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 2hgr_1_W 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 0.000 176.297 176.300 -0.004 0.000 0.893 8 R CA 0.000 56.098 56.100 -0.004 0.000 0.921 8 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 9 N N 1.530 120.228 118.700 -0.004 0.000 2.336 9 N HA 0.336 5.076 4.740 0.000 0.000 0.290 9 N C -1.768 173.741 175.510 -0.002 0.000 1.058 9 N CA -0.763 52.284 53.050 -0.004 0.000 0.865 9 N CB 2.884 41.368 38.487 -0.006 0.000 1.581 9 N HN -0.031 nan 8.380 nan 0.000 0.480 10 L N 1.055 122.277 121.223 -0.001 0.000 2.406 10 L HA 0.416 4.756 4.340 0.000 0.000 0.270 10 L C -0.524 176.349 176.870 0.004 0.000 0.982 10 L CA -0.398 54.444 54.840 0.002 0.000 0.843 10 L CB 1.545 43.606 42.059 0.004 0.000 1.225 10 L HN 0.475 nan 8.230 nan 0.000 0.412 11 S N 4.587 120.290 115.700 0.004 0.000 3.355 11 S HA 0.393 4.863 4.470 0.000 0.000 0.293 11 S C 1.037 175.644 174.600 0.011 0.000 1.197 11 S CA 0.365 58.569 58.200 0.006 0.000 1.117 11 S CB 0.006 63.208 63.200 0.004 0.000 1.587 11 S HN 0.822 nan 8.310 nan 0.000 0.536 12 A N 1.987 124.817 122.820 0.017 0.000 2.340 12 A HA 0.273 4.593 4.320 0.000 0.000 0.213 12 A C 1.397 179.005 177.584 0.041 0.000 1.299 12 A CA -0.225 51.827 52.037 0.024 0.000 0.994 12 A CB -0.201 18.813 19.000 0.024 0.000 1.132 12 A HN 0.589 nan 8.150 nan 0.000 0.519 13 L N 0.587 121.837 121.223 0.045 0.000 2.369 13 L HA -0.181 4.159 4.340 0.000 0.000 0.220 13 L C 1.907 178.836 176.870 0.098 0.000 1.119 13 L CA 1.973 56.858 54.840 0.075 0.000 0.780 13 L CB -1.192 40.878 42.059 0.018 0.000 0.906 13 L HN 0.331 nan 8.230 nan 0.000 0.442 14 K N -0.034 120.400 120.400 0.056 0.000 1.988 14 K HA -0.230 4.090 4.320 0.000 0.000 0.221 14 K C 2.306 178.941 176.600 0.058 0.000 1.053 14 K CA 1.485 57.799 56.287 0.045 0.000 0.959 14 K CB -0.099 32.416 32.500 0.025 0.000 0.728 14 K HN 0.125 nan 8.250 nan 0.000 0.447 15 R N 0.208 120.734 120.500 0.043 0.000 2.261 15 R HA -0.281 4.059 4.340 0.000 0.000 0.252 15 R C 2.226 178.535 176.300 0.015 0.000 1.116 15 R CA 1.968 58.081 56.100 0.021 0.000 0.942 15 R CB -1.708 28.607 30.300 0.024 0.000 0.932 15 R HN 0.561 nan 8.270 nan 0.000 0.441 16 H N 0.833 119.900 119.070 -0.005 0.000 2.280 16 H HA -0.114 4.442 4.556 0.000 0.000 0.294 16 H C 2.264 177.589 175.328 -0.005 0.000 1.064 16 H CA 2.568 58.613 56.048 -0.005 0.000 1.208 16 H CB -0.055 29.705 29.762 -0.004 0.000 1.365 16 H HN 0.176 nan 8.280 nan 0.000 0.511 17 R N 0.456 121.078 120.500 0.203 0.000 2.165 17 R HA -0.229 4.111 4.340 0.000 0.000 0.254 17 R C 2.583 178.912 176.300 0.048 0.000 1.153 17 R CA 2.179 58.352 56.100 0.121 0.000 0.971 17 R CB -0.325 30.020 30.300 0.075 0.000 0.878 17 R HN 0.610 nan 8.270 nan 0.000 0.449 18 Q N 0.488 120.302 119.800 0.022 0.000 2.002 18 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 18 Q C 2.276 178.258 176.000 -0.030 0.000 0.988 18 Q CA 1.755 57.555 55.803 -0.005 0.000 0.843 18 Q CB -0.701 28.032 28.738 -0.010 0.000 0.908 18 Q HN 0.403 nan 8.270 nan 0.000 0.420 19 S N 1.461 117.118 115.700 -0.072 0.000 2.406 19 S HA -0.231 4.239 4.470 0.000 0.000 0.242 19 S C 2.096 176.651 174.600 -0.075 0.000 1.079 19 S CA 1.722 59.853 58.200 -0.114 0.000 1.133 19 S CB -0.534 62.514 63.200 -0.254 0.000 1.005 19 S HN 0.370 nan 8.310 nan 0.000 0.443 20 L N 0.986 122.179 121.223 -0.050 0.000 1.944 20 L HA -0.201 4.139 4.340 0.000 0.000 0.218 20 L C 2.814 179.682 176.870 -0.003 0.000 1.075 20 L CA 2.347 57.184 54.840 -0.005 0.000 0.767 20 L CB -1.089 41.000 42.059 0.050 0.000 0.890 20 L HN 0.384 nan 8.230 nan 0.000 0.434 21 K N -0.138 120.263 120.400 0.002 0.000 1.987 21 K HA -0.190 4.130 4.320 0.000 0.000 0.216 21 K C 2.244 178.840 176.600 -0.007 0.000 1.051 21 K CA 1.409 57.697 56.287 0.001 0.000 0.942 21 K CB -0.346 32.156 32.500 0.003 0.000 0.722 21 K HN 0.255 nan 8.250 nan 0.000 0.444 22 R N 0.931 121.423 120.500 -0.014 0.000 2.132 22 R HA -0.203 4.137 4.340 0.000 0.000 0.233 22 R C 2.490 178.780 176.300 -0.018 0.000 1.125 22 R CA 1.842 57.932 56.100 -0.017 0.000 0.914 22 R CB -0.969 29.315 30.300 -0.026 0.000 0.845 22 R HN 0.375 nan 8.270 nan 0.000 0.431 23 R N 1.244 121.728 120.500 -0.025 0.000 2.162 23 R HA -0.234 4.106 4.340 0.000 0.000 0.245 23 R C 2.464 178.755 176.300 -0.014 0.000 1.129 23 R CA 2.238 58.323 56.100 -0.025 0.000 0.940 23 R CB -0.773 29.506 30.300 -0.035 0.000 0.875 23 R HN 0.185 nan 8.270 nan 0.000 0.437 24 L N 0.459 121.676 121.223 -0.010 0.000 1.965 24 L HA -0.294 4.046 4.340 0.000 0.000 0.226 24 L C 3.088 179.956 176.870 -0.004 0.000 1.083 24 L CA 2.446 57.284 54.840 -0.004 0.000 0.790 24 L CB -0.702 41.356 42.059 -0.000 0.000 0.898 24 L HN 0.352 nan 8.230 nan 0.000 0.439 25 R N 0.289 120.787 120.500 -0.004 0.000 2.133 25 R HA -0.251 4.089 4.340 0.000 0.000 0.245 25 R C 2.198 178.497 176.300 -0.002 0.000 1.137 25 R CA 2.447 58.546 56.100 -0.002 0.000 0.947 25 R CB -0.609 29.689 30.300 -0.003 0.000 0.865 25 R HN 0.676 nan 8.270 nan 0.000 0.437 26 N N 0.681 119.378 118.700 -0.004 0.000 2.104 26 N HA -0.247 4.493 4.740 0.000 0.000 0.190 26 N C 1.738 177.248 175.510 -0.001 0.000 1.024 26 N CA 1.080 54.128 53.050 -0.003 0.000 0.853 26 N CB -0.507 37.975 38.487 -0.008 0.000 1.008 26 N HN 0.236 nan 8.380 nan 0.000 0.424 27 K N 1.795 122.193 120.400 -0.003 0.000 1.988 27 K HA -0.212 4.108 4.320 0.000 0.000 0.221 27 K C 2.094 178.694 176.600 0.001 0.000 1.053 27 K CA 1.790 58.076 56.287 -0.002 0.000 0.959 27 K CB -0.707 31.792 32.500 -0.003 0.000 0.728 27 K HN 0.152 nan 8.250 nan 0.000 0.447 28 A N 1.586 124.407 122.820 0.001 0.000 1.901 28 A HA -0.326 3.994 4.320 0.000 0.000 0.227 28 A C 2.151 179.737 177.584 0.003 0.000 1.551 28 A CA 3.273 55.311 52.037 0.002 0.000 0.769 28 A CB -1.052 17.949 19.000 0.002 0.000 0.845 28 A HN 0.608 nan 8.150 nan 0.000 0.481 29 K N -0.590 119.813 120.400 0.004 0.000 2.209 29 K HA -0.132 4.188 4.320 0.000 0.000 0.204 29 K C 2.206 178.811 176.600 0.007 0.000 1.048 29 K CA 1.412 57.702 56.287 0.006 0.000 0.940 29 K CB -0.127 32.378 32.500 0.008 0.000 0.729 29 K HN 0.588 nan 8.250 nan 0.000 0.451 30 K N 1.219 121.623 120.400 0.007 0.000 2.026 30 K HA -0.178 4.142 4.320 0.000 0.000 0.208 30 K C 2.272 178.875 176.600 0.005 0.000 1.048 30 K CA 1.827 58.119 56.287 0.008 0.000 0.929 30 K CB -0.158 32.347 32.500 0.007 0.000 0.713 30 K HN 0.170 nan 8.250 nan 0.000 0.439 31 S N 0.725 116.427 115.700 0.004 0.000 2.372 31 S HA -0.255 4.215 4.470 0.000 0.000 0.227 31 S C 2.148 176.750 174.600 0.003 0.000 1.044 31 S CA 1.628 59.830 58.200 0.003 0.000 1.050 31 S CB -0.637 62.565 63.200 0.003 0.000 0.901 31 S HN 0.431 nan 8.310 nan 0.000 0.447 32 A N 2.540 125.363 122.820 0.004 0.000 1.841 32 A HA -0.007 4.313 4.320 0.000 0.000 0.216 32 A C 2.370 179.956 177.584 0.004 0.000 1.199 32 A CA 1.802 53.841 52.037 0.004 0.000 0.621 32 A CB -1.116 17.886 19.000 0.004 0.000 0.835 32 A HN 0.654 nan 8.150 nan 0.000 0.445 33 I N -0.217 120.356 120.570 0.004 0.000 2.151 33 I HA -0.360 3.810 4.170 0.000 0.000 0.243 33 I C 2.421 178.540 176.117 0.003 0.000 1.080 33 I CA 2.101 63.403 61.300 0.004 0.000 1.339 33 I CB -0.793 37.210 38.000 0.006 0.000 1.039 33 I HN 0.405 nan 8.210 nan 0.000 0.409 34 K N 1.042 121.444 120.400 0.004 0.000 1.965 34 K HA -0.188 4.132 4.320 0.000 0.000 0.220 34 K C 2.091 178.692 176.600 0.002 0.000 1.046 34 K CA 2.483 58.772 56.287 0.003 0.000 0.974 34 K CB -1.118 31.384 32.500 0.003 0.000 0.738 34 K HN 0.428 nan 8.250 nan 0.000 0.444 35 T N 1.421 115.976 114.554 0.002 0.000 2.693 35 T HA -0.291 4.059 4.350 0.000 0.000 0.263 35 T C 1.974 176.675 174.700 0.002 0.000 1.046 35 T CA 1.946 64.047 62.100 0.002 0.000 1.160 35 T CB -0.861 68.008 68.868 0.002 0.000 0.853 35 T HN 0.173 nan 8.240 nan 0.000 0.462 36 L N 1.404 122.628 121.223 0.002 0.000 1.976 36 L HA -0.139 4.201 4.340 0.000 0.000 0.209 36 L C 3.208 180.079 176.870 0.001 0.000 1.071 36 L CA 1.950 56.791 54.840 0.001 0.000 0.746 36 L CB -0.620 41.440 42.059 0.002 0.000 0.890 36 L HN 0.592 nan 8.230 nan 0.000 0.432 37 S N -0.330 115.371 115.700 0.001 0.000 2.374 37 S HA -0.275 4.195 4.470 0.000 0.000 0.227 37 S C 1.780 176.380 174.600 0.001 0.000 1.037 37 S CA 1.462 59.663 58.200 0.001 0.000 1.024 37 S CB -0.476 62.724 63.200 0.001 0.000 0.861 37 S HN 0.401 nan 8.310 nan 0.000 0.456 38 K N 1.749 122.150 120.400 0.001 0.000 1.965 38 K HA -0.075 4.245 4.320 0.000 0.000 0.214 38 K C 2.295 178.895 176.600 0.001 0.000 1.046 38 K CA 1.480 57.767 56.287 0.001 0.000 0.944 38 K CB -0.382 32.119 32.500 0.001 0.000 0.726 38 K HN 0.328 nan 8.250 nan 0.000 0.441 39 K N 0.784 121.184 120.400 0.001 0.000 2.090 39 K HA -0.327 3.993 4.320 0.000 0.000 0.218 39 K C 2.155 178.755 176.600 0.000 0.000 1.055 39 K CA 1.941 58.229 56.287 0.001 0.000 0.941 39 K CB -0.332 32.168 32.500 0.001 0.000 0.722 39 K HN 0.282 nan 8.250 nan 0.000 0.458 40 A N 1.170 123.990 122.820 0.000 0.000 1.842 40 A HA -0.221 4.099 4.320 0.000 0.000 0.217 40 A C 2.120 179.704 177.584 -0.000 0.000 1.206 40 A CA 2.172 54.209 52.037 0.000 0.000 0.630 40 A CB -0.900 18.100 19.000 -0.000 0.000 0.839 40 A HN 0.418 nan 8.150 nan 0.000 0.447 41 I N -0.713 119.857 120.570 -0.000 0.000 2.147 41 I HA -0.409 3.761 4.170 0.000 0.000 0.245 41 I C 2.856 178.973 176.117 -0.000 0.000 1.059 41 I CA 1.923 63.223 61.300 -0.000 0.000 1.320 41 I CB -0.525 37.475 38.000 -0.000 0.000 1.021 41 I HN 0.410 nan 8.210 nan 0.000 0.415 42 Q N 0.737 120.537 119.800 0.000 0.000 1.956 42 Q HA -0.229 4.111 4.340 0.000 0.000 0.208 42 Q C 2.371 178.371 176.000 0.000 0.000 0.998 42 Q CA 1.874 57.677 55.803 0.000 0.000 0.855 42 Q CB -0.855 27.883 28.738 0.000 0.000 0.928 42 Q HN 0.524 nan 8.270 nan 0.000 0.418 43 L N 0.000 121.223 121.223 0.000 0.000 2.030 43 L HA -0.339 4.001 4.340 0.000 0.000 0.222 43 L C 2.256 179.126 176.870 -0.000 0.000 1.082 43 L CA 1.966 56.806 54.840 -0.000 0.000 0.785 43 L CB -0.582 41.477 42.059 -0.000 0.000 0.895 43 L HN 0.314 nan 8.230 nan 0.000 0.439 44 A N -1.380 121.439 122.820 -0.000 0.000 1.883 44 A HA -0.271 4.049 4.320 0.000 0.000 0.217 44 A C 2.060 179.644 177.584 -0.000 0.000 1.186 44 A CA 1.626 53.662 52.037 -0.000 0.000 0.624 44 A CB -0.555 18.445 19.000 -0.001 0.000 0.822 44 A HN 0.535 nan 8.150 nan 0.000 0.444 45 Q N 0.075 119.875 119.800 -0.000 0.000 1.906 45 Q HA -0.280 4.060 4.340 0.000 0.000 0.221 45 Q C 2.015 178.015 176.000 -0.000 0.000 1.021 45 Q CA 2.355 58.158 55.803 -0.000 0.000 0.880 45 Q CB -0.942 27.796 28.738 -0.000 0.000 0.966 45 Q HN 0.931 nan 8.270 nan 0.000 0.418 46 E N -0.867 119.333 120.200 -0.000 0.000 2.108 46 E HA -0.156 4.194 4.350 0.000 0.000 0.203 46 E C 0.723 177.323 176.600 -0.000 0.000 1.022 46 E CA 1.123 57.523 56.400 -0.000 0.000 0.823 46 E CB -0.258 29.442 29.700 0.000 0.000 0.744 46 E HN 0.488 nan 8.360 nan 0.000 0.456 47 G N 0.588 109.388 108.800 -0.000 0.000 2.398 47 G HA2 -0.012 3.948 3.960 0.000 0.000 0.221 47 G HA3 -0.012 3.948 3.960 0.000 0.000 0.221 47 G C -0.747 174.153 174.900 -0.000 0.000 1.112 47 G CA -0.440 44.660 45.100 -0.000 0.000 0.823 47 G HN 0.021 nan 8.290 nan 0.000 0.487 48 K N 0.729 121.129 120.400 -0.000 0.000 2.954 48 K HA 0.703 5.023 4.320 0.000 0.000 0.171 48 K C 1.432 178.032 176.600 -0.000 0.000 1.079 48 K CA 0.161 56.448 56.287 -0.000 0.000 0.908 48 K CB 0.758 33.258 32.500 -0.000 0.000 1.142 48 K HN 0.543 nan 8.250 nan 0.000 0.613 49 A N 0.570 123.390 122.820 -0.000 0.000 1.957 49 A HA -0.390 3.930 4.320 0.000 0.000 0.224 49 A C 2.093 179.677 177.584 -0.001 0.000 1.287 49 A CA 2.592 54.628 52.037 -0.001 0.000 0.682 49 A CB -0.386 18.614 19.000 -0.001 0.000 0.833 49 A HN 0.609 nan 8.150 nan 0.000 0.482 50 E N 0.334 120.534 120.200 -0.001 0.000 1.983 50 E HA -0.234 4.116 4.350 0.000 0.000 0.208 50 E C 2.088 178.687 176.600 -0.000 0.000 1.006 50 E CA 1.877 58.277 56.400 -0.001 0.000 0.872 50 E CB -0.465 29.235 29.700 -0.000 0.000 0.806 50 E HN 0.691 nan 8.360 nan 0.000 0.510 51 E N 0.970 121.170 120.200 -0.000 0.000 2.187 51 E HA -0.300 4.050 4.350 0.000 0.000 0.199 51 E C 2.008 178.608 176.600 -0.000 0.000 1.004 51 E CA 1.366 57.766 56.400 -0.000 0.000 0.813 51 E CB -0.794 28.905 29.700 -0.000 0.000 0.736 51 E HN 0.322 nan 8.360 nan 0.000 0.468 52 A N 2.748 125.568 122.820 -0.000 0.000 1.852 52 A HA -0.203 4.117 4.320 0.000 0.000 0.217 52 A C 2.586 180.170 177.584 -0.001 0.000 1.215 52 A CA 2.096 54.133 52.037 -0.000 0.000 0.641 52 A CB -1.101 17.898 19.000 -0.001 0.000 0.838 52 A HN 0.270 nan 8.150 nan 0.000 0.450 53 L N -0.690 120.532 121.223 -0.001 0.000 2.081 53 L HA -0.299 4.041 4.340 0.000 0.000 0.212 53 L C 2.593 179.463 176.870 -0.001 0.000 1.080 53 L CA 2.137 56.976 54.840 -0.001 0.000 0.754 53 L CB -0.757 41.301 42.059 -0.001 0.000 0.893 53 L HN 0.459 nan 8.230 nan 0.000 0.433 54 K N 0.572 120.972 120.400 -0.001 0.000 2.034 54 K HA -0.220 4.100 4.320 0.000 0.000 0.214 54 K C 1.961 178.561 176.600 -0.000 0.000 1.051 54 K CA 1.864 58.151 56.287 -0.001 0.000 0.931 54 K CB -0.520 31.980 32.500 -0.000 0.000 0.715 54 K HN 0.266 nan 8.250 nan 0.000 0.446 55 I N 0.659 121.229 120.570 -0.000 0.000 2.099 55 I HA -0.324 3.846 4.170 0.000 0.000 0.239 55 I C 2.592 178.709 176.117 -0.000 0.000 1.066 55 I CA 0.936 62.236 61.300 -0.000 0.000 1.324 55 I CB -0.514 37.486 38.000 -0.000 0.000 1.037 55 I HN 0.140 nan 8.210 nan 0.000 0.401 56 M N 1.149 120.749 119.600 -0.001 0.000 2.294 56 M HA -0.337 4.143 4.480 0.000 0.000 0.249 56 M C 2.457 178.756 176.300 -0.001 0.000 1.068 56 M CA 2.218 57.517 55.300 -0.001 0.000 1.063 56 M CB -0.930 31.669 32.600 -0.001 0.000 1.315 56 M HN 0.237 nan 8.290 nan 0.000 0.417 57 R N -0.255 120.244 120.500 -0.001 0.000 2.092 57 R HA -0.152 4.188 4.340 0.000 0.000 0.226 57 R C 2.005 178.304 176.300 -0.001 0.000 1.140 57 R CA 1.572 57.671 56.100 -0.001 0.000 0.910 57 R CB -0.748 29.552 30.300 -0.001 0.000 0.822 57 R HN 0.301 nan 8.270 nan 0.000 0.433 58 K N 0.969 121.369 120.400 -0.000 0.000 2.127 58 K HA -0.262 4.058 4.320 0.000 0.000 0.212 58 K C 2.103 178.703 176.600 0.000 0.000 1.050 58 K CA 1.831 58.118 56.287 0.000 0.000 0.929 58 K CB -0.812 31.689 32.500 0.000 0.000 0.715 58 K HN 0.323 nan 8.250 nan 0.000 0.457 59 A N 1.547 124.367 122.820 -0.000 0.000 1.836 59 A HA -0.292 4.028 4.320 0.000 0.000 0.215 59 A C 2.242 179.825 177.584 -0.001 0.000 1.214 59 A CA 2.203 54.240 52.037 -0.000 0.000 0.636 59 A CB -0.995 18.005 19.000 -0.001 0.000 0.847 59 A HN 0.408 nan 8.150 nan 0.000 0.451 60 E N 0.009 120.208 120.200 -0.002 0.000 2.170 60 E HA -0.309 4.041 4.350 0.000 0.000 0.229 60 E C 2.177 178.774 176.600 -0.003 0.000 1.074 60 E CA 3.066 59.464 56.400 -0.004 0.000 0.930 60 E CB -0.469 29.228 29.700 -0.004 0.000 0.806 60 E HN 0.687 nan 8.360 nan 0.000 0.478 61 S N 0.331 116.030 115.700 -0.002 0.000 2.377 61 S HA -0.277 4.193 4.470 0.000 0.000 0.224 61 S C 2.141 176.741 174.600 -0.000 0.000 1.042 61 S CA 1.818 60.017 58.200 -0.001 0.000 1.086 61 S CB -1.052 62.148 63.200 -0.000 0.000 0.995 61 S HN 0.340 nan 8.310 nan 0.000 0.428 62 L N 1.270 122.494 121.223 0.001 0.000 1.997 62 L HA -0.181 4.159 4.340 0.000 0.000 0.216 62 L C 2.667 179.540 176.870 0.004 0.000 1.074 62 L CA 1.681 56.523 54.840 0.003 0.000 0.763 62 L CB -0.799 41.262 42.059 0.003 0.000 0.890 62 L HN 0.286 nan 8.230 nan 0.000 0.434 63 I N -0.331 120.240 120.570 0.002 0.000 2.087 63 I HA -0.393 3.777 4.170 0.000 0.000 0.240 63 I C 2.332 178.449 176.117 0.000 0.000 1.054 63 I CA 1.686 62.987 61.300 0.001 0.000 1.311 63 I CB -0.458 37.540 38.000 -0.003 0.000 1.024 63 I HN 0.385 nan 8.210 nan 0.000 0.402 64 D N 0.666 121.064 120.400 -0.005 0.000 2.104 64 D HA -0.168 4.472 4.640 0.000 0.000 0.194 64 D C 2.119 178.420 176.300 0.001 0.000 0.994 64 D CA 1.092 55.087 54.000 -0.009 0.000 0.830 64 D CB -0.192 40.600 40.800 -0.012 0.000 0.959 64 D HN 0.232 nan 8.370 nan 0.000 0.452 65 K N 1.336 121.739 120.400 0.006 0.000 2.032 65 K HA -0.199 4.121 4.320 0.000 0.000 0.218 65 K C 2.167 178.781 176.600 0.023 0.000 1.054 65 K CA 1.354 57.648 56.287 0.012 0.000 0.941 65 K CB -1.156 31.350 32.500 0.010 0.000 0.720 65 K HN 0.125 nan 8.250 nan 0.000 0.449 66 A N 1.661 124.496 122.820 0.024 0.000 1.869 66 A HA -0.221 4.099 4.320 0.000 0.000 0.218 66 A C 2.494 180.119 177.584 0.069 0.000 1.203 66 A CA 3.339 55.400 52.037 0.040 0.000 0.638 66 A CB -1.156 17.864 19.000 0.033 0.000 0.831 66 A HN 0.398 nan 8.150 nan 0.000 0.450 67 A N -0.103 122.742 122.820 0.040 0.000 1.916 67 A HA -0.372 3.948 4.320 0.000 0.000 0.224 67 A C 2.012 179.641 177.584 0.075 0.000 1.366 67 A CA 2.619 54.661 52.037 0.008 0.000 0.692 67 A CB -0.879 18.088 19.000 -0.055 0.000 0.841 67 A HN 0.602 nan 8.150 nan 0.000 0.480 68 K N -0.744 119.692 120.400 0.060 0.000 2.200 68 K HA -0.218 4.102 4.320 0.000 0.000 0.232 68 K C 1.594 178.303 176.600 0.181 0.000 0.841 68 K CA 1.372 57.712 56.287 0.089 0.000 1.002 68 K CB -1.611 30.919 32.500 0.051 0.000 0.576 68 K HN 0.560 nan 8.250 nan 0.000 0.748 69 G N 0.447 109.311 108.800 0.107 0.000 2.379 69 G HA2 -0.084 3.876 3.960 0.000 0.000 0.287 69 G HA3 -0.084 3.876 3.960 0.000 0.000 0.287 69 G C 0.418 175.317 174.900 -0.000 0.000 1.422 69 G CA 0.517 45.650 45.100 0.056 0.000 1.081 69 G HN 0.494 nan 8.290 nan 0.000 0.569 70 S N -0.935 114.697 115.700 -0.114 0.000 2.699 70 S HA 0.252 4.722 4.470 0.000 0.000 0.251 70 S C 1.068 175.603 174.600 -0.109 0.000 1.179 70 S CA 0.444 58.497 58.200 -0.245 0.000 1.200 70 S CB -0.569 62.503 63.200 -0.213 0.000 0.848 70 S HN 0.798 nan 8.310 nan 0.000 0.472 71 T N 0.021 114.571 114.554 -0.007 0.000 2.757 71 T HA 0.390 4.740 4.350 0.000 0.000 0.179 71 T C 0.753 175.494 174.700 0.070 0.000 0.705 71 T CA -0.645 61.468 62.100 0.022 0.000 1.952 71 T CB -0.546 68.341 68.868 0.032 0.000 2.670 71 T HN 0.368 nan 8.240 nan 0.000 0.404 72 L N 1.685 122.962 121.223 0.090 0.000 2.482 72 L HA 0.329 4.669 4.340 0.000 0.000 0.273 72 L C 0.328 177.324 176.870 0.210 0.000 1.228 72 L CA 0.275 55.172 54.840 0.096 0.000 0.827 72 L CB 0.579 42.671 42.059 0.055 0.000 1.099 72 L HN 0.699 nan 8.230 nan 0.000 0.494 73 H N 0.634 119.702 119.070 -0.004 0.000 3.868 73 H HA 0.275 4.831 4.556 0.000 0.000 0.349 73 H C -0.283 175.043 175.328 -0.003 0.000 1.536 73 H CA -0.367 55.679 56.048 -0.003 0.000 1.130 73 H CB 0.520 30.280 29.762 -0.004 0.000 1.578 73 H HN 0.407 nan 8.280 nan 0.000 0.809 74 K N 0.378 120.729 120.400 -0.083 0.000 2.470 74 K HA -0.242 4.078 4.320 0.000 0.000 0.104 74 K C 0.975 177.521 176.600 -0.091 0.000 1.194 74 K CA 1.792 58.039 56.287 -0.067 0.000 0.725 74 K CB -1.410 31.108 32.500 0.029 0.000 0.445 74 K HN 0.884 nan 8.250 nan 0.000 1.067 75 N N 1.361 120.038 118.700 -0.039 0.000 2.571 75 N HA 0.011 4.751 4.740 0.000 0.000 0.189 75 N C 1.353 176.849 175.510 -0.024 0.000 1.154 75 N CA 0.960 53.990 53.050 -0.033 0.000 0.907 75 N CB -0.196 38.281 38.487 -0.017 0.000 0.977 75 N HN 0.466 nan 8.380 nan 0.000 0.449 76 A N 1.958 124.767 122.820 -0.017 0.000 1.829 76 A HA 0.027 4.347 4.320 0.000 0.000 0.216 76 A C 2.554 180.131 177.584 -0.012 0.000 1.207 76 A CA 2.269 54.306 52.037 -0.002 0.000 0.622 76 A CB -1.396 17.618 19.000 0.023 0.000 0.846 76 A HN 0.372 nan 8.150 nan 0.000 0.447 77 A N -0.347 122.459 122.820 -0.024 0.000 1.985 77 A HA -0.093 4.227 4.320 0.000 0.000 0.223 77 A C 2.469 180.039 177.584 -0.023 0.000 1.189 77 A CA 3.087 55.109 52.037 -0.026 0.000 0.658 77 A CB -1.331 17.640 19.000 -0.049 0.000 0.820 77 A HN 1.353 nan 8.150 nan 0.000 0.464 78 A N 0.307 123.109 122.820 -0.029 0.000 1.836 78 A HA -0.235 4.085 4.320 0.000 0.000 0.215 78 A C 2.194 179.770 177.584 -0.014 0.000 1.214 78 A CA 2.080 54.103 52.037 -0.023 0.000 0.636 78 A CB -0.733 18.252 19.000 -0.025 0.000 0.847 78 A HN 0.608 nan 8.150 nan 0.000 0.451 79 R N -0.798 119.696 120.500 -0.011 0.000 2.162 79 R HA -0.252 4.088 4.340 0.000 0.000 0.245 79 R C 2.044 178.341 176.300 -0.006 0.000 1.129 79 R CA 1.663 57.759 56.100 -0.006 0.000 0.940 79 R CB -1.101 29.197 30.300 -0.003 0.000 0.875 79 R HN 0.429 nan 8.270 nan 0.000 0.437 80 R N 1.314 121.811 120.500 -0.005 0.000 2.168 80 R HA -0.169 4.171 4.340 0.000 0.000 0.242 80 R C 2.291 178.588 176.300 -0.005 0.000 1.123 80 R CA 2.008 58.105 56.100 -0.004 0.000 0.928 80 R CB -0.723 29.575 30.300 -0.003 0.000 0.873 80 R HN 0.451 nan 8.270 nan 0.000 0.434 81 K N 0.290 120.685 120.400 -0.007 0.000 1.987 81 K HA -0.190 4.130 4.320 0.000 0.000 0.216 81 K C 2.101 178.697 176.600 -0.006 0.000 1.051 81 K CA 1.899 58.182 56.287 -0.007 0.000 0.942 81 K CB -0.538 31.956 32.500 -0.010 0.000 0.722 81 K HN 0.262 nan 8.250 nan 0.000 0.444 82 S N 1.050 116.746 115.700 -0.007 0.000 2.433 82 S HA -0.345 4.125 4.470 0.000 0.000 0.276 82 S C 1.992 176.590 174.600 -0.004 0.000 1.122 82 S CA 2.257 60.453 58.200 -0.006 0.000 1.277 82 S CB -0.380 62.817 63.200 -0.006 0.000 1.198 82 S HN 0.301 nan 8.310 nan 0.000 0.440 83 R N 0.353 120.851 120.500 -0.003 0.000 2.096 83 R HA -0.050 4.290 4.340 0.000 0.000 0.229 83 R C 2.465 178.764 176.300 -0.002 0.000 1.134 83 R CA 1.595 57.694 56.100 -0.002 0.000 0.917 83 R CB -0.938 29.361 30.300 -0.002 0.000 0.832 83 R HN 0.433 nan 8.270 nan 0.000 0.430 84 L N 1.661 122.883 121.223 -0.002 0.000 2.026 84 L HA -0.324 4.016 4.340 0.000 0.000 0.231 84 L C 2.368 179.237 176.870 -0.002 0.000 1.095 84 L CA 2.381 57.220 54.840 -0.002 0.000 0.810 84 L CB -0.941 41.117 42.059 -0.002 0.000 0.909 84 L HN 0.417 nan 8.230 nan 0.000 0.444 85 M N -0.681 118.917 119.600 -0.003 0.000 2.156 85 M HA -0.145 4.335 4.480 0.000 0.000 0.264 85 M C 2.185 178.484 176.300 -0.003 0.000 1.067 85 M CA 1.706 57.005 55.300 -0.003 0.000 1.131 85 M CB -1.049 31.549 32.600 -0.004 0.000 1.368 85 M HN 0.256 nan 8.290 nan 0.000 0.416 86 R N 1.411 121.909 120.500 -0.003 0.000 2.096 86 R HA -0.149 4.191 4.340 0.000 0.000 0.240 86 R C 2.066 178.365 176.300 -0.002 0.000 1.139 86 R CA 1.844 57.943 56.100 -0.002 0.000 0.952 86 R CB -0.753 29.546 30.300 -0.002 0.000 0.854 86 R HN 0.223 nan 8.270 nan 0.000 0.436 87 K N 1.094 121.493 120.400 -0.002 0.000 1.978 87 K HA -0.088 4.232 4.320 0.000 0.000 0.214 87 K C 2.129 178.729 176.600 -0.001 0.000 1.049 87 K CA 1.866 58.152 56.287 -0.001 0.000 0.939 87 K CB -0.603 31.897 32.500 -0.001 0.000 0.721 87 K HN 0.099 nan 8.250 nan 0.000 0.441 88 V N 1.177 121.090 119.914 -0.001 0.000 2.243 88 V HA -0.427 3.693 4.120 0.000 0.000 0.258 88 V C 2.531 178.625 176.094 -0.001 0.000 1.073 88 V CA 2.668 64.967 62.300 -0.001 0.000 1.069 88 V CB -0.691 31.131 31.823 -0.002 0.000 0.681 88 V HN 0.448 nan 8.190 nan 0.000 0.457 89 R N -0.771 119.728 120.500 -0.001 0.000 2.082 89 R HA -0.264 4.076 4.340 0.000 0.000 0.234 89 R C 2.456 178.756 176.300 -0.001 0.000 1.136 89 R CA 2.297 58.396 56.100 -0.001 0.000 0.935 89 R CB -0.417 29.882 30.300 -0.002 0.000 0.842 89 R HN 0.537 nan 8.270 nan 0.000 0.430 90 Q N 0.460 120.260 119.800 -0.001 0.000 2.045 90 Q HA -0.255 4.085 4.340 0.000 0.000 0.215 90 Q C 2.079 178.078 176.000 -0.001 0.000 1.026 90 Q CA 2.901 58.703 55.803 -0.001 0.000 0.885 90 Q CB -0.583 28.154 28.738 -0.001 0.000 0.984 90 Q HN 0.469 nan 8.270 nan 0.000 0.414 91 L N -0.752 120.470 121.223 -0.001 0.000 1.970 91 L HA -0.155 4.185 4.340 0.000 0.000 0.212 91 L C 1.324 178.194 176.870 -0.001 0.000 1.071 91 L CA 0.891 55.731 54.840 -0.001 0.000 0.751 91 L CB -0.992 41.067 42.059 -0.001 0.000 0.889 91 L HN 0.159 nan 8.230 nan 0.000 0.432 92 L N 1.838 123.060 121.223 -0.001 0.000 2.983 92 L HA -0.002 4.338 4.340 0.000 0.000 0.244 92 L C -0.054 176.816 176.870 -0.001 0.000 1.465 92 L CA 0.723 55.563 54.840 -0.001 0.000 1.147 92 L CB -0.851 41.207 42.059 -0.001 0.000 1.442 92 L HN 0.395 nan 8.230 nan 0.000 0.452 93 E N 0.276 120.476 120.200 -0.001 0.000 3.686 93 E HA 0.116 4.466 4.350 0.000 0.000 0.219 93 E C 0.353 176.952 176.600 -0.001 0.000 1.076 93 E CA 0.014 56.413 56.400 -0.001 0.000 1.439 93 E CB 0.646 30.345 29.700 -0.001 0.000 1.193 93 E HN 0.449 nan 8.360 nan 0.000 0.382 94 A N 0.674 123.493 122.820 -0.001 0.000 2.390 94 A HA 0.674 4.994 4.320 0.000 0.000 0.232 94 A C 1.018 178.602 177.584 -0.000 0.000 1.233 94 A CA 0.568 52.605 52.037 -0.000 0.000 0.907 94 A CB 0.456 19.455 19.000 -0.000 0.000 0.967 94 A HN 0.650 nan 8.150 nan 0.000 0.512 95 A N -1.459 121.360 122.820 -0.000 0.000 4.798 95 A HA 0.389 4.709 4.320 0.000 0.000 0.167 95 A C 0.436 178.020 177.584 -0.000 0.000 1.130 95 A CA 0.332 52.368 52.037 -0.000 0.000 0.944 95 A CB -1.403 17.596 19.000 -0.000 0.000 0.813 95 A HN 1.980 nan 8.150 nan 0.000 0.483 96 G N -0.126 108.674 108.800 -0.001 0.000 3.148 96 G HA2 0.765 4.725 3.960 0.000 0.000 0.300 96 G HA3 0.765 4.725 3.960 0.000 0.000 0.300 96 G C 0.248 175.148 174.900 -0.001 0.000 2.403 96 G CA 1.084 46.183 45.100 -0.001 0.000 0.763 96 G HN 2.266 nan 8.290 nan 0.000 0.371 97 A N 3.577 126.396 122.820 -0.001 0.000 2.415 97 A HA 0.160 4.480 4.320 0.000 0.000 0.290 97 A C -1.129 176.454 177.584 -0.001 0.000 0.912 97 A CA 0.521 52.557 52.037 -0.001 0.000 1.181 97 A CB -0.041 18.959 19.000 -0.001 0.000 0.728 97 A HN 0.539 nan 8.150 nan 0.000 0.348 98 P HA 0.133 nan 4.420 nan 0.000 0.252 98 P C 1.057 178.356 177.300 -0.001 0.000 1.694 98 P CA -0.091 63.008 63.100 -0.001 0.000 1.163 98 P CB -0.167 31.532 31.700 -0.001 0.000 1.934 99 L N 3.346 124.568 121.223 -0.001 0.000 2.164 99 L HA -0.208 4.132 4.340 0.000 0.000 0.248 99 L C 1.865 178.734 176.870 -0.001 0.000 1.085 99 L CA 1.458 56.298 54.840 -0.001 0.000 0.859 99 L CB -1.378 40.681 42.059 -0.001 0.000 0.932 99 L HN 0.251 nan 8.230 nan 0.000 0.427 100 I N -0.429 120.140 120.570 -0.001 0.000 2.280 100 I HA 0.183 4.353 4.170 0.000 0.000 0.287 100 I C 1.132 177.248 176.117 -0.001 0.000 1.121 100 I CA -0.145 61.155 61.300 -0.001 0.000 1.798 100 I CB -0.515 37.485 38.000 -0.001 0.000 1.489 100 I HN 0.353 nan 8.210 nan 0.000 0.805 101 G N 3.586 112.385 108.800 -0.001 0.000 3.327 101 G HA2 0.085 4.045 3.960 0.000 0.000 0.218 101 G HA3 0.085 4.045 3.960 0.000 0.000 0.218 101 G C 1.125 176.023 174.900 -0.002 0.000 1.261 101 G CA 0.283 45.382 45.100 -0.002 0.000 1.438 101 G HN 0.780 nan 8.290 nan 0.000 0.530 102 G N 1.373 110.172 108.800 -0.002 0.000 2.955 102 G HA2 -0.140 3.820 3.960 0.000 0.000 0.210 102 G HA3 -0.140 3.820 3.960 0.000 0.000 0.210 102 G C 1.664 176.563 174.900 -0.002 0.000 1.364 102 G CA 0.842 45.941 45.100 -0.002 0.000 0.788 102 G HN 0.727 nan 8.290 nan 0.000 0.715 103 G N -0.713 108.085 108.800 -0.003 0.000 3.158 103 G HA2 0.282 4.242 3.960 0.000 0.000 0.204 103 G HA3 0.282 4.242 3.960 0.000 0.000 0.204 103 G C -0.221 174.677 174.900 -0.003 0.000 1.226 103 G CA 0.091 45.189 45.100 -0.003 0.000 1.039 103 G HN 0.316 nan 8.290 nan 0.000 0.496 104 L N 0.526 121.748 121.223 -0.003 0.000 2.666 104 L HA 0.214 4.554 4.340 0.000 0.000 0.258 104 L C 0.758 177.626 176.870 -0.003 0.000 0.991 104 L CA -0.360 54.478 54.840 -0.003 0.000 0.916 104 L CB 1.301 43.358 42.059 -0.003 0.000 1.199 104 L HN 0.203 nan 8.230 nan 0.000 0.439 105 S N 2.108 117.806 115.700 -0.003 0.000 3.270 105 S HA 0.394 4.864 4.470 0.000 0.000 0.267 105 S C 0.979 175.578 174.600 -0.002 0.000 1.515 105 S CA 0.193 58.392 58.200 -0.003 0.000 1.108 105 S CB 0.203 63.401 63.200 -0.003 0.000 0.830 105 S HN 0.775 nan 8.310 nan 0.000 0.491 106 A N 0.000 122.819 122.820 -0.002 0.000 2.254 106 A HA 0.000 4.320 4.320 0.000 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 106 A CB 0.000 18.999 19.000 -0.002 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486