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 1n33_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 0.000 176.303 176.300 0.006 0.000 0.893 8 R CA 0.000 56.103 56.100 0.004 0.000 0.921 8 R CB 0.000 30.303 30.300 0.005 0.000 0.687 9 N N 0.970 119.675 118.700 0.007 0.000 2.498 9 N HA -0.151 4.589 4.740 -0.000 0.000 0.297 9 N C -1.276 174.239 175.510 0.009 0.000 1.338 9 N CA 0.438 53.494 53.050 0.009 0.000 0.681 9 N CB -0.105 38.387 38.487 0.008 0.000 0.952 9 N HN 0.377 nan 8.380 nan 0.000 0.524 10 L N 2.540 123.769 121.223 0.010 0.000 2.657 10 L HA 0.143 4.483 4.340 -0.000 0.000 0.239 10 L C 1.364 178.242 176.870 0.013 0.000 1.215 10 L CA 0.273 55.119 54.840 0.010 0.000 1.161 10 L CB -0.645 41.419 42.059 0.008 0.000 1.436 10 L HN 0.464 nan 8.230 nan 0.000 0.414 11 S N 2.405 118.112 115.700 0.012 0.000 2.599 11 S HA -0.304 4.166 4.470 -0.000 0.000 0.313 11 S C 1.274 175.884 174.600 0.016 0.000 1.242 11 S CA 1.913 60.120 58.200 0.013 0.000 1.093 11 S CB -0.282 62.923 63.200 0.009 0.000 0.873 11 S HN 0.768 nan 8.310 nan 0.000 0.476 12 A N 0.065 122.895 122.820 0.017 0.000 3.157 12 A HA 0.546 4.866 4.320 -0.000 0.000 0.276 12 A C 0.661 178.264 177.584 0.031 0.000 1.524 12 A CA -0.322 51.728 52.037 0.021 0.000 1.236 12 A CB -0.188 18.822 19.000 0.016 0.000 1.173 12 A HN 0.269 nan 8.150 nan 0.000 0.595 13 L N 0.273 121.520 121.223 0.040 0.000 2.515 13 L HA 0.187 4.527 4.340 -0.000 0.000 0.223 13 L C 2.179 179.096 176.870 0.077 0.000 1.079 13 L CA 1.010 55.891 54.840 0.068 0.000 0.857 13 L CB -0.551 41.546 42.059 0.064 0.000 1.050 13 L HN 0.654 nan 8.230 nan 0.000 0.476 14 K N 0.212 120.638 120.400 0.044 0.000 2.144 14 K HA -0.255 4.065 4.320 -0.000 0.000 0.209 14 K C 2.258 178.883 176.600 0.042 0.000 1.047 14 K CA 1.424 57.729 56.287 0.030 0.000 0.927 14 K CB 0.058 32.569 32.500 0.020 0.000 0.716 14 K HN 0.107 nan 8.250 nan 0.000 0.454 15 R N -0.045 120.488 120.500 0.056 0.000 2.083 15 R HA -0.163 4.177 4.340 -0.000 0.000 0.237 15 R C 2.312 178.678 176.300 0.110 0.000 1.137 15 R CA 1.889 58.027 56.100 0.063 0.000 0.951 15 R CB -0.973 29.358 30.300 0.051 0.000 0.851 15 R HN 0.613 nan 8.270 nan 0.000 0.434 16 H N 0.317 119.389 119.070 0.002 0.000 2.270 16 H HA -0.110 4.446 4.556 0.000 0.000 0.299 16 H C 2.327 177.656 175.328 0.002 0.000 1.077 16 H CA 1.714 57.764 56.048 0.002 0.000 1.294 16 H CB 0.090 29.853 29.762 0.002 0.000 1.371 16 H HN 0.054 nan 8.280 nan 0.000 0.491 17 R N 0.493 120.975 120.500 -0.028 0.000 2.162 17 R HA -0.288 4.052 4.340 -0.000 0.000 0.245 17 R C 2.540 178.800 176.300 -0.066 0.000 1.129 17 R CA 2.540 58.574 56.100 -0.109 0.000 0.940 17 R CB -0.329 29.946 30.300 -0.042 0.000 0.875 17 R HN 0.519 nan 8.270 nan 0.000 0.437 18 Q N -0.523 119.270 119.800 -0.010 0.000 2.084 18 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 18 Q C 2.246 178.250 176.000 0.006 0.000 0.978 18 Q CA 1.983 57.785 55.803 -0.001 0.000 0.844 18 Q CB -0.118 28.629 28.738 0.015 0.000 0.898 18 Q HN 0.312 nan 8.270 nan 0.000 0.426 19 S N 0.174 115.896 115.700 0.036 0.000 2.380 19 S HA -0.209 4.261 4.470 -0.000 0.000 0.229 19 S C 1.780 176.399 174.600 0.032 0.000 1.050 19 S CA 1.579 59.816 58.200 0.061 0.000 1.100 19 S CB -0.392 62.902 63.200 0.156 0.000 0.984 19 S HN 0.367 nan 8.310 nan 0.000 0.434 20 L N 0.726 121.946 121.223 -0.006 0.000 2.046 20 L HA -0.115 4.225 4.340 -0.000 0.000 0.208 20 L C 2.521 179.376 176.870 -0.025 0.000 1.077 20 L CA 1.434 56.257 54.840 -0.028 0.000 0.747 20 L CB -0.768 41.231 42.059 -0.100 0.000 0.896 20 L HN 0.264 nan 8.230 nan 0.000 0.432 21 K N 0.409 120.789 120.400 -0.033 0.000 2.113 21 K HA -0.191 4.129 4.320 -0.000 0.000 0.208 21 K C 2.320 178.912 176.600 -0.012 0.000 1.047 21 K CA 1.501 57.773 56.287 -0.024 0.000 0.928 21 K CB -0.173 32.313 32.500 -0.023 0.000 0.716 21 K HN 0.313 nan 8.250 nan 0.000 0.446 22 R N 0.351 120.848 120.500 -0.004 0.000 2.055 22 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 22 R C 2.424 178.724 176.300 0.000 0.000 1.135 22 R CA 0.773 56.873 56.100 -0.000 0.000 0.959 22 R CB -0.202 30.102 30.300 0.007 0.000 0.854 22 R HN 0.107 nan 8.270 nan 0.000 0.431 23 R N 0.856 121.360 120.500 0.007 0.000 2.159 23 R HA -0.245 4.095 4.340 -0.000 0.000 0.252 23 R C 2.152 178.453 176.300 0.001 0.000 1.144 23 R CA 1.846 57.951 56.100 0.009 0.000 0.961 23 R CB -0.442 29.867 30.300 0.016 0.000 0.877 23 R HN 0.138 nan 8.270 nan 0.000 0.444 24 L N 0.814 122.035 121.223 -0.003 0.000 1.994 24 L HA -0.158 4.182 4.340 -0.000 0.000 0.208 24 L C 2.664 179.530 176.870 -0.008 0.000 1.071 24 L CA 1.907 56.743 54.840 -0.006 0.000 0.745 24 L CB -0.461 41.592 42.059 -0.010 0.000 0.892 24 L HN 0.126 nan 8.230 nan 0.000 0.431 25 R N -0.734 119.761 120.500 -0.009 0.000 2.159 25 R HA -0.176 4.164 4.340 -0.000 0.000 0.237 25 R C 2.012 178.304 176.300 -0.014 0.000 1.131 25 R CA 1.484 57.577 56.100 -0.012 0.000 0.982 25 R CB -0.197 30.095 30.300 -0.013 0.000 0.868 25 R HN 0.504 nan 8.270 nan 0.000 0.453 26 N N 0.754 119.448 118.700 -0.011 0.000 2.124 26 N HA -0.175 4.565 4.740 -0.000 0.000 0.189 26 N C 1.445 176.949 175.510 -0.010 0.000 1.050 26 N CA 1.273 54.315 53.050 -0.013 0.000 0.848 26 N CB -0.342 38.140 38.487 -0.008 0.000 1.027 26 N HN 0.191 nan 8.380 nan 0.000 0.435 27 K N 1.212 121.609 120.400 -0.005 0.000 2.117 27 K HA -0.270 4.050 4.320 -0.000 0.000 0.215 27 K C 1.881 178.478 176.600 -0.006 0.000 1.053 27 K CA 1.850 58.135 56.287 -0.003 0.000 0.935 27 K CB -0.210 32.290 32.500 -0.001 0.000 0.719 27 K HN 0.159 nan 8.250 nan 0.000 0.460 28 A N 1.488 124.304 122.820 -0.007 0.000 1.836 28 A HA -0.268 4.052 4.320 -0.000 0.000 0.215 28 A C 1.934 179.512 177.584 -0.010 0.000 1.214 28 A CA 2.416 54.448 52.037 -0.008 0.000 0.636 28 A CB -0.787 18.207 19.000 -0.010 0.000 0.847 28 A HN 0.456 nan 8.150 nan 0.000 0.451 29 K N -0.303 120.089 120.400 -0.014 0.000 2.107 29 K HA -0.259 4.061 4.320 -0.000 0.000 0.211 29 K C 2.165 178.758 176.600 -0.013 0.000 1.049 29 K CA 2.030 58.307 56.287 -0.016 0.000 0.927 29 K CB -0.290 32.195 32.500 -0.024 0.000 0.714 29 K HN 0.485 nan 8.250 nan 0.000 0.452 30 K N 0.592 120.986 120.400 -0.011 0.000 1.967 30 K HA -0.075 4.245 4.320 -0.000 0.000 0.212 30 K C 2.394 178.991 176.600 -0.005 0.000 1.044 30 K CA 1.611 57.893 56.287 -0.007 0.000 0.942 30 K CB -0.202 32.295 32.500 -0.005 0.000 0.726 30 K HN 0.008 nan 8.250 nan 0.000 0.440 31 S N 1.205 116.902 115.700 -0.004 0.000 2.399 31 S HA -0.303 4.167 4.470 -0.000 0.000 0.235 31 S C 2.086 176.684 174.600 -0.004 0.000 1.063 31 S CA 1.658 59.856 58.200 -0.003 0.000 1.070 31 S CB -0.523 62.675 63.200 -0.003 0.000 0.904 31 S HN 0.493 nan 8.310 nan 0.000 0.456 32 A N 1.452 124.269 122.820 -0.005 0.000 1.858 32 A HA -0.083 4.237 4.320 -0.000 0.000 0.216 32 A C 2.115 179.696 177.584 -0.005 0.000 1.190 32 A CA 1.559 53.593 52.037 -0.005 0.000 0.617 32 A CB -0.804 18.192 19.000 -0.007 0.000 0.827 32 A HN 0.498 nan 8.150 nan 0.000 0.443 33 I N -0.313 120.254 120.570 -0.005 0.000 2.118 33 I HA -0.343 3.827 4.170 -0.000 0.000 0.241 33 I C 2.506 178.622 176.117 -0.002 0.000 1.070 33 I CA 1.943 63.241 61.300 -0.004 0.000 1.327 33 I CB -0.510 37.487 38.000 -0.005 0.000 1.034 33 I HN 0.342 nan 8.210 nan 0.000 0.405 34 K N 0.573 120.971 120.400 -0.002 0.000 1.977 34 K HA -0.185 4.135 4.320 -0.000 0.000 0.218 34 K C 2.074 178.673 176.600 -0.001 0.000 1.051 34 K CA 2.294 58.581 56.287 -0.001 0.000 0.953 34 K CB -0.802 31.698 32.500 -0.000 0.000 0.727 34 K HN 0.244 nan 8.250 nan 0.000 0.445 35 T N 2.271 116.824 114.554 -0.001 0.000 2.714 35 T HA -0.197 4.153 4.350 -0.000 0.000 0.268 35 T C 1.868 176.568 174.700 -0.001 0.000 1.036 35 T CA 1.363 63.462 62.100 -0.001 0.000 1.148 35 T CB -0.261 68.606 68.868 -0.002 0.000 0.856 35 T HN 0.135 nan 8.240 nan 0.000 0.462 36 L N 0.243 121.465 121.223 -0.002 0.000 2.007 36 L HA -0.086 4.254 4.340 -0.000 0.000 0.205 36 L C 2.899 179.768 176.870 -0.001 0.000 1.073 36 L CA 1.072 55.911 54.840 -0.001 0.000 0.744 36 L CB -0.688 41.369 42.059 -0.002 0.000 0.898 36 L HN 0.213 nan 8.230 nan 0.000 0.435 37 S N 0.158 115.858 115.700 -0.001 0.000 2.389 37 S HA -0.310 4.160 4.470 -0.000 0.000 0.229 37 S C 1.846 176.446 174.600 0.000 0.000 1.048 37 S CA 1.881 60.081 58.200 0.000 0.000 1.117 37 S CB -0.368 62.832 63.200 0.000 0.000 1.020 37 S HN 0.320 nan 8.310 nan 0.000 0.430 38 K N 0.982 121.382 120.400 0.000 0.000 2.015 38 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 38 K C 2.298 178.898 176.600 0.000 0.000 1.052 38 K CA 1.609 57.896 56.287 0.000 0.000 0.937 38 K CB -0.314 32.186 32.500 0.000 0.000 0.719 38 K HN 0.266 nan 8.250 nan 0.000 0.446 39 K N 0.693 121.093 120.400 -0.000 0.000 2.015 39 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 39 K C 2.222 178.822 176.600 -0.000 0.000 1.052 39 K CA 1.706 57.993 56.287 -0.000 0.000 0.937 39 K CB -0.294 32.205 32.500 -0.001 0.000 0.719 39 K HN 0.227 nan 8.250 nan 0.000 0.446 40 A N 1.369 124.189 122.820 -0.000 0.000 1.971 40 A HA -0.233 4.087 4.320 -0.000 0.000 0.222 40 A C 1.986 179.570 177.584 0.000 0.000 1.182 40 A CA 1.925 53.962 52.037 0.000 0.000 0.649 40 A CB -0.636 18.364 19.000 0.000 0.000 0.818 40 A HN 0.333 nan 8.150 nan 0.000 0.458 41 I N -0.670 119.900 120.570 0.000 0.000 2.110 41 I HA -0.199 3.971 4.170 -0.000 0.000 0.236 41 I C 2.559 178.676 176.117 0.000 0.000 1.068 41 I CA 1.264 62.564 61.300 0.001 0.000 1.333 41 I CB -1.847 36.154 38.000 0.001 0.000 1.054 41 I HN 0.344 nan 8.210 nan 0.000 0.402 42 Q N 0.722 120.522 119.800 0.000 0.000 2.197 42 Q HA -0.208 4.132 4.340 -0.000 0.000 0.211 42 Q C 2.353 178.353 176.000 0.000 0.000 0.993 42 Q CA 1.512 57.315 55.803 0.000 0.000 0.883 42 Q CB -0.563 28.176 28.738 0.000 0.000 0.916 42 Q HN 0.563 nan 8.270 nan 0.000 0.418 43 L N -0.796 120.427 121.223 0.000 0.000 2.027 43 L HA -0.146 4.194 4.340 -0.000 0.000 0.206 43 L C 2.443 179.313 176.870 0.000 0.000 1.074 43 L CA 1.286 56.126 54.840 0.000 0.000 0.745 43 L CB -0.912 41.147 42.059 0.000 0.000 0.898 43 L HN 0.133 nan 8.230 nan 0.000 0.433 44 A N -0.644 122.176 122.820 0.000 0.000 1.841 44 A HA -0.237 4.083 4.320 -0.000 0.000 0.214 44 A C 2.238 179.823 177.584 0.000 0.000 1.195 44 A CA 1.342 53.379 52.037 0.000 0.000 0.611 44 A CB -0.713 18.287 19.000 0.001 0.000 0.835 44 A HN 0.381 nan 8.150 nan 0.000 0.443 45 Q N 0.108 119.908 119.800 0.000 0.000 2.045 45 Q HA -0.297 4.043 4.340 -0.000 0.000 0.215 45 Q C 1.913 177.913 176.000 0.000 0.000 1.026 45 Q CA 2.721 58.525 55.803 0.000 0.000 0.885 45 Q CB -0.549 28.189 28.738 0.000 0.000 0.984 45 Q HN 0.804 nan 8.270 nan 0.000 0.414 46 E N -2.095 118.105 120.200 0.000 0.000 2.028 46 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 46 E C 1.332 177.932 176.600 0.000 0.000 0.988 46 E CA 0.983 57.383 56.400 0.000 0.000 0.799 46 E CB 0.024 29.724 29.700 0.000 0.000 0.755 46 E HN 0.652 nan 8.360 nan 0.000 0.447 47 G N 0.403 109.204 108.800 0.000 0.000 3.246 47 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.218 47 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.218 47 G C -0.183 174.717 174.900 0.000 0.000 0.978 47 G CA -0.542 44.559 45.100 0.000 0.000 0.825 47 G HN -0.017 nan 8.290 nan 0.000 0.546 48 K N 1.971 122.371 120.400 0.000 0.000 2.160 48 K HA 0.413 4.733 4.320 -0.000 0.000 0.263 48 K C 1.567 178.167 176.600 0.000 0.000 1.120 48 K CA 0.202 56.489 56.287 0.000 0.000 1.115 48 K CB 0.994 33.494 32.500 0.000 0.000 0.971 48 K HN 0.383 nan 8.250 nan 0.000 0.400 49 A N 3.470 126.290 122.820 0.000 0.000 1.826 49 A HA -0.196 4.124 4.320 -0.000 0.000 0.214 49 A C 2.104 179.688 177.584 0.000 0.000 1.212 49 A CA 1.279 53.316 52.037 0.000 0.000 0.605 49 A CB -0.358 18.643 19.000 0.000 0.000 0.861 49 A HN 0.840 nan 8.150 nan 0.000 0.447 50 E N -0.592 119.608 120.200 0.000 0.000 2.086 50 E HA -0.325 4.025 4.350 -0.000 0.000 0.200 50 E C 1.971 178.571 176.600 0.000 0.000 1.012 50 E CA 1.918 58.318 56.400 0.000 0.000 0.812 50 E CB -0.132 29.568 29.700 0.000 0.000 0.743 50 E HN 0.566 nan 8.360 nan 0.000 0.453 51 E N 0.106 120.306 120.200 -0.000 0.000 2.051 51 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 51 E C 1.784 178.384 176.600 -0.000 0.000 0.991 51 E CA 1.480 57.880 56.400 -0.000 0.000 0.799 51 E CB -0.398 29.302 29.700 -0.000 0.000 0.748 51 E HN 0.370 nan 8.360 nan 0.000 0.449 52 A N 0.491 123.311 122.820 0.000 0.000 1.883 52 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 52 A C 2.297 179.881 177.584 0.000 0.000 1.186 52 A CA 1.702 53.739 52.037 0.000 0.000 0.624 52 A CB -0.928 18.072 19.000 0.000 0.000 0.822 52 A HN 0.308 nan 8.150 nan 0.000 0.444 53 L N -0.642 120.581 121.223 0.000 0.000 1.956 53 L HA -0.272 4.068 4.340 -0.000 0.000 0.216 53 L C 2.623 179.493 176.870 0.000 0.000 1.073 53 L CA 1.798 56.639 54.840 0.000 0.000 0.762 53 L CB -0.632 41.427 42.059 0.000 0.000 0.889 53 L HN 0.225 nan 8.230 nan 0.000 0.433 54 K N 0.270 120.670 120.400 -0.000 0.000 2.117 54 K HA -0.247 4.073 4.320 -0.000 0.000 0.215 54 K C 1.943 178.543 176.600 -0.000 0.000 1.053 54 K CA 1.984 58.271 56.287 -0.000 0.000 0.935 54 K CB -0.900 31.600 32.500 -0.000 0.000 0.719 54 K HN 0.402 nan 8.250 nan 0.000 0.460 55 I N 0.640 121.210 120.570 -0.000 0.000 2.233 55 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 55 I C 2.668 178.785 176.117 -0.000 0.000 1.093 55 I CA 0.686 61.986 61.300 -0.001 0.000 1.380 55 I CB -0.301 37.699 38.000 -0.001 0.000 1.067 55 I HN 0.175 nan 8.210 nan 0.000 0.413 56 M N 1.385 120.985 119.600 -0.000 0.000 2.192 56 M HA -0.267 4.213 4.480 -0.000 0.000 0.259 56 M C 2.404 178.704 176.300 0.000 0.000 1.071 56 M CA 2.000 57.300 55.300 0.000 0.000 1.082 56 M CB -0.398 32.203 32.600 0.001 0.000 1.373 56 M HN 0.210 nan 8.290 nan 0.000 0.408 57 R N -0.007 120.493 120.500 0.000 0.000 2.075 57 R HA -0.157 4.183 4.340 -0.000 0.000 0.230 57 R C 2.382 178.682 176.300 -0.000 0.000 1.140 57 R CA 1.777 57.877 56.100 0.000 0.000 0.928 57 R CB -0.691 29.609 30.300 -0.000 0.000 0.834 57 R HN 0.352 nan 8.270 nan 0.000 0.429 58 K N 0.847 121.247 120.400 -0.001 0.000 2.015 58 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 58 K C 2.231 178.830 176.600 -0.002 0.000 1.052 58 K CA 1.874 58.160 56.287 -0.002 0.000 0.937 58 K CB -0.344 32.155 32.500 -0.002 0.000 0.719 58 K HN 0.228 nan 8.250 nan 0.000 0.446 59 A N 1.260 124.079 122.820 -0.002 0.000 1.882 59 A HA -0.380 3.940 4.320 -0.000 0.000 0.220 59 A C 2.035 179.618 177.584 -0.001 0.000 1.253 59 A CA 2.502 54.538 52.037 -0.002 0.000 0.664 59 A CB -1.179 17.821 19.000 -0.001 0.000 0.838 59 A HN 0.683 nan 8.150 nan 0.000 0.460 60 E N -0.610 119.590 120.200 -0.000 0.000 2.072 60 E HA -0.309 4.041 4.350 -0.000 0.000 0.218 60 E C 2.232 178.832 176.600 -0.000 0.000 1.051 60 E CA 2.243 58.643 56.400 0.001 0.000 0.880 60 E CB -0.387 29.314 29.700 0.001 0.000 0.783 60 E HN 0.599 nan 8.360 nan 0.000 0.473 61 S N -0.159 115.540 115.700 -0.001 0.000 2.377 61 S HA -0.211 4.259 4.470 -0.000 0.000 0.224 61 S C 2.046 176.643 174.600 -0.005 0.000 1.042 61 S CA 1.536 59.734 58.200 -0.002 0.000 1.086 61 S CB -0.589 62.610 63.200 -0.003 0.000 0.995 61 S HN 0.417 nan 8.310 nan 0.000 0.428 62 L N 1.358 122.578 121.223 -0.005 0.000 2.085 62 L HA -0.188 4.152 4.340 -0.000 0.000 0.218 62 L C 2.317 179.181 176.870 -0.010 0.000 1.080 62 L CA 2.033 56.868 54.840 -0.008 0.000 0.776 62 L CB -1.394 40.660 42.059 -0.007 0.000 0.891 62 L HN 0.513 nan 8.230 nan 0.000 0.437 63 I N -0.771 119.795 120.570 -0.007 0.000 2.072 63 I HA -0.318 3.852 4.170 -0.000 0.000 0.235 63 I C 2.259 178.372 176.117 -0.007 0.000 1.058 63 I CA 1.490 62.787 61.300 -0.006 0.000 1.320 63 I CB -0.628 37.372 38.000 -0.000 0.000 1.047 63 I HN 0.240 nan 8.210 nan 0.000 0.397 64 D N 1.112 121.511 120.400 -0.002 0.000 2.149 64 D HA -0.200 4.440 4.640 -0.000 0.000 0.194 64 D C 2.126 178.421 176.300 -0.008 0.000 1.001 64 D CA 1.315 55.316 54.000 0.001 0.000 0.849 64 D CB -0.168 40.635 40.800 0.004 0.000 0.939 64 D HN 0.225 nan 8.370 nan 0.000 0.449 65 K N 0.814 121.206 120.400 -0.013 0.000 2.000 65 K HA -0.161 4.159 4.320 -0.000 0.000 0.218 65 K C 2.186 178.761 176.600 -0.042 0.000 1.053 65 K CA 1.246 57.520 56.287 -0.022 0.000 0.946 65 K CB -0.932 31.557 32.500 -0.019 0.000 0.723 65 K HN 0.113 nan 8.250 nan 0.000 0.446 66 A N 1.476 124.270 122.820 -0.043 0.000 1.917 66 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 66 A C 2.435 179.952 177.584 -0.113 0.000 1.182 66 A CA 2.616 54.612 52.037 -0.068 0.000 0.633 66 A CB -0.783 18.189 19.000 -0.047 0.000 0.819 66 A HN 0.395 nan 8.150 nan 0.000 0.448 67 A N -0.657 122.124 122.820 -0.066 0.000 2.032 67 A HA -0.204 4.116 4.320 -0.000 0.000 0.221 67 A C 2.027 179.542 177.584 -0.115 0.000 1.165 67 A CA 2.414 54.423 52.037 -0.046 0.000 0.645 67 A CB -0.408 18.612 19.000 0.034 0.000 0.807 67 A HN 0.445 nan 8.150 nan 0.000 0.453 68 K N -0.124 120.218 120.400 -0.096 0.000 2.032 68 K HA -0.036 4.284 4.320 -0.000 0.000 0.209 68 K C 1.252 177.750 176.600 -0.170 0.000 1.048 68 K CA 1.303 57.550 56.287 -0.066 0.000 0.927 68 K CB -0.754 31.723 32.500 -0.038 0.000 0.712 68 K HN 0.459 nan 8.250 nan 0.000 0.441 69 G N -1.336 107.289 108.800 -0.290 0.000 2.557 69 G HA2 0.219 4.179 3.960 -0.000 0.000 0.302 69 G HA3 0.219 4.179 3.960 -0.000 0.000 0.302 69 G C -0.540 173.965 174.900 -0.659 0.000 1.311 69 G CA -0.104 44.815 45.100 -0.302 0.000 1.030 69 G HN 0.234 nan 8.290 nan 0.000 0.509 70 S N -0.706 114.846 115.700 -0.247 0.000 3.593 70 S HA 0.200 4.670 4.470 -0.000 0.000 0.224 70 S C 0.822 175.373 174.600 -0.081 0.000 1.333 70 S CA 0.278 58.450 58.200 -0.047 0.000 1.164 70 S CB -0.321 62.932 63.200 0.088 0.000 1.281 70 S HN 0.447 nan 8.310 nan 0.000 0.457 71 T N 1.003 115.425 114.554 -0.219 0.000 3.556 71 T HA 0.286 4.636 4.350 -0.000 0.000 0.204 71 T C 1.482 176.154 174.700 -0.048 0.000 0.896 71 T CA -0.198 61.842 62.100 -0.099 0.000 1.380 71 T CB -0.476 68.330 68.868 -0.104 0.000 1.584 71 T HN 0.320 nan 8.240 nan 0.000 0.411 72 L N 0.041 121.225 121.223 -0.066 0.000 2.068 72 L HA 0.074 4.414 4.340 -0.000 0.000 0.204 72 L C 0.168 177.081 176.870 0.073 0.000 1.076 72 L CA 0.935 55.774 54.840 -0.003 0.000 0.753 72 L CB -0.275 41.776 42.059 -0.013 0.000 0.910 72 L HN 0.517 nan 8.230 nan 0.000 0.439 73 H N 1.566 120.637 119.070 0.002 0.000 3.296 73 H HA -0.199 4.357 4.556 -0.000 0.000 0.250 73 H C 0.381 175.710 175.328 0.002 0.000 0.651 73 H CA 1.018 57.067 56.048 0.002 0.000 0.768 73 H CB 0.021 29.785 29.762 0.002 0.000 1.307 73 H HN 0.389 nan 8.280 nan 0.000 0.279 74 K N 0.239 120.752 120.400 0.188 0.000 4.374 74 K HA -0.208 4.112 4.320 -0.000 0.000 0.507 74 K C 1.145 177.775 176.600 0.051 0.000 1.823 74 K CA 0.780 57.105 56.287 0.063 0.000 0.896 74 K CB -1.241 31.271 32.500 0.020 0.000 1.416 74 K HN 0.621 nan 8.250 nan 0.000 0.485 75 N N 1.097 119.815 118.700 0.029 0.000 2.457 75 N HA 0.013 4.753 4.740 -0.000 0.000 0.180 75 N C 1.605 177.130 175.510 0.025 0.000 1.050 75 N CA 1.229 54.292 53.050 0.021 0.000 0.906 75 N CB -0.312 38.182 38.487 0.012 0.000 0.968 75 N HN 0.506 nan 8.380 nan 0.000 0.445 76 A N 1.720 124.560 122.820 0.033 0.000 1.892 76 A HA -0.078 4.242 4.320 -0.000 0.000 0.218 76 A C 2.485 180.085 177.584 0.027 0.000 1.188 76 A CA 2.100 54.156 52.037 0.031 0.000 0.631 76 A CB -0.958 18.067 19.000 0.041 0.000 0.822 76 A HN 0.328 nan 8.150 nan 0.000 0.447 77 A N -0.132 122.709 122.820 0.036 0.000 1.859 77 A HA 0.052 4.372 4.320 -0.000 0.000 0.217 77 A C 2.593 180.189 177.584 0.020 0.000 1.198 77 A CA 2.825 54.878 52.037 0.027 0.000 0.629 77 A CB -1.366 17.655 19.000 0.036 0.000 0.830 77 A HN 1.277 nan 8.150 nan 0.000 0.446 78 A N -0.347 122.486 122.820 0.022 0.000 1.884 78 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 78 A C 2.248 179.840 177.584 0.012 0.000 1.197 78 A CA 1.956 54.002 52.037 0.015 0.000 0.637 78 A CB -0.671 18.338 19.000 0.015 0.000 0.827 78 A HN 0.583 nan 8.150 nan 0.000 0.450 79 R N -1.244 119.263 120.500 0.012 0.000 2.132 79 R HA -0.198 4.142 4.340 -0.000 0.000 0.233 79 R C 2.409 178.714 176.300 0.008 0.000 1.125 79 R CA 1.669 57.775 56.100 0.009 0.000 0.914 79 R CB -0.561 29.745 30.300 0.010 0.000 0.845 79 R HN 0.421 nan 8.270 nan 0.000 0.431 80 R N 1.246 121.752 120.500 0.009 0.000 2.191 80 R HA -0.239 4.101 4.340 -0.000 0.000 0.248 80 R C 2.116 178.420 176.300 0.006 0.000 1.127 80 R CA 1.909 58.013 56.100 0.007 0.000 0.943 80 R CB -0.818 29.486 30.300 0.007 0.000 0.891 80 R HN 0.398 nan 8.270 nan 0.000 0.439 81 K N 0.499 120.903 120.400 0.007 0.000 1.977 81 K HA -0.154 4.166 4.320 -0.000 0.000 0.218 81 K C 2.377 178.980 176.600 0.005 0.000 1.051 81 K CA 2.205 58.495 56.287 0.006 0.000 0.953 81 K CB -0.397 32.107 32.500 0.007 0.000 0.727 81 K HN 0.354 nan 8.250 nan 0.000 0.445 82 S N 1.411 117.114 115.700 0.005 0.000 2.359 82 S HA -0.236 4.234 4.470 -0.000 0.000 0.222 82 S C 2.066 176.669 174.600 0.004 0.000 1.038 82 S CA 1.246 59.448 58.200 0.005 0.000 1.051 82 S CB -0.609 62.594 63.200 0.005 0.000 0.944 82 S HN 0.224 nan 8.310 nan 0.000 0.433 83 R N 0.465 120.968 120.500 0.004 0.000 2.133 83 R HA -0.063 4.277 4.340 -0.000 0.000 0.247 83 R C 2.433 178.735 176.300 0.003 0.000 1.151 83 R CA 1.602 57.704 56.100 0.004 0.000 0.971 83 R CB -0.628 29.674 30.300 0.004 0.000 0.866 83 R HN 0.463 nan 8.270 nan 0.000 0.447 84 L N 0.389 121.614 121.223 0.003 0.000 2.034 84 L HA -0.097 4.243 4.340 -0.000 0.000 0.203 84 L C 2.055 178.927 176.870 0.002 0.000 1.074 84 L CA 1.557 56.399 54.840 0.002 0.000 0.748 84 L CB -0.446 41.614 42.059 0.002 0.000 0.905 84 L HN 0.263 nan 8.230 nan 0.000 0.439 85 M N -0.507 119.095 119.600 0.002 0.000 2.435 85 M HA -0.239 4.241 4.480 -0.000 0.000 0.262 85 M C 2.015 178.317 176.300 0.002 0.000 1.065 85 M CA 1.044 56.345 55.300 0.002 0.000 1.076 85 M CB -0.426 32.175 32.600 0.003 0.000 1.403 85 M HN 0.233 nan 8.290 nan 0.000 0.454 86 R N 1.136 121.638 120.500 0.002 0.000 2.124 86 R HA -0.043 4.297 4.340 -0.000 0.000 0.215 86 R C 1.893 178.194 176.300 0.002 0.000 1.145 86 R CA 1.778 57.879 56.100 0.002 0.000 0.898 86 R CB -0.505 29.797 30.300 0.002 0.000 0.790 86 R HN 0.073 nan 8.270 nan 0.000 0.458 87 K N -0.449 119.952 120.400 0.002 0.000 2.107 87 K HA -0.222 4.098 4.320 -0.000 0.000 0.211 87 K C 1.927 178.527 176.600 0.001 0.000 1.049 87 K CA 2.054 58.342 56.287 0.001 0.000 0.927 87 K CB -0.460 32.041 32.500 0.001 0.000 0.714 87 K HN 0.059 nan 8.250 nan 0.000 0.452 88 V N 0.922 120.837 119.914 0.001 0.000 2.231 88 V HA -0.333 3.787 4.120 -0.000 0.000 0.248 88 V C 2.399 178.494 176.094 0.001 0.000 1.054 88 V CA 2.283 64.584 62.300 0.001 0.000 1.015 88 V CB -0.586 31.238 31.823 0.001 0.000 0.638 88 V HN 0.391 nan 8.190 nan 0.000 0.444 89 R N -0.633 119.867 120.500 0.001 0.000 2.105 89 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 89 R C 2.366 178.667 176.300 0.001 0.000 1.135 89 R CA 1.856 57.957 56.100 0.001 0.000 0.967 89 R CB -0.190 30.111 30.300 0.001 0.000 0.861 89 R HN 0.644 nan 8.270 nan 0.000 0.442 90 Q N 0.172 119.973 119.800 0.001 0.000 1.889 90 Q HA -0.167 4.173 4.340 -0.000 0.000 0.211 90 Q C 2.182 178.182 176.000 0.001 0.000 0.988 90 Q CA 1.779 57.583 55.803 0.001 0.000 0.861 90 Q CB -0.231 28.508 28.738 0.001 0.000 0.922 90 Q HN 0.263 nan 8.270 nan 0.000 0.425 91 L N 0.693 121.916 121.223 0.001 0.000 2.263 91 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 91 L C 2.148 179.019 176.870 0.001 0.000 1.111 91 L CA 0.973 55.813 54.840 0.001 0.000 0.773 91 L CB -0.429 41.630 42.059 0.001 0.000 0.906 91 L HN 0.212 nan 8.230 nan 0.000 0.439 92 L N -0.604 120.619 121.223 0.001 0.000 2.622 92 L HA -0.012 4.328 4.340 -0.000 0.000 0.233 92 L C 0.599 177.470 176.870 0.001 0.000 1.156 92 L CA 0.357 55.197 54.840 0.001 0.000 0.866 92 L CB -0.078 41.981 42.059 0.001 0.000 0.980 92 L HN 0.163 nan 8.230 nan 0.000 0.448 93 E N 0.670 120.871 120.200 0.001 0.000 2.070 93 E HA 0.475 4.825 4.350 -0.000 0.000 0.261 93 E C 0.020 176.620 176.600 0.001 0.000 0.926 93 E CA 0.149 56.549 56.400 0.001 0.000 0.760 93 E CB 1.377 31.077 29.700 0.001 0.000 1.133 93 E HN 0.127 nan 8.360 nan 0.000 0.420 94 A N 1.673 124.493 122.820 0.001 0.000 2.268 94 A HA 0.484 4.804 4.320 -0.000 0.000 0.224 94 A C 0.130 177.715 177.584 0.000 0.000 2.862 94 A CA 0.142 52.180 52.037 0.000 0.000 1.769 94 A CB -0.906 18.094 19.000 0.000 0.000 0.244 94 A HN 0.997 nan 8.150 nan 0.000 0.706 95 A N -1.981 120.839 122.820 0.000 0.000 3.098 95 A HA 0.581 4.901 4.320 -0.000 0.000 0.651 95 A C 0.829 178.413 177.584 0.000 0.000 0.652 95 A CA 1.046 53.083 52.037 0.000 0.000 0.222 95 A CB -1.617 17.383 19.000 0.000 0.000 3.759 95 A HN 2.831 nan 8.150 nan 0.000 0.530 96 G N -0.861 107.939 108.800 0.000 0.000 2.938 96 G HA2 0.555 4.515 3.960 -0.000 0.000 0.234 96 G HA3 0.555 4.515 3.960 -0.000 0.000 0.234 96 G C 0.452 175.353 174.900 0.000 0.000 1.707 96 G CA 2.311 47.412 45.100 0.000 0.000 1.299 96 G HN 3.409 nan 8.290 nan 0.000 0.515 97 A N -0.822 121.998 122.820 0.000 0.000 2.435 97 A HA 0.403 4.723 4.320 -0.000 0.000 0.686 97 A C -2.034 175.550 177.584 0.000 0.000 0.138 97 A CA 0.669 52.706 52.037 0.000 0.000 0.024 97 A CB -1.498 17.502 19.000 0.000 0.000 3.974 97 A HN 1.518 nan 8.150 nan 0.000 0.548 98 P HA 0.051 nan 4.420 nan 0.000 0.212 98 P C 1.152 178.453 177.300 0.000 0.000 0.974 98 P CA 0.579 63.679 63.100 0.001 0.000 1.226 98 P CB -0.083 31.617 31.700 0.001 0.000 1.258 99 L N 1.992 123.215 121.223 0.000 0.000 2.141 99 L HA -0.117 4.223 4.340 -0.000 0.000 0.209 99 L C 1.624 178.494 176.870 0.000 0.000 1.094 99 L CA 1.271 56.112 54.840 0.000 0.000 0.763 99 L CB -0.180 41.880 42.059 0.000 0.000 0.908 99 L HN 0.308 nan 8.230 nan 0.000 0.437 100 I N -0.763 119.807 120.570 0.000 0.000 4.160 100 I HA 0.251 4.421 4.170 -0.000 0.000 0.325 100 I C 1.273 177.390 176.117 0.000 0.000 1.455 100 I CA -0.103 61.197 61.300 0.000 0.000 1.142 100 I CB 0.237 38.237 38.000 0.000 0.000 1.262 100 I HN 0.078 nan 8.210 nan 0.000 0.483 101 G N 1.400 110.200 108.800 0.001 0.000 2.471 101 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.301 101 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.301 101 G C 1.240 176.140 174.900 0.001 0.000 0.902 101 G CA 0.687 45.788 45.100 0.001 0.000 1.002 101 G HN 0.675 nan 8.290 nan 0.000 0.509 102 G N 0.610 109.410 108.800 0.001 0.000 3.025 102 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.219 102 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.219 102 G C 1.702 176.603 174.900 0.001 0.000 1.229 102 G CA 1.424 46.524 45.100 0.001 0.000 0.764 102 G HN 1.433 nan 8.290 nan 0.000 0.857 103 G N -0.666 108.135 108.800 0.001 0.000 2.838 103 G HA2 0.413 4.373 3.960 -0.000 0.000 0.210 103 G HA3 0.413 4.373 3.960 -0.000 0.000 0.210 103 G C 0.818 175.719 174.900 0.002 0.000 1.153 103 G CA -0.121 44.980 45.100 0.001 0.000 0.778 103 G HN 0.389 nan 8.290 nan 0.000 0.539 104 L N 0.876 122.100 121.223 0.001 0.000 2.490 104 L HA 0.582 4.922 4.340 -0.000 0.000 0.245 104 L C 0.470 177.341 176.870 0.001 0.000 1.185 104 L CA -0.603 54.238 54.840 0.001 0.000 0.813 104 L CB 1.300 43.359 42.059 0.001 0.000 1.233 104 L HN 0.154 nan 8.230 nan 0.000 0.489 105 S N -0.987 114.714 115.700 0.001 0.000 2.588 105 S HA 0.946 5.416 4.470 -0.000 0.000 0.275 105 S C -0.832 173.769 174.600 0.001 0.000 1.130 105 S CA -0.466 57.734 58.200 0.001 0.000 0.855 105 S CB 2.282 65.482 63.200 0.001 0.000 1.116 105 S HN 0.935 nan 8.310 nan 0.000 0.472 106 A N 0.000 122.821 122.820 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 52.038 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