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 3fb8_1_C DATA FIRST_RESID 26 DATA SEQUENCE WRAAGAATVL LVIVLLAGSY LAVLAERGAP GAQLITYPRA LWWSVETATT DATA SEQUENCE VGYGDLYPVT LWGRCVAVVV MVAGITSFGL VTAALAT 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 26 W HA 0.000 nan 4.660 nan 0.000 0.303 26 W C 0.000 176.519 176.519 -0.001 0.000 1.175 26 W CA 0.000 57.346 57.345 0.002 0.000 1.226 26 W CB 0.000 29.461 29.460 0.002 0.000 1.126 27 R N 0.448 120.948 120.500 -0.000 0.000 2.280 27 R HA 0.504 4.844 4.340 -0.000 0.000 0.207 27 R C 2.018 178.316 176.300 -0.003 0.000 1.043 27 R CA 2.576 58.675 56.100 -0.002 0.000 1.006 27 R CB -0.523 29.776 30.300 -0.001 0.000 0.885 27 R HN 1.593 nan 8.270 nan 0.000 0.467 28 A N -0.924 121.895 122.820 -0.001 0.000 1.997 28 A HA 0.664 4.984 4.320 -0.000 0.000 0.198 28 A C 2.478 180.062 177.584 -0.000 0.000 1.449 28 A CA 0.905 52.942 52.037 -0.001 0.000 0.908 28 A CB -0.457 18.545 19.000 0.003 0.000 0.984 28 A HN 0.679 nan 8.150 nan 0.000 0.487 29 A N 0.141 122.963 122.820 0.003 0.000 1.839 29 A HA 0.263 4.583 4.320 -0.000 0.000 0.213 29 A C 2.357 179.939 177.584 -0.002 0.000 1.274 29 A CA 1.746 53.786 52.037 0.006 0.000 0.608 29 A CB -1.706 17.301 19.000 0.011 0.000 0.920 29 A HN 1.011 nan 8.150 nan 0.000 0.465 30 G N -0.668 108.131 108.800 -0.002 0.000 2.581 30 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.223 30 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.223 30 G C 1.571 176.462 174.900 -0.014 0.000 1.094 30 G CA 1.826 46.922 45.100 -0.007 0.000 0.736 30 G HN 0.934 nan 8.290 nan 0.000 0.588 31 A N 1.059 123.871 122.820 -0.013 0.000 1.877 31 A HA 0.277 4.597 4.320 -0.000 0.000 0.216 31 A C 2.855 180.423 177.584 -0.026 0.000 1.186 31 A CA 2.276 54.303 52.037 -0.017 0.000 0.620 31 A CB -0.832 18.161 19.000 -0.012 0.000 0.822 31 A HN 0.829 nan 8.150 nan 0.000 0.443 32 A N -1.158 121.644 122.820 -0.030 0.000 1.898 32 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 32 A C 2.296 179.836 177.584 -0.074 0.000 1.181 32 A CA 2.270 54.278 52.037 -0.049 0.000 0.620 32 A CB -1.368 17.605 19.000 -0.046 0.000 0.819 32 A HN 0.416 nan 8.150 nan 0.000 0.442 33 T N -0.032 114.482 114.554 -0.066 0.000 2.665 33 T HA -0.178 4.172 4.350 -0.000 0.000 0.268 33 T C 1.888 176.548 174.700 -0.067 0.000 1.035 33 T CA 1.805 63.859 62.100 -0.077 0.000 1.151 33 T CB -0.555 68.286 68.868 -0.045 0.000 0.862 33 T HN 0.173 nan 8.240 nan 0.000 0.438 34 V N 1.373 121.260 119.914 -0.046 0.000 2.255 34 V HA -0.158 3.962 4.120 -0.000 0.000 0.247 34 V C 2.409 178.476 176.094 -0.045 0.000 1.051 34 V CA 1.672 63.949 62.300 -0.038 0.000 1.018 34 V CB -0.756 31.050 31.823 -0.028 0.000 0.641 34 V HN 0.334 nan 8.190 nan 0.000 0.445 35 L N -0.477 120.716 121.223 -0.049 0.000 2.012 35 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 35 L C 2.207 179.037 176.870 -0.067 0.000 1.073 35 L CA 1.889 56.699 54.840 -0.050 0.000 0.748 35 L CB -0.622 41.409 42.059 -0.048 0.000 0.891 35 L HN 0.301 nan 8.230 nan 0.000 0.431 36 L N -1.208 119.955 121.223 -0.100 0.000 1.955 36 L HA -0.204 4.136 4.340 -0.000 0.000 0.213 36 L C 2.186 178.992 176.870 -0.107 0.000 1.072 36 L CA 1.841 56.597 54.840 -0.139 0.000 0.755 36 L CB -0.381 41.538 42.059 -0.233 0.000 0.888 36 L HN 0.097 nan 8.230 nan 0.000 0.432 37 V N 0.678 120.538 119.914 -0.090 0.000 3.099 37 V HA -0.273 3.847 4.120 -0.000 0.000 0.269 37 V C 2.257 178.331 176.094 -0.034 0.000 1.150 37 V CA 0.914 63.181 62.300 -0.055 0.000 1.165 37 V CB -0.945 30.855 31.823 -0.039 0.000 0.756 37 V HN 0.391 nan 8.190 nan 0.000 0.527 38 I N -0.422 120.125 120.570 -0.038 0.000 2.405 38 I HA -0.048 4.122 4.170 -0.000 0.000 0.236 38 I C 2.450 178.561 176.117 -0.011 0.000 1.071 38 I CA 1.095 62.381 61.300 -0.023 0.000 1.398 38 I CB -1.033 36.951 38.000 -0.026 0.000 1.162 38 I HN 0.146 nan 8.210 nan 0.000 0.432 39 V N 1.687 121.589 119.914 -0.021 0.000 2.277 39 V HA -0.310 3.810 4.120 -0.000 0.000 0.253 39 V C 2.723 178.819 176.094 0.003 0.000 1.067 39 V CA 1.504 63.799 62.300 -0.009 0.000 1.047 39 V CB -0.761 31.039 31.823 -0.037 0.000 0.649 39 V HN 0.310 nan 8.190 nan 0.000 0.447 40 L N -0.845 120.362 121.223 -0.026 0.000 1.971 40 L HA -0.231 4.109 4.340 -0.000 0.000 0.215 40 L C 2.436 179.342 176.870 0.060 0.000 1.072 40 L CA 2.322 57.154 54.840 -0.013 0.000 0.758 40 L CB -1.179 40.861 42.059 -0.030 0.000 0.889 40 L HN 0.352 nan 8.230 nan 0.000 0.433 41 L N -0.646 120.611 121.223 0.057 0.000 2.017 41 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 41 L C 2.823 179.774 176.870 0.134 0.000 1.073 41 L CA 1.257 56.151 54.840 0.090 0.000 0.745 41 L CB -0.789 41.294 42.059 0.041 0.000 0.894 41 L HN 0.235 nan 8.230 nan 0.000 0.432 42 A N 0.373 123.249 122.820 0.093 0.000 1.933 42 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 42 A C 2.383 180.087 177.584 0.201 0.000 1.175 42 A CA 1.733 53.840 52.037 0.116 0.000 0.628 42 A CB -1.223 17.814 19.000 0.061 0.000 0.814 42 A HN 0.452 nan 8.150 nan 0.000 0.444 43 G N -0.611 108.296 108.800 0.178 0.000 2.464 43 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.214 43 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.214 43 G C 1.805 176.916 174.900 0.351 0.000 1.218 43 G CA 1.227 46.472 45.100 0.241 0.000 0.794 43 G HN 0.472 nan 8.290 nan 0.000 0.542 44 S N -0.185 115.719 115.700 0.340 0.000 2.392 44 S HA -0.225 4.245 4.470 -0.000 0.000 0.232 44 S C 1.954 176.770 174.600 0.360 0.000 1.041 44 S CA 1.632 60.063 58.200 0.385 0.000 1.026 44 S CB -0.448 62.953 63.200 0.335 0.000 0.845 44 S HN 0.496 nan 8.310 nan 0.000 0.465 45 Y N 1.480 121.929 120.300 0.248 0.000 2.133 45 Y HA -0.060 4.490 4.550 -0.000 0.000 0.287 45 Y C 1.821 177.844 175.900 0.205 0.000 1.134 45 Y CA 1.192 59.447 58.100 0.259 0.000 1.133 45 Y CB -0.330 38.214 38.460 0.141 0.000 0.987 45 Y HN 0.098 nan 8.280 nan 0.000 0.502 46 L N 0.058 121.476 121.223 0.325 0.000 2.362 46 L HA -0.112 4.228 4.340 -0.000 0.000 0.219 46 L C 2.438 179.374 176.870 0.110 0.000 1.134 46 L CA 1.481 56.446 54.840 0.207 0.000 0.807 46 L CB -1.429 40.761 42.059 0.218 0.000 0.927 46 L HN 0.327 nan 8.230 nan 0.000 0.447 47 A N -0.610 122.282 122.820 0.120 0.000 1.840 47 A HA -0.104 4.216 4.320 -0.000 0.000 0.214 47 A C 2.285 179.797 177.584 -0.121 0.000 1.198 47 A CA 1.699 53.732 52.037 -0.007 0.000 0.608 47 A CB -0.899 18.114 19.000 0.022 0.000 0.839 47 A HN 0.147 nan 8.150 nan 0.000 0.443 48 V N -0.058 119.769 119.914 -0.145 0.000 2.594 48 V HA -0.205 3.915 4.120 -0.000 0.000 0.253 48 V C 2.460 178.412 176.094 -0.237 0.000 1.069 48 V CA 1.801 63.937 62.300 -0.274 0.000 1.082 48 V CB -0.855 30.644 31.823 -0.539 0.000 0.680 48 V HN 0.540 nan 8.190 nan 0.000 0.469 49 L N 0.791 121.904 121.223 -0.184 0.000 2.072 49 L HA 0.058 4.398 4.340 -0.000 0.000 0.205 49 L C 2.380 179.210 176.870 -0.066 0.000 1.079 49 L CA 2.213 56.974 54.840 -0.132 0.000 0.752 49 L CB -0.746 41.258 42.059 -0.092 0.000 0.906 49 L HN 0.193 nan 8.230 nan 0.000 0.436 50 A N -1.258 121.543 122.820 -0.031 0.000 1.930 50 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 50 A C 2.132 179.706 177.584 -0.015 0.000 1.176 50 A CA 1.010 53.060 52.037 0.022 0.000 0.632 50 A CB -0.375 18.682 19.000 0.095 0.000 0.819 50 A HN 0.443 nan 8.150 nan 0.000 0.445 51 E N 0.675 120.825 120.200 -0.084 0.000 2.028 51 E HA -0.061 4.289 4.350 -0.000 0.000 0.190 51 E C 0.613 177.147 176.600 -0.109 0.000 0.984 51 E CA 0.309 56.636 56.400 -0.121 0.000 0.800 51 E CB -0.334 29.246 29.700 -0.201 0.000 0.758 51 E HN 0.505 nan 8.360 nan 0.000 0.448 52 R N -0.239 120.187 120.500 -0.124 0.000 2.758 52 R HA 0.079 4.419 4.340 -0.000 0.000 0.263 52 R C 1.250 177.508 176.300 -0.069 0.000 1.010 52 R CA 0.966 57.002 56.100 -0.107 0.000 1.114 52 R CB 0.051 30.280 30.300 -0.118 0.000 0.985 52 R HN 0.419 nan 8.270 nan 0.000 0.439 53 G N 0.180 108.946 108.800 -0.057 0.000 2.358 53 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.224 53 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.224 53 G C 0.054 174.936 174.900 -0.030 0.000 1.073 53 G CA -0.053 45.026 45.100 -0.036 0.000 0.635 53 G HN 0.865 nan 8.290 nan 0.000 0.509 54 A N 2.191 124.989 122.820 -0.037 0.000 2.415 54 A HA 0.681 5.001 4.320 -0.000 0.000 0.309 54 A C -1.902 175.655 177.584 -0.045 0.000 1.356 54 A CA -0.874 51.143 52.037 -0.033 0.000 0.998 54 A CB 0.035 19.015 19.000 -0.034 0.000 1.145 54 A HN 0.213 nan 8.150 nan 0.000 0.545 55 P HA 0.189 nan 4.420 nan 0.000 0.256 55 P C 1.182 178.456 177.300 -0.042 0.000 1.173 55 P CA 2.000 65.078 63.100 -0.036 0.000 0.768 55 P CB 0.531 32.216 31.700 -0.024 0.000 0.758 56 G N 2.500 111.268 108.800 -0.054 0.000 2.284 56 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.216 56 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.216 56 G C 0.451 175.293 174.900 -0.098 0.000 1.009 56 G CA -0.119 44.945 45.100 -0.061 0.000 0.625 56 G HN 0.824 nan 8.290 nan 0.000 0.501 57 A N 0.482 123.236 122.820 -0.111 0.000 2.540 57 A HA 0.516 4.836 4.320 -0.000 0.000 0.239 57 A C 1.138 178.618 177.584 -0.175 0.000 1.061 57 A CA 1.462 53.400 52.037 -0.164 0.000 0.758 57 A CB 0.139 19.047 19.000 -0.154 0.000 0.991 57 A HN 0.570 nan 8.150 nan 0.000 0.502 58 Q N 1.220 120.883 119.800 -0.228 0.000 2.281 58 Q HA 0.131 4.471 4.340 -0.000 0.000 0.215 58 Q C 0.013 175.894 176.000 -0.198 0.000 0.867 58 Q CA -0.211 55.479 55.803 -0.188 0.000 0.940 58 Q CB 0.266 28.895 28.738 -0.182 0.000 1.111 58 Q HN 0.613 nan 8.270 nan 0.000 0.513 59 L N 2.383 123.444 121.223 -0.270 0.000 2.939 59 L HA 0.152 4.492 4.340 -0.000 0.000 0.239 59 L C 0.756 177.472 176.870 -0.257 0.000 1.325 59 L CA 0.427 55.083 54.840 -0.308 0.000 1.170 59 L CB -0.194 41.560 42.059 -0.508 0.000 1.538 59 L HN 0.206 nan 8.230 nan 0.000 0.452 60 I N -1.968 118.476 120.570 -0.210 0.000 3.805 60 I HA 0.359 4.529 4.170 -0.000 0.000 0.337 60 I C -0.203 175.750 176.117 -0.273 0.000 1.539 60 I CA -0.048 61.115 61.300 -0.228 0.000 1.176 60 I CB -0.072 37.819 38.000 -0.182 0.000 1.248 60 I HN 0.284 nan 8.210 nan 0.000 0.437 61 T N -3.636 110.755 114.554 -0.272 0.000 3.395 61 T HA 0.349 4.699 4.350 -0.000 0.000 0.330 61 T C 0.344 174.925 174.700 -0.197 0.000 1.076 61 T CA -0.570 61.349 62.100 -0.302 0.000 1.070 61 T CB 0.668 69.456 68.868 -0.133 0.000 1.119 61 T HN 0.260 nan 8.240 nan 0.000 0.462 62 Y N 2.259 122.567 120.300 0.013 0.000 2.029 62 Y HA -0.158 4.392 4.550 -0.000 0.000 0.269 62 Y C -0.523 175.439 175.900 0.104 0.000 1.201 62 Y CA 2.318 60.454 58.100 0.060 0.000 1.115 62 Y CB -2.297 36.203 38.460 0.067 0.000 0.945 62 Y HN 0.503 nan 8.280 nan 0.000 0.497 63 P HA -0.294 nan 4.420 nan 0.000 0.212 63 P C 1.293 178.720 177.300 0.211 0.000 1.174 63 P CA 2.910 66.125 63.100 0.191 0.000 0.934 63 P CB -0.212 31.566 31.700 0.130 0.000 0.791 64 R N -0.240 120.371 120.500 0.184 0.000 2.081 64 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 64 R C 2.250 178.759 176.300 0.348 0.000 1.131 64 R CA 1.695 57.953 56.100 0.263 0.000 0.960 64 R CB -1.782 28.630 30.300 0.187 0.000 0.856 64 R HN 0.026 nan 8.270 nan 0.000 0.436 65 A N 1.693 124.663 122.820 0.251 0.000 2.093 65 A HA -0.180 4.140 4.320 -0.000 0.000 0.222 65 A C 2.137 179.987 177.584 0.443 0.000 1.162 65 A CA 1.572 53.794 52.037 0.309 0.000 0.655 65 A CB -0.430 18.674 19.000 0.174 0.000 0.805 65 A HN 0.398 nan 8.150 nan 0.000 0.461 66 L N -1.384 120.051 121.223 0.354 0.000 2.209 66 L HA 0.024 4.364 4.340 -0.000 0.000 0.207 66 L C 2.093 179.138 176.870 0.293 0.000 1.094 66 L CA 1.583 56.599 54.840 0.293 0.000 0.790 66 L CB -0.683 41.523 42.059 0.246 0.000 0.932 66 L HN 0.697 nan 8.230 nan 0.000 0.447 67 W N -0.689 120.720 121.300 0.181 0.000 2.381 67 W HA -0.262 4.398 4.660 -0.000 0.000 0.301 67 W C 2.136 178.766 176.519 0.185 0.000 1.205 67 W CA 1.254 58.694 57.345 0.159 0.000 1.285 67 W CB -0.821 28.731 29.460 0.154 0.000 1.133 67 W HN 0.449 nan 8.180 nan 0.000 0.521 68 W N 3.127 124.407 121.300 -0.034 0.000 2.317 68 W HA -0.313 4.347 4.660 -0.000 0.000 0.318 68 W C 2.918 179.342 176.519 -0.159 0.000 1.227 68 W CA 3.840 61.098 57.345 -0.146 0.000 1.269 68 W CB -0.943 28.527 29.460 0.017 0.000 1.155 68 W HN -0.028 nan 8.180 nan 0.000 0.484 69 S N 0.256 115.688 115.700 -0.448 0.000 2.374 69 S HA -0.276 4.194 4.470 -0.000 0.000 0.227 69 S C 1.803 176.094 174.600 -0.514 0.000 1.037 69 S CA 2.206 59.963 58.200 -0.738 0.000 1.024 69 S CB -1.311 61.731 63.200 -0.263 0.000 0.861 69 S HN 0.207 nan 8.310 nan 0.000 0.456 70 V N 2.594 122.311 119.914 -0.328 0.000 2.343 70 V HA -0.182 3.938 4.120 -0.000 0.000 0.247 70 V C 2.774 178.641 176.094 -0.377 0.000 1.051 70 V CA 2.142 64.287 62.300 -0.258 0.000 1.036 70 V CB -1.044 30.701 31.823 -0.130 0.000 0.654 70 V HN 0.560 nan 8.190 nan 0.000 0.451 71 E N 0.403 120.232 120.200 -0.619 0.000 2.013 71 E HA -0.242 4.108 4.350 -0.000 0.000 0.202 71 E C 2.263 178.601 176.600 -0.437 0.000 1.018 71 E CA 2.127 58.173 56.400 -0.590 0.000 0.834 71 E CB -0.630 28.702 29.700 -0.613 0.000 0.770 71 E HN 0.592 nan 8.360 nan 0.000 0.459 72 T N 1.358 115.583 114.554 -0.548 0.000 2.620 72 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 72 T C 2.032 176.552 174.700 -0.300 0.000 1.044 72 T CA 1.782 63.602 62.100 -0.467 0.000 1.161 72 T CB -0.500 67.888 68.868 -0.800 0.000 0.862 72 T HN 0.339 nan 8.240 nan 0.000 0.438 73 A N 1.334 123.976 122.820 -0.296 0.000 2.070 73 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 73 A C 2.477 180.090 177.584 0.048 0.000 1.159 73 A CA 2.043 53.992 52.037 -0.146 0.000 0.656 73 A CB -0.907 17.982 19.000 -0.185 0.000 0.800 73 A HN 0.682 nan 8.150 nan 0.000 0.453 74 T N -4.461 110.117 114.554 0.040 0.000 3.060 74 T HA 0.169 4.519 4.350 -0.000 0.000 0.249 74 T C 0.977 175.627 174.700 -0.082 0.000 1.079 74 T CA 1.459 63.618 62.100 0.097 0.000 1.013 74 T CB -0.577 68.303 68.868 0.020 0.000 0.975 74 T HN 1.461 nan 8.240 nan 0.000 0.518 75 T N -1.297 113.187 114.554 -0.116 0.000 5.888 75 T HA -0.254 4.096 4.350 -0.000 0.000 0.275 75 T C 1.067 175.652 174.700 -0.191 0.000 2.123 75 T CA 0.740 62.758 62.100 -0.136 0.000 3.523 75 T CB -2.793 66.018 68.868 -0.096 0.000 1.240 75 T HN 0.376 nan 8.240 nan 0.000 1.133 76 V N 1.337 121.090 119.914 -0.268 0.000 2.323 76 V HA 0.301 4.420 4.120 -0.000 0.000 0.244 76 V C 2.361 178.192 176.094 -0.438 0.000 1.041 76 V CA 1.325 63.393 62.300 -0.386 0.000 1.025 76 V CB -1.430 30.076 31.823 -0.529 0.000 0.656 76 V HN 1.795 nan 8.190 nan 0.000 0.451 77 G N -0.476 108.087 108.800 -0.395 0.000 2.344 77 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.204 77 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.204 77 G C 0.009 174.801 174.900 -0.179 0.000 0.347 77 G CA 0.869 45.833 45.100 -0.227 0.000 1.000 77 G HN 0.515 nan 8.290 nan 0.000 0.408 78 Y N 0.823 121.159 120.300 0.059 0.000 2.347 78 Y HA 0.288 4.838 4.550 -0.000 0.000 0.294 78 Y C 2.547 178.522 175.900 0.127 0.000 1.117 78 Y CA 1.028 59.190 58.100 0.103 0.000 1.184 78 Y CB 0.357 38.917 38.460 0.166 0.000 1.047 78 Y HN 1.285 nan 8.280 nan 0.000 0.546 79 G N 0.048 109.058 108.800 0.350 0.000 2.184 79 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.206 79 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.206 79 G C 0.786 175.940 174.900 0.422 0.000 0.995 79 G CA 0.421 45.731 45.100 0.349 0.000 0.651 79 G HN 0.453 nan 8.290 nan 0.000 0.511 80 D N 0.193 120.823 120.400 0.382 0.000 2.178 80 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 80 D C 1.064 177.514 176.300 0.250 0.000 0.980 80 D CA 1.105 55.283 54.000 0.297 0.000 0.842 80 D CB 0.205 41.197 40.800 0.321 0.000 0.948 80 D HN 0.546 nan 8.370 nan 0.000 0.472 81 L N -0.475 120.935 121.223 0.312 0.000 2.482 81 L HA 0.468 4.808 4.340 -0.000 0.000 0.263 81 L C -1.352 175.650 176.870 0.221 0.000 0.957 81 L CA -1.336 53.581 54.840 0.127 0.000 0.836 81 L CB 2.231 44.400 42.059 0.183 0.000 1.324 81 L HN 0.061 nan 8.230 nan 0.000 0.406 82 Y N 1.397 121.672 120.300 -0.043 0.000 2.656 82 Y HA 0.764 5.314 4.550 -0.000 0.000 0.334 82 Y C -3.069 172.680 175.900 -0.251 0.000 1.179 82 Y CA -2.454 55.604 58.100 -0.071 0.000 1.050 82 Y CB 0.711 39.227 38.460 0.093 0.000 1.308 82 Y HN 0.262 nan 8.280 nan 0.000 0.456 83 P HA 0.166 nan 4.420 nan 0.000 0.274 83 P C -0.201 177.104 177.300 0.009 0.000 1.231 83 P CA -0.219 62.781 63.100 -0.166 0.000 0.790 83 P CB 2.674 34.319 31.700 -0.092 0.000 0.951 84 V N 0.670 120.550 119.914 -0.058 0.000 3.392 84 V HA 0.129 4.249 4.120 -0.000 0.000 0.294 84 V C 0.295 176.382 176.094 -0.011 0.000 1.561 84 V CA 0.820 63.120 62.300 0.000 0.000 1.056 84 V CB 0.214 32.014 31.823 -0.038 0.000 0.882 84 V HN 0.844 nan 8.190 nan 0.000 0.440 85 T N -2.623 111.918 114.554 -0.022 0.000 2.942 85 T HA 0.460 4.810 4.350 -0.000 0.000 0.289 85 T C 0.815 175.498 174.700 -0.028 0.000 1.044 85 T CA 0.130 62.224 62.100 -0.009 0.000 1.023 85 T CB 1.873 70.753 68.868 0.021 0.000 1.123 85 T HN 0.139 nan 8.240 nan 0.000 0.512 86 L N 0.219 121.394 121.223 -0.080 0.000 1.976 86 L HA 0.167 4.507 4.340 -0.000 0.000 0.209 86 L C 2.070 178.762 176.870 -0.297 0.000 1.071 86 L CA 1.538 56.234 54.840 -0.240 0.000 0.746 86 L CB -1.423 40.394 42.059 -0.404 0.000 0.890 86 L HN 0.846 nan 8.230 nan 0.000 0.432 87 W N 0.220 121.527 121.300 0.012 0.000 2.467 87 W HA 0.126 4.786 4.660 0.000 0.000 0.275 87 W C 2.475 179.009 176.519 0.025 0.000 1.239 87 W CA 1.009 58.367 57.345 0.021 0.000 1.266 87 W CB -0.955 28.515 29.460 0.017 0.000 1.112 87 W HN 0.330 nan 8.180 nan 0.000 0.576 88 G N 0.886 109.779 108.800 0.155 0.000 2.459 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 88 G C 1.520 176.470 174.900 0.083 0.000 1.183 88 G CA 1.120 46.261 45.100 0.069 0.000 0.776 88 G HN 0.180 nan 8.290 nan 0.000 0.552 89 R N -0.700 119.829 120.500 0.048 0.000 2.105 89 R HA -0.079 4.261 4.340 -0.000 0.000 0.239 89 R C 2.719 179.070 176.300 0.084 0.000 1.135 89 R CA 1.230 57.370 56.100 0.067 0.000 0.967 89 R CB -0.679 29.628 30.300 0.012 0.000 0.861 89 R HN 0.413 nan 8.270 nan 0.000 0.442 90 C N -0.276 119.059 119.300 0.058 0.000 2.413 90 C HA -0.106 4.354 4.460 -0.000 0.000 0.278 90 C C 2.672 177.754 174.990 0.154 0.000 1.224 90 C CA 0.702 59.771 59.018 0.084 0.000 1.732 90 C CB -0.756 27.050 27.740 0.109 0.000 2.050 90 C HN 0.312 nan 8.230 nan 0.000 0.463 91 V N 1.825 121.864 119.914 0.209 0.000 2.278 91 V HA -0.309 3.811 4.120 -0.000 0.000 0.251 91 V C 2.723 178.969 176.094 0.253 0.000 1.062 91 V CA 2.433 64.874 62.300 0.235 0.000 1.038 91 V CB -1.555 30.436 31.823 0.280 0.000 0.646 91 V HN 0.640 nan 8.190 nan 0.000 0.447 92 A N 0.009 123.029 122.820 0.333 0.000 1.873 92 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 92 A C 2.385 180.066 177.584 0.161 0.000 1.193 92 A CA 2.563 54.823 52.037 0.372 0.000 0.629 92 A CB -0.918 18.339 19.000 0.430 0.000 0.826 92 A HN 0.387 nan 8.150 nan 0.000 0.447 93 V N -0.333 119.656 119.914 0.124 0.000 2.407 93 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 93 V C 2.500 178.624 176.094 0.050 0.000 1.055 93 V CA 1.893 64.233 62.300 0.066 0.000 1.049 93 V CB -0.850 31.003 31.823 0.049 0.000 0.662 93 V HN 0.384 nan 8.190 nan 0.000 0.455 94 V N -0.282 119.675 119.914 0.071 0.000 2.515 94 V HA -0.170 3.950 4.120 -0.000 0.000 0.250 94 V C 2.361 178.468 176.094 0.022 0.000 1.058 94 V CA 1.631 63.964 62.300 0.054 0.000 1.064 94 V CB -0.310 31.562 31.823 0.082 0.000 0.675 94 V HN 0.432 nan 8.190 nan 0.000 0.461 95 V N -0.586 119.335 119.914 0.013 0.000 2.323 95 V HA -0.255 3.865 4.120 -0.000 0.000 0.244 95 V C 2.342 178.382 176.094 -0.090 0.000 1.041 95 V CA 2.037 64.299 62.300 -0.064 0.000 1.025 95 V CB -0.585 31.145 31.823 -0.155 0.000 0.656 95 V HN 0.413 nan 8.190 nan 0.000 0.451 96 M N -0.194 119.363 119.600 -0.072 0.000 2.065 96 M HA -0.183 4.297 4.480 -0.000 0.000 0.259 96 M C 2.270 178.548 176.300 -0.037 0.000 1.071 96 M CA 1.936 57.198 55.300 -0.063 0.000 1.109 96 M CB -0.728 31.851 32.600 -0.036 0.000 1.313 96 M HN 0.235 nan 8.290 nan 0.000 0.408 97 V N 0.692 120.595 119.914 -0.019 0.000 2.231 97 V HA -0.292 3.828 4.120 -0.000 0.000 0.248 97 V C 2.548 178.631 176.094 -0.019 0.000 1.054 97 V CA 2.225 64.518 62.300 -0.011 0.000 1.015 97 V CB -1.408 30.415 31.823 -0.000 0.000 0.638 97 V HN 0.594 nan 8.190 nan 0.000 0.444 98 A N -0.083 122.720 122.820 -0.027 0.000 2.178 98 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 98 A C 2.182 179.723 177.584 -0.072 0.000 1.157 98 A CA 1.637 53.649 52.037 -0.041 0.000 0.689 98 A CB -0.745 18.233 19.000 -0.037 0.000 0.787 98 A HN 0.593 nan 8.150 nan 0.000 0.465 99 G N -0.558 108.197 108.800 -0.076 0.000 2.559 99 G HA2 0.071 4.031 3.960 -0.000 0.000 0.209 99 G HA3 0.071 4.031 3.960 -0.000 0.000 0.209 99 G C 1.288 176.183 174.900 -0.008 0.000 1.151 99 G CA 0.483 45.517 45.100 -0.109 0.000 0.824 99 G HN 0.403 nan 8.290 nan 0.000 0.543 100 I N 2.294 122.878 120.570 0.023 0.000 3.010 100 I HA -0.104 4.066 4.170 -0.000 0.000 0.271 100 I C 2.592 178.745 176.117 0.060 0.000 1.293 100 I CA 1.529 62.866 61.300 0.062 0.000 1.452 100 I CB 0.001 38.014 38.000 0.022 0.000 1.082 100 I HN 0.326 nan 8.210 nan 0.000 0.484 101 T N -4.891 109.679 114.554 0.026 0.000 3.026 101 T HA 0.097 4.447 4.350 -0.000 0.000 0.245 101 T C 1.908 176.615 174.700 0.012 0.000 1.004 101 T CA 0.297 62.409 62.100 0.020 0.000 1.069 101 T CB 0.057 68.925 68.868 0.000 0.000 1.005 101 T HN 0.034 nan 8.240 nan 0.000 0.472 102 S N 1.352 117.027 115.700 -0.041 0.000 2.365 102 S HA 0.018 4.488 4.470 -0.000 0.000 0.225 102 S C 1.480 176.054 174.600 -0.043 0.000 1.039 102 S CA 1.360 59.500 58.200 -0.100 0.000 1.033 102 S CB -0.701 62.358 63.200 -0.234 0.000 0.887 102 S HN 0.516 nan 8.310 nan 0.000 0.447 103 F N 1.394 121.324 119.950 -0.033 0.000 2.293 103 F HA -0.024 4.503 4.527 -0.000 0.000 0.300 103 F C 2.497 178.281 175.800 -0.026 0.000 1.086 103 F CA 0.294 58.274 58.000 -0.032 0.000 1.375 103 F CB -0.383 38.592 39.000 -0.043 0.000 1.045 103 F HN 0.323 nan 8.300 nan 0.000 0.516 104 G N 0.498 109.396 108.800 0.163 0.000 2.434 104 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.214 104 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.214 104 G C 1.861 176.797 174.900 0.060 0.000 1.202 104 G CA 1.117 46.267 45.100 0.084 0.000 0.788 104 G HN 0.306 nan 8.290 nan 0.000 0.539 105 L N 0.755 122.005 121.223 0.045 0.000 2.042 105 L HA 0.355 4.695 4.340 -0.000 0.000 0.210 105 L C 3.350 180.243 176.870 0.038 0.000 1.076 105 L CA 2.748 57.605 54.840 0.029 0.000 0.749 105 L CB -1.629 40.438 42.059 0.013 0.000 0.893 105 L HN 0.554 nan 8.230 nan 0.000 0.432 106 V N -0.874 119.075 119.914 0.059 0.000 3.078 106 V HA 0.016 4.136 4.120 -0.000 0.000 0.265 106 V C 2.580 178.720 176.094 0.076 0.000 1.122 106 V CA 3.293 65.636 62.300 0.072 0.000 1.141 106 V CB -1.724 30.162 31.823 0.105 0.000 0.735 106 V HN 0.754 nan 8.190 nan 0.000 0.498 107 T N -0.663 113.933 114.554 0.071 0.000 2.781 107 T HA 0.306 4.656 4.350 -0.000 0.000 0.252 107 T C 1.969 176.684 174.700 0.024 0.000 1.039 107 T CA 1.602 63.727 62.100 0.043 0.000 1.147 107 T CB -0.339 68.548 68.868 0.032 0.000 0.865 107 T HN 1.007 nan 8.240 nan 0.000 0.423 108 A N 0.335 123.168 122.820 0.022 0.000 2.250 108 A HA 0.629 4.949 4.320 -0.000 0.000 0.208 108 A C 2.023 179.615 177.584 0.014 0.000 1.254 108 A CA 1.391 53.436 52.037 0.014 0.000 0.858 108 A CB -0.731 18.275 19.000 0.011 0.000 0.820 108 A HN 0.779 nan 8.150 nan 0.000 0.484 109 A N -1.573 121.259 122.820 0.019 0.000 2.007 109 A HA 0.454 4.774 4.320 -0.000 0.000 0.200 109 A C 2.043 179.639 177.584 0.019 0.000 2.019 109 A CA 0.705 52.752 52.037 0.018 0.000 1.002 109 A CB -0.882 18.131 19.000 0.021 0.000 1.213 109 A HN 1.174 nan 8.150 nan 0.000 0.635 110 L N -0.634 120.605 121.223 0.026 0.000 2.456 110 L HA 0.426 4.766 4.340 -0.000 0.000 0.225 110 L C 1.299 178.179 176.870 0.016 0.000 1.142 110 L CA 2.166 57.021 54.840 0.025 0.000 0.796 110 L CB -2.157 39.924 42.059 0.036 0.000 0.920 110 L HN 1.240 nan 8.230 nan 0.000 0.446 111 A N -1.318 121.509 122.820 0.012 0.000 2.984 111 A HA 0.793 5.113 4.320 -0.000 0.000 0.320 111 A C 0.131 177.718 177.584 0.006 0.000 1.142 111 A CA 0.699 52.739 52.037 0.006 0.000 0.772 111 A CB 0.083 19.084 19.000 0.002 0.000 1.195 111 A HN 1.912 nan 8.150 nan 0.000 0.459 112 T N 0.000 114.558 114.554 0.006 0.000 3.816 112 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 112 T CA 0.000 62.103 62.100 0.005 0.000 1.349 112 T CB 0.000 68.872 68.868 0.006 0.000 0.612 112 T HN 0.000 nan 8.240 nan 0.000 0.658