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 2j02_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 0.005 0.000 0.893 8 R CA 0.000 56.102 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 3.645 122.349 118.700 0.007 0.000 2.479 9 N HA 0.158 4.898 4.740 0.000 0.000 0.257 9 N C -0.766 174.749 175.510 0.008 0.000 1.232 9 N CA 0.167 53.222 53.050 0.009 0.000 0.920 9 N CB 1.468 39.963 38.487 0.012 0.000 1.105 9 N HN 0.127 nan 8.380 nan 0.000 0.444 10 L N 1.026 122.254 121.223 0.009 0.000 2.427 10 L HA 0.243 4.583 4.340 0.000 0.000 0.264 10 L C -0.491 176.386 176.870 0.011 0.000 0.989 10 L CA -0.395 54.450 54.840 0.008 0.000 0.865 10 L CB 1.075 43.137 42.059 0.005 0.000 1.209 10 L HN 0.562 nan 8.230 nan 0.000 0.430 11 S N 4.369 120.076 115.700 0.012 0.000 3.052 11 S HA 0.142 4.612 4.470 0.000 0.000 0.346 11 S C 1.032 175.642 174.600 0.016 0.000 0.885 11 S CA 0.725 58.934 58.200 0.015 0.000 2.087 11 S CB -0.344 62.863 63.200 0.012 0.000 1.245 11 S HN 0.789 nan 8.310 nan 0.000 0.677 12 A N 1.874 124.708 122.820 0.022 0.000 2.664 12 A HA 0.333 4.653 4.320 0.000 0.000 0.222 12 A C 1.263 178.872 177.584 0.041 0.000 1.320 12 A CA -0.280 51.771 52.037 0.024 0.000 1.029 12 A CB -0.013 18.996 19.000 0.015 0.000 1.318 12 A HN 0.533 nan 8.150 nan 0.000 0.589 13 L N 0.915 122.167 121.223 0.049 0.000 2.079 13 L HA -0.128 4.212 4.340 0.000 0.000 0.210 13 L C 2.229 179.152 176.870 0.088 0.000 1.081 13 L CA 2.271 57.162 54.840 0.086 0.000 0.752 13 L CB -0.833 41.269 42.059 0.072 0.000 0.896 13 L HN 0.531 nan 8.230 nan 0.000 0.433 14 K N -0.287 120.142 120.400 0.049 0.000 2.089 14 K HA -0.248 4.072 4.320 0.000 0.000 0.210 14 K C 2.383 179.012 176.600 0.047 0.000 1.048 14 K CA 1.341 57.648 56.287 0.034 0.000 0.926 14 K CB -0.039 32.474 32.500 0.022 0.000 0.714 14 K HN 0.084 nan 8.250 nan 0.000 0.448 15 R N -0.005 120.530 120.500 0.059 0.000 2.083 15 R HA -0.178 4.162 4.340 0.000 0.000 0.237 15 R C 2.341 178.708 176.300 0.113 0.000 1.137 15 R CA 2.042 58.181 56.100 0.064 0.000 0.951 15 R CB -1.094 29.236 30.300 0.051 0.000 0.851 15 R HN 0.626 nan 8.270 nan 0.000 0.434 16 H N 0.408 119.479 119.070 0.002 0.000 2.270 16 H HA -0.066 4.490 4.556 0.000 0.000 0.299 16 H C 2.220 177.549 175.328 0.003 0.000 1.077 16 H CA 1.554 57.603 56.048 0.002 0.000 1.294 16 H CB 0.223 29.986 29.762 0.002 0.000 1.371 16 H HN 0.064 nan 8.280 nan 0.000 0.491 17 R N 0.220 120.709 120.500 -0.017 0.000 2.143 17 R HA -0.247 4.093 4.340 0.000 0.000 0.239 17 R C 2.703 178.971 176.300 -0.053 0.000 1.126 17 R CA 2.450 58.490 56.100 -0.101 0.000 0.927 17 R CB -0.365 29.909 30.300 -0.044 0.000 0.860 17 R HN 0.599 nan 8.270 nan 0.000 0.433 18 Q N -0.289 119.509 119.800 -0.003 0.000 2.077 18 Q HA -0.214 4.126 4.340 0.000 0.000 0.206 18 Q C 2.274 178.283 176.000 0.015 0.000 0.989 18 Q CA 1.798 57.605 55.803 0.006 0.000 0.853 18 Q CB -0.295 28.454 28.738 0.018 0.000 0.907 18 Q HN 0.278 nan 8.270 nan 0.000 0.418 19 S N 0.650 116.377 115.700 0.046 0.000 2.404 19 S HA -0.230 4.240 4.470 0.000 0.000 0.230 19 S C 1.914 176.538 174.600 0.040 0.000 1.046 19 S CA 1.484 59.725 58.200 0.069 0.000 1.135 19 S CB -0.496 62.796 63.200 0.154 0.000 1.056 19 S HN 0.308 nan 8.310 nan 0.000 0.426 20 L N 1.276 122.506 121.223 0.011 0.000 1.957 20 L HA -0.296 4.044 4.340 0.000 0.000 0.228 20 L C 2.697 179.558 176.870 -0.016 0.000 1.086 20 L CA 2.410 57.234 54.840 -0.026 0.000 0.796 20 L CB -0.763 41.228 42.059 -0.112 0.000 0.900 20 L HN 0.382 nan 8.230 nan 0.000 0.439 21 K N -0.344 120.040 120.400 -0.026 0.000 2.030 21 K HA -0.291 4.029 4.320 0.000 0.000 0.222 21 K C 2.055 178.653 176.600 -0.004 0.000 1.056 21 K CA 2.203 58.481 56.287 -0.016 0.000 0.957 21 K CB -0.476 32.014 32.500 -0.016 0.000 0.727 21 K HN 0.299 nan 8.250 nan 0.000 0.452 22 R N 0.570 121.071 120.500 0.003 0.000 2.119 22 R HA -0.212 4.128 4.340 0.000 0.000 0.246 22 R C 2.557 178.863 176.300 0.010 0.000 1.146 22 R CA 1.812 57.918 56.100 0.009 0.000 0.962 22 R CB -0.447 29.863 30.300 0.017 0.000 0.863 22 R HN 0.311 nan 8.270 nan 0.000 0.442 23 R N 1.228 121.736 120.500 0.013 0.000 2.082 23 R HA -0.121 4.219 4.340 0.000 0.000 0.228 23 R C 2.363 178.667 176.300 0.007 0.000 1.140 23 R CA 1.461 57.569 56.100 0.014 0.000 0.920 23 R CB -0.629 29.683 30.300 0.020 0.000 0.828 23 R HN 0.211 nan 8.270 nan 0.000 0.430 24 L N 1.628 122.853 121.223 0.003 0.000 2.085 24 L HA -0.307 4.033 4.340 0.000 0.000 0.218 24 L C 2.372 179.242 176.870 -0.001 0.000 1.080 24 L CA 2.287 57.126 54.840 -0.001 0.000 0.776 24 L CB -0.976 41.079 42.059 -0.006 0.000 0.891 24 L HN 0.451 nan 8.230 nan 0.000 0.437 25 R N 0.660 121.159 120.500 -0.001 0.000 2.127 25 R HA -0.230 4.110 4.340 0.000 0.000 0.228 25 R C 2.118 178.417 176.300 -0.002 0.000 1.125 25 R CA 2.603 58.702 56.100 -0.002 0.000 0.904 25 R CB -0.473 29.827 30.300 -0.000 0.000 0.831 25 R HN 0.811 nan 8.270 nan 0.000 0.431 26 N N -0.036 118.664 118.700 -0.000 0.000 2.331 26 N HA -0.158 4.582 4.740 0.000 0.000 0.180 26 N C 1.670 177.179 175.510 -0.001 0.000 1.019 26 N CA 0.246 53.294 53.050 -0.002 0.000 0.881 26 N CB -0.154 38.333 38.487 -0.000 0.000 0.972 26 N HN 0.067 nan 8.380 nan 0.000 0.435 27 K N 1.953 122.354 120.400 0.001 0.000 2.034 27 K HA -0.157 4.163 4.320 0.000 0.000 0.214 27 K C 1.977 178.576 176.600 -0.001 0.000 1.051 27 K CA 1.730 58.018 56.287 0.002 0.000 0.931 27 K CB -0.818 31.684 32.500 0.003 0.000 0.715 27 K HN 0.274 nan 8.250 nan 0.000 0.446 28 A N 2.249 125.068 122.820 -0.002 0.000 1.873 28 A HA -0.284 4.036 4.320 0.000 0.000 0.211 28 A C 1.998 179.579 177.584 -0.005 0.000 1.218 28 A CA 3.292 55.327 52.037 -0.004 0.000 0.659 28 A CB -1.040 17.957 19.000 -0.004 0.000 0.853 28 A HN 0.543 nan 8.150 nan 0.000 0.466 29 K N -0.808 119.588 120.400 -0.007 0.000 2.148 29 K HA -0.366 3.954 4.320 0.000 0.000 0.213 29 K C 1.839 178.434 176.600 -0.009 0.000 1.050 29 K CA 2.216 58.498 56.287 -0.010 0.000 0.932 29 K CB -0.416 32.076 32.500 -0.013 0.000 0.717 29 K HN 0.295 nan 8.250 nan 0.000 0.462 30 K N 1.794 122.189 120.400 -0.008 0.000 2.032 30 K HA -0.148 4.172 4.320 0.000 0.000 0.209 30 K C 2.340 178.937 176.600 -0.005 0.000 1.048 30 K CA 2.263 58.546 56.287 -0.007 0.000 0.927 30 K CB -0.631 31.867 32.500 -0.004 0.000 0.712 30 K HN 0.468 nan 8.250 nan 0.000 0.441 31 S N 0.004 115.702 115.700 -0.003 0.000 2.368 31 S HA -0.139 4.331 4.470 0.000 0.000 0.225 31 S C 2.208 176.806 174.600 -0.004 0.000 1.030 31 S CA 1.263 59.462 58.200 -0.003 0.000 0.999 31 S CB -0.836 62.363 63.200 -0.002 0.000 0.844 31 S HN 0.361 nan 8.310 nan 0.000 0.459 32 A N 2.875 125.693 122.820 -0.005 0.000 1.892 32 A HA -0.063 4.257 4.320 0.000 0.000 0.218 32 A C 2.268 179.848 177.584 -0.006 0.000 1.188 32 A CA 1.813 53.847 52.037 -0.005 0.000 0.631 32 A CB -0.962 18.034 19.000 -0.007 0.000 0.822 32 A HN 0.527 nan 8.150 nan 0.000 0.447 33 I N 0.022 120.588 120.570 -0.007 0.000 2.113 33 I HA -0.317 3.853 4.170 0.000 0.000 0.242 33 I C 2.296 178.410 176.117 -0.005 0.000 1.064 33 I CA 2.142 63.438 61.300 -0.007 0.000 1.320 33 I CB -1.436 36.559 38.000 -0.008 0.000 1.028 33 I HN 0.427 nan 8.210 nan 0.000 0.406 34 K N 0.664 121.062 120.400 -0.004 0.000 1.965 34 K HA -0.189 4.131 4.320 0.000 0.000 0.220 34 K C 2.047 178.645 176.600 -0.002 0.000 1.046 34 K CA 2.559 58.844 56.287 -0.002 0.000 0.974 34 K CB -0.949 31.550 32.500 -0.002 0.000 0.738 34 K HN 0.467 nan 8.250 nan 0.000 0.444 35 T N 1.604 116.156 114.554 -0.002 0.000 2.653 35 T HA -0.242 4.108 4.350 0.000 0.000 0.267 35 T C 1.870 176.568 174.700 -0.002 0.000 1.037 35 T CA 1.470 63.569 62.100 -0.002 0.000 1.159 35 T CB -0.553 68.314 68.868 -0.002 0.000 0.859 35 T HN 0.039 nan 8.240 nan 0.000 0.449 36 L N 1.198 122.419 121.223 -0.003 0.000 2.046 36 L HA -0.041 4.299 4.340 0.000 0.000 0.208 36 L C 2.802 179.670 176.870 -0.003 0.000 1.077 36 L CA 1.868 56.706 54.840 -0.003 0.000 0.747 36 L CB -1.448 40.608 42.059 -0.004 0.000 0.896 36 L HN 0.415 nan 8.230 nan 0.000 0.432 37 S N -0.159 115.539 115.700 -0.003 0.000 2.338 37 S HA -0.182 4.288 4.470 0.000 0.000 0.218 37 S C 1.800 176.399 174.600 -0.002 0.000 1.032 37 S CA 1.207 59.406 58.200 -0.003 0.000 0.999 37 S CB -0.081 63.118 63.200 -0.002 0.000 0.905 37 S HN 0.390 nan 8.310 nan 0.000 0.439 38 K N 1.430 121.829 120.400 -0.002 0.000 2.034 38 K HA -0.233 4.088 4.320 0.000 0.000 0.214 38 K C 2.208 178.808 176.600 -0.001 0.000 1.051 38 K CA 1.623 57.910 56.287 -0.001 0.000 0.931 38 K CB -0.287 32.213 32.500 -0.001 0.000 0.715 38 K HN 0.228 nan 8.250 nan 0.000 0.446 39 K N 0.693 121.092 120.400 -0.001 0.000 2.077 39 K HA -0.288 4.032 4.320 0.000 0.000 0.213 39 K C 2.130 178.729 176.600 -0.001 0.000 1.051 39 K CA 1.758 58.044 56.287 -0.001 0.000 0.929 39 K CB -0.239 32.260 32.500 -0.002 0.000 0.715 39 K HN 0.240 nan 8.250 nan 0.000 0.451 40 A N 1.677 124.496 122.820 -0.002 0.000 1.834 40 A HA -0.202 4.118 4.320 0.000 0.000 0.216 40 A C 2.144 179.728 177.584 -0.001 0.000 1.203 40 A CA 2.207 54.243 52.037 -0.002 0.000 0.621 40 A CB -1.033 17.966 19.000 -0.002 0.000 0.841 40 A HN 0.497 nan 8.150 nan 0.000 0.446 41 I N -1.722 118.847 120.570 -0.001 0.000 2.236 41 I HA -0.337 3.833 4.170 0.000 0.000 0.249 41 I C 2.464 178.581 176.117 -0.001 0.000 1.102 41 I CA 2.264 63.563 61.300 -0.001 0.000 1.365 41 I CB -0.865 37.135 38.000 -0.000 0.000 1.051 41 I HN 0.361 nan 8.210 nan 0.000 0.420 42 Q N 1.610 121.410 119.800 -0.001 0.000 2.297 42 Q HA -0.092 4.248 4.340 0.000 0.000 0.208 42 Q C 1.947 177.947 176.000 -0.001 0.000 0.981 42 Q CA 1.641 57.444 55.803 -0.001 0.000 0.876 42 Q CB -0.302 28.435 28.738 -0.001 0.000 0.921 42 Q HN 0.688 nan 8.270 nan 0.000 0.446 43 L N -1.479 119.743 121.223 -0.001 0.000 2.416 43 L HA 0.206 4.546 4.340 0.000 0.000 0.216 43 L C 2.071 178.941 176.870 -0.001 0.000 1.098 43 L CA 0.569 55.408 54.840 -0.001 0.000 0.840 43 L CB -0.426 41.633 42.059 -0.001 0.000 0.981 43 L HN 0.183 nan 8.230 nan 0.000 0.462 44 A N -0.432 122.387 122.820 -0.001 0.000 1.898 44 A HA -0.161 4.159 4.320 0.000 0.000 0.214 44 A C 2.260 179.844 177.584 -0.000 0.000 1.183 44 A CA 0.857 52.894 52.037 -0.000 0.000 0.622 44 A CB -0.355 18.645 19.000 -0.000 0.000 0.824 44 A HN 0.296 nan 8.150 nan 0.000 0.444 45 Q N 0.132 119.932 119.800 -0.000 0.000 2.124 45 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 45 Q C 1.599 177.599 176.000 -0.000 0.000 0.977 45 Q CA 1.898 57.701 55.803 -0.000 0.000 0.850 45 Q CB -0.176 28.561 28.738 -0.000 0.000 0.901 45 Q HN 0.799 nan 8.270 nan 0.000 0.429 46 E N -0.699 119.501 120.200 -0.000 0.000 2.512 46 E HA 0.049 4.399 4.350 0.000 0.000 0.195 46 E C 0.055 176.655 176.600 -0.000 0.000 1.083 46 E CA 0.392 56.792 56.400 -0.000 0.000 0.873 46 E CB -0.362 29.338 29.700 -0.000 0.000 0.897 46 E HN 0.522 nan 8.360 nan 0.000 0.514 47 G N 2.386 111.185 108.800 -0.000 0.000 2.370 47 G HA2 -0.274 3.686 3.960 0.000 0.000 0.293 47 G HA3 -0.274 3.686 3.960 0.000 0.000 0.293 47 G C 0.260 175.159 174.900 -0.000 0.000 0.992 47 G CA 0.623 45.723 45.100 -0.000 0.000 1.247 47 G HN 0.109 nan 8.290 nan 0.000 0.505 48 K N -0.144 120.256 120.400 -0.000 0.000 3.336 48 K HA 0.881 5.201 4.320 0.000 0.000 0.260 48 K C 1.388 177.988 176.600 -0.001 0.000 1.053 48 K CA 0.456 56.742 56.287 -0.001 0.000 1.662 48 K CB 0.120 32.620 32.500 -0.001 0.000 2.392 48 K HN 1.043 nan 8.250 nan 0.000 0.748 49 A N 0.176 122.996 122.820 -0.001 0.000 1.775 49 A HA 0.009 4.329 4.320 0.000 0.000 0.152 49 A C 1.597 179.180 177.584 -0.001 0.000 1.560 49 A CA 0.644 52.680 52.037 -0.001 0.000 2.842 49 A CB -0.517 18.482 19.000 -0.001 0.000 3.010 49 A HN 0.508 nan 8.150 nan 0.000 1.290 50 E N 1.343 121.542 120.200 -0.001 0.000 2.007 50 E HA -0.257 4.094 4.350 0.000 0.000 0.194 50 E C 1.589 178.189 176.600 -0.001 0.000 0.999 50 E CA 1.662 58.061 56.400 -0.001 0.000 0.811 50 E CB -0.883 28.816 29.700 -0.001 0.000 0.762 50 E HN 0.744 nan 8.360 nan 0.000 0.450 51 E N 1.645 121.844 120.200 -0.001 0.000 2.136 51 E HA -0.347 4.003 4.350 0.000 0.000 0.202 51 E C 2.231 178.830 176.600 -0.001 0.000 1.019 51 E CA 1.524 57.924 56.400 -0.001 0.000 0.819 51 E CB -0.512 29.187 29.700 -0.001 0.000 0.739 51 E HN 0.384 nan 8.360 nan 0.000 0.458 52 A N 2.058 124.877 122.820 -0.001 0.000 1.851 52 A HA -0.156 4.164 4.320 0.000 0.000 0.216 52 A C 2.427 180.010 177.584 -0.001 0.000 1.195 52 A CA 1.773 53.809 52.037 -0.001 0.000 0.622 52 A CB -0.882 18.118 19.000 -0.001 0.000 0.831 52 A HN 0.266 nan 8.150 nan 0.000 0.444 53 L N -0.599 120.623 121.223 -0.001 0.000 1.989 53 L HA -0.255 4.085 4.340 0.000 0.000 0.211 53 L C 2.672 179.541 176.870 -0.002 0.000 1.071 53 L CA 2.137 56.976 54.840 -0.001 0.000 0.749 53 L CB -0.632 41.426 42.059 -0.001 0.000 0.890 53 L HN 0.516 nan 8.230 nan 0.000 0.431 54 K N 0.354 120.753 120.400 -0.002 0.000 2.059 54 K HA -0.256 4.064 4.320 0.000 0.000 0.212 54 K C 2.091 178.689 176.600 -0.002 0.000 1.050 54 K CA 1.738 58.024 56.287 -0.002 0.000 0.927 54 K CB -0.020 32.479 32.500 -0.002 0.000 0.714 54 K HN 0.135 nan 8.250 nan 0.000 0.447 55 I N 1.404 121.972 120.570 -0.002 0.000 2.072 55 I HA -0.318 3.852 4.170 0.000 0.000 0.235 55 I C 2.600 178.715 176.117 -0.003 0.000 1.058 55 I CA 1.385 62.684 61.300 -0.003 0.000 1.320 55 I CB -1.244 36.755 38.000 -0.002 0.000 1.047 55 I HN 0.463 nan 8.210 nan 0.000 0.397 56 M N 0.374 119.972 119.600 -0.002 0.000 2.146 56 M HA -0.319 4.161 4.480 0.000 0.000 0.256 56 M C 2.391 178.689 176.300 -0.003 0.000 1.075 56 M CA 2.011 57.310 55.300 -0.002 0.000 1.082 56 M CB -0.412 32.187 32.600 -0.002 0.000 1.355 56 M HN 0.160 nan 8.290 nan 0.000 0.402 57 R N 0.427 120.926 120.500 -0.003 0.000 2.061 57 R HA -0.188 4.152 4.340 0.000 0.000 0.230 57 R C 2.182 178.480 176.300 -0.004 0.000 1.140 57 R CA 2.193 58.291 56.100 -0.003 0.000 0.940 57 R CB -0.439 29.860 30.300 -0.003 0.000 0.839 57 R HN 0.206 nan 8.270 nan 0.000 0.429 58 K N 0.603 121.001 120.400 -0.004 0.000 2.113 58 K HA -0.117 4.203 4.320 0.000 0.000 0.208 58 K C 1.683 178.280 176.600 -0.006 0.000 1.047 58 K CA 1.877 58.161 56.287 -0.005 0.000 0.928 58 K CB -0.705 31.792 32.500 -0.004 0.000 0.716 58 K HN 0.312 nan 8.250 nan 0.000 0.446 59 A N 0.950 123.767 122.820 -0.005 0.000 1.852 59 A HA -0.340 3.980 4.320 0.000 0.000 0.217 59 A C 2.132 179.712 177.584 -0.007 0.000 1.215 59 A CA 2.356 54.389 52.037 -0.006 0.000 0.641 59 A CB -1.216 17.782 19.000 -0.005 0.000 0.838 59 A HN 0.646 nan 8.150 nan 0.000 0.450 60 E N -0.663 119.534 120.200 -0.006 0.000 2.103 60 E HA -0.332 4.018 4.350 0.000 0.000 0.229 60 E C 2.211 178.805 176.600 -0.010 0.000 1.061 60 E CA 2.282 58.677 56.400 -0.007 0.000 0.916 60 E CB -0.436 29.260 29.700 -0.006 0.000 0.806 60 E HN 0.562 nan 8.360 nan 0.000 0.489 61 S N -0.120 115.575 115.700 -0.009 0.000 2.393 61 S HA -0.257 4.213 4.470 0.000 0.000 0.235 61 S C 2.100 176.691 174.600 -0.014 0.000 1.061 61 S CA 1.926 60.120 58.200 -0.011 0.000 1.129 61 S CB -0.599 62.596 63.200 -0.009 0.000 1.011 61 S HN 0.430 nan 8.310 nan 0.000 0.436 62 L N 0.390 121.606 121.223 -0.013 0.000 2.129 62 L HA -0.121 4.219 4.340 0.000 0.000 0.212 62 L C 2.276 179.135 176.870 -0.020 0.000 1.087 62 L CA 1.399 56.230 54.840 -0.015 0.000 0.757 62 L CB -0.318 41.734 42.059 -0.012 0.000 0.896 62 L HN 0.472 nan 8.230 nan 0.000 0.434 63 I N -0.451 120.108 120.570 -0.019 0.000 2.130 63 I HA -0.308 3.862 4.170 0.000 0.000 0.234 63 I C 1.879 177.976 176.117 -0.034 0.000 1.067 63 I CA 1.607 62.892 61.300 -0.024 0.000 1.339 63 I CB -0.396 37.593 38.000 -0.017 0.000 1.073 63 I HN 0.176 nan 8.210 nan 0.000 0.405 64 D N 0.923 121.306 120.400 -0.029 0.000 2.254 64 D HA -0.215 4.425 4.640 0.000 0.000 0.201 64 D C 2.071 178.344 176.300 -0.046 0.000 0.998 64 D CA 1.194 55.173 54.000 -0.035 0.000 0.885 64 D CB -0.073 40.714 40.800 -0.022 0.000 0.915 64 D HN 0.259 nan 8.370 nan 0.000 0.460 65 K N -0.107 120.270 120.400 -0.039 0.000 2.062 65 K HA 0.041 4.361 4.320 0.000 0.000 0.205 65 K C 2.103 178.668 176.600 -0.058 0.000 1.051 65 K CA 0.945 57.208 56.287 -0.041 0.000 0.941 65 K CB -0.032 32.451 32.500 -0.028 0.000 0.719 65 K HN 0.093 nan 8.250 nan 0.000 0.440 66 A N 1.296 124.080 122.820 -0.060 0.000 2.067 66 A HA -0.060 4.260 4.320 0.000 0.000 0.219 66 A C 2.206 179.710 177.584 -0.133 0.000 1.158 66 A CA 1.572 53.565 52.037 -0.073 0.000 0.661 66 A CB -0.417 18.550 19.000 -0.054 0.000 0.801 66 A HN 0.323 nan 8.150 nan 0.000 0.452 67 A N -0.107 122.618 122.820 -0.158 0.000 2.066 67 A HA -0.070 4.250 4.320 0.000 0.000 0.218 67 A C 2.024 179.368 177.584 -0.399 0.000 1.157 67 A CA 1.425 53.285 52.037 -0.296 0.000 0.670 67 A CB -0.286 18.605 19.000 -0.181 0.000 0.804 67 A HN 0.552 nan 8.150 nan 0.000 0.453 68 K N -0.138 120.144 120.400 -0.197 0.000 2.057 68 K HA -0.015 4.305 4.320 0.000 0.000 0.206 68 K C 1.473 178.014 176.600 -0.100 0.000 1.050 68 K CA 0.837 57.053 56.287 -0.119 0.000 0.935 68 K CB -0.302 32.165 32.500 -0.055 0.000 0.715 68 K HN 0.442 nan 8.250 nan 0.000 0.439 69 G N 0.216 108.956 108.800 -0.100 0.000 2.494 69 G HA2 0.030 3.990 3.960 0.000 0.000 0.270 69 G HA3 0.030 3.990 3.960 0.000 0.000 0.270 69 G C -0.053 174.841 174.900 -0.010 0.000 1.423 69 G CA -0.553 44.526 45.100 -0.034 0.000 1.055 69 G HN 0.065 nan 8.290 nan 0.000 0.536 70 S N -0.180 115.546 115.700 0.044 0.000 2.767 70 S HA 0.204 4.674 4.470 0.000 0.000 0.253 70 S C 1.003 175.640 174.600 0.061 0.000 1.082 70 S CA -0.162 58.095 58.200 0.095 0.000 1.148 70 S CB -0.110 63.133 63.200 0.071 0.000 0.808 70 S HN 0.519 nan 8.310 nan 0.000 0.466 71 T N 1.645 116.205 114.554 0.010 0.000 2.507 71 T HA 0.365 4.715 4.350 0.000 0.000 0.180 71 T C 0.614 175.314 174.700 0.000 0.000 0.681 71 T CA -0.321 61.777 62.100 -0.003 0.000 1.959 71 T CB -0.070 68.779 68.868 -0.032 0.000 2.896 71 T HN 0.171 nan 8.240 nan 0.000 0.391 72 L N 0.994 122.190 121.223 -0.045 0.000 2.439 72 L HA 0.396 4.736 4.340 0.000 0.000 0.261 72 L C 0.634 177.459 176.870 -0.075 0.000 1.153 72 L CA -0.350 54.475 54.840 -0.026 0.000 0.808 72 L CB 0.435 42.473 42.059 -0.035 0.000 1.126 72 L HN 0.539 nan 8.230 nan 0.000 0.460 73 H N 0.255 119.327 119.070 0.002 0.000 4.405 73 H HA 0.243 4.800 4.556 0.000 0.000 0.433 73 H C 0.033 175.362 175.328 0.001 0.000 1.169 73 H CA -0.503 55.546 56.048 0.002 0.000 0.658 73 H CB 0.538 30.301 29.762 0.002 0.000 1.027 73 H HN 0.365 nan 8.280 nan 0.000 0.772 74 K N 0.775 121.324 120.400 0.248 0.000 2.541 74 K HA -0.276 4.044 4.320 0.000 0.000 0.098 74 K C 1.092 177.738 176.600 0.076 0.000 0.778 74 K CA 1.869 58.222 56.287 0.109 0.000 0.801 74 K CB -1.287 31.246 32.500 0.055 0.000 0.309 74 K HN 0.540 nan 8.250 nan 0.000 1.063 75 N N 1.123 119.852 118.700 0.048 0.000 2.376 75 N HA 0.023 4.763 4.740 0.000 0.000 0.177 75 N C 1.852 177.379 175.510 0.029 0.000 1.024 75 N CA 1.042 54.111 53.050 0.032 0.000 0.893 75 N CB -0.360 38.139 38.487 0.022 0.000 0.980 75 N HN 0.540 nan 8.380 nan 0.000 0.439 76 A N 1.807 124.648 122.820 0.035 0.000 1.940 76 A HA -0.224 4.096 4.320 0.000 0.000 0.221 76 A C 2.405 180.000 177.584 0.017 0.000 1.190 76 A CA 2.212 54.265 52.037 0.027 0.000 0.647 76 A CB -0.927 18.095 19.000 0.036 0.000 0.821 76 A HN 0.345 nan 8.150 nan 0.000 0.457 77 A N -0.268 122.564 122.820 0.020 0.000 1.848 77 A HA 0.025 4.345 4.320 0.000 0.000 0.217 77 A C 2.623 180.210 177.584 0.004 0.000 1.220 77 A CA 3.118 55.157 52.037 0.003 0.000 0.645 77 A CB -1.503 17.500 19.000 0.005 0.000 0.842 77 A HN 1.405 nan 8.150 nan 0.000 0.451 78 A N -0.977 121.849 122.820 0.010 0.000 1.873 78 A HA -0.258 4.062 4.320 0.000 0.000 0.218 78 A C 2.250 179.838 177.584 0.006 0.000 1.193 78 A CA 2.224 54.266 52.037 0.008 0.000 0.629 78 A CB -0.692 18.314 19.000 0.011 0.000 0.826 78 A HN 0.580 nan 8.150 nan 0.000 0.447 79 R N -0.971 119.535 120.500 0.009 0.000 2.159 79 R HA -0.240 4.100 4.340 0.000 0.000 0.249 79 R C 2.435 178.738 176.300 0.005 0.000 1.136 79 R CA 2.016 58.121 56.100 0.007 0.000 0.951 79 R CB -0.251 30.055 30.300 0.010 0.000 0.876 79 R HN 0.427 nan 8.270 nan 0.000 0.440 80 R N 0.568 121.070 120.500 0.003 0.000 2.105 80 R HA -0.139 4.201 4.340 0.000 0.000 0.239 80 R C 2.106 178.406 176.300 -0.000 0.000 1.135 80 R CA 1.677 57.778 56.100 0.001 0.000 0.967 80 R CB -0.306 29.993 30.300 -0.002 0.000 0.861 80 R HN 0.365 nan 8.270 nan 0.000 0.442 81 K N 0.457 120.857 120.400 -0.000 0.000 2.029 81 K HA -0.018 4.302 4.320 0.000 0.000 0.205 81 K C 2.064 178.664 176.600 0.001 0.000 1.042 81 K CA 1.300 57.586 56.287 -0.001 0.000 0.949 81 K CB -0.298 32.202 32.500 -0.001 0.000 0.740 81 K HN 0.158 nan 8.250 nan 0.000 0.442 82 S N 1.291 116.992 115.700 0.002 0.000 2.461 82 S HA -0.238 4.232 4.470 0.000 0.000 0.249 82 S C 1.789 176.390 174.600 0.002 0.000 1.012 82 S CA 1.316 59.518 58.200 0.003 0.000 0.982 82 S CB -0.348 62.855 63.200 0.004 0.000 0.764 82 S HN 0.246 nan 8.310 nan 0.000 0.506 83 R N -0.577 119.924 120.500 0.002 0.000 2.098 83 R HA 0.354 4.695 4.340 0.000 0.000 0.203 83 R C 2.327 178.628 176.300 0.001 0.000 1.166 83 R CA 0.284 56.385 56.100 0.001 0.000 1.090 83 R CB -0.748 29.553 30.300 0.002 0.000 0.992 83 R HN 0.244 nan 8.270 nan 0.000 0.477 84 L N 2.484 123.707 121.223 0.000 0.000 1.957 84 L HA -0.265 4.075 4.340 0.000 0.000 0.228 84 L C 2.258 179.127 176.870 -0.000 0.000 1.086 84 L CA 2.463 57.303 54.840 -0.000 0.000 0.796 84 L CB -0.776 41.283 42.059 -0.001 0.000 0.900 84 L HN 0.341 nan 8.230 nan 0.000 0.439 85 M N -1.544 118.056 119.600 -0.000 0.000 2.460 85 M HA -0.150 4.330 4.480 0.000 0.000 0.263 85 M C 2.151 178.451 176.300 0.000 0.000 1.071 85 M CA 1.519 56.819 55.300 -0.000 0.000 1.096 85 M CB -0.685 31.914 32.600 -0.001 0.000 1.408 85 M HN 0.212 nan 8.290 nan 0.000 0.463 86 R N 1.237 121.737 120.500 0.000 0.000 2.092 86 R HA -0.137 4.203 4.340 0.000 0.000 0.231 86 R C 2.072 178.372 176.300 0.001 0.000 1.119 86 R CA 1.665 57.766 56.100 0.001 0.000 0.970 86 R CB 0.003 30.303 30.300 0.001 0.000 0.864 86 R HN 0.301 nan 8.270 nan 0.000 0.440 87 K N -0.007 120.394 120.400 0.000 0.000 2.044 87 K HA -0.016 4.304 4.320 0.000 0.000 0.204 87 K C 1.839 178.439 176.600 0.000 0.000 1.049 87 K CA 1.324 57.611 56.287 0.000 0.000 0.945 87 K CB -0.252 32.249 32.500 0.000 0.000 0.724 87 K HN 0.016 nan 8.250 nan 0.000 0.440 88 V N 1.577 121.491 119.914 -0.000 0.000 2.226 88 V HA -0.391 3.729 4.120 0.000 0.000 0.254 88 V C 2.518 178.612 176.094 -0.000 0.000 1.065 88 V CA 2.576 64.876 62.300 -0.000 0.000 1.039 88 V CB -0.742 31.081 31.823 -0.000 0.000 0.653 88 V HN 0.444 nan 8.190 nan 0.000 0.450 89 R N 0.058 120.558 120.500 -0.000 0.000 2.113 89 R HA -0.236 4.104 4.340 0.000 0.000 0.244 89 R C 2.111 178.412 176.300 0.000 0.000 1.142 89 R CA 2.101 58.201 56.100 0.000 0.000 0.953 89 R CB -0.316 29.984 30.300 0.000 0.000 0.860 89 R HN 0.646 nan 8.270 nan 0.000 0.438 90 Q N -0.073 119.727 119.800 0.000 0.000 2.408 90 Q HA -0.004 4.336 4.340 0.000 0.000 0.214 90 Q C 0.908 176.908 176.000 0.000 0.000 0.957 90 Q CA 0.257 56.060 55.803 0.000 0.000 0.965 90 Q CB 0.327 29.066 28.738 0.000 0.000 0.991 90 Q HN 0.465 nan 8.270 nan 0.000 0.505 91 L N -1.887 119.336 121.223 0.000 0.000 2.953 91 L HA 0.099 4.439 4.340 0.000 0.000 0.258 91 L C 1.280 178.149 176.870 -0.000 0.000 1.100 91 L CA 0.155 54.995 54.840 0.000 0.000 0.971 91 L CB 0.468 42.527 42.059 -0.000 0.000 1.474 91 L HN 0.183 nan 8.230 nan 0.000 0.540 92 L N 0.715 121.938 121.223 -0.000 0.000 2.567 92 L HA 0.048 4.388 4.340 0.000 0.000 0.225 92 L C 2.073 178.943 176.870 -0.000 0.000 1.119 92 L CA 0.188 55.028 54.840 -0.000 0.000 0.871 92 L CB -0.093 41.966 42.059 -0.000 0.000 1.036 92 L HN 0.279 nan 8.230 nan 0.000 0.459 93 E N 1.619 121.819 120.200 0.000 0.000 2.526 93 E HA -0.090 4.260 4.350 0.000 0.000 0.198 93 E C 0.890 177.490 176.600 0.000 0.000 1.091 93 E CA 0.517 56.917 56.400 0.000 0.000 0.880 93 E CB 0.168 29.868 29.700 0.000 0.000 0.873 93 E HN 0.283 nan 8.360 nan 0.000 0.527 94 A N 0.489 123.309 122.820 0.000 0.000 3.163 94 A HA 0.674 4.994 4.320 0.000 0.000 0.283 94 A C 1.127 178.711 177.584 0.000 0.000 1.412 94 A CA 0.482 52.519 52.037 0.000 0.000 1.053 94 A CB -0.535 18.465 19.000 0.000 0.000 1.082 94 A HN 0.566 nan 8.150 nan 0.000 0.639 95 A N -1.177 121.643 122.820 0.000 0.000 1.321 95 A HA -0.147 4.173 4.320 0.000 0.000 0.205 95 A C 2.492 180.076 177.584 -0.000 0.000 0.631 95 A CA 1.190 53.227 52.037 -0.000 0.000 1.118 95 A CB -2.000 17.000 19.000 -0.000 0.000 1.462 95 A HN 1.996 nan 8.150 nan 0.000 0.721 96 G N 0.481 109.281 108.800 -0.000 0.000 2.830 96 G HA2 0.227 4.187 3.960 0.000 0.000 0.230 96 G HA3 0.227 4.187 3.960 0.000 0.000 0.230 96 G C 1.523 176.423 174.900 -0.000 0.000 1.172 96 G CA 3.270 48.370 45.100 -0.000 0.000 0.764 96 G HN 2.954 nan 8.290 nan 0.000 0.640 97 A N -1.589 121.231 122.820 -0.000 0.000 2.434 97 A HA 0.127 4.447 4.320 0.000 0.000 0.686 97 A C -1.586 175.998 177.584 -0.000 0.000 0.138 97 A CA 0.468 52.505 52.037 -0.000 0.000 0.027 97 A CB -1.193 17.807 19.000 -0.000 0.000 3.972 97 A HN 0.411 nan 8.150 nan 0.000 0.548 98 P HA 0.123 nan 4.420 nan 0.000 0.233 98 P C 1.145 178.445 177.300 -0.000 0.000 1.576 98 P CA 0.209 63.309 63.100 -0.000 0.000 0.962 98 P CB -0.245 31.455 31.700 -0.000 0.000 1.859 99 L N -0.942 120.281 121.223 -0.000 0.000 2.127 99 L HA -0.147 4.193 4.340 0.000 0.000 0.211 99 L C 0.889 177.759 176.870 -0.000 0.000 1.089 99 L CA 1.104 55.943 54.840 -0.000 0.000 0.757 99 L CB -0.386 41.673 42.059 -0.000 0.000 0.899 99 L HN 0.148 nan 8.230 nan 0.000 0.434 100 I N 0.379 120.949 120.570 -0.000 0.000 2.306 100 I HA 0.187 4.357 4.170 0.000 0.000 0.288 100 I C 0.970 177.087 176.117 -0.001 0.000 1.036 100 I CA -0.210 61.090 61.300 -0.001 0.000 1.221 100 I CB 0.895 38.894 38.000 -0.001 0.000 1.385 100 I HN -0.132 nan 8.210 nan 0.000 0.472 101 G N 5.140 113.939 108.800 -0.001 0.000 2.239 101 G HA2 0.357 4.317 3.960 0.000 0.000 0.278 101 G HA3 0.357 4.317 3.960 0.000 0.000 0.278 101 G C 0.490 175.389 174.900 -0.001 0.000 1.071 101 G CA 0.208 45.308 45.100 -0.001 0.000 1.198 101 G HN 0.798 nan 8.290 nan 0.000 0.410 102 G N 1.346 110.145 108.800 -0.001 0.000 3.122 102 G HA2 0.550 4.510 3.960 0.000 0.000 0.180 102 G HA3 0.550 4.510 3.960 0.000 0.000 0.180 102 G C 1.288 176.188 174.900 -0.001 0.000 1.279 102 G CA 0.243 45.343 45.100 -0.001 0.000 0.987 102 G HN 0.678 nan 8.290 nan 0.000 0.589 103 G N -0.505 108.294 108.800 -0.001 0.000 2.491 103 G HA2 -0.094 3.866 3.960 0.000 0.000 0.218 103 G HA3 -0.094 3.866 3.960 0.000 0.000 0.218 103 G C 1.009 175.908 174.900 -0.001 0.000 1.180 103 G CA 0.494 45.593 45.100 -0.001 0.000 0.774 103 G HN 0.483 nan 8.290 nan 0.000 0.562 104 L N 1.709 122.931 121.223 -0.001 0.000 2.483 104 L HA 0.349 4.689 4.340 0.000 0.000 0.276 104 L C 0.334 177.204 176.870 -0.000 0.000 1.213 104 L CA -0.270 54.570 54.840 -0.000 0.000 0.843 104 L CB 0.879 42.938 42.059 -0.000 0.000 1.107 104 L HN 0.302 nan 8.230 nan 0.000 0.487 105 S N 3.921 119.621 115.700 0.000 0.000 2.482 105 S HA 0.766 5.236 4.470 0.000 0.000 0.303 105 S C -0.056 174.544 174.600 0.000 0.000 1.091 105 S CA -0.558 57.642 58.200 0.000 0.000 1.057 105 S CB 1.730 64.930 63.200 0.000 0.000 1.031 105 S HN 0.929 nan 8.310 nan 0.000 0.485 106 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