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 1lli_1_A DATA FIRST_RESID 4 DATA SEQUENCE KKPLTQEQLE DARRLKAIYE KKKNELGLSQ ESLADKLGMG QSGIGALFNG DATA SEQUENCE INALNAYNAA LLAKILKVSV EEFSPSIARE IYEMYEAVS 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.604 176.600 0.006 0.000 0.988 4 K CA 0.000 56.290 56.287 0.004 0.000 0.838 4 K CB 0.000 32.502 32.500 0.004 0.000 1.064 5 K N 2.421 122.825 120.400 0.006 0.000 2.472 5 K HA 0.204 4.522 4.320 -0.004 0.000 0.280 5 K C -2.434 174.172 176.600 0.010 0.000 1.028 5 K CA -0.617 55.675 56.287 0.008 0.000 1.045 5 K CB -0.967 31.538 32.500 0.008 0.000 0.902 5 K HN 0.339 nan 8.250 nan 0.000 0.478 6 P HA -0.003 nan 4.420 nan 0.000 0.266 6 P C -0.116 177.193 177.300 0.015 0.000 1.180 6 P CA -0.160 62.947 63.100 0.012 0.000 0.765 6 P CB 0.290 31.997 31.700 0.012 0.000 0.806 7 L N 0.992 122.226 121.223 0.018 0.000 2.479 7 L HA 0.291 4.629 4.340 -0.004 0.000 0.249 7 L C 1.379 178.262 176.870 0.021 0.000 1.178 7 L CA -0.624 54.228 54.840 0.021 0.000 0.811 7 L CB 0.045 42.120 42.059 0.027 0.000 1.187 7 L HN 0.440 nan 8.230 nan 0.000 0.480 8 T N -2.611 111.957 114.554 0.023 0.000 2.860 8 T HA 0.008 4.356 4.350 -0.004 0.000 0.299 8 T C 0.782 175.496 174.700 0.024 0.000 1.045 8 T CA -0.536 61.577 62.100 0.022 0.000 1.071 8 T CB 1.163 70.044 68.868 0.022 0.000 0.985 8 T HN 0.506 nan 8.240 nan 0.000 0.537 9 Q N 0.294 120.106 119.800 0.021 0.000 2.181 9 Q HA -0.167 4.171 4.340 -0.004 0.000 0.205 9 Q C 2.052 178.068 176.000 0.025 0.000 0.980 9 Q CA 1.880 57.695 55.803 0.021 0.000 0.862 9 Q CB -0.241 28.508 28.738 0.017 0.000 0.905 9 Q HN 0.975 nan 8.270 nan 0.000 0.429 10 E N -0.017 120.199 120.200 0.026 0.000 2.047 10 E HA -0.193 4.155 4.350 -0.004 0.000 0.191 10 E C 1.954 178.579 176.600 0.041 0.000 0.987 10 E CA 0.839 57.257 56.400 0.030 0.000 0.799 10 E CB 0.126 29.842 29.700 0.027 0.000 0.752 10 E HN 0.396 nan 8.360 nan 0.000 0.449 11 Q N 0.124 119.949 119.800 0.042 0.000 2.135 11 Q HA -0.176 4.161 4.340 -0.004 0.000 0.204 11 Q C 2.337 178.370 176.000 0.055 0.000 0.981 11 Q CA 1.280 57.115 55.803 0.052 0.000 0.856 11 Q CB -0.065 28.701 28.738 0.046 0.000 0.902 11 Q HN 0.352 nan 8.270 nan 0.000 0.425 12 L N 0.164 121.413 121.223 0.043 0.000 2.201 12 L HA -0.168 4.170 4.340 -0.004 0.000 0.212 12 L C 1.960 178.856 176.870 0.042 0.000 1.105 12 L CA 0.959 55.822 54.840 0.040 0.000 0.775 12 L CB -0.150 41.927 42.059 0.030 0.000 0.913 12 L HN 0.213 nan 8.230 nan 0.000 0.440 13 E N -0.146 120.080 120.200 0.043 0.000 2.107 13 E HA -0.182 4.166 4.350 -0.004 0.000 0.191 13 E C 1.631 178.270 176.600 0.066 0.000 0.982 13 E CA 0.999 57.426 56.400 0.044 0.000 0.809 13 E CB 0.075 29.798 29.700 0.038 0.000 0.756 13 E HN 0.409 nan 8.360 nan 0.000 0.459 14 D N 0.518 120.972 120.400 0.090 0.000 2.117 14 D HA -0.121 4.517 4.640 -0.004 0.000 0.198 14 D C 1.862 178.253 176.300 0.152 0.000 0.982 14 D CA 1.272 55.365 54.000 0.155 0.000 0.828 14 D CB -0.279 40.626 40.800 0.175 0.000 0.967 14 D HN 0.171 nan 8.370 nan 0.000 0.464 15 A N 0.996 123.875 122.820 0.099 0.000 1.902 15 A HA -0.173 4.145 4.320 -0.004 0.000 0.217 15 A C 2.173 179.765 177.584 0.013 0.000 1.181 15 A CA 1.153 53.228 52.037 0.064 0.000 0.623 15 A CB -0.370 18.669 19.000 0.066 0.000 0.818 15 A HN 0.095 nan 8.150 nan 0.000 0.443 16 R N -0.722 119.789 120.500 0.018 0.000 2.081 16 R HA -0.085 4.253 4.340 -0.004 0.000 0.235 16 R C 2.477 178.765 176.300 -0.020 0.000 1.131 16 R CA 1.490 57.586 56.100 -0.007 0.000 0.960 16 R CB -0.314 29.990 30.300 0.007 0.000 0.856 16 R HN 0.491 nan 8.270 nan 0.000 0.436 17 R N 0.456 120.970 120.500 0.023 0.000 2.081 17 R HA -0.139 4.199 4.340 -0.004 0.000 0.235 17 R C 2.359 178.652 176.300 -0.012 0.000 1.131 17 R CA 1.152 57.277 56.100 0.042 0.000 0.960 17 R CB -0.514 29.861 30.300 0.124 0.000 0.856 17 R HN 0.115 nan 8.270 nan 0.000 0.436 18 L N 1.717 122.891 121.223 -0.082 0.000 2.012 18 L HA -0.191 4.147 4.340 -0.004 0.000 0.210 18 L C 2.229 178.826 176.870 -0.456 0.000 1.073 18 L CA 1.893 56.502 54.840 -0.383 0.000 0.748 18 L CB -0.405 41.354 42.059 -0.501 0.000 0.891 18 L HN -0.007 nan 8.230 nan 0.000 0.431 19 K N -0.862 119.267 120.400 -0.452 0.000 2.148 19 K HA -0.119 4.199 4.320 -0.004 0.000 0.204 19 K C 1.932 178.353 176.600 -0.299 0.000 1.050 19 K CA 1.087 56.998 56.287 -0.628 0.000 0.942 19 K CB -0.151 32.112 32.500 -0.395 0.000 0.724 19 K HN 0.477 nan 8.250 nan 0.000 0.446 20 A N 1.210 123.927 122.820 -0.171 0.000 1.930 20 A HA -0.098 4.220 4.320 -0.004 0.000 0.217 20 A C 1.996 179.526 177.584 -0.091 0.000 1.175 20 A CA 1.101 53.080 52.037 -0.096 0.000 0.627 20 A CB -0.406 18.561 19.000 -0.056 0.000 0.815 20 A HN 0.301 nan 8.150 nan 0.000 0.443 21 I N -1.937 118.574 120.570 -0.097 0.000 2.252 21 I HA -0.243 3.924 4.170 -0.004 0.000 0.245 21 I C 2.457 178.532 176.117 -0.070 0.000 1.102 21 I CA 1.652 62.913 61.300 -0.064 0.000 1.385 21 I CB -0.410 37.569 38.000 -0.035 0.000 1.064 21 I HN 0.554 nan 8.210 nan 0.000 0.414 22 Y N 2.198 122.333 120.300 -0.274 0.000 2.128 22 Y HA -0.279 4.270 4.550 -0.003 0.000 0.284 22 Y C 2.529 178.332 175.900 -0.160 0.000 1.154 22 Y CA 1.693 59.648 58.100 -0.242 0.000 1.149 22 Y CB -0.168 37.998 38.460 -0.490 0.000 0.976 22 Y HN 0.094 nan 8.280 nan 0.000 0.505 23 E N 0.786 120.852 120.200 -0.223 0.000 2.085 23 E HA -0.206 4.142 4.350 -0.004 0.000 0.194 23 E C 2.057 178.537 176.600 -0.200 0.000 0.994 23 E CA 1.618 57.875 56.400 -0.238 0.000 0.801 23 E CB -0.315 29.327 29.700 -0.096 0.000 0.743 23 E HN 0.574 nan 8.360 nan 0.000 0.453 24 K N 0.474 120.792 120.400 -0.137 0.000 2.147 24 K HA -0.071 4.247 4.320 -0.004 0.000 0.205 24 K C 1.839 178.369 176.600 -0.117 0.000 1.049 24 K CA 0.946 57.171 56.287 -0.104 0.000 0.936 24 K CB 0.076 32.536 32.500 -0.066 0.000 0.722 24 K HN -0.004 nan 8.250 nan 0.000 0.446 25 K N 0.538 120.851 120.400 -0.145 0.000 2.358 25 K HA 0.031 4.348 4.320 -0.004 0.000 0.200 25 K C 1.535 178.038 176.600 -0.161 0.000 1.030 25 K CA 0.034 56.252 56.287 -0.115 0.000 1.097 25 K CB 0.614 33.077 32.500 -0.062 0.000 0.862 25 K HN 0.139 nan 8.250 nan 0.000 0.534 26 K N 0.817 121.037 120.400 -0.301 0.000 2.097 26 K HA -0.115 4.202 4.320 -0.004 0.000 0.206 26 K C 1.229 177.722 176.600 -0.178 0.000 1.049 26 K CA 1.655 57.734 56.287 -0.347 0.000 0.933 26 K CB -0.213 31.893 32.500 -0.657 0.000 0.717 26 K HN 0.053 nan 8.250 nan 0.000 0.442 27 N N 1.374 119.988 118.700 -0.143 0.000 2.148 27 N HA -0.161 4.576 4.740 -0.004 0.000 0.186 27 N C 1.887 177.360 175.510 -0.060 0.000 1.031 27 N CA 1.281 54.279 53.050 -0.086 0.000 0.848 27 N CB -0.018 38.425 38.487 -0.074 0.000 1.005 27 N HN 0.488 nan 8.380 nan 0.000 0.427 28 E N 1.371 121.537 120.200 -0.057 0.000 2.130 28 E HA -0.199 4.149 4.350 -0.004 0.000 0.196 28 E C 1.392 177.975 176.600 -0.029 0.000 0.998 28 E CA 1.106 57.483 56.400 -0.038 0.000 0.806 28 E CB -0.368 29.311 29.700 -0.034 0.000 0.738 28 E HN 0.394 nan 8.360 nan 0.000 0.459 29 L N 0.297 121.500 121.223 -0.033 0.000 2.592 29 L HA 0.229 4.566 4.340 -0.004 0.000 0.227 29 L C 1.142 178.008 176.870 -0.006 0.000 1.127 29 L CA 0.233 55.065 54.840 -0.013 0.000 0.884 29 L CB -0.150 41.908 42.059 -0.002 0.000 1.065 29 L HN 0.475 nan 8.230 nan 0.000 0.457 30 G N 1.461 110.251 108.800 -0.018 0.000 2.295 30 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.287 30 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.287 30 G C -0.046 174.863 174.900 0.014 0.000 1.055 30 G CA 0.149 45.245 45.100 -0.007 0.000 0.922 30 G HN 0.264 nan 8.290 nan 0.000 0.503 31 L N -0.110 121.121 121.223 0.013 0.000 2.358 31 L HA 0.860 5.198 4.340 -0.004 0.000 0.268 31 L C 0.806 177.754 176.870 0.129 0.000 1.032 31 L CA -0.257 54.637 54.840 0.090 0.000 0.805 31 L CB 2.008 44.167 42.059 0.167 0.000 1.253 31 L HN 0.531 nan 8.230 nan 0.000 0.452 32 S N -0.992 114.842 115.700 0.224 0.000 2.671 32 S HA 0.293 4.761 4.470 -0.004 0.000 0.277 32 S C 0.058 174.823 174.600 0.275 0.000 1.165 32 S CA -0.855 57.518 58.200 0.289 0.000 0.822 32 S CB 1.768 65.055 63.200 0.144 0.000 1.150 32 S HN 0.632 nan 8.310 nan 0.000 0.479 33 Q N 0.100 120.015 119.800 0.191 0.000 2.096 33 Q HA -0.119 4.219 4.340 -0.004 0.000 0.204 33 Q C 1.569 177.542 176.000 -0.044 0.000 0.982 33 Q CA 1.539 57.321 55.803 -0.036 0.000 0.850 33 Q CB -0.173 28.523 28.738 -0.069 0.000 0.901 33 Q HN 0.665 nan 8.270 nan 0.000 0.422 34 E N 0.173 120.375 120.200 0.003 0.000 2.106 34 E HA -0.137 4.211 4.350 -0.004 0.000 0.192 34 E C 2.116 178.716 176.600 -0.000 0.000 0.984 34 E CA 1.472 57.867 56.400 -0.008 0.000 0.806 34 E CB 0.053 29.756 29.700 0.006 0.000 0.750 34 E HN 0.358 nan 8.360 nan 0.000 0.458 35 S N 0.502 116.218 115.700 0.026 0.000 2.371 35 S HA -0.071 4.397 4.470 -0.004 0.000 0.224 35 S C 2.316 176.926 174.600 0.016 0.000 1.029 35 S CA 0.581 58.797 58.200 0.027 0.000 0.978 35 S CB -0.593 62.635 63.200 0.046 0.000 0.833 35 S HN 0.172 nan 8.310 nan 0.000 0.466 36 L N 1.558 122.792 121.223 0.019 0.000 2.042 36 L HA -0.145 4.192 4.340 -0.004 0.000 0.210 36 L C 3.149 179.979 176.870 -0.066 0.000 1.076 36 L CA 1.256 56.085 54.840 -0.018 0.000 0.749 36 L CB -0.920 41.110 42.059 -0.048 0.000 0.893 36 L HN 0.458 nan 8.230 nan 0.000 0.432 37 A N 0.160 122.928 122.820 -0.087 0.000 1.873 37 A HA -0.295 4.023 4.320 -0.004 0.000 0.218 37 A C 1.906 179.463 177.584 -0.045 0.000 1.193 37 A CA 2.319 54.305 52.037 -0.086 0.000 0.629 37 A CB -0.723 18.231 19.000 -0.078 0.000 0.826 37 A HN 0.403 nan 8.150 nan 0.000 0.447 38 D N -0.207 120.178 120.400 -0.026 0.000 2.104 38 D HA -0.144 4.493 4.640 -0.004 0.000 0.194 38 D C 1.901 178.198 176.300 -0.005 0.000 0.994 38 D CA 1.641 55.635 54.000 -0.011 0.000 0.830 38 D CB -0.394 40.404 40.800 -0.002 0.000 0.959 38 D HN 0.556 nan 8.370 nan 0.000 0.452 39 K N 0.132 120.529 120.400 -0.004 0.000 2.209 39 K HA -0.023 4.294 4.320 -0.004 0.000 0.204 39 K C 1.677 178.277 176.600 -0.001 0.000 1.048 39 K CA 0.578 56.865 56.287 0.000 0.000 0.940 39 K CB 0.057 32.558 32.500 0.002 0.000 0.729 39 K HN 0.216 nan 8.250 nan 0.000 0.451 40 L N 0.052 121.269 121.223 -0.011 0.000 2.628 40 L HA 0.184 4.522 4.340 -0.004 0.000 0.229 40 L C 0.694 177.578 176.870 0.023 0.000 1.137 40 L CA -0.032 54.810 54.840 0.004 0.000 0.909 40 L CB -0.138 41.908 42.059 -0.021 0.000 1.137 40 L HN 0.326 nan 8.230 nan 0.000 0.470 41 G N 1.742 110.549 108.800 0.011 0.000 2.305 41 G HA2 -0.325 3.633 3.960 -0.004 0.000 0.287 41 G HA3 -0.325 3.633 3.960 -0.004 0.000 0.287 41 G C -0.152 174.748 174.900 0.000 0.000 1.036 41 G CA 0.983 46.090 45.100 0.011 0.000 0.887 41 G HN 0.436 nan 8.290 nan 0.000 0.505 42 M N -0.523 119.067 119.600 -0.017 0.000 2.745 42 M HA 0.740 5.217 4.480 -0.004 0.000 0.290 42 M C 0.681 176.956 176.300 -0.042 0.000 1.262 42 M CA -0.206 55.076 55.300 -0.030 0.000 0.795 42 M CB 1.547 34.123 32.600 -0.040 0.000 1.758 42 M HN 0.350 nan 8.290 nan 0.000 0.461 43 G N 0.296 109.067 108.800 -0.049 0.000 2.462 43 G HA2 0.216 4.174 3.960 -0.004 0.000 0.319 43 G HA3 0.216 4.174 3.960 -0.004 0.000 0.319 43 G C 0.040 174.894 174.900 -0.077 0.000 1.171 43 G CA -0.322 44.747 45.100 -0.051 0.000 0.920 43 G HN 0.798 nan 8.290 nan 0.000 0.499 44 Q N 0.134 119.893 119.800 -0.069 0.000 2.135 44 Q HA -0.168 4.169 4.340 -0.004 0.000 0.204 44 Q C 2.429 178.368 176.000 -0.103 0.000 0.981 44 Q CA 2.328 58.078 55.803 -0.089 0.000 0.856 44 Q CB -0.411 28.294 28.738 -0.054 0.000 0.902 44 Q HN 0.608 nan 8.270 nan 0.000 0.425 45 S N -0.900 114.756 115.700 -0.073 0.000 2.423 45 S HA -0.022 4.446 4.470 -0.004 0.000 0.231 45 S C 2.010 176.558 174.600 -0.087 0.000 1.014 45 S CA 0.841 59.000 58.200 -0.068 0.000 0.965 45 S CB -0.608 62.567 63.200 -0.043 0.000 0.785 45 S HN 0.489 nan 8.310 nan 0.000 0.495 46 G N 2.404 111.147 108.800 -0.095 0.000 2.402 46 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.216 46 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.216 46 G C 1.343 176.142 174.900 -0.170 0.000 1.162 46 G CA 0.860 45.898 45.100 -0.103 0.000 0.777 46 G HN 0.452 nan 8.290 nan 0.000 0.539 47 I N 1.839 122.259 120.570 -0.249 0.000 2.252 47 I HA -0.054 4.113 4.170 -0.004 0.000 0.245 47 I C 3.055 178.866 176.117 -0.510 0.000 1.102 47 I CA 1.311 62.330 61.300 -0.468 0.000 1.385 47 I CB -1.531 36.145 38.000 -0.539 0.000 1.064 47 I HN 0.231 nan 8.210 nan 0.000 0.414 48 G N 0.778 109.400 108.800 -0.296 0.000 2.440 48 G HA2 -0.233 3.724 3.960 -0.004 0.000 0.218 48 G HA3 -0.233 3.724 3.960 -0.004 0.000 0.218 48 G C 1.862 176.712 174.900 -0.084 0.000 1.154 48 G CA 1.034 46.042 45.100 -0.154 0.000 0.767 48 G HN 0.485 nan 8.290 nan 0.000 0.552 49 A N 0.530 123.295 122.820 -0.091 0.000 1.902 49 A HA 0.069 4.386 4.320 -0.004 0.000 0.217 49 A C 2.451 180.012 177.584 -0.038 0.000 1.181 49 A CA 1.377 53.385 52.037 -0.048 0.000 0.623 49 A CB -0.359 18.611 19.000 -0.049 0.000 0.818 49 A HN 0.374 nan 8.150 nan 0.000 0.443 50 L N -1.934 119.233 121.223 -0.092 0.000 2.027 50 L HA -0.117 4.221 4.340 -0.004 0.000 0.206 50 L C 2.463 179.380 176.870 0.078 0.000 1.074 50 L CA 1.049 55.862 54.840 -0.045 0.000 0.745 50 L CB -0.702 41.282 42.059 -0.126 0.000 0.898 50 L HN 0.280 nan 8.230 nan 0.000 0.433 51 F N 0.620 120.500 119.950 -0.116 0.000 2.202 51 F HA -0.166 4.359 4.527 -0.003 0.000 0.301 51 F C 2.099 177.854 175.800 -0.075 0.000 1.082 51 F CA 0.954 58.877 58.000 -0.128 0.000 1.313 51 F CB -0.826 38.062 39.000 -0.186 0.000 1.024 51 F HN 0.211 nan 8.300 nan 0.000 0.495 52 N N -0.265 118.523 118.700 0.148 0.000 2.276 52 N HA 0.113 4.851 4.740 -0.004 0.000 0.212 52 N C 1.358 176.899 175.510 0.051 0.000 1.127 52 N CA 0.815 53.911 53.050 0.078 0.000 0.834 52 N CB 0.150 38.671 38.487 0.056 0.000 1.014 52 N HN 0.268 nan 8.380 nan 0.000 0.491 53 G N 1.267 110.099 108.800 0.054 0.000 2.249 53 G HA2 -0.235 3.723 3.960 -0.004 0.000 0.273 53 G HA3 -0.235 3.723 3.960 -0.004 0.000 0.273 53 G C 0.797 175.714 174.900 0.029 0.000 1.036 53 G CA 0.060 45.185 45.100 0.042 0.000 0.824 53 G HN 0.282 nan 8.290 nan 0.000 0.504 54 I N -0.732 119.851 120.570 0.022 0.000 2.947 54 I HA 0.166 4.334 4.170 -0.004 0.000 0.263 54 I C 0.960 177.083 176.117 0.011 0.000 1.130 54 I CA 0.461 61.769 61.300 0.013 0.000 1.448 54 I CB -0.737 37.266 38.000 0.005 0.000 1.222 54 I HN 0.117 nan 8.210 nan 0.000 0.453 55 N N 1.168 119.873 118.700 0.008 0.000 2.361 55 N HA 0.502 5.239 4.740 -0.004 0.000 0.302 55 N C -0.386 175.136 175.510 0.019 0.000 1.074 55 N CA -0.325 52.730 53.050 0.007 0.000 0.850 55 N CB 2.030 40.513 38.487 -0.005 0.000 1.228 55 N HN 0.074 nan 8.380 nan 0.000 0.491 56 A N 1.647 124.482 122.820 0.025 0.000 2.388 56 A HA 0.392 4.710 4.320 -0.004 0.000 0.257 56 A C 0.308 177.920 177.584 0.048 0.000 1.095 56 A CA -0.374 51.686 52.037 0.039 0.000 0.791 56 A CB 0.039 19.061 19.000 0.037 0.000 1.029 56 A HN 0.669 nan 8.150 nan 0.000 0.489 57 L N 2.077 123.342 121.223 0.070 0.000 2.417 57 L HA 0.223 4.561 4.340 -0.004 0.000 0.268 57 L C 0.497 177.421 176.870 0.090 0.000 1.158 57 L CA -0.328 54.567 54.840 0.092 0.000 0.819 57 L CB 0.642 42.788 42.059 0.144 0.000 1.112 57 L HN 1.018 nan 8.230 nan 0.000 0.458 58 N N 1.308 120.068 118.700 0.100 0.000 2.545 58 N HA 0.456 5.194 4.740 -0.004 0.000 0.289 58 N C 0.225 175.807 175.510 0.121 0.000 1.279 58 N CA -0.277 52.833 53.050 0.099 0.000 0.824 58 N CB 1.250 39.794 38.487 0.094 0.000 1.395 58 N HN 0.466 nan 8.380 nan 0.000 0.526 59 A N -0.554 122.335 122.820 0.116 0.000 1.972 59 A HA -0.154 4.164 4.320 -0.004 0.000 0.219 59 A C 1.761 179.432 177.584 0.145 0.000 1.169 59 A CA 1.294 53.399 52.037 0.113 0.000 0.635 59 A CB -1.292 17.767 19.000 0.100 0.000 0.810 59 A HN 0.732 nan 8.150 nan 0.000 0.446 60 Y N 0.885 121.214 120.300 0.047 0.000 2.206 60 Y HA -0.121 4.429 4.550 -0.001 0.000 0.292 60 Y C 2.254 178.186 175.900 0.052 0.000 1.123 60 Y CA 1.795 59.921 58.100 0.044 0.000 1.142 60 Y CB -0.161 38.317 38.460 0.031 0.000 1.006 60 Y HN 0.299 nan 8.280 nan 0.000 0.518 61 N N 0.579 119.358 118.700 0.132 0.000 2.084 61 N HA -0.181 4.556 4.740 -0.004 0.000 0.190 61 N C 1.990 177.530 175.510 0.050 0.000 1.030 61 N CA 1.639 54.724 53.050 0.057 0.000 0.849 61 N CB -0.880 37.663 38.487 0.093 0.000 1.012 61 N HN 0.500 nan 8.380 nan 0.000 0.423 62 A N 0.939 123.837 122.820 0.130 0.000 1.902 62 A HA -0.015 4.302 4.320 -0.004 0.000 0.217 62 A C 2.363 180.068 177.584 0.201 0.000 1.181 62 A CA 2.111 54.305 52.037 0.261 0.000 0.623 62 A CB -0.949 18.214 19.000 0.271 0.000 0.818 62 A HN 0.332 nan 8.150 nan 0.000 0.443 63 A N -0.403 122.448 122.820 0.051 0.000 1.902 63 A HA -0.063 4.254 4.320 -0.004 0.000 0.217 63 A C 2.207 179.758 177.584 -0.055 0.000 1.181 63 A CA 1.545 53.573 52.037 -0.014 0.000 0.623 63 A CB -0.601 18.357 19.000 -0.070 0.000 0.818 63 A HN 0.477 nan 8.150 nan 0.000 0.443 64 L N -0.841 120.288 121.223 -0.156 0.000 2.046 64 L HA -0.164 4.173 4.340 -0.004 0.000 0.208 64 L C 2.594 179.445 176.870 -0.032 0.000 1.077 64 L CA 1.084 55.836 54.840 -0.147 0.000 0.747 64 L CB -0.439 41.471 42.059 -0.249 0.000 0.896 64 L HN 0.385 nan 8.230 nan 0.000 0.432 65 L N -0.679 120.554 121.223 0.017 0.000 2.083 65 L HA -0.203 4.135 4.340 -0.004 0.000 0.209 65 L C 2.808 179.745 176.870 0.112 0.000 1.083 65 L CA 1.131 56.001 54.840 0.050 0.000 0.752 65 L CB -0.620 41.453 42.059 0.022 0.000 0.899 65 L HN 0.248 nan 8.230 nan 0.000 0.433 66 A N -0.039 122.908 122.820 0.211 0.000 1.898 66 A HA -0.213 4.105 4.320 -0.004 0.000 0.216 66 A C 2.306 179.960 177.584 0.116 0.000 1.181 66 A CA 1.596 53.781 52.037 0.248 0.000 0.620 66 A CB -0.296 18.837 19.000 0.222 0.000 0.819 66 A HN 0.285 nan 8.150 nan 0.000 0.442 67 K N -0.377 120.060 120.400 0.061 0.000 2.026 67 K HA -0.049 4.269 4.320 -0.004 0.000 0.208 67 K C 1.746 178.367 176.600 0.035 0.000 1.048 67 K CA 1.626 57.931 56.287 0.030 0.000 0.929 67 K CB -0.343 32.157 32.500 0.000 0.000 0.713 67 K HN 0.530 nan 8.250 nan 0.000 0.439 68 I N 0.788 121.381 120.570 0.038 0.000 2.315 68 I HA -0.247 3.920 4.170 -0.004 0.000 0.248 68 I C 1.805 177.956 176.117 0.058 0.000 1.117 68 I CA 1.156 62.482 61.300 0.043 0.000 1.404 68 I CB -0.064 37.964 38.000 0.046 0.000 1.071 68 I HN 0.125 nan 8.210 nan 0.000 0.419 69 L N 0.509 121.776 121.223 0.073 0.000 2.558 69 L HA 0.047 4.385 4.340 -0.004 0.000 0.225 69 L C 0.417 177.324 176.870 0.061 0.000 1.128 69 L CA 0.124 55.009 54.840 0.075 0.000 0.868 69 L CB -0.007 42.103 42.059 0.084 0.000 1.006 69 L HN 0.170 nan 8.230 nan 0.000 0.454 70 K N -0.185 120.249 120.400 0.057 0.000 3.167 70 K HA -0.124 4.194 4.320 -0.004 0.000 0.272 70 K C -0.400 176.230 176.600 0.050 0.000 1.137 70 K CA 0.846 57.158 56.287 0.042 0.000 0.800 70 K CB -2.575 29.940 32.500 0.026 0.000 1.253 70 K HN 0.337 nan 8.250 nan 0.000 0.497 71 V N -3.968 115.994 119.914 0.081 0.000 3.158 71 V HA 0.757 4.875 4.120 -0.004 0.000 0.311 71 V C 0.461 176.600 176.094 0.076 0.000 1.181 71 V CA -0.661 61.691 62.300 0.087 0.000 1.054 71 V CB 2.202 34.112 31.823 0.145 0.000 1.085 71 V HN 0.195 nan 8.190 nan 0.000 0.446 72 S N -0.159 115.560 115.700 0.031 0.000 2.610 72 S HA 0.413 4.880 4.470 -0.004 0.000 0.273 72 S C 0.912 175.449 174.600 -0.106 0.000 1.274 72 S CA 0.019 58.201 58.200 -0.029 0.000 1.023 72 S CB 1.432 64.599 63.200 -0.055 0.000 0.962 72 S HN 0.876 nan 8.310 nan 0.000 0.523 73 V N 4.026 123.813 119.914 -0.211 0.000 2.392 73 V HA -0.165 3.952 4.120 -0.004 0.000 0.249 73 V C 2.467 178.149 176.094 -0.686 0.000 1.059 73 V CA 2.292 64.257 62.300 -0.559 0.000 1.051 73 V CB -1.022 30.602 31.823 -0.331 0.000 0.658 73 V HN 0.988 nan 8.190 nan 0.000 0.455 74 E N 0.342 120.337 120.200 -0.340 0.000 2.396 74 E HA -0.270 4.078 4.350 -0.004 0.000 0.200 74 E C 1.681 178.159 176.600 -0.203 0.000 1.023 74 E CA 1.410 57.661 56.400 -0.249 0.000 0.857 74 E CB -0.328 29.283 29.700 -0.148 0.000 0.775 74 E HN 0.714 nan 8.360 nan 0.000 0.525 75 E N 0.121 120.210 120.200 -0.185 0.000 2.216 75 E HA -0.079 4.269 4.350 -0.004 0.000 0.192 75 E C 1.357 177.995 176.600 0.063 0.000 0.988 75 E CA 1.148 57.532 56.400 -0.026 0.000 0.834 75 E CB -0.063 29.677 29.700 0.067 0.000 0.772 75 E HN 0.575 nan 8.360 nan 0.000 0.479 76 F N -2.467 117.484 119.950 0.002 0.000 2.752 76 F HA 0.408 4.933 4.527 -0.005 0.000 0.310 76 F C 0.718 176.524 175.800 0.011 0.000 1.097 76 F CA -0.606 57.397 58.000 0.005 0.000 1.238 76 F CB 0.780 39.785 39.000 0.009 0.000 1.061 76 F HN -0.274 nan 8.300 nan 0.000 0.591 77 S N 1.663 117.139 115.700 -0.374 0.000 2.356 77 S HA 0.388 4.855 4.470 -0.004 0.000 0.171 77 S C -2.155 172.331 174.600 -0.190 0.000 1.399 77 S CA -1.118 56.970 58.200 -0.187 0.000 1.225 77 S CB 0.556 63.667 63.200 -0.149 0.000 1.271 77 S HN -0.165 nan 8.310 nan 0.000 0.427 78 P HA -0.145 nan 4.420 nan 0.000 0.216 78 P C 1.624 178.895 177.300 -0.049 0.000 1.150 78 P CA 1.413 64.466 63.100 -0.079 0.000 0.843 78 P CB 0.031 31.703 31.700 -0.047 0.000 0.787 79 S N -1.032 114.652 115.700 -0.028 0.000 2.371 79 S HA -0.073 4.395 4.470 -0.004 0.000 0.224 79 S C 1.998 176.596 174.600 -0.003 0.000 1.029 79 S CA 0.921 59.118 58.200 -0.005 0.000 0.978 79 S CB -1.533 61.672 63.200 0.009 0.000 0.833 79 S HN 0.075 nan 8.310 nan 0.000 0.466 80 I N 2.310 122.869 120.570 -0.018 0.000 2.315 80 I HA -0.079 4.089 4.170 -0.004 0.000 0.248 80 I C 3.014 179.118 176.117 -0.020 0.000 1.117 80 I CA 1.006 62.301 61.300 -0.007 0.000 1.404 80 I CB -0.676 37.322 38.000 -0.003 0.000 1.071 80 I HN 0.393 nan 8.210 nan 0.000 0.419 81 A N 0.904 123.685 122.820 -0.065 0.000 1.972 81 A HA -0.232 4.086 4.320 -0.004 0.000 0.219 81 A C 2.430 180.028 177.584 0.022 0.000 1.169 81 A CA 1.556 53.562 52.037 -0.052 0.000 0.635 81 A CB -0.604 18.333 19.000 -0.106 0.000 0.810 81 A HN 0.335 nan 8.150 nan 0.000 0.446 82 R N -0.305 120.213 120.500 0.030 0.000 2.081 82 R HA -0.158 4.179 4.340 -0.004 0.000 0.235 82 R C 2.217 178.580 176.300 0.105 0.000 1.131 82 R CA 1.716 57.865 56.100 0.082 0.000 0.960 82 R CB -0.255 30.075 30.300 0.050 0.000 0.856 82 R HN 0.726 nan 8.270 nan 0.000 0.436 83 E N 0.351 120.589 120.200 0.063 0.000 2.051 83 E HA -0.195 4.153 4.350 -0.004 0.000 0.192 83 E C 1.981 178.620 176.600 0.066 0.000 0.991 83 E CA 1.413 57.846 56.400 0.054 0.000 0.799 83 E CB -0.081 29.645 29.700 0.042 0.000 0.748 83 E HN 0.396 nan 8.360 nan 0.000 0.449 84 I N 0.458 121.073 120.570 0.074 0.000 2.264 84 I HA -0.278 3.889 4.170 -0.004 0.000 0.248 84 I C 2.390 178.590 176.117 0.139 0.000 1.111 84 I CA 1.097 62.450 61.300 0.089 0.000 1.382 84 I CB -0.314 37.723 38.000 0.061 0.000 1.060 84 I HN 0.279 nan 8.210 nan 0.000 0.418 85 Y N 1.984 122.300 120.300 0.028 0.000 2.200 85 Y HA -0.216 4.333 4.550 -0.003 0.000 0.290 85 Y C 2.462 178.421 175.900 0.098 0.000 1.137 85 Y CA 1.394 59.528 58.100 0.056 0.000 1.163 85 Y CB -0.192 38.279 38.460 0.019 0.000 0.988 85 Y HN 0.107 nan 8.280 nan 0.000 0.518 86 E N 0.160 120.297 120.200 -0.105 0.000 2.058 86 E HA -0.247 4.101 4.350 -0.004 0.000 0.194 86 E C 2.283 178.800 176.600 -0.139 0.000 0.997 86 E CA 1.860 58.154 56.400 -0.178 0.000 0.801 86 E CB -0.599 29.069 29.700 -0.053 0.000 0.746 86 E HN 0.583 nan 8.360 nan 0.000 0.450 87 M N -0.585 118.990 119.600 -0.041 0.000 2.213 87 M HA -0.188 4.290 4.480 -0.004 0.000 0.263 87 M C 2.187 178.483 176.300 -0.007 0.000 1.062 87 M CA 1.240 56.532 55.300 -0.012 0.000 1.105 87 M CB -0.375 32.247 32.600 0.036 0.000 1.385 87 M HN 0.083 nan 8.290 nan 0.000 0.417 88 Y N 1.302 121.528 120.300 -0.124 0.000 2.352 88 Y HA -0.163 4.384 4.550 -0.004 0.000 0.292 88 Y C 1.927 177.727 175.900 -0.167 0.000 1.136 88 Y CA 1.488 59.525 58.100 -0.104 0.000 1.227 88 Y CB -0.140 38.297 38.460 -0.039 0.000 0.991 88 Y HN 0.258 nan 8.280 nan 0.000 0.545 89 E N -0.442 119.603 120.200 -0.260 0.000 2.267 89 E HA -0.195 4.153 4.350 -0.004 0.000 0.197 89 E C 1.962 178.427 176.600 -0.225 0.000 0.998 89 E CA 0.847 57.080 56.400 -0.279 0.000 0.830 89 E CB -0.179 29.345 29.700 -0.293 0.000 0.751 89 E HN 0.528 nan 8.360 nan 0.000 0.491 90 A N 0.427 123.131 122.820 -0.192 0.000 2.218 90 A HA 0.030 4.347 4.320 -0.004 0.000 0.209 90 A C 2.103 179.583 177.584 -0.173 0.000 1.168 90 A CA 0.595 52.543 52.037 -0.148 0.000 0.804 90 A CB 0.042 18.984 19.000 -0.096 0.000 0.834 90 A HN 0.218 nan 8.150 nan 0.000 0.482 91 V N -5.013 114.732 119.914 -0.282 0.000 3.048 91 V HA 0.308 4.426 4.120 -0.004 0.000 0.241 91 V C 0.939 176.814 176.094 -0.365 0.000 1.129 91 V CA 0.738 62.866 62.300 -0.285 0.000 1.128 91 V CB -0.677 30.985 31.823 -0.268 0.000 0.849 91 V HN 0.766 nan 8.190 nan 0.000 0.475 92 S N 0.000 115.342 115.700 -0.597 0.000 2.498 92 S HA 0.000 4.468 4.470 -0.004 0.000 0.327 92 S CA 0.000 57.928 58.200 -0.453 0.000 1.107 92 S CB 0.000 63.078 63.200 -0.204 0.000 0.593 92 S HN 0.000 nan 8.310 nan 0.000 0.517