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 2atk_1_C DATA FIRST_RESID 22 DATA SEQUENCE SALHWRAAGA ATVLLVIVLL AGSYLAVLAE RGAPGAQLIT YPRALWWSVA DATA SEQUENCE TATTVGYGDL YPVTLWGRCV AVVVMVAGIT SFGLVTAALA TWFVGREQER DATA SEQUENCE RGH 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 22 S HA 0.000 nan 4.470 nan 0.000 0.327 22 S C 0.000 174.600 174.600 -0.000 0.000 1.055 22 S CA 0.000 58.212 58.200 0.019 0.000 1.107 22 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 23 A N 2.973 125.780 122.820 -0.022 0.000 2.425 23 A HA 0.496 4.816 4.320 -0.000 0.000 0.242 23 A C 1.404 178.823 177.584 -0.275 0.000 1.077 23 A CA -0.072 51.836 52.037 -0.214 0.000 0.781 23 A CB -0.008 18.684 19.000 -0.512 0.000 1.020 23 A HN 1.416 nan 8.150 nan 0.000 0.494 24 L N 1.732 122.831 121.223 -0.208 0.000 1.978 24 L HA -0.286 4.054 4.340 -0.000 0.000 0.218 24 L C 2.474 179.262 176.870 -0.137 0.000 1.075 24 L CA 3.399 58.168 54.840 -0.118 0.000 0.767 24 L CB -1.225 40.804 42.059 -0.050 0.000 0.890 24 L HN 0.994 nan 8.230 nan 0.000 0.434 25 H N -3.303 115.711 119.070 -0.094 0.000 2.426 25 H HA -0.245 4.311 4.556 -0.000 0.000 0.298 25 H C 1.852 177.111 175.328 -0.116 0.000 1.107 25 H CA 1.935 57.877 56.048 -0.177 0.000 1.298 25 H CB -1.531 28.027 29.762 -0.339 0.000 1.377 25 H HN 0.597 nan 8.280 nan 0.000 0.519 26 W N 0.996 122.093 121.300 -0.339 0.000 2.595 26 W HA 0.105 4.765 4.660 -0.000 0.000 0.257 26 W C 2.228 178.672 176.519 -0.125 0.000 1.267 26 W CA -0.019 57.225 57.345 -0.168 0.000 1.300 26 W CB 0.238 29.537 29.460 -0.269 0.000 1.120 26 W HN 0.162 nan 8.180 nan 0.000 0.618 27 R N -0.459 120.106 120.500 0.109 0.000 2.087 27 R HA 0.052 4.392 4.340 -0.000 0.000 0.216 27 R C 2.427 178.753 176.300 0.043 0.000 1.114 27 R CA 1.021 57.152 56.100 0.052 0.000 1.002 27 R CB -0.815 29.490 30.300 0.008 0.000 0.903 27 R HN 0.026 nan 8.270 nan 0.000 0.445 28 A N 1.664 124.505 122.820 0.034 0.000 1.908 28 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 28 A C 2.358 179.961 177.584 0.032 0.000 1.181 28 A CA 1.848 53.898 52.037 0.021 0.000 0.627 28 A CB -0.656 18.352 19.000 0.014 0.000 0.818 28 A HN 0.395 nan 8.150 nan 0.000 0.445 29 A N -0.432 122.436 122.820 0.081 0.000 1.865 29 A HA 0.063 4.383 4.320 -0.000 0.000 0.217 29 A C 2.473 180.085 177.584 0.048 0.000 1.191 29 A CA 2.201 54.295 52.037 0.096 0.000 0.623 29 A CB -1.546 17.610 19.000 0.260 0.000 0.826 29 A HN 0.769 nan 8.150 nan 0.000 0.444 30 G N -0.667 108.169 108.800 0.061 0.000 2.480 30 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.216 30 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.216 30 G C 1.838 176.730 174.900 -0.014 0.000 1.200 30 G CA 1.890 46.993 45.100 0.006 0.000 0.782 30 G HN 0.916 nan 8.290 nan 0.000 0.554 31 A N 1.338 124.153 122.820 -0.007 0.000 1.903 31 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 31 A C 2.860 180.426 177.584 -0.030 0.000 1.191 31 A CA 2.982 55.008 52.037 -0.017 0.000 0.638 31 A CB -1.078 17.916 19.000 -0.011 0.000 0.823 31 A HN 1.052 nan 8.150 nan 0.000 0.451 32 A N -1.307 121.492 122.820 -0.034 0.000 1.940 32 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 32 A C 2.282 179.812 177.584 -0.089 0.000 1.176 32 A CA 2.407 54.409 52.037 -0.058 0.000 0.631 32 A CB -1.296 17.665 19.000 -0.064 0.000 0.814 32 A HN 0.493 nan 8.150 nan 0.000 0.446 33 T N -0.732 113.767 114.554 -0.092 0.000 2.867 33 T HA -0.066 4.284 4.350 -0.000 0.000 0.268 33 T C 1.828 176.482 174.700 -0.076 0.000 1.057 33 T CA 1.309 63.341 62.100 -0.113 0.000 1.136 33 T CB -0.288 68.522 68.868 -0.097 0.000 0.874 33 T HN 0.155 nan 8.240 nan 0.000 0.466 34 V N 1.324 121.206 119.914 -0.053 0.000 2.270 34 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 34 V C 2.383 178.456 176.094 -0.035 0.000 1.043 34 V CA 1.221 63.498 62.300 -0.039 0.000 1.014 34 V CB -0.561 31.243 31.823 -0.031 0.000 0.645 34 V HN 0.311 nan 8.190 nan 0.000 0.447 35 L N -0.313 120.888 121.223 -0.037 0.000 2.079 35 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 35 L C 2.174 179.025 176.870 -0.031 0.000 1.081 35 L CA 1.904 56.727 54.840 -0.029 0.000 0.752 35 L CB -0.691 41.351 42.059 -0.028 0.000 0.896 35 L HN 0.348 nan 8.230 nan 0.000 0.433 36 L N -1.501 119.691 121.223 -0.052 0.000 2.046 36 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 36 L C 2.338 179.192 176.870 -0.026 0.000 1.077 36 L CA 1.698 56.505 54.840 -0.054 0.000 0.747 36 L CB -0.641 41.349 42.059 -0.116 0.000 0.896 36 L HN 0.068 nan 8.230 nan 0.000 0.432 37 V N -0.015 119.883 119.914 -0.025 0.000 2.469 37 V HA -0.305 3.815 4.120 -0.000 0.000 0.251 37 V C 2.457 178.556 176.094 0.009 0.000 1.064 37 V CA 2.144 64.443 62.300 -0.002 0.000 1.066 37 V CB -0.569 31.251 31.823 -0.005 0.000 0.667 37 V HN 0.454 nan 8.190 nan 0.000 0.461 38 I N -0.610 119.960 120.570 -0.000 0.000 2.163 38 I HA -0.176 3.994 4.170 -0.000 0.000 0.240 38 I C 2.379 178.510 176.117 0.023 0.000 1.081 38 I CA 1.173 62.476 61.300 0.005 0.000 1.353 38 I CB -0.555 37.442 38.000 -0.005 0.000 1.054 38 I HN 0.096 nan 8.210 nan 0.000 0.407 39 V N 1.268 121.195 119.914 0.021 0.000 2.380 39 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 39 V C 2.435 178.565 176.094 0.060 0.000 1.063 39 V CA 1.762 64.085 62.300 0.038 0.000 1.055 39 V CB -0.601 31.236 31.823 0.023 0.000 0.657 39 V HN 0.366 nan 8.190 nan 0.000 0.455 40 L N -0.965 120.288 121.223 0.049 0.000 1.989 40 L HA -0.205 4.135 4.340 -0.000 0.000 0.211 40 L C 2.432 179.372 176.870 0.117 0.000 1.071 40 L CA 1.688 56.571 54.840 0.071 0.000 0.749 40 L CB -0.592 41.504 42.059 0.062 0.000 0.890 40 L HN 0.306 nan 8.230 nan 0.000 0.431 41 L N -0.416 120.864 121.223 0.095 0.000 1.988 41 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 41 L C 2.948 179.900 176.870 0.138 0.000 1.071 41 L CA 1.262 56.164 54.840 0.104 0.000 0.744 41 L CB -0.883 41.205 42.059 0.048 0.000 0.893 41 L HN 0.234 nan 8.230 nan 0.000 0.433 42 A N 0.537 123.420 122.820 0.105 0.000 1.917 42 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 42 A C 2.379 180.094 177.584 0.218 0.000 1.182 42 A CA 2.041 54.160 52.037 0.136 0.000 0.633 42 A CB -1.407 17.643 19.000 0.085 0.000 0.819 42 A HN 0.497 nan 8.150 nan 0.000 0.448 43 G N -0.708 108.210 108.800 0.197 0.000 2.421 43 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 43 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 43 G C 1.829 176.931 174.900 0.338 0.000 1.171 43 G CA 1.362 46.616 45.100 0.256 0.000 0.775 43 G HN 0.522 nan 8.290 nan 0.000 0.543 44 S N -0.164 115.739 115.700 0.337 0.000 2.370 44 S HA -0.185 4.285 4.470 -0.000 0.000 0.226 44 S C 1.980 176.790 174.600 0.350 0.000 1.033 44 S CA 1.418 59.843 58.200 0.375 0.000 1.011 44 S CB -0.464 62.940 63.200 0.340 0.000 0.852 44 S HN 0.517 nan 8.310 nan 0.000 0.457 45 Y N 2.061 122.479 120.300 0.198 0.000 2.133 45 Y HA -0.014 4.536 4.550 -0.000 0.000 0.287 45 Y C 1.978 177.987 175.900 0.183 0.000 1.134 45 Y CA 1.215 59.417 58.100 0.171 0.000 1.133 45 Y CB -0.485 37.986 38.460 0.019 0.000 0.987 45 Y HN 0.114 nan 8.280 nan 0.000 0.502 46 L N -0.431 120.880 121.223 0.146 0.000 2.083 46 L HA -0.209 4.131 4.340 -0.000 0.000 0.209 46 L C 2.734 179.613 176.870 0.016 0.000 1.083 46 L CA 0.979 55.847 54.840 0.047 0.000 0.752 46 L CB -0.966 41.172 42.059 0.131 0.000 0.899 46 L HN 0.359 nan 8.230 nan 0.000 0.433 47 A N -0.034 122.827 122.820 0.067 0.000 1.851 47 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 47 A C 2.334 179.863 177.584 -0.092 0.000 1.195 47 A CA 2.122 54.140 52.037 -0.031 0.000 0.622 47 A CB -1.000 17.935 19.000 -0.108 0.000 0.831 47 A HN 0.171 nan 8.150 nan 0.000 0.444 48 V N -0.464 119.405 119.914 -0.074 0.000 2.282 48 V HA -0.279 3.841 4.120 -0.000 0.000 0.249 48 V C 2.570 178.585 176.094 -0.132 0.000 1.057 48 V CA 2.154 64.378 62.300 -0.125 0.000 1.032 48 V CB -0.812 30.920 31.823 -0.152 0.000 0.645 48 V HN 0.505 nan 8.190 nan 0.000 0.447 49 L N 0.185 121.316 121.223 -0.154 0.000 2.012 49 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 49 L C 2.578 179.418 176.870 -0.050 0.000 1.073 49 L CA 2.364 57.129 54.840 -0.125 0.000 0.748 49 L CB -1.027 40.932 42.059 -0.167 0.000 0.891 49 L HN 0.295 nan 8.230 nan 0.000 0.431 50 A N -1.247 121.561 122.820 -0.019 0.000 1.933 50 A HA -0.160 4.160 4.320 -0.000 0.000 0.218 50 A C 2.199 179.786 177.584 0.004 0.000 1.175 50 A CA 1.518 53.588 52.037 0.054 0.000 0.628 50 A CB -0.331 18.736 19.000 0.113 0.000 0.814 50 A HN 0.424 nan 8.150 nan 0.000 0.444 51 E N 0.119 120.284 120.200 -0.059 0.000 2.086 51 E HA -0.011 4.339 4.350 -0.000 0.000 0.190 51 E C 0.613 177.166 176.600 -0.078 0.000 0.975 51 E CA 0.106 56.453 56.400 -0.089 0.000 0.813 51 E CB -0.210 29.403 29.700 -0.145 0.000 0.768 51 E HN 0.520 nan 8.360 nan 0.000 0.457 52 R N 0.064 120.516 120.500 -0.080 0.000 2.585 52 R HA 0.152 4.492 4.340 -0.000 0.000 0.275 52 R C 1.035 177.307 176.300 -0.046 0.000 1.018 52 R CA 0.975 57.033 56.100 -0.070 0.000 1.072 52 R CB 0.262 30.516 30.300 -0.077 0.000 0.953 52 R HN 0.362 nan 8.270 nan 0.000 0.419 53 G N 0.928 109.703 108.800 -0.041 0.000 2.259 53 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.217 53 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.217 53 G C -0.074 174.805 174.900 -0.035 0.000 1.001 53 G CA -0.156 44.927 45.100 -0.029 0.000 0.627 53 G HN 0.818 nan 8.290 nan 0.000 0.501 54 A N 1.725 124.517 122.820 -0.047 0.000 2.260 54 A HA 0.744 5.064 4.320 -0.000 0.000 0.312 54 A C -1.927 175.626 177.584 -0.052 0.000 1.321 54 A CA -1.137 50.867 52.037 -0.055 0.000 0.928 54 A CB 0.344 19.300 19.000 -0.074 0.000 1.158 54 A HN 0.151 nan 8.150 nan 0.000 0.542 55 P HA 0.172 nan 4.420 nan 0.000 0.261 55 P C 1.182 178.460 177.300 -0.036 0.000 1.173 55 P CA 1.976 65.054 63.100 -0.036 0.000 0.760 55 P CB 0.528 32.210 31.700 -0.030 0.000 0.783 56 G N 1.692 110.475 108.800 -0.028 0.000 2.184 56 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.264 56 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.264 56 G C 0.491 175.376 174.900 -0.024 0.000 0.975 56 G CA 0.026 45.114 45.100 -0.020 0.000 0.642 56 G HN 0.881 nan 8.290 nan 0.000 0.536 57 A N -0.386 122.407 122.820 -0.045 0.000 2.462 57 A HA 0.621 4.941 4.320 -0.000 0.000 0.243 57 A C 1.108 178.662 177.584 -0.050 0.000 1.076 57 A CA 1.282 53.282 52.037 -0.061 0.000 0.773 57 A CB 0.295 19.243 19.000 -0.087 0.000 1.010 57 A HN 0.549 nan 8.150 nan 0.000 0.493 58 Q N 0.661 120.431 119.800 -0.049 0.000 2.353 58 Q HA 0.153 4.493 4.340 -0.000 0.000 0.240 58 Q C -0.359 175.599 176.000 -0.071 0.000 0.868 58 Q CA -0.123 55.660 55.803 -0.033 0.000 0.944 58 Q CB 0.228 28.975 28.738 0.015 0.000 1.104 58 Q HN 0.577 nan 8.270 nan 0.000 0.531 59 L N 2.640 123.776 121.223 -0.144 0.000 2.511 59 L HA 0.104 4.444 4.340 -0.000 0.000 0.239 59 L C 0.652 177.422 176.870 -0.167 0.000 1.400 59 L CA 0.765 55.475 54.840 -0.216 0.000 1.226 59 L CB -0.383 41.412 42.059 -0.441 0.000 1.475 59 L HN 0.280 nan 8.230 nan 0.000 0.428 60 I N -2.634 117.861 120.570 -0.125 0.000 3.966 60 I HA 0.334 4.504 4.170 -0.000 0.000 0.324 60 I C -0.028 175.967 176.117 -0.203 0.000 1.517 60 I CA -0.208 61.002 61.300 -0.151 0.000 1.117 60 I CB 0.386 38.313 38.000 -0.121 0.000 1.190 60 I HN 0.269 nan 8.210 nan 0.000 0.466 61 T N -3.890 110.552 114.554 -0.187 0.000 2.912 61 T HA 0.450 4.800 4.350 -0.000 0.000 0.299 61 T C 0.387 174.986 174.700 -0.169 0.000 1.052 61 T CA -0.508 61.444 62.100 -0.247 0.000 0.996 61 T CB 1.490 70.292 68.868 -0.109 0.000 1.070 61 T HN 0.183 nan 8.240 nan 0.000 0.465 62 Y N 1.289 121.627 120.300 0.063 0.000 2.114 62 Y HA -0.060 4.490 4.550 -0.000 0.000 0.282 62 Y C -0.606 175.370 175.900 0.125 0.000 1.165 62 Y CA 1.337 59.497 58.100 0.100 0.000 1.148 62 Y CB -1.781 36.749 38.460 0.115 0.000 0.972 62 Y HN 0.523 nan 8.280 nan 0.000 0.504 63 P HA -0.164 nan 4.420 nan 0.000 0.215 63 P C 1.365 178.796 177.300 0.218 0.000 1.157 63 P CA 1.535 64.754 63.100 0.198 0.000 0.863 63 P CB 0.035 31.814 31.700 0.132 0.000 0.787 64 R N 0.359 120.971 120.500 0.187 0.000 2.097 64 R HA -0.129 4.211 4.340 -0.000 0.000 0.236 64 R C 2.197 178.706 176.300 0.348 0.000 1.135 64 R CA 2.184 58.426 56.100 0.235 0.000 0.934 64 R CB -1.633 28.750 30.300 0.138 0.000 0.846 64 R HN 0.065 nan 8.270 nan 0.000 0.431 65 A N 0.005 122.996 122.820 0.285 0.000 2.024 65 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 65 A C 2.005 179.907 177.584 0.530 0.000 1.164 65 A CA 1.515 53.783 52.037 0.385 0.000 0.643 65 A CB -0.581 18.564 19.000 0.243 0.000 0.806 65 A HN 0.367 nan 8.150 nan 0.000 0.451 66 L N -1.550 119.918 121.223 0.408 0.000 2.179 66 L HA 0.013 4.353 4.340 -0.000 0.000 0.208 66 L C 2.053 179.160 176.870 0.394 0.000 1.096 66 L CA 1.605 56.658 54.840 0.356 0.000 0.779 66 L CB -0.601 41.626 42.059 0.278 0.000 0.922 66 L HN 0.689 nan 8.230 nan 0.000 0.443 67 W N -1.221 120.206 121.300 0.211 0.000 2.453 67 W HA -0.219 4.441 4.660 -0.000 0.000 0.289 67 W C 2.064 178.706 176.519 0.205 0.000 1.215 67 W CA 0.481 57.930 57.345 0.174 0.000 1.297 67 W CB -0.457 29.101 29.460 0.164 0.000 1.113 67 W HN 0.430 nan 8.180 nan 0.000 0.551 68 W N 1.843 123.268 121.300 0.209 0.000 2.374 68 W HA -0.162 4.498 4.660 -0.000 0.000 0.288 68 W C 2.430 178.940 176.519 -0.016 0.000 1.218 68 W CA 2.397 59.751 57.345 0.015 0.000 1.245 68 W CB -0.762 28.755 29.460 0.095 0.000 1.126 68 W HN -0.287 nan 8.180 nan 0.000 0.545 69 S N 0.022 115.648 115.700 -0.124 0.000 2.355 69 S HA -0.183 4.287 4.470 -0.000 0.000 0.222 69 S C 1.822 176.231 174.600 -0.318 0.000 1.031 69 S CA 1.747 59.725 58.200 -0.369 0.000 0.993 69 S CB -0.693 62.549 63.200 0.070 0.000 0.859 69 S HN 0.121 nan 8.310 nan 0.000 0.453 70 V N 1.940 121.784 119.914 -0.118 0.000 2.343 70 V HA -0.174 3.946 4.120 -0.000 0.000 0.247 70 V C 2.604 178.540 176.094 -0.262 0.000 1.051 70 V CA 1.705 63.962 62.300 -0.071 0.000 1.036 70 V CB -1.200 30.716 31.823 0.154 0.000 0.654 70 V HN 0.535 nan 8.190 nan 0.000 0.451 71 A N -0.003 122.508 122.820 -0.515 0.000 1.865 71 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 71 A C 2.418 179.704 177.584 -0.497 0.000 1.191 71 A CA 2.659 54.326 52.037 -0.617 0.000 0.623 71 A CB -1.123 17.413 19.000 -0.774 0.000 0.826 71 A HN 0.495 nan 8.150 nan 0.000 0.444 72 T N 0.352 114.548 114.554 -0.596 0.000 2.746 72 T HA -0.013 4.337 4.350 -0.000 0.000 0.267 72 T C 2.159 176.673 174.700 -0.310 0.000 1.039 72 T CA 1.549 63.346 62.100 -0.505 0.000 1.142 72 T CB -0.444 67.951 68.868 -0.789 0.000 0.866 72 T HN 0.602 nan 8.240 nan 0.000 0.444 73 A N 1.729 124.394 122.820 -0.259 0.000 1.972 73 A HA -0.070 4.250 4.320 -0.000 0.000 0.219 73 A C 2.360 179.931 177.584 -0.021 0.000 1.169 73 A CA 1.796 53.783 52.037 -0.084 0.000 0.635 73 A CB -0.859 18.133 19.000 -0.013 0.000 0.810 73 A HN 0.598 nan 8.150 nan 0.000 0.446 74 T N -2.648 111.833 114.554 -0.121 0.000 3.235 74 T HA 0.237 4.587 4.350 -0.000 0.000 0.251 74 T C 0.678 175.236 174.700 -0.237 0.000 1.060 74 T CA 0.935 62.911 62.100 -0.207 0.000 0.949 74 T CB -1.233 67.501 68.868 -0.223 0.000 1.020 74 T HN 1.275 nan 8.240 nan 0.000 0.564 75 T N -1.085 113.346 114.554 -0.204 0.000 3.996 75 T HA -0.181 4.169 4.350 -0.000 0.000 0.348 75 T C 0.062 174.614 174.700 -0.247 0.000 0.757 75 T CA 0.401 62.384 62.100 -0.195 0.000 1.898 75 T CB -3.066 65.715 68.868 -0.145 0.000 1.861 75 T HN 0.482 nan 8.240 nan 0.000 0.821 76 V N 0.488 120.197 119.914 -0.343 0.000 2.483 76 V HA 0.828 4.948 4.120 -0.000 0.000 0.295 76 V C 1.068 176.826 176.094 -0.559 0.000 1.035 76 V CA -0.222 61.798 62.300 -0.467 0.000 0.896 76 V CB 1.828 33.299 31.823 -0.588 0.000 0.986 76 V HN 0.819 nan 8.190 nan 0.000 0.447 77 G N 2.528 111.021 108.800 -0.512 0.000 2.417 77 G HA2 0.650 4.610 3.960 -0.000 0.000 0.334 77 G HA3 0.650 4.610 3.960 -0.000 0.000 0.334 77 G C -1.544 173.080 174.900 -0.459 0.000 1.150 77 G CA -0.391 44.482 45.100 -0.377 0.000 0.923 77 G HN 0.617 nan 8.290 nan 0.000 0.485 78 Y N 0.929 121.182 120.300 -0.078 0.000 2.475 78 Y HA 0.427 4.977 4.550 -0.000 0.000 0.343 78 Y C 0.976 176.835 175.900 -0.068 0.000 1.068 78 Y CA 0.129 58.199 58.100 -0.051 0.000 1.307 78 Y CB 1.624 40.078 38.460 -0.010 0.000 1.097 78 Y HN 1.217 nan 8.280 nan 0.000 0.530 79 G N 2.569 111.390 108.800 0.035 0.000 2.559 79 G HA2 -0.353 3.607 3.960 -0.000 0.000 0.282 79 G HA3 -0.353 3.607 3.960 -0.000 0.000 0.282 79 G C 0.163 174.889 174.900 -0.289 0.000 1.177 79 G CA 0.684 45.743 45.100 -0.068 0.000 0.960 79 G HN 0.700 nan 8.290 nan 0.000 0.540 80 D N 0.084 120.302 120.400 -0.303 0.000 2.720 80 D HA 0.228 4.868 4.640 -0.000 0.000 0.285 80 D C 0.810 176.982 176.300 -0.214 0.000 1.359 80 D CA -0.351 53.242 54.000 -0.678 0.000 0.818 80 D CB -0.057 40.624 40.800 -0.198 0.000 1.108 80 D HN 0.524 nan 8.370 nan 0.000 0.474 81 L N 2.376 123.562 121.223 -0.062 0.000 2.480 81 L HA 0.207 4.547 4.340 -0.000 0.000 0.243 81 L C -1.488 175.565 176.870 0.305 0.000 1.315 81 L CA -0.012 54.928 54.840 0.168 0.000 1.231 81 L CB -1.012 41.190 42.059 0.238 0.000 1.444 81 L HN 0.087 nan 8.230 nan 0.000 0.409 82 Y N 1.556 121.885 120.300 0.047 0.000 2.588 82 Y HA 0.759 5.309 4.550 -0.000 0.000 0.343 82 Y C -3.026 172.796 175.900 -0.131 0.000 1.065 82 Y CA -4.417 53.715 58.100 0.052 0.000 1.038 82 Y CB -0.155 38.382 38.460 0.128 0.000 1.297 82 Y HN 0.137 nan 8.280 nan 0.000 0.467 83 P HA 0.168 nan 4.420 nan 0.000 0.271 83 P C 0.566 177.674 177.300 -0.320 0.000 1.218 83 P CA -0.064 62.880 63.100 -0.259 0.000 0.780 83 P CB 2.248 33.828 31.700 -0.201 0.000 0.901 84 V N -0.951 118.797 119.914 -0.276 0.000 3.645 84 V HA 0.138 4.258 4.120 -0.000 0.000 0.275 84 V C 0.863 176.834 176.094 -0.205 0.000 1.356 84 V CA 0.746 62.874 62.300 -0.287 0.000 1.051 84 V CB -0.550 31.135 31.823 -0.230 0.000 0.828 84 V HN 0.637 nan 8.190 nan 0.000 0.441 85 T N -1.954 112.499 114.554 -0.167 0.000 2.902 85 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 85 T C 0.862 175.459 174.700 -0.172 0.000 0.992 85 T CA 0.174 62.180 62.100 -0.156 0.000 1.015 85 T CB 2.148 70.952 68.868 -0.106 0.000 1.044 85 T HN 0.175 nan 8.240 nan 0.000 0.520 86 L N 0.563 121.619 121.223 -0.278 0.000 1.994 86 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 86 L C 2.275 179.017 176.870 -0.213 0.000 1.071 86 L CA 1.523 56.151 54.840 -0.352 0.000 0.745 86 L CB -1.057 40.614 42.059 -0.646 0.000 0.892 86 L HN 0.871 nan 8.230 nan 0.000 0.431 87 W N -0.417 120.870 121.300 -0.023 0.000 2.388 87 W HA -0.021 4.639 4.660 -0.000 0.000 0.294 87 W C 2.391 178.907 176.519 -0.005 0.000 1.212 87 W CA 0.375 57.716 57.345 -0.008 0.000 1.271 87 W CB -0.779 28.675 29.460 -0.010 0.000 1.126 87 W HN 0.341 nan 8.180 nan 0.000 0.535 88 G N 1.080 109.972 108.800 0.153 0.000 2.491 88 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 88 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 88 G C 1.444 176.403 174.900 0.099 0.000 1.180 88 G CA 1.190 46.323 45.100 0.055 0.000 0.774 88 G HN 0.200 nan 8.290 nan 0.000 0.562 89 R N -0.778 119.762 120.500 0.067 0.000 2.096 89 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 89 R C 2.686 179.077 176.300 0.151 0.000 1.127 89 R CA 1.189 57.349 56.100 0.100 0.000 0.968 89 R CB -0.720 29.593 30.300 0.023 0.000 0.861 89 R HN 0.385 nan 8.270 nan 0.000 0.440 90 C N -0.067 119.339 119.300 0.177 0.000 2.425 90 C HA -0.069 4.391 4.460 -0.000 0.000 0.277 90 C C 2.662 177.770 174.990 0.197 0.000 1.280 90 C CA 0.516 59.658 59.018 0.207 0.000 1.744 90 C CB -0.582 27.360 27.740 0.336 0.000 1.989 90 C HN 0.311 nan 8.230 nan 0.000 0.491 91 V N 1.214 121.262 119.914 0.223 0.000 2.343 91 V HA -0.223 3.897 4.120 -0.000 0.000 0.247 91 V C 2.704 178.958 176.094 0.267 0.000 1.051 91 V CA 2.194 64.631 62.300 0.229 0.000 1.036 91 V CB -1.210 30.762 31.823 0.250 0.000 0.654 91 V HN 0.600 nan 8.190 nan 0.000 0.451 92 A N -0.379 122.646 122.820 0.341 0.000 1.948 92 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 92 A C 2.380 180.058 177.584 0.156 0.000 1.177 92 A CA 2.225 54.472 52.037 0.350 0.000 0.636 92 A CB -0.669 18.582 19.000 0.418 0.000 0.815 92 A HN 0.360 nan 8.150 nan 0.000 0.449 93 V N -0.639 119.358 119.914 0.139 0.000 2.427 93 V HA -0.187 3.933 4.120 -0.000 0.000 0.248 93 V C 2.543 178.678 176.094 0.068 0.000 1.051 93 V CA 1.804 64.156 62.300 0.088 0.000 1.048 93 V CB -0.473 31.401 31.823 0.086 0.000 0.666 93 V HN 0.384 nan 8.190 nan 0.000 0.456 94 V N -0.341 119.623 119.914 0.084 0.000 2.427 94 V HA -0.186 3.934 4.120 -0.000 0.000 0.248 94 V C 2.390 178.510 176.094 0.042 0.000 1.051 94 V CA 1.722 64.059 62.300 0.063 0.000 1.048 94 V CB -0.255 31.613 31.823 0.074 0.000 0.666 94 V HN 0.411 nan 8.190 nan 0.000 0.456 95 V N -0.540 119.397 119.914 0.040 0.000 2.358 95 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 95 V C 2.346 178.418 176.094 -0.036 0.000 1.047 95 V CA 2.155 64.447 62.300 -0.013 0.000 1.035 95 V CB -0.566 31.209 31.823 -0.079 0.000 0.658 95 V HN 0.448 nan 8.190 nan 0.000 0.452 96 M N -0.602 118.977 119.600 -0.034 0.000 2.086 96 M HA -0.152 4.328 4.480 -0.000 0.000 0.261 96 M C 2.252 178.554 176.300 0.003 0.000 1.067 96 M CA 1.665 56.945 55.300 -0.032 0.000 1.116 96 M CB -0.545 32.040 32.600 -0.024 0.000 1.348 96 M HN 0.231 nan 8.290 nan 0.000 0.407 97 V N 0.422 120.345 119.914 0.014 0.000 2.343 97 V HA -0.235 3.885 4.120 -0.000 0.000 0.247 97 V C 2.631 178.739 176.094 0.023 0.000 1.051 97 V CA 1.962 64.275 62.300 0.021 0.000 1.036 97 V CB -1.206 30.631 31.823 0.024 0.000 0.654 97 V HN 0.517 nan 8.190 nan 0.000 0.451 98 A N 0.470 123.300 122.820 0.017 0.000 1.933 98 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 98 A C 2.398 179.988 177.584 0.010 0.000 1.175 98 A CA 1.877 53.918 52.037 0.006 0.000 0.628 98 A CB -1.096 17.904 19.000 0.001 0.000 0.814 98 A HN 0.523 nan 8.150 nan 0.000 0.444 99 G N -0.161 108.664 108.800 0.041 0.000 2.402 99 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.216 99 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.216 99 G C 1.476 176.527 174.900 0.251 0.000 1.162 99 G CA 1.053 46.234 45.100 0.135 0.000 0.777 99 G HN 0.472 nan 8.290 nan 0.000 0.539 100 I N 0.849 121.505 120.570 0.142 0.000 2.546 100 I HA -0.077 4.093 4.170 -0.000 0.000 0.255 100 I C 2.694 178.875 176.117 0.107 0.000 1.163 100 I CA 0.960 62.340 61.300 0.135 0.000 1.457 100 I CB -0.069 37.966 38.000 0.058 0.000 1.092 100 I HN 0.075 nan 8.210 nan 0.000 0.434 101 T N -0.526 114.064 114.554 0.060 0.000 2.942 101 T HA -0.067 4.283 4.350 -0.000 0.000 0.265 101 T C 2.148 176.852 174.700 0.007 0.000 1.062 101 T CA 1.161 63.278 62.100 0.029 0.000 1.139 101 T CB 0.057 68.931 68.868 0.010 0.000 0.883 101 T HN 0.198 nan 8.240 nan 0.000 0.468 102 S N 0.856 116.536 115.700 -0.032 0.000 2.345 102 S HA 0.026 4.496 4.470 -0.000 0.000 0.220 102 S C 1.643 176.150 174.600 -0.156 0.000 1.031 102 S CA 1.042 59.153 58.200 -0.150 0.000 0.996 102 S CB -0.415 62.596 63.200 -0.315 0.000 0.882 102 S HN 0.468 nan 8.310 nan 0.000 0.445 103 F N 1.410 121.360 119.950 -0.001 0.000 2.234 103 F HA 0.033 4.560 4.527 -0.000 0.000 0.299 103 F C 2.535 178.334 175.800 -0.000 0.000 1.087 103 F CA 0.817 58.818 58.000 0.002 0.000 1.340 103 F CB -0.644 38.353 39.000 -0.004 0.000 1.031 103 F HN 0.311 nan 8.300 nan 0.000 0.500 104 G N -0.474 108.422 108.800 0.160 0.000 2.484 104 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.218 104 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.218 104 G C 1.607 176.529 174.900 0.037 0.000 1.130 104 G CA 0.241 45.390 45.100 0.083 0.000 0.784 104 G HN 0.363 nan 8.290 nan 0.000 0.543 105 L N 0.225 121.463 121.223 0.024 0.000 2.179 105 L HA 0.092 4.432 4.340 -0.000 0.000 0.208 105 L C 2.780 179.649 176.870 -0.002 0.000 1.096 105 L CA 0.434 55.272 54.840 -0.003 0.000 0.779 105 L CB 0.057 42.109 42.059 -0.013 0.000 0.922 105 L HN 0.077 nan 8.230 nan 0.000 0.443 106 V N -0.597 119.331 119.914 0.023 0.000 2.307 106 V HA -0.271 3.849 4.120 -0.000 0.000 0.245 106 V C 2.494 178.608 176.094 0.032 0.000 1.045 106 V CA 2.292 64.627 62.300 0.059 0.000 1.024 106 V CB -0.662 31.213 31.823 0.087 0.000 0.651 106 V HN 0.482 nan 8.190 nan 0.000 0.449 107 T N 0.511 115.089 114.554 0.040 0.000 2.759 107 T HA -0.214 4.136 4.350 -0.000 0.000 0.269 107 T C 1.991 176.651 174.700 -0.067 0.000 1.042 107 T CA 1.738 63.841 62.100 0.006 0.000 1.140 107 T CB -0.395 68.491 68.868 0.030 0.000 0.864 107 T HN 0.576 nan 8.240 nan 0.000 0.455 108 A N 1.130 123.906 122.820 -0.073 0.000 1.929 108 A HA 0.296 4.616 4.320 -0.000 0.000 0.216 108 A C 2.631 180.071 177.584 -0.241 0.000 1.176 108 A CA 1.571 53.534 52.037 -0.124 0.000 0.628 108 A CB -0.962 17.985 19.000 -0.087 0.000 0.816 108 A HN 0.496 nan 8.150 nan 0.000 0.444 109 A N -0.075 122.591 122.820 -0.258 0.000 1.902 109 A HA -0.039 4.281 4.320 -0.000 0.000 0.217 109 A C 2.105 179.275 177.584 -0.690 0.000 1.181 109 A CA 1.454 53.175 52.037 -0.528 0.000 0.623 109 A CB -0.605 18.176 19.000 -0.365 0.000 0.818 109 A HN 0.461 nan 8.150 nan 0.000 0.443 110 L N -0.955 120.051 121.223 -0.362 0.000 2.201 110 L HA -0.146 4.194 4.340 -0.000 0.000 0.212 110 L C 2.870 179.386 176.870 -0.590 0.000 1.105 110 L CA 0.832 55.463 54.840 -0.349 0.000 0.775 110 L CB -0.370 41.545 42.059 -0.241 0.000 0.913 110 L HN 0.455 nan 8.230 nan 0.000 0.440 111 A N -0.982 121.602 122.820 -0.393 0.000 2.072 111 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 111 A C 2.254 179.693 177.584 -0.242 0.000 1.156 111 A CA 1.434 53.309 52.037 -0.271 0.000 0.701 111 A CB -0.403 18.508 19.000 -0.149 0.000 0.816 111 A HN 0.312 nan 8.150 nan 0.000 0.458 112 T N -1.876 112.444 114.554 -0.390 0.000 2.978 112 T HA -0.096 4.254 4.350 -0.000 0.000 0.262 112 T C 1.466 176.003 174.700 -0.273 0.000 1.063 112 T CA 0.997 62.847 62.100 -0.416 0.000 1.140 112 T CB -0.241 68.147 68.868 -0.800 0.000 0.886 112 T HN 0.726 nan 8.240 nan 0.000 0.470 113 W N 1.747 122.735 121.300 -0.520 0.000 2.379 113 W HA -0.014 4.646 4.660 -0.000 0.000 0.307 113 W C 1.349 177.939 176.519 0.117 0.000 1.200 113 W CA 0.542 57.795 57.345 -0.153 0.000 1.297 113 W CB -0.710 28.737 29.460 -0.021 0.000 1.140 113 W HN 0.136 nan 8.180 nan 0.000 0.507 114 F N -0.028 119.845 119.950 -0.128 0.000 2.234 114 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 114 F C 2.350 178.045 175.800 -0.175 0.000 1.087 114 F CA 0.992 58.834 58.000 -0.263 0.000 1.340 114 F CB -1.563 37.339 39.000 -0.164 0.000 1.031 114 F HN -0.269 nan 8.300 nan 0.000 0.500 115 V N -0.377 119.574 119.914 0.061 0.000 2.719 115 V HA -0.106 4.014 4.120 -0.000 0.000 0.252 115 V C 2.550 178.648 176.094 0.007 0.000 1.065 115 V CA 1.660 63.967 62.300 0.012 0.000 1.086 115 V CB -1.138 30.674 31.823 -0.018 0.000 0.700 115 V HN 0.397 nan 8.190 nan 0.000 0.467 116 G N -0.206 108.606 108.800 0.020 0.000 2.396 116 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.214 116 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.214 116 G C 1.695 176.617 174.900 0.037 0.000 1.166 116 G CA 0.109 45.240 45.100 0.052 0.000 0.793 116 G HN 0.288 nan 8.290 nan 0.000 0.533 117 R N 0.525 121.017 120.500 -0.014 0.000 2.096 117 R HA -0.043 4.297 4.340 -0.000 0.000 0.235 117 R C 2.298 178.569 176.300 -0.048 0.000 1.127 117 R CA 1.306 57.374 56.100 -0.052 0.000 0.968 117 R CB -0.622 29.564 30.300 -0.189 0.000 0.861 117 R HN 0.415 nan 8.270 nan 0.000 0.440 118 E N 1.110 121.277 120.200 -0.055 0.000 2.204 118 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 118 E C 1.924 178.514 176.600 -0.018 0.000 0.989 118 E CA 1.081 57.450 56.400 -0.051 0.000 0.824 118 E CB -0.038 29.628 29.700 -0.058 0.000 0.756 118 E HN 0.338 nan 8.360 nan 0.000 0.477 119 Q N -0.100 119.706 119.800 0.010 0.000 2.119 119 Q HA -0.177 4.163 4.340 -0.000 0.000 0.201 119 Q C 1.715 177.762 176.000 0.079 0.000 0.972 119 Q CA 1.446 57.283 55.803 0.057 0.000 0.847 119 Q CB 0.066 28.861 28.738 0.095 0.000 0.903 119 Q HN 0.379 nan 8.270 nan 0.000 0.433 120 E N 0.191 120.421 120.200 0.050 0.000 2.028 120 E HA -0.189 4.161 4.350 -0.000 0.000 0.191 120 E C 2.034 178.652 176.600 0.030 0.000 0.988 120 E CA 0.783 57.210 56.400 0.045 0.000 0.799 120 E CB -0.176 29.548 29.700 0.040 0.000 0.755 120 E HN 0.214 nan 8.360 nan 0.000 0.447 121 R N 1.078 121.582 120.500 0.007 0.000 2.170 121 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 121 R C 1.592 177.895 176.300 0.005 0.000 1.145 121 R CA 1.326 57.423 56.100 -0.006 0.000 0.984 121 R CB 0.054 30.334 30.300 -0.033 0.000 0.869 121 R HN 0.038 nan 8.270 nan 0.000 0.455 122 R N -1.140 119.373 120.500 0.021 0.000 2.334 122 R HA 0.123 4.463 4.340 -0.000 0.000 0.216 122 R C 0.692 177.033 176.300 0.070 0.000 0.905 122 R CA 0.477 56.598 56.100 0.034 0.000 1.064 122 R CB 0.762 31.075 30.300 0.021 0.000 1.046 122 R HN 0.382 nan 8.270 nan 0.000 0.508 123 G N 1.980 110.819 108.800 0.065 0.000 2.305 123 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.287 123 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.287 123 G C -0.081 174.865 174.900 0.077 0.000 1.036 123 G CA 0.913 46.046 45.100 0.056 0.000 0.887 123 G HN 0.534 nan 8.290 nan 0.000 0.505 124 H N 0.000 119.071 119.070 0.002 0.000 2.539 124 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 124 H CA 0.000 56.050 56.048 0.003 0.000 1.023 124 H CB 0.000 29.762 29.762 0.000 0.000 1.292 124 H HN 0.000 nan 8.280 nan 0.000 0.496