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 3k1s_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXXTTAEQ IPFQLILNSG NARSFAXEAL QFAKQGKXAE ADEAXVKAKE DATA SEQUENCE AINEAHHFQT ELIQSEARGE KTEISVLLIH AQDHLXNAIT VKELAAEFID DATA SEQUENCE LYKKLEAKG 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 -2 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.638 174.600 0.064 0.000 1.055 -2 S CA 0.000 58.242 58.200 0.070 0.000 1.107 -2 S CB 0.000 63.224 63.200 0.041 0.000 0.593 -1 N N 1.009 119.739 118.700 0.049 0.000 2.223 -1 N HA 0.125 4.864 4.740 -0.000 0.000 0.185 -1 N C 1.112 176.631 175.510 0.015 0.000 1.016 -1 N CA 1.504 54.572 53.050 0.030 0.000 0.863 -1 N CB -1.138 37.363 38.487 0.024 0.000 0.983 -1 N HN 0.921 nan 8.380 nan 0.000 0.429 4 T N -0.107 114.472 114.554 0.043 0.000 2.652 4 T HA -0.073 4.277 4.350 -0.000 0.000 0.267 4 T C 2.429 177.167 174.700 0.064 0.000 1.039 4 T CA 1.944 64.074 62.100 0.049 0.000 1.153 4 T CB -1.218 67.675 68.868 0.042 0.000 0.863 4 T HN 1.319 nan 8.240 nan 0.000 0.428 5 A N 2.096 124.950 122.820 0.057 0.000 1.948 5 A HA -0.168 4.151 4.320 -0.000 0.000 0.220 5 A C 2.222 179.846 177.584 0.067 0.000 1.177 5 A CA 1.849 53.922 52.037 0.058 0.000 0.636 5 A CB -0.876 18.151 19.000 0.045 0.000 0.815 5 A HN 0.741 nan 8.150 nan 0.000 0.449 6 E N -0.435 119.812 120.200 0.080 0.000 2.472 6 E HA -0.167 4.183 4.350 -0.000 0.000 0.200 6 E C 1.905 178.627 176.600 0.204 0.000 1.046 6 E CA 0.643 57.111 56.400 0.112 0.000 0.871 6 E CB -0.130 29.648 29.700 0.130 0.000 0.806 6 E HN 0.757 nan 8.360 nan 0.000 0.533 7 Q N 0.082 119.981 119.800 0.165 0.000 2.230 7 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 7 Q C 2.075 178.141 176.000 0.111 0.000 0.963 7 Q CA 0.553 56.469 55.803 0.188 0.000 0.866 7 Q CB 0.165 28.960 28.738 0.096 0.000 0.931 7 Q HN 0.309 nan 8.270 nan 0.000 0.452 8 I N 0.980 121.573 120.570 0.039 0.000 2.127 8 I HA -0.190 3.980 4.170 -0.000 0.000 0.241 8 I C -0.663 175.372 176.117 -0.137 0.000 1.075 8 I CA 1.411 62.674 61.300 -0.062 0.000 1.334 8 I CB -2.455 35.558 38.000 0.021 0.000 1.040 8 I HN 0.068 nan 8.210 nan 0.000 0.405 9 P HA -0.169 nan 4.420 nan 0.000 0.215 9 P C 1.976 179.134 177.300 -0.236 0.000 1.157 9 P CA 1.591 64.571 63.100 -0.200 0.000 0.874 9 P CB -0.182 31.343 31.700 -0.291 0.000 0.790 10 F N -0.329 119.560 119.950 -0.101 0.000 2.126 10 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 10 F C 2.529 178.220 175.800 -0.182 0.000 1.096 10 F CA 1.382 59.317 58.000 -0.108 0.000 1.255 10 F CB -1.167 37.783 39.000 -0.082 0.000 0.997 10 F HN -0.056 nan 8.300 nan 0.000 0.479 11 Q N 0.125 119.842 119.800 -0.138 0.000 2.079 11 Q HA -0.117 4.223 4.340 -0.000 0.000 0.200 11 Q C 2.548 178.298 176.000 -0.417 0.000 0.974 11 Q CA 1.165 56.712 55.803 -0.427 0.000 0.840 11 Q CB -0.703 27.372 28.738 -1.105 0.000 0.898 11 Q HN 0.460 nan 8.270 nan 0.000 0.430 12 L N 0.174 121.177 121.223 -0.367 0.000 2.083 12 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 12 L C 2.376 179.194 176.870 -0.087 0.000 1.083 12 L CA 0.890 55.634 54.840 -0.159 0.000 0.752 12 L CB -0.352 41.653 42.059 -0.091 0.000 0.899 12 L HN 0.170 nan 8.230 nan 0.000 0.433 13 I N -0.904 119.600 120.570 -0.110 0.000 2.286 13 I HA -0.281 3.889 4.170 -0.000 0.000 0.245 13 I C 2.437 178.474 176.117 -0.133 0.000 1.104 13 I CA 0.724 61.936 61.300 -0.147 0.000 1.397 13 I CB -0.171 37.742 38.000 -0.146 0.000 1.072 13 I HN 0.196 nan 8.210 nan 0.000 0.417 14 L N 1.230 122.410 121.223 -0.073 0.000 1.970 14 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 14 L C 2.215 179.068 176.870 -0.028 0.000 1.071 14 L CA 2.047 56.861 54.840 -0.044 0.000 0.751 14 L CB -0.915 41.137 42.059 -0.012 0.000 0.889 14 L HN 0.243 nan 8.230 nan 0.000 0.432 15 N N -0.978 117.729 118.700 0.012 0.000 2.106 15 N HA -0.134 4.606 4.740 -0.000 0.000 0.188 15 N C 1.796 177.341 175.510 0.058 0.000 1.029 15 N CA 1.611 54.706 53.050 0.076 0.000 0.848 15 N CB -0.244 38.342 38.487 0.165 0.000 1.007 15 N HN 0.360 nan 8.380 nan 0.000 0.423 16 S N 0.561 116.282 115.700 0.034 0.000 2.370 16 S HA -0.102 4.368 4.470 -0.000 0.000 0.226 16 S C 2.087 176.678 174.600 -0.014 0.000 1.033 16 S CA 1.338 59.556 58.200 0.030 0.000 1.011 16 S CB -0.710 62.511 63.200 0.035 0.000 0.852 16 S HN 0.537 nan 8.310 nan 0.000 0.457 17 G N 2.527 111.273 108.800 -0.091 0.000 2.421 17 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.216 17 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.216 17 G C 1.352 176.183 174.900 -0.115 0.000 1.171 17 G CA 0.841 45.858 45.100 -0.137 0.000 0.775 17 G HN 0.426 nan 8.290 nan 0.000 0.543 18 N N 1.287 119.921 118.700 -0.110 0.000 2.166 18 N HA -0.053 4.687 4.740 -0.000 0.000 0.186 18 N C 2.451 177.890 175.510 -0.119 0.000 1.019 18 N CA 1.204 54.133 53.050 -0.202 0.000 0.856 18 N CB -0.522 37.882 38.487 -0.137 0.000 0.993 18 N HN 0.325 nan 8.380 nan 0.000 0.426 19 A N 1.394 124.254 122.820 0.066 0.000 1.858 19 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 19 A C 2.278 179.931 177.584 0.115 0.000 1.190 19 A CA 1.614 53.752 52.037 0.169 0.000 0.617 19 A CB -0.590 18.489 19.000 0.131 0.000 0.827 19 A HN 0.291 nan 8.150 nan 0.000 0.443 20 R N -0.263 120.262 120.500 0.043 0.000 2.081 20 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 20 R C 2.288 178.588 176.300 -0.000 0.000 1.131 20 R CA 1.863 57.982 56.100 0.032 0.000 0.960 20 R CB -0.371 29.943 30.300 0.023 0.000 0.856 20 R HN 0.463 nan 8.270 nan 0.000 0.436 21 S N 0.287 115.940 115.700 -0.078 0.000 2.370 21 S HA -0.127 4.343 4.470 -0.000 0.000 0.226 21 S C 1.550 176.094 174.600 -0.093 0.000 1.033 21 S CA 1.362 59.474 58.200 -0.146 0.000 1.011 21 S CB -0.328 62.707 63.200 -0.275 0.000 0.852 21 S HN 0.258 nan 8.310 nan 0.000 0.457 22 F N 2.026 121.982 119.950 0.011 0.000 2.134 22 F HA 0.146 4.672 4.527 -0.000 0.000 0.299 22 F C 1.785 177.605 175.800 0.033 0.000 1.097 22 F CA -0.046 57.973 58.000 0.032 0.000 1.264 22 F CB -1.203 37.824 39.000 0.046 0.000 1.001 22 F HN 0.100 nan 8.300 nan 0.000 0.479 26 A N 1.653 124.519 122.820 0.077 0.000 1.902 26 A HA -0.077 4.242 4.320 -0.000 0.000 0.217 26 A C 2.090 179.746 177.584 0.120 0.000 1.181 26 A CA 1.389 53.560 52.037 0.223 0.000 0.623 26 A CB -0.556 18.566 19.000 0.203 0.000 0.818 26 A HN 0.241 nan 8.150 nan 0.000 0.443 27 L N -0.805 120.443 121.223 0.041 0.000 1.989 27 L HA -0.278 4.061 4.340 -0.000 0.000 0.211 27 L C 2.795 179.608 176.870 -0.095 0.000 1.071 27 L CA 2.466 57.311 54.840 0.008 0.000 0.749 27 L CB -0.337 41.698 42.059 -0.041 0.000 0.890 27 L HN 0.548 nan 8.230 nan 0.000 0.431 28 Q N -0.462 119.236 119.800 -0.170 0.000 2.096 28 Q HA -0.241 4.099 4.340 -0.000 0.000 0.204 28 Q C 1.871 177.759 176.000 -0.187 0.000 0.982 28 Q CA 2.137 57.799 55.803 -0.235 0.000 0.850 28 Q CB -0.409 28.145 28.738 -0.307 0.000 0.901 28 Q HN 0.483 nan 8.270 nan 0.000 0.422 29 F N 0.194 120.101 119.950 -0.073 0.000 2.069 29 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 29 F C 2.384 178.121 175.800 -0.105 0.000 1.113 29 F CA 1.178 59.139 58.000 -0.065 0.000 1.214 29 F CB -1.354 37.631 39.000 -0.024 0.000 0.978 29 F HN 0.231 nan 8.300 nan 0.000 0.474 30 A N -0.401 122.474 122.820 0.091 0.000 1.908 30 A HA -0.263 4.057 4.320 -0.000 0.000 0.218 30 A C 2.299 179.701 177.584 -0.304 0.000 1.181 30 A CA 1.928 53.950 52.037 -0.025 0.000 0.627 30 A CB -0.872 18.163 19.000 0.058 0.000 0.818 30 A HN 0.359 nan 8.150 nan 0.000 0.445 31 K N -0.585 119.481 120.400 -0.557 0.000 2.211 31 K HA -0.169 4.151 4.320 -0.000 0.000 0.204 31 K C 1.707 178.086 176.600 -0.368 0.000 1.047 31 K CA 1.623 57.382 56.287 -0.879 0.000 0.935 31 K CB -0.121 32.010 32.500 -0.615 0.000 0.728 31 K HN 0.658 nan 8.250 nan 0.000 0.452 32 Q N -1.263 118.435 119.800 -0.170 0.000 2.360 32 Q HA 0.094 4.434 4.340 -0.000 0.000 0.202 32 Q C 0.592 176.580 176.000 -0.019 0.000 0.915 32 Q CA 0.392 56.161 55.803 -0.056 0.000 0.943 32 Q CB 0.903 29.647 28.738 0.011 0.000 1.064 32 Q HN 0.547 nan 8.270 nan 0.000 0.511 33 G N 1.360 110.141 108.800 -0.032 0.000 2.148 33 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.254 33 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.254 33 G C 0.087 174.996 174.900 0.014 0.000 0.981 33 G CA 0.265 45.369 45.100 0.007 0.000 0.670 33 G HN 0.213 nan 8.290 nan 0.000 0.528 37 E N 1.192 121.239 120.200 -0.255 0.000 2.107 37 E HA 0.142 4.492 4.350 -0.000 0.000 0.191 37 E C 2.117 178.546 176.600 -0.285 0.000 0.982 37 E CA 1.475 57.580 56.400 -0.491 0.000 0.809 37 E CB -0.241 28.793 29.700 -1.110 0.000 0.756 37 E HN 0.689 nan 8.360 nan 0.000 0.459 38 A N 1.349 124.131 122.820 -0.063 0.000 1.858 38 A HA -0.219 4.101 4.320 -0.000 0.000 0.216 38 A C 1.679 179.311 177.584 0.081 0.000 1.190 38 A CA 1.807 53.934 52.037 0.149 0.000 0.617 38 A CB -0.609 18.483 19.000 0.153 0.000 0.827 38 A HN 0.105 nan 8.150 nan 0.000 0.443 39 D N -0.607 119.807 120.400 0.024 0.000 2.116 39 D HA -0.189 4.451 4.640 -0.000 0.000 0.193 39 D C 1.866 178.160 176.300 -0.011 0.000 0.998 39 D CA 1.675 55.681 54.000 0.010 0.000 0.836 39 D CB -0.381 40.415 40.800 -0.005 0.000 0.951 39 D HN 0.731 nan 8.370 nan 0.000 0.449 40 E N 0.313 120.490 120.200 -0.040 0.000 2.106 40 E HA -0.018 4.332 4.350 -0.000 0.000 0.192 40 E C 0.882 177.438 176.600 -0.073 0.000 0.984 40 E CA 0.424 56.785 56.400 -0.065 0.000 0.806 40 E CB 0.116 29.763 29.700 -0.088 0.000 0.750 40 E HN 0.188 nan 8.360 nan 0.000 0.458 44 K N 1.300 121.526 120.400 -0.290 0.000 2.097 44 K HA 0.080 4.400 4.320 -0.000 0.000 0.205 44 K C 2.152 178.545 176.600 -0.345 0.000 1.050 44 K CA 1.475 57.430 56.287 -0.553 0.000 0.938 44 K CB -0.199 31.516 32.500 -1.309 0.000 0.718 44 K HN 0.526 nan 8.250 nan 0.000 0.442 45 A N 2.124 124.870 122.820 -0.123 0.000 1.873 45 A HA -0.272 4.047 4.320 -0.000 0.000 0.218 45 A C 2.074 179.707 177.584 0.083 0.000 1.193 45 A CA 2.043 54.166 52.037 0.143 0.000 0.629 45 A CB -0.464 18.626 19.000 0.150 0.000 0.826 45 A HN 0.110 nan 8.150 nan 0.000 0.447 46 K N 0.322 120.733 120.400 0.019 0.000 2.044 46 K HA -0.177 4.143 4.320 -0.000 0.000 0.210 46 K C 1.802 178.408 176.600 0.009 0.000 1.049 46 K CA 2.266 58.557 56.287 0.007 0.000 0.927 46 K CB -0.562 31.930 32.500 -0.013 0.000 0.713 46 K HN 0.647 nan 8.250 nan 0.000 0.443 47 E N -0.589 119.608 120.200 -0.004 0.000 2.085 47 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 47 E C 1.897 178.538 176.600 0.068 0.000 0.994 47 E CA 1.202 57.611 56.400 0.016 0.000 0.801 47 E CB -0.209 29.484 29.700 -0.011 0.000 0.743 47 E HN 0.463 nan 8.360 nan 0.000 0.453 48 A N 0.913 123.802 122.820 0.116 0.000 1.930 48 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 48 A C 2.133 179.797 177.584 0.133 0.000 1.175 48 A CA 0.900 53.042 52.037 0.174 0.000 0.627 48 A CB -0.462 18.709 19.000 0.285 0.000 0.815 48 A HN 0.136 nan 8.150 nan 0.000 0.443 49 I N 0.234 120.862 120.570 0.097 0.000 2.286 49 I HA -0.269 3.901 4.170 -0.000 0.000 0.248 49 I C 2.094 178.235 176.117 0.039 0.000 1.115 49 I CA 1.071 62.411 61.300 0.067 0.000 1.392 49 I CB -0.384 37.636 38.000 0.032 0.000 1.065 49 I HN 0.286 nan 8.210 nan 0.000 0.418 50 N N 0.673 119.371 118.700 -0.004 0.000 2.069 50 N HA -0.185 4.555 4.740 -0.000 0.000 0.191 50 N C 1.761 177.165 175.510 -0.176 0.000 1.031 50 N CA 1.228 54.220 53.050 -0.097 0.000 0.852 50 N CB -0.306 38.141 38.487 -0.066 0.000 1.018 50 N HN 0.336 nan 8.380 nan 0.000 0.423 51 E N 0.791 121.015 120.200 0.040 0.000 2.077 51 E HA -0.072 4.278 4.350 -0.000 0.000 0.193 51 E C 1.890 178.643 176.600 0.254 0.000 0.989 51 E CA 0.905 57.422 56.400 0.195 0.000 0.800 51 E CB -0.293 29.553 29.700 0.243 0.000 0.746 51 E HN 0.352 nan 8.360 nan 0.000 0.452 52 A N 1.191 124.163 122.820 0.253 0.000 1.933 52 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 52 A C 2.094 179.851 177.584 0.288 0.000 1.175 52 A CA 1.595 53.835 52.037 0.339 0.000 0.628 52 A CB -0.852 18.270 19.000 0.202 0.000 0.814 52 A HN 0.356 nan 8.150 nan 0.000 0.444 53 H N -1.232 117.845 119.070 0.013 0.000 2.387 53 H HA -0.180 4.375 4.556 -0.000 0.000 0.299 53 H C 1.935 177.227 175.328 -0.059 0.000 1.090 53 H CA 1.715 57.731 56.048 -0.054 0.000 1.332 53 H CB -0.113 29.561 29.762 -0.147 0.000 1.386 53 H HN 0.607 nan 8.280 nan 0.000 0.516 54 H N -0.150 118.880 119.070 -0.066 0.000 2.353 54 H HA -0.163 4.393 4.556 -0.000 0.000 0.298 54 H C 2.247 177.396 175.328 -0.298 0.000 1.103 54 H CA 1.582 57.477 56.048 -0.256 0.000 1.293 54 H CB -0.756 28.793 29.762 -0.356 0.000 1.372 54 H HN 0.402 nan 8.280 nan 0.000 0.501 55 F N 0.887 120.883 119.950 0.078 0.000 2.206 55 F HA -0.128 4.399 4.527 -0.000 0.000 0.298 55 F C 2.843 178.634 175.800 -0.014 0.000 1.090 55 F CA 0.902 58.923 58.000 0.036 0.000 1.323 55 F CB -0.434 38.595 39.000 0.049 0.000 1.028 55 F HN 0.070 nan 8.300 nan 0.000 0.492 56 Q N 0.734 120.608 119.800 0.123 0.000 2.030 56 Q HA -0.168 4.172 4.340 -0.000 0.000 0.204 56 Q C 2.118 178.084 176.000 -0.057 0.000 0.986 56 Q CA 2.848 58.664 55.803 0.022 0.000 0.843 56 Q CB -0.901 27.836 28.738 -0.002 0.000 0.904 56 Q HN 0.360 nan 8.270 nan 0.000 0.420 57 T N 0.376 114.819 114.554 -0.185 0.000 2.684 57 T HA -0.190 4.160 4.350 -0.000 0.000 0.267 57 T C 1.571 176.238 174.700 -0.055 0.000 1.036 57 T CA 1.500 63.509 62.100 -0.152 0.000 1.148 57 T CB -0.457 68.285 68.868 -0.210 0.000 0.863 57 T HN 0.356 nan 8.240 nan 0.000 0.436 58 E N 0.913 121.092 120.200 -0.034 0.000 2.118 58 E HA -0.109 4.241 4.350 -0.000 0.000 0.195 58 E C 1.915 178.530 176.600 0.025 0.000 0.992 58 E CA 0.750 57.151 56.400 0.001 0.000 0.804 58 E CB -0.576 29.133 29.700 0.014 0.000 0.741 58 E HN 0.343 nan 8.360 nan 0.000 0.458 59 L N -0.023 121.225 121.223 0.041 0.000 2.007 59 L HA -0.091 4.249 4.340 -0.000 0.000 0.205 59 L C 2.091 178.976 176.870 0.025 0.000 1.073 59 L CA 1.387 56.254 54.840 0.045 0.000 0.744 59 L CB -0.643 41.452 42.059 0.060 0.000 0.898 59 L HN 0.180 nan 8.230 nan 0.000 0.435 60 I N -0.430 120.150 120.570 0.015 0.000 2.151 60 I HA -0.314 3.856 4.170 -0.000 0.000 0.243 60 I C 2.569 178.691 176.117 0.009 0.000 1.080 60 I CA 1.461 62.767 61.300 0.011 0.000 1.339 60 I CB -1.518 36.486 38.000 0.007 0.000 1.039 60 I HN 0.434 nan 8.210 nan 0.000 0.409 61 Q N 1.093 120.896 119.800 0.004 0.000 2.084 61 Q HA -0.135 4.205 4.340 -0.000 0.000 0.202 61 Q C 2.379 178.385 176.000 0.008 0.000 0.978 61 Q CA 2.055 57.861 55.803 0.004 0.000 0.844 61 Q CB -0.288 28.450 28.738 -0.001 0.000 0.898 61 Q HN 0.412 nan 8.270 nan 0.000 0.426 62 S N 0.664 116.372 115.700 0.013 0.000 2.380 62 S HA -0.266 4.204 4.470 -0.000 0.000 0.229 62 S C 1.714 176.323 174.600 0.014 0.000 1.050 62 S CA 1.726 59.935 58.200 0.016 0.000 1.100 62 S CB -0.427 62.786 63.200 0.023 0.000 0.984 62 S HN 0.520 nan 8.310 nan 0.000 0.434 63 E N 0.993 121.202 120.200 0.014 0.000 2.058 63 E HA -0.170 4.180 4.350 -0.000 0.000 0.194 63 E C 2.439 179.045 176.600 0.010 0.000 0.997 63 E CA 1.052 57.459 56.400 0.012 0.000 0.801 63 E CB -0.340 29.368 29.700 0.013 0.000 0.746 63 E HN 0.529 nan 8.360 nan 0.000 0.450 64 A N 1.569 124.395 122.820 0.010 0.000 1.948 64 A HA -0.232 4.088 4.320 -0.000 0.000 0.220 64 A C 2.029 179.617 177.584 0.008 0.000 1.177 64 A CA 1.436 53.478 52.037 0.008 0.000 0.636 64 A CB -0.494 18.511 19.000 0.008 0.000 0.815 64 A HN 0.113 nan 8.150 nan 0.000 0.449 65 R N -1.716 118.788 120.500 0.008 0.000 2.280 65 R HA 0.099 4.439 4.340 -0.000 0.000 0.207 65 R C 1.317 177.622 176.300 0.008 0.000 1.043 65 R CA 0.618 56.723 56.100 0.008 0.000 1.006 65 R CB -0.210 30.095 30.300 0.008 0.000 0.885 65 R HN 0.796 nan 8.270 nan 0.000 0.467 66 G N 1.479 110.284 108.800 0.008 0.000 2.131 66 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.223 66 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.223 66 G C -0.388 174.518 174.900 0.009 0.000 0.990 66 G CA -0.246 44.859 45.100 0.008 0.000 0.671 66 G HN 0.376 nan 8.290 nan 0.000 0.521 67 E N 0.646 120.853 120.200 0.011 0.000 1.893 67 E HA 0.357 4.706 4.350 -0.000 0.000 0.269 67 E C 0.496 177.104 176.600 0.014 0.000 1.129 67 E CA -0.541 55.866 56.400 0.013 0.000 0.904 67 E CB 0.548 30.257 29.700 0.015 0.000 1.077 67 E HN 0.244 nan 8.360 nan 0.000 0.407 68 K N 2.205 122.612 120.400 0.012 0.000 2.453 68 K HA 0.013 4.333 4.320 -0.000 0.000 0.280 68 K C -0.486 176.123 176.600 0.014 0.000 1.045 68 K CA 0.317 56.611 56.287 0.012 0.000 1.059 68 K CB 0.387 32.893 32.500 0.010 0.000 0.901 68 K HN 0.145 nan 8.250 nan 0.000 0.475 69 T N 4.378 118.940 114.554 0.014 0.000 2.897 69 T HA 0.072 4.422 4.350 -0.000 0.000 0.294 69 T C -0.575 174.133 174.700 0.012 0.000 1.004 69 T CA -0.423 61.687 62.100 0.016 0.000 1.106 69 T CB 0.785 69.664 68.868 0.017 0.000 0.949 69 T HN 0.569 nan 8.240 nan 0.000 0.520 70 E N 3.277 123.485 120.200 0.013 0.000 2.217 70 E HA 0.126 4.475 4.350 -0.000 0.000 0.279 70 E C -0.374 176.229 176.600 0.005 0.000 1.068 70 E CA -0.360 56.046 56.400 0.010 0.000 0.882 70 E CB 0.064 29.771 29.700 0.012 0.000 1.039 70 E HN 0.296 nan 8.360 nan 0.000 0.418 71 I N 4.424 124.996 120.570 0.003 0.000 2.371 71 I HA 0.188 4.358 4.170 -0.000 0.000 0.290 71 I C 0.307 176.421 176.117 -0.005 0.000 1.028 71 I CA -0.074 61.225 61.300 -0.001 0.000 1.345 71 I CB 0.018 38.018 38.000 0.000 0.000 1.407 71 I HN 0.582 nan 8.210 nan 0.000 0.501 72 S N 4.628 120.321 115.700 -0.011 0.000 2.627 72 S HA 0.517 4.987 4.470 -0.000 0.000 0.283 72 S C 0.725 175.312 174.600 -0.022 0.000 1.127 72 S CA -0.805 57.385 58.200 -0.018 0.000 0.863 72 S CB 1.925 65.111 63.200 -0.024 0.000 1.121 72 S HN 0.219 nan 8.310 nan 0.000 0.479 73 V N 1.040 120.938 119.914 -0.028 0.000 2.282 73 V HA -0.161 3.959 4.120 -0.000 0.000 0.249 73 V C 2.366 178.444 176.094 -0.025 0.000 1.057 73 V CA 2.268 64.549 62.300 -0.032 0.000 1.032 73 V CB -0.993 30.799 31.823 -0.053 0.000 0.645 73 V HN 0.804 nan 8.190 nan 0.000 0.447 74 L N -0.578 120.610 121.223 -0.057 0.000 2.046 74 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 74 L C 2.197 179.037 176.870 -0.050 0.000 1.077 74 L CA 1.840 56.632 54.840 -0.080 0.000 0.747 74 L CB -0.649 41.280 42.059 -0.218 0.000 0.896 74 L HN 0.324 nan 8.230 nan 0.000 0.432 75 L N -0.624 120.565 121.223 -0.057 0.000 2.046 75 L HA -0.198 4.141 4.340 -0.000 0.000 0.208 75 L C 2.306 179.172 176.870 -0.007 0.000 1.077 75 L CA 1.849 56.666 54.840 -0.039 0.000 0.747 75 L CB -0.517 41.525 42.059 -0.028 0.000 0.896 75 L HN 0.287 nan 8.230 nan 0.000 0.432 76 I N -1.244 119.330 120.570 0.008 0.000 2.179 76 I HA -0.317 3.853 4.170 -0.000 0.000 0.242 76 I C 2.508 178.645 176.117 0.035 0.000 1.088 76 I CA 1.454 62.763 61.300 0.016 0.000 1.357 76 I CB -0.519 37.489 38.000 0.014 0.000 1.051 76 I HN 0.392 nan 8.210 nan 0.000 0.409 77 H N 1.171 120.206 119.070 -0.058 0.000 2.352 77 H HA -0.144 4.412 4.556 -0.000 0.000 0.299 77 H C 2.177 177.499 175.328 -0.010 0.000 1.097 77 H CA 1.727 57.737 56.048 -0.063 0.000 1.311 77 H CB -0.099 29.641 29.762 -0.036 0.000 1.377 77 H HN 0.303 nan 8.280 nan 0.000 0.504 78 A N 0.431 123.263 122.820 0.021 0.000 1.908 78 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 78 A C 2.296 179.870 177.584 -0.018 0.000 1.181 78 A CA 1.718 53.747 52.037 -0.012 0.000 0.627 78 A CB -0.413 18.557 19.000 -0.050 0.000 0.818 78 A HN 0.491 nan 8.150 nan 0.000 0.445 79 Q N -0.041 119.746 119.800 -0.021 0.000 2.084 79 Q HA -0.174 4.166 4.340 -0.000 0.000 0.202 79 Q C 1.573 177.550 176.000 -0.040 0.000 0.978 79 Q CA 1.611 57.407 55.803 -0.013 0.000 0.844 79 Q CB -0.503 28.232 28.738 -0.005 0.000 0.898 79 Q HN 0.634 nan 8.270 nan 0.000 0.426 80 D N -0.168 120.172 120.400 -0.100 0.000 2.104 80 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 80 D C 1.877 178.057 176.300 -0.201 0.000 0.994 80 D CA 1.010 54.910 54.000 -0.167 0.000 0.830 80 D CB -0.201 40.453 40.800 -0.244 0.000 0.959 80 D HN 0.347 nan 8.370 nan 0.000 0.452 81 H N 0.050 119.006 119.070 -0.191 0.000 2.353 81 H HA -0.062 4.493 4.556 -0.000 0.000 0.300 81 H C 1.342 176.624 175.328 -0.078 0.000 1.090 81 H CA 0.272 56.220 56.048 -0.166 0.000 1.327 81 H CB -0.534 29.093 29.762 -0.224 0.000 1.383 81 H HN 0.147 nan 8.280 nan 0.000 0.508 85 A N 1.303 124.154 122.820 0.052 0.000 1.908 85 A HA 0.017 4.337 4.320 -0.000 0.000 0.218 85 A C 2.027 179.643 177.584 0.054 0.000 1.181 85 A CA 1.562 53.635 52.037 0.059 0.000 0.627 85 A CB -0.878 18.161 19.000 0.065 0.000 0.818 85 A HN 0.396 nan 8.150 nan 0.000 0.445 86 I N -0.638 119.957 120.570 0.043 0.000 2.226 86 I HA -0.234 3.935 4.170 -0.000 0.000 0.245 86 I C 2.611 178.748 176.117 0.033 0.000 1.100 86 I CA 1.797 63.116 61.300 0.031 0.000 1.374 86 I CB -0.572 37.440 38.000 0.019 0.000 1.057 86 I HN 0.256 nan 8.210 nan 0.000 0.413 87 T N 0.305 114.879 114.554 0.033 0.000 2.777 87 T HA -0.115 4.235 4.350 -0.000 0.000 0.266 87 T C 2.008 176.742 174.700 0.056 0.000 1.040 87 T CA 1.287 63.409 62.100 0.036 0.000 1.141 87 T CB -0.221 68.664 68.868 0.029 0.000 0.868 87 T HN 0.094 nan 8.240 nan 0.000 0.444 88 V N 1.659 121.611 119.914 0.063 0.000 2.343 88 V HA -0.167 3.953 4.120 -0.000 0.000 0.247 88 V C 2.498 178.651 176.094 0.098 0.000 1.051 88 V CA 1.660 64.010 62.300 0.084 0.000 1.036 88 V CB -0.550 31.314 31.823 0.069 0.000 0.654 88 V HN 0.445 nan 8.190 nan 0.000 0.451 89 K N 0.252 120.701 120.400 0.082 0.000 2.032 89 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 89 K C 2.245 178.893 176.600 0.079 0.000 1.048 89 K CA 2.199 58.537 56.287 0.085 0.000 0.927 89 K CB -0.185 32.357 32.500 0.070 0.000 0.712 89 K HN 0.570 nan 8.250 nan 0.000 0.441 90 E N 0.375 120.610 120.200 0.059 0.000 2.110 90 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 90 E C 2.022 178.652 176.600 0.051 0.000 0.988 90 E CA 1.144 57.569 56.400 0.043 0.000 0.804 90 E CB 0.027 29.741 29.700 0.024 0.000 0.745 90 E HN 0.355 nan 8.360 nan 0.000 0.458 91 L N -0.157 121.113 121.223 0.080 0.000 2.209 91 L HA 0.040 4.379 4.340 -0.000 0.000 0.207 91 L C 2.574 179.572 176.870 0.213 0.000 1.094 91 L CA 0.606 55.500 54.840 0.090 0.000 0.790 91 L CB -0.299 41.834 42.059 0.124 0.000 0.932 91 L HN 0.170 nan 8.230 nan 0.000 0.447 92 A N 0.508 123.490 122.820 0.269 0.000 1.933 92 A HA -0.182 4.137 4.320 -0.000 0.000 0.218 92 A C 2.566 180.299 177.584 0.248 0.000 1.175 92 A CA 1.653 53.887 52.037 0.327 0.000 0.628 92 A CB -0.627 18.491 19.000 0.197 0.000 0.814 92 A HN 0.376 nan 8.150 nan 0.000 0.444 93 A N -0.316 122.594 122.820 0.149 0.000 1.948 93 A HA -0.208 4.112 4.320 -0.000 0.000 0.220 93 A C 1.930 179.565 177.584 0.085 0.000 1.177 93 A CA 1.924 54.023 52.037 0.103 0.000 0.636 93 A CB -0.392 18.645 19.000 0.061 0.000 0.815 93 A HN 0.475 nan 8.150 nan 0.000 0.449 94 E N -0.984 119.240 120.200 0.040 0.000 2.158 94 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 94 E C 1.679 178.225 176.600 -0.091 0.000 0.982 94 E CA 0.642 57.003 56.400 -0.065 0.000 0.823 94 E CB -0.455 29.146 29.700 -0.166 0.000 0.766 94 E HN 0.685 nan 8.360 nan 0.000 0.468 95 F N 1.065 121.051 119.950 0.060 0.000 2.134 95 F HA -0.106 4.421 4.527 -0.000 0.000 0.299 95 F C 2.334 178.251 175.800 0.196 0.000 1.097 95 F CA 0.830 58.890 58.000 0.099 0.000 1.264 95 F CB -0.492 38.605 39.000 0.163 0.000 1.001 95 F HN -0.041 nan 8.300 nan 0.000 0.479 96 I N -0.322 120.469 120.570 0.368 0.000 2.226 96 I HA -0.291 3.879 4.170 -0.000 0.000 0.245 96 I C 2.029 178.273 176.117 0.213 0.000 1.100 96 I CA 1.438 62.917 61.300 0.297 0.000 1.374 96 I CB -0.472 37.647 38.000 0.200 0.000 1.057 96 I HN 0.016 nan 8.210 nan 0.000 0.413 97 D N 0.542 121.017 120.400 0.125 0.000 2.144 97 D HA -0.154 4.486 4.640 -0.000 0.000 0.199 97 D C 1.959 178.287 176.300 0.048 0.000 0.984 97 D CA 0.977 55.018 54.000 0.068 0.000 0.834 97 D CB -0.138 40.677 40.800 0.025 0.000 0.955 97 D HN 0.121 nan 8.370 nan 0.000 0.465 98 L N -0.356 120.875 121.223 0.014 0.000 2.093 98 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 98 L C 1.761 178.588 176.870 -0.071 0.000 1.085 98 L CA 1.603 56.401 54.840 -0.070 0.000 0.755 98 L CB -0.782 41.177 42.059 -0.166 0.000 0.904 98 L HN 0.063 nan 8.230 nan 0.000 0.435 99 Y N 0.042 120.390 120.300 0.080 0.000 2.293 99 Y HA -0.172 4.378 4.550 -0.000 0.000 0.291 99 Y C 2.496 178.427 175.900 0.052 0.000 1.137 99 Y CA 1.477 59.622 58.100 0.074 0.000 1.202 99 Y CB -0.335 38.179 38.460 0.090 0.000 0.990 99 Y HN 0.188 nan 8.280 nan 0.000 0.537 100 K N 0.084 120.596 120.400 0.187 0.000 2.097 100 K HA -0.190 4.129 4.320 -0.000 0.000 0.205 100 K C 2.167 178.810 176.600 0.072 0.000 1.050 100 K CA 1.262 57.616 56.287 0.112 0.000 0.938 100 K CB -0.093 32.457 32.500 0.084 0.000 0.718 100 K HN 0.143 nan 8.250 nan 0.000 0.442 101 K N 1.216 121.645 120.400 0.048 0.000 2.057 101 K HA -0.094 4.225 4.320 -0.000 0.000 0.206 101 K C 1.998 178.612 176.600 0.024 0.000 1.050 101 K CA 1.003 57.303 56.287 0.022 0.000 0.935 101 K CB 0.003 32.502 32.500 -0.003 0.000 0.715 101 K HN 0.087 nan 8.250 nan 0.000 0.439 102 L N 0.736 121.977 121.223 0.029 0.000 2.141 102 L HA -0.141 4.199 4.340 -0.000 0.000 0.209 102 L C 2.274 179.179 176.870 0.059 0.000 1.094 102 L CA 1.086 55.946 54.840 0.034 0.000 0.763 102 L CB -0.314 41.762 42.059 0.028 0.000 0.908 102 L HN 0.237 nan 8.230 nan 0.000 0.437 103 E N 0.407 120.654 120.200 0.079 0.000 2.072 103 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 103 E C 2.318 178.945 176.600 0.044 0.000 0.985 103 E CA 1.125 57.565 56.400 0.067 0.000 0.801 103 E CB -0.072 29.674 29.700 0.076 0.000 0.750 103 E HN 0.480 nan 8.360 nan 0.000 0.452 104 A N 1.614 124.457 122.820 0.038 0.000 2.019 104 A HA -0.205 4.115 4.320 -0.000 0.000 0.219 104 A C 2.024 179.620 177.584 0.020 0.000 1.164 104 A CA 1.378 53.431 52.037 0.026 0.000 0.644 104 A CB -0.210 18.803 19.000 0.022 0.000 0.805 104 A HN 0.037 nan 8.150 nan 0.000 0.449 105 K N -1.421 118.992 120.400 0.021 0.000 2.054 105 K HA 0.333 4.653 4.320 -0.000 0.000 0.207 105 K C 1.111 177.722 176.600 0.018 0.000 1.031 105 K CA 0.886 57.182 56.287 0.016 0.000 0.952 105 K CB -0.318 32.189 32.500 0.012 0.000 0.775 105 K HN 0.702 nan 8.250 nan 0.000 0.447 106 G N 0.000 108.813 108.800 0.022 0.000 5.446 106 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 106 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 106 G CA 0.000 45.114 45.100 0.023 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925