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 3f1e_1_T DATA FIRST_RESID 8 DATA SEQUENCE RNLSALKRHR QSLKRRLRNK AKKSAIKTLS KKAVQLAQEG 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 0.000 176.295 176.300 -0.008 0.000 0.893 8 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 8 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 9 N N 0.863 119.558 118.700 -0.007 0.000 2.570 9 N HA -0.002 4.738 4.740 0.000 0.000 0.261 9 N C -0.562 174.944 175.510 -0.006 0.000 1.540 9 N CA -0.691 52.354 53.050 -0.008 0.000 0.959 9 N CB 0.285 38.769 38.487 -0.006 0.000 1.449 9 N HN 0.289 nan 8.380 nan 0.000 0.519 10 L N 1.531 122.750 121.223 -0.006 0.000 2.776 10 L HA 0.003 4.343 4.340 0.000 0.000 0.283 10 L C 0.653 177.523 176.870 -0.001 0.000 1.194 10 L CA 0.823 55.661 54.840 -0.003 0.000 0.947 10 L CB 0.004 42.060 42.059 -0.004 0.000 1.255 10 L HN 0.297 nan 8.230 nan 0.000 0.481 11 S N 4.533 120.235 115.700 0.003 0.000 2.954 11 S HA 0.113 4.583 4.470 0.000 0.000 0.234 11 S C 1.547 176.154 174.600 0.012 0.000 0.978 11 S CA 0.410 58.614 58.200 0.007 0.000 1.045 11 S CB -0.431 62.773 63.200 0.007 0.000 0.807 11 S HN 0.851 nan 8.310 nan 0.000 0.508 12 A N 0.886 123.713 122.820 0.011 0.000 2.252 12 A HA 0.151 4.471 4.320 0.000 0.000 0.207 12 A C 1.596 179.201 177.584 0.035 0.000 1.194 12 A CA 0.230 52.279 52.037 0.020 0.000 0.809 12 A CB -0.306 18.703 19.000 0.015 0.000 0.814 12 A HN 0.421 nan 8.150 nan 0.000 0.482 13 L N -0.018 121.223 121.223 0.030 0.000 2.201 13 L HA -0.145 4.195 4.340 0.000 0.000 0.212 13 L C 2.231 179.150 176.870 0.081 0.000 1.105 13 L CA 2.003 56.876 54.840 0.054 0.000 0.775 13 L CB -1.470 40.607 42.059 0.030 0.000 0.913 13 L HN 0.585 nan 8.230 nan 0.000 0.440 14 K N 0.025 120.455 120.400 0.049 0.000 2.034 14 K HA -0.235 4.085 4.320 0.000 0.000 0.214 14 K C 2.336 178.965 176.600 0.048 0.000 1.051 14 K CA 1.418 57.729 56.287 0.040 0.000 0.931 14 K CB 0.072 32.587 32.500 0.025 0.000 0.715 14 K HN 0.071 nan 8.250 nan 0.000 0.446 15 R N 0.224 120.756 120.500 0.053 0.000 2.112 15 R HA -0.191 4.149 4.340 0.000 0.000 0.242 15 R C 2.393 178.737 176.300 0.075 0.000 1.137 15 R CA 1.802 57.935 56.100 0.054 0.000 0.944 15 R CB -1.416 28.917 30.300 0.056 0.000 0.857 15 R HN 0.577 nan 8.270 nan 0.000 0.435 16 H N 0.775 119.846 119.070 0.002 0.000 2.267 16 H HA -0.075 4.481 4.556 -0.000 0.000 0.297 16 H C 2.189 177.518 175.328 0.002 0.000 1.080 16 H CA 2.037 58.086 56.048 0.002 0.000 1.278 16 H CB 0.182 29.945 29.762 0.002 0.000 1.365 16 H HN 0.109 nan 8.280 nan 0.000 0.489 17 R N 0.251 120.792 120.500 0.067 0.000 2.134 17 R HA -0.223 4.117 4.340 0.000 0.000 0.248 17 R C 2.714 178.988 176.300 -0.042 0.000 1.143 17 R CA 2.190 58.291 56.100 0.002 0.000 0.957 17 R CB -0.257 30.063 30.300 0.032 0.000 0.867 17 R HN 0.578 nan 8.270 nan 0.000 0.441 18 Q N -0.107 119.681 119.800 -0.020 0.000 2.020 18 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 18 Q C 2.311 178.279 176.000 -0.053 0.000 0.982 18 Q CA 2.009 57.797 55.803 -0.025 0.000 0.838 18 Q CB -0.197 28.537 28.738 -0.006 0.000 0.899 18 Q HN 0.437 nan 8.270 nan 0.000 0.423 19 S N 0.738 116.395 115.700 -0.072 0.000 2.423 19 S HA -0.182 4.288 4.470 0.000 0.000 0.238 19 S C 1.901 176.429 174.600 -0.121 0.000 1.028 19 S CA 1.111 59.257 58.200 -0.090 0.000 1.000 19 S CB -0.543 62.597 63.200 -0.101 0.000 0.797 19 S HN 0.280 nan 8.310 nan 0.000 0.487 20 L N 0.608 121.732 121.223 -0.164 0.000 2.049 20 L HA 0.023 4.363 4.340 0.000 0.000 0.203 20 L C 2.851 179.677 176.870 -0.074 0.000 1.074 20 L CA 1.343 56.101 54.840 -0.136 0.000 0.749 20 L CB -0.608 41.356 42.059 -0.157 0.000 0.907 20 L HN 0.274 nan 8.230 nan 0.000 0.439 21 K N 0.089 120.455 120.400 -0.058 0.000 2.044 21 K HA -0.239 4.081 4.320 0.000 0.000 0.210 21 K C 2.260 178.843 176.600 -0.028 0.000 1.049 21 K CA 1.491 57.758 56.287 -0.034 0.000 0.927 21 K CB -0.165 32.320 32.500 -0.025 0.000 0.713 21 K HN 0.033 nan 8.250 nan 0.000 0.443 22 R N 1.115 121.597 120.500 -0.030 0.000 2.113 22 R HA -0.138 4.202 4.340 0.000 0.000 0.231 22 R C 2.240 178.527 176.300 -0.022 0.000 1.129 22 R CA 1.887 57.974 56.100 -0.021 0.000 0.915 22 R CB -0.493 29.795 30.300 -0.019 0.000 0.837 22 R HN 0.134 nan 8.270 nan 0.000 0.430 23 R N 0.124 120.605 120.500 -0.031 0.000 2.162 23 R HA -0.231 4.109 4.340 0.000 0.000 0.245 23 R C 2.060 178.347 176.300 -0.021 0.000 1.129 23 R CA 2.249 58.333 56.100 -0.027 0.000 0.940 23 R CB -0.721 29.555 30.300 -0.039 0.000 0.875 23 R HN 0.236 nan 8.270 nan 0.000 0.437 24 L N 0.714 121.922 121.223 -0.024 0.000 2.010 24 L HA -0.291 4.049 4.340 0.000 0.000 0.219 24 L C 2.752 179.614 176.870 -0.014 0.000 1.077 24 L CA 2.228 57.057 54.840 -0.018 0.000 0.773 24 L CB -1.115 40.932 42.059 -0.019 0.000 0.892 24 L HN 0.433 nan 8.230 nan 0.000 0.436 25 R N 0.067 120.560 120.500 -0.013 0.000 2.096 25 R HA -0.168 4.172 4.340 0.000 0.000 0.229 25 R C 2.097 178.392 176.300 -0.009 0.000 1.134 25 R CA 1.969 58.063 56.100 -0.010 0.000 0.917 25 R CB -0.216 30.079 30.300 -0.009 0.000 0.832 25 R HN 0.593 nan 8.270 nan 0.000 0.430 26 N N 1.005 119.701 118.700 -0.007 0.000 2.061 26 N HA -0.273 4.467 4.740 0.000 0.000 0.193 26 N C 1.779 177.285 175.510 -0.006 0.000 1.030 26 N CA 1.286 54.334 53.050 -0.005 0.000 0.856 26 N CB -0.426 38.061 38.487 0.001 0.000 1.023 26 N HN 0.293 nan 8.380 nan 0.000 0.424 27 K N 1.331 121.727 120.400 -0.007 0.000 2.077 27 K HA -0.198 4.122 4.320 0.000 0.000 0.213 27 K C 2.148 178.744 176.600 -0.007 0.000 1.051 27 K CA 1.799 58.082 56.287 -0.007 0.000 0.929 27 K CB -0.120 32.375 32.500 -0.008 0.000 0.715 27 K HN 0.217 nan 8.250 nan 0.000 0.451 28 A N 1.293 124.109 122.820 -0.008 0.000 1.874 28 A HA -0.098 4.222 4.320 0.000 0.000 0.214 28 A C 1.895 179.474 177.584 -0.009 0.000 1.189 28 A CA 1.237 53.269 52.037 -0.008 0.000 0.615 28 A CB -0.323 18.672 19.000 -0.008 0.000 0.830 28 A HN 0.212 nan 8.150 nan 0.000 0.443 29 K N 0.124 120.519 120.400 -0.010 0.000 2.059 29 K HA -0.227 4.093 4.320 0.000 0.000 0.212 29 K C 1.953 178.545 176.600 -0.012 0.000 1.050 29 K CA 1.977 58.256 56.287 -0.012 0.000 0.927 29 K CB -0.332 32.159 32.500 -0.015 0.000 0.714 29 K HN 0.377 nan 8.250 nan 0.000 0.447 30 K N 1.362 121.756 120.400 -0.010 0.000 2.062 30 K HA -0.059 4.261 4.320 0.000 0.000 0.205 30 K C 2.103 178.699 176.600 -0.007 0.000 1.051 30 K CA 1.647 57.929 56.287 -0.008 0.000 0.941 30 K CB -0.422 32.075 32.500 -0.005 0.000 0.719 30 K HN 0.174 nan 8.250 nan 0.000 0.440 31 S N -0.343 115.353 115.700 -0.006 0.000 2.419 31 S HA -0.092 4.378 4.470 0.000 0.000 0.233 31 S C 2.086 176.683 174.600 -0.006 0.000 1.016 31 S CA 1.033 59.230 58.200 -0.005 0.000 0.974 31 S CB -0.371 62.826 63.200 -0.005 0.000 0.786 31 S HN 0.306 nan 8.310 nan 0.000 0.492 32 A N 2.506 125.322 122.820 -0.007 0.000 1.874 32 A HA 0.163 4.483 4.320 0.000 0.000 0.214 32 A C 2.199 179.778 177.584 -0.008 0.000 1.189 32 A CA 1.104 53.136 52.037 -0.007 0.000 0.615 32 A CB -0.661 18.334 19.000 -0.008 0.000 0.830 32 A HN 0.485 nan 8.150 nan 0.000 0.443 33 I N 0.544 121.109 120.570 -0.009 0.000 2.074 33 I HA -0.369 3.801 4.170 0.000 0.000 0.238 33 I C 2.266 178.379 176.117 -0.007 0.000 1.037 33 I CA 2.258 63.553 61.300 -0.009 0.000 1.301 33 I CB -1.557 36.436 38.000 -0.011 0.000 1.016 33 I HN 0.384 nan 8.210 nan 0.000 0.400 34 K N 0.587 120.983 120.400 -0.006 0.000 2.000 34 K HA -0.231 4.089 4.320 0.000 0.000 0.218 34 K C 2.071 178.668 176.600 -0.004 0.000 1.053 34 K CA 2.815 59.100 56.287 -0.004 0.000 0.946 34 K CB -0.780 31.718 32.500 -0.004 0.000 0.723 34 K HN 0.575 nan 8.250 nan 0.000 0.446 35 T N 1.523 116.074 114.554 -0.004 0.000 2.607 35 T HA -0.193 4.157 4.350 0.000 0.000 0.267 35 T C 1.898 176.596 174.700 -0.004 0.000 1.049 35 T CA 1.173 63.270 62.100 -0.004 0.000 1.162 35 T CB -0.512 68.354 68.868 -0.004 0.000 0.863 35 T HN -0.005 nan 8.240 nan 0.000 0.424 36 L N 1.182 122.402 121.223 -0.005 0.000 2.042 36 L HA -0.074 4.266 4.340 0.000 0.000 0.210 36 L C 2.988 179.855 176.870 -0.005 0.000 1.076 36 L CA 1.643 56.480 54.840 -0.005 0.000 0.749 36 L CB -1.572 40.483 42.059 -0.006 0.000 0.893 36 L HN 0.373 nan 8.230 nan 0.000 0.432 37 S N -0.093 115.605 115.700 -0.005 0.000 2.359 37 S HA -0.250 4.220 4.470 0.000 0.000 0.223 37 S C 1.902 176.500 174.600 -0.003 0.000 1.039 37 S CA 1.649 59.846 58.200 -0.004 0.000 1.042 37 S CB -0.060 63.138 63.200 -0.004 0.000 0.915 37 S HN 0.415 nan 8.310 nan 0.000 0.439 38 K N 0.917 121.315 120.400 -0.003 0.000 2.026 38 K HA -0.085 4.235 4.320 0.000 0.000 0.208 38 K C 2.246 178.844 176.600 -0.003 0.000 1.048 38 K CA 1.150 57.436 56.287 -0.003 0.000 0.929 38 K CB -0.168 32.331 32.500 -0.002 0.000 0.713 38 K HN 0.187 nan 8.250 nan 0.000 0.439 39 K N 0.500 120.898 120.400 -0.003 0.000 2.113 39 K HA -0.198 4.122 4.320 0.000 0.000 0.208 39 K C 2.007 178.605 176.600 -0.003 0.000 1.047 39 K CA 1.404 57.690 56.287 -0.003 0.000 0.928 39 K CB -0.051 32.447 32.500 -0.003 0.000 0.716 39 K HN 0.202 nan 8.250 nan 0.000 0.446 40 A N 0.354 123.173 122.820 -0.003 0.000 1.835 40 A HA -0.086 4.234 4.320 0.000 0.000 0.213 40 A C 2.164 179.747 177.584 -0.002 0.000 1.210 40 A CA 1.401 53.436 52.037 -0.003 0.000 0.605 40 A CB -0.876 18.122 19.000 -0.003 0.000 0.860 40 A HN 0.182 nan 8.150 nan 0.000 0.447 41 V N -1.153 118.760 119.914 -0.002 0.000 2.546 41 V HA -0.328 3.792 4.120 0.000 0.000 0.254 41 V C 2.431 178.524 176.094 -0.002 0.000 1.076 41 V CA 2.661 64.960 62.300 -0.002 0.000 1.087 41 V CB -1.351 30.471 31.823 -0.002 0.000 0.674 41 V HN 0.578 nan 8.190 nan 0.000 0.470 42 Q N 1.059 120.858 119.800 -0.002 0.000 1.967 42 Q HA -0.107 4.233 4.340 0.000 0.000 0.202 42 Q C 2.081 178.081 176.000 -0.001 0.000 0.985 42 Q CA 2.241 58.043 55.803 -0.002 0.000 0.839 42 Q CB -0.770 27.967 28.738 -0.002 0.000 0.906 42 Q HN 0.652 nan 8.270 nan 0.000 0.423 43 L N 0.135 121.357 121.223 -0.002 0.000 2.013 43 L HA -0.230 4.110 4.340 0.000 0.000 0.212 43 L C 2.408 179.277 176.870 -0.002 0.000 1.073 43 L CA 1.353 56.192 54.840 -0.002 0.000 0.753 43 L CB -1.004 41.054 42.059 -0.002 0.000 0.890 43 L HN 0.390 nan 8.230 nan 0.000 0.432 44 A N -1.031 121.788 122.820 -0.002 0.000 1.978 44 A HA -0.263 4.057 4.320 0.000 0.000 0.220 44 A C 2.288 179.871 177.584 -0.001 0.000 1.170 44 A CA 1.731 53.767 52.037 -0.001 0.000 0.636 44 A CB -0.443 18.556 19.000 -0.002 0.000 0.810 44 A HN 0.463 nan 8.150 nan 0.000 0.448 45 Q N -0.348 119.451 119.800 -0.001 0.000 2.123 45 Q HA -0.083 4.257 4.340 0.000 0.000 0.196 45 Q C 1.678 177.677 176.000 -0.001 0.000 0.958 45 Q CA 1.275 57.077 55.803 -0.001 0.000 0.841 45 Q CB -0.209 28.529 28.738 -0.001 0.000 0.915 45 Q HN 0.799 nan 8.270 nan 0.000 0.455 46 E N -0.801 119.398 120.200 -0.001 0.000 2.533 46 E HA -0.098 4.252 4.350 0.000 0.000 0.203 46 E C 0.614 177.213 176.600 -0.001 0.000 1.101 46 E CA 0.538 56.938 56.400 -0.001 0.000 0.894 46 E CB -0.178 29.521 29.700 -0.001 0.000 0.843 46 E HN 0.595 nan 8.360 nan 0.000 0.552 47 G N 1.108 109.907 108.800 -0.001 0.000 2.383 47 G HA2 -0.324 3.636 3.960 0.000 0.000 0.229 47 G HA3 -0.324 3.636 3.960 0.000 0.000 0.229 47 G C 0.303 175.202 174.900 -0.001 0.000 1.089 47 G CA 0.258 45.358 45.100 -0.001 0.000 0.640 47 G HN 0.304 nan 8.290 nan 0.000 0.510 48 K N 0.758 121.158 120.400 -0.001 0.000 2.494 48 K HA 0.405 4.725 4.320 0.000 0.000 0.273 48 K C 1.056 177.655 176.600 -0.001 0.000 0.970 48 K CA 0.752 57.038 56.287 -0.001 0.000 0.963 48 K CB 0.750 33.249 32.500 -0.001 0.000 0.913 48 K HN 0.909 nan 8.250 nan 0.000 0.502 49 A N 1.611 124.430 122.820 -0.001 0.000 2.574 49 A HA -0.039 4.281 4.320 0.000 0.000 0.170 49 A C 1.454 179.037 177.584 -0.002 0.000 1.617 49 A CA -0.048 51.988 52.037 -0.002 0.000 1.189 49 A CB -0.083 18.916 19.000 -0.001 0.000 1.496 49 A HN 0.849 nan 8.150 nan 0.000 0.505 50 E N 1.787 121.987 120.200 -0.002 0.000 1.998 50 E HA -0.250 4.100 4.350 0.000 0.000 0.196 50 E C 1.558 178.157 176.600 -0.002 0.000 1.003 50 E CA 1.411 57.810 56.400 -0.002 0.000 0.829 50 E CB -0.747 28.952 29.700 -0.002 0.000 0.777 50 E HN 0.692 nan 8.360 nan 0.000 0.460 51 E N 1.113 121.312 120.200 -0.002 0.000 2.358 51 E HA 0.018 4.368 4.350 0.000 0.000 0.195 51 E C 2.089 178.688 176.600 -0.002 0.000 1.010 51 E CA 0.589 56.987 56.400 -0.002 0.000 0.856 51 E CB -0.058 29.640 29.700 -0.002 0.000 0.795 51 E HN 0.348 nan 8.360 nan 0.000 0.504 52 A N 2.112 124.931 122.820 -0.002 0.000 1.892 52 A HA -0.166 4.154 4.320 0.000 0.000 0.218 52 A C 2.254 179.836 177.584 -0.003 0.000 1.188 52 A CA 1.359 53.395 52.037 -0.002 0.000 0.631 52 A CB -0.759 18.240 19.000 -0.002 0.000 0.822 52 A HN 0.313 nan 8.150 nan 0.000 0.447 53 L N -0.837 120.385 121.223 -0.002 0.000 2.056 53 L HA -0.151 4.189 4.340 0.000 0.000 0.207 53 L C 2.650 179.518 176.870 -0.003 0.000 1.078 53 L CA 1.483 56.321 54.840 -0.003 0.000 0.749 53 L CB -0.355 41.702 42.059 -0.002 0.000 0.901 53 L HN 0.383 nan 8.230 nan 0.000 0.433 54 K N 0.434 120.832 120.400 -0.003 0.000 2.218 54 K HA -0.219 4.101 4.320 0.000 0.000 0.205 54 K C 1.925 178.523 176.600 -0.004 0.000 1.046 54 K CA 1.518 57.803 56.287 -0.003 0.000 0.933 54 K CB -0.038 32.460 32.500 -0.003 0.000 0.728 54 K HN 0.186 nan 8.250 nan 0.000 0.454 55 I N 0.811 121.379 120.570 -0.004 0.000 2.339 55 I HA -0.166 4.004 4.170 0.000 0.000 0.245 55 I C 2.459 178.574 176.117 -0.005 0.000 1.096 55 I CA 0.784 62.081 61.300 -0.004 0.000 1.408 55 I CB -0.423 37.575 38.000 -0.004 0.000 1.092 55 I HN 0.157 nan 8.210 nan 0.000 0.423 56 M N 0.084 119.681 119.600 -0.004 0.000 2.108 56 M HA -0.325 4.155 4.480 0.000 0.000 0.257 56 M C 2.505 178.802 176.300 -0.005 0.000 1.071 56 M CA 1.965 57.263 55.300 -0.004 0.000 1.093 56 M CB -0.245 32.353 32.600 -0.004 0.000 1.345 56 M HN 0.122 nan 8.290 nan 0.000 0.403 57 R N -0.024 120.473 120.500 -0.005 0.000 2.070 57 R HA -0.185 4.155 4.340 0.000 0.000 0.232 57 R C 2.176 178.472 176.300 -0.007 0.000 1.138 57 R CA 1.926 58.023 56.100 -0.006 0.000 0.936 57 R CB -0.528 29.769 30.300 -0.005 0.000 0.839 57 R HN 0.165 nan 8.270 nan 0.000 0.429 58 K N 0.942 121.338 120.400 -0.006 0.000 2.032 58 K HA -0.221 4.099 4.320 0.000 0.000 0.218 58 K C 1.862 178.457 176.600 -0.009 0.000 1.054 58 K CA 2.250 58.532 56.287 -0.007 0.000 0.941 58 K CB -0.762 31.734 32.500 -0.006 0.000 0.720 58 K HN 0.212 nan 8.250 nan 0.000 0.449 59 A N 1.046 123.861 122.820 -0.008 0.000 1.865 59 A HA -0.239 4.081 4.320 0.000 0.000 0.217 59 A C 2.212 179.789 177.584 -0.011 0.000 1.191 59 A CA 2.086 54.117 52.037 -0.009 0.000 0.623 59 A CB -0.929 18.067 19.000 -0.008 0.000 0.826 59 A HN 0.630 nan 8.150 nan 0.000 0.444 60 E N 0.262 120.456 120.200 -0.010 0.000 2.187 60 E HA -0.232 4.118 4.350 0.000 0.000 0.199 60 E C 2.188 178.780 176.600 -0.013 0.000 1.004 60 E CA 1.604 57.998 56.400 -0.010 0.000 0.813 60 E CB -0.198 29.497 29.700 -0.008 0.000 0.736 60 E HN 0.590 nan 8.360 nan 0.000 0.468 61 S N 0.302 115.994 115.700 -0.013 0.000 2.338 61 S HA -0.123 4.347 4.470 0.000 0.000 0.218 61 S C 2.244 176.832 174.600 -0.020 0.000 1.032 61 S CA 1.009 59.200 58.200 -0.016 0.000 0.999 61 S CB -0.439 62.753 63.200 -0.013 0.000 0.905 61 S HN 0.423 nan 8.310 nan 0.000 0.439 62 L N 0.828 122.040 121.223 -0.019 0.000 2.129 62 L HA -0.089 4.251 4.340 0.000 0.000 0.212 62 L C 2.300 179.153 176.870 -0.028 0.000 1.087 62 L CA 1.229 56.056 54.840 -0.022 0.000 0.757 62 L CB -0.368 41.681 42.059 -0.017 0.000 0.896 62 L HN 0.466 nan 8.230 nan 0.000 0.434 63 I N -0.471 120.084 120.570 -0.026 0.000 2.099 63 I HA -0.350 3.820 4.170 0.000 0.000 0.239 63 I C 2.056 178.146 176.117 -0.046 0.000 1.066 63 I CA 1.561 62.842 61.300 -0.031 0.000 1.324 63 I CB -0.497 37.489 38.000 -0.023 0.000 1.037 63 I HN 0.278 nan 8.210 nan 0.000 0.401 64 D N 0.985 121.360 120.400 -0.042 0.000 2.182 64 D HA -0.160 4.480 4.640 0.000 0.000 0.201 64 D C 2.137 178.395 176.300 -0.069 0.000 0.986 64 D CA 1.162 55.130 54.000 -0.053 0.000 0.847 64 D CB -0.094 40.684 40.800 -0.036 0.000 0.942 64 D HN 0.415 nan 8.370 nan 0.000 0.467 65 K N 0.555 120.922 120.400 -0.055 0.000 2.103 65 K HA 0.023 4.343 4.320 0.000 0.000 0.204 65 K C 2.112 178.669 176.600 -0.071 0.000 1.052 65 K CA 0.920 57.175 56.287 -0.054 0.000 0.945 65 K CB 0.051 32.529 32.500 -0.036 0.000 0.722 65 K HN -0.008 nan 8.250 nan 0.000 0.443 66 A N 1.638 124.415 122.820 -0.072 0.000 2.014 66 A HA 0.016 4.336 4.320 0.000 0.000 0.218 66 A C 2.360 179.851 177.584 -0.155 0.000 1.163 66 A CA 1.396 53.384 52.037 -0.081 0.000 0.652 66 A CB -0.459 18.508 19.000 -0.055 0.000 0.808 66 A HN 0.295 nan 8.150 nan 0.000 0.449 67 A N 0.470 123.174 122.820 -0.193 0.000 1.902 67 A HA -0.165 4.155 4.320 0.000 0.000 0.217 67 A C 2.072 179.259 177.584 -0.662 0.000 1.181 67 A CA 1.713 53.530 52.037 -0.367 0.000 0.623 67 A CB -0.426 18.444 19.000 -0.218 0.000 0.818 67 A HN 0.546 nan 8.150 nan 0.000 0.443 68 K N -0.178 120.027 120.400 -0.326 0.000 2.020 68 K HA -0.103 4.217 4.320 0.000 0.000 0.212 68 K C 1.398 177.890 176.600 -0.180 0.000 1.050 68 K CA 0.903 57.064 56.287 -0.210 0.000 0.929 68 K CB -0.726 31.725 32.500 -0.082 0.000 0.714 68 K HN 0.459 nan 8.250 nan 0.000 0.443 69 G N 0.131 108.846 108.800 -0.142 0.000 2.651 69 G HA2 -0.037 3.923 3.960 0.000 0.000 0.260 69 G HA3 -0.037 3.923 3.960 0.000 0.000 0.260 69 G C 0.347 175.312 174.900 0.108 0.000 1.216 69 G CA -0.397 44.697 45.100 -0.010 0.000 0.913 69 G HN 0.124 nan 8.290 nan 0.000 0.535 70 S N -0.881 114.904 115.700 0.142 0.000 2.653 70 S HA 0.016 4.486 4.470 0.000 0.000 0.233 70 S C 1.572 176.257 174.600 0.142 0.000 0.970 70 S CA 0.921 59.228 58.200 0.179 0.000 0.947 70 S CB -0.530 62.718 63.200 0.081 0.000 0.771 70 S HN 0.655 nan 8.310 nan 0.000 0.538 71 T N 2.046 116.655 114.554 0.091 0.000 4.536 71 T HA 0.199 4.549 4.350 0.000 0.000 0.337 71 T C 0.505 175.243 174.700 0.063 0.000 1.148 71 T CA -0.646 61.483 62.100 0.047 0.000 0.923 71 T CB -0.242 68.629 68.868 0.004 0.000 1.977 71 T HN 0.253 nan 8.240 nan 0.000 0.477 72 L N 2.219 123.454 121.223 0.020 0.000 2.615 72 L HA 0.022 4.362 4.340 0.000 0.000 0.284 72 L C -0.163 176.717 176.870 0.017 0.000 1.237 72 L CA 0.961 55.814 54.840 0.022 0.000 0.905 72 L CB -0.327 41.727 42.059 -0.007 0.000 1.149 72 L HN 0.655 nan 8.230 nan 0.000 0.499 73 H N 4.652 123.721 119.070 -0.002 0.000 3.393 73 H HA 0.445 5.001 4.556 0.000 0.000 0.302 73 H C -0.182 175.146 175.328 -0.001 0.000 1.650 73 H CA -0.249 55.798 56.048 -0.001 0.000 1.208 73 H CB 1.461 31.222 29.762 -0.001 0.000 1.770 73 H HN 0.586 nan 8.280 nan 0.000 0.662 74 K N -0.556 120.060 120.400 0.361 0.000 1.850 74 K HA -0.215 4.105 4.320 0.000 0.000 0.415 74 K C 1.000 177.659 176.600 0.098 0.000 1.767 74 K CA 1.292 57.676 56.287 0.162 0.000 0.759 74 K CB -1.359 31.189 32.500 0.080 0.000 1.141 74 K HN 0.890 nan 8.250 nan 0.000 0.757 75 N N 1.154 119.889 118.700 0.057 0.000 2.457 75 N HA 0.003 4.743 4.740 0.000 0.000 0.180 75 N C 1.611 177.137 175.510 0.027 0.000 1.050 75 N CA 1.023 54.094 53.050 0.035 0.000 0.906 75 N CB -0.109 38.392 38.487 0.025 0.000 0.968 75 N HN 0.539 nan 8.380 nan 0.000 0.445 76 A N 1.701 124.541 122.820 0.033 0.000 1.978 76 A HA -0.016 4.304 4.320 0.000 0.000 0.220 76 A C 2.548 180.141 177.584 0.015 0.000 1.170 76 A CA 1.650 53.701 52.037 0.024 0.000 0.636 76 A CB -0.747 18.270 19.000 0.029 0.000 0.810 76 A HN 0.416 nan 8.150 nan 0.000 0.448 77 A N -0.080 122.749 122.820 0.014 0.000 1.883 77 A HA 0.073 4.393 4.320 0.000 0.000 0.217 77 A C 2.529 180.111 177.584 -0.003 0.000 1.186 77 A CA 2.383 54.417 52.037 -0.005 0.000 0.624 77 A CB -1.069 17.919 19.000 -0.020 0.000 0.822 77 A HN 1.111 nan 8.150 nan 0.000 0.444 78 A N -0.588 122.234 122.820 0.004 0.000 1.873 78 A HA -0.139 4.181 4.320 0.000 0.000 0.215 78 A C 2.250 179.836 177.584 0.003 0.000 1.186 78 A CA 1.673 53.712 52.037 0.003 0.000 0.616 78 A CB -0.553 18.451 19.000 0.006 0.000 0.823 78 A HN 0.559 nan 8.150 nan 0.000 0.442 79 R N -0.511 119.992 120.500 0.005 0.000 2.096 79 R HA -0.203 4.137 4.340 0.000 0.000 0.240 79 R C 2.326 178.627 176.300 0.002 0.000 1.139 79 R CA 1.721 57.823 56.100 0.004 0.000 0.952 79 R CB -0.258 30.046 30.300 0.007 0.000 0.854 79 R HN 0.406 nan 8.270 nan 0.000 0.436 80 R N 0.843 121.343 120.500 0.001 0.000 2.083 80 R HA -0.133 4.207 4.340 0.000 0.000 0.237 80 R C 2.243 178.542 176.300 -0.003 0.000 1.137 80 R CA 1.705 57.804 56.100 -0.001 0.000 0.951 80 R CB -0.468 29.830 30.300 -0.004 0.000 0.851 80 R HN 0.359 nan 8.270 nan 0.000 0.434 81 K N 0.727 121.125 120.400 -0.004 0.000 2.002 81 K HA -0.121 4.199 4.320 0.000 0.000 0.209 81 K C 2.379 178.977 176.600 -0.003 0.000 1.048 81 K CA 1.830 58.114 56.287 -0.004 0.000 0.930 81 K CB -0.289 32.208 32.500 -0.005 0.000 0.714 81 K HN 0.196 nan 8.250 nan 0.000 0.438 82 S N 1.364 117.063 115.700 -0.001 0.000 2.351 82 S HA -0.214 4.256 4.470 0.000 0.000 0.220 82 S C 2.072 176.671 174.600 -0.001 0.000 1.035 82 S CA 1.196 59.396 58.200 -0.000 0.000 1.031 82 S CB -0.306 62.895 63.200 0.001 0.000 0.928 82 S HN 0.212 nan 8.310 nan 0.000 0.433 83 R N 0.413 120.913 120.500 -0.000 0.000 2.112 83 R HA -0.089 4.251 4.340 0.000 0.000 0.242 83 R C 2.454 178.753 176.300 -0.001 0.000 1.137 83 R CA 1.719 57.819 56.100 -0.000 0.000 0.944 83 R CB -0.894 29.406 30.300 -0.000 0.000 0.857 83 R HN 0.397 nan 8.270 nan 0.000 0.435 84 L N 1.426 122.648 121.223 -0.002 0.000 1.944 84 L HA -0.265 4.075 4.340 0.000 0.000 0.218 84 L C 2.481 179.349 176.870 -0.002 0.000 1.075 84 L CA 2.333 57.172 54.840 -0.002 0.000 0.767 84 L CB -0.856 41.201 42.059 -0.004 0.000 0.890 84 L HN 0.336 nan 8.230 nan 0.000 0.434 85 M N -1.182 118.416 119.600 -0.002 0.000 2.099 85 M HA -0.182 4.298 4.480 0.000 0.000 0.262 85 M C 2.314 178.613 176.300 -0.002 0.000 1.067 85 M CA 1.869 57.167 55.300 -0.002 0.000 1.124 85 M CB -1.014 31.585 32.600 -0.002 0.000 1.353 85 M HN 0.148 nan 8.290 nan 0.000 0.410 86 R N 1.114 121.613 120.500 -0.001 0.000 2.103 86 R HA -0.214 4.126 4.340 0.000 0.000 0.242 86 R C 2.038 178.338 176.300 -0.001 0.000 1.142 86 R CA 2.205 58.305 56.100 -0.001 0.000 0.960 86 R CB -0.245 30.055 30.300 -0.000 0.000 0.858 86 R HN 0.286 nan 8.270 nan 0.000 0.439 87 K N 0.229 120.628 120.400 -0.001 0.000 2.031 87 K HA -0.016 4.304 4.320 0.000 0.000 0.205 87 K C 2.001 178.600 176.600 -0.001 0.000 1.049 87 K CA 1.322 57.609 56.287 -0.001 0.000 0.939 87 K CB -0.408 32.091 32.500 -0.001 0.000 0.717 87 K HN 0.057 nan 8.250 nan 0.000 0.438 88 V N 1.050 120.963 119.914 -0.001 0.000 2.282 88 V HA -0.316 3.804 4.120 0.000 0.000 0.249 88 V C 2.493 178.586 176.094 -0.001 0.000 1.057 88 V CA 2.277 64.577 62.300 -0.001 0.000 1.032 88 V CB -0.454 31.368 31.823 -0.002 0.000 0.645 88 V HN 0.376 nan 8.190 nan 0.000 0.447 89 R N -0.579 119.921 120.500 -0.001 0.000 2.117 89 R HA -0.241 4.099 4.340 0.000 0.000 0.243 89 R C 2.319 178.619 176.300 -0.001 0.000 1.143 89 R CA 2.038 58.138 56.100 -0.001 0.000 0.968 89 R CB -0.152 30.147 30.300 -0.001 0.000 0.863 89 R HN 0.625 nan 8.270 nan 0.000 0.444 90 Q N -0.412 119.387 119.800 -0.001 0.000 2.331 90 Q HA -0.001 4.339 4.340 0.000 0.000 0.203 90 Q C 1.897 177.897 176.000 -0.001 0.000 0.944 90 Q CA 0.617 56.420 55.803 -0.001 0.000 0.892 90 Q CB 0.285 29.023 28.738 -0.000 0.000 0.983 90 Q HN 0.374 nan 8.270 nan 0.000 0.482 91 L N -0.198 121.024 121.223 -0.001 0.000 2.341 91 L HA -0.033 4.307 4.340 0.000 0.000 0.214 91 L C 1.744 178.613 176.870 -0.001 0.000 1.115 91 L CA 0.570 55.409 54.840 -0.001 0.000 0.820 91 L CB 0.086 42.144 42.059 -0.001 0.000 0.944 91 L HN 0.259 nan 8.230 nan 0.000 0.452 92 L N -0.699 120.523 121.223 -0.001 0.000 2.354 92 L HA -0.055 4.285 4.340 0.000 0.000 0.212 92 L C 2.461 179.330 176.870 -0.001 0.000 1.091 92 L CA 0.358 55.197 54.840 -0.001 0.000 0.828 92 L CB -0.299 41.759 42.059 -0.001 0.000 0.973 92 L HN 0.273 nan 8.230 nan 0.000 0.461 93 E N 1.937 122.136 120.200 -0.001 0.000 2.187 93 E HA -0.254 4.096 4.350 0.000 0.000 0.199 93 E C 1.281 177.881 176.600 -0.000 0.000 1.004 93 E CA 1.238 57.638 56.400 -0.001 0.000 0.813 93 E CB 0.046 29.746 29.700 -0.000 0.000 0.736 93 E HN 0.409 nan 8.360 nan 0.000 0.468 94 A N 0.877 123.697 122.820 -0.001 0.000 3.033 94 A HA 0.483 4.803 4.320 0.000 0.000 0.250 94 A C 0.170 177.753 177.584 -0.001 0.000 1.633 94 A CA 0.600 52.637 52.037 -0.000 0.000 1.290 94 A CB -1.111 17.889 19.000 -0.000 0.000 1.048 94 A HN 0.688 nan 8.150 nan 0.000 0.648 95 A N -1.711 121.109 122.820 -0.001 0.000 2.435 95 A HA 0.405 4.725 4.320 0.000 0.000 0.686 95 A C 1.150 178.734 177.584 -0.001 0.000 0.138 95 A CA 0.626 52.663 52.037 -0.001 0.000 0.026 95 A CB -1.135 17.865 19.000 -0.001 0.000 3.973 95 A HN 2.456 nan 8.150 nan 0.000 0.548 96 G N 0.598 109.397 108.800 -0.001 0.000 3.685 96 G HA2 0.611 4.571 3.960 0.000 0.000 0.215 96 G HA3 0.611 4.571 3.960 0.000 0.000 0.215 96 G C 0.638 175.537 174.900 -0.001 0.000 0.987 96 G CA 1.582 46.681 45.100 -0.001 0.000 0.884 96 G HN 3.188 nan 8.290 nan 0.000 0.406 97 A N 0.411 123.231 122.820 -0.001 0.000 1.478 97 A HA 0.203 4.523 4.320 0.000 0.000 0.209 97 A C -1.796 175.787 177.584 -0.001 0.000 1.187 97 A CA 0.658 52.695 52.037 -0.001 0.000 0.583 97 A CB -1.214 17.786 19.000 -0.001 0.000 1.272 97 A HN 0.646 nan 8.150 nan 0.000 0.177 98 P HA 0.118 nan 4.420 nan 0.000 0.237 98 P C 1.091 178.390 177.300 -0.001 0.000 1.149 98 P CA 0.387 63.486 63.100 -0.001 0.000 1.254 98 P CB -0.055 31.644 31.700 -0.001 0.000 1.382 99 L N 2.620 123.842 121.223 -0.001 0.000 1.863 99 L HA -0.105 4.235 4.340 0.000 0.000 0.225 99 L C 1.278 178.148 176.870 -0.001 0.000 1.098 99 L CA 0.472 55.311 54.840 -0.001 0.000 0.814 99 L CB -0.927 41.131 42.059 -0.001 0.000 0.888 99 L HN 0.107 nan 8.230 nan 0.000 0.431 100 I N 0.687 121.256 120.570 -0.002 0.000 3.245 100 I HA -0.111 4.059 4.170 0.000 0.000 0.290 100 I C 1.486 177.602 176.117 -0.002 0.000 1.269 100 I CA 0.631 61.930 61.300 -0.002 0.000 1.383 100 I CB -0.111 37.888 38.000 -0.002 0.000 1.337 100 I HN 0.309 nan 8.210 nan 0.000 0.599 101 G N 4.504 113.303 108.800 -0.002 0.000 3.157 101 G HA2 0.208 4.168 3.960 0.000 0.000 0.232 101 G HA3 0.208 4.168 3.960 0.000 0.000 0.232 101 G C 0.761 175.660 174.900 -0.002 0.000 0.989 101 G CA 0.129 45.228 45.100 -0.002 0.000 1.826 101 G HN 0.992 nan 8.290 nan 0.000 0.580 102 G N -0.586 108.212 108.800 -0.002 0.000 2.630 102 G HA2 0.345 4.305 3.960 0.000 0.000 0.236 102 G HA3 0.345 4.305 3.960 0.000 0.000 0.236 102 G C 1.351 176.249 174.900 -0.002 0.000 1.248 102 G CA 0.037 45.136 45.100 -0.002 0.000 0.844 102 G HN 0.416 nan 8.290 nan 0.000 0.588 103 G N 0.121 108.919 108.800 -0.003 0.000 2.532 103 G HA2 -0.157 3.803 3.960 0.000 0.000 0.222 103 G HA3 -0.157 3.803 3.960 0.000 0.000 0.222 103 G C 0.932 175.831 174.900 -0.002 0.000 1.102 103 G CA 0.224 45.322 45.100 -0.003 0.000 0.742 103 G HN 0.555 nan 8.290 nan 0.000 0.577 104 L N 2.217 123.439 121.223 -0.002 0.000 2.477 104 L HA 0.214 4.554 4.340 0.000 0.000 0.272 104 L C 0.780 177.649 176.870 -0.001 0.000 1.157 104 L CA -0.413 54.426 54.840 -0.002 0.000 0.889 104 L CB 0.560 42.618 42.059 -0.002 0.000 1.158 104 L HN 0.151 nan 8.230 nan 0.000 0.473 105 S N 2.634 118.333 115.700 -0.001 0.000 2.499 105 S HA 0.580 5.051 4.470 0.000 0.000 0.275 105 S C 0.341 174.941 174.600 -0.001 0.000 1.257 105 S CA -0.756 57.443 58.200 -0.001 0.000 1.050 105 S CB 1.536 64.735 63.200 -0.001 0.000 0.937 105 S HN 0.708 nan 8.310 nan 0.000 0.490 106 A N 0.000 122.820 122.820 -0.001 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 -0.001 0.000 0.836 106 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486