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 3fav_1_A DATA FIRST_RESID 11 DATA SEQUENCE LAQEAGNFER ISGDLKTQID QVESTAGSLQ GQWRGAAGTA AQAAVVRFQE DATA SEQUENCE AANKQKQELD EISTNIRQAG VQYS 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 11 L HA 0.000 nan 4.340 nan 0.000 0.000 11 L C 0.000 176.794 176.870 -0.126 0.000 0.000 11 L CA 0.000 54.747 54.840 -0.155 0.000 0.000 11 L CB 0.000 41.886 42.059 -0.288 0.000 0.000 12 A N 1.089 123.833 122.820 -0.125 0.000 1.909 12 A HA -0.361 3.959 4.320 0.000 0.000 0.221 12 A C 1.942 179.504 177.584 -0.036 0.000 1.223 12 A CA 2.979 54.974 52.037 -0.070 0.000 0.658 12 A CB -0.990 17.982 19.000 -0.046 0.000 0.831 12 A HN 0.786 nan 8.150 nan 0.000 0.462 13 Q N -2.063 117.721 119.800 -0.027 0.000 2.302 13 Q HA -0.027 4.313 4.340 0.000 0.000 0.202 13 Q C 1.675 177.675 176.000 0.001 0.000 0.936 13 Q CA 1.192 56.990 55.803 -0.009 0.000 0.886 13 Q CB -0.192 28.543 28.738 -0.005 0.000 0.986 13 Q HN 0.530 nan 8.270 nan 0.000 0.487 14 E N 1.703 121.898 120.200 -0.009 0.000 2.204 14 E HA -0.070 4.280 4.350 0.000 0.000 0.194 14 E C 1.866 178.490 176.600 0.040 0.000 0.989 14 E CA 1.382 57.788 56.400 0.011 0.000 0.824 14 E CB -0.305 29.390 29.700 -0.009 0.000 0.756 14 E HN 0.483 nan 8.360 nan 0.000 0.477 15 A N 0.160 122.987 122.820 0.012 0.000 1.883 15 A HA -0.125 4.195 4.320 0.000 0.000 0.217 15 A C 2.470 180.106 177.584 0.086 0.000 1.186 15 A CA 1.956 54.014 52.037 0.035 0.000 0.624 15 A CB -1.383 17.613 19.000 -0.006 0.000 0.822 15 A HN 0.410 nan 8.150 nan 0.000 0.444 16 G N -0.219 108.613 108.800 0.052 0.000 2.418 16 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 16 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 16 G C 1.495 176.428 174.900 0.055 0.000 1.158 16 G CA 1.356 46.485 45.100 0.048 0.000 0.771 16 G HN 0.610 nan 8.290 nan 0.000 0.545 17 N N -0.122 118.615 118.700 0.061 0.000 2.188 17 N HA -0.093 4.647 4.740 0.000 0.000 0.184 17 N C 1.775 177.326 175.510 0.069 0.000 1.018 17 N CA 0.918 54.000 53.050 0.052 0.000 0.858 17 N CB -0.377 38.141 38.487 0.051 0.000 0.989 17 N HN 0.285 nan 8.380 nan 0.000 0.426 18 F N 1.377 121.320 119.950 -0.013 0.000 2.186 18 F HA -0.005 4.522 4.527 0.000 0.000 0.299 18 F C 2.109 177.904 175.800 -0.008 0.000 1.090 18 F CA 1.114 59.107 58.000 -0.011 0.000 1.307 18 F CB -0.019 38.972 39.000 -0.016 0.000 1.019 18 F HN 0.016 nan 8.300 nan 0.000 0.489 19 E N 0.255 120.525 120.200 0.116 0.000 2.153 19 E HA -0.199 4.151 4.350 0.000 0.000 0.194 19 E C 2.331 178.894 176.600 -0.062 0.000 0.988 19 E CA 0.543 56.962 56.400 0.032 0.000 0.811 19 E CB -0.490 29.253 29.700 0.070 0.000 0.746 19 E HN 0.323 nan 8.360 nan 0.000 0.466 20 R N 1.010 121.478 120.500 -0.053 0.000 2.066 20 R HA -0.048 4.292 4.340 0.000 0.000 0.232 20 R C 2.378 178.609 176.300 -0.115 0.000 1.131 20 R CA 0.826 56.889 56.100 -0.062 0.000 0.955 20 R CB -0.560 29.720 30.300 -0.033 0.000 0.851 20 R HN 0.196 nan 8.270 nan 0.000 0.432 21 I N 0.295 120.755 120.570 -0.183 0.000 2.179 21 I HA -0.282 3.888 4.170 0.000 0.000 0.242 21 I C 2.638 178.585 176.117 -0.283 0.000 1.088 21 I CA 1.566 62.725 61.300 -0.234 0.000 1.357 21 I CB -0.460 37.354 38.000 -0.309 0.000 1.051 21 I HN 0.199 nan 8.210 nan 0.000 0.409 22 S N 0.780 116.222 115.700 -0.431 0.000 2.359 22 S HA -0.177 4.293 4.470 0.000 0.000 0.224 22 S C 2.144 176.651 174.600 -0.155 0.000 1.035 22 S CA 1.815 59.816 58.200 -0.333 0.000 1.018 22 S CB -0.772 62.228 63.200 -0.332 0.000 0.876 22 S HN 0.573 nan 8.310 nan 0.000 0.448 23 G N 0.789 109.519 108.800 -0.117 0.000 2.418 23 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 23 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 23 G C 1.207 176.075 174.900 -0.054 0.000 1.158 23 G CA 1.112 46.174 45.100 -0.063 0.000 0.771 23 G HN 0.512 nan 8.290 nan 0.000 0.545 24 D N 0.307 120.667 120.400 -0.066 0.000 2.144 24 D HA -0.039 4.601 4.640 0.000 0.000 0.199 24 D C 2.605 178.882 176.300 -0.039 0.000 0.984 24 D CA 0.384 54.356 54.000 -0.047 0.000 0.834 24 D CB -0.205 40.563 40.800 -0.052 0.000 0.955 24 D HN 0.278 nan 8.370 nan 0.000 0.465 25 L N 0.465 121.652 121.223 -0.059 0.000 2.027 25 L HA -0.141 4.199 4.340 0.000 0.000 0.206 25 L C 2.329 179.191 176.870 -0.012 0.000 1.074 25 L CA 1.180 55.997 54.840 -0.038 0.000 0.745 25 L CB -0.121 41.899 42.059 -0.066 0.000 0.898 25 L HN -0.050 nan 8.230 nan 0.000 0.433 26 K N -0.948 119.437 120.400 -0.024 0.000 2.097 26 K HA -0.132 4.188 4.320 0.000 0.000 0.206 26 K C 2.026 178.633 176.600 0.012 0.000 1.049 26 K CA 1.682 57.966 56.287 -0.005 0.000 0.933 26 K CB -0.214 32.278 32.500 -0.014 0.000 0.717 26 K HN 0.277 nan 8.250 nan 0.000 0.442 27 T N 1.241 115.797 114.554 0.003 0.000 2.737 27 T HA -0.124 4.226 4.350 0.000 0.000 0.265 27 T C 1.817 176.531 174.700 0.022 0.000 1.038 27 T CA 1.024 63.130 62.100 0.009 0.000 1.144 27 T CB -0.057 68.810 68.868 -0.002 0.000 0.866 27 T HN 0.166 nan 8.240 nan 0.000 0.434 28 Q N 0.434 120.248 119.800 0.023 0.000 2.124 28 Q HA 0.067 4.407 4.340 0.000 0.000 0.202 28 Q C 2.413 178.458 176.000 0.075 0.000 0.977 28 Q CA 1.053 56.877 55.803 0.035 0.000 0.850 28 Q CB -0.466 28.289 28.738 0.029 0.000 0.901 28 Q HN 0.547 nan 8.270 nan 0.000 0.429 29 I N 0.938 121.572 120.570 0.108 0.000 2.315 29 I HA -0.240 3.930 4.170 0.000 0.000 0.248 29 I C 1.541 177.770 176.117 0.188 0.000 1.117 29 I CA 0.932 62.358 61.300 0.211 0.000 1.404 29 I CB -0.169 37.913 38.000 0.136 0.000 1.071 29 I HN 0.053 nan 8.210 nan 0.000 0.419 30 D N 0.539 121.000 120.400 0.100 0.000 2.178 30 D HA -0.178 4.462 4.640 0.000 0.000 0.201 30 D C 2.252 178.592 176.300 0.066 0.000 0.980 30 D CA 1.100 55.146 54.000 0.078 0.000 0.842 30 D CB -0.111 40.715 40.800 0.044 0.000 0.948 30 D HN 0.410 nan 8.370 nan 0.000 0.472 31 Q N -0.054 119.776 119.800 0.050 0.000 2.079 31 Q HA -0.078 4.262 4.340 0.000 0.000 0.200 31 Q C 2.362 178.365 176.000 0.006 0.000 0.974 31 Q CA 0.828 56.644 55.803 0.022 0.000 0.840 31 Q CB 0.107 28.850 28.738 0.009 0.000 0.898 31 Q HN 0.170 nan 8.270 nan 0.000 0.430 32 V N 1.392 121.305 119.914 -0.002 0.000 2.295 32 V HA -0.263 3.857 4.120 0.000 0.000 0.246 32 V C 1.900 177.963 176.094 -0.052 0.000 1.049 32 V CA 2.002 64.223 62.300 -0.131 0.000 1.024 32 V CB -0.574 30.996 31.823 -0.422 0.000 0.648 32 V HN 0.356 nan 8.190 nan 0.000 0.447 33 E N 0.050 120.328 120.200 0.129 0.000 2.118 33 E HA -0.221 4.129 4.350 0.000 0.000 0.195 33 E C 2.397 179.050 176.600 0.088 0.000 0.992 33 E CA 1.555 58.061 56.400 0.176 0.000 0.804 33 E CB -0.232 29.588 29.700 0.200 0.000 0.741 33 E HN 0.566 nan 8.360 nan 0.000 0.458 34 S N -0.184 115.550 115.700 0.056 0.000 2.371 34 S HA -0.120 4.350 4.470 0.000 0.000 0.224 34 S C 2.086 176.697 174.600 0.018 0.000 1.029 34 S CA 1.558 59.778 58.200 0.033 0.000 0.978 34 S CB -0.224 62.990 63.200 0.023 0.000 0.833 34 S HN 0.175 nan 8.310 nan 0.000 0.466 35 T N 2.176 116.733 114.554 0.004 0.000 2.708 35 T HA 0.036 4.386 4.350 0.000 0.000 0.266 35 T C 2.091 176.799 174.700 0.013 0.000 1.037 35 T CA 1.403 63.499 62.100 -0.006 0.000 1.146 35 T CB -0.749 68.103 68.868 -0.027 0.000 0.865 35 T HN 0.537 nan 8.240 nan 0.000 0.435 36 A N 1.353 124.189 122.820 0.027 0.000 1.902 36 A HA 0.135 4.455 4.320 0.000 0.000 0.217 36 A C 2.637 180.289 177.584 0.113 0.000 1.181 36 A CA 1.806 53.900 52.037 0.095 0.000 0.623 36 A CB -1.343 17.706 19.000 0.081 0.000 0.818 36 A HN 0.511 nan 8.150 nan 0.000 0.443 37 G N 0.019 108.867 108.800 0.079 0.000 2.422 37 G HA2 -0.204 3.757 3.960 0.000 0.000 0.218 37 G HA3 -0.204 3.757 3.960 0.000 0.000 0.218 37 G C 1.864 176.776 174.900 0.021 0.000 1.146 37 G CA 1.660 46.798 45.100 0.064 0.000 0.769 37 G HN 0.918 nan 8.290 nan 0.000 0.547 38 S N -0.192 115.506 115.700 -0.002 0.000 2.507 38 S HA 0.089 4.559 4.470 0.000 0.000 0.235 38 S C 1.746 176.285 174.600 -0.101 0.000 0.988 38 S CA 0.582 58.757 58.200 -0.041 0.000 0.944 38 S CB -0.040 63.137 63.200 -0.038 0.000 0.762 38 S HN 0.049 nan 8.310 nan 0.000 0.526 39 L N 1.090 122.243 121.223 -0.116 0.000 2.640 39 L HA 0.389 4.729 4.340 0.000 0.000 0.230 39 L C 2.354 178.959 176.870 -0.441 0.000 1.123 39 L CA 0.461 55.094 54.840 -0.344 0.000 0.900 39 L CB -1.216 40.605 42.059 -0.398 0.000 1.146 39 L HN 0.409 nan 8.230 nan 0.000 0.484 40 Q N 0.435 120.169 119.800 -0.110 0.000 2.133 40 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 40 Q C 2.079 178.026 176.000 -0.089 0.000 0.991 40 Q CA 2.054 57.864 55.803 0.012 0.000 0.867 40 Q CB -0.118 28.658 28.738 0.063 0.000 0.911 40 Q HN 0.528 nan 8.270 nan 0.000 0.417 41 G N 0.219 108.927 108.800 -0.152 0.000 2.469 41 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 41 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 41 G C 0.916 175.692 174.900 -0.207 0.000 1.150 41 G CA 1.174 46.185 45.100 -0.149 0.000 0.763 41 G HN 0.499 nan 8.290 nan 0.000 0.561 42 Q N -1.028 118.509 119.800 -0.438 0.000 2.179 42 Q HA 0.195 4.535 4.340 0.000 0.000 0.213 42 Q C -0.440 175.377 176.000 -0.305 0.000 0.833 42 Q CA -0.673 54.912 55.803 -0.363 0.000 0.990 42 Q CB 0.480 28.979 28.738 -0.398 0.000 1.132 42 Q HN 0.628 nan 8.270 nan 0.000 0.493 43 W N 2.134 123.433 121.300 -0.001 0.000 2.253 43 W HA 0.261 4.921 4.660 -0.000 0.000 0.322 43 W C 0.556 177.075 176.519 0.000 0.000 1.342 43 W CA -0.649 56.696 57.345 -0.001 0.000 1.218 43 W CB 0.589 30.050 29.460 0.001 0.000 1.205 43 W HN -0.130 nan 8.180 nan 0.000 0.551 44 R N 2.041 122.693 120.500 0.254 0.000 2.739 44 R HA 0.643 4.983 4.340 0.000 0.000 0.271 44 R C 0.250 176.619 176.300 0.116 0.000 1.010 44 R CA -0.609 55.574 56.100 0.140 0.000 0.897 44 R CB 1.112 31.461 30.300 0.082 0.000 1.236 44 R HN 0.752 nan 8.270 nan 0.000 0.466 45 G N 0.387 109.232 108.800 0.075 0.000 2.750 45 G HA2 -0.192 3.768 3.960 0.000 0.000 0.228 45 G HA3 -0.192 3.768 3.960 0.000 0.000 0.228 45 G C 0.605 175.528 174.900 0.039 0.000 1.367 45 G CA 0.302 45.432 45.100 0.051 0.000 0.871 45 G HN 0.718 nan 8.290 nan 0.000 0.560 46 A N -0.892 121.941 122.820 0.022 0.000 1.930 46 A HA 0.378 4.699 4.320 0.000 0.000 0.217 46 A C 2.945 180.523 177.584 -0.010 0.000 1.175 46 A CA 3.155 55.195 52.037 0.004 0.000 0.627 46 A CB -0.858 18.142 19.000 0.001 0.000 0.815 46 A HN 2.413 nan 8.150 nan 0.000 0.443 47 A N -0.477 122.345 122.820 0.004 0.000 1.969 47 A HA 0.169 4.489 4.320 0.000 0.000 0.218 47 A C 2.300 179.862 177.584 -0.036 0.000 1.169 47 A CA 1.732 53.763 52.037 -0.010 0.000 0.635 47 A CB -1.116 17.897 19.000 0.021 0.000 0.810 47 A HN 0.650 nan 8.150 nan 0.000 0.445 48 G N -1.016 107.801 108.800 0.029 0.000 2.394 48 G HA2 -0.100 3.860 3.960 0.000 0.000 0.215 48 G HA3 -0.100 3.860 3.960 0.000 0.000 0.215 48 G C 1.540 176.344 174.900 -0.160 0.000 1.165 48 G CA 1.526 46.658 45.100 0.054 0.000 0.784 48 G HN 0.418 nan 8.290 nan 0.000 0.535 49 T N 1.826 116.332 114.554 -0.080 0.000 2.720 49 T HA -0.036 4.314 4.350 0.000 0.000 0.268 49 T C 2.793 177.393 174.700 -0.168 0.000 1.037 49 T CA 1.512 63.550 62.100 -0.102 0.000 1.144 49 T CB -0.347 68.494 68.868 -0.044 0.000 0.864 49 T HN 0.364 nan 8.240 nan 0.000 0.444 50 A N 1.428 124.153 122.820 -0.159 0.000 1.902 50 A HA 0.158 4.478 4.320 0.000 0.000 0.217 50 A C 2.648 180.074 177.584 -0.262 0.000 1.181 50 A CA 1.824 53.763 52.037 -0.164 0.000 0.623 50 A CB -1.076 17.855 19.000 -0.113 0.000 0.818 50 A HN 0.517 nan 8.150 nan 0.000 0.443 51 A N -1.038 121.519 122.820 -0.438 0.000 1.898 51 A HA -0.178 4.142 4.320 0.000 0.000 0.216 51 A C 2.137 179.261 177.584 -0.766 0.000 1.181 51 A CA 1.580 53.198 52.037 -0.698 0.000 0.620 51 A CB -0.566 17.740 19.000 -1.157 0.000 0.819 51 A HN 0.621 nan 8.150 nan 0.000 0.442 52 Q N -0.718 118.577 119.800 -0.842 0.000 2.061 52 Q HA -0.190 4.150 4.340 0.000 0.000 0.204 52 Q C 2.428 178.299 176.000 -0.216 0.000 0.984 52 Q CA 1.570 57.091 55.803 -0.470 0.000 0.846 52 Q CB -0.371 28.182 28.738 -0.308 0.000 0.902 52 Q HN 0.694 nan 8.270 nan 0.000 0.421 53 A N 0.762 123.470 122.820 -0.187 0.000 1.902 53 A HA -0.152 4.168 4.320 0.000 0.000 0.217 53 A C 2.253 179.788 177.584 -0.082 0.000 1.181 53 A CA 1.621 53.596 52.037 -0.104 0.000 0.623 53 A CB -0.780 18.167 19.000 -0.088 0.000 0.818 53 A HN 0.443 nan 8.150 nan 0.000 0.443 54 A N -0.361 122.387 122.820 -0.121 0.000 1.883 54 A HA -0.030 4.290 4.320 0.000 0.000 0.217 54 A C 2.220 179.804 177.584 -0.000 0.000 1.186 54 A CA 1.855 53.850 52.037 -0.070 0.000 0.624 54 A CB -1.114 17.821 19.000 -0.107 0.000 0.822 54 A HN 0.438 nan 8.150 nan 0.000 0.444 55 V N -0.145 119.752 119.914 -0.029 0.000 2.231 55 V HA -0.329 3.792 4.120 0.000 0.000 0.250 55 V C 2.562 178.737 176.094 0.136 0.000 1.058 55 V CA 2.382 64.729 62.300 0.078 0.000 1.022 55 V CB -1.155 30.706 31.823 0.064 0.000 0.640 55 V HN 0.392 nan 8.190 nan 0.000 0.445 56 V N -0.090 119.859 119.914 0.058 0.000 2.343 56 V HA -0.287 3.833 4.120 0.000 0.000 0.247 56 V C 2.548 178.663 176.094 0.035 0.000 1.051 56 V CA 2.455 64.781 62.300 0.042 0.000 1.036 56 V CB -0.894 30.936 31.823 0.011 0.000 0.654 56 V HN 0.514 nan 8.190 nan 0.000 0.451 57 R N -0.455 120.069 120.500 0.040 0.000 2.081 57 R HA -0.196 4.144 4.340 0.000 0.000 0.235 57 R C 2.314 178.647 176.300 0.055 0.000 1.131 57 R CA 2.012 58.132 56.100 0.033 0.000 0.960 57 R CB -0.395 29.923 30.300 0.030 0.000 0.856 57 R HN 0.506 nan 8.270 nan 0.000 0.436 58 F N 1.629 121.569 119.950 -0.017 0.000 2.134 58 F HA -0.195 4.332 4.527 0.000 0.000 0.299 58 F C 2.348 178.146 175.800 -0.003 0.000 1.097 58 F CA 1.825 59.820 58.000 -0.009 0.000 1.264 58 F CB -0.410 38.587 39.000 -0.006 0.000 1.001 58 F HN 0.067 nan 8.300 nan 0.000 0.479 59 Q N 0.895 120.593 119.800 -0.170 0.000 2.124 59 Q HA -0.193 4.147 4.340 0.000 0.000 0.202 59 Q C 2.012 177.860 176.000 -0.253 0.000 0.977 59 Q CA 2.225 57.868 55.803 -0.267 0.000 0.850 59 Q CB -0.338 28.390 28.738 -0.016 0.000 0.901 59 Q HN 0.641 nan 8.270 nan 0.000 0.429 60 E N -0.705 119.404 120.200 -0.152 0.000 2.072 60 E HA -0.126 4.224 4.350 0.000 0.000 0.191 60 E C 1.875 178.390 176.600 -0.143 0.000 0.985 60 E CA 0.884 57.216 56.400 -0.113 0.000 0.801 60 E CB -0.212 29.452 29.700 -0.060 0.000 0.750 60 E HN 0.462 nan 8.360 nan 0.000 0.452 61 A N 1.460 124.176 122.820 -0.173 0.000 1.902 61 A HA -0.097 4.223 4.320 0.000 0.000 0.217 61 A C 2.374 179.825 177.584 -0.223 0.000 1.181 61 A CA 1.671 53.613 52.037 -0.158 0.000 0.623 61 A CB -0.608 18.327 19.000 -0.109 0.000 0.818 61 A HN 0.288 nan 8.150 nan 0.000 0.443 62 A N -0.011 122.550 122.820 -0.431 0.000 1.969 62 A HA -0.131 4.189 4.320 0.000 0.000 0.218 62 A C 1.853 179.297 177.584 -0.233 0.000 1.169 62 A CA 1.639 53.425 52.037 -0.419 0.000 0.635 62 A CB -0.519 17.995 19.000 -0.811 0.000 0.810 62 A HN 0.526 nan 8.150 nan 0.000 0.445 63 N N 0.147 118.725 118.700 -0.205 0.000 2.270 63 N HA -0.074 4.666 4.740 0.000 0.000 0.181 63 N C 1.553 177.016 175.510 -0.079 0.000 1.016 63 N CA 1.216 54.197 53.050 -0.115 0.000 0.870 63 N CB -0.248 38.183 38.487 -0.093 0.000 0.979 63 N HN 0.537 nan 8.380 nan 0.000 0.431 64 K N 0.446 120.795 120.400 -0.084 0.000 2.057 64 K HA -0.118 4.202 4.320 0.000 0.000 0.206 64 K C 1.959 178.536 176.600 -0.038 0.000 1.050 64 K CA 0.825 57.081 56.287 -0.051 0.000 0.935 64 K CB -0.022 32.449 32.500 -0.047 0.000 0.715 64 K HN 0.045 nan 8.250 nan 0.000 0.439 65 Q N 1.845 121.613 119.800 -0.053 0.000 2.050 65 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 65 Q C 1.631 177.620 176.000 -0.017 0.000 0.980 65 Q CA 1.854 57.639 55.803 -0.031 0.000 0.840 65 Q CB 0.042 28.753 28.738 -0.044 0.000 0.898 65 Q HN 0.121 nan 8.270 nan 0.000 0.424 66 K N -0.195 120.184 120.400 -0.034 0.000 2.032 66 K HA -0.233 4.087 4.320 0.000 0.000 0.209 66 K C 2.213 178.814 176.600 0.001 0.000 1.048 66 K CA 1.678 57.953 56.287 -0.019 0.000 0.927 66 K CB -0.231 32.251 32.500 -0.030 0.000 0.712 66 K HN 0.352 nan 8.250 nan 0.000 0.441 67 Q N 0.989 120.785 119.800 -0.006 0.000 2.096 67 Q HA -0.263 4.077 4.340 0.000 0.000 0.204 67 Q C 2.140 178.152 176.000 0.019 0.000 0.982 67 Q CA 1.782 57.587 55.803 0.003 0.000 0.850 67 Q CB 0.031 28.765 28.738 -0.007 0.000 0.901 67 Q HN 0.350 nan 8.270 nan 0.000 0.422 68 E N -0.008 120.206 120.200 0.023 0.000 2.051 68 E HA -0.199 4.151 4.350 0.000 0.000 0.192 68 E C 2.137 178.790 176.600 0.088 0.000 0.991 68 E CA 1.075 57.501 56.400 0.043 0.000 0.799 68 E CB -0.143 29.582 29.700 0.041 0.000 0.748 68 E HN 0.443 nan 8.360 nan 0.000 0.449 69 L N 1.184 122.470 121.223 0.105 0.000 2.043 69 L HA -0.241 4.099 4.340 0.000 0.000 0.212 69 L C 2.242 179.220 176.870 0.180 0.000 1.075 69 L CA 1.404 56.355 54.840 0.185 0.000 0.752 69 L CB -0.447 41.657 42.059 0.076 0.000 0.891 69 L HN 0.156 nan 8.230 nan 0.000 0.432 70 D N -0.196 120.260 120.400 0.093 0.000 2.117 70 D HA -0.158 4.482 4.640 0.000 0.000 0.198 70 D C 2.125 178.458 176.300 0.055 0.000 0.982 70 D CA 1.048 55.090 54.000 0.070 0.000 0.828 70 D CB -0.079 40.744 40.800 0.039 0.000 0.967 70 D HN 0.410 nan 8.370 nan 0.000 0.464 71 E N 0.273 120.497 120.200 0.041 0.000 2.077 71 E HA -0.109 4.241 4.350 0.000 0.000 0.193 71 E C 2.320 178.919 176.600 -0.002 0.000 0.989 71 E CA 0.460 56.870 56.400 0.016 0.000 0.800 71 E CB -0.003 29.703 29.700 0.010 0.000 0.746 71 E HN 0.292 nan 8.360 nan 0.000 0.452 72 I N 0.673 121.245 120.570 0.004 0.000 2.252 72 I HA -0.243 3.927 4.170 0.000 0.000 0.245 72 I C 2.387 178.420 176.117 -0.140 0.000 1.102 72 I CA 0.746 61.984 61.300 -0.104 0.000 1.385 72 I CB -0.090 37.813 38.000 -0.163 0.000 1.064 72 I HN -0.010 nan 8.210 nan 0.000 0.414 73 S N 0.033 115.740 115.700 0.011 0.000 2.368 73 S HA -0.172 4.298 4.470 0.000 0.000 0.225 73 S C 2.048 176.647 174.600 -0.002 0.000 1.030 73 S CA 1.906 60.132 58.200 0.043 0.000 0.999 73 S CB -0.315 62.974 63.200 0.148 0.000 0.844 73 S HN 0.462 nan 8.310 nan 0.000 0.459 74 T N 2.555 117.110 114.554 0.002 0.000 2.708 74 T HA -0.081 4.269 4.350 0.000 0.000 0.266 74 T C 1.591 176.277 174.700 -0.023 0.000 1.037 74 T CA 1.404 63.502 62.100 -0.004 0.000 1.146 74 T CB -0.595 68.274 68.868 0.002 0.000 0.865 74 T HN 0.508 nan 8.240 nan 0.000 0.435 75 N N 0.729 119.404 118.700 -0.041 0.000 2.061 75 N HA -0.078 4.662 4.740 0.000 0.000 0.193 75 N C 1.834 177.304 175.510 -0.066 0.000 1.030 75 N CA 1.194 54.213 53.050 -0.053 0.000 0.856 75 N CB -0.325 38.118 38.487 -0.073 0.000 1.023 75 N HN 0.312 nan 8.380 nan 0.000 0.424 76 I N 0.980 121.489 120.570 -0.102 0.000 2.179 76 I HA -0.233 3.937 4.170 0.000 0.000 0.242 76 I C 2.437 178.515 176.117 -0.064 0.000 1.088 76 I CA 1.071 62.303 61.300 -0.113 0.000 1.357 76 I CB -0.149 37.754 38.000 -0.161 0.000 1.051 76 I HN 0.117 nan 8.210 nan 0.000 0.409 77 R N 0.329 120.807 120.500 -0.036 0.000 2.081 77 R HA -0.189 4.151 4.340 0.000 0.000 0.235 77 R C 2.298 178.595 176.300 -0.004 0.000 1.131 77 R CA 1.427 57.519 56.100 -0.013 0.000 0.960 77 R CB -0.333 29.967 30.300 0.000 0.000 0.856 77 R HN 0.502 nan 8.270 nan 0.000 0.436 78 Q N -0.294 119.503 119.800 -0.004 0.000 2.167 78 Q HA -0.054 4.286 4.340 0.000 0.000 0.202 78 Q C 2.081 178.097 176.000 0.025 0.000 0.970 78 Q CA 1.268 57.076 55.803 0.009 0.000 0.855 78 Q CB 0.019 28.759 28.738 0.005 0.000 0.911 78 Q HN 0.342 nan 8.270 nan 0.000 0.438 79 A N 0.905 123.736 122.820 0.018 0.000 1.929 79 A HA -0.036 4.284 4.320 0.000 0.000 0.216 79 A C 2.263 179.906 177.584 0.098 0.000 1.176 79 A CA 1.346 53.422 52.037 0.065 0.000 0.628 79 A CB -1.006 18.004 19.000 0.018 0.000 0.816 79 A HN 0.448 nan 8.150 nan 0.000 0.444 80 G N -0.099 108.710 108.800 0.016 0.000 2.491 80 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 80 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 80 G C 1.538 176.485 174.900 0.079 0.000 1.180 80 G CA 1.403 46.516 45.100 0.022 0.000 0.774 80 G HN 0.305 nan 8.290 nan 0.000 0.562 81 V N 0.437 120.384 119.914 0.055 0.000 2.282 81 V HA -0.312 3.808 4.120 0.000 0.000 0.249 81 V C 2.844 178.977 176.094 0.066 0.000 1.057 81 V CA 2.478 64.808 62.300 0.050 0.000 1.032 81 V CB -0.625 31.217 31.823 0.032 0.000 0.645 81 V HN 0.460 nan 8.190 nan 0.000 0.447 82 Q N -1.791 118.060 119.800 0.085 0.000 2.124 82 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 82 Q C 2.113 178.152 176.000 0.066 0.000 0.977 82 Q CA 2.100 57.946 55.803 0.071 0.000 0.850 82 Q CB -0.106 28.690 28.738 0.096 0.000 0.901 82 Q HN 0.783 nan 8.270 nan 0.000 0.429 83 Y N -0.433 119.861 120.300 -0.009 0.000 2.347 83 Y HA 0.030 4.580 4.550 0.000 0.000 0.294 83 Y C 1.682 177.578 175.900 -0.006 0.000 1.117 83 Y CA 0.295 58.390 58.100 -0.008 0.000 1.184 83 Y CB 0.332 38.786 38.460 -0.009 0.000 1.047 83 Y HN -0.007 nan 8.280 nan 0.000 0.546 84 S N 0.000 115.793 115.700 0.156 0.000 0.000 84 S HA 0.000 4.470 4.470 0.000 0.000 0.000 84 S CA 0.000 58.249 58.200 0.081 0.000 0.000 84 S CB 0.000 63.235 63.200 0.058 0.000 0.000 84 S HN 0.000 nan 8.310 nan 0.000 0.000