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 3jyw_1_0 DATA FIRST_RESID 14 DATA SEQUENCE TKKFKRHHSD RYHRVAENWR KQKGIDSVVR RRFRGNISQP KIGYGSNKKT DATA SEQUENCE KFLSPSGHKT FLVANVKDLE TLTMHTKTYA AEIAHNISAK NRVVILARAK DATA SEQUENCE ALGIKVTNP 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 14 T HA 0.000 nan 4.350 nan 0.000 0.228 14 T C 0.000 174.667 174.700 -0.055 0.000 1.109 14 T CA 0.000 62.078 62.100 -0.037 0.000 1.349 14 T CB 0.000 68.856 68.868 -0.019 0.000 0.612 15 K N 2.696 123.039 120.400 -0.095 0.000 2.419 15 K HA 0.192 4.512 4.320 -0.000 0.000 0.282 15 K C -0.079 176.418 176.600 -0.173 0.000 1.056 15 K CA 0.431 56.619 56.287 -0.165 0.000 1.035 15 K CB 0.164 32.509 32.500 -0.257 0.000 0.921 15 K HN 0.358 nan 8.250 nan 0.000 0.472 16 K N 3.462 123.784 120.400 -0.130 0.000 2.098 16 K HA 0.277 4.597 4.320 -0.000 0.000 0.257 16 K C -0.368 176.146 176.600 -0.142 0.000 0.999 16 K CA -0.532 55.735 56.287 -0.034 0.000 0.924 16 K CB 0.676 33.171 32.500 -0.008 0.000 1.028 16 K HN 0.373 nan 8.250 nan 0.000 0.466 17 F N 0.895 120.761 119.950 -0.140 0.000 2.483 17 F HA 0.434 4.960 4.527 -0.000 0.000 0.329 17 F C 0.495 176.237 175.800 -0.096 0.000 1.064 17 F CA -0.503 57.401 58.000 -0.161 0.000 0.986 17 F CB 1.631 40.496 39.000 -0.226 0.000 1.218 17 F HN 0.240 nan 8.300 nan 0.000 0.484 18 K N 0.151 120.608 120.400 0.094 0.000 2.466 18 K HA 0.428 4.748 4.320 -0.000 0.000 0.277 18 K C -1.338 175.348 176.600 0.143 0.000 1.039 18 K CA -1.253 55.077 56.287 0.072 0.000 0.904 18 K CB 2.440 34.931 32.500 -0.016 0.000 1.506 18 K HN 0.476 nan 8.250 nan 0.000 0.441 19 R N 1.362 121.932 120.500 0.116 0.000 2.457 19 R HA 0.203 4.543 4.340 -0.000 0.000 0.284 19 R C -0.414 175.881 176.300 -0.008 0.000 1.024 19 R CA -0.448 55.698 56.100 0.076 0.000 1.025 19 R CB 0.570 30.886 30.300 0.026 0.000 1.063 19 R HN 0.562 nan 8.270 nan 0.000 0.493 20 H N 2.037 121.223 119.070 0.194 0.000 2.679 20 H HA 0.033 4.589 4.556 -0.000 0.000 0.369 20 H C 0.297 175.737 175.328 0.186 0.000 1.178 20 H CA 0.668 56.821 56.048 0.175 0.000 1.419 20 H CB 0.678 30.555 29.762 0.192 0.000 1.458 20 H HN 0.874 nan 8.280 nan 0.000 0.605 21 H N -0.802 118.367 119.070 0.165 0.000 3.415 21 H HA -0.210 4.346 4.556 -0.000 0.000 0.213 21 H C 1.752 177.104 175.328 0.040 0.000 1.091 21 H CA 0.967 57.069 56.048 0.089 0.000 1.182 21 H CB -1.023 28.795 29.762 0.093 0.000 1.160 21 H HN 0.533 nan 8.280 nan 0.000 0.319 22 S N -0.722 115.011 115.700 0.056 0.000 2.406 22 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 22 S C 1.735 176.271 174.600 -0.106 0.000 1.020 22 S CA 1.344 59.541 58.200 -0.006 0.000 0.965 22 S CB 0.114 63.315 63.200 0.002 0.000 0.798 22 S HN 0.516 nan 8.310 nan 0.000 0.488 23 D N 0.306 120.628 120.400 -0.131 0.000 2.317 23 D HA 0.001 4.641 4.640 -0.000 0.000 0.211 23 D C 2.035 178.158 176.300 -0.294 0.000 0.966 23 D CA 0.456 54.344 54.000 -0.187 0.000 0.876 23 D CB 0.002 40.719 40.800 -0.139 0.000 0.927 23 D HN 0.266 nan 8.370 nan 0.000 0.519 24 R N -0.655 119.634 120.500 -0.352 0.000 2.048 24 R HA 0.036 4.376 4.340 -0.000 0.000 0.224 24 R C 0.128 175.988 176.300 -0.734 0.000 1.163 24 R CA 1.168 56.975 56.100 -0.489 0.000 0.956 24 R CB 0.007 29.996 30.300 -0.520 0.000 0.849 24 R HN 0.043 nan 8.270 nan 0.000 0.435 25 Y N -2.200 118.042 120.300 -0.096 0.000 2.638 25 Y HA 0.240 4.790 4.550 -0.000 0.000 0.339 25 Y C 0.608 176.447 175.900 -0.102 0.000 1.084 25 Y CA -0.831 57.223 58.100 -0.075 0.000 1.068 25 Y CB 1.624 40.129 38.460 0.075 0.000 1.294 25 Y HN 0.101 nan 8.280 nan 0.000 0.480 26 H N -1.209 118.001 119.070 0.233 0.000 2.551 26 H HA 0.178 4.734 4.556 -0.000 0.000 0.266 26 H C 0.409 175.801 175.328 0.107 0.000 0.977 26 H CA 0.471 56.594 56.048 0.126 0.000 1.163 26 H CB 0.144 29.972 29.762 0.110 0.000 1.381 26 H HN 0.236 nan 8.280 nan 0.000 0.581 27 R N 1.121 121.759 120.500 0.230 0.000 3.732 27 R HA 0.203 4.543 4.340 -0.000 0.000 0.258 27 R C -0.840 175.526 176.300 0.110 0.000 1.661 27 R CA -0.072 56.115 56.100 0.145 0.000 1.424 27 R CB 0.228 30.599 30.300 0.118 0.000 1.308 27 R HN 0.005 nan 8.270 nan 0.000 0.634 28 V N 0.612 120.587 119.914 0.101 0.000 2.577 28 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 28 V C -0.135 175.992 176.094 0.055 0.000 1.042 28 V CA -1.255 61.090 62.300 0.075 0.000 0.872 28 V CB 1.827 33.702 31.823 0.087 0.000 0.998 28 V HN 0.299 nan 8.190 nan 0.000 0.423 29 A N 2.663 125.504 122.820 0.035 0.000 2.354 29 A HA 0.424 4.743 4.320 -0.000 0.000 0.281 29 A C 0.827 178.427 177.584 0.026 0.000 1.174 29 A CA -0.144 51.909 52.037 0.026 0.000 0.828 29 A CB 0.231 19.238 19.000 0.012 0.000 1.099 29 A HN 0.996 nan 8.150 nan 0.000 0.516 30 E N 2.357 122.579 120.200 0.037 0.000 2.481 30 E HA -0.050 4.299 4.350 -0.000 0.000 0.195 30 E C -0.066 176.580 176.600 0.077 0.000 1.047 30 E CA -0.030 56.401 56.400 0.050 0.000 0.867 30 E CB -0.032 29.694 29.700 0.042 0.000 0.858 30 E HN 0.870 nan 8.360 nan 0.000 0.513 31 N N 0.402 119.140 118.700 0.064 0.000 2.453 31 N HA -0.047 4.693 4.740 -0.000 0.000 0.253 31 N C -0.979 174.598 175.510 0.112 0.000 1.252 31 N CA -0.102 53.002 53.050 0.089 0.000 0.917 31 N CB 0.283 38.802 38.487 0.054 0.000 1.117 31 N HN 0.190 nan 8.380 nan 0.000 0.442 32 W N 2.958 124.254 121.300 -0.007 0.000 2.303 32 W HA 0.138 4.798 4.660 -0.000 0.000 0.318 32 W C -0.625 175.904 176.519 0.017 0.000 1.362 32 W CA -0.210 57.138 57.345 0.005 0.000 1.234 32 W CB 0.418 29.871 29.460 -0.011 0.000 1.248 32 W HN 0.336 nan 8.180 nan 0.000 0.546 33 R N 4.589 124.544 120.500 -0.908 0.000 2.787 33 R HA 0.286 4.626 4.340 -0.000 0.000 0.271 33 R C -0.263 175.354 176.300 -1.138 0.000 0.993 33 R CA -1.144 54.519 56.100 -0.729 0.000 0.993 33 R CB 1.697 31.747 30.300 -0.416 0.000 1.155 33 R HN 0.501 nan 8.270 nan 0.000 0.486 34 K N 1.872 121.965 120.400 -0.511 0.000 2.382 34 K HA -0.011 4.309 4.320 -0.000 0.000 0.275 34 K C -0.439 176.029 176.600 -0.221 0.000 1.009 34 K CA -0.109 56.033 56.287 -0.242 0.000 0.970 34 K CB 0.665 33.130 32.500 -0.057 0.000 0.934 34 K HN 0.241 nan 8.250 nan 0.000 0.479 35 Q N 4.070 123.843 119.800 -0.046 0.000 2.344 35 Q HA 0.043 4.383 4.340 -0.000 0.000 0.253 35 Q C 0.111 176.117 176.000 0.011 0.000 1.050 35 Q CA 0.288 56.092 55.803 0.002 0.000 0.912 35 Q CB 1.257 30.065 28.738 0.117 0.000 1.258 35 Q HN 0.572 nan 8.270 nan 0.000 0.443 36 K N 1.204 121.591 120.400 -0.022 0.000 2.019 36 K HA 0.008 4.327 4.320 -0.000 0.000 0.209 36 K C 1.457 178.055 176.600 -0.002 0.000 1.032 36 K CA 1.074 57.351 56.287 -0.017 0.000 0.947 36 K CB -0.102 32.378 32.500 -0.034 0.000 0.757 36 K HN 0.596 nan 8.250 nan 0.000 0.444 37 G N 1.462 110.257 108.800 -0.008 0.000 3.287 37 G HA2 0.028 3.988 3.960 -0.000 0.000 0.172 37 G HA3 0.028 3.988 3.960 -0.000 0.000 0.172 37 G C 0.814 175.715 174.900 0.001 0.000 1.922 37 G CA -0.313 44.784 45.100 -0.005 0.000 0.952 37 G HN 0.043 nan 8.290 nan 0.000 0.520 38 I N 0.113 120.681 120.570 -0.004 0.000 4.875 38 I HA 0.206 4.376 4.170 -0.000 0.000 0.158 38 I C 0.129 176.246 176.117 -0.000 0.000 1.419 38 I CA -0.112 61.187 61.300 -0.001 0.000 1.084 38 I CB 0.064 38.061 38.000 -0.006 0.000 1.724 38 I HN 0.206 nan 8.210 nan 0.000 0.854 39 D N 0.855 121.250 120.400 -0.007 0.000 2.341 39 D HA 0.216 4.855 4.640 -0.000 0.000 0.245 39 D C -0.784 175.507 176.300 -0.015 0.000 1.106 39 D CA 0.436 54.431 54.000 -0.008 0.000 0.905 39 D CB 1.129 41.919 40.800 -0.016 0.000 1.202 39 D HN 0.346 nan 8.370 nan 0.000 0.426 40 S N 1.512 117.206 115.700 -0.010 0.000 2.552 40 S HA 0.114 4.584 4.470 -0.000 0.000 0.272 40 S C 0.347 174.937 174.600 -0.017 0.000 1.150 40 S CA -0.729 57.453 58.200 -0.030 0.000 0.849 40 S CB 1.444 64.637 63.200 -0.012 0.000 1.113 40 S HN 0.175 nan 8.310 nan 0.000 0.458 41 V N 3.763 123.648 119.914 -0.048 0.000 2.515 41 V HA -0.045 4.075 4.120 -0.000 0.000 0.250 41 V C 1.905 178.059 176.094 0.100 0.000 1.058 41 V CA 2.568 64.858 62.300 -0.015 0.000 1.064 41 V CB -0.000 31.801 31.823 -0.036 0.000 0.675 41 V HN 0.983 nan 8.190 nan 0.000 0.461 42 V N -1.937 118.055 119.914 0.129 0.000 3.608 42 V HA 0.114 4.234 4.120 -0.000 0.000 0.269 42 V C 2.318 178.531 176.094 0.199 0.000 1.245 42 V CA 1.407 63.836 62.300 0.216 0.000 1.138 42 V CB -0.723 31.283 31.823 0.305 0.000 0.841 42 V HN 0.503 nan 8.190 nan 0.000 0.451 43 R N 2.386 122.976 120.500 0.150 0.000 2.061 43 R HA -0.073 4.267 4.340 -0.000 0.000 0.230 43 R C 2.420 178.784 176.300 0.106 0.000 1.140 43 R CA 1.950 58.129 56.100 0.131 0.000 0.940 43 R CB -0.217 30.137 30.300 0.089 0.000 0.839 43 R HN 0.676 nan 8.270 nan 0.000 0.429 44 R N 0.785 121.333 120.500 0.080 0.000 2.328 44 R HA 0.091 4.431 4.340 -0.000 0.000 0.206 44 R C -0.309 176.045 176.300 0.090 0.000 0.990 44 R CA 0.077 56.217 56.100 0.065 0.000 1.085 44 R CB -0.280 30.040 30.300 0.032 0.000 0.998 44 R HN 0.166 nan 8.270 nan 0.000 0.484 45 R N -0.117 120.462 120.500 0.132 0.000 1.272 45 R HA -0.184 4.156 4.340 -0.000 0.000 0.419 45 R C -1.937 174.513 176.300 0.250 0.000 1.318 45 R CA 0.342 56.540 56.100 0.163 0.000 1.012 45 R CB -0.738 29.634 30.300 0.120 0.000 3.123 45 R HN 0.351 nan 8.270 nan 0.000 0.502 46 F N 4.357 124.336 119.950 0.048 0.000 2.641 46 F HA 0.537 5.064 4.527 -0.000 0.000 0.308 46 F C -0.958 174.860 175.800 0.029 0.000 1.105 46 F CA -1.095 56.923 58.000 0.031 0.000 0.964 46 F CB 1.652 40.663 39.000 0.019 0.000 1.294 46 F HN 0.444 nan 8.300 nan 0.000 0.442 47 R N 3.568 123.754 120.500 -0.524 0.000 2.477 47 R HA 0.564 4.904 4.340 -0.000 0.000 0.285 47 R C 0.068 175.824 176.300 -0.906 0.000 1.415 47 R CA -0.006 55.791 56.100 -0.506 0.000 1.446 47 R CB 1.028 31.197 30.300 -0.219 0.000 1.110 47 R HN 0.940 nan 8.270 nan 0.000 0.590 48 G N 1.029 109.188 108.800 -1.067 0.000 3.584 48 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.152 48 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.152 48 G C -0.057 174.636 174.900 -0.346 0.000 1.298 48 G CA -0.358 44.256 45.100 -0.810 0.000 0.935 48 G HN 0.279 nan 8.290 nan 0.000 0.516 49 N N 2.796 121.438 118.700 -0.098 0.000 2.968 49 N HA 0.358 5.098 4.740 -0.000 0.000 0.271 49 N C 0.996 176.522 175.510 0.026 0.000 1.174 49 N CA 0.510 53.602 53.050 0.069 0.000 1.096 49 N CB -0.152 38.482 38.487 0.246 0.000 1.403 49 N HN 0.861 nan 8.380 nan 0.000 0.522 50 I N -2.477 117.965 120.570 -0.214 0.000 9.134 50 I HA -0.353 3.817 4.170 -0.000 0.000 0.127 50 I C -0.892 175.023 176.117 -0.336 0.000 1.824 50 I CA 0.275 61.299 61.300 -0.460 0.000 2.098 50 I CB -0.863 36.776 38.000 -0.603 0.000 3.884 50 I HN 0.186 nan 8.210 nan 0.000 0.188 51 S N -0.683 114.792 115.700 -0.375 0.000 2.740 51 S HA 0.522 4.992 4.470 -0.000 0.000 0.300 51 S C -1.102 173.518 174.600 0.033 0.000 1.147 51 S CA -0.435 57.737 58.200 -0.047 0.000 0.871 51 S CB 1.677 64.912 63.200 0.058 0.000 1.173 51 S HN 0.799 nan 8.310 nan 0.000 0.510 52 Q N 1.306 121.160 119.800 0.089 0.000 2.278 52 Q HA 0.395 4.735 4.340 -0.000 0.000 0.257 52 Q C -2.676 173.297 176.000 -0.044 0.000 0.928 52 Q CA -2.068 53.727 55.803 -0.015 0.000 0.932 52 Q CB 0.672 29.527 28.738 0.194 0.000 1.221 52 Q HN 0.154 nan 8.270 nan 0.000 0.434 53 P HA 0.049 nan 4.420 nan 0.000 0.270 53 P C -1.177 176.120 177.300 -0.005 0.000 1.242 53 P CA 0.381 63.327 63.100 -0.256 0.000 0.768 53 P CB 0.561 31.920 31.700 -0.569 0.000 0.820 54 K N 2.201 122.687 120.400 0.142 0.000 2.303 54 K HA 0.437 4.756 4.320 -0.000 0.000 0.233 54 K C 0.841 177.475 176.600 0.056 0.000 1.046 54 K CA -1.029 55.308 56.287 0.083 0.000 0.895 54 K CB 1.219 33.747 32.500 0.047 0.000 1.220 54 K HN 0.242 nan 8.250 nan 0.000 0.470 55 I N 1.334 121.913 120.570 0.016 0.000 3.564 55 I HA -0.042 4.127 4.170 -0.000 0.000 0.294 55 I C 1.324 177.422 176.117 -0.032 0.000 1.289 55 I CA 0.626 61.926 61.300 0.001 0.000 1.325 55 I CB -0.101 37.900 38.000 0.003 0.000 1.039 55 I HN 0.847 nan 8.210 nan 0.000 0.474 56 G N 0.049 108.795 108.800 -0.090 0.000 2.408 56 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.215 56 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.215 56 G C 0.462 175.233 174.900 -0.215 0.000 1.156 56 G CA 0.127 45.114 45.100 -0.188 0.000 0.793 56 G HN 0.324 nan 8.290 nan 0.000 0.535 57 Y N 0.041 120.315 120.300 -0.044 0.000 2.298 57 Y HA 0.445 4.995 4.550 -0.000 0.000 0.329 57 Y C 1.093 176.948 175.900 -0.075 0.000 1.293 57 Y CA 0.486 58.549 58.100 -0.061 0.000 1.388 57 Y CB 1.068 39.469 38.460 -0.099 0.000 1.309 57 Y HN 0.514 nan 8.280 nan 0.000 0.544 58 G N 0.264 109.134 108.800 0.117 0.000 2.541 58 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.686 58 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.686 58 G C -1.144 173.766 174.900 0.017 0.000 1.286 58 G CA -0.903 44.212 45.100 0.024 0.000 0.894 58 G HN 0.590 nan 8.290 nan 0.000 0.575 59 S N 0.108 115.807 115.700 -0.001 0.000 2.632 59 S HA 0.582 5.052 4.470 -0.000 0.000 0.271 59 S C 0.690 175.292 174.600 0.004 0.000 1.260 59 S CA -0.308 57.893 58.200 0.001 0.000 1.010 59 S CB 1.071 64.268 63.200 -0.005 0.000 0.965 59 S HN 0.718 nan 8.310 nan 0.000 0.534 60 N N 0.698 119.401 118.700 0.006 0.000 2.478 60 N HA 0.248 4.988 4.740 -0.000 0.000 0.275 60 N C -0.369 175.147 175.510 0.010 0.000 1.221 60 N CA -0.722 52.331 53.050 0.005 0.000 0.979 60 N CB 0.515 39.004 38.487 0.003 0.000 1.202 60 N HN 0.473 nan 8.380 nan 0.000 0.564 61 K N 1.445 121.850 120.400 0.008 0.000 2.111 61 K HA 0.053 4.373 4.320 -0.000 0.000 0.249 61 K C -0.314 176.294 176.600 0.013 0.000 1.157 61 K CA 0.376 56.670 56.287 0.012 0.000 1.048 61 K CB 0.013 32.518 32.500 0.009 0.000 1.498 61 K HN 0.485 nan 8.250 nan 0.000 0.344 62 K N 0.506 120.916 120.400 0.017 0.000 2.954 62 K HA 0.031 4.351 4.320 -0.000 0.000 0.181 62 K C 0.118 176.733 176.600 0.025 0.000 2.022 62 K CA 0.478 56.775 56.287 0.017 0.000 1.440 62 K CB 0.232 32.739 32.500 0.012 0.000 2.298 62 K HN 0.294 nan 8.250 nan 0.000 0.597 63 T N -0.205 114.366 114.554 0.028 0.000 2.892 63 T HA 0.736 5.085 4.350 -0.000 0.000 0.280 63 T C -1.634 173.099 174.700 0.056 0.000 1.004 63 T CA 0.078 62.201 62.100 0.038 0.000 0.950 63 T CB 0.759 69.644 68.868 0.027 0.000 1.309 63 T HN 0.239 nan 8.240 nan 0.000 0.592 64 K N 0.373 120.820 120.400 0.078 0.000 3.518 64 K HA 0.198 4.518 4.320 -0.000 0.000 0.460 64 K C -1.951 174.783 176.600 0.223 0.000 1.259 64 K CA -0.198 56.160 56.287 0.117 0.000 0.994 64 K CB -1.253 31.325 32.500 0.129 0.000 1.161 64 K HN 0.693 nan 8.250 nan 0.000 0.446 65 F N 3.128 123.085 119.950 0.011 0.000 2.163 65 F HA -0.124 4.403 4.527 -0.000 0.000 0.525 65 F C -1.265 174.543 175.800 0.014 0.000 1.293 65 F CA -0.004 58.008 58.000 0.019 0.000 1.683 65 F CB -0.151 38.870 39.000 0.035 0.000 2.694 65 F HN 0.431 nan 8.300 nan 0.000 0.723 66 L N 4.348 125.661 121.223 0.150 0.000 2.335 66 L HA 0.920 5.260 4.340 -0.000 0.000 0.268 66 L C 0.283 177.222 176.870 0.114 0.000 1.016 66 L CA 0.257 55.147 54.840 0.083 0.000 0.805 66 L CB 2.062 44.106 42.059 -0.026 0.000 1.311 66 L HN 0.729 nan 8.230 nan 0.000 0.456 67 S N -1.150 114.544 115.700 -0.011 0.000 2.680 67 S HA 0.379 4.849 4.470 -0.000 0.000 0.276 67 S C -2.640 171.801 174.600 -0.266 0.000 1.189 67 S CA -0.610 57.514 58.200 -0.126 0.000 0.909 67 S CB 0.982 64.142 63.200 -0.067 0.000 1.227 67 S HN 0.419 nan 8.310 nan 0.000 0.501 68 P HA 0.229 nan 4.420 nan 0.000 0.255 68 P C 0.415 177.518 177.300 -0.328 0.000 1.301 68 P CA 0.429 63.314 63.100 -0.357 0.000 0.817 68 P CB -0.245 31.215 31.700 -0.399 0.000 1.259 69 S N -3.181 112.289 115.700 -0.383 0.000 3.101 69 S HA 0.424 4.894 4.470 -0.000 0.000 0.252 69 S C 1.195 175.507 174.600 -0.480 0.000 0.920 69 S CA 0.165 58.100 58.200 -0.443 0.000 1.158 69 S CB -0.619 62.229 63.200 -0.586 0.000 1.125 69 S HN 0.214 nan 8.310 nan 0.000 0.608 70 G N 1.921 110.594 108.800 -0.212 0.000 2.203 70 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.263 70 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.263 70 G C -0.240 174.724 174.900 0.107 0.000 1.012 70 G CA 0.385 45.464 45.100 -0.034 0.000 0.749 70 G HN 0.684 nan 8.290 nan 0.000 0.512 71 H N 0.169 119.293 119.070 0.091 0.000 2.562 71 H HA 0.542 5.097 4.556 -0.000 0.000 0.314 71 H C 0.655 176.050 175.328 0.112 0.000 1.079 71 H CA -0.493 55.613 56.048 0.097 0.000 1.349 71 H CB 1.312 31.156 29.762 0.138 0.000 1.432 71 H HN 0.106 nan 8.280 nan 0.000 0.479 72 K N 1.043 121.483 120.400 0.065 0.000 2.154 72 K HA 0.217 4.537 4.320 -0.000 0.000 0.264 72 K C 0.726 177.250 176.600 -0.127 0.000 1.008 72 K CA -0.414 55.670 56.287 -0.338 0.000 0.937 72 K CB 0.877 33.027 32.500 -0.584 0.000 1.002 72 K HN 0.485 nan 8.250 nan 0.000 0.469 73 T N 0.604 115.092 114.554 -0.110 0.000 2.824 73 T HA 0.569 4.918 4.350 -0.000 0.000 0.277 73 T C -1.324 173.429 174.700 0.088 0.000 0.975 73 T CA -0.430 61.715 62.100 0.075 0.000 0.966 73 T CB 0.143 69.114 68.868 0.172 0.000 1.054 73 T HN 0.319 nan 8.240 nan 0.000 0.533 74 F N 3.012 122.955 119.950 -0.013 0.000 2.607 74 F HA 0.472 4.999 4.527 -0.000 0.000 0.322 74 F C -1.621 174.185 175.800 0.011 0.000 1.176 74 F CA -1.271 56.720 58.000 -0.015 0.000 0.977 74 F CB 1.059 40.040 39.000 -0.031 0.000 1.242 74 F HN 0.243 nan 8.300 nan 0.000 0.465 75 L N 7.280 128.051 121.223 -0.753 0.000 2.325 75 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 75 L C -0.030 176.445 176.870 -0.660 0.000 1.089 75 L CA -0.425 54.115 54.840 -0.499 0.000 0.836 75 L CB 0.582 42.444 42.059 -0.328 0.000 1.184 75 L HN 0.537 nan 8.230 nan 0.000 0.444 76 V N 4.787 124.570 119.914 -0.219 0.000 2.220 76 V HA 0.508 4.628 4.120 -0.000 0.000 0.265 76 V C 1.045 177.129 176.094 -0.017 0.000 1.078 76 V CA 0.014 62.304 62.300 -0.016 0.000 0.872 76 V CB 0.852 32.792 31.823 0.195 0.000 1.121 76 V HN 0.948 nan 8.190 nan 0.000 0.460 77 A N 6.014 128.805 122.820 -0.049 0.000 1.889 77 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 77 A C 1.035 178.617 177.584 -0.004 0.000 1.315 77 A CA 1.526 53.546 52.037 -0.028 0.000 0.611 77 A CB -0.562 18.415 19.000 -0.038 0.000 0.950 77 A HN 0.897 nan 8.150 nan 0.000 0.477 78 N N -1.622 117.079 118.700 0.001 0.000 2.495 78 N HA 0.315 5.055 4.740 -0.000 0.000 0.294 78 N C -0.191 175.331 175.510 0.021 0.000 1.276 78 N CA -0.061 52.993 53.050 0.007 0.000 0.973 78 N CB 0.634 39.123 38.487 0.004 0.000 1.143 78 N HN 0.148 nan 8.380 nan 0.000 0.589 79 V N -0.310 119.615 119.914 0.018 0.000 3.350 79 V HA 0.076 4.196 4.120 -0.000 0.000 0.354 79 V C 1.514 177.624 176.094 0.027 0.000 1.257 79 V CA 0.328 62.642 62.300 0.023 0.000 1.323 79 V CB -1.620 30.212 31.823 0.014 0.000 1.201 79 V HN 0.728 nan 8.190 nan 0.000 0.447 80 K N 0.495 120.916 120.400 0.035 0.000 1.974 80 K HA -0.008 4.312 4.320 -0.000 0.000 0.211 80 K C 0.256 176.885 176.600 0.048 0.000 1.039 80 K CA 1.357 57.667 56.287 0.038 0.000 0.947 80 K CB 0.190 32.714 32.500 0.041 0.000 0.735 80 K HN 0.430 nan 8.250 nan 0.000 0.441 81 D N 1.047 121.494 120.400 0.078 0.000 2.446 81 D HA 0.103 4.743 4.640 -0.000 0.000 0.251 81 D C 0.144 176.508 176.300 0.107 0.000 1.137 81 D CA -0.060 53.988 54.000 0.080 0.000 0.890 81 D CB 1.788 42.643 40.800 0.091 0.000 1.071 81 D HN 0.206 nan 8.370 nan 0.000 0.528 82 L N 1.277 122.538 121.223 0.064 0.000 2.200 82 L HA 0.057 4.396 4.340 -0.000 0.000 0.200 82 L C 0.678 177.564 176.870 0.026 0.000 1.072 82 L CA 0.605 55.483 54.840 0.063 0.000 0.787 82 L CB 0.473 42.555 42.059 0.039 0.000 0.957 82 L HN 0.096 nan 8.230 nan 0.000 0.459 83 E N 0.497 120.696 120.200 -0.002 0.000 1.775 83 E HA 0.011 4.361 4.350 -0.000 0.000 0.266 83 E C 0.248 176.807 176.600 -0.069 0.000 1.191 83 E CA 0.244 56.626 56.400 -0.031 0.000 1.048 83 E CB 0.544 30.230 29.700 -0.023 0.000 1.081 83 E HN 0.242 nan 8.360 nan 0.000 0.434 84 T N 0.813 115.293 114.554 -0.123 0.000 3.285 84 T HA 0.001 4.351 4.350 -0.000 0.000 0.263 84 T C -0.040 174.467 174.700 -0.321 0.000 0.836 84 T CA -0.371 61.583 62.100 -0.243 0.000 0.849 84 T CB -0.078 68.585 68.868 -0.342 0.000 1.252 84 T HN 0.250 nan 8.240 nan 0.000 0.617 85 L N 4.496 125.582 121.223 -0.228 0.000 2.453 85 L HA 0.513 4.853 4.340 -0.000 0.000 0.272 85 L C 0.813 177.602 176.870 -0.135 0.000 1.182 85 L CA 0.812 55.559 54.840 -0.155 0.000 0.858 85 L CB 0.986 43.047 42.059 0.004 0.000 1.120 85 L HN 0.486 nan 8.230 nan 0.000 0.474 86 T N 1.683 116.150 114.554 -0.145 0.000 2.864 86 T HA 0.627 4.976 4.350 -0.000 0.000 0.276 86 T C 0.219 174.758 174.700 -0.268 0.000 1.006 86 T CA -0.275 61.712 62.100 -0.189 0.000 0.970 86 T CB 0.968 69.763 68.868 -0.122 0.000 1.420 86 T HN 0.638 nan 8.240 nan 0.000 0.601 87 M N -0.202 119.080 119.600 -0.530 0.000 4.045 87 M HA 0.496 4.975 4.480 -0.000 0.000 0.498 87 M C -0.832 175.077 176.300 -0.652 0.000 1.896 87 M CA -0.711 54.296 55.300 -0.488 0.000 0.626 87 M CB 0.451 32.822 32.600 -0.382 0.000 1.458 87 M HN 0.572 nan 8.290 nan 0.000 0.556 88 H N -0.713 118.269 119.070 -0.146 0.000 2.356 88 H HA 0.308 4.864 4.556 -0.000 0.000 0.149 88 H C 1.011 176.144 175.328 -0.325 0.000 1.057 88 H CA 0.968 56.923 56.048 -0.155 0.000 1.093 88 H CB 0.155 29.863 29.762 -0.089 0.000 0.960 88 H HN 0.310 nan 8.280 nan 0.000 0.316 89 T N 1.426 115.900 114.554 -0.134 0.000 3.065 89 T HA 0.090 4.440 4.350 -0.000 0.000 0.252 89 T C 0.468 174.996 174.700 -0.287 0.000 1.099 89 T CA 0.639 62.610 62.100 -0.214 0.000 1.063 89 T CB 0.235 69.073 68.868 -0.049 0.000 0.948 89 T HN -0.061 nan 8.240 nan 0.000 0.506 90 K N 1.501 121.759 120.400 -0.236 0.000 2.724 90 K HA 0.400 4.720 4.320 -0.000 0.000 0.198 90 K C 0.547 177.051 176.600 -0.159 0.000 1.099 90 K CA -0.106 56.103 56.287 -0.129 0.000 1.025 90 K CB 0.712 33.186 32.500 -0.044 0.000 1.509 90 K HN -0.023 nan 8.250 nan 0.000 0.564 91 T N -0.932 113.490 114.554 -0.221 0.000 3.056 91 T HA 0.037 4.387 4.350 -0.000 0.000 0.241 91 T C 0.892 175.646 174.700 0.090 0.000 1.006 91 T CA 0.459 62.513 62.100 -0.077 0.000 1.115 91 T CB -0.222 68.618 68.868 -0.046 0.000 0.939 91 T HN 0.362 nan 8.240 nan 0.000 0.462 92 Y N 2.059 122.474 120.300 0.191 0.000 2.197 92 Y HA 0.558 5.108 4.550 -0.000 0.000 0.281 92 Y C 1.258 177.229 175.900 0.120 0.000 1.099 92 Y CA 0.337 58.546 58.100 0.181 0.000 1.092 92 Y CB -0.172 38.425 38.460 0.228 0.000 1.028 92 Y HN 0.129 nan 8.280 nan 0.000 0.489 93 A N 0.253 123.301 122.820 0.380 0.000 2.362 93 A HA 0.597 4.917 4.320 -0.000 0.000 0.276 93 A C -0.399 177.275 177.584 0.150 0.000 1.153 93 A CA 0.316 52.505 52.037 0.254 0.000 0.813 93 A CB -0.627 18.552 19.000 0.297 0.000 1.081 93 A HN 0.680 nan 8.150 nan 0.000 0.507 94 A N 3.668 126.550 122.820 0.103 0.000 3.024 94 A HA 0.458 4.777 4.320 -0.000 0.000 0.251 94 A C -0.305 177.316 177.584 0.061 0.000 1.267 94 A CA -0.474 51.613 52.037 0.083 0.000 1.050 94 A CB -0.355 18.676 19.000 0.051 0.000 1.400 94 A HN 0.791 nan 8.150 nan 0.000 0.756 95 E N 0.497 120.728 120.200 0.052 0.000 2.602 95 E HA 0.586 4.936 4.350 -0.000 0.000 0.255 95 E C 0.573 177.180 176.600 0.012 0.000 1.268 95 E CA -0.774 55.645 56.400 0.032 0.000 1.007 95 E CB 0.862 30.582 29.700 0.033 0.000 1.208 95 E HN 0.414 nan 8.360 nan 0.000 0.584 96 I N -0.688 119.889 120.570 0.013 0.000 5.604 96 I HA 0.566 4.736 4.170 -0.000 0.000 0.236 96 I C -0.075 176.038 176.117 -0.007 0.000 0.847 96 I CA -0.388 60.916 61.300 0.007 0.000 2.148 96 I CB -0.892 37.122 38.000 0.025 0.000 1.448 96 I HN 0.534 nan 8.210 nan 0.000 0.484 97 A N -0.573 122.262 122.820 0.024 0.000 2.590 97 A HA 0.294 4.613 4.320 -0.000 0.000 0.309 97 A C -0.072 177.557 177.584 0.076 0.000 1.039 97 A CA -0.484 51.574 52.037 0.035 0.000 0.824 97 A CB -0.124 18.876 19.000 0.000 0.000 1.247 97 A HN 0.607 nan 8.150 nan 0.000 0.394 98 H N 1.543 120.606 119.070 -0.013 0.000 2.431 98 H HA -0.048 4.508 4.556 -0.000 0.000 0.295 98 H C 1.403 176.727 175.328 -0.007 0.000 1.038 98 H CA 1.774 57.817 56.048 -0.008 0.000 1.360 98 H CB 0.424 30.183 29.762 -0.005 0.000 1.433 98 H HN 0.832 nan 8.280 nan 0.000 0.536 99 N N 0.357 119.087 118.700 0.050 0.000 2.289 99 N HA -0.077 4.663 4.740 -0.000 0.000 0.184 99 N C -0.017 175.473 175.510 -0.034 0.000 1.016 99 N CA 0.455 53.506 53.050 0.001 0.000 0.872 99 N CB 0.121 38.620 38.487 0.020 0.000 0.973 99 N HN 0.127 nan 8.380 nan 0.000 0.433 100 I N 1.314 121.866 120.570 -0.031 0.000 2.416 100 I HA 0.015 4.185 4.170 -0.000 0.000 0.288 100 I C 0.588 176.667 176.117 -0.063 0.000 1.051 100 I CA -0.665 60.614 61.300 -0.035 0.000 1.375 100 I CB 0.681 38.669 38.000 -0.020 0.000 1.407 100 I HN 0.094 nan 8.210 nan 0.000 0.516 101 S N 4.901 120.566 115.700 -0.059 0.000 2.549 101 S HA 0.023 4.493 4.470 -0.000 0.000 0.278 101 S C 1.425 175.981 174.600 -0.074 0.000 1.344 101 S CA -0.041 58.117 58.200 -0.071 0.000 1.025 101 S CB 0.450 63.623 63.200 -0.045 0.000 0.851 101 S HN 0.768 nan 8.310 nan 0.000 0.530 102 A N 1.758 124.529 122.820 -0.082 0.000 2.019 102 A HA -0.101 4.218 4.320 -0.000 0.000 0.219 102 A C 2.170 179.732 177.584 -0.037 0.000 1.164 102 A CA 1.718 53.716 52.037 -0.065 0.000 0.644 102 A CB -0.806 18.157 19.000 -0.061 0.000 0.805 102 A HN 0.981 nan 8.150 nan 0.000 0.449 103 K N -0.256 120.125 120.400 -0.032 0.000 2.009 103 K HA -0.212 4.107 4.320 -0.000 0.000 0.210 103 K C 1.703 178.293 176.600 -0.016 0.000 1.049 103 K CA 1.810 58.085 56.287 -0.021 0.000 0.929 103 K CB -0.223 32.266 32.500 -0.019 0.000 0.714 103 K HN 0.402 nan 8.250 nan 0.000 0.440 104 N N 0.703 119.392 118.700 -0.019 0.000 2.171 104 N HA -0.079 4.661 4.740 -0.000 0.000 0.184 104 N C 1.781 177.285 175.510 -0.009 0.000 1.021 104 N CA 0.971 54.014 53.050 -0.012 0.000 0.854 104 N CB -0.163 38.316 38.487 -0.012 0.000 0.994 104 N HN 0.218 nan 8.380 nan 0.000 0.426 105 R N 0.339 120.830 120.500 -0.016 0.000 2.094 105 R HA -0.076 4.264 4.340 -0.000 0.000 0.239 105 R C 2.049 178.348 176.300 -0.001 0.000 1.137 105 R CA 1.225 57.321 56.100 -0.007 0.000 0.943 105 R CB -0.575 29.717 30.300 -0.014 0.000 0.850 105 R HN 0.045 nan 8.270 nan 0.000 0.433 106 V N 0.399 120.310 119.914 -0.005 0.000 2.490 106 V HA -0.192 3.928 4.120 -0.000 0.000 0.250 106 V C 2.278 178.372 176.094 -0.001 0.000 1.061 106 V CA 1.448 63.746 62.300 -0.003 0.000 1.064 106 V CB -0.222 31.598 31.823 -0.005 0.000 0.670 106 V HN 0.155 nan 8.190 nan 0.000 0.461 107 V N -0.190 119.723 119.914 -0.002 0.000 2.358 107 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 107 V C 2.274 178.371 176.094 0.004 0.000 1.047 107 V CA 1.602 63.903 62.300 0.000 0.000 1.035 107 V CB -0.412 31.411 31.823 -0.000 0.000 0.658 107 V HN 0.378 nan 8.190 nan 0.000 0.452 108 I N -0.313 120.261 120.570 0.007 0.000 2.252 108 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 108 I C 2.373 178.497 176.117 0.012 0.000 1.102 108 I CA 1.633 62.942 61.300 0.014 0.000 1.385 108 I CB -1.130 36.882 38.000 0.020 0.000 1.064 108 I HN 0.269 nan 8.210 nan 0.000 0.414 109 L N 0.905 122.134 121.223 0.009 0.000 2.131 109 L HA -0.151 4.189 4.340 -0.000 0.000 0.210 109 L C 2.511 179.381 176.870 -0.000 0.000 1.092 109 L CA 1.241 56.084 54.840 0.005 0.000 0.759 109 L CB -0.589 41.472 42.059 0.004 0.000 0.903 109 L HN 0.187 nan 8.230 nan 0.000 0.435 110 A N -1.186 121.634 122.820 -0.000 0.000 2.239 110 A HA -0.084 4.236 4.320 -0.000 0.000 0.209 110 A C 2.347 179.929 177.584 -0.004 0.000 1.171 110 A CA 0.869 52.905 52.037 -0.003 0.000 0.768 110 A CB -0.245 18.754 19.000 -0.002 0.000 0.790 110 A HN 0.224 nan 8.150 nan 0.000 0.478 111 R N -1.624 118.875 120.500 -0.001 0.000 2.215 111 R HA 0.293 4.633 4.340 -0.000 0.000 0.190 111 R C 2.204 178.501 176.300 -0.005 0.000 0.968 111 R CA 1.140 57.239 56.100 -0.003 0.000 1.122 111 R CB -0.484 29.818 30.300 0.002 0.000 1.151 111 R HN 0.373 nan 8.270 nan 0.000 0.582 112 A N 1.483 124.303 122.820 0.001 0.000 1.841 112 A HA -0.141 4.178 4.320 -0.000 0.000 0.214 112 A C 2.081 179.657 177.584 -0.014 0.000 1.195 112 A CA 1.683 53.720 52.037 0.001 0.000 0.611 112 A CB -0.413 18.597 19.000 0.017 0.000 0.835 112 A HN 0.249 nan 8.150 nan 0.000 0.443 113 K N -0.324 120.067 120.400 -0.015 0.000 2.283 113 K HA 0.072 4.392 4.320 -0.000 0.000 0.202 113 K C 1.278 177.863 176.600 -0.026 0.000 1.048 113 K CA 0.857 57.129 56.287 -0.025 0.000 0.948 113 K CB -0.207 32.279 32.500 -0.024 0.000 0.742 113 K HN 0.362 nan 8.250 nan 0.000 0.458 114 A N 0.942 123.750 122.820 -0.020 0.000 2.412 114 A HA 0.165 4.485 4.320 -0.000 0.000 0.253 114 A C 1.165 178.735 177.584 -0.024 0.000 1.334 114 A CA -0.037 51.988 52.037 -0.019 0.000 0.929 114 A CB -0.310 18.682 19.000 -0.014 0.000 0.983 114 A HN 0.243 nan 8.150 nan 0.000 0.508 115 L N -1.223 119.980 121.223 -0.033 0.000 2.194 115 L HA 0.352 4.692 4.340 -0.000 0.000 0.197 115 L C 1.443 178.285 176.870 -0.047 0.000 1.106 115 L CA 1.155 55.968 54.840 -0.045 0.000 0.785 115 L CB 0.044 42.066 42.059 -0.063 0.000 0.960 115 L HN 0.522 nan 8.230 nan 0.000 0.465 116 G N 0.514 109.282 108.800 -0.052 0.000 3.268 116 G HA2 0.199 4.159 3.960 -0.000 0.000 0.233 116 G HA3 0.199 4.159 3.960 -0.000 0.000 0.233 116 G C -0.676 174.191 174.900 -0.055 0.000 3.485 116 G CA -0.311 44.762 45.100 -0.046 0.000 0.718 116 G HN 0.220 nan 8.290 nan 0.000 0.371 117 I N -3.284 117.252 120.570 -0.057 0.000 3.191 117 I HA 0.791 4.960 4.170 -0.000 0.000 0.313 117 I C -0.629 175.442 176.117 -0.077 0.000 1.193 117 I CA -1.615 59.647 61.300 -0.065 0.000 0.968 117 I CB 2.243 40.200 38.000 -0.071 0.000 1.262 117 I HN 0.042 nan 8.210 nan 0.000 0.456 118 K N 1.806 122.135 120.400 -0.119 0.000 2.098 118 K HA 0.764 5.084 4.320 -0.000 0.000 0.261 118 K C -1.458 175.042 176.600 -0.166 0.000 0.987 118 K CA -0.525 55.646 56.287 -0.193 0.000 0.916 118 K CB 1.738 33.998 32.500 -0.400 0.000 1.039 118 K HN 0.586 nan 8.250 nan 0.000 0.455 119 V N 2.019 121.850 119.914 -0.138 0.000 2.971 119 V HA 0.102 4.222 4.120 -0.000 0.000 0.309 119 V C 1.175 177.218 176.094 -0.085 0.000 1.130 119 V CA -0.679 61.570 62.300 -0.084 0.000 0.964 119 V CB 1.659 33.462 31.823 -0.033 0.000 1.029 119 V HN 1.102 nan 8.190 nan 0.000 0.427 120 T N 1.287 115.814 114.554 -0.044 0.000 2.622 120 T HA -0.159 4.191 4.350 -0.000 0.000 0.266 120 T C 0.691 175.385 174.700 -0.009 0.000 1.047 120 T CA 1.591 63.682 62.100 -0.015 0.000 1.159 120 T CB -0.684 68.201 68.868 0.030 0.000 0.863 120 T HN 0.896 nan 8.240 nan 0.000 0.422 121 N N 3.636 122.337 118.700 0.003 0.000 2.482 121 N HA 0.406 5.146 4.740 -0.000 0.000 0.260 121 N C -2.498 173.013 175.510 0.001 0.000 1.236 121 N CA -1.513 51.544 53.050 0.010 0.000 0.938 121 N CB 0.273 38.777 38.487 0.028 0.000 1.128 121 N HN 0.230 nan 8.380 nan 0.000 0.448 122 P HA 0.000 nan 4.420 nan 0.000 0.216 122 P CA 0.000 63.098 63.100 -0.003 0.000 0.800 122 P CB 0.000 31.701 31.700 0.001 0.000 0.726