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 2ws3_1_D DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDFVKPLALR LMLQLVIVVA LVVYVIYGFV DATA SEQUENCE VVWGV 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 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.535 175.510 0.041 0.000 1.280 11 N CA 0.000 53.054 53.050 0.007 0.000 0.885 11 N CB 0.000 38.490 38.487 0.005 0.000 1.341 12 G N -0.483 108.344 108.800 0.045 0.000 2.403 12 G HA2 -0.054 3.906 3.960 0.000 0.000 0.216 12 G HA3 -0.054 3.906 3.960 0.000 0.000 0.216 12 G C 0.993 175.951 174.900 0.097 0.000 1.154 12 G CA 1.136 46.275 45.100 0.064 0.000 0.784 12 G HN 0.323 nan 8.290 nan 0.000 0.538 13 V N 0.199 120.164 119.914 0.085 0.000 2.358 13 V HA -0.183 3.937 4.120 0.000 0.000 0.246 13 V C 2.365 178.575 176.094 0.194 0.000 1.047 13 V CA 1.893 64.255 62.300 0.104 0.000 1.035 13 V CB -0.692 31.165 31.823 0.056 0.000 0.658 13 V HN 0.518 nan 8.190 nan 0.000 0.452 14 H N 0.267 119.371 119.070 0.058 0.000 2.267 14 H HA -0.227 4.330 4.556 0.000 0.000 0.297 14 H C 2.267 177.626 175.328 0.051 0.000 1.080 14 H CA 2.265 58.340 56.048 0.046 0.000 1.278 14 H CB 0.003 29.771 29.762 0.010 0.000 1.365 14 H HN 0.379 nan 8.280 nan 0.000 0.489 15 D N -0.010 120.416 120.400 0.043 0.000 2.149 15 D HA -0.193 4.448 4.640 0.000 0.000 0.194 15 D C 2.043 178.344 176.300 0.002 0.000 1.001 15 D CA 1.155 55.133 54.000 -0.037 0.000 0.849 15 D CB -0.765 40.021 40.800 -0.023 0.000 0.939 15 D HN 0.342 nan 8.370 nan 0.000 0.449 16 F N 0.766 120.689 119.950 -0.046 0.000 2.102 16 F HA -0.137 4.390 4.527 0.001 0.000 0.298 16 F C 2.176 177.956 175.800 -0.034 0.000 1.105 16 F CA 1.295 59.278 58.000 -0.029 0.000 1.239 16 F CB -0.149 38.849 39.000 -0.004 0.000 0.991 16 F HN -0.084 nan 8.300 nan 0.000 0.474 17 I N -0.192 120.438 120.570 0.100 0.000 2.286 17 I HA -0.289 3.882 4.170 0.000 0.000 0.245 17 I C 2.363 178.422 176.117 -0.097 0.000 1.104 17 I CA 0.985 62.287 61.300 0.004 0.000 1.397 17 I CB -0.522 37.526 38.000 0.081 0.000 1.072 17 I HN 0.184 nan 8.210 nan 0.000 0.417 18 L N 0.021 121.158 121.223 -0.144 0.000 2.043 18 L HA -0.250 4.090 4.340 0.000 0.000 0.212 18 L C 2.627 179.450 176.870 -0.080 0.000 1.075 18 L CA 1.247 56.002 54.840 -0.141 0.000 0.752 18 L CB -0.608 41.315 42.059 -0.227 0.000 0.891 18 L HN 0.095 nan 8.230 nan 0.000 0.432 19 V N -0.151 119.684 119.914 -0.131 0.000 2.233 19 V HA -0.337 3.784 4.120 0.000 0.000 0.247 19 V C 2.617 178.699 176.094 -0.021 0.000 1.050 19 V CA 2.030 64.248 62.300 -0.137 0.000 1.010 19 V CB -0.501 31.162 31.823 -0.266 0.000 0.637 19 V HN 0.402 nan 8.190 nan 0.000 0.444 20 R N -0.248 120.163 120.500 -0.150 0.000 2.096 20 R HA -0.077 4.263 4.340 0.000 0.000 0.235 20 R C 2.337 178.624 176.300 -0.022 0.000 1.127 20 R CA 1.407 57.440 56.100 -0.111 0.000 0.968 20 R CB -0.652 29.500 30.300 -0.248 0.000 0.861 20 R HN 0.575 nan 8.270 nan 0.000 0.440 21 A N 0.553 123.361 122.820 -0.020 0.000 1.845 21 A HA -0.212 4.108 4.320 0.000 0.000 0.215 21 A C 2.268 179.879 177.584 0.046 0.000 1.195 21 A CA 2.210 54.254 52.037 0.011 0.000 0.616 21 A CB -1.373 17.627 19.000 -0.000 0.000 0.832 21 A HN 0.503 nan 8.150 nan 0.000 0.443 22 T N -1.693 112.906 114.554 0.075 0.000 2.778 22 T HA -0.061 4.290 4.350 0.000 0.000 0.269 22 T C 1.848 176.594 174.700 0.076 0.000 1.050 22 T CA 1.947 64.111 62.100 0.106 0.000 1.137 22 T CB -0.665 68.310 68.868 0.177 0.000 0.860 22 T HN 0.668 nan 8.240 nan 0.000 0.468 23 A N 1.445 124.327 122.820 0.103 0.000 1.933 23 A HA 0.126 4.447 4.320 0.000 0.000 0.218 23 A C 2.378 179.979 177.584 0.030 0.000 1.175 23 A CA 1.365 53.416 52.037 0.022 0.000 0.628 23 A CB -0.745 18.309 19.000 0.090 0.000 0.814 23 A HN 0.620 nan 8.150 nan 0.000 0.444 24 I N -0.588 120.011 120.570 0.049 0.000 2.202 24 I HA -0.194 3.977 4.170 0.000 0.000 0.242 24 I C 2.354 178.530 176.117 0.097 0.000 1.091 24 I CA 1.047 62.385 61.300 0.063 0.000 1.368 24 I CB -0.453 37.579 38.000 0.053 0.000 1.058 24 I HN 0.140 nan 8.210 nan 0.000 0.410 25 V N 1.248 121.223 119.914 0.101 0.000 2.252 25 V HA -0.311 3.809 4.120 0.000 0.000 0.249 25 V C 2.445 178.659 176.094 0.201 0.000 1.056 25 V CA 1.945 64.340 62.300 0.159 0.000 1.022 25 V CB -0.638 31.257 31.823 0.120 0.000 0.641 25 V HN 0.373 nan 8.190 nan 0.000 0.445 26 L N -0.430 120.859 121.223 0.111 0.000 2.083 26 L HA -0.190 4.151 4.340 0.000 0.000 0.209 26 L C 2.641 179.585 176.870 0.125 0.000 1.083 26 L CA 1.992 56.891 54.840 0.099 0.000 0.752 26 L CB -0.971 41.080 42.059 -0.013 0.000 0.899 26 L HN 0.388 nan 8.230 nan 0.000 0.433 27 T N 0.219 114.829 114.554 0.094 0.000 2.708 27 T HA -0.180 4.170 4.350 0.000 0.000 0.266 27 T C 1.972 176.746 174.700 0.123 0.000 1.037 27 T CA 1.196 63.348 62.100 0.088 0.000 1.146 27 T CB -0.257 68.653 68.868 0.071 0.000 0.865 27 T HN 0.198 nan 8.240 nan 0.000 0.435 28 L N -0.347 120.988 121.223 0.187 0.000 2.079 28 L HA -0.131 4.210 4.340 0.000 0.000 0.210 28 L C 2.413 179.406 176.870 0.206 0.000 1.081 28 L CA 1.560 56.564 54.840 0.274 0.000 0.752 28 L CB -0.540 41.767 42.059 0.413 0.000 0.896 28 L HN 0.299 nan 8.230 nan 0.000 0.433 29 Y N 0.510 120.726 120.300 -0.140 0.000 2.200 29 Y HA -0.223 4.327 4.550 0.000 0.000 0.290 29 Y C 2.349 178.133 175.900 -0.193 0.000 1.137 29 Y CA 1.365 59.074 58.100 -0.652 0.000 1.163 29 Y CB -0.119 38.016 38.460 -0.541 0.000 0.988 29 Y HN 0.005 nan 8.280 nan 0.000 0.518 30 I N -0.533 119.997 120.570 -0.066 0.000 2.202 30 I HA -0.314 3.856 4.170 0.000 0.000 0.242 30 I C 2.310 178.400 176.117 -0.045 0.000 1.091 30 I CA 1.332 62.589 61.300 -0.073 0.000 1.368 30 I CB -0.340 37.670 38.000 0.017 0.000 1.058 30 I HN 0.193 nan 8.210 nan 0.000 0.410 31 I N -0.177 120.406 120.570 0.023 0.000 2.145 31 I HA -0.400 3.771 4.170 0.000 0.000 0.244 31 I C 2.551 178.715 176.117 0.078 0.000 1.075 31 I CA 1.866 63.204 61.300 0.063 0.000 1.332 31 I CB -0.431 37.633 38.000 0.107 0.000 1.033 31 I HN 0.274 nan 8.210 nan 0.000 0.410 32 Y N 0.580 120.833 120.300 -0.077 0.000 2.242 32 Y HA -0.256 4.294 4.550 0.000 0.000 0.291 32 Y C 2.452 178.319 175.900 -0.055 0.000 1.137 32 Y CA 1.580 59.649 58.100 -0.051 0.000 1.181 32 Y CB 0.032 38.431 38.460 -0.101 0.000 0.989 32 Y HN 0.029 nan 8.280 nan 0.000 0.527 33 M N -1.283 118.202 119.600 -0.192 0.000 2.160 33 M HA -0.118 4.362 4.480 0.000 0.000 0.264 33 M C 2.243 178.640 176.300 0.162 0.000 1.073 33 M CA 0.976 56.223 55.300 -0.088 0.000 1.142 33 M CB -1.292 31.247 32.600 -0.103 0.000 1.358 33 M HN 0.186 nan 8.290 nan 0.000 0.422 34 V N 0.840 120.800 119.914 0.077 0.000 2.392 34 V HA -0.212 3.908 4.120 0.000 0.000 0.249 34 V C 2.614 178.745 176.094 0.062 0.000 1.059 34 V CA 2.146 64.495 62.300 0.082 0.000 1.051 34 V CB -1.490 30.336 31.823 0.006 0.000 0.658 34 V HN 0.594 nan 8.190 nan 0.000 0.455 35 G N -0.671 108.135 108.800 0.011 0.000 2.476 35 G HA2 -0.365 3.596 3.960 0.000 0.000 0.218 35 G HA3 -0.365 3.596 3.960 0.000 0.000 0.218 35 G C 1.532 176.391 174.900 -0.067 0.000 1.164 35 G CA 1.276 46.364 45.100 -0.021 0.000 0.768 35 G HN 0.540 nan 8.290 nan 0.000 0.560 36 F N 0.720 120.480 119.950 -0.317 0.000 2.075 36 F HA 0.080 4.608 4.527 0.000 0.000 0.297 36 F C 2.326 177.899 175.800 -0.378 0.000 1.113 36 F CA 1.172 58.867 58.000 -0.509 0.000 1.218 36 F CB -0.459 37.885 39.000 -1.093 0.000 0.984 36 F HN 0.091 nan 8.300 nan 0.000 0.472 37 F N 0.907 120.572 119.950 -0.476 0.000 2.154 37 F HA -0.179 4.348 4.527 0.001 0.000 0.301 37 F C 2.523 178.111 175.800 -0.354 0.000 1.087 37 F CA 1.699 59.434 58.000 -0.441 0.000 1.274 37 F CB -1.067 37.850 39.000 -0.138 0.000 1.009 37 F HN 0.123 nan 8.300 nan 0.000 0.485 38 A N -1.259 121.525 122.820 -0.060 0.000 2.218 38 A HA 0.089 4.409 4.320 0.000 0.000 0.209 38 A C 1.016 178.524 177.584 -0.126 0.000 1.168 38 A CA 1.143 53.137 52.037 -0.071 0.000 0.804 38 A CB -0.831 18.148 19.000 -0.036 0.000 0.834 38 A HN 0.263 nan 8.150 nan 0.000 0.482 39 T N -2.936 111.492 114.554 -0.211 0.000 3.732 39 T HA 0.432 4.782 4.350 0.000 0.000 0.234 39 T C 0.275 174.805 174.700 -0.283 0.000 1.146 39 T CA 0.333 62.318 62.100 -0.193 0.000 1.454 39 T CB -0.177 68.615 68.868 -0.127 0.000 0.910 39 T HN 0.394 nan 8.240 nan 0.000 0.640 40 S N -0.960 114.534 115.700 -0.343 0.000 2.617 40 S HA 0.608 5.078 4.470 0.000 0.000 0.278 40 S C 1.497 175.970 174.600 -0.212 0.000 1.082 40 S CA 0.227 58.218 58.200 -0.347 0.000 1.228 40 S CB 0.112 62.906 63.200 -0.677 0.000 1.130 40 S HN 1.476 nan 8.310 nan 0.000 0.621 41 G N 2.720 111.414 108.800 -0.176 0.000 2.543 41 G HA2 -0.255 3.705 3.960 0.000 0.000 0.286 41 G HA3 -0.255 3.705 3.960 0.000 0.000 0.286 41 G C -0.600 174.244 174.900 -0.092 0.000 1.153 41 G CA 0.110 45.146 45.100 -0.107 0.000 0.968 41 G HN 0.486 nan 8.290 nan 0.000 0.544 42 E N 1.131 121.295 120.200 -0.061 0.000 2.406 42 E HA 0.215 4.565 4.350 0.000 0.000 0.258 42 E C 0.213 176.792 176.600 -0.034 0.000 1.043 42 E CA 0.122 56.498 56.400 -0.039 0.000 0.929 42 E CB 0.646 30.335 29.700 -0.018 0.000 0.969 42 E HN 0.371 nan 8.360 nan 0.000 0.462 43 L N 3.797 125.000 121.223 -0.033 0.000 2.480 43 L HA 0.034 4.374 4.340 0.000 0.000 0.243 43 L C 1.038 177.927 176.870 0.033 0.000 1.315 43 L CA 0.089 54.924 54.840 -0.009 0.000 1.231 43 L CB 0.012 42.041 42.059 -0.050 0.000 1.444 43 L HN 0.314 nan 8.230 nan 0.000 0.409 44 T N -1.460 113.137 114.554 0.071 0.000 2.926 44 T HA -0.102 4.248 4.350 0.000 0.000 0.307 44 T C 1.291 176.108 174.700 0.195 0.000 1.059 44 T CA 0.146 62.315 62.100 0.115 0.000 1.122 44 T CB 0.452 69.382 68.868 0.103 0.000 0.972 44 T HN 0.458 nan 8.240 nan 0.000 0.545 45 Y N 2.724 123.080 120.300 0.095 0.000 2.228 45 Y HA -0.172 4.379 4.550 0.000 0.000 0.285 45 Y C 2.331 178.367 175.900 0.227 0.000 1.178 45 Y CA 2.575 60.767 58.100 0.154 0.000 1.202 45 Y CB -0.051 38.466 38.460 0.096 0.000 0.974 45 Y HN 0.912 nan 8.280 nan 0.000 0.527 46 E N -0.462 119.829 120.200 0.151 0.000 2.076 46 E HA -0.137 4.213 4.350 0.000 0.000 0.190 46 E C 2.180 178.817 176.600 0.062 0.000 0.979 46 E CA 1.480 57.923 56.400 0.071 0.000 0.807 46 E CB -0.130 29.652 29.700 0.137 0.000 0.761 46 E HN 0.454 nan 8.360 nan 0.000 0.454 47 V N -0.890 119.103 119.914 0.132 0.000 2.719 47 V HA -0.088 4.032 4.120 0.000 0.000 0.252 47 V C 2.049 178.304 176.094 0.269 0.000 1.065 47 V CA 1.045 63.449 62.300 0.172 0.000 1.086 47 V CB -0.929 30.993 31.823 0.165 0.000 0.700 47 V HN 0.444 nan 8.190 nan 0.000 0.467 48 W N 0.807 122.155 121.300 0.080 0.000 2.380 48 W HA -0.121 4.539 4.660 0.000 0.000 0.317 48 W C 2.306 178.885 176.519 0.100 0.000 1.196 48 W CA 1.840 59.264 57.345 0.132 0.000 1.307 48 W CB -0.109 29.381 29.460 0.050 0.000 1.157 48 W HN 0.332 nan 8.180 nan 0.000 0.483 49 I N 1.522 122.045 120.570 -0.078 0.000 2.361 49 I HA -0.189 3.981 4.170 0.000 0.000 0.251 49 I C 2.523 178.570 176.117 -0.118 0.000 1.133 49 I CA 2.065 63.230 61.300 -0.225 0.000 1.413 49 I CB -0.828 36.922 38.000 -0.417 0.000 1.073 49 I HN 0.037 nan 8.210 nan 0.000 0.424 50 G N 0.105 108.875 108.800 -0.051 0.000 2.418 50 G HA2 -0.337 3.623 3.960 0.000 0.000 0.217 50 G HA3 -0.337 3.623 3.960 0.000 0.000 0.217 50 G C 1.545 176.413 174.900 -0.054 0.000 1.158 50 G CA 0.760 45.845 45.100 -0.025 0.000 0.771 50 G HN 0.457 nan 8.290 nan 0.000 0.545 51 F N 0.534 120.329 119.950 -0.257 0.000 2.146 51 F HA 0.146 4.674 4.527 0.000 0.000 0.298 51 F C 1.926 177.401 175.800 -0.541 0.000 1.096 51 F CA 0.930 58.627 58.000 -0.504 0.000 1.275 51 F CB -0.106 38.305 39.000 -0.982 0.000 1.008 51 F HN 0.103 nan 8.300 nan 0.000 0.480 52 F N -0.302 119.312 119.950 -0.560 0.000 2.789 52 F HA 0.228 4.755 4.527 0.000 0.000 0.300 52 F C 2.164 177.747 175.800 -0.361 0.000 1.132 52 F CA 0.578 58.245 58.000 -0.555 0.000 1.404 52 F CB -0.439 38.219 39.000 -0.570 0.000 1.114 52 F HN 0.060 nan 8.300 nan 0.000 0.584 53 A N -1.099 121.634 122.820 -0.145 0.000 2.132 53 A HA 0.031 4.351 4.320 0.000 0.000 0.213 53 A C 1.404 178.909 177.584 -0.132 0.000 1.154 53 A CA 0.277 52.249 52.037 -0.108 0.000 0.753 53 A CB -0.480 18.476 19.000 -0.074 0.000 0.826 53 A HN 0.138 nan 8.150 nan 0.000 0.469 54 S N 0.105 115.686 115.700 -0.200 0.000 2.537 54 S HA 0.357 4.828 4.470 0.000 0.000 0.286 54 S C 1.430 175.946 174.600 -0.140 0.000 1.299 54 S CA 0.154 58.255 58.200 -0.166 0.000 1.067 54 S CB 0.892 63.963 63.200 -0.215 0.000 0.864 54 S HN 0.812 nan 8.310 nan 0.000 0.494 55 A N 5.793 128.568 122.820 -0.075 0.000 1.873 55 A HA -0.088 4.233 4.320 0.000 0.000 0.218 55 A C 1.816 179.354 177.584 -0.076 0.000 1.193 55 A CA 1.948 53.941 52.037 -0.072 0.000 0.629 55 A CB -1.279 17.693 19.000 -0.047 0.000 0.826 55 A HN 1.013 nan 8.150 nan 0.000 0.447 56 F N 1.113 120.965 119.950 -0.163 0.000 2.087 56 F HA -0.255 4.272 4.527 0.000 0.000 0.299 56 F C 2.645 178.327 175.800 -0.197 0.000 1.100 56 F CA 2.515 60.412 58.000 -0.172 0.000 1.226 56 F CB -0.491 38.430 39.000 -0.131 0.000 0.983 56 F HN 0.242 nan 8.300 nan 0.000 0.479 57 T N 0.043 114.576 114.554 -0.034 0.000 2.737 57 T HA -0.192 4.158 4.350 0.000 0.000 0.265 57 T C 1.895 176.477 174.700 -0.197 0.000 1.038 57 T CA 1.657 63.618 62.100 -0.232 0.000 1.144 57 T CB -0.235 68.109 68.868 -0.874 0.000 0.866 57 T HN 0.219 nan 8.240 nan 0.000 0.434 58 K N 0.474 120.755 120.400 -0.199 0.000 2.032 58 K HA -0.076 4.244 4.320 0.000 0.000 0.209 58 K C 2.325 178.825 176.600 -0.166 0.000 1.048 58 K CA 1.084 57.276 56.287 -0.158 0.000 0.927 58 K CB -0.489 31.918 32.500 -0.154 0.000 0.712 58 K HN 0.133 nan 8.250 nan 0.000 0.441 59 V N 1.024 120.820 119.914 -0.195 0.000 2.237 59 V HA -0.241 3.879 4.120 0.000 0.000 0.245 59 V C 1.933 177.929 176.094 -0.164 0.000 1.046 59 V CA 1.718 63.887 62.300 -0.219 0.000 1.007 59 V CB -0.511 31.128 31.823 -0.306 0.000 0.638 59 V HN 0.284 nan 8.190 nan 0.000 0.445 60 F N 0.647 120.361 119.950 -0.393 0.000 2.184 60 F HA -0.294 4.234 4.527 0.000 0.000 0.301 60 F C 2.452 178.089 175.800 -0.270 0.000 1.076 60 F CA 1.716 59.524 58.000 -0.320 0.000 1.295 60 F CB 0.019 38.803 39.000 -0.360 0.000 1.026 60 F HN 0.228 nan 8.300 nan 0.000 0.494 61 T N 0.806 115.376 114.554 0.026 0.000 2.770 61 T HA -0.123 4.227 4.350 0.000 0.000 0.263 61 T C 1.896 176.486 174.700 -0.184 0.000 1.039 61 T CA 1.237 63.254 62.100 -0.138 0.000 1.142 61 T CB -0.388 68.526 68.868 0.077 0.000 0.868 61 T HN 0.195 nan 8.240 nan 0.000 0.435 62 L N 0.552 121.697 121.223 -0.129 0.000 2.056 62 L HA -0.002 4.338 4.340 0.000 0.000 0.207 62 L C 2.450 179.387 176.870 0.112 0.000 1.078 62 L CA 0.603 55.396 54.840 -0.079 0.000 0.749 62 L CB -0.683 41.243 42.059 -0.221 0.000 0.901 62 L HN 0.181 nan 8.230 nan 0.000 0.433 63 L N 0.638 121.900 121.223 0.066 0.000 2.013 63 L HA -0.242 4.098 4.340 0.000 0.000 0.212 63 L C 2.653 179.567 176.870 0.073 0.000 1.073 63 L CA 2.179 57.077 54.840 0.097 0.000 0.753 63 L CB -0.679 41.380 42.059 0.001 0.000 0.890 63 L HN 0.182 nan 8.230 nan 0.000 0.432 64 A N -0.939 121.805 122.820 -0.127 0.000 1.933 64 A HA -0.148 4.172 4.320 0.000 0.000 0.218 64 A C 2.271 179.789 177.584 -0.111 0.000 1.175 64 A CA 1.866 53.739 52.037 -0.274 0.000 0.628 64 A CB -0.833 17.557 19.000 -1.017 0.000 0.814 64 A HN 0.522 nan 8.150 nan 0.000 0.444 65 L N -2.199 118.980 121.223 -0.073 0.000 2.056 65 L HA -0.139 4.201 4.340 0.000 0.000 0.207 65 L C 2.426 179.316 176.870 0.032 0.000 1.078 65 L CA 1.159 55.991 54.840 -0.013 0.000 0.749 65 L CB -0.473 41.562 42.059 -0.041 0.000 0.901 65 L HN 0.384 nan 8.230 nan 0.000 0.433 66 F N -0.082 119.904 119.950 0.059 0.000 2.134 66 F HA -0.240 4.287 4.527 0.000 0.000 0.299 66 F C 2.758 178.603 175.800 0.074 0.000 1.097 66 F CA 1.673 59.718 58.000 0.077 0.000 1.264 66 F CB -0.594 38.443 39.000 0.063 0.000 1.001 66 F HN -0.025 nan 8.300 nan 0.000 0.479 67 S N 0.580 116.431 115.700 0.251 0.000 2.365 67 S HA -0.221 4.250 4.470 0.000 0.000 0.225 67 S C 2.103 176.809 174.600 0.177 0.000 1.039 67 S CA 1.671 59.974 58.200 0.172 0.000 1.033 67 S CB -0.672 62.589 63.200 0.101 0.000 0.887 67 S HN 0.311 nan 8.310 nan 0.000 0.447 68 I N 1.041 121.698 120.570 0.145 0.000 2.286 68 I HA -0.170 4.000 4.170 0.000 0.000 0.248 68 I C 2.300 178.551 176.117 0.224 0.000 1.115 68 I CA 0.579 61.988 61.300 0.181 0.000 1.392 68 I CB -0.434 37.665 38.000 0.166 0.000 1.065 68 I HN 0.211 nan 8.210 nan 0.000 0.418 69 L N 1.342 122.679 121.223 0.189 0.000 1.956 69 L HA -0.232 4.108 4.340 0.000 0.000 0.216 69 L C 2.398 179.414 176.870 0.244 0.000 1.073 69 L CA 2.080 57.024 54.840 0.173 0.000 0.762 69 L CB -0.540 41.585 42.059 0.110 0.000 0.889 69 L HN 0.104 nan 8.230 nan 0.000 0.433 70 I N -1.303 119.415 120.570 0.246 0.000 2.142 70 I HA -0.338 3.832 4.170 0.000 0.000 0.240 70 I C 2.561 178.817 176.117 0.231 0.000 1.078 70 I CA 1.774 63.220 61.300 0.244 0.000 1.343 70 I CB -0.606 37.505 38.000 0.184 0.000 1.046 70 I HN 0.482 nan 8.210 nan 0.000 0.405 71 H N 0.955 120.101 119.070 0.126 0.000 2.270 71 H HA -0.147 4.409 4.556 0.000 0.000 0.299 71 H C 2.231 177.623 175.328 0.108 0.000 1.077 71 H CA 2.036 58.136 56.048 0.088 0.000 1.294 71 H CB 0.005 29.812 29.762 0.076 0.000 1.371 71 H HN 0.292 nan 8.280 nan 0.000 0.491 72 A N 1.148 124.170 122.820 0.337 0.000 1.969 72 A HA -0.169 4.152 4.320 0.000 0.000 0.218 72 A C 2.425 180.156 177.584 0.245 0.000 1.169 72 A CA 1.174 53.377 52.037 0.277 0.000 0.635 72 A CB -1.405 17.767 19.000 0.286 0.000 0.810 72 A HN 0.861 nan 8.150 nan 0.000 0.445 73 W N 0.734 122.086 121.300 0.086 0.000 2.355 73 W HA -0.205 4.456 4.660 0.001 0.000 0.309 73 W C 1.636 178.213 176.519 0.096 0.000 1.206 73 W CA 1.634 59.024 57.345 0.075 0.000 1.284 73 W CB -0.268 29.219 29.460 0.045 0.000 1.145 73 W HN 0.313 nan 8.180 nan 0.000 0.502 74 I N 1.623 122.025 120.570 -0.280 0.000 2.118 74 I HA -0.289 3.881 4.170 0.000 0.000 0.241 74 I C 2.848 178.850 176.117 -0.192 0.000 1.070 74 I CA 1.956 63.034 61.300 -0.371 0.000 1.327 74 I CB -1.414 36.444 38.000 -0.237 0.000 1.034 74 I HN 0.098 nan 8.210 nan 0.000 0.405 75 G N 0.857 109.571 108.800 -0.143 0.000 2.529 75 G HA2 -0.289 3.672 3.960 0.000 0.000 0.219 75 G HA3 -0.289 3.672 3.960 0.000 0.000 0.219 75 G C 1.599 176.485 174.900 -0.023 0.000 1.177 75 G CA 0.860 45.913 45.100 -0.078 0.000 0.773 75 G HN 0.144 nan 8.290 nan 0.000 0.573 76 M N -0.941 118.667 119.600 0.014 0.000 2.159 76 M HA 0.030 4.510 4.480 0.000 0.000 0.263 76 M C 2.125 178.410 176.300 -0.024 0.000 1.063 76 M CA 0.412 55.743 55.300 0.053 0.000 1.110 76 M CB -1.257 31.448 32.600 0.175 0.000 1.374 76 M HN 0.577 nan 8.290 nan 0.000 0.411 77 W N 1.684 122.733 121.300 -0.419 0.000 2.335 77 W HA -0.229 4.432 4.660 0.000 0.000 0.311 77 W C 2.397 178.752 176.519 -0.273 0.000 1.213 77 W CA 1.848 58.891 57.345 -0.504 0.000 1.274 77 W CB -0.447 28.438 29.460 -0.959 0.000 1.148 77 W HN 0.312 nan 8.180 nan 0.000 0.498 78 Q N -0.478 119.241 119.800 -0.135 0.000 2.061 78 Q HA -0.246 4.094 4.340 0.000 0.000 0.204 78 Q C 2.161 177.980 176.000 -0.301 0.000 0.984 78 Q CA 2.423 58.072 55.803 -0.258 0.000 0.846 78 Q CB -0.716 27.985 28.738 -0.061 0.000 0.902 78 Q HN 0.204 nan 8.270 nan 0.000 0.421 79 V N 0.842 120.664 119.914 -0.153 0.000 2.343 79 V HA -0.261 3.859 4.120 0.000 0.000 0.247 79 V C 2.118 178.160 176.094 -0.087 0.000 1.051 79 V CA 1.548 63.812 62.300 -0.059 0.000 1.036 79 V CB -0.376 31.487 31.823 0.068 0.000 0.654 79 V HN 0.360 nan 8.190 nan 0.000 0.451 80 L N 0.321 121.454 121.223 -0.149 0.000 2.093 80 L HA -0.115 4.226 4.340 0.000 0.000 0.208 80 L C 2.439 179.154 176.870 -0.258 0.000 1.085 80 L CA 1.900 56.664 54.840 -0.126 0.000 0.755 80 L CB -0.844 41.158 42.059 -0.095 0.000 0.904 80 L HN 0.536 nan 8.230 nan 0.000 0.435 81 T N -5.250 109.000 114.554 -0.505 0.000 3.194 81 T HA -0.009 4.341 4.350 0.000 0.000 0.251 81 T C 1.064 175.488 174.700 -0.460 0.000 1.132 81 T CA 0.254 62.024 62.100 -0.550 0.000 1.028 81 T CB -0.063 68.245 68.868 -0.933 0.000 0.976 81 T HN 0.136 nan 8.240 nan 0.000 0.535 82 D N -0.142 119.954 120.400 -0.506 0.000 2.324 82 D HA 0.247 4.888 4.640 0.000 0.000 0.212 82 D C 0.862 176.711 176.300 -0.751 0.000 0.984 82 D CA 0.461 54.034 54.000 -0.711 0.000 0.885 82 D CB 0.169 40.364 40.800 -1.008 0.000 0.996 82 D HN 0.437 nan 8.370 nan 0.000 0.505 83 F N 0.086 119.973 119.950 -0.104 0.000 2.537 83 F HA 0.164 4.691 4.527 0.000 0.000 0.277 83 F C 1.027 176.791 175.800 -0.060 0.000 1.013 83 F CA -0.137 57.821 58.000 -0.069 0.000 1.332 83 F CB -0.191 38.777 39.000 -0.054 0.000 1.108 83 F HN -0.361 nan 8.300 nan 0.000 0.679 84 V N 3.654 123.634 119.914 0.110 0.000 2.364 84 V HA 0.066 4.186 4.120 0.000 0.000 0.252 84 V C 1.101 177.196 176.094 0.001 0.000 1.075 84 V CA -0.242 62.089 62.300 0.051 0.000 1.033 84 V CB 0.043 31.891 31.823 0.041 0.000 1.116 84 V HN 0.167 nan 8.190 nan 0.000 0.488 85 K N 4.078 124.483 120.400 0.008 0.000 2.044 85 K HA 0.116 4.436 4.320 0.000 0.000 0.204 85 K C -1.055 175.543 176.600 -0.003 0.000 1.049 85 K CA 0.521 56.801 56.287 -0.012 0.000 0.945 85 K CB -1.042 31.454 32.500 -0.006 0.000 0.724 85 K HN 0.522 nan 8.250 nan 0.000 0.440 86 P HA 0.006 nan 4.420 nan 0.000 0.268 86 P C 0.756 178.067 177.300 0.018 0.000 1.204 86 P CA -0.022 63.086 63.100 0.013 0.000 0.768 86 P CB 0.559 32.268 31.700 0.016 0.000 0.842 87 L N 4.095 125.330 121.223 0.021 0.000 2.027 87 L HA -0.117 4.223 4.340 0.000 0.000 0.206 87 L C 2.193 179.086 176.870 0.038 0.000 1.074 87 L CA 2.278 57.136 54.840 0.031 0.000 0.745 87 L CB -1.321 40.758 42.059 0.033 0.000 0.898 87 L HN 0.473 nan 8.230 nan 0.000 0.433 88 A N -0.250 122.589 122.820 0.031 0.000 1.859 88 A HA -0.302 4.018 4.320 0.000 0.000 0.218 88 A C 2.267 179.872 177.584 0.035 0.000 1.209 88 A CA 2.446 54.502 52.037 0.031 0.000 0.639 88 A CB -1.409 17.605 19.000 0.024 0.000 0.835 88 A HN 0.516 nan 8.150 nan 0.000 0.450 89 L N -0.285 120.957 121.223 0.031 0.000 2.079 89 L HA -0.140 4.200 4.340 0.000 0.000 0.210 89 L C 2.405 179.302 176.870 0.044 0.000 1.081 89 L CA 2.553 57.413 54.840 0.033 0.000 0.752 89 L CB -0.675 41.400 42.059 0.028 0.000 0.896 89 L HN 0.491 nan 8.230 nan 0.000 0.433 90 R N -0.905 119.623 120.500 0.047 0.000 2.090 90 R HA -0.074 4.267 4.340 0.000 0.000 0.228 90 R C 2.253 178.611 176.300 0.097 0.000 1.110 90 R CA 1.466 57.602 56.100 0.060 0.000 0.973 90 R CB -0.226 30.098 30.300 0.040 0.000 0.869 90 R HN 0.462 nan 8.270 nan 0.000 0.440 91 L N 0.011 121.290 121.223 0.092 0.000 2.141 91 L HA -0.151 4.190 4.340 0.000 0.000 0.209 91 L C 2.407 179.326 176.870 0.082 0.000 1.094 91 L CA 0.616 55.519 54.840 0.106 0.000 0.763 91 L CB -0.288 41.822 42.059 0.085 0.000 0.908 91 L HN 0.242 nan 8.230 nan 0.000 0.437 92 M N -0.232 119.404 119.600 0.060 0.000 2.086 92 M HA -0.158 4.322 4.480 0.000 0.000 0.261 92 M C 2.353 178.685 176.300 0.052 0.000 1.067 92 M CA 1.758 57.084 55.300 0.044 0.000 1.116 92 M CB -0.997 31.623 32.600 0.032 0.000 1.348 92 M HN 0.201 nan 8.290 nan 0.000 0.407 93 L N -0.677 120.587 121.223 0.068 0.000 2.083 93 L HA -0.249 4.092 4.340 0.000 0.000 0.209 93 L C 2.492 179.434 176.870 0.121 0.000 1.083 93 L CA 1.190 56.078 54.840 0.080 0.000 0.752 93 L CB -0.720 41.389 42.059 0.082 0.000 0.899 93 L HN 0.407 nan 8.230 nan 0.000 0.433 94 Q N -0.364 119.539 119.800 0.172 0.000 2.084 94 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 94 Q C 2.241 178.286 176.000 0.075 0.000 0.978 94 Q CA 1.295 57.257 55.803 0.264 0.000 0.844 94 Q CB -0.180 28.802 28.738 0.408 0.000 0.898 94 Q HN 0.327 nan 8.270 nan 0.000 0.426 95 L N 0.127 121.369 121.223 0.031 0.000 1.989 95 L HA -0.188 4.152 4.340 0.000 0.000 0.211 95 L C 2.130 178.972 176.870 -0.046 0.000 1.071 95 L CA 1.554 56.372 54.840 -0.035 0.000 0.749 95 L CB -0.621 41.428 42.059 -0.017 0.000 0.890 95 L HN -0.001 nan 8.230 nan 0.000 0.431 96 V N -0.063 119.844 119.914 -0.011 0.000 2.252 96 V HA -0.358 3.762 4.120 0.000 0.000 0.249 96 V C 2.521 178.592 176.094 -0.038 0.000 1.056 96 V CA 2.415 64.702 62.300 -0.021 0.000 1.022 96 V CB -0.556 31.269 31.823 0.002 0.000 0.641 96 V HN 0.454 nan 8.190 nan 0.000 0.445 97 I N -0.605 119.970 120.570 0.009 0.000 2.163 97 I HA -0.238 3.933 4.170 0.000 0.000 0.243 97 I C 2.373 178.457 176.117 -0.056 0.000 1.085 97 I CA 1.403 62.719 61.300 0.027 0.000 1.347 97 I CB -0.358 37.749 38.000 0.178 0.000 1.044 97 I HN 0.149 nan 8.210 nan 0.000 0.408 98 V N 0.180 120.011 119.914 -0.138 0.000 2.261 98 V HA -0.252 3.869 4.120 0.000 0.000 0.246 98 V C 2.421 178.382 176.094 -0.221 0.000 1.047 98 V CA 1.616 63.742 62.300 -0.289 0.000 1.015 98 V CB -0.401 31.109 31.823 -0.522 0.000 0.642 98 V HN 0.213 nan 8.190 nan 0.000 0.446 99 V N 0.328 120.136 119.914 -0.176 0.000 2.250 99 V HA -0.370 3.750 4.120 0.000 0.000 0.250 99 V C 2.741 178.731 176.094 -0.174 0.000 1.060 99 V CA 2.402 64.614 62.300 -0.146 0.000 1.030 99 V CB -1.278 30.483 31.823 -0.103 0.000 0.643 99 V HN 0.593 nan 8.190 nan 0.000 0.445 100 A N -0.349 122.345 122.820 -0.211 0.000 1.884 100 A HA -0.270 4.050 4.320 0.000 0.000 0.219 100 A C 2.197 179.410 177.584 -0.618 0.000 1.197 100 A CA 2.492 54.310 52.037 -0.364 0.000 0.637 100 A CB -0.748 18.035 19.000 -0.361 0.000 0.827 100 A HN 0.526 nan 8.150 nan 0.000 0.450 101 L N -0.617 120.307 121.223 -0.499 0.000 2.083 101 L HA -0.175 4.166 4.340 0.000 0.000 0.209 101 L C 2.509 179.279 176.870 -0.167 0.000 1.083 101 L CA 1.126 55.738 54.840 -0.380 0.000 0.752 101 L CB -0.526 41.453 42.059 -0.133 0.000 0.899 101 L HN 0.275 nan 8.230 nan 0.000 0.433 102 V N -1.070 118.750 119.914 -0.157 0.000 2.358 102 V HA -0.227 3.893 4.120 0.000 0.000 0.246 102 V C 2.402 178.467 176.094 -0.048 0.000 1.047 102 V CA 1.357 63.593 62.300 -0.107 0.000 1.035 102 V CB -0.219 31.534 31.823 -0.117 0.000 0.658 102 V HN 0.189 nan 8.190 nan 0.000 0.452 103 V N -0.917 118.968 119.914 -0.048 0.000 2.295 103 V HA -0.268 3.852 4.120 0.000 0.000 0.246 103 V C 2.345 178.569 176.094 0.216 0.000 1.049 103 V CA 1.977 64.307 62.300 0.050 0.000 1.024 103 V CB -0.785 31.043 31.823 0.010 0.000 0.648 103 V HN 0.477 nan 8.190 nan 0.000 0.447 104 Y N -0.117 120.207 120.300 0.040 0.000 2.193 104 Y HA -0.203 4.347 4.550 0.000 0.000 0.285 104 Y C 2.521 178.466 175.900 0.076 0.000 1.166 104 Y CA 1.156 59.303 58.100 0.078 0.000 1.181 104 Y CB -1.136 37.355 38.460 0.051 0.000 0.976 104 Y HN 0.107 nan 8.280 nan 0.000 0.520 105 V N -0.446 119.565 119.914 0.163 0.000 2.407 105 V HA -0.221 3.899 4.120 0.000 0.000 0.245 105 V C 2.295 178.482 176.094 0.155 0.000 1.041 105 V CA 1.282 63.602 62.300 0.033 0.000 1.040 105 V CB -0.471 31.201 31.823 -0.251 0.000 0.671 105 V HN 0.253 nan 8.190 nan 0.000 0.455 106 I N -1.066 119.572 120.570 0.114 0.000 2.286 106 I HA -0.237 3.933 4.170 0.000 0.000 0.245 106 I C 2.400 178.650 176.117 0.220 0.000 1.104 106 I CA 1.722 63.093 61.300 0.118 0.000 1.397 106 I CB -0.367 37.656 38.000 0.038 0.000 1.072 106 I HN 0.338 nan 8.210 nan 0.000 0.417 107 Y N 1.782 122.147 120.300 0.108 0.000 2.274 107 Y HA -0.153 4.397 4.550 0.000 0.000 0.290 107 Y C 2.319 178.280 175.900 0.101 0.000 1.145 107 Y CA 1.339 59.499 58.100 0.101 0.000 1.203 107 Y CB -0.696 37.824 38.460 0.101 0.000 0.984 107 Y HN 0.084 nan 8.280 nan 0.000 0.533 108 G N -0.963 107.919 108.800 0.136 0.000 2.422 108 G HA2 -0.280 3.681 3.960 0.000 0.000 0.218 108 G HA3 -0.280 3.681 3.960 0.000 0.000 0.218 108 G C 1.529 176.414 174.900 -0.024 0.000 1.146 108 G CA 0.747 45.859 45.100 0.019 0.000 0.769 108 G HN 0.429 nan 8.290 nan 0.000 0.547 109 F N 0.387 120.304 119.950 -0.056 0.000 2.234 109 F HA -0.012 4.515 4.527 0.000 0.000 0.299 109 F C 2.752 178.515 175.800 -0.063 0.000 1.087 109 F CA 0.605 58.579 58.000 -0.043 0.000 1.340 109 F CB -0.001 38.985 39.000 -0.022 0.000 1.031 109 F HN -0.017 nan 8.300 nan 0.000 0.500 110 V N -1.106 118.857 119.914 0.081 0.000 2.283 110 V HA -0.240 3.880 4.120 0.000 0.000 0.243 110 V C 2.278 178.307 176.094 -0.109 0.000 1.039 110 V CA 1.442 63.732 62.300 -0.017 0.000 1.016 110 V CB -0.678 31.115 31.823 -0.050 0.000 0.650 110 V HN 0.079 nan 8.190 nan 0.000 0.449 111 V N 0.836 120.604 119.914 -0.243 0.000 2.252 111 V HA -0.258 3.862 4.120 0.000 0.000 0.249 111 V C 2.541 178.560 176.094 -0.125 0.000 1.056 111 V CA 2.607 64.771 62.300 -0.228 0.000 1.022 111 V CB -0.675 30.963 31.823 -0.308 0.000 0.641 111 V HN 0.576 nan 8.190 nan 0.000 0.445 112 V N -2.961 116.885 119.914 -0.114 0.000 2.788 112 V HA -0.067 4.053 4.120 0.000 0.000 0.251 112 V C 2.468 178.515 176.094 -0.078 0.000 1.068 112 V CA 1.847 64.094 62.300 -0.088 0.000 1.090 112 V CB -1.475 30.288 31.823 -0.101 0.000 0.710 112 V HN 0.630 nan 8.190 nan 0.000 0.467 113 W N 0.914 122.176 121.300 -0.063 0.000 2.392 113 W HA 0.275 4.935 4.660 0.000 0.000 0.279 113 W C 2.169 178.682 176.519 -0.011 0.000 1.225 113 W CA 0.643 57.978 57.345 -0.018 0.000 1.233 113 W CB -1.010 28.477 29.460 0.044 0.000 1.122 113 W HN 0.580 nan 8.180 nan 0.000 0.561 114 G N -0.134 108.654 108.800 -0.020 0.000 3.440 114 G HA2 0.395 4.355 3.960 0.000 0.000 0.263 114 G HA3 0.395 4.355 3.960 0.000 0.000 0.263 114 G C -0.132 174.764 174.900 -0.006 0.000 1.236 114 G CA 0.692 45.787 45.100 -0.009 0.000 0.927 114 G HN 0.341 nan 8.290 nan 0.000 0.530 115 V N 0.000 119.905 119.914 -0.016 0.000 2.409 115 V HA 0.000 4.120 4.120 0.000 0.000 0.244 115 V CA 0.000 62.291 62.300 -0.014 0.000 1.235 115 V CB 0.000 31.803 31.823 -0.034 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556