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 2wp9_1_L DATA FIRST_RESID 11 DATA SEQUENCE NGVHDFILVR ATAIVLTLYI IYMVGFFATS GELTYEVWIG FFASAFTKVF DATA SEQUENCE TLLALFSILI HAWIGMWQVL TDYVKPLALR 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 0.000 175.533 175.510 0.039 0.000 1.280 11 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 11 N CB 0.000 38.485 38.487 -0.004 0.000 1.341 12 G N -0.677 108.148 108.800 0.040 0.000 2.534 12 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.217 12 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.217 12 G C 0.838 175.796 174.900 0.097 0.000 1.128 12 G CA 0.987 46.125 45.100 0.064 0.000 0.784 12 G HN 0.341 nan 8.290 nan 0.000 0.542 13 V N -0.127 119.836 119.914 0.081 0.000 2.453 13 V HA -0.159 3.961 4.120 -0.000 0.000 0.247 13 V C 2.344 178.549 176.094 0.186 0.000 1.048 13 V CA 1.684 64.042 62.300 0.096 0.000 1.049 13 V CB -0.635 31.215 31.823 0.045 0.000 0.672 13 V HN 0.529 nan 8.190 nan 0.000 0.457 14 H N 0.208 119.306 119.070 0.047 0.000 2.289 14 H HA -0.211 4.345 4.556 -0.000 0.000 0.296 14 H C 2.206 177.560 175.328 0.042 0.000 1.091 14 H CA 2.150 58.219 56.048 0.036 0.000 1.274 14 H CB 0.145 29.908 29.762 0.001 0.000 1.364 14 H HN 0.408 nan 8.280 nan 0.000 0.490 15 D N 0.172 120.604 120.400 0.053 0.000 2.078 15 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 15 D C 2.077 178.383 176.300 0.010 0.000 0.990 15 D CA 0.860 54.837 54.000 -0.038 0.000 0.827 15 D CB -0.925 39.850 40.800 -0.040 0.000 0.975 15 D HN 0.285 nan 8.370 nan 0.000 0.451 16 F N 1.280 121.202 119.950 -0.046 0.000 2.085 16 F HA -0.269 4.258 4.527 -0.000 0.000 0.299 16 F C 2.222 178.002 175.800 -0.033 0.000 1.096 16 F CA 1.527 59.510 58.000 -0.029 0.000 1.227 16 F CB -0.237 38.760 39.000 -0.005 0.000 0.983 16 F HN -0.065 nan 8.300 nan 0.000 0.482 17 I N -0.638 120.013 120.570 0.136 0.000 2.233 17 I HA -0.284 3.886 4.170 -0.000 0.000 0.243 17 I C 2.370 178.444 176.117 -0.072 0.000 1.093 17 I CA 0.916 62.237 61.300 0.035 0.000 1.380 17 I CB -0.531 37.521 38.000 0.086 0.000 1.067 17 I HN 0.143 nan 8.210 nan 0.000 0.413 18 L N -0.022 121.127 121.223 -0.123 0.000 2.017 18 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 18 L C 2.662 179.491 176.870 -0.068 0.000 1.073 18 L CA 1.092 55.857 54.840 -0.125 0.000 0.745 18 L CB -0.558 41.374 42.059 -0.212 0.000 0.894 18 L HN 0.095 nan 8.230 nan 0.000 0.432 19 V N -0.014 119.830 119.914 -0.117 0.000 2.469 19 V HA -0.309 3.810 4.120 -0.000 0.000 0.251 19 V C 2.595 178.676 176.094 -0.022 0.000 1.064 19 V CA 1.869 64.088 62.300 -0.136 0.000 1.066 19 V CB -0.414 31.243 31.823 -0.276 0.000 0.667 19 V HN 0.420 nan 8.190 nan 0.000 0.461 20 R N -0.970 119.467 120.500 -0.106 0.000 2.140 20 R HA 0.140 4.479 4.340 -0.000 0.000 0.213 20 R C 2.361 178.656 176.300 -0.009 0.000 1.059 20 R CA 1.046 57.094 56.100 -0.085 0.000 1.000 20 R CB -0.420 29.747 30.300 -0.222 0.000 0.910 20 R HN 0.515 nan 8.270 nan 0.000 0.455 21 A N 1.007 123.823 122.820 -0.006 0.000 1.858 21 A HA -0.201 4.119 4.320 -0.000 0.000 0.216 21 A C 2.247 179.857 177.584 0.043 0.000 1.190 21 A CA 2.234 54.279 52.037 0.014 0.000 0.617 21 A CB -1.184 17.817 19.000 0.003 0.000 0.827 21 A HN 0.467 nan 8.150 nan 0.000 0.443 22 T N -1.822 112.776 114.554 0.073 0.000 2.788 22 T HA 0.018 4.368 4.350 -0.000 0.000 0.268 22 T C 1.899 176.636 174.700 0.062 0.000 1.044 22 T CA 1.713 63.870 62.100 0.096 0.000 1.139 22 T CB -0.637 68.329 68.868 0.164 0.000 0.867 22 T HN 0.629 nan 8.240 nan 0.000 0.454 23 A N 1.200 124.077 122.820 0.095 0.000 1.972 23 A HA 0.140 4.460 4.320 -0.000 0.000 0.219 23 A C 2.349 179.943 177.584 0.017 0.000 1.169 23 A CA 1.164 53.203 52.037 0.004 0.000 0.635 23 A CB -0.775 18.280 19.000 0.093 0.000 0.810 23 A HN 0.611 nan 8.150 nan 0.000 0.446 24 I N -0.945 119.650 120.570 0.041 0.000 2.233 24 I HA -0.167 4.003 4.170 -0.000 0.000 0.243 24 I C 2.356 178.522 176.117 0.081 0.000 1.093 24 I CA 0.848 62.179 61.300 0.053 0.000 1.380 24 I CB -0.276 37.751 38.000 0.045 0.000 1.067 24 I HN 0.142 nan 8.210 nan 0.000 0.413 25 V N 1.220 121.184 119.914 0.084 0.000 2.255 25 V HA -0.300 3.820 4.120 -0.000 0.000 0.247 25 V C 2.408 178.607 176.094 0.174 0.000 1.051 25 V CA 1.878 64.258 62.300 0.134 0.000 1.018 25 V CB -0.535 31.349 31.823 0.102 0.000 0.641 25 V HN 0.360 nan 8.190 nan 0.000 0.445 26 L N -0.391 120.888 121.223 0.092 0.000 2.131 26 L HA -0.186 4.154 4.340 -0.000 0.000 0.210 26 L C 2.576 179.511 176.870 0.109 0.000 1.092 26 L CA 1.881 56.771 54.840 0.083 0.000 0.759 26 L CB -0.950 41.095 42.059 -0.024 0.000 0.903 26 L HN 0.376 nan 8.230 nan 0.000 0.435 27 T N 0.153 114.755 114.554 0.081 0.000 2.788 27 T HA -0.126 4.224 4.350 -0.000 0.000 0.268 27 T C 1.956 176.728 174.700 0.120 0.000 1.044 27 T CA 1.089 63.238 62.100 0.080 0.000 1.139 27 T CB -0.152 68.752 68.868 0.061 0.000 0.867 27 T HN 0.202 nan 8.240 nan 0.000 0.454 28 L N -0.481 120.851 121.223 0.181 0.000 2.027 28 L HA -0.063 4.277 4.340 -0.000 0.000 0.206 28 L C 2.366 179.359 176.870 0.206 0.000 1.074 28 L CA 1.462 56.460 54.840 0.264 0.000 0.745 28 L CB -0.643 41.648 42.059 0.387 0.000 0.898 28 L HN 0.211 nan 8.230 nan 0.000 0.433 29 Y N 0.883 121.124 120.300 -0.097 0.000 2.151 29 Y HA -0.281 4.269 4.550 -0.000 0.000 0.284 29 Y C 2.365 178.169 175.900 -0.159 0.000 1.166 29 Y CA 1.540 59.305 58.100 -0.557 0.000 1.163 29 Y CB -0.246 37.915 38.460 -0.498 0.000 0.974 29 Y HN 0.029 nan 8.280 nan 0.000 0.511 30 I N -0.558 119.995 120.570 -0.029 0.000 2.315 30 I HA -0.313 3.856 4.170 -0.000 0.000 0.248 30 I C 2.286 178.386 176.117 -0.029 0.000 1.117 30 I CA 1.314 62.581 61.300 -0.054 0.000 1.404 30 I CB -0.340 37.674 38.000 0.022 0.000 1.071 30 I HN 0.202 nan 8.210 nan 0.000 0.419 31 I N -0.380 120.212 120.570 0.036 0.000 2.286 31 I HA -0.339 3.831 4.170 -0.000 0.000 0.248 31 I C 2.563 178.737 176.117 0.095 0.000 1.115 31 I CA 1.506 62.849 61.300 0.072 0.000 1.392 31 I CB -0.391 37.675 38.000 0.110 0.000 1.065 31 I HN 0.241 nan 8.210 nan 0.000 0.418 32 Y N 1.217 121.489 120.300 -0.047 0.000 2.114 32 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 32 Y C 2.574 178.453 175.900 -0.035 0.000 1.143 32 Y CA 1.709 59.802 58.100 -0.013 0.000 1.135 32 Y CB -0.108 38.324 38.460 -0.047 0.000 0.980 32 Y HN -0.013 nan 8.280 nan 0.000 0.499 33 M N -0.888 118.573 119.600 -0.230 0.000 2.159 33 M HA -0.166 4.314 4.480 -0.000 0.000 0.263 33 M C 2.183 178.537 176.300 0.089 0.000 1.063 33 M CA 1.079 56.282 55.300 -0.162 0.000 1.110 33 M CB -1.309 31.186 32.600 -0.176 0.000 1.374 33 M HN 0.259 nan 8.290 nan 0.000 0.411 34 V N 0.480 120.422 119.914 0.046 0.000 2.307 34 V HA -0.178 3.942 4.120 -0.000 0.000 0.245 34 V C 2.667 178.788 176.094 0.045 0.000 1.045 34 V CA 2.091 64.439 62.300 0.081 0.000 1.024 34 V CB -1.561 30.277 31.823 0.025 0.000 0.651 34 V HN 0.548 nan 8.190 nan 0.000 0.449 35 G N -0.364 108.430 108.800 -0.010 0.000 2.599 35 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.219 35 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.219 35 G C 1.526 176.354 174.900 -0.119 0.000 1.193 35 G CA 1.524 46.594 45.100 -0.049 0.000 0.778 35 G HN 0.486 nan 8.290 nan 0.000 0.589 36 F N 0.882 120.603 119.950 -0.383 0.000 2.025 36 F HA -0.093 4.434 4.527 -0.000 0.000 0.297 36 F C 2.446 178.002 175.800 -0.407 0.000 1.132 36 F CA 1.962 59.604 58.000 -0.598 0.000 1.191 36 F CB -0.643 37.606 39.000 -1.252 0.000 0.963 36 F HN 0.106 nan 8.300 nan 0.000 0.481 37 F N 0.646 120.425 119.950 -0.285 0.000 2.184 37 F HA -0.216 4.311 4.527 -0.000 0.000 0.301 37 F C 2.449 178.080 175.800 -0.281 0.000 1.076 37 F CA 1.477 59.319 58.000 -0.262 0.000 1.295 37 F CB -1.133 37.854 39.000 -0.023 0.000 1.026 37 F HN 0.132 nan 8.300 nan 0.000 0.494 38 A N -1.130 121.656 122.820 -0.056 0.000 2.251 38 A HA 0.136 4.456 4.320 -0.000 0.000 0.209 38 A C 0.976 178.479 177.584 -0.136 0.000 1.187 38 A CA 1.069 53.064 52.037 -0.070 0.000 0.823 38 A CB -0.777 18.201 19.000 -0.037 0.000 0.846 38 A HN 0.254 nan 8.150 nan 0.000 0.486 39 T N -3.510 110.897 114.554 -0.245 0.000 3.954 39 T HA 0.440 4.790 4.350 -0.000 0.000 0.226 39 T C 0.136 174.640 174.700 -0.327 0.000 1.049 39 T CA 0.408 62.370 62.100 -0.231 0.000 1.481 39 T CB -0.302 68.461 68.868 -0.175 0.000 0.853 39 T HN 0.543 nan 8.240 nan 0.000 0.632 40 S N -1.025 114.471 115.700 -0.340 0.000 2.391 40 S HA 0.551 5.021 4.470 -0.000 0.000 0.275 40 S C 1.537 176.008 174.600 -0.215 0.000 1.032 40 S CA 0.317 58.306 58.200 -0.353 0.000 1.421 40 S CB -0.325 62.472 63.200 -0.671 0.000 1.176 40 S HN 1.613 nan 8.310 nan 0.000 0.615 41 G N 2.960 111.657 108.800 -0.172 0.000 2.627 41 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.312 41 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.312 41 G C -0.369 174.479 174.900 -0.086 0.000 1.299 41 G CA 0.344 45.383 45.100 -0.102 0.000 0.989 41 G HN 0.584 nan 8.290 nan 0.000 0.547 42 E N 0.343 120.511 120.200 -0.053 0.000 3.434 42 E HA -0.076 4.274 4.350 -0.000 0.000 0.248 42 E C 0.650 177.236 176.600 -0.024 0.000 0.895 42 E CA 0.675 57.057 56.400 -0.030 0.000 0.953 42 E CB -0.307 29.384 29.700 -0.015 0.000 0.893 42 E HN 0.424 nan 8.360 nan 0.000 0.570 43 L N 4.208 125.423 121.223 -0.013 0.000 2.598 43 L HA 0.045 4.385 4.340 -0.000 0.000 0.241 43 L C 0.936 177.839 176.870 0.056 0.000 1.244 43 L CA -0.360 54.489 54.840 0.015 0.000 1.198 43 L CB -0.052 41.998 42.059 -0.016 0.000 1.448 43 L HN 0.398 nan 8.230 nan 0.000 0.406 44 T N -3.501 111.106 114.554 0.089 0.000 2.856 44 T HA -0.101 4.249 4.350 -0.000 0.000 0.306 44 T C 1.062 175.890 174.700 0.213 0.000 1.062 44 T CA -0.183 61.995 62.100 0.129 0.000 1.083 44 T CB 0.722 69.660 68.868 0.117 0.000 0.984 44 T HN 0.383 nan 8.240 nan 0.000 0.542 45 Y N 0.830 121.198 120.300 0.114 0.000 2.256 45 Y HA -0.139 4.410 4.550 -0.000 0.000 0.288 45 Y C 2.427 178.468 175.900 0.236 0.000 1.155 45 Y CA 2.128 60.333 58.100 0.175 0.000 1.203 45 Y CB -0.150 38.381 38.460 0.118 0.000 0.980 45 Y HN 0.933 nan 8.280 nan 0.000 0.530 46 E N -0.049 120.221 120.200 0.117 0.000 2.076 46 E HA -0.145 4.205 4.350 -0.000 0.000 0.190 46 E C 2.161 178.788 176.600 0.045 0.000 0.979 46 E CA 1.694 58.105 56.400 0.018 0.000 0.807 46 E CB -0.210 29.555 29.700 0.108 0.000 0.761 46 E HN 0.440 nan 8.360 nan 0.000 0.454 47 V N -0.775 119.214 119.914 0.125 0.000 2.515 47 V HA -0.157 3.963 4.120 -0.000 0.000 0.250 47 V C 2.256 178.518 176.094 0.281 0.000 1.058 47 V CA 1.543 63.946 62.300 0.170 0.000 1.064 47 V CB -1.356 30.560 31.823 0.155 0.000 0.675 47 V HN 0.449 nan 8.190 nan 0.000 0.461 48 W N 0.726 122.080 121.300 0.090 0.000 2.352 48 W HA -0.192 4.468 4.660 -0.000 0.000 0.322 48 W C 2.444 179.020 176.519 0.094 0.000 1.208 48 W CA 2.119 59.544 57.345 0.133 0.000 1.286 48 W CB -0.166 29.353 29.460 0.099 0.000 1.167 48 W HN 0.306 nan 8.180 nan 0.000 0.469 49 I N 1.294 121.836 120.570 -0.046 0.000 2.361 49 I HA -0.211 3.959 4.170 -0.000 0.000 0.251 49 I C 2.499 178.548 176.117 -0.114 0.000 1.133 49 I CA 1.921 63.099 61.300 -0.204 0.000 1.413 49 I CB -0.850 36.904 38.000 -0.411 0.000 1.073 49 I HN 0.046 nan 8.210 nan 0.000 0.424 50 G N 0.326 109.097 108.800 -0.048 0.000 2.421 50 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.216 50 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.216 50 G C 1.504 176.386 174.900 -0.030 0.000 1.171 50 G CA 0.771 45.863 45.100 -0.014 0.000 0.775 50 G HN 0.418 nan 8.290 nan 0.000 0.543 51 F N 1.148 120.951 119.950 -0.245 0.000 2.046 51 F HA -0.002 4.525 4.527 -0.000 0.000 0.297 51 F C 2.129 177.623 175.800 -0.510 0.000 1.123 51 F CA 1.157 58.867 58.000 -0.484 0.000 1.199 51 F CB -0.551 37.838 39.000 -1.019 0.000 0.972 51 F HN 0.110 nan 8.300 nan 0.000 0.474 52 F N 0.141 119.720 119.950 -0.618 0.000 2.699 52 F HA 0.078 4.605 4.527 -0.000 0.000 0.298 52 F C 2.257 177.833 175.800 -0.375 0.000 1.154 52 F CA 0.704 58.339 58.000 -0.609 0.000 1.457 52 F CB -0.886 37.763 39.000 -0.586 0.000 1.106 52 F HN 0.104 nan 8.300 nan 0.000 0.585 53 A N -1.187 121.546 122.820 -0.146 0.000 2.081 53 A HA 0.004 4.324 4.320 -0.000 0.000 0.214 53 A C 1.493 179.017 177.584 -0.101 0.000 1.158 53 A CA 0.348 52.329 52.037 -0.093 0.000 0.724 53 A CB -0.516 18.447 19.000 -0.063 0.000 0.826 53 A HN 0.152 nan 8.150 nan 0.000 0.463 54 S N 0.012 115.622 115.700 -0.150 0.000 2.537 54 S HA 0.332 4.802 4.470 -0.000 0.000 0.286 54 S C 1.436 175.988 174.600 -0.079 0.000 1.299 54 S CA 0.164 58.306 58.200 -0.098 0.000 1.067 54 S CB 0.856 63.990 63.200 -0.110 0.000 0.864 54 S HN 0.817 nan 8.310 nan 0.000 0.494 55 A N 5.696 128.501 122.820 -0.024 0.000 1.917 55 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 55 A C 1.794 179.361 177.584 -0.028 0.000 1.182 55 A CA 1.868 53.890 52.037 -0.025 0.000 0.633 55 A CB -1.098 17.901 19.000 -0.001 0.000 0.819 55 A HN 0.982 nan 8.150 nan 0.000 0.448 56 F N 1.186 121.072 119.950 -0.107 0.000 2.065 56 F HA -0.204 4.323 4.527 -0.000 0.000 0.298 56 F C 2.628 178.354 175.800 -0.124 0.000 1.112 56 F CA 2.465 60.397 58.000 -0.113 0.000 1.212 56 F CB -0.632 38.328 39.000 -0.068 0.000 0.975 56 F HN 0.226 nan 8.300 nan 0.000 0.476 57 T N 0.205 114.729 114.554 -0.050 0.000 2.746 57 T HA -0.184 4.166 4.350 -0.000 0.000 0.267 57 T C 1.959 176.542 174.700 -0.195 0.000 1.039 57 T CA 1.550 63.507 62.100 -0.238 0.000 1.142 57 T CB -0.227 68.123 68.868 -0.865 0.000 0.866 57 T HN 0.208 nan 8.240 nan 0.000 0.444 58 K N 0.455 120.750 120.400 -0.174 0.000 2.009 58 K HA -0.075 4.245 4.320 -0.000 0.000 0.210 58 K C 2.355 178.864 176.600 -0.152 0.000 1.049 58 K CA 1.156 57.364 56.287 -0.131 0.000 0.929 58 K CB -0.551 31.881 32.500 -0.114 0.000 0.714 58 K HN 0.111 nan 8.250 nan 0.000 0.440 59 V N 1.183 120.987 119.914 -0.183 0.000 2.233 59 V HA -0.276 3.844 4.120 -0.000 0.000 0.247 59 V C 1.981 177.965 176.094 -0.183 0.000 1.050 59 V CA 1.870 64.044 62.300 -0.211 0.000 1.010 59 V CB -0.512 31.148 31.823 -0.273 0.000 0.637 59 V HN 0.307 nan 8.190 nan 0.000 0.444 60 F N 0.517 120.204 119.950 -0.438 0.000 2.154 60 F HA -0.286 4.241 4.527 -0.000 0.000 0.301 60 F C 2.524 178.131 175.800 -0.321 0.000 1.087 60 F CA 1.808 59.566 58.000 -0.403 0.000 1.274 60 F CB -0.010 38.676 39.000 -0.524 0.000 1.009 60 F HN 0.194 nan 8.300 nan 0.000 0.485 61 T N 0.935 115.481 114.554 -0.013 0.000 2.777 61 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 61 T C 1.911 176.459 174.700 -0.252 0.000 1.040 61 T CA 1.213 63.199 62.100 -0.189 0.000 1.141 61 T CB -0.394 68.509 68.868 0.059 0.000 0.868 61 T HN 0.189 nan 8.240 nan 0.000 0.444 62 L N 0.555 121.661 121.223 -0.195 0.000 2.046 62 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 62 L C 2.402 179.276 176.870 0.007 0.000 1.077 62 L CA 0.670 55.392 54.840 -0.197 0.000 0.747 62 L CB -0.510 41.348 42.059 -0.335 0.000 0.896 62 L HN 0.214 nan 8.230 nan 0.000 0.432 63 L N 0.216 121.431 121.223 -0.013 0.000 2.012 63 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 63 L C 2.628 179.513 176.870 0.026 0.000 1.073 63 L CA 2.185 57.050 54.840 0.042 0.000 0.748 63 L CB -0.969 41.076 42.059 -0.022 0.000 0.891 63 L HN 0.183 nan 8.230 nan 0.000 0.431 64 A N -0.824 121.888 122.820 -0.180 0.000 1.933 64 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 64 A C 2.306 179.807 177.584 -0.139 0.000 1.175 64 A CA 1.951 53.807 52.037 -0.301 0.000 0.628 64 A CB -0.824 17.586 19.000 -0.983 0.000 0.814 64 A HN 0.518 nan 8.150 nan 0.000 0.444 65 L N -2.258 118.889 121.223 -0.126 0.000 2.056 65 L HA -0.138 4.202 4.340 -0.000 0.000 0.207 65 L C 2.447 179.302 176.870 -0.026 0.000 1.078 65 L CA 1.137 55.933 54.840 -0.072 0.000 0.749 65 L CB -0.495 41.488 42.059 -0.127 0.000 0.901 65 L HN 0.381 nan 8.230 nan 0.000 0.433 66 F N -0.052 119.894 119.950 -0.006 0.000 2.095 66 F HA -0.253 4.274 4.527 -0.000 0.000 0.298 66 F C 2.778 178.604 175.800 0.043 0.000 1.104 66 F CA 1.745 59.764 58.000 0.031 0.000 1.232 66 F CB -0.578 38.432 39.000 0.017 0.000 0.987 66 F HN -0.037 nan 8.300 nan 0.000 0.475 67 S N 0.275 116.102 115.700 0.212 0.000 2.383 67 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 67 S C 2.099 176.790 174.600 0.151 0.000 1.030 67 S CA 1.346 59.634 58.200 0.146 0.000 1.002 67 S CB -0.530 62.718 63.200 0.080 0.000 0.829 67 S HN 0.274 nan 8.310 nan 0.000 0.467 68 I N 0.922 121.563 120.570 0.118 0.000 2.315 68 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 68 I C 2.221 178.459 176.117 0.203 0.000 1.117 68 I CA 0.528 61.919 61.300 0.150 0.000 1.404 68 I CB -0.264 37.815 38.000 0.131 0.000 1.071 68 I HN 0.231 nan 8.210 nan 0.000 0.419 69 L N 1.102 122.425 121.223 0.167 0.000 1.989 69 L HA -0.218 4.122 4.340 -0.000 0.000 0.211 69 L C 2.309 179.315 176.870 0.226 0.000 1.071 69 L CA 2.058 56.991 54.840 0.155 0.000 0.749 69 L CB -0.457 41.653 42.059 0.084 0.000 0.890 69 L HN 0.127 nan 8.230 nan 0.000 0.431 70 I N -1.375 119.331 120.570 0.226 0.000 2.233 70 I HA -0.287 3.883 4.170 -0.000 0.000 0.243 70 I C 2.555 178.806 176.117 0.223 0.000 1.093 70 I CA 1.586 63.024 61.300 0.229 0.000 1.380 70 I CB -0.572 37.532 38.000 0.173 0.000 1.067 70 I HN 0.442 nan 8.210 nan 0.000 0.413 71 H N 1.049 120.186 119.070 0.111 0.000 2.357 71 H HA -0.091 4.465 4.556 -0.000 0.000 0.301 71 H C 2.187 177.565 175.328 0.083 0.000 1.082 71 H CA 1.770 57.860 56.048 0.070 0.000 1.342 71 H CB 0.141 29.938 29.762 0.057 0.000 1.389 71 H HN 0.293 nan 8.280 nan 0.000 0.511 72 A N 0.937 123.940 122.820 0.305 0.000 2.016 72 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 72 A C 2.337 180.050 177.584 0.215 0.000 1.162 72 A CA 0.718 52.902 52.037 0.245 0.000 0.662 72 A CB -1.225 17.937 19.000 0.270 0.000 0.812 72 A HN 0.835 nan 8.150 nan 0.000 0.450 73 W N 0.805 122.147 121.300 0.071 0.000 2.354 73 W HA -0.212 4.447 4.660 -0.000 0.000 0.315 73 W C 1.589 178.153 176.519 0.075 0.000 1.206 73 W CA 1.687 59.068 57.345 0.059 0.000 1.290 73 W CB -0.261 29.217 29.460 0.029 0.000 1.152 73 W HN 0.304 nan 8.180 nan 0.000 0.489 74 I N 1.479 121.831 120.570 -0.363 0.000 2.163 74 I HA -0.277 3.892 4.170 -0.000 0.000 0.243 74 I C 2.788 178.743 176.117 -0.269 0.000 1.085 74 I CA 1.903 62.940 61.300 -0.439 0.000 1.347 74 I CB -1.300 36.541 38.000 -0.265 0.000 1.044 74 I HN 0.098 nan 8.210 nan 0.000 0.408 75 G N 0.589 109.268 108.800 -0.202 0.000 2.421 75 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.216 75 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.216 75 G C 1.624 176.472 174.900 -0.087 0.000 1.171 75 G CA 0.518 45.536 45.100 -0.136 0.000 0.775 75 G HN 0.122 nan 8.290 nan 0.000 0.543 76 M N -0.856 118.706 119.600 -0.062 0.000 2.229 76 M HA 0.044 4.524 4.480 -0.000 0.000 0.264 76 M C 2.146 178.375 176.300 -0.118 0.000 1.063 76 M CA 0.371 55.654 55.300 -0.027 0.000 1.114 76 M CB -1.076 31.581 32.600 0.096 0.000 1.387 76 M HN 0.560 nan 8.290 nan 0.000 0.420 77 W N 1.920 122.901 121.300 -0.532 0.000 2.338 77 W HA -0.229 4.431 4.660 -0.000 0.000 0.304 77 W C 2.296 178.616 176.519 -0.332 0.000 1.212 77 W CA 1.771 58.765 57.345 -0.585 0.000 1.264 77 W CB -0.304 28.562 29.460 -0.991 0.000 1.142 77 W HN 0.312 nan 8.180 nan 0.000 0.512 78 Q N -0.459 119.250 119.800 -0.151 0.000 2.050 78 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 78 Q C 2.135 177.903 176.000 -0.387 0.000 0.980 78 Q CA 2.371 58.009 55.803 -0.275 0.000 0.840 78 Q CB -0.705 27.986 28.738 -0.080 0.000 0.898 78 Q HN 0.212 nan 8.270 nan 0.000 0.424 79 V N 1.171 120.921 119.914 -0.272 0.000 2.295 79 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 79 V C 2.224 178.118 176.094 -0.334 0.000 1.049 79 V CA 1.635 63.767 62.300 -0.280 0.000 1.024 79 V CB -0.599 31.176 31.823 -0.080 0.000 0.648 79 V HN 0.355 nan 8.190 nan 0.000 0.447 80 L N 0.695 121.759 121.223 -0.265 0.000 2.046 80 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 80 L C 2.635 179.308 176.870 -0.328 0.000 1.077 80 L CA 2.104 56.815 54.840 -0.215 0.000 0.747 80 L CB -1.132 40.837 42.059 -0.151 0.000 0.896 80 L HN 0.584 nan 8.230 nan 0.000 0.432 81 T N -5.020 109.199 114.554 -0.558 0.000 3.163 81 T HA -0.071 4.279 4.350 -0.000 0.000 0.260 81 T C 1.210 175.653 174.700 -0.428 0.000 1.156 81 T CA 0.634 62.400 62.100 -0.557 0.000 1.072 81 T CB -0.132 68.191 68.868 -0.909 0.000 0.937 81 T HN 0.181 nan 8.240 nan 0.000 0.528 82 D N 0.366 120.471 120.400 -0.491 0.000 2.269 82 D HA 0.099 4.738 4.640 -0.000 0.000 0.220 82 D C 1.036 177.143 176.300 -0.323 0.000 0.962 82 D CA 0.877 54.564 54.000 -0.522 0.000 0.884 82 D CB -0.007 40.240 40.800 -0.922 0.000 1.023 82 D HN 0.469 nan 8.370 nan 0.000 0.484 83 Y N -0.266 119.972 120.300 -0.104 0.000 2.462 83 Y HA 0.277 4.827 4.550 -0.000 0.000 0.253 83 Y C 0.554 176.417 175.900 -0.062 0.000 1.095 83 Y CA -0.299 57.759 58.100 -0.070 0.000 1.283 83 Y CB 0.538 38.965 38.460 -0.055 0.000 1.138 83 Y HN -0.296 nan 8.280 nan 0.000 0.522 84 V N 2.129 122.066 119.914 0.039 0.000 2.275 84 V HA 0.242 4.361 4.120 -0.000 0.000 0.272 84 V C 0.622 176.705 176.094 -0.018 0.000 1.028 84 V CA -0.739 61.571 62.300 0.016 0.000 0.810 84 V CB 1.228 33.059 31.823 0.012 0.000 1.043 84 V HN 0.036 nan 8.190 nan 0.000 0.453 85 K N 3.326 123.724 120.400 -0.004 0.000 2.067 85 K HA 0.158 4.478 4.320 -0.000 0.000 0.203 85 K C -1.285 175.311 176.600 -0.006 0.000 1.048 85 K CA 0.398 56.677 56.287 -0.014 0.000 0.954 85 K CB -1.019 31.477 32.500 -0.006 0.000 0.737 85 K HN 0.473 nan 8.250 nan 0.000 0.444 86 P HA -0.009 nan 4.420 nan 0.000 0.267 86 P C 0.790 178.097 177.300 0.012 0.000 1.209 86 P CA 0.004 63.109 63.100 0.008 0.000 0.763 86 P CB 0.481 32.188 31.700 0.011 0.000 0.816 87 L N 4.639 125.871 121.223 0.015 0.000 2.012 87 L HA -0.208 4.132 4.340 -0.000 0.000 0.210 87 L C 2.155 179.044 176.870 0.031 0.000 1.073 87 L CA 2.477 57.331 54.840 0.024 0.000 0.748 87 L CB -1.234 40.841 42.059 0.027 0.000 0.891 87 L HN 0.452 nan 8.230 nan 0.000 0.431 88 A N -0.733 122.103 122.820 0.026 0.000 1.877 88 A HA -0.216 4.104 4.320 -0.000 0.000 0.216 88 A C 2.233 179.835 177.584 0.029 0.000 1.186 88 A CA 1.923 53.976 52.037 0.027 0.000 0.620 88 A CB -1.133 17.879 19.000 0.021 0.000 0.822 88 A HN 0.486 nan 8.150 nan 0.000 0.443 89 L N -0.260 120.978 121.223 0.025 0.000 2.127 89 L HA -0.117 4.223 4.340 -0.000 0.000 0.211 89 L C 2.352 179.243 176.870 0.036 0.000 1.089 89 L CA 2.340 57.196 54.840 0.027 0.000 0.757 89 L CB -0.610 41.463 42.059 0.022 0.000 0.899 89 L HN 0.450 nan 8.230 nan 0.000 0.434 90 R N -1.011 119.511 120.500 0.037 0.000 2.073 90 R HA -0.048 4.292 4.340 -0.000 0.000 0.229 90 R C 2.297 178.646 176.300 0.081 0.000 1.120 90 R CA 1.350 57.478 56.100 0.047 0.000 0.967 90 R CB -0.215 30.099 30.300 0.023 0.000 0.862 90 R HN 0.424 nan 8.270 nan 0.000 0.436 91 L N 0.161 121.432 121.223 0.079 0.000 2.046 91 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 91 L C 2.606 179.522 176.870 0.077 0.000 1.077 91 L CA 1.385 56.282 54.840 0.095 0.000 0.747 91 L CB -0.339 41.765 42.059 0.075 0.000 0.896 91 L HN 0.305 nan 8.230 nan 0.000 0.432 92 M N -0.508 119.125 119.600 0.055 0.000 2.080 92 M HA -0.267 4.213 4.480 -0.000 0.000 0.260 92 M C 2.309 178.640 176.300 0.052 0.000 1.068 92 M CA 1.887 57.212 55.300 0.042 0.000 1.109 92 M CB -0.439 32.180 32.600 0.031 0.000 1.342 92 M HN 0.243 nan 8.290 nan 0.000 0.405 93 L N -0.530 120.733 121.223 0.067 0.000 2.191 93 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 93 L C 2.457 179.403 176.870 0.127 0.000 1.103 93 L CA 1.185 56.074 54.840 0.081 0.000 0.769 93 L CB -0.511 41.594 42.059 0.077 0.000 0.908 93 L HN 0.403 nan 8.230 nan 0.000 0.438 94 Q N -0.617 119.285 119.800 0.170 0.000 2.123 94 Q HA -0.204 4.136 4.340 -0.000 0.000 0.199 94 Q C 2.187 178.236 176.000 0.083 0.000 0.966 94 Q CA 1.070 57.036 55.803 0.272 0.000 0.845 94 Q CB -0.112 28.869 28.738 0.407 0.000 0.907 94 Q HN 0.305 nan 8.270 nan 0.000 0.439 95 L N 0.147 121.391 121.223 0.035 0.000 2.012 95 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 95 L C 2.055 178.902 176.870 -0.038 0.000 1.073 95 L CA 1.579 56.401 54.840 -0.030 0.000 0.748 95 L CB -0.651 41.401 42.059 -0.012 0.000 0.891 95 L HN 0.007 nan 8.230 nan 0.000 0.431 96 V N -0.112 119.801 119.914 -0.002 0.000 2.261 96 V HA -0.329 3.791 4.120 -0.000 0.000 0.246 96 V C 2.539 178.618 176.094 -0.025 0.000 1.047 96 V CA 2.330 64.623 62.300 -0.011 0.000 1.015 96 V CB -0.490 31.339 31.823 0.011 0.000 0.642 96 V HN 0.437 nan 8.190 nan 0.000 0.446 97 I N -0.455 120.131 120.570 0.026 0.000 2.208 97 I HA -0.240 3.930 4.170 -0.000 0.000 0.245 97 I C 2.326 178.423 176.117 -0.033 0.000 1.097 97 I CA 1.297 62.624 61.300 0.046 0.000 1.363 97 I CB -0.377 37.745 38.000 0.202 0.000 1.051 97 I HN 0.150 nan 8.210 nan 0.000 0.413 98 V N 0.034 119.877 119.914 -0.118 0.000 2.270 98 V HA -0.220 3.900 4.120 -0.000 0.000 0.245 98 V C 2.413 178.379 176.094 -0.212 0.000 1.043 98 V CA 1.490 63.624 62.300 -0.276 0.000 1.014 98 V CB -0.330 31.185 31.823 -0.513 0.000 0.645 98 V HN 0.211 nan 8.190 nan 0.000 0.447 99 V N 0.488 120.301 119.914 -0.169 0.000 2.324 99 V HA -0.331 3.789 4.120 -0.000 0.000 0.250 99 V C 2.727 178.717 176.094 -0.174 0.000 1.060 99 V CA 2.238 64.453 62.300 -0.141 0.000 1.042 99 V CB -1.232 30.532 31.823 -0.099 0.000 0.650 99 V HN 0.574 nan 8.190 nan 0.000 0.450 100 A N -0.328 122.363 122.820 -0.214 0.000 1.865 100 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 100 A C 2.220 179.393 177.584 -0.686 0.000 1.191 100 A CA 2.076 53.886 52.037 -0.378 0.000 0.623 100 A CB -0.634 18.153 19.000 -0.354 0.000 0.826 100 A HN 0.502 nan 8.150 nan 0.000 0.444 101 L N -0.562 120.344 121.223 -0.529 0.000 2.079 101 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 101 L C 2.529 179.280 176.870 -0.198 0.000 1.081 101 L CA 1.163 55.760 54.840 -0.405 0.000 0.752 101 L CB -0.490 41.491 42.059 -0.129 0.000 0.896 101 L HN 0.277 nan 8.230 nan 0.000 0.433 102 V N -1.117 118.695 119.914 -0.170 0.000 2.323 102 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 102 V C 2.413 178.483 176.094 -0.041 0.000 1.041 102 V CA 1.279 63.518 62.300 -0.102 0.000 1.025 102 V CB -0.103 31.656 31.823 -0.106 0.000 0.656 102 V HN 0.158 nan 8.190 nan 0.000 0.451 103 V N -0.559 119.326 119.914 -0.048 0.000 2.250 103 V HA -0.335 3.785 4.120 -0.000 0.000 0.250 103 V C 2.318 178.547 176.094 0.224 0.000 1.060 103 V CA 2.339 64.671 62.300 0.054 0.000 1.030 103 V CB -0.865 30.969 31.823 0.019 0.000 0.643 103 V HN 0.475 nan 8.190 nan 0.000 0.445 104 Y N 0.172 120.500 120.300 0.045 0.000 2.030 104 Y HA -0.267 4.283 4.550 -0.000 0.000 0.272 104 Y C 2.609 178.546 175.900 0.060 0.000 1.185 104 Y CA 1.443 59.588 58.100 0.074 0.000 1.120 104 Y CB -1.557 36.929 38.460 0.043 0.000 0.955 104 Y HN 0.105 nan 8.280 nan 0.000 0.495 105 V N 0.256 120.266 119.914 0.159 0.000 2.287 105 V HA -0.314 3.806 4.120 -0.000 0.000 0.248 105 V C 2.428 178.603 176.094 0.135 0.000 1.053 105 V CA 1.982 64.285 62.300 0.005 0.000 1.027 105 V CB -0.808 30.887 31.823 -0.215 0.000 0.646 105 V HN 0.330 nan 8.190 nan 0.000 0.447 106 I N -1.276 119.382 120.570 0.147 0.000 2.163 106 I HA -0.251 3.919 4.170 -0.000 0.000 0.240 106 I C 2.468 178.718 176.117 0.221 0.000 1.081 106 I CA 1.942 63.346 61.300 0.173 0.000 1.353 106 I CB -0.518 37.533 38.000 0.087 0.000 1.054 106 I HN 0.323 nan 8.210 nan 0.000 0.407 107 Y N 2.062 122.421 120.300 0.099 0.000 2.193 107 Y HA -0.229 4.321 4.550 -0.000 0.000 0.285 107 Y C 2.334 178.275 175.900 0.068 0.000 1.166 107 Y CA 1.471 59.620 58.100 0.082 0.000 1.181 107 Y CB -0.820 37.688 38.460 0.080 0.000 0.976 107 Y HN 0.100 nan 8.280 nan 0.000 0.520 108 G N -1.145 107.662 108.800 0.012 0.000 2.402 108 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.216 108 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.216 108 G C 1.647 176.469 174.900 -0.130 0.000 1.162 108 G CA 0.695 45.723 45.100 -0.121 0.000 0.777 108 G HN 0.463 nan 8.290 nan 0.000 0.539 109 F N 0.242 120.133 119.950 -0.099 0.000 2.202 109 F HA -0.070 4.457 4.527 -0.000 0.000 0.301 109 F C 2.739 178.483 175.800 -0.094 0.000 1.082 109 F CA 0.818 58.774 58.000 -0.073 0.000 1.313 109 F CB 0.160 39.135 39.000 -0.041 0.000 1.024 109 F HN 0.008 nan 8.300 nan 0.000 0.495 110 V N -1.541 118.412 119.914 0.065 0.000 2.535 110 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 110 V C 2.083 178.105 176.094 -0.120 0.000 1.045 110 V CA 0.940 63.234 62.300 -0.009 0.000 1.058 110 V CB 0.060 31.881 31.823 -0.005 0.000 0.689 110 V HN 0.078 nan 8.190 nan 0.000 0.461 111 V N 0.666 120.409 119.914 -0.286 0.000 2.343 111 V HA -0.184 3.935 4.120 -0.000 0.000 0.247 111 V C 2.471 178.454 176.094 -0.185 0.000 1.051 111 V CA 2.348 64.466 62.300 -0.304 0.000 1.036 111 V CB 0.026 31.565 31.823 -0.472 0.000 0.654 111 V HN 0.573 nan 8.190 nan 0.000 0.451 112 V N -3.293 116.530 119.914 -0.152 0.000 2.599 112 V HA 0.003 4.123 4.120 -0.000 0.000 0.245 112 V C 2.432 178.491 176.094 -0.059 0.000 1.046 112 V CA 1.598 63.831 62.300 -0.111 0.000 1.065 112 V CB -1.290 30.463 31.823 -0.117 0.000 0.703 112 V HN 0.559 nan 8.190 nan 0.000 0.464 113 W N 0.940 122.230 121.300 -0.017 0.000 2.632 113 W HA 0.387 5.047 4.660 -0.000 0.000 0.248 113 W C 1.946 178.470 176.519 0.009 0.000 1.259 113 W CA 0.346 57.706 57.345 0.025 0.000 1.288 113 W CB -0.974 28.544 29.460 0.097 0.000 1.136 113 W HN 0.605 nan 8.180 nan 0.000 0.640 114 G N 0.137 108.929 108.800 -0.014 0.000 3.609 114 G HA2 0.387 4.346 3.960 -0.000 0.000 0.280 114 G HA3 0.387 4.346 3.960 -0.000 0.000 0.280 114 G C -0.006 174.886 174.900 -0.012 0.000 1.155 114 G CA 0.492 45.587 45.100 -0.009 0.000 0.876 114 G HN 0.248 nan 8.290 nan 0.000 0.535 115 V N 0.000 119.903 119.914 -0.019 0.000 2.409 115 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 115 V CA 0.000 62.287 62.300 -0.022 0.000 1.235 115 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 115 V HN 0.000 nan 8.190 nan 0.000 0.556