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 2wdh_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAIQLAQEG KAEEALKIMR DATA SEQUENCE KAESLIDKAA KGSTLHKNAA ARRKSRLMRK VRQLLEAAGA PLIGGGLSA 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 8 R HA 0.000 nan 4.340 nan 0.000 0.208 8 R C 0.000 176.304 176.300 0.007 0.000 0.893 8 R CA 0.000 56.103 56.100 0.006 0.000 0.921 8 R CB 0.000 30.303 30.300 0.006 0.000 0.687 9 N N 1.520 120.225 118.700 0.008 0.000 2.370 9 N HA 0.366 5.106 4.740 0.000 0.000 0.303 9 N C -1.353 174.163 175.510 0.010 0.000 1.103 9 N CA -0.449 52.607 53.050 0.011 0.000 0.848 9 N CB 2.641 41.136 38.487 0.012 0.000 1.235 9 N HN -0.011 nan 8.380 nan 0.000 0.496 10 L N 0.742 121.972 121.223 0.012 0.000 2.313 10 L HA 0.327 4.667 4.340 0.000 0.000 0.283 10 L C 0.210 177.089 176.870 0.015 0.000 1.013 10 L CA -0.394 54.453 54.840 0.012 0.000 0.816 10 L CB 1.093 43.158 42.059 0.010 0.000 1.236 10 L HN 0.440 nan 8.230 nan 0.000 0.419 11 S N 4.377 120.085 115.700 0.013 0.000 3.033 11 S HA 0.124 4.594 4.470 0.000 0.000 0.258 11 S C 1.052 175.664 174.600 0.019 0.000 1.207 11 S CA 0.376 58.585 58.200 0.016 0.000 1.248 11 S CB -0.019 63.188 63.200 0.011 0.000 0.932 11 S HN 0.728 nan 8.310 nan 0.000 0.472 12 A N 0.873 123.706 122.820 0.022 0.000 2.348 12 A HA 0.280 4.600 4.320 0.000 0.000 0.224 12 A C 1.619 179.227 177.584 0.039 0.000 1.227 12 A CA -0.191 51.860 52.037 0.024 0.000 0.885 12 A CB -0.287 18.723 19.000 0.017 0.000 0.933 12 A HN 0.590 nan 8.150 nan 0.000 0.506 13 L N -1.765 119.487 121.223 0.048 0.000 2.465 13 L HA 0.178 4.518 4.340 0.000 0.000 0.224 13 L C 1.690 178.612 176.870 0.086 0.000 1.145 13 L CA 2.015 56.906 54.840 0.085 0.000 0.834 13 L CB -0.611 41.493 42.059 0.075 0.000 0.944 13 L HN 0.242 nan 8.230 nan 0.000 0.451 14 K N -0.063 120.367 120.400 0.050 0.000 2.148 14 K HA -0.105 4.215 4.320 0.000 0.000 0.204 14 K C 2.073 178.703 176.600 0.050 0.000 1.050 14 K CA 0.612 56.919 56.287 0.034 0.000 0.942 14 K CB 0.004 32.516 32.500 0.021 0.000 0.724 14 K HN 0.232 nan 8.250 nan 0.000 0.446 15 R N -0.108 120.429 120.500 0.061 0.000 2.193 15 R HA -0.128 4.212 4.340 0.000 0.000 0.229 15 R C 1.954 178.322 176.300 0.113 0.000 1.110 15 R CA 1.269 57.407 56.100 0.063 0.000 0.988 15 R CB -0.555 29.771 30.300 0.043 0.000 0.871 15 R HN 0.581 nan 8.270 nan 0.000 0.458 16 H N 0.161 119.232 119.070 0.002 0.000 2.317 16 H HA 0.045 4.601 4.556 0.000 0.000 0.304 16 H C 1.887 177.217 175.328 0.002 0.000 1.067 16 H CA 0.844 56.893 56.048 0.002 0.000 1.352 16 H CB 0.346 30.110 29.762 0.002 0.000 1.398 16 H HN 0.009 nan 8.280 nan 0.000 0.510 17 R N 0.339 120.833 120.500 -0.009 0.000 2.119 17 R HA -0.200 4.140 4.340 0.000 0.000 0.246 17 R C 2.557 178.847 176.300 -0.017 0.000 1.146 17 R CA 2.259 58.304 56.100 -0.092 0.000 0.962 17 R CB -0.154 30.109 30.300 -0.061 0.000 0.863 17 R HN 0.605 nan 8.270 nan 0.000 0.442 18 Q N -0.403 119.413 119.800 0.025 0.000 2.123 18 Q HA -0.090 4.250 4.340 0.000 0.000 0.199 18 Q C 2.210 178.240 176.000 0.050 0.000 0.966 18 Q CA 1.292 57.113 55.803 0.030 0.000 0.845 18 Q CB -0.145 28.612 28.738 0.030 0.000 0.907 18 Q HN 0.202 nan 8.270 nan 0.000 0.439 19 S N 0.848 116.604 115.700 0.092 0.000 2.380 19 S HA -0.187 4.283 4.470 0.000 0.000 0.229 19 S C 1.855 176.513 174.600 0.097 0.000 1.043 19 S CA 1.185 59.450 58.200 0.107 0.000 1.038 19 S CB -0.191 63.113 63.200 0.173 0.000 0.872 19 S HN 0.288 nan 8.310 nan 0.000 0.456 20 L N 0.573 121.856 121.223 0.100 0.000 2.007 20 L HA -0.036 4.304 4.340 0.000 0.000 0.205 20 L C 2.647 179.533 176.870 0.027 0.000 1.073 20 L CA 1.421 56.295 54.840 0.056 0.000 0.744 20 L CB -0.548 41.517 42.059 0.010 0.000 0.898 20 L HN 0.221 nan 8.230 nan 0.000 0.435 21 K N -0.096 120.312 120.400 0.014 0.000 2.160 21 K HA -0.201 4.119 4.320 0.000 0.000 0.206 21 K C 2.258 178.867 176.600 0.015 0.000 1.047 21 K CA 1.338 57.630 56.287 0.008 0.000 0.930 21 K CB -0.189 32.313 32.500 0.003 0.000 0.720 21 K HN 0.246 nan 8.250 nan 0.000 0.450 22 R N 0.390 120.904 120.500 0.023 0.000 2.119 22 R HA -0.022 4.318 4.340 0.000 0.000 0.222 22 R C 2.427 178.741 176.300 0.024 0.000 1.088 22 R CA 0.769 56.884 56.100 0.024 0.000 0.984 22 R CB -0.027 30.290 30.300 0.028 0.000 0.884 22 R HN 0.177 nan 8.270 nan 0.000 0.447 23 R N 0.897 121.415 120.500 0.029 0.000 2.062 23 R HA -0.073 4.267 4.340 0.000 0.000 0.231 23 R C 2.189 178.500 176.300 0.019 0.000 1.136 23 R CA 1.104 57.220 56.100 0.027 0.000 0.948 23 R CB -0.356 29.965 30.300 0.035 0.000 0.845 23 R HN 0.144 nan 8.270 nan 0.000 0.430 24 L N 1.646 122.879 121.223 0.017 0.000 2.083 24 L HA -0.170 4.170 4.340 0.000 0.000 0.209 24 L C 2.450 179.325 176.870 0.009 0.000 1.083 24 L CA 1.802 56.649 54.840 0.011 0.000 0.752 24 L CB -0.929 41.135 42.059 0.008 0.000 0.899 24 L HN 0.372 nan 8.230 nan 0.000 0.433 25 R N 0.924 121.429 120.500 0.010 0.000 2.112 25 R HA -0.235 4.105 4.340 0.000 0.000 0.242 25 R C 1.759 178.062 176.300 0.006 0.000 1.137 25 R CA 2.522 58.627 56.100 0.007 0.000 0.944 25 R CB -0.326 29.979 30.300 0.009 0.000 0.857 25 R HN 0.780 nan 8.270 nan 0.000 0.435 26 N N -0.904 117.801 118.700 0.008 0.000 2.356 26 N HA -0.052 4.688 4.740 0.000 0.000 0.178 26 N C 1.539 177.052 175.510 0.006 0.000 1.075 26 N CA -0.312 52.741 53.050 0.006 0.000 0.889 26 N CB 0.054 38.546 38.487 0.009 0.000 0.999 26 N HN -0.014 nan 8.380 nan 0.000 0.464 27 K N 1.969 122.374 120.400 0.008 0.000 2.103 27 K HA -0.034 4.286 4.320 0.000 0.000 0.207 27 K C 1.868 178.471 176.600 0.005 0.000 1.048 27 K CA 1.419 57.711 56.287 0.008 0.000 0.930 27 K CB -0.355 32.150 32.500 0.009 0.000 0.716 27 K HN 0.302 nan 8.250 nan 0.000 0.444 28 A N 2.023 124.845 122.820 0.004 0.000 1.832 28 A HA -0.165 4.155 4.320 0.000 0.000 0.214 28 A C 1.965 179.549 177.584 -0.000 0.000 1.204 28 A CA 2.035 54.072 52.037 0.001 0.000 0.606 28 A CB -0.579 18.422 19.000 0.001 0.000 0.849 28 A HN 0.479 nan 8.150 nan 0.000 0.445 29 K N -1.200 119.199 120.400 -0.002 0.000 2.360 29 K HA -0.130 4.190 4.320 0.000 0.000 0.201 29 K C 1.735 178.332 176.600 -0.005 0.000 1.046 29 K CA 1.463 57.747 56.287 -0.005 0.000 0.940 29 K CB -0.013 32.482 32.500 -0.008 0.000 0.748 29 K HN 0.151 nan 8.250 nan 0.000 0.465 30 K N 1.595 121.993 120.400 -0.002 0.000 2.067 30 K HA -0.010 4.310 4.320 0.000 0.000 0.203 30 K C 2.226 178.825 176.600 -0.001 0.000 1.048 30 K CA 1.609 57.895 56.287 -0.002 0.000 0.954 30 K CB -0.243 32.258 32.500 0.002 0.000 0.737 30 K HN 0.336 nan 8.250 nan 0.000 0.444 31 S N 0.105 115.805 115.700 0.000 0.000 2.507 31 S HA -0.008 4.462 4.470 0.000 0.000 0.235 31 S C 1.980 176.579 174.600 -0.001 0.000 0.988 31 S CA 0.926 59.126 58.200 0.000 0.000 0.944 31 S CB -0.031 63.169 63.200 0.001 0.000 0.762 31 S HN 0.251 nan 8.310 nan 0.000 0.526 32 A N 2.547 125.365 122.820 -0.002 0.000 1.878 32 A HA 0.202 4.522 4.320 0.000 0.000 0.213 32 A C 2.155 179.737 177.584 -0.004 0.000 1.192 32 A CA 0.920 52.955 52.037 -0.003 0.000 0.619 32 A CB -0.603 18.394 19.000 -0.004 0.000 0.837 32 A HN 0.463 nan 8.150 nan 0.000 0.446 33 I N 0.655 121.222 120.570 -0.005 0.000 2.113 33 I HA -0.342 3.828 4.170 0.000 0.000 0.242 33 I C 2.247 178.362 176.117 -0.004 0.000 1.064 33 I CA 2.035 63.331 61.300 -0.006 0.000 1.320 33 I CB -1.390 36.606 38.000 -0.007 0.000 1.028 33 I HN 0.399 nan 8.210 nan 0.000 0.406 34 K N 0.641 121.039 120.400 -0.002 0.000 1.988 34 K HA -0.234 4.086 4.320 0.000 0.000 0.221 34 K C 2.059 178.658 176.600 -0.001 0.000 1.053 34 K CA 2.785 59.071 56.287 -0.001 0.000 0.959 34 K CB -0.878 31.622 32.500 -0.000 0.000 0.728 34 K HN 0.525 nan 8.250 nan 0.000 0.447 35 T N 1.507 116.060 114.554 -0.001 0.000 2.624 35 T HA -0.195 4.156 4.350 0.000 0.000 0.268 35 T C 1.935 176.634 174.700 -0.002 0.000 1.041 35 T CA 1.328 63.427 62.100 -0.001 0.000 1.159 35 T CB -0.491 68.376 68.868 -0.001 0.000 0.863 35 T HN -0.018 nan 8.240 nan 0.000 0.434 36 L N 1.582 122.804 121.223 -0.002 0.000 2.012 36 L HA -0.067 4.273 4.340 0.000 0.000 0.210 36 L C 3.044 179.913 176.870 -0.002 0.000 1.073 36 L CA 1.933 56.772 54.840 -0.003 0.000 0.748 36 L CB -1.821 40.236 42.059 -0.004 0.000 0.891 36 L HN 0.393 nan 8.230 nan 0.000 0.431 37 S N -0.262 115.437 115.700 -0.003 0.000 2.383 37 S HA -0.204 4.266 4.470 0.000 0.000 0.229 37 S C 1.901 176.500 174.600 -0.001 0.000 1.030 37 S CA 1.337 59.536 58.200 -0.002 0.000 1.002 37 S CB -0.083 63.116 63.200 -0.002 0.000 0.829 37 S HN 0.467 nan 8.310 nan 0.000 0.467 38 K N 1.260 121.659 120.400 -0.001 0.000 2.005 38 K HA 0.040 4.360 4.320 0.000 0.000 0.206 38 K C 2.147 178.747 176.600 -0.001 0.000 1.044 38 K CA 0.785 57.072 56.287 -0.001 0.000 0.942 38 K CB -0.202 32.298 32.500 -0.001 0.000 0.727 38 K HN 0.147 nan 8.250 nan 0.000 0.439 39 K N 0.914 121.314 120.400 -0.001 0.000 2.442 39 K HA -0.164 4.156 4.320 0.000 0.000 0.200 39 K C 1.650 178.249 176.600 -0.001 0.000 1.045 39 K CA 0.985 57.271 56.287 -0.001 0.000 0.937 39 K CB 0.032 32.531 32.500 -0.001 0.000 0.757 39 K HN 0.192 nan 8.250 nan 0.000 0.474 40 A N 1.466 124.285 122.820 -0.001 0.000 1.864 40 A HA -0.007 4.313 4.320 0.000 0.000 0.213 40 A C 2.000 179.584 177.584 -0.001 0.000 1.266 40 A CA 0.778 52.814 52.037 -0.001 0.000 0.612 40 A CB -0.608 18.391 19.000 -0.002 0.000 0.940 40 A HN 0.431 nan 8.150 nan 0.000 0.463 41 I N -1.452 119.118 120.570 -0.001 0.000 2.423 41 I HA -0.287 3.883 4.170 0.000 0.000 0.254 41 I C 2.295 178.412 176.117 -0.001 0.000 1.151 41 I CA 2.405 63.705 61.300 -0.001 0.000 1.421 41 I CB -0.609 37.390 38.000 -0.000 0.000 1.079 41 I HN 0.408 nan 8.210 nan 0.000 0.431 42 Q N 2.534 122.333 119.800 -0.001 0.000 2.029 42 Q HA -0.218 4.122 4.340 0.000 0.000 0.209 42 Q C 2.036 178.035 176.000 -0.000 0.000 0.999 42 Q CA 2.658 58.460 55.803 -0.000 0.000 0.857 42 Q CB -0.917 27.821 28.738 -0.001 0.000 0.926 42 Q HN 0.721 nan 8.270 nan 0.000 0.415 43 L N 0.006 121.229 121.223 -0.001 0.000 1.976 43 L HA -0.094 4.246 4.340 0.000 0.000 0.209 43 L C 2.600 179.470 176.870 -0.001 0.000 1.071 43 L CA 1.122 55.962 54.840 -0.001 0.000 0.746 43 L CB -1.230 40.828 42.059 -0.001 0.000 0.890 43 L HN 0.377 nan 8.230 nan 0.000 0.432 44 A N -0.315 122.505 122.820 -0.001 0.000 1.927 44 A HA -0.316 4.004 4.320 0.000 0.000 0.220 44 A C 2.344 179.928 177.584 -0.000 0.000 1.185 44 A CA 2.212 54.248 52.037 -0.001 0.000 0.639 44 A CB -0.728 18.272 19.000 -0.001 0.000 0.820 44 A HN 0.510 nan 8.150 nan 0.000 0.451 45 Q N -0.001 119.799 119.800 -0.000 0.000 2.084 45 Q HA -0.189 4.151 4.340 0.000 0.000 0.202 45 Q C 1.717 177.717 176.000 -0.000 0.000 0.978 45 Q CA 2.003 57.806 55.803 -0.000 0.000 0.844 45 Q CB -0.367 28.371 28.738 -0.000 0.000 0.898 45 Q HN 0.817 nan 8.270 nan 0.000 0.426 46 E N -0.511 119.689 120.200 -0.000 0.000 2.520 46 E HA -0.012 4.338 4.350 0.000 0.000 0.201 46 E C 0.188 176.787 176.600 -0.000 0.000 1.122 46 E CA 0.471 56.871 56.400 -0.000 0.000 0.896 46 E CB -0.612 29.088 29.700 -0.000 0.000 0.891 46 E HN 0.587 nan 8.360 nan 0.000 0.533 47 G N 1.866 110.666 108.800 -0.000 0.000 2.249 47 G HA2 -0.279 3.681 3.960 0.000 0.000 0.273 47 G HA3 -0.279 3.681 3.960 0.000 0.000 0.273 47 G C 0.364 175.264 174.900 -0.000 0.000 1.036 47 G CA 0.632 45.732 45.100 -0.000 0.000 0.824 47 G HN 0.149 nan 8.290 nan 0.000 0.504 48 K N -0.728 119.672 120.400 -0.000 0.000 2.976 48 K HA 0.852 5.172 4.320 0.000 0.000 0.335 48 K C 1.302 177.902 176.600 -0.001 0.000 0.990 48 K CA 0.452 56.739 56.287 -0.001 0.000 1.231 48 K CB 0.205 32.705 32.500 -0.001 0.000 1.331 48 K HN 0.971 nan 8.250 nan 0.000 0.556 49 A N -0.187 122.632 122.820 -0.001 0.000 1.845 49 A HA -0.014 4.306 4.320 0.000 0.000 0.142 49 A C 1.622 179.205 177.584 -0.001 0.000 1.557 49 A CA 0.736 52.773 52.037 -0.001 0.000 2.797 49 A CB -0.633 18.367 19.000 -0.001 0.000 2.940 49 A HN 0.567 nan 8.150 nan 0.000 1.274 50 E N 1.528 121.727 120.200 -0.001 0.000 2.048 50 E HA -0.324 4.026 4.350 0.000 0.000 0.202 50 E C 1.537 178.137 176.600 -0.001 0.000 1.021 50 E CA 2.294 58.694 56.400 -0.001 0.000 0.825 50 E CB -0.807 28.892 29.700 -0.001 0.000 0.756 50 E HN 0.778 nan 8.360 nan 0.000 0.454 51 E N 1.327 121.527 120.200 -0.001 0.000 2.110 51 E HA -0.227 4.123 4.350 0.000 0.000 0.193 51 E C 2.169 178.769 176.600 -0.001 0.000 0.988 51 E CA 1.062 57.461 56.400 -0.001 0.000 0.804 51 E CB -0.306 29.393 29.700 -0.001 0.000 0.745 51 E HN 0.391 nan 8.360 nan 0.000 0.458 52 A N 2.650 125.469 122.820 -0.001 0.000 1.829 52 A HA -0.181 4.139 4.320 0.000 0.000 0.216 52 A C 2.401 179.984 177.584 -0.001 0.000 1.207 52 A CA 1.845 53.881 52.037 -0.001 0.000 0.622 52 A CB -1.050 17.950 19.000 -0.001 0.000 0.846 52 A HN 0.267 nan 8.150 nan 0.000 0.447 53 L N -0.527 120.696 121.223 -0.001 0.000 1.971 53 L HA -0.297 4.043 4.340 0.000 0.000 0.215 53 L C 2.629 179.498 176.870 -0.002 0.000 1.072 53 L CA 2.311 57.150 54.840 -0.002 0.000 0.758 53 L CB -0.921 41.138 42.059 -0.001 0.000 0.889 53 L HN 0.596 nan 8.230 nan 0.000 0.433 54 K N 0.389 120.788 120.400 -0.002 0.000 2.090 54 K HA -0.286 4.034 4.320 0.000 0.000 0.218 54 K C 2.062 178.661 176.600 -0.002 0.000 1.055 54 K CA 2.164 58.449 56.287 -0.002 0.000 0.941 54 K CB -0.130 32.369 32.500 -0.002 0.000 0.722 54 K HN 0.176 nan 8.250 nan 0.000 0.458 55 I N 1.212 121.781 120.570 -0.002 0.000 2.113 55 I HA -0.312 3.858 4.170 0.000 0.000 0.238 55 I C 2.658 178.773 176.117 -0.003 0.000 1.070 55 I CA 1.788 63.087 61.300 -0.003 0.000 1.332 55 I CB -1.177 36.821 38.000 -0.002 0.000 1.044 55 I HN 0.536 nan 8.210 nan 0.000 0.402 56 M N 0.749 120.347 119.600 -0.003 0.000 2.088 56 M HA -0.330 4.150 4.480 0.000 0.000 0.256 56 M C 2.523 178.821 176.300 -0.004 0.000 1.071 56 M CA 2.189 57.487 55.300 -0.003 0.000 1.097 56 M CB -0.380 32.218 32.600 -0.002 0.000 1.315 56 M HN 0.048 nan 8.290 nan 0.000 0.406 57 R N 0.449 120.947 120.500 -0.003 0.000 2.119 57 R HA -0.263 4.077 4.340 0.000 0.000 0.246 57 R C 2.193 178.490 176.300 -0.005 0.000 1.146 57 R CA 2.504 58.601 56.100 -0.004 0.000 0.962 57 R CB -0.329 29.969 30.300 -0.003 0.000 0.863 57 R HN 0.415 nan 8.270 nan 0.000 0.442 58 K N 0.084 120.482 120.400 -0.005 0.000 2.025 58 K HA -0.021 4.299 4.320 0.000 0.000 0.207 58 K C 1.718 178.314 176.600 -0.007 0.000 1.049 58 K CA 1.952 58.235 56.287 -0.005 0.000 0.933 58 K CB -0.494 32.003 32.500 -0.005 0.000 0.714 58 K HN 0.246 nan 8.250 nan 0.000 0.438 59 A N 0.763 123.579 122.820 -0.006 0.000 2.066 59 A HA -0.067 4.253 4.320 0.000 0.000 0.218 59 A C 1.984 179.563 177.584 -0.009 0.000 1.157 59 A CA 1.274 53.307 52.037 -0.007 0.000 0.670 59 A CB -0.549 18.448 19.000 -0.006 0.000 0.804 59 A HN 0.576 nan 8.150 nan 0.000 0.453 60 E N -0.066 120.130 120.200 -0.008 0.000 2.463 60 E HA -0.127 4.223 4.350 0.000 0.000 0.201 60 E C 1.746 178.339 176.600 -0.011 0.000 1.045 60 E CA 1.000 57.395 56.400 -0.008 0.000 0.872 60 E CB 0.021 29.718 29.700 -0.006 0.000 0.797 60 E HN 0.601 nan 8.360 nan 0.000 0.538 61 S N -0.281 115.412 115.700 -0.012 0.000 2.431 61 S HA 0.034 4.504 4.470 0.000 0.000 0.210 61 S C 1.933 176.522 174.600 -0.019 0.000 1.013 61 S CA -0.003 58.189 58.200 -0.014 0.000 0.920 61 S CB -0.308 62.885 63.200 -0.012 0.000 0.882 61 S HN 0.301 nan 8.310 nan 0.000 0.567 62 L N 1.705 122.918 121.223 -0.016 0.000 2.171 62 L HA -0.219 4.121 4.340 0.000 0.000 0.216 62 L C 2.214 179.069 176.870 -0.025 0.000 1.084 62 L CA 1.338 56.167 54.840 -0.019 0.000 0.771 62 L CB -0.671 41.380 42.059 -0.014 0.000 0.890 62 L HN 0.451 nan 8.230 nan 0.000 0.437 63 I N -0.434 120.121 120.570 -0.024 0.000 2.141 63 I HA -0.266 3.904 4.170 0.000 0.000 0.236 63 I C 1.939 178.030 176.117 -0.045 0.000 1.071 63 I CA 1.602 62.884 61.300 -0.029 0.000 1.345 63 I CB -0.428 37.559 38.000 -0.020 0.000 1.066 63 I HN 0.169 nan 8.210 nan 0.000 0.406 64 D N 0.865 121.242 120.400 -0.039 0.000 2.221 64 D HA -0.166 4.474 4.640 0.000 0.000 0.204 64 D C 2.147 178.409 176.300 -0.063 0.000 0.982 64 D CA 0.888 54.858 54.000 -0.049 0.000 0.857 64 D CB 0.019 40.800 40.800 -0.031 0.000 0.934 64 D HN 0.124 nan 8.370 nan 0.000 0.475 65 K N 0.392 120.762 120.400 -0.050 0.000 1.984 65 K HA 0.034 4.354 4.320 0.000 0.000 0.209 65 K C 2.016 178.576 176.600 -0.067 0.000 1.046 65 K CA 1.115 57.373 56.287 -0.048 0.000 0.934 65 K CB -0.572 31.909 32.500 -0.032 0.000 0.717 65 K HN 0.119 nan 8.250 nan 0.000 0.438 66 A N 0.935 123.716 122.820 -0.065 0.000 2.209 66 A HA 0.042 4.362 4.320 0.000 0.000 0.212 66 A C 2.114 179.616 177.584 -0.137 0.000 1.158 66 A CA 1.461 53.454 52.037 -0.073 0.000 0.742 66 A CB -0.352 18.620 19.000 -0.047 0.000 0.790 66 A HN 0.314 nan 8.150 nan 0.000 0.472 67 A N 0.160 122.872 122.820 -0.180 0.000 2.014 67 A HA -0.046 4.274 4.320 0.000 0.000 0.218 67 A C 2.038 179.248 177.584 -0.624 0.000 1.163 67 A CA 1.404 53.235 52.037 -0.342 0.000 0.652 67 A CB -0.234 18.640 19.000 -0.210 0.000 0.808 67 A HN 0.531 nan 8.150 nan 0.000 0.449 68 K N -0.014 120.198 120.400 -0.314 0.000 2.062 68 K HA 0.023 4.343 4.320 0.000 0.000 0.205 68 K C 1.472 177.988 176.600 -0.139 0.000 1.051 68 K CA 0.607 56.771 56.287 -0.205 0.000 0.941 68 K CB -0.386 32.067 32.500 -0.078 0.000 0.719 68 K HN 0.427 nan 8.250 nan 0.000 0.440 69 G N 0.379 109.111 108.800 -0.113 0.000 2.583 69 G HA2 -0.040 3.920 3.960 0.000 0.000 0.275 69 G HA3 -0.040 3.920 3.960 0.000 0.000 0.275 69 G C 0.250 175.191 174.900 0.068 0.000 1.342 69 G CA -0.468 44.623 45.100 -0.014 0.000 1.030 69 G HN 0.098 nan 8.290 nan 0.000 0.520 70 S N -0.615 115.144 115.700 0.098 0.000 2.671 70 S HA 0.088 4.558 4.470 0.000 0.000 0.220 70 S C 1.657 176.320 174.600 0.105 0.000 0.951 70 S CA 0.318 58.605 58.200 0.144 0.000 0.932 70 S CB -0.013 63.236 63.200 0.081 0.000 0.777 70 S HN 0.589 nan 8.310 nan 0.000 0.508 71 T N 2.215 116.806 114.554 0.061 0.000 3.379 71 T HA 0.195 4.545 4.350 0.000 0.000 0.194 71 T C 0.749 175.476 174.700 0.046 0.000 0.806 71 T CA -0.116 62.005 62.100 0.034 0.000 2.531 71 T CB -0.231 68.637 68.868 0.001 0.000 1.786 71 T HN 0.266 nan 8.240 nan 0.000 0.360 72 L N 1.099 122.328 121.223 0.009 0.000 2.418 72 L HA 0.353 4.693 4.340 0.000 0.000 0.265 72 L C 0.121 177.005 176.870 0.024 0.000 1.143 72 L CA -0.316 54.536 54.840 0.019 0.000 0.809 72 L CB 0.777 42.829 42.059 -0.011 0.000 1.124 72 L HN 0.514 nan 8.230 nan 0.000 0.456 73 H N 1.888 120.959 119.070 0.001 0.000 3.997 73 H HA 0.307 4.863 4.556 0.000 0.000 0.371 73 H C -0.251 175.078 175.328 0.001 0.000 1.530 73 H CA -0.306 55.743 56.048 0.001 0.000 1.082 73 H CB 0.974 30.737 29.762 0.001 0.000 1.466 73 H HN 0.502 nan 8.280 nan 0.000 0.793 74 K N -0.089 120.510 120.400 0.331 0.000 2.262 74 K HA -0.239 4.081 4.320 0.000 0.000 0.128 74 K C 0.934 177.593 176.600 0.098 0.000 1.418 74 K CA 1.726 58.100 56.287 0.144 0.000 0.647 74 K CB -1.371 31.167 32.500 0.063 0.000 0.516 74 K HN 0.721 nan 8.250 nan 0.000 0.989 75 N N 1.050 119.784 118.700 0.056 0.000 2.412 75 N HA 0.064 4.804 4.740 0.000 0.000 0.184 75 N C 1.518 177.046 175.510 0.031 0.000 1.101 75 N CA 0.908 53.980 53.050 0.036 0.000 0.881 75 N CB -0.075 38.426 38.487 0.024 0.000 0.969 75 N HN 0.530 nan 8.380 nan 0.000 0.459 76 A N 1.277 124.120 122.820 0.039 0.000 1.969 76 A HA 0.112 4.432 4.320 0.000 0.000 0.218 76 A C 2.410 180.007 177.584 0.021 0.000 1.169 76 A CA 1.464 53.518 52.037 0.030 0.000 0.635 76 A CB -0.431 18.592 19.000 0.038 0.000 0.810 76 A HN 0.312 nan 8.150 nan 0.000 0.445 77 A N 0.034 122.868 122.820 0.024 0.000 1.855 77 A HA 0.219 4.539 4.320 0.000 0.000 0.215 77 A C 2.458 180.044 177.584 0.004 0.000 1.191 77 A CA 1.819 53.857 52.037 0.002 0.000 0.613 77 A CB -1.084 17.907 19.000 -0.014 0.000 0.829 77 A HN 1.091 nan 8.150 nan 0.000 0.442 78 A N -0.754 122.072 122.820 0.011 0.000 2.125 78 A HA -0.114 4.206 4.320 0.000 0.000 0.219 78 A C 2.147 179.735 177.584 0.007 0.000 1.156 78 A CA 1.622 53.664 52.037 0.009 0.000 0.671 78 A CB -0.458 18.550 19.000 0.013 0.000 0.794 78 A HN 0.577 nan 8.150 nan 0.000 0.459 79 R N -0.794 119.711 120.500 0.009 0.000 2.066 79 R HA -0.034 4.306 4.340 0.000 0.000 0.224 79 R C 2.180 178.482 176.300 0.004 0.000 1.122 79 R CA 0.590 56.694 56.100 0.007 0.000 0.974 79 R CB -0.176 30.130 30.300 0.009 0.000 0.871 79 R HN 0.308 nan 8.270 nan 0.000 0.435 80 R N 1.219 121.721 120.500 0.003 0.000 2.117 80 R HA -0.164 4.176 4.340 0.000 0.000 0.243 80 R C 1.985 178.284 176.300 -0.000 0.000 1.143 80 R CA 1.620 57.721 56.100 0.001 0.000 0.968 80 R CB -0.360 29.940 30.300 -0.001 0.000 0.863 80 R HN 0.350 nan 8.270 nan 0.000 0.444 81 K N 0.563 120.962 120.400 -0.001 0.000 1.991 81 K HA -0.041 4.279 4.320 0.000 0.000 0.207 81 K C 2.126 178.726 176.600 0.000 0.000 1.045 81 K CA 1.494 57.780 56.287 -0.001 0.000 0.937 81 K CB -0.292 32.207 32.500 -0.002 0.000 0.720 81 K HN 0.198 nan 8.250 nan 0.000 0.438 82 S N 1.229 116.930 115.700 0.002 0.000 2.484 82 S HA -0.187 4.283 4.470 0.000 0.000 0.250 82 S C 1.791 176.393 174.600 0.002 0.000 0.995 82 S CA 1.215 59.416 58.200 0.002 0.000 0.967 82 S CB -0.285 62.917 63.200 0.003 0.000 0.752 82 S HN 0.247 nan 8.310 nan 0.000 0.517 83 R N -0.875 119.625 120.500 0.001 0.000 2.250 83 R HA 0.366 4.706 4.340 0.000 0.000 0.194 83 R C 2.100 178.400 176.300 0.001 0.000 0.927 83 R CA 0.052 56.153 56.100 0.001 0.000 1.052 83 R CB -0.200 30.102 30.300 0.002 0.000 1.055 83 R HN 0.276 nan 8.270 nan 0.000 0.537 84 L N 1.862 123.085 121.223 0.000 0.000 1.971 84 L HA -0.055 4.285 4.340 0.000 0.000 0.208 84 L C 2.033 178.903 176.870 -0.001 0.000 1.083 84 L CA 1.990 56.830 54.840 -0.001 0.000 0.753 84 L CB -0.716 41.342 42.059 -0.001 0.000 0.893 84 L HN 0.201 nan 8.230 nan 0.000 0.436 85 M N -1.414 118.186 119.600 -0.001 0.000 2.706 85 M HA -0.126 4.354 4.480 0.000 0.000 0.251 85 M C 1.879 178.179 176.300 -0.000 0.000 1.070 85 M CA 1.245 56.544 55.300 -0.001 0.000 1.073 85 M CB -0.529 32.071 32.600 -0.001 0.000 1.449 85 M HN 0.214 nan 8.290 nan 0.000 0.531 86 R N 1.255 121.755 120.500 0.000 0.000 2.074 86 R HA -0.004 4.336 4.340 0.000 0.000 0.218 86 R C 2.162 178.462 176.300 0.000 0.000 1.137 86 R CA 0.957 57.057 56.100 0.000 0.000 0.998 86 R CB 0.036 30.337 30.300 0.001 0.000 0.895 86 R HN 0.231 nan 8.270 nan 0.000 0.442 87 K N 0.471 120.871 120.400 0.000 0.000 2.026 87 K HA -0.059 4.261 4.320 0.000 0.000 0.208 87 K C 1.827 178.427 176.600 0.000 0.000 1.048 87 K CA 1.661 57.948 56.287 0.000 0.000 0.929 87 K CB -0.491 32.009 32.500 0.000 0.000 0.713 87 K HN 0.069 nan 8.250 nan 0.000 0.439 88 V N 1.065 120.979 119.914 -0.000 0.000 2.252 88 V HA -0.288 3.832 4.120 0.000 0.000 0.249 88 V C 2.556 178.650 176.094 -0.000 0.000 1.056 88 V CA 2.379 64.679 62.300 -0.000 0.000 1.022 88 V CB -0.541 31.281 31.823 -0.001 0.000 0.641 88 V HN 0.429 nan 8.190 nan 0.000 0.445 89 R N -0.131 120.369 120.500 -0.000 0.000 2.159 89 R HA -0.162 4.178 4.340 0.000 0.000 0.237 89 R C 1.698 177.998 176.300 0.000 0.000 1.131 89 R CA 1.331 57.431 56.100 -0.000 0.000 0.982 89 R CB -0.081 30.219 30.300 0.000 0.000 0.868 89 R HN 0.615 nan 8.270 nan 0.000 0.453 90 Q N -0.231 119.569 119.800 0.000 0.000 2.242 90 Q HA 0.158 4.499 4.340 0.000 0.000 0.246 90 Q C 0.507 176.507 176.000 0.000 0.000 0.883 90 Q CA -0.099 55.704 55.803 0.000 0.000 0.984 90 Q CB 0.720 29.458 28.738 0.000 0.000 1.096 90 Q HN 0.373 nan 8.270 nan 0.000 0.452 91 L N -1.877 119.346 121.223 0.000 0.000 2.406 91 L HA 0.101 4.441 4.340 0.000 0.000 0.228 91 L C 0.989 177.859 176.870 -0.000 0.000 1.081 91 L CA 0.013 54.853 54.840 -0.000 0.000 1.089 91 L CB 0.267 42.326 42.059 -0.000 0.000 2.191 91 L HN 0.171 nan 8.230 nan 0.000 0.520 92 L N 2.499 123.722 121.223 -0.000 0.000 2.713 92 L HA -0.017 4.323 4.340 0.000 0.000 0.245 92 L C 1.461 178.331 176.870 -0.000 0.000 1.169 92 L CA 0.346 55.186 54.840 -0.000 0.000 0.962 92 L CB -0.279 41.780 42.059 -0.000 0.000 1.161 92 L HN 0.398 nan 8.230 nan 0.000 0.427 93 E N -0.067 120.133 120.200 -0.000 0.000 2.583 93 E HA 0.070 4.420 4.350 0.000 0.000 0.213 93 E C 0.673 177.273 176.600 0.000 0.000 0.989 93 E CA 0.005 56.405 56.400 -0.000 0.000 0.991 93 E CB 0.471 30.171 29.700 0.000 0.000 1.040 93 E HN 0.150 nan 8.360 nan 0.000 0.481 94 A N 1.497 124.317 122.820 -0.000 0.000 3.117 94 A HA 0.607 4.927 4.320 0.000 0.000 0.255 94 A C 0.832 178.416 177.584 -0.000 0.000 1.583 94 A CA 0.282 52.319 52.037 -0.000 0.000 1.234 94 A CB -1.091 17.909 19.000 -0.000 0.000 1.076 94 A HN 0.860 nan 8.150 nan 0.000 0.653 95 A N -1.529 121.291 122.820 -0.000 0.000 2.971 95 A HA 0.093 4.413 4.320 0.000 0.000 0.283 95 A C 1.136 178.720 177.584 -0.000 0.000 1.410 95 A CA 1.118 53.155 52.037 -0.000 0.000 0.735 95 A CB -1.438 17.562 19.000 -0.000 0.000 1.056 95 A HN 1.872 nan 8.150 nan 0.000 0.465 96 G N -0.869 107.931 108.800 -0.000 0.000 2.571 96 G HA2 0.717 4.677 3.960 0.000 0.000 0.204 96 G HA3 0.717 4.677 3.960 0.000 0.000 0.204 96 G C 0.904 175.804 174.900 -0.000 0.000 1.315 96 G CA 1.713 46.813 45.100 -0.000 0.000 0.593 96 G HN 2.605 nan 8.290 nan 0.000 1.002 97 A N 0.654 123.474 122.820 -0.000 0.000 2.277 97 A HA 0.063 4.383 4.320 0.000 0.000 0.627 97 A C -1.754 175.830 177.584 -0.000 0.000 0.242 97 A CA 0.396 52.433 52.037 -0.000 0.000 0.209 97 A CB -1.156 17.843 19.000 -0.000 0.000 3.637 97 A HN 0.428 nan 8.150 nan 0.000 0.501 98 P HA 0.101 nan 4.420 nan 0.000 0.235 98 P C 0.887 178.187 177.300 -0.000 0.000 1.670 98 P CA 0.211 63.311 63.100 -0.000 0.000 1.017 98 P CB -0.372 31.327 31.700 -0.000 0.000 1.945 99 L N -0.096 121.127 121.223 -0.000 0.000 2.651 99 L HA -0.089 4.252 4.340 0.000 0.000 0.236 99 L C 0.827 177.697 176.870 -0.000 0.000 1.173 99 L CA 0.746 55.586 54.840 -0.000 0.000 0.843 99 L CB -0.631 41.428 42.059 -0.000 0.000 0.964 99 L HN 0.160 nan 8.230 nan 0.000 0.454 100 I N -1.495 119.075 120.570 -0.001 0.000 2.693 100 I HA 0.283 4.453 4.170 0.000 0.000 0.303 100 I C 1.233 177.349 176.117 -0.001 0.000 1.025 100 I CA -0.345 60.955 61.300 -0.001 0.000 1.086 100 I CB 1.325 39.325 38.000 -0.001 0.000 1.268 100 I HN -0.224 nan 8.210 nan 0.000 0.440 101 G N 3.095 111.895 108.800 -0.001 0.000 3.414 101 G HA2 0.341 4.301 3.960 0.000 0.000 0.258 101 G HA3 0.341 4.301 3.960 0.000 0.000 0.258 101 G C 0.670 175.569 174.900 -0.001 0.000 1.348 101 G CA -0.094 45.005 45.100 -0.001 0.000 1.319 101 G HN 0.883 nan 8.290 nan 0.000 0.555 102 G N -0.282 108.517 108.800 -0.001 0.000 2.744 102 G HA2 0.319 4.279 3.960 0.000 0.000 0.257 102 G HA3 0.319 4.279 3.960 0.000 0.000 0.257 102 G C 1.403 176.302 174.900 -0.001 0.000 1.244 102 G CA 0.067 45.166 45.100 -0.001 0.000 0.916 102 G HN 0.339 nan 8.290 nan 0.000 0.564 103 G N -0.684 108.115 108.800 -0.002 0.000 2.469 103 G HA2 -0.138 3.822 3.960 0.000 0.000 0.219 103 G HA3 -0.138 3.822 3.960 0.000 0.000 0.219 103 G C 1.036 175.935 174.900 -0.001 0.000 1.150 103 G CA 0.754 45.853 45.100 -0.002 0.000 0.763 103 G HN 0.580 nan 8.290 nan 0.000 0.561 104 L N 1.430 122.653 121.223 -0.001 0.000 2.482 104 L HA 0.352 4.692 4.340 0.000 0.000 0.273 104 L C 0.226 177.096 176.870 -0.001 0.000 1.228 104 L CA -0.043 54.796 54.840 -0.001 0.000 0.827 104 L CB 0.868 42.926 42.059 -0.001 0.000 1.099 104 L HN 0.179 nan 8.230 nan 0.000 0.494 105 S N 3.669 119.369 115.700 -0.000 0.000 2.667 105 S HA 0.699 5.169 4.470 0.000 0.000 0.304 105 S C 0.007 174.607 174.600 -0.000 0.000 1.135 105 S CA -0.505 57.695 58.200 -0.000 0.000 1.125 105 S CB 1.211 64.411 63.200 -0.000 0.000 0.996 105 S HN 0.963 nan 8.310 nan 0.000 0.474 106 A N 0.000 122.820 122.820 -0.000 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486