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 3aeb_1_D DATA FIRST_RESID 35 DATA SEQUENCE SSKAASLHWT GERVVSVLLL GLLPAAYLNP CSAMDYSLAA ALTLHGHWGI DATA SEQUENCE GQVVTDYVRG DALQKAAKAG LLALSAFTFA GLCYFNYHDV GICKAVAMLW DATA SEQUENCE KL 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.595 174.600 -0.009 0.000 1.055 35 S CA 0.000 58.194 58.200 -0.010 0.000 1.107 35 S CB 0.000 63.193 63.200 -0.012 0.000 0.593 36 S N 2.569 118.265 115.700 -0.008 0.000 2.572 36 S HA 0.403 4.873 4.470 -0.000 0.000 0.279 36 S C 0.313 174.908 174.600 -0.009 0.000 1.341 36 S CA -0.175 58.022 58.200 -0.005 0.000 1.043 36 S CB 0.186 63.384 63.200 -0.003 0.000 0.887 36 S HN 0.685 nan 8.310 nan 0.000 0.516 37 K N 2.819 123.216 120.400 -0.005 0.000 2.961 37 K HA 0.561 4.881 4.320 -0.000 0.000 0.187 37 K C 0.521 177.122 176.600 0.002 0.000 1.110 37 K CA -0.552 55.731 56.287 -0.007 0.000 0.968 37 K CB 0.631 33.126 32.500 -0.010 0.000 1.287 37 K HN 0.416 nan 8.250 nan 0.000 0.578 38 A N 1.277 124.097 122.820 -0.001 0.000 1.930 38 A HA 0.055 4.375 4.320 -0.000 0.000 0.215 38 A C 2.290 179.882 177.584 0.013 0.000 1.176 38 A CA 1.278 53.319 52.037 0.007 0.000 0.632 38 A CB -0.304 18.692 19.000 -0.006 0.000 0.819 38 A HN 0.629 nan 8.150 nan 0.000 0.445 39 A N 0.542 123.359 122.820 -0.005 0.000 1.902 39 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 39 A C 2.506 180.120 177.584 0.051 0.000 1.181 39 A CA 2.348 54.385 52.037 0.001 0.000 0.623 39 A CB -0.841 18.141 19.000 -0.030 0.000 0.818 39 A HN 0.929 nan 8.150 nan 0.000 0.443 40 S N -0.495 115.217 115.700 0.021 0.000 2.414 40 S HA 0.041 4.511 4.470 -0.000 0.000 0.227 40 S C 1.887 176.553 174.600 0.111 0.000 1.022 40 S CA 1.043 59.261 58.200 0.031 0.000 0.958 40 S CB -0.575 62.602 63.200 -0.038 0.000 0.797 40 S HN 0.405 nan 8.310 nan 0.000 0.493 41 L N 1.074 122.341 121.223 0.073 0.000 2.056 41 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 41 L C 3.059 179.944 176.870 0.025 0.000 1.078 41 L CA 1.826 56.703 54.840 0.060 0.000 0.749 41 L CB -0.709 41.376 42.059 0.042 0.000 0.901 41 L HN 0.515 nan 8.230 nan 0.000 0.433 42 H N -1.046 117.968 119.070 -0.093 0.000 2.352 42 H HA -0.290 4.266 4.556 -0.000 0.000 0.299 42 H C 2.115 177.280 175.328 -0.273 0.000 1.097 42 H CA 2.393 58.269 56.048 -0.286 0.000 1.311 42 H CB -0.218 29.364 29.762 -0.300 0.000 1.377 42 H HN 0.475 nan 8.280 nan 0.000 0.504 43 W N 1.925 123.095 121.300 -0.217 0.000 2.335 43 W HA -0.210 4.449 4.660 -0.000 0.000 0.311 43 W C 2.507 178.911 176.519 -0.192 0.000 1.213 43 W CA 2.798 60.026 57.345 -0.196 0.000 1.274 43 W CB -0.445 28.966 29.460 -0.083 0.000 1.148 43 W HN 0.100 nan 8.180 nan 0.000 0.498 44 T N -0.265 114.418 114.554 0.214 0.000 2.746 44 T HA -0.159 4.191 4.350 -0.000 0.000 0.267 44 T C 1.872 176.504 174.700 -0.114 0.000 1.039 44 T CA 1.674 63.826 62.100 0.086 0.000 1.142 44 T CB -1.268 67.702 68.868 0.169 0.000 0.866 44 T HN 0.388 nan 8.240 nan 0.000 0.444 45 G N 1.390 110.089 108.800 -0.169 0.000 2.440 45 G HA2 -0.239 3.720 3.960 -0.000 0.000 0.218 45 G HA3 -0.239 3.720 3.960 -0.000 0.000 0.218 45 G C 1.464 176.296 174.900 -0.113 0.000 1.154 45 G CA 0.825 45.833 45.100 -0.153 0.000 0.767 45 G HN 0.527 nan 8.290 nan 0.000 0.552 46 E N 0.133 120.084 120.200 -0.415 0.000 2.058 46 E HA -0.132 4.218 4.350 -0.000 0.000 0.194 46 E C 2.813 179.331 176.600 -0.137 0.000 0.997 46 E CA 0.793 57.057 56.400 -0.227 0.000 0.801 46 E CB -0.058 29.363 29.700 -0.465 0.000 0.746 46 E HN 0.222 nan 8.360 nan 0.000 0.450 47 R N 0.508 120.806 120.500 -0.337 0.000 2.115 47 R HA -0.051 4.289 4.340 -0.000 0.000 0.230 47 R C 2.360 178.589 176.300 -0.119 0.000 1.111 47 R CA 0.580 56.511 56.100 -0.281 0.000 0.976 47 R CB -0.946 29.078 30.300 -0.459 0.000 0.870 47 R HN 0.132 nan 8.270 nan 0.000 0.445 48 V N 1.681 121.553 119.914 -0.071 0.000 2.307 48 V HA -0.182 3.938 4.120 -0.000 0.000 0.245 48 V C 2.565 178.670 176.094 0.019 0.000 1.045 48 V CA 1.894 64.189 62.300 -0.009 0.000 1.024 48 V CB -0.563 31.272 31.823 0.020 0.000 0.651 48 V HN 0.212 nan 8.190 nan 0.000 0.449 49 V N -3.227 116.732 119.914 0.075 0.000 2.871 49 V HA -0.073 4.046 4.120 -0.000 0.000 0.256 49 V C 2.197 178.297 176.094 0.010 0.000 1.082 49 V CA 1.809 64.150 62.300 0.069 0.000 1.105 49 V CB -0.349 31.549 31.823 0.124 0.000 0.713 49 V HN 0.413 nan 8.190 nan 0.000 0.473 50 S N 1.570 117.279 115.700 0.016 0.000 2.345 50 S HA -0.137 4.333 4.470 -0.000 0.000 0.220 50 S C 2.027 176.564 174.600 -0.104 0.000 1.031 50 S CA 1.851 60.001 58.200 -0.083 0.000 0.996 50 S CB -0.298 62.889 63.200 -0.021 0.000 0.882 50 S HN 0.856 nan 8.310 nan 0.000 0.445 51 V N 0.091 119.967 119.914 -0.064 0.000 2.626 51 V HA 0.001 4.121 4.120 -0.000 0.000 0.252 51 V C 2.050 178.115 176.094 -0.048 0.000 1.067 51 V CA 1.131 63.399 62.300 -0.053 0.000 1.081 51 V CB -0.823 30.978 31.823 -0.037 0.000 0.686 51 V HN 0.306 nan 8.190 nan 0.000 0.468 52 L N -0.300 120.897 121.223 -0.044 0.000 2.005 52 L HA 0.008 4.347 4.340 -0.000 0.000 0.207 52 L C 2.320 179.157 176.870 -0.054 0.000 1.072 52 L CA 2.126 56.945 54.840 -0.035 0.000 0.744 52 L CB -0.604 41.442 42.059 -0.021 0.000 0.895 52 L HN 0.386 nan 8.230 nan 0.000 0.433 53 L N -1.125 120.043 121.223 -0.092 0.000 2.131 53 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 53 L C 2.222 179.027 176.870 -0.107 0.000 1.092 53 L CA 1.601 56.369 54.840 -0.120 0.000 0.759 53 L CB -0.708 41.214 42.059 -0.228 0.000 0.903 53 L HN 0.335 nan 8.230 nan 0.000 0.435 54 L N -0.555 120.605 121.223 -0.105 0.000 2.093 54 L HA 0.029 4.369 4.340 -0.000 0.000 0.208 54 L C 2.288 179.125 176.870 -0.056 0.000 1.085 54 L CA 1.919 56.710 54.840 -0.081 0.000 0.755 54 L CB -1.147 40.868 42.059 -0.073 0.000 0.904 54 L HN 0.286 nan 8.230 nan 0.000 0.435 55 G N -0.927 107.846 108.800 -0.045 0.000 2.421 55 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.217 55 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.217 55 G C 1.582 176.469 174.900 -0.021 0.000 1.143 55 G CA 0.803 45.886 45.100 -0.028 0.000 0.784 55 G HN 0.398 nan 8.290 nan 0.000 0.541 56 L N -0.060 121.147 121.223 -0.027 0.000 2.072 56 L HA 0.106 4.445 4.340 -0.000 0.000 0.205 56 L C 2.841 179.702 176.870 -0.015 0.000 1.079 56 L CA 0.335 55.165 54.840 -0.017 0.000 0.752 56 L CB -0.259 41.788 42.059 -0.019 0.000 0.906 56 L HN 0.164 nan 8.230 nan 0.000 0.436 57 L N -0.153 121.051 121.223 -0.032 0.000 2.013 57 L HA -0.195 4.144 4.340 -0.000 0.000 0.212 57 L C -0.159 176.706 176.870 -0.009 0.000 1.073 57 L CA 1.663 56.483 54.840 -0.034 0.000 0.753 57 L CB -1.910 40.113 42.059 -0.060 0.000 0.890 57 L HN 0.290 nan 8.230 nan 0.000 0.432 58 P HA -0.024 nan 4.420 nan 0.000 0.221 58 P C 1.407 178.751 177.300 0.074 0.000 1.155 58 P CA 1.238 64.347 63.100 0.016 0.000 0.812 58 P CB 0.037 31.723 31.700 -0.023 0.000 0.801 59 A N 0.487 123.330 122.820 0.038 0.000 1.933 59 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 59 A C 2.312 179.919 177.584 0.038 0.000 1.175 59 A CA 2.014 54.072 52.037 0.036 0.000 0.628 59 A CB -1.536 17.474 19.000 0.017 0.000 0.814 59 A HN 0.200 nan 8.150 nan 0.000 0.444 60 A N -1.602 121.239 122.820 0.036 0.000 1.930 60 A HA -0.067 4.253 4.320 -0.000 0.000 0.217 60 A C 2.119 179.722 177.584 0.032 0.000 1.175 60 A CA 1.541 53.591 52.037 0.022 0.000 0.627 60 A CB -0.750 18.256 19.000 0.008 0.000 0.815 60 A HN 0.728 nan 8.150 nan 0.000 0.443 61 Y N 0.429 120.697 120.300 -0.055 0.000 2.145 61 Y HA -0.141 4.408 4.550 -0.000 0.000 0.286 61 Y C 1.929 177.805 175.900 -0.040 0.000 1.145 61 Y CA 1.995 60.060 58.100 -0.058 0.000 1.148 61 Y CB -0.208 38.211 38.460 -0.069 0.000 0.981 61 Y HN 0.208 nan 8.280 nan 0.000 0.507 62 L N -0.234 121.049 121.223 0.101 0.000 2.072 62 L HA -0.121 4.219 4.340 -0.000 0.000 0.205 62 L C 0.494 177.334 176.870 -0.049 0.000 1.079 62 L CA 1.232 56.087 54.840 0.025 0.000 0.752 62 L CB -0.333 41.783 42.059 0.096 0.000 0.906 62 L HN 0.152 nan 8.230 nan 0.000 0.436 63 N N -0.053 118.631 118.700 -0.027 0.000 2.804 63 N HA 0.222 4.962 4.740 -0.000 0.000 0.251 63 N C -2.689 172.800 175.510 -0.035 0.000 1.250 63 N CA -1.982 51.048 53.050 -0.032 0.000 0.820 63 N CB 0.912 39.393 38.487 -0.009 0.000 1.156 63 N HN -0.160 nan 8.380 nan 0.000 0.512 64 P HA 0.267 nan 4.420 nan 0.000 0.284 64 P C -0.389 176.887 177.300 -0.039 0.000 1.343 64 P CA -0.462 62.606 63.100 -0.054 0.000 0.826 64 P CB 0.059 31.710 31.700 -0.082 0.000 0.956 65 C N 0.063 119.349 119.300 -0.024 0.000 3.285 65 C HA 0.565 5.025 4.460 -0.000 0.000 0.320 65 C C 2.079 177.064 174.990 -0.008 0.000 1.411 65 C CA -0.397 58.612 59.018 -0.015 0.000 1.429 65 C CB 1.260 28.998 27.740 -0.003 0.000 1.812 65 C HN 0.385 nan 8.230 nan 0.000 0.454 66 S N 0.397 116.101 115.700 0.006 0.000 2.370 66 S HA -0.103 4.367 4.470 -0.000 0.000 0.226 66 S C 2.047 176.722 174.600 0.125 0.000 1.033 66 S CA 2.321 60.539 58.200 0.030 0.000 1.011 66 S CB -0.740 62.506 63.200 0.078 0.000 0.852 66 S HN 1.463 nan 8.310 nan 0.000 0.457 67 A N 0.581 123.480 122.820 0.132 0.000 1.978 67 A HA -0.073 4.247 4.320 -0.000 0.000 0.220 67 A C 2.117 179.783 177.584 0.136 0.000 1.170 67 A CA 1.908 54.041 52.037 0.160 0.000 0.636 67 A CB -0.594 18.459 19.000 0.088 0.000 0.810 67 A HN 0.609 nan 8.150 nan 0.000 0.448 68 M N -0.465 119.178 119.600 0.071 0.000 2.349 68 M HA -0.014 4.466 4.480 -0.000 0.000 0.266 68 M C 1.095 177.411 176.300 0.027 0.000 1.076 68 M CA 1.285 56.612 55.300 0.045 0.000 1.126 68 M CB -0.195 32.415 32.600 0.017 0.000 1.392 68 M HN 0.330 nan 8.290 nan 0.000 0.440 69 D N -1.004 119.380 120.400 -0.026 0.000 2.144 69 D HA -0.170 4.469 4.640 -0.000 0.000 0.199 69 D C 1.748 177.961 176.300 -0.146 0.000 0.984 69 D CA 1.566 55.489 54.000 -0.130 0.000 0.834 69 D CB -0.262 40.383 40.800 -0.259 0.000 0.955 69 D HN 0.448 nan 8.370 nan 0.000 0.465 70 Y N 1.196 121.535 120.300 0.064 0.000 2.263 70 Y HA -0.085 4.465 4.550 -0.000 0.000 0.292 70 Y C 2.819 178.794 175.900 0.126 0.000 1.130 70 Y CA 0.726 58.882 58.100 0.093 0.000 1.179 70 Y CB -0.190 38.320 38.460 0.083 0.000 0.998 70 Y HN -0.135 nan 8.280 nan 0.000 0.532 71 S N 0.284 116.118 115.700 0.223 0.000 2.368 71 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 71 S C 1.944 176.604 174.600 0.100 0.000 1.030 71 S CA 1.293 59.575 58.200 0.138 0.000 0.999 71 S CB -0.612 62.641 63.200 0.089 0.000 0.844 71 S HN 0.259 nan 8.310 nan 0.000 0.459 72 L N 1.624 122.892 121.223 0.074 0.000 2.083 72 L HA 0.019 4.359 4.340 -0.000 0.000 0.209 72 L C 2.401 179.316 176.870 0.074 0.000 1.083 72 L CA 1.597 56.463 54.840 0.043 0.000 0.752 72 L CB -0.980 41.085 42.059 0.011 0.000 0.899 72 L HN 0.280 nan 8.230 nan 0.000 0.433 73 A N -1.000 121.897 122.820 0.128 0.000 1.930 73 A HA -0.065 4.255 4.320 -0.000 0.000 0.217 73 A C 2.427 180.228 177.584 0.361 0.000 1.175 73 A CA 1.567 53.738 52.037 0.224 0.000 0.627 73 A CB -0.936 18.183 19.000 0.199 0.000 0.815 73 A HN 0.479 nan 8.150 nan 0.000 0.443 74 A N -0.116 122.898 122.820 0.323 0.000 1.873 74 A HA 0.209 4.529 4.320 -0.000 0.000 0.215 74 A C 2.512 180.060 177.584 -0.060 0.000 1.186 74 A CA 2.029 54.097 52.037 0.051 0.000 0.616 74 A CB -1.018 18.003 19.000 0.035 0.000 0.823 74 A HN 0.966 nan 8.150 nan 0.000 0.442 75 A N -0.636 122.182 122.820 -0.004 0.000 1.855 75 A HA 0.032 4.352 4.320 -0.000 0.000 0.215 75 A C 2.060 179.640 177.584 -0.008 0.000 1.191 75 A CA 1.625 53.643 52.037 -0.031 0.000 0.613 75 A CB -0.695 18.290 19.000 -0.025 0.000 0.829 75 A HN 0.385 nan 8.150 nan 0.000 0.442 76 L N 0.008 121.244 121.223 0.022 0.000 1.990 76 L HA -0.194 4.146 4.340 -0.000 0.000 0.213 76 L C 2.812 179.718 176.870 0.060 0.000 1.072 76 L CA 2.601 57.470 54.840 0.048 0.000 0.755 76 L CB -1.051 41.036 42.059 0.046 0.000 0.889 76 L HN 0.439 nan 8.230 nan 0.000 0.432 77 T N -0.847 113.733 114.554 0.043 0.000 2.737 77 T HA -0.165 4.184 4.350 -0.000 0.000 0.265 77 T C 1.968 176.618 174.700 -0.082 0.000 1.038 77 T CA 1.077 63.187 62.100 0.017 0.000 1.144 77 T CB -0.314 68.592 68.868 0.063 0.000 0.866 77 T HN 0.190 nan 8.240 nan 0.000 0.434 78 L N 0.182 121.281 121.223 -0.207 0.000 2.027 78 L HA -0.149 4.191 4.340 -0.000 0.000 0.206 78 L C 2.638 179.292 176.870 -0.361 0.000 1.074 78 L CA 1.966 56.545 54.840 -0.433 0.000 0.745 78 L CB -0.408 41.313 42.059 -0.564 0.000 0.898 78 L HN 0.386 nan 8.230 nan 0.000 0.433 79 H N -0.739 118.206 119.070 -0.208 0.000 2.353 79 H HA -0.124 4.432 4.556 -0.000 0.000 0.300 79 H C 1.964 177.305 175.328 0.021 0.000 1.090 79 H CA 1.882 57.901 56.048 -0.048 0.000 1.327 79 H CB -0.245 29.504 29.762 -0.022 0.000 1.383 79 H HN 0.330 nan 8.280 nan 0.000 0.508 80 G N -1.242 107.577 108.800 0.031 0.000 2.402 80 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.216 80 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.216 80 G C 1.613 176.530 174.900 0.028 0.000 1.162 80 G CA 1.031 46.142 45.100 0.018 0.000 0.777 80 G HN 0.568 nan 8.290 nan 0.000 0.539 81 H N -0.812 118.215 119.070 -0.072 0.000 2.353 81 H HA -0.086 4.470 4.556 -0.000 0.000 0.300 81 H C 2.152 177.534 175.328 0.089 0.000 1.090 81 H CA 1.817 57.839 56.048 -0.042 0.000 1.327 81 H CB -0.186 29.485 29.762 -0.152 0.000 1.383 81 H HN 0.380 nan 8.280 nan 0.000 0.508 82 W N 0.582 121.813 121.300 -0.114 0.000 2.436 82 W HA 0.159 4.819 4.660 -0.000 0.000 0.284 82 W C 2.641 179.066 176.519 -0.157 0.000 1.225 82 W CA 1.121 58.385 57.345 -0.135 0.000 1.271 82 W CB -1.116 28.294 29.460 -0.083 0.000 1.114 82 W HN 0.388 nan 8.180 nan 0.000 0.559 83 G N 0.824 109.628 108.800 0.005 0.000 2.453 83 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.215 83 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.215 83 G C 1.396 176.280 174.900 -0.027 0.000 1.201 83 G CA 1.274 46.328 45.100 -0.077 0.000 0.784 83 G HN -0.019 nan 8.290 nan 0.000 0.545 84 I N 2.188 122.749 120.570 -0.015 0.000 2.335 84 I HA -0.129 4.041 4.170 -0.000 0.000 0.251 84 I C 3.041 179.148 176.117 -0.018 0.000 1.129 84 I CA 1.297 62.599 61.300 0.003 0.000 1.402 84 I CB -1.671 36.344 38.000 0.025 0.000 1.069 84 I HN 0.244 nan 8.210 nan 0.000 0.424 85 G N 0.726 109.495 108.800 -0.053 0.000 2.469 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.219 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.219 85 G C 1.527 176.400 174.900 -0.045 0.000 1.150 85 G CA 0.450 45.512 45.100 -0.062 0.000 0.763 85 G HN 0.380 nan 8.290 nan 0.000 0.561 86 Q N 0.107 119.888 119.800 -0.031 0.000 2.079 86 Q HA -0.037 4.303 4.340 -0.000 0.000 0.200 86 Q C 3.006 178.944 176.000 -0.104 0.000 0.974 86 Q CA 1.155 56.925 55.803 -0.055 0.000 0.840 86 Q CB -0.727 27.990 28.738 -0.035 0.000 0.898 86 Q HN 0.447 nan 8.270 nan 0.000 0.430 87 V N 0.578 120.450 119.914 -0.071 0.000 2.343 87 V HA -0.198 3.921 4.120 -0.000 0.000 0.247 87 V C 2.514 178.567 176.094 -0.068 0.000 1.051 87 V CA 1.331 63.586 62.300 -0.075 0.000 1.036 87 V CB -0.739 31.128 31.823 0.074 0.000 0.654 87 V HN 0.075 nan 8.190 nan 0.000 0.451 88 V N 1.136 121.041 119.914 -0.015 0.000 2.295 88 V HA -0.250 3.870 4.120 -0.000 0.000 0.246 88 V C 2.847 178.920 176.094 -0.036 0.000 1.049 88 V CA 2.586 64.891 62.300 0.009 0.000 1.024 88 V CB -1.153 30.677 31.823 0.012 0.000 0.648 88 V HN 0.825 nan 8.190 nan 0.000 0.447 89 T N -2.588 111.922 114.554 -0.073 0.000 2.929 89 T HA -0.186 4.163 4.350 -0.000 0.000 0.271 89 T C 1.379 176.005 174.700 -0.124 0.000 1.085 89 T CA 1.606 63.657 62.100 -0.083 0.000 1.125 89 T CB -0.355 68.462 68.868 -0.086 0.000 0.874 89 T HN 0.415 nan 8.240 nan 0.000 0.494 90 D N 0.251 120.509 120.400 -0.236 0.000 2.162 90 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 90 D C 1.505 177.607 176.300 -0.330 0.000 0.964 90 D CA 1.034 54.799 54.000 -0.391 0.000 0.847 90 D CB -0.144 40.219 40.800 -0.729 0.000 0.988 90 D HN 0.619 nan 8.370 nan 0.000 0.480 91 Y N -0.173 120.128 120.300 0.002 0.000 2.559 91 Y HA 0.185 4.735 4.550 -0.000 0.000 0.279 91 Y C 0.896 176.798 175.900 0.002 0.000 1.117 91 Y CA -0.342 57.760 58.100 0.003 0.000 1.263 91 Y CB 0.510 38.973 38.460 0.004 0.000 1.230 91 Y HN -0.330 nan 8.280 nan 0.000 0.528 92 V N 4.557 124.553 119.914 0.137 0.000 2.377 92 V HA 0.054 4.174 4.120 -0.000 0.000 0.254 92 V C 0.060 176.184 176.094 0.049 0.000 1.060 92 V CA -0.238 62.111 62.300 0.083 0.000 1.068 92 V CB -0.723 31.137 31.823 0.061 0.000 1.113 92 V HN 0.171 nan 8.190 nan 0.000 0.484 93 R N 3.647 124.177 120.500 0.050 0.000 2.357 93 R HA 0.667 5.007 4.340 -0.000 0.000 0.296 93 R C 0.554 176.868 176.300 0.023 0.000 1.052 93 R CA 0.243 56.362 56.100 0.032 0.000 0.988 93 R CB 1.361 31.682 30.300 0.035 0.000 1.025 93 R HN 0.999 nan 8.270 nan 0.000 0.469 94 G N 2.492 111.300 108.800 0.015 0.000 2.906 94 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.686 94 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.686 94 G C -0.092 174.814 174.900 0.009 0.000 1.170 94 G CA -0.711 44.396 45.100 0.011 0.000 0.775 94 G HN 0.500 nan 8.290 nan 0.000 0.630 95 D N 0.842 121.245 120.400 0.006 0.000 2.144 95 D HA -0.036 4.604 4.640 -0.000 0.000 0.200 95 D C 2.679 178.984 176.300 0.007 0.000 0.978 95 D CA 1.830 55.832 54.000 0.004 0.000 0.833 95 D CB -0.132 40.669 40.800 0.002 0.000 0.961 95 D HN 0.804 nan 8.370 nan 0.000 0.470 96 A N 0.802 123.628 122.820 0.009 0.000 1.855 96 A HA -0.098 4.221 4.320 -0.000 0.000 0.215 96 A C 2.381 179.974 177.584 0.015 0.000 1.191 96 A CA 0.841 52.885 52.037 0.011 0.000 0.613 96 A CB -0.810 18.197 19.000 0.011 0.000 0.829 96 A HN 0.171 nan 8.150 nan 0.000 0.442 97 L N -1.082 120.150 121.223 0.016 0.000 2.093 97 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 97 L C 2.891 179.775 176.870 0.022 0.000 1.085 97 L CA 1.607 56.459 54.840 0.020 0.000 0.755 97 L CB -0.302 41.770 42.059 0.022 0.000 0.904 97 L HN 0.561 nan 8.230 nan 0.000 0.435 98 Q N -0.018 119.793 119.800 0.018 0.000 2.119 98 Q HA -0.259 4.081 4.340 -0.000 0.000 0.201 98 Q C 2.245 178.255 176.000 0.017 0.000 0.972 98 Q CA 1.457 57.269 55.803 0.016 0.000 0.847 98 Q CB 0.094 28.835 28.738 0.006 0.000 0.903 98 Q HN 0.280 nan 8.270 nan 0.000 0.433 99 K N -0.387 120.023 120.400 0.016 0.000 2.097 99 K HA -0.140 4.180 4.320 -0.000 0.000 0.206 99 K C 1.856 178.473 176.600 0.029 0.000 1.049 99 K CA 1.093 57.392 56.287 0.020 0.000 0.933 99 K CB -0.100 32.410 32.500 0.017 0.000 0.717 99 K HN 0.236 nan 8.250 nan 0.000 0.442 100 A N 0.991 123.828 122.820 0.028 0.000 1.898 100 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 100 A C 2.291 179.899 177.584 0.040 0.000 1.181 100 A CA 1.675 53.732 52.037 0.033 0.000 0.620 100 A CB -0.621 18.396 19.000 0.028 0.000 0.819 100 A HN 0.435 nan 8.150 nan 0.000 0.442 101 A N -0.435 122.408 122.820 0.039 0.000 1.933 101 A HA -0.117 4.203 4.320 -0.000 0.000 0.218 101 A C 2.079 179.696 177.584 0.054 0.000 1.175 101 A CA 1.669 53.733 52.037 0.045 0.000 0.628 101 A CB -0.322 18.703 19.000 0.041 0.000 0.814 101 A HN 0.325 nan 8.150 nan 0.000 0.444 102 K N -0.143 120.287 120.400 0.049 0.000 2.148 102 K HA -0.009 4.310 4.320 -0.000 0.000 0.204 102 K C 2.206 178.863 176.600 0.095 0.000 1.050 102 K CA 1.203 57.527 56.287 0.063 0.000 0.942 102 K CB -0.530 31.997 32.500 0.044 0.000 0.724 102 K HN 0.465 nan 8.250 nan 0.000 0.446 103 A N 0.755 123.621 122.820 0.077 0.000 1.872 103 A HA -0.019 4.301 4.320 -0.000 0.000 0.214 103 A C 2.443 180.083 177.584 0.093 0.000 1.187 103 A CA 1.799 53.885 52.037 0.081 0.000 0.614 103 A CB -0.945 18.092 19.000 0.061 0.000 0.826 103 A HN 0.351 nan 8.150 nan 0.000 0.442 104 G N -0.244 108.606 108.800 0.083 0.000 2.432 104 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.219 104 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.219 104 G C 1.472 176.437 174.900 0.108 0.000 1.135 104 G CA 1.236 46.387 45.100 0.085 0.000 0.767 104 G HN 0.508 nan 8.290 nan 0.000 0.550 105 L N -0.052 121.245 121.223 0.123 0.000 2.072 105 L HA 0.208 4.548 4.340 -0.000 0.000 0.205 105 L C 2.451 179.464 176.870 0.239 0.000 1.079 105 L CA 1.256 56.196 54.840 0.168 0.000 0.752 105 L CB -0.532 41.614 42.059 0.145 0.000 0.906 105 L HN 0.144 nan 8.230 nan 0.000 0.436 106 L N 0.259 121.623 121.223 0.235 0.000 2.012 106 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 106 L C 2.538 179.455 176.870 0.078 0.000 1.073 106 L CA 2.194 57.130 54.840 0.159 0.000 0.748 106 L CB -1.154 40.983 42.059 0.130 0.000 0.891 106 L HN 0.330 nan 8.230 nan 0.000 0.431 107 A N -0.656 122.240 122.820 0.127 0.000 1.877 107 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 107 A C 2.267 180.029 177.584 0.297 0.000 1.186 107 A CA 1.800 53.952 52.037 0.192 0.000 0.620 107 A CB -1.058 18.077 19.000 0.226 0.000 0.822 107 A HN 0.501 nan 8.150 nan 0.000 0.443 108 L N -0.035 121.321 121.223 0.221 0.000 2.079 108 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 108 L C 2.236 179.217 176.870 0.186 0.000 1.081 108 L CA 2.595 57.553 54.840 0.197 0.000 0.752 108 L CB -0.932 41.202 42.059 0.125 0.000 0.896 108 L HN 0.368 nan 8.230 nan 0.000 0.433 109 S N 0.184 115.963 115.700 0.132 0.000 2.387 109 S HA -0.035 4.435 4.470 -0.000 0.000 0.226 109 S C 2.124 176.746 174.600 0.037 0.000 1.026 109 S CA 1.015 59.246 58.200 0.052 0.000 0.972 109 S CB -0.171 62.958 63.200 -0.118 0.000 0.814 109 S HN 0.659 nan 8.310 nan 0.000 0.477 110 A N 0.860 123.688 122.820 0.013 0.000 1.877 110 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 110 A C 1.845 179.427 177.584 -0.002 0.000 1.186 110 A CA 1.332 53.355 52.037 -0.024 0.000 0.620 110 A CB -0.928 18.007 19.000 -0.108 0.000 0.822 110 A HN 0.482 nan 8.150 nan 0.000 0.443 111 F N 0.526 120.499 119.950 0.038 0.000 2.186 111 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 111 F C 2.774 178.599 175.800 0.041 0.000 1.090 111 F CA 1.841 59.858 58.000 0.029 0.000 1.307 111 F CB -0.517 38.492 39.000 0.014 0.000 1.019 111 F HN 0.155 nan 8.300 nan 0.000 0.489 112 T N 0.022 114.719 114.554 0.239 0.000 2.708 112 T HA -0.235 4.114 4.350 -0.000 0.000 0.266 112 T C 1.713 176.517 174.700 0.173 0.000 1.037 112 T CA 1.451 63.653 62.100 0.170 0.000 1.146 112 T CB -0.656 68.296 68.868 0.140 0.000 0.865 112 T HN 0.211 nan 8.240 nan 0.000 0.435 113 F N 2.161 122.129 119.950 0.031 0.000 2.171 113 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 113 F C 2.390 178.226 175.800 0.060 0.000 1.090 113 F CA 0.703 58.718 58.000 0.025 0.000 1.293 113 F CB -0.727 38.261 39.000 -0.020 0.000 1.013 113 F HN 0.133 nan 8.300 nan 0.000 0.486 114 A N 0.285 123.084 122.820 -0.035 0.000 1.877 114 A HA -0.036 4.284 4.320 -0.000 0.000 0.216 114 A C 2.541 180.124 177.584 -0.002 0.000 1.186 114 A CA 1.655 53.636 52.037 -0.093 0.000 0.620 114 A CB -1.787 17.179 19.000 -0.056 0.000 0.822 114 A HN 0.481 nan 8.150 nan 0.000 0.443 115 G N -0.138 108.703 108.800 0.067 0.000 2.440 115 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.218 115 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.218 115 G C 1.566 176.568 174.900 0.169 0.000 1.154 115 G CA 1.118 46.294 45.100 0.127 0.000 0.767 115 G HN 0.435 nan 8.290 nan 0.000 0.552 116 L N -0.112 121.149 121.223 0.063 0.000 2.056 116 L HA -0.093 4.247 4.340 -0.000 0.000 0.207 116 L C 3.064 179.966 176.870 0.054 0.000 1.078 116 L CA 0.771 55.637 54.840 0.043 0.000 0.749 116 L CB -0.584 41.471 42.059 -0.008 0.000 0.901 116 L HN 0.246 nan 8.230 nan 0.000 0.433 117 C N -1.180 118.070 119.300 -0.084 0.000 2.429 117 C HA -0.226 4.234 4.460 -0.000 0.000 0.277 117 C C 2.760 177.859 174.990 0.182 0.000 1.262 117 C CA 0.511 59.527 59.018 -0.004 0.000 1.733 117 C CB -0.781 26.828 27.740 -0.218 0.000 2.010 117 C HN 0.524 nan 8.230 nan 0.000 0.483 118 Y N 0.253 120.611 120.300 0.097 0.000 2.165 118 Y HA -0.239 4.311 4.550 -0.000 0.000 0.286 118 Y C 2.230 178.290 175.900 0.267 0.000 1.155 118 Y CA 1.944 60.172 58.100 0.213 0.000 1.164 118 Y CB -0.616 37.934 38.460 0.150 0.000 0.978 118 Y HN 0.347 nan 8.280 nan 0.000 0.513 119 F N 1.091 121.151 119.950 0.185 0.000 2.134 119 F HA -0.250 4.276 4.527 -0.000 0.000 0.299 119 F C 2.021 177.797 175.800 -0.040 0.000 1.097 119 F CA 2.013 60.058 58.000 0.076 0.000 1.264 119 F CB -0.473 38.571 39.000 0.073 0.000 1.001 119 F HN 0.058 nan 8.300 nan 0.000 0.479 120 N N -0.823 117.933 118.700 0.093 0.000 2.244 120 N HA -0.215 4.525 4.740 -0.000 0.000 0.183 120 N C 1.648 177.087 175.510 -0.118 0.000 1.016 120 N CA 1.425 54.387 53.050 -0.147 0.000 0.866 120 N CB -0.758 37.384 38.487 -0.575 0.000 0.980 120 N HN 0.451 nan 8.380 nan 0.000 0.430 121 Y N 0.529 120.743 120.300 -0.144 0.000 2.231 121 Y HA -0.022 4.527 4.550 -0.000 0.000 0.294 121 Y C 2.296 177.932 175.900 -0.439 0.000 1.120 121 Y CA 1.529 59.495 58.100 -0.224 0.000 1.141 121 Y CB 0.003 38.315 38.460 -0.246 0.000 1.022 121 Y HN 0.172 nan 8.280 nan 0.000 0.523 122 H N -1.575 117.351 119.070 -0.240 0.000 2.516 122 H HA 0.082 4.638 4.556 -0.000 0.000 0.284 122 H C 0.408 175.514 175.328 -0.370 0.000 0.999 122 H CA 0.738 56.573 56.048 -0.355 0.000 1.303 122 H CB 0.360 29.756 29.762 -0.611 0.000 1.452 122 H HN 0.304 nan 8.280 nan 0.000 0.530 123 D N -0.297 119.875 120.400 -0.380 0.000 2.541 123 D HA 0.035 4.675 4.640 -0.000 0.000 0.276 123 D C 1.226 177.217 176.300 -0.516 0.000 1.190 123 D CA -0.407 53.273 54.000 -0.534 0.000 1.095 123 D CB 1.966 42.181 40.800 -0.976 0.000 1.173 123 D HN -0.144 nan 8.370 nan 0.000 0.604 124 V N -0.684 118.890 119.914 -0.567 0.000 3.306 124 V HA 0.236 4.356 4.120 -0.000 0.000 0.264 124 V C 0.590 176.580 176.094 -0.173 0.000 1.149 124 V CA 1.526 63.661 62.300 -0.276 0.000 1.143 124 V CB -0.527 31.212 31.823 -0.140 0.000 0.767 124 V HN 0.824 nan 8.190 nan 0.000 0.476 125 G N -0.678 108.009 108.800 -0.189 0.000 2.719 125 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.686 125 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.686 125 G C 0.192 175.270 174.900 0.296 0.000 1.201 125 G CA -0.211 44.933 45.100 0.074 0.000 0.768 125 G HN 0.181 nan 8.290 nan 0.000 0.629 126 I N 0.441 121.147 120.570 0.226 0.000 2.113 126 I HA -0.331 3.839 4.170 -0.000 0.000 0.242 126 I C 3.145 179.295 176.117 0.055 0.000 1.064 126 I CA 2.391 63.745 61.300 0.090 0.000 1.320 126 I CB -0.666 37.321 38.000 -0.022 0.000 1.028 126 I HN 0.694 nan 8.210 nan 0.000 0.406 127 C N 0.461 119.772 119.300 0.020 0.000 2.413 127 C HA -0.194 4.266 4.460 -0.000 0.000 0.276 127 C C 2.878 177.874 174.990 0.011 0.000 1.236 127 C CA 1.203 60.219 59.018 -0.004 0.000 1.735 127 C CB -0.875 26.851 27.740 -0.024 0.000 2.031 127 C HN 0.433 nan 8.230 nan 0.000 0.474 128 K N 1.405 121.822 120.400 0.027 0.000 2.155 128 K HA 0.044 4.364 4.320 -0.000 0.000 0.203 128 K C 1.956 178.602 176.600 0.077 0.000 1.052 128 K CA 1.526 57.832 56.287 0.031 0.000 0.948 128 K CB -0.424 32.080 32.500 0.008 0.000 0.728 128 K HN 0.376 nan 8.250 nan 0.000 0.448 129 A N 0.024 122.927 122.820 0.139 0.000 1.898 129 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 129 A C 2.219 179.883 177.584 0.132 0.000 1.181 129 A CA 1.717 53.868 52.037 0.189 0.000 0.620 129 A CB -0.676 18.520 19.000 0.326 0.000 0.819 129 A HN 0.109 nan 8.150 nan 0.000 0.442 130 V N -0.075 119.891 119.914 0.086 0.000 2.358 130 V HA -0.222 3.898 4.120 -0.000 0.000 0.246 130 V C 3.031 179.198 176.094 0.121 0.000 1.047 130 V CA 1.792 64.138 62.300 0.076 0.000 1.035 130 V CB -1.298 30.505 31.823 -0.034 0.000 0.658 130 V HN 0.602 nan 8.190 nan 0.000 0.452 131 A N -0.323 122.544 122.820 0.078 0.000 1.908 131 A HA -0.248 4.072 4.320 -0.000 0.000 0.218 131 A C 2.258 179.921 177.584 0.131 0.000 1.181 131 A CA 2.338 54.426 52.037 0.086 0.000 0.627 131 A CB -0.463 18.555 19.000 0.030 0.000 0.818 131 A HN 0.501 nan 8.150 nan 0.000 0.445 132 M N -1.470 118.199 119.600 0.115 0.000 2.099 132 M HA -0.072 4.408 4.480 -0.000 0.000 0.262 132 M C 2.226 178.605 176.300 0.132 0.000 1.067 132 M CA 1.491 56.854 55.300 0.105 0.000 1.124 132 M CB -0.423 32.229 32.600 0.087 0.000 1.353 132 M HN 0.437 nan 8.290 nan 0.000 0.410 133 L N -0.325 121.000 121.223 0.170 0.000 2.127 133 L HA -0.197 4.143 4.340 -0.000 0.000 0.211 133 L C 2.068 179.062 176.870 0.207 0.000 1.089 133 L CA 1.806 56.755 54.840 0.181 0.000 0.757 133 L CB -0.479 41.714 42.059 0.224 0.000 0.899 133 L HN 0.419 nan 8.230 nan 0.000 0.434 134 W N 0.993 122.307 121.300 0.025 0.000 2.476 134 W HA -0.064 4.596 4.660 -0.000 0.000 0.281 134 W C 1.034 177.566 176.519 0.022 0.000 1.230 134 W CA 0.787 58.147 57.345 0.025 0.000 1.287 134 W CB 0.170 29.651 29.460 0.034 0.000 1.108 134 W HN 0.253 nan 8.180 nan 0.000 0.567 135 K N 1.097 121.597 120.400 0.167 0.000 3.006 135 K HA 0.247 4.567 4.320 -0.000 0.000 0.262 135 K C -0.438 176.174 176.600 0.019 0.000 1.289 135 K CA -0.095 56.236 56.287 0.073 0.000 1.245 135 K CB -0.085 32.466 32.500 0.085 0.000 1.614 135 K HN -0.047 nan 8.250 nan 0.000 0.322 136 L N 0.000 121.202 121.223 -0.034 0.000 2.949 136 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 136 L CA 0.000 54.815 54.840 -0.043 0.000 0.813 136 L CB 0.000 42.026 42.059 -0.055 0.000 0.961 136 L HN 0.000 nan 8.230 nan 0.000 0.502