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 3lfg_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGEE 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.636 32.600 0.059 0.000 1.302 2 K N 2.095 122.515 120.400 0.034 0.000 2.443 2 K HA 0.848 5.168 4.320 -0.001 0.000 0.252 2 K C -1.412 175.207 176.600 0.032 0.000 0.933 2 K CA 0.705 57.002 56.287 0.016 0.000 0.792 2 K CB 2.146 34.641 32.500 -0.010 0.000 1.185 2 K HN 0.894 nan 8.250 nan 0.000 0.425 3 E N 1.667 121.881 120.200 0.024 0.000 2.293 3 E HA 0.715 5.065 4.350 -0.001 0.000 0.270 3 E C -1.162 175.451 176.600 0.022 0.000 0.879 3 E CA -0.472 55.947 56.400 0.033 0.000 0.756 3 E CB 1.578 31.295 29.700 0.027 0.000 1.208 3 E HN 0.922 nan 8.360 nan 0.000 0.428 4 V N -1.985 117.947 119.914 0.030 0.000 3.114 4 V HA 0.940 5.060 4.120 -0.001 0.000 0.308 4 V C -0.102 176.012 176.094 0.033 0.000 1.168 4 V CA -0.167 62.147 62.300 0.023 0.000 1.015 4 V CB 1.694 33.526 31.823 0.015 0.000 1.050 4 V HN 0.958 nan 8.190 nan 0.000 0.433 5 T N 2.930 117.500 114.554 0.027 0.000 2.855 5 T HA 0.817 5.166 4.350 -0.001 0.000 0.281 5 T C -0.979 173.739 174.700 0.030 0.000 1.007 5 T CA -0.450 61.668 62.100 0.030 0.000 1.009 5 T CB 1.060 69.941 68.868 0.022 0.000 0.983 5 T HN 1.104 nan 8.240 nan 0.000 0.455 6 I N 2.459 123.051 120.570 0.038 0.000 2.842 6 I HA 0.419 4.588 4.170 -0.001 0.000 0.297 6 I C -0.912 175.229 176.117 0.041 0.000 1.380 6 I CA -0.752 60.570 61.300 0.037 0.000 1.018 6 I CB 2.178 40.204 38.000 0.043 0.000 1.311 6 I HN 0.722 nan 8.210 nan 0.000 0.439 7 E N 6.767 126.989 120.200 0.036 0.000 2.259 7 E HA 0.293 4.643 4.350 -0.001 0.000 0.281 7 E C -1.013 175.621 176.600 0.057 0.000 1.027 7 E CA -0.699 55.725 56.400 0.040 0.000 0.838 7 E CB 0.940 30.659 29.700 0.032 0.000 1.066 7 E HN 0.361 nan 8.360 nan 0.000 0.401 8 I N 5.572 126.182 120.570 0.067 0.000 2.322 8 I HA 0.068 4.237 4.170 -0.001 0.000 0.292 8 I C 0.787 176.962 176.117 0.097 0.000 1.060 8 I CA 0.338 61.702 61.300 0.105 0.000 1.309 8 I CB 0.696 38.753 38.000 0.096 0.000 1.415 8 I HN 0.629 nan 8.210 nan 0.000 0.492 9 K N 4.168 124.635 120.400 0.112 0.000 2.355 9 K HA 0.092 4.412 4.320 -0.001 0.000 0.198 9 K C 0.591 177.250 176.600 0.097 0.000 1.039 9 K CA -0.144 56.194 56.287 0.084 0.000 1.075 9 K CB 0.386 32.923 32.500 0.062 0.000 0.870 9 K HN 0.647 nan 8.250 nan 0.000 0.540 10 N N 1.060 119.849 118.700 0.148 0.000 2.483 10 N HA 0.007 4.746 4.740 -0.001 0.000 0.269 10 N C 0.988 176.546 175.510 0.080 0.000 1.209 10 N CA 0.201 53.335 53.050 0.139 0.000 0.969 10 N CB 0.863 39.495 38.487 0.242 0.000 1.173 10 N HN -0.177 nan 8.380 nan 0.000 0.475 11 K N 0.420 120.853 120.400 0.056 0.000 2.044 11 K HA -0.165 4.155 4.320 -0.001 0.000 0.210 11 K C 1.964 178.574 176.600 0.017 0.000 1.049 11 K CA 2.520 58.825 56.287 0.029 0.000 0.927 11 K CB -1.827 30.685 32.500 0.021 0.000 0.713 11 K HN 0.906 nan 8.250 nan 0.000 0.443 12 T N -3.491 111.069 114.554 0.010 0.000 3.107 12 T HA 0.403 4.753 4.350 -0.001 0.000 0.249 12 T C 1.557 176.304 174.700 0.079 0.000 1.096 12 T CA 0.809 62.916 62.100 0.012 0.000 1.012 12 T CB -0.572 68.296 68.868 -0.001 0.000 0.977 12 T HN 1.468 nan 8.240 nan 0.000 0.527 13 G N 2.414 111.244 108.800 0.050 0.000 2.582 13 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.288 13 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.288 13 G C -0.073 174.773 174.900 -0.091 0.000 1.247 13 G CA 0.022 45.151 45.100 0.049 0.000 0.972 13 G HN 0.634 nan 8.290 nan 0.000 0.557 14 L N 1.935 123.047 121.223 -0.185 0.000 2.536 14 L HA 0.471 4.810 4.340 -0.001 0.000 0.242 14 L C 0.330 176.810 176.870 -0.650 0.000 1.280 14 L CA -0.210 54.374 54.840 -0.426 0.000 1.221 14 L CB -0.564 41.199 42.059 -0.493 0.000 1.449 14 L HN 0.506 nan 8.230 nan 0.000 0.405 15 H N -0.333 118.619 119.070 -0.197 0.000 2.977 15 H HA 0.767 5.323 4.556 -0.001 0.000 0.350 15 H C 0.471 175.714 175.328 -0.142 0.000 1.238 15 H CA 0.124 56.091 56.048 -0.136 0.000 1.124 15 H CB 1.490 31.194 29.762 -0.096 0.000 1.866 15 H HN 0.344 nan 8.280 nan 0.000 0.550 16 A N 0.517 123.361 122.820 0.040 0.000 5.700 16 A HA -0.353 3.966 4.320 -0.001 0.000 0.288 16 A C 1.874 179.427 177.584 -0.052 0.000 2.009 16 A CA 1.643 53.676 52.037 -0.008 0.000 0.716 16 A CB -1.327 17.668 19.000 -0.008 0.000 1.208 16 A HN 0.929 nan 8.150 nan 0.000 0.371 17 R N 0.463 120.933 120.500 -0.051 0.000 2.091 17 R HA -0.084 4.256 4.340 -0.001 0.000 0.238 17 R C -0.702 175.532 176.300 -0.110 0.000 1.136 17 R CA 2.023 58.095 56.100 -0.048 0.000 0.959 17 R CB -1.167 29.127 30.300 -0.010 0.000 0.856 17 R HN 0.573 nan 8.270 nan 0.000 0.437 18 P HA -0.108 nan 4.420 nan 0.000 0.216 18 P C 0.728 177.728 177.300 -0.501 0.000 1.150 18 P CA 1.945 64.606 63.100 -0.733 0.000 0.837 18 P CB -0.048 30.925 31.700 -1.212 0.000 0.786 19 A N -0.126 122.515 122.820 -0.297 0.000 1.933 19 A HA -0.101 4.219 4.320 -0.001 0.000 0.218 19 A C 2.292 179.882 177.584 0.009 0.000 1.175 19 A CA 2.013 53.956 52.037 -0.157 0.000 0.628 19 A CB -1.535 17.356 19.000 -0.180 0.000 0.814 19 A HN 0.195 nan 8.150 nan 0.000 0.444 20 A N -0.145 122.674 122.820 -0.002 0.000 1.898 20 A HA -0.004 4.315 4.320 -0.001 0.000 0.216 20 A C 2.146 179.785 177.584 0.093 0.000 1.181 20 A CA 1.412 53.475 52.037 0.043 0.000 0.620 20 A CB -0.626 18.387 19.000 0.021 0.000 0.819 20 A HN 0.464 nan 8.150 nan 0.000 0.442 21 L N -2.053 119.241 121.223 0.118 0.000 2.079 21 L HA -0.179 4.161 4.340 -0.001 0.000 0.210 21 L C 2.484 179.514 176.870 0.267 0.000 1.081 21 L CA 1.701 56.661 54.840 0.200 0.000 0.752 21 L CB -0.588 41.657 42.059 0.311 0.000 0.896 21 L HN 0.512 nan 8.230 nan 0.000 0.433 22 F N 0.189 120.260 119.950 0.202 0.000 2.102 22 F HA -0.206 4.320 4.527 -0.001 0.000 0.298 22 F C 2.304 178.171 175.800 0.110 0.000 1.105 22 F CA 1.583 59.716 58.000 0.222 0.000 1.239 22 F CB -0.144 38.979 39.000 0.204 0.000 0.991 22 F HN -0.278 nan 8.300 nan 0.000 0.474 23 V N 0.395 120.475 119.914 0.276 0.000 2.358 23 V HA -0.271 3.848 4.120 -0.001 0.000 0.246 23 V C 2.383 178.494 176.094 0.028 0.000 1.047 23 V CA 1.783 64.165 62.300 0.137 0.000 1.035 23 V CB -0.665 31.237 31.823 0.131 0.000 0.658 23 V HN 0.366 nan 8.190 nan 0.000 0.452 24 Q N -0.328 119.493 119.800 0.035 0.000 2.119 24 Q HA -0.144 4.196 4.340 -0.001 0.000 0.201 24 Q C 2.362 178.343 176.000 -0.032 0.000 0.972 24 Q CA 2.041 57.843 55.803 -0.001 0.000 0.847 24 Q CB -0.825 27.920 28.738 0.011 0.000 0.903 24 Q HN 0.627 nan 8.270 nan 0.000 0.433 25 T N 1.351 115.891 114.554 -0.023 0.000 2.737 25 T HA -0.076 4.274 4.350 -0.001 0.000 0.265 25 T C 1.872 176.590 174.700 0.030 0.000 1.038 25 T CA 1.421 63.513 62.100 -0.014 0.000 1.144 25 T CB -0.258 68.603 68.868 -0.011 0.000 0.866 25 T HN 0.406 nan 8.240 nan 0.000 0.434 26 A N 1.319 124.089 122.820 -0.083 0.000 1.940 26 A HA -0.094 4.226 4.320 -0.001 0.000 0.219 26 A C 2.521 180.139 177.584 0.056 0.000 1.176 26 A CA 1.824 53.841 52.037 -0.033 0.000 0.631 26 A CB -0.763 18.113 19.000 -0.207 0.000 0.814 26 A HN 0.437 nan 8.150 nan 0.000 0.446 27 S N -0.562 115.121 115.700 -0.028 0.000 2.515 27 S HA -0.062 4.408 4.470 -0.001 0.000 0.231 27 S C 1.829 176.354 174.600 -0.125 0.000 0.987 27 S CA 1.049 59.215 58.200 -0.055 0.000 0.936 27 S CB -0.074 63.094 63.200 -0.052 0.000 0.766 27 S HN 0.582 nan 8.310 nan 0.000 0.528 28 K N 0.471 120.719 120.400 -0.254 0.000 2.442 28 K HA 0.131 4.450 4.320 -0.001 0.000 0.198 28 K C 0.123 176.322 176.600 -0.668 0.000 1.042 28 K CA 0.469 56.435 56.287 -0.534 0.000 0.958 28 K CB -0.407 31.604 32.500 -0.814 0.000 0.766 28 K HN 0.439 nan 8.250 nan 0.000 0.474 29 F N -0.780 119.123 119.950 -0.078 0.000 2.507 29 F HA 0.336 4.863 4.527 0.000 0.000 0.327 29 F C 1.657 177.411 175.800 -0.075 0.000 1.068 29 F CA -0.933 57.023 58.000 -0.074 0.000 0.965 29 F CB 1.799 40.749 39.000 -0.083 0.000 1.192 29 F HN -0.230 nan 8.300 nan 0.000 0.476 30 S N -0.197 115.577 115.700 0.122 0.000 2.428 30 S HA -0.061 4.409 4.470 -0.001 0.000 0.230 30 S C 0.744 175.356 174.600 0.021 0.000 1.014 30 S CA 0.288 58.513 58.200 0.043 0.000 0.957 30 S CB -0.149 63.072 63.200 0.034 0.000 0.784 30 S HN 0.553 nan 8.310 nan 0.000 0.499 31 S N 2.137 117.858 115.700 0.035 0.000 2.566 31 S HA 0.078 4.548 4.470 -0.001 0.000 0.280 31 S C 0.208 174.737 174.600 -0.119 0.000 1.343 31 S CA -0.081 58.102 58.200 -0.027 0.000 1.036 31 S CB 0.330 63.507 63.200 -0.037 0.000 0.866 31 S HN 0.404 nan 8.310 nan 0.000 0.526 32 Q N 1.096 120.776 119.800 -0.200 0.000 2.314 32 Q HA 0.438 4.777 4.340 -0.001 0.000 0.258 32 Q C -0.613 174.948 176.000 -0.731 0.000 0.954 32 Q CA 0.351 55.845 55.803 -0.516 0.000 0.890 32 Q CB 0.548 28.937 28.738 -0.581 0.000 1.210 32 Q HN 0.511 nan 8.270 nan 0.000 0.410 33 I N 1.728 121.792 120.570 -0.842 0.000 2.569 33 I HA 0.433 4.603 4.170 -0.001 0.000 0.290 33 I C -0.813 174.972 176.117 -0.553 0.000 1.088 33 I CA -0.803 60.201 61.300 -0.492 0.000 1.047 33 I CB 1.594 39.460 38.000 -0.223 0.000 1.237 33 I HN 0.436 nan 8.210 nan 0.000 0.421 34 W N 4.676 126.009 121.300 0.056 0.000 2.781 34 W HA 0.699 5.359 4.660 0.000 0.000 0.345 34 W C -1.039 175.540 176.519 0.100 0.000 1.085 34 W CA -0.833 56.555 57.345 0.070 0.000 1.198 34 W CB 2.138 31.624 29.460 0.044 0.000 1.423 34 W HN 0.035 nan 8.180 nan 0.000 0.532 35 V N 1.077 121.188 119.914 0.329 0.000 2.588 35 V HA 0.331 4.450 4.120 -0.001 0.000 0.304 35 V C -0.483 175.705 176.094 0.156 0.000 1.042 35 V CA -0.898 61.535 62.300 0.221 0.000 0.877 35 V CB 1.907 33.825 31.823 0.157 0.000 0.996 35 V HN 0.545 nan 8.190 nan 0.000 0.425 36 E N 3.785 124.050 120.200 0.110 0.000 2.248 36 E HA 0.582 4.931 4.350 -0.001 0.000 0.267 36 E C -1.177 175.445 176.600 0.037 0.000 0.877 36 E CA -0.839 55.600 56.400 0.065 0.000 0.759 36 E CB 2.071 31.799 29.700 0.047 0.000 1.182 36 E HN 0.654 nan 8.360 nan 0.000 0.418 37 K N 4.004 124.417 120.400 0.023 0.000 2.463 37 K HA 0.183 4.503 4.320 -0.001 0.000 0.255 37 K C -1.162 175.445 176.600 0.011 0.000 0.942 37 K CA -0.504 55.791 56.287 0.013 0.000 0.814 37 K CB 0.910 33.413 32.500 0.005 0.000 1.122 37 K HN 0.581 nan 8.250 nan 0.000 0.425 38 D N 3.012 123.417 120.400 0.009 0.000 2.740 38 D HA -0.270 4.369 4.640 -0.001 0.000 0.231 38 D C 0.338 176.640 176.300 0.003 0.000 1.194 38 D CA 1.807 55.811 54.000 0.006 0.000 0.673 38 D CB -1.681 39.122 40.800 0.006 0.000 0.995 38 D HN 1.058 nan 8.370 nan 0.000 0.411 39 N N -1.031 117.669 118.700 0.001 0.000 2.800 39 N HA -0.323 4.416 4.740 -0.001 0.000 0.250 39 N C 0.336 175.845 175.510 -0.001 0.000 1.078 39 N CA 1.991 55.038 53.050 -0.004 0.000 0.804 39 N CB -1.541 36.942 38.487 -0.007 0.000 1.135 39 N HN 0.701 nan 8.380 nan 0.000 0.565 40 K N 0.147 120.551 120.400 0.007 0.000 2.244 40 K HA 0.561 4.881 4.320 -0.001 0.000 0.260 40 K C -1.018 175.599 176.600 0.028 0.000 0.951 40 K CA -0.599 55.697 56.287 0.015 0.000 0.826 40 K CB 1.010 33.519 32.500 0.016 0.000 1.108 40 K HN 0.393 nan 8.250 nan 0.000 0.433 41 K N 3.902 124.326 120.400 0.040 0.000 2.471 41 K HA 0.357 4.677 4.320 -0.001 0.000 0.252 41 K C -1.187 175.495 176.600 0.136 0.000 0.938 41 K CA -0.790 55.544 56.287 0.078 0.000 0.796 41 K CB 1.622 34.136 32.500 0.024 0.000 1.161 41 K HN 0.474 nan 8.250 nan 0.000 0.425 42 V N 0.311 120.337 119.914 0.187 0.000 3.102 42 V HA 0.532 4.652 4.120 -0.001 0.000 0.312 42 V C -0.680 175.559 176.094 0.242 0.000 1.135 42 V CA -1.214 61.200 62.300 0.189 0.000 1.022 42 V CB 1.716 33.598 31.823 0.099 0.000 1.056 42 V HN 0.825 nan 8.190 nan 0.000 0.436 43 N N 1.548 120.334 118.700 0.143 0.000 2.452 43 N HA 0.285 5.025 4.740 -0.001 0.000 0.266 43 N C 1.013 176.543 175.510 0.034 0.000 1.209 43 N CA 0.620 53.665 53.050 -0.007 0.000 0.929 43 N CB 1.542 40.011 38.487 -0.030 0.000 1.063 43 N HN 1.058 nan 8.380 nan 0.000 0.472 44 A N 4.505 127.340 122.820 0.026 0.000 2.121 44 A HA -0.089 4.231 4.320 -0.001 0.000 0.218 44 A C 1.597 179.271 177.584 0.151 0.000 1.154 44 A CA 1.151 53.313 52.037 0.207 0.000 0.679 44 A CB -0.104 19.012 19.000 0.194 0.000 0.795 44 A HN 0.787 nan 8.150 nan 0.000 0.458 45 K N -0.267 120.145 120.400 0.020 0.000 2.404 45 K HA 0.111 4.430 4.320 -0.001 0.000 0.194 45 K C 0.370 176.986 176.600 0.027 0.000 1.023 45 K CA 0.266 56.558 56.287 0.008 0.000 1.094 45 K CB 0.299 32.773 32.500 -0.044 0.000 0.841 45 K HN 0.259 nan 8.250 nan 0.000 0.523 46 S N 1.221 116.944 115.700 0.039 0.000 2.420 46 S HA 0.169 4.638 4.470 -0.001 0.000 0.313 46 S C 0.844 175.467 174.600 0.038 0.000 1.079 46 S CA -0.612 57.606 58.200 0.031 0.000 1.104 46 S CB 0.604 63.819 63.200 0.024 0.000 0.969 46 S HN 0.168 nan 8.310 nan 0.000 0.471 47 I N 6.327 126.915 120.570 0.028 0.000 2.286 47 I HA -0.099 4.071 4.170 -0.001 0.000 0.248 47 I C 1.965 178.082 176.117 -0.000 0.000 1.115 47 I CA 1.753 63.062 61.300 0.015 0.000 1.392 47 I CB -0.222 37.786 38.000 0.012 0.000 1.065 47 I HN 0.793 nan 8.210 nan 0.000 0.418 48 M N -0.446 119.159 119.600 0.007 0.000 2.175 48 M HA -0.088 4.392 4.480 -0.001 0.000 0.264 48 M C 2.226 178.530 176.300 0.006 0.000 1.063 48 M CA 1.666 56.969 55.300 0.006 0.000 1.119 48 M CB -0.978 31.628 32.600 0.011 0.000 1.377 48 M HN 0.419 nan 8.290 nan 0.000 0.415 49 G N 0.880 109.689 108.800 0.014 0.000 2.421 49 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.216 49 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.216 49 G C 1.371 176.269 174.900 -0.004 0.000 1.171 49 G CA 0.471 45.583 45.100 0.021 0.000 0.775 49 G HN 0.247 nan 8.290 nan 0.000 0.543 50 I N 1.166 121.722 120.570 -0.023 0.000 2.163 50 I HA -0.147 4.022 4.170 -0.001 0.000 0.243 50 I C 2.897 178.930 176.117 -0.139 0.000 1.085 50 I CA 1.086 62.326 61.300 -0.100 0.000 1.347 50 I CB -0.921 37.003 38.000 -0.127 0.000 1.044 50 I HN 0.167 nan 8.210 nan 0.000 0.408 51 M N 0.594 120.134 119.600 -0.099 0.000 2.108 51 M HA -0.167 4.312 4.480 -0.001 0.000 0.261 51 M C 2.557 178.845 176.300 -0.021 0.000 1.066 51 M CA 2.025 57.282 55.300 -0.072 0.000 1.107 51 M CB -1.473 31.117 32.600 -0.017 0.000 1.356 51 M HN 0.430 nan 8.290 nan 0.000 0.406 52 S N 0.197 115.890 115.700 -0.011 0.000 2.419 52 S HA -0.085 4.385 4.470 -0.001 0.000 0.233 52 S C 1.995 176.597 174.600 0.004 0.000 1.016 52 S CA 0.783 58.987 58.200 0.007 0.000 0.974 52 S CB -0.771 62.437 63.200 0.012 0.000 0.786 52 S HN 0.492 nan 8.310 nan 0.000 0.492 53 L N 1.154 122.366 121.223 -0.017 0.000 2.217 53 L HA 0.112 4.451 4.340 -0.001 0.000 0.211 53 L C 1.628 178.495 176.870 -0.005 0.000 1.107 53 L CA 0.736 55.565 54.840 -0.017 0.000 0.783 53 L CB -1.191 40.842 42.059 -0.044 0.000 0.919 53 L HN 0.669 nan 8.230 nan 0.000 0.442 54 G N 0.910 109.714 108.800 0.007 0.000 2.351 54 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.297 54 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.297 54 G C -0.149 174.807 174.900 0.093 0.000 1.054 54 G CA 0.159 45.317 45.100 0.096 0.000 1.123 54 G HN 0.135 nan 8.290 nan 0.000 0.512 55 V N 1.052 120.982 119.914 0.027 0.000 2.385 55 V HA 0.539 4.658 4.120 -0.001 0.000 0.269 55 V C 0.796 176.957 176.094 0.111 0.000 1.043 55 V CA 0.024 62.330 62.300 0.009 0.000 0.906 55 V CB 1.332 33.092 31.823 -0.104 0.000 0.995 55 V HN 0.538 nan 8.190 nan 0.000 0.467 56 S N 3.209 118.963 115.700 0.091 0.000 2.681 56 S HA 0.409 4.879 4.470 -0.001 0.000 0.299 56 S C -0.172 174.458 174.600 0.050 0.000 1.113 56 S CA -0.624 57.623 58.200 0.079 0.000 1.013 56 S CB 1.444 64.665 63.200 0.035 0.000 1.076 56 S HN 0.826 nan 8.310 nan 0.000 0.534 57 Q N 0.078 119.904 119.800 0.043 0.000 2.304 57 Q HA 0.253 4.592 4.340 -0.001 0.000 0.315 57 Q C 1.136 177.156 176.000 0.032 0.000 1.075 57 Q CA 1.298 57.125 55.803 0.040 0.000 0.988 57 Q CB -0.240 28.517 28.738 0.032 0.000 1.146 57 Q HN 1.063 nan 8.270 nan 0.000 0.383 58 G N 3.163 111.984 108.800 0.036 0.000 2.217 58 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.246 58 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.246 58 G C -0.154 174.762 174.900 0.026 0.000 0.990 58 G CA 0.069 45.186 45.100 0.028 0.000 0.627 58 G HN 0.667 nan 8.290 nan 0.000 0.522 59 N N 0.241 118.957 118.700 0.027 0.000 2.508 59 N HA 0.455 5.194 4.740 -0.001 0.000 0.264 59 N C 0.295 175.819 175.510 0.024 0.000 1.216 59 N CA 0.058 53.122 53.050 0.022 0.000 0.943 59 N CB 1.486 39.984 38.487 0.019 0.000 1.113 59 N HN 0.207 nan 8.380 nan 0.000 0.447 60 V N 1.600 121.526 119.914 0.021 0.000 2.481 60 V HA 0.445 4.565 4.120 -0.001 0.000 0.286 60 V C 0.361 176.469 176.094 0.023 0.000 1.042 60 V CA -0.734 61.580 62.300 0.024 0.000 0.928 60 V CB 1.406 33.241 31.823 0.020 0.000 0.986 60 V HN 0.478 nan 8.190 nan 0.000 0.462 61 V N 1.913 121.846 119.914 0.031 0.000 2.960 61 V HA 0.703 4.823 4.120 -0.001 0.000 0.315 61 V C -0.579 175.545 176.094 0.050 0.000 1.087 61 V CA -1.097 61.224 62.300 0.035 0.000 0.982 61 V CB 1.915 33.755 31.823 0.029 0.000 1.039 61 V HN 0.830 nan 8.190 nan 0.000 0.437 62 K N 2.851 123.285 120.400 0.057 0.000 2.265 62 K HA 0.662 4.982 4.320 -0.001 0.000 0.267 62 K C -1.321 175.341 176.600 0.105 0.000 0.994 62 K CA -0.698 55.628 56.287 0.065 0.000 0.860 62 K CB 1.341 33.868 32.500 0.046 0.000 1.099 62 K HN 0.836 nan 8.250 nan 0.000 0.448 63 L N 3.299 124.590 121.223 0.113 0.000 2.307 63 L HA 0.417 4.757 4.340 -0.001 0.000 0.282 63 L C -0.182 176.770 176.870 0.135 0.000 1.051 63 L CA -0.615 54.315 54.840 0.150 0.000 0.804 63 L CB 1.709 43.850 42.059 0.137 0.000 1.197 63 L HN 0.748 nan 8.230 nan 0.000 0.431 64 S N 1.598 117.420 115.700 0.203 0.000 2.546 64 S HA 0.934 5.403 4.470 -0.001 0.000 0.274 64 S C -0.889 173.886 174.600 0.291 0.000 1.121 64 S CA -0.752 57.581 58.200 0.221 0.000 0.887 64 S CB 2.397 65.728 63.200 0.218 0.000 1.094 64 S HN 0.786 nan 8.310 nan 0.000 0.474 65 A N 0.300 123.244 122.820 0.207 0.000 2.486 65 A HA 0.945 5.264 4.320 -0.001 0.000 0.300 65 A C -0.549 177.138 177.584 0.172 0.000 1.048 65 A CA -0.222 51.895 52.037 0.135 0.000 0.696 65 A CB 1.379 20.364 19.000 -0.024 0.000 1.278 65 A HN 1.647 nan 8.150 nan 0.000 0.405 66 E N 0.231 120.535 120.200 0.174 0.000 2.265 66 E HA 0.709 5.058 4.350 -0.001 0.000 0.262 66 E C -0.091 176.556 176.600 0.078 0.000 0.889 66 E CA -0.140 56.356 56.400 0.160 0.000 0.789 66 E CB 1.148 31.018 29.700 0.283 0.000 1.221 66 E HN 2.645 nan 8.360 nan 0.000 0.414 67 G N -0.990 107.838 108.800 0.048 0.000 2.337 67 G HA2 0.504 4.463 3.960 -0.001 0.000 0.298 67 G HA3 0.504 4.463 3.960 -0.001 0.000 0.298 67 G C 0.501 175.414 174.900 0.022 0.000 1.335 67 G CA 0.836 45.954 45.100 0.030 0.000 0.875 67 G HN 0.863 nan 8.290 nan 0.000 0.579 68 D N -0.801 119.614 120.400 0.025 0.000 2.218 68 D HA 0.085 4.724 4.640 -0.001 0.000 0.204 68 D C 1.394 177.709 176.300 0.024 0.000 0.976 68 D CA 2.088 56.103 54.000 0.023 0.000 0.853 68 D CB -0.303 40.513 40.800 0.026 0.000 0.939 68 D HN 0.748 nan 8.370 nan 0.000 0.481 69 D N -1.101 119.318 120.400 0.032 0.000 2.559 69 D HA 0.035 4.674 4.640 -0.001 0.000 0.234 69 D C 1.360 177.618 176.300 -0.069 0.000 1.226 69 D CA 0.378 54.396 54.000 0.030 0.000 0.830 69 D CB -0.296 40.598 40.800 0.157 0.000 1.028 69 D HN 0.667 nan 8.370 nan 0.000 0.492 70 E N 1.108 121.272 120.200 -0.060 0.000 2.085 70 E HA -0.276 4.074 4.350 -0.001 0.000 0.194 70 E C 1.070 177.587 176.600 -0.137 0.000 0.994 70 E CA 0.889 57.233 56.400 -0.094 0.000 0.801 70 E CB -0.250 29.434 29.700 -0.027 0.000 0.743 70 E HN 0.132 nan 8.360 nan 0.000 0.453 71 E N 0.865 121.007 120.200 -0.097 0.000 2.051 71 E HA -0.163 4.186 4.350 -0.001 0.000 0.192 71 E C 2.247 178.753 176.600 -0.158 0.000 0.991 71 E CA 1.420 57.762 56.400 -0.098 0.000 0.799 71 E CB -0.262 29.405 29.700 -0.055 0.000 0.748 71 E HN 0.369 nan 8.360 nan 0.000 0.449 72 E N 0.551 120.647 120.200 -0.174 0.000 2.077 72 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 72 E C 2.074 178.305 176.600 -0.615 0.000 0.989 72 E CA 0.875 57.140 56.400 -0.226 0.000 0.800 72 E CB -0.557 29.117 29.700 -0.044 0.000 0.746 72 E HN 0.486 nan 8.360 nan 0.000 0.452 73 A N 0.981 123.215 122.820 -0.975 0.000 1.883 73 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 73 A C 2.250 179.436 177.584 -0.663 0.000 1.186 73 A CA 1.677 52.841 52.037 -1.455 0.000 0.624 73 A CB -0.536 17.904 19.000 -0.934 0.000 0.822 73 A HN 0.362 nan 8.150 nan 0.000 0.444 74 I N -0.086 120.260 120.570 -0.373 0.000 2.252 74 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 74 I C 2.375 178.390 176.117 -0.170 0.000 1.102 74 I CA 1.899 63.078 61.300 -0.203 0.000 1.385 74 I CB -1.159 36.773 38.000 -0.113 0.000 1.064 74 I HN 0.455 nan 8.210 nan 0.000 0.414 75 K N 1.148 121.443 120.400 -0.174 0.000 2.097 75 K HA -0.161 4.159 4.320 -0.001 0.000 0.206 75 K C 2.195 178.730 176.600 -0.107 0.000 1.049 75 K CA 1.544 57.763 56.287 -0.114 0.000 0.933 75 K CB 0.020 32.466 32.500 -0.090 0.000 0.717 75 K HN 0.246 nan 8.250 nan 0.000 0.442 76 A N 1.096 123.827 122.820 -0.147 0.000 1.902 76 A HA -0.118 4.202 4.320 -0.001 0.000 0.217 76 A C 2.085 179.619 177.584 -0.084 0.000 1.181 76 A CA 1.283 53.285 52.037 -0.058 0.000 0.623 76 A CB -0.536 18.511 19.000 0.079 0.000 0.818 76 A HN 0.306 nan 8.150 nan 0.000 0.443 77 L N -0.731 120.407 121.223 -0.141 0.000 2.072 77 L HA -0.120 4.219 4.340 -0.001 0.000 0.205 77 L C 2.519 179.342 176.870 -0.079 0.000 1.079 77 L CA 0.822 55.579 54.840 -0.139 0.000 0.752 77 L CB -0.532 41.413 42.059 -0.190 0.000 0.906 77 L HN 0.226 nan 8.230 nan 0.000 0.436 78 V N -0.091 119.783 119.914 -0.066 0.000 2.287 78 V HA -0.314 3.806 4.120 -0.001 0.000 0.248 78 V C 2.134 178.182 176.094 -0.078 0.000 1.053 78 V CA 1.976 64.246 62.300 -0.050 0.000 1.027 78 V CB -0.505 31.294 31.823 -0.040 0.000 0.646 78 V HN 0.433 nan 8.190 nan 0.000 0.447 79 D N -0.315 120.037 120.400 -0.080 0.000 2.117 79 D HA -0.145 4.495 4.640 -0.001 0.000 0.197 79 D C 1.950 178.173 176.300 -0.129 0.000 0.987 79 D CA 1.123 55.074 54.000 -0.081 0.000 0.829 79 D CB -0.335 40.432 40.800 -0.055 0.000 0.961 79 D HN 0.333 nan 8.370 nan 0.000 0.460 80 L N 0.786 121.909 121.223 -0.167 0.000 2.012 80 L HA -0.120 4.219 4.340 -0.001 0.000 0.210 80 L C 2.150 178.680 176.870 -0.566 0.000 1.073 80 L CA 1.423 56.085 54.840 -0.296 0.000 0.748 80 L CB -0.489 41.418 42.059 -0.253 0.000 0.891 80 L HN 0.002 nan 8.230 nan 0.000 0.431 81 I N -0.654 119.625 120.570 -0.485 0.000 2.226 81 I HA -0.270 3.899 4.170 -0.001 0.000 0.245 81 I C 2.322 178.297 176.117 -0.236 0.000 1.100 81 I CA 1.345 62.369 61.300 -0.461 0.000 1.374 81 I CB -0.367 37.557 38.000 -0.126 0.000 1.057 81 I HN 0.347 nan 8.210 nan 0.000 0.413 82 E N 0.324 120.434 120.200 -0.149 0.000 2.268 82 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 82 E C 2.003 178.558 176.600 -0.074 0.000 0.995 82 E CA 1.390 57.742 56.400 -0.079 0.000 0.836 82 E CB -0.055 29.612 29.700 -0.055 0.000 0.763 82 E HN 0.493 nan 8.360 nan 0.000 0.491 83 S N 0.477 116.108 115.700 -0.114 0.000 2.650 83 S HA 0.023 4.492 4.470 -0.001 0.000 0.219 83 S C 0.502 175.076 174.600 -0.044 0.000 0.960 83 S CA -0.099 58.058 58.200 -0.071 0.000 0.925 83 S CB -0.177 62.981 63.200 -0.070 0.000 0.775 83 S HN 0.120 nan 8.310 nan 0.000 0.525 84 K N 0.355 120.718 120.400 -0.062 0.000 3.035 84 K HA -0.217 4.102 4.320 -0.001 0.000 0.262 84 K C -0.605 176.135 176.600 0.234 0.000 1.024 84 K CA 0.686 57.025 56.287 0.087 0.000 0.748 84 K CB -2.542 30.024 32.500 0.110 0.000 1.247 84 K HN 0.516 nan 8.250 nan 0.000 0.482 85 F N -1.530 118.450 119.950 0.050 0.000 3.093 85 F HA -0.284 4.242 4.527 -0.001 0.000 0.287 85 F C 1.270 177.093 175.800 0.038 0.000 0.882 85 F CA 1.479 59.510 58.000 0.052 0.000 1.063 85 F CB -2.066 36.971 39.000 0.061 0.000 1.097 85 F HN 0.532 nan 8.300 nan 0.000 0.604 86 G N -0.533 108.337 108.800 0.118 0.000 2.143 86 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.249 86 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.249 86 G C -0.018 174.932 174.900 0.084 0.000 0.981 86 G CA 0.217 45.367 45.100 0.084 0.000 0.665 86 G HN 0.551 nan 8.290 nan 0.000 0.528 87 E N -0.151 120.111 120.200 0.103 0.000 2.207 87 E HA 0.595 4.945 4.350 -0.001 0.000 0.270 87 E C -0.297 176.341 176.600 0.064 0.000 0.927 87 E CA -0.535 55.916 56.400 0.084 0.000 0.799 87 E CB 2.151 31.913 29.700 0.103 0.000 1.172 87 E HN 0.120 nan 8.360 nan 0.000 0.404 88 E N 0.000 120.229 120.200 0.048 0.000 2.725 88 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 88 E CA 0.000 56.422 56.400 0.037 0.000 0.976 88 E CB 0.000 29.717 29.700 0.028 0.000 0.812 88 E HN 0.000 nan 8.360 nan 0.000 0.440