 0.000 0.412 75 G C 1.307 176.221 174.900 0.025 0.000 0.986 75 G CA 2.457 47.621 45.100 0.108 0.000 0.812 75 G HN 0.757 nan 8.290 nan 0.000 0.907 76 Q N 0.376 120.175 119.800 -0.002 0.000 2.112 76 Q HA 0.040 4.378 4.340 -0.004 0.000 0.206 76 Q C 3.037 179.066 176.000 0.048 0.000 0.987 76 Q CA 3.038 58.857 55.803 0.027 0.000 0.858 76 Q CB -1.007 27.732 28.738 0.001 0.000 0.905 76 Q HN 0.866 nan 8.270 nan 0.000 0.420 77 A N -0.188 122.646 122.820 0.023 0.000 1.873 77 A HA -0.036 4.282 4.320 -0.004 0.000 0.215 77 A C 2.243 179.887 177.584 0.099 0.000 1.186 77 A CA 1.919 53.983 52.037 0.045 0.000 0.616 77 A CB -1.085 17.924 19.000 0.017 0.000 0.823 77 A HN 0.449 nan 8.150 nan 0.000 0.442 78 A N -0.097 122.789 122.820 0.110 0.000 1.877 78 A HA -0.089 4.229 4.320 -0.004 0.000 0.216 78 A C 2.143 179.968 177.584 0.402 0.000 1.186 78 A CA 1.560 53.725 52.037 0.213 0.000 0.620 78 A CB -0.635 18.389 19.000 0.041 0.000 0.822 78 A HN 0.482 nan 8.150 nan 0.000 0.443 79 I N -0.911 119.894 120.570 0.391 0.000 2.127 79 I HA -0.274 3.894 4.170 -0.004 0.000 0.241 79 I C 2.580 178.824 176.117 0.211 0.000 1.075 79 I CA 1.951 63.478 61.300 0.379 0.000 1.334 79 I CB -0.307 37.858 38.000 0.275 0.000 1.040 79 I HN 0.374 nan 8.210 nan 0.000 0.405 80 E N 0.698 120.989 120.200 0.151 0.000 2.118 80 E HA -0.280 4.068 4.350 -0.004 0.000 0.195 80 E C 1.907 178.569 176.600 0.103 0.000 0.992 80 E CA 1.765 58.225 56.400 0.101 0.000 0.804 80 E CB 0.033 29.775 29.700 0.071 0.000 0.741 80 E HN 0.664 nan 8.360 nan 0.000 0.458 81 E N -0.393 119.881 120.200 0.124 0.000 2.250 81 E HA -0.100 4.248 4.350 -0.004 0.000 0.192 81 E C 1.927 178.600 176.600 0.122 0.000 0.986 81 E CA 0.244 56.715 56.400 0.119 0.000 0.849 81 E CB -0.283 29.486 29.700 0.115 0.000 0.797 81 E HN 0.149 nan 8.360 nan 0.000 0.482 82 L N 1.503 122.818 121.223 0.154 0.000 2.079 82 L HA -0.116 4.221 4.340 -0.004 0.000 0.210 82 L C 1.956 178.859 176.870 0.055 0.000 1.081 82 L CA 1.523 56.426 54.840 0.106 0.000 0.752 82 L CB -0.575 41.565 42.059 0.134 0.000 0.896 82 L HN 0.286 nan 8.230 nan 0.000 0.433 83 I N -0.322 120.293 120.570 0.075 0.000 2.394 83 I HA -0.240 3.928 4.170 -0.004 0.000 0.251 83 I C 1.957 178.121 176.117 0.078 0.000 1.136 83 I CA 1.146 62.481 61.300 0.059 0.000 1.425 83 I CB -1.043 36.993 38.000 0.061 0.000 1.079 83 I HN 0.252 nan 8.210 nan 0.000 0.425 84 D N 1.279 121.755 120.400 0.125 0.000 2.178 84 D HA -0.072 4.566 4.640 -0.004 0.000 0.202 84 D C 2.057 178.444 176.300 0.144 0.000 0.974 84 D CA 1.134 55.275 54.000 0.235 0.000 0.841 84 D CB 0.031 41.071 40.800 0.399 0.000 0.953 84 D HN 0.278 nan 8.370 nan 0.000 0.478 85 A N -0.061 122.785 122.820 0.042 0.000 2.238 85 A HA 0.083 4.401 4.320 -0.004 0.000 0.208 85 A C 1.957 179.495 177.584 -0.078 0.000 1.177 85 A CA 0.255 52.248 52.037 -0.073 0.000 0.804 85 A CB -0.111 18.840 19.000 -0.082 0.000 0.823 85 A HN 0.201 nan 8.150 nan 0.000 0.482 86 V N -1.282 118.611 119.914 -0.034 0.000 2.492 86 V HA 0.203 4.321 4.120 -0.004 0.000 0.241 86 V C -0.167 175.907 176.094 -0.033 0.000 1.041 86 V CA 1.180 63.459 62.300 -0.036 0.000 1.057 86 V CB -0.021 31.790 31.823 -0.021 0.000 0.711 86 V HN 0.305 nan 8.190 nan 0.000 0.468 87 K N 0.750 121.148 120.400 -0.002 0.000 2.616 87 K HA 0.346 4.664 4.320 -0.004 0.000 0.255 87 K C -1.170 175.495 176.600 0.108 0.000 0.995 87 K CA -0.251 56.042 56.287 0.010 0.000 0.860 87 K CB 1.696 34.204 32.500 0.013 0.000 1.264 87 K HN 0.422 nan 8.250 nan 0.000 0.451 88 F N 0.000 119.943 119.950 -0.011 0.000 2.286 88 F HA 0.000 4.525 4.527 -0.004 0.000 0.279 88 F CA 0.000 57.995 58.000 -0.009 0.000 1.383 88 F CB 0.000 38.996 39.000 -0.007 0.000 1.145 88 F HN 0.000 nan 8.300 nan 0.000 0.574