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 2qgo_1_A DATA FIRST_RESID 4 DATA SEQUENCE LNIKFTDNAV DYLKRREILD KILILITDDG GGKYSIXXXX XXXXXHFSII DATA SEQUENCE WLDKVDPDYP VKIANEQNVK IYTSDFDKTM LGPNMVMDYN AGSLSLSSDE DATA SEQUENCE GLLDGSVDIG NGAALLKANK NVQ 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.842 176.870 -0.046 0.000 1.165 4 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 4 L CB 0.000 42.041 42.059 -0.030 0.000 0.961 5 N N 3.109 121.773 118.700 -0.061 0.000 2.329 5 N HA 0.772 5.516 4.740 0.007 0.000 0.282 5 N C -1.536 173.913 175.510 -0.102 0.000 1.198 5 N CA -0.546 52.465 53.050 -0.066 0.000 0.790 5 N CB 3.695 42.152 38.487 -0.051 0.000 1.579 5 N HN 0.634 nan 8.380 nan 0.000 0.475 6 I N -0.758 119.741 120.570 -0.119 0.000 2.913 6 I HA 0.457 4.632 4.170 0.007 0.000 0.302 6 I C -1.636 174.349 176.117 -0.220 0.000 1.246 6 I CA -0.710 60.459 61.300 -0.219 0.000 1.010 6 I CB 2.530 40.334 38.000 -0.326 0.000 1.259 6 I HN 0.690 nan 8.210 nan 0.000 0.434 7 K N 5.012 125.234 120.400 -0.297 0.000 2.422 7 K HA 0.568 4.892 4.320 0.007 0.000 0.251 7 K C -2.046 174.374 176.600 -0.300 0.000 0.933 7 K CA -0.469 55.715 56.287 -0.172 0.000 0.798 7 K CB 1.596 34.054 32.500 -0.070 0.000 1.238 7 K HN 0.387 nan 8.250 nan 0.000 0.428 8 F N 2.066 122.011 119.950 -0.009 0.000 2.444 8 F HA 0.235 4.767 4.527 0.008 0.000 0.342 8 F C 0.928 176.733 175.800 0.009 0.000 1.121 8 F CA -0.624 57.379 58.000 0.004 0.000 0.997 8 F CB 1.761 40.765 39.000 0.007 0.000 1.130 8 F HN 0.529 nan 8.300 nan 0.000 0.454 9 T N -1.627 113.025 114.554 0.163 0.000 2.748 9 T HA 0.033 4.388 4.350 0.007 0.000 0.304 9 T C 0.976 175.750 174.700 0.123 0.000 1.041 9 T CA -0.584 61.582 62.100 0.110 0.000 1.033 9 T CB 0.723 69.638 68.868 0.079 0.000 0.995 9 T HN 0.525 nan 8.240 nan 0.000 0.536 10 D N 0.899 121.349 120.400 0.084 0.000 2.123 10 D HA -0.111 4.533 4.640 0.007 0.000 0.196 10 D C 1.930 178.279 176.300 0.083 0.000 0.992 10 D CA 1.232 55.273 54.000 0.069 0.000 0.833 10 D CB -0.340 40.488 40.800 0.048 0.000 0.954 10 D HN 0.526 nan 8.370 nan 0.000 0.455 11 N N 0.683 119.447 118.700 0.107 0.000 2.244 11 N HA -0.070 4.675 4.740 0.007 0.000 0.183 11 N C 1.687 177.308 175.510 0.185 0.000 1.016 11 N CA 1.078 54.218 53.050 0.149 0.000 0.866 11 N CB -0.331 38.262 38.487 0.176 0.000 0.980 11 N HN 0.131 nan 8.380 nan 0.000 0.430 12 A N 0.483 123.425 122.820 0.203 0.000 1.898 12 A HA -0.034 4.290 4.320 0.007 0.000 0.216 12 A C 2.435 180.112 177.584 0.155 0.000 1.181 12 A CA 1.077 53.261 52.037 0.245 0.000 0.620 12 A CB -0.764 18.425 19.000 0.316 0.000 0.819 12 A HN 0.080 nan 8.150 nan 0.000 0.442 13 V N 0.737 120.710 119.914 0.098 0.000 2.295 13 V HA -0.264 3.860 4.120 0.007 0.000 0.246 13 V C 2.238 178.301 176.094 -0.051 0.000 1.049 13 V CA 2.406 64.692 62.300 -0.024 0.000 1.024 13 V CB -0.828 30.984 31.823 -0.017 0.000 0.648 13 V HN 0.495 nan 8.190 nan 0.000 0.447 14 D N -1.155 119.239 120.400 -0.009 0.000 2.104 14 D HA -0.214 4.430 4.640 0.007 0.000 0.194 14 D C 1.920 178.173 176.300 -0.079 0.000 0.994 14 D CA 1.700 55.680 54.000 -0.034 0.000 0.830 14 D CB -0.347 40.458 40.800 0.007 0.000 0.959 14 D HN 0.573 nan 8.370 nan 0.000 0.452 15 Y N 1.479 121.645 120.300 -0.223 0.000 2.097 15 Y HA -0.174 4.382 4.550 0.009 0.000 0.282 15 Y C 2.242 177.974 175.900 -0.280 0.000 1.152 15 Y CA 1.378 59.248 58.100 -0.383 0.000 1.136 15 Y CB -0.564 37.418 38.460 -0.796 0.000 0.975 15 Y HN -0.081 nan 8.280 nan 0.000 0.498 16 L N 0.083 121.140 121.223 -0.277 0.000 2.081 16 L HA -0.286 4.058 4.340 0.007 0.000 0.212 16 L C 2.469 179.121 176.870 -0.363 0.000 1.080 16 L CA 1.814 56.450 54.840 -0.340 0.000 0.754 16 L CB -0.577 41.347 42.059 -0.224 0.000 0.893 16 L HN 0.206 nan 8.230 nan 0.000 0.433 17 K N -0.107 120.125 120.400 -0.281 0.000 2.025 17 K HA -0.118 4.206 4.320 0.007 0.000 0.207 17 K C 2.229 178.674 176.600 -0.260 0.000 1.049 17 K CA 1.129 57.273 56.287 -0.239 0.000 0.933 17 K CB -0.070 32.330 32.500 -0.167 0.000 0.714 17 K HN 0.243 nan 8.250 nan 0.000 0.438 18 R N 0.302 120.632 120.500 -0.283 0.000 2.152 18 R HA -0.043 4.301 4.340 0.007 0.000 0.232 18 R C 1.770 177.878 176.300 -0.320 0.000 1.117 18 R CA 0.832 56.775 56.100 -0.262 0.000 0.981 18 R CB -0.015 30.140 30.300 -0.241 0.000 0.870 18 R HN 0.038 nan 8.270 nan 0.000 0.451 19 R N 0.834 121.061 120.500 -0.455 0.000 2.317 19 R HA 0.025 4.369 4.340 0.007 0.000 0.208 19 R C -0.143 175.914 176.300 -0.405 0.000 0.914 19 R CA 0.127 55.963 56.100 -0.440 0.000 1.060 19 R CB 0.232 30.179 30.300 -0.588 0.000 1.015 19 R HN 0.146 nan 8.270 nan 0.000 0.498 20 E N 0.303 120.286 120.200 -0.361 0.000 2.476 20 E HA -0.207 4.147 4.350 0.007 0.000 0.251 20 E C 0.615 176.932 176.600 -0.471 0.000 1.130 20 E CA 1.161 57.351 56.400 -0.351 0.000 0.736 20 E CB -2.038 27.479 29.700 -0.306 0.000 1.298 20 E HN 0.602 nan 8.360 nan 0.000 0.400 21 I N -4.185 116.096 120.570 -0.481 0.000 4.338 21 I HA 0.153 4.327 4.170 0.007 0.000 0.329 21 I C 1.564 177.485 176.117 -0.327 0.000 1.378 21 I CA -0.510 60.468 61.300 -0.537 0.000 1.170 21 I CB 0.157 37.739 38.000 -0.696 0.000 1.206 21 I HN 0.018 nan 8.210 nan 0.000 0.432 22 L N 2.849 123.898 121.223 -0.289 0.000 2.191 22 L HA -0.114 4.230 4.340 0.007 0.000 0.212 22 L C 1.987 178.738 176.870 -0.199 0.000 1.103 22 L CA 2.095 56.780 54.840 -0.258 0.000 0.769 22 L CB -0.619 41.288 42.059 -0.254 0.000 0.908 22 L HN 0.569 nan 8.230 nan 0.000 0.438 23 D N -2.113 118.183 120.400 -0.173 0.000 2.339 23 D HA -0.039 4.606 4.640 0.007 0.000 0.217 23 D C 0.383 176.639 176.300 -0.074 0.000 1.050 23 D CA 0.016 53.947 54.000 -0.114 0.000 0.856 23 D CB 0.141 40.876 40.800 -0.109 0.000 0.922 23 D HN 0.213 nan 8.370 nan 0.000 0.518 24 K N 0.547 120.898 120.400 -0.082 0.000 2.127 24 K HA 0.298 4.622 4.320 0.007 0.000 0.240 24 K C 0.605 177.250 176.600 0.076 0.000 1.024 24 K CA -0.911 55.381 56.287 0.008 0.000 0.918 24 K CB 1.205 33.717 32.500 0.020 0.000 1.108 24 K HN -0.011 nan 8.250 nan 0.000 0.485 25 I N 2.791 123.440 120.570 0.132 0.000 2.379 25 I HA 0.122 4.296 4.170 0.007 0.000 0.290 25 I C 0.357 176.570 176.117 0.160 0.000 1.063 25 I CA -0.077 61.314 61.300 0.153 0.000 1.351 25 I CB -0.595 37.455 38.000 0.085 0.000 1.410 25 I HN 0.232 nan 8.210 nan 0.000 0.505 26 L N 7.595 128.931 121.223 0.189 0.000 2.317 26 L HA 0.582 4.926 4.340 0.007 0.000 0.281 26 L C -0.210 176.753 176.870 0.155 0.000 1.024 26 L CA -0.583 54.349 54.840 0.153 0.000 0.810 26 L CB 1.957 44.099 42.059 0.139 0.000 1.240 26 L HN 0.374 nan 8.230 nan 0.000 0.427 27 I N 4.097 124.687 120.570 0.033 0.000 2.410 27 I HA 0.256 4.430 4.170 0.007 0.000 0.286 27 I C -0.834 175.260 176.117 -0.038 0.000 1.009 27 I CA -0.597 60.678 61.300 -0.043 0.000 1.111 27 I CB 2.127 39.934 38.000 -0.323 0.000 1.262 27 I HN 0.328 nan 8.210 nan 0.000 0.443 28 L N 9.441 130.689 121.223 0.040 0.000 2.264 28 L HA 0.708 5.052 4.340 0.007 0.000 0.289 28 L C -0.443 176.488 176.870 0.103 0.000 1.044 28 L CA -0.053 54.827 54.840 0.066 0.000 0.807 28 L CB 0.675 42.768 42.059 0.057 0.000 1.192 28 L HN 0.549 nan 8.230 nan 0.000 0.425 29 I N 0.668 121.321 120.570 0.139 0.000 3.195 29 I HA 0.659 4.834 4.170 0.007 0.000 0.313 29 I C -0.268 175.973 176.117 0.207 0.000 1.237 29 I CA -0.737 60.680 61.300 0.195 0.000 0.963 29 I CB 2.194 40.283 38.000 0.148 0.000 1.278 29 I HN 0.592 nan 8.210 nan 0.000 0.460 30 T N -1.171 113.439 114.554 0.093 0.000 2.904 30 T HA 0.354 4.708 4.350 0.007 0.000 0.290 30 T C -0.478 174.172 174.700 -0.083 0.000 1.018 30 T CA -0.322 61.617 62.100 -0.268 0.000 1.075 30 T CB 1.231 69.913 68.868 -0.311 0.000 0.986 30 T HN 0.693 nan 8.240 nan 0.000 0.523 31 D N 1.388 121.704 120.400 -0.140 0.000 2.432 31 D HA 0.204 4.849 4.640 0.007 0.000 0.265 31 D C -0.100 176.237 176.300 0.061 0.000 1.160 31 D CA -0.680 53.339 54.000 0.032 0.000 0.911 31 D CB 0.596 41.457 40.800 0.103 0.000 1.052 31 D HN 0.698 nan 8.370 nan 0.000 0.508 32 D N 1.806 122.243 120.400 0.062 0.000 2.368 32 D HA 0.186 4.831 4.640 0.007 0.000 0.218 32 D C 1.428 177.760 176.300 0.053 0.000 1.112 32 D CA 0.146 54.179 54.000 0.055 0.000 0.834 32 D CB 0.063 40.905 40.800 0.071 0.000 0.953 32 D HN 0.509 nan 8.370 nan 0.000 0.505 33 G N -0.383 108.453 108.800 0.061 0.000 2.176 33 G HA2 -0.263 3.702 3.960 0.007 0.000 0.253 33 G HA3 -0.263 3.702 3.960 0.007 0.000 0.253 33 G C 1.127 176.045 174.900 0.030 0.000 0.979 33 G CA 0.242 45.369 45.100 0.044 0.000 0.641 33 G HN 0.687 nan 8.290 nan 0.000 0.530 34 G N 0.183 109.003 108.800 0.033 0.000 2.719 34 G HA2 0.498 4.463 3.960 0.007 0.000 0.211 34 G HA3 0.498 4.463 3.960 0.007 0.000 0.211 34 G C 0.988 175.885 174.900 -0.006 0.000 1.140 34 G CA 1.037 46.137 45.100 0.001 0.000 0.790 34 G HN 1.237 nan 8.290 nan 0.000 0.529 35 G N 0.131 108.955 108.800 0.041 0.000 2.537 35 G HA2 0.397 4.361 3.960 0.007 0.000 0.273 35 G HA3 0.397 4.361 3.960 0.007 0.000 0.273 35 G C 0.972 175.874 174.900 0.005 0.000 1.189 35 G CA -0.006 45.126 45.100 0.052 0.000 0.881 35 G HN 0.342 nan 8.290 nan 0.000 0.535 36 K N -1.071 119.284 120.400 -0.074 0.000 2.211 36 K HA -0.075 4.250 4.320 0.007 0.000 0.203 36 K C 0.529 176.998 176.600 -0.219 0.000 1.050 36 K CA 1.247 57.409 56.287 -0.209 0.000 0.945 36 K CB -0.108 32.170 32.500 -0.370 0.000 0.732 36 K HN 0.436 nan 8.250 nan 0.000 0.451 37 Y N 1.956 122.285 120.300 0.049 0.000 2.583 37 Y HA 0.250 4.802 4.550 0.003 0.000 0.294 37 Y C 0.407 176.315 175.900 0.014 0.000 1.170 37 Y CA -1.006 57.098 58.100 0.006 0.000 1.265 37 Y CB -0.036 38.401 38.460 -0.038 0.000 1.119 37 Y HN -0.005 nan 8.280 nan 0.000 0.522 38 S N 1.682 117.465 115.700 0.139 0.000 2.563 38 S HA 0.258 4.732 4.470 0.007 0.000 0.294 38 S C 0.443 175.106 174.600 0.105 0.000 1.279 38 S CA -0.051 58.216 58.200 0.111 0.000 1.069 38 S CB -0.821 62.423 63.200 0.074 0.000 0.828 38 S HN 0.448 nan 8.310 nan 0.000 0.497 50 F N 1.687 121.245 119.950 -0.654 0.000 2.620 50 F HA 0.742 5.273 4.527 0.006 0.000 0.320 50 F C -0.089 175.400 175.800 -0.518 0.000 1.069 50 F CA -0.144 57.593 58.000 -0.438 0.000 0.953 50 F CB 2.447 41.337 39.000 -0.182 0.000 1.322 50 F HN 0.657 nan 8.300 nan 0.000 0.479 51 S N 0.902 116.588 115.700 -0.023 0.000 2.579 51 S HA 0.730 5.205 4.470 0.007 0.000 0.272 51 S C -1.788 172.848 174.600 0.060 0.000 1.141 51 S CA -0.836 57.369 58.200 0.009 0.000 0.843 51 S CB 1.899 65.108 63.200 0.015 0.000 1.122 51 S HN 0.409 nan 8.310 nan 0.000 0.468 52 I N 2.544 123.164 120.570 0.083 0.000 2.321 52 I HA 0.404 4.578 4.170 0.007 0.000 0.291 52 I C -0.815 175.332 176.117 0.051 0.000 0.998 52 I CA -0.858 60.495 61.300 0.087 0.000 1.227 52 I CB 1.180 39.270 38.000 0.150 0.000 1.368 52 I HN 0.633 nan 8.210 nan 0.000 0.466 53 I N 7.036 127.573 120.570 -0.055 0.000 2.354 53 I HA 0.322 4.496 4.170 0.007 0.000 0.292 53 I C -0.135 175.913 176.117 -0.115 0.000 0.989 53 I CA -0.682 60.493 61.300 -0.208 0.000 1.188 53 I CB 1.299 38.968 38.000 -0.552 0.000 1.342 53 I HN 0.549 nan 8.210 nan 0.000 0.457 54 W N 7.540 128.732 121.300 -0.181 0.000 2.551 54 W HA 0.815 5.477 4.660 0.002 0.000 0.330 54 W C -1.931 174.501 176.519 -0.145 0.000 1.063 54 W CA -0.861 56.403 57.345 -0.135 0.000 1.222 54 W CB 1.274 30.681 29.460 -0.088 0.000 1.349 54 W HN 0.287 nan 8.180 nan 0.000 0.536 55 L N 1.784 123.100 121.223 0.154 0.000 2.322 55 L HA 0.336 4.681 4.340 0.007 0.000 0.252 55 L C 0.666 177.661 176.870 0.208 0.000 1.055 55 L CA -0.756 54.102 54.840 0.029 0.000 0.849 55 L CB 2.368 44.386 42.059 -0.068 0.000 1.446 55 L HN 0.392 nan 8.230 nan 0.000 0.416 56 D N -0.186 120.292 120.400 0.132 0.000 2.389 56 D HA 0.162 4.806 4.640 0.007 0.000 0.206 56 D C -0.132 176.209 176.300 0.069 0.000 1.055 56 D CA 0.721 54.800 54.000 0.131 0.000 0.856 56 D CB 1.020 41.898 40.800 0.131 0.000 0.957 56 D HN 0.337 nan 8.370 nan 0.000 0.509 57 K N 0.320 120.743 120.400 0.038 0.000 2.512 57 K HA 0.325 4.650 4.320 0.007 0.000 0.263 57 K C -0.533 176.050 176.600 -0.028 0.000 0.966 57 K CA -0.864 55.430 56.287 0.011 0.000 0.851 57 K CB 3.277 35.784 32.500 0.012 0.000 1.395 57 K HN -0.232 nan 8.250 nan 0.000 0.440 58 V N -1.169 118.700 119.914 -0.074 0.000 2.843 58 V HA 0.171 4.295 4.120 0.007 0.000 0.305 58 V C -0.054 175.987 176.094 -0.088 0.000 1.065 58 V CA -0.087 62.103 62.300 -0.182 0.000 1.116 58 V CB 0.887 32.552 31.823 -0.264 0.000 0.968 58 V HN 0.691 nan 8.190 nan 0.000 0.487 59 D N 5.374 125.736 120.400 -0.062 0.000 2.349 59 D HA 0.390 5.035 4.640 0.007 0.000 0.232 59 D C -1.400 174.932 176.300 0.054 0.000 1.071 59 D CA -2.249 51.799 54.000 0.080 0.000 0.832 59 D CB 2.174 43.147 40.800 0.288 0.000 1.086 59 D HN 0.454 nan 8.370 nan 0.000 0.504 60 P HA -0.114 nan 4.420 nan 0.000 0.221 60 P C 0.407 177.688 177.300 -0.032 0.000 1.145 60 P CA 0.655 63.751 63.100 -0.007 0.000 0.795 60 P CB 0.574 32.267 31.700 -0.011 0.000 0.775 61 D N -1.610 118.751 120.400 -0.065 0.000 2.348 61 D HA -0.060 4.584 4.640 0.007 0.000 0.216 61 D C -0.009 175.981 176.300 -0.516 0.000 0.970 61 D CA 0.902 54.730 54.000 -0.286 0.000 0.889 61 D CB -0.338 40.231 40.800 -0.385 0.000 0.912 61 D HN 0.329 nan 8.370 nan 0.000 0.524 62 Y N -0.557 119.785 120.300 0.070 0.000 2.584 62 Y HA 0.237 4.791 4.550 0.006 0.000 0.358 62 Y C -1.763 174.198 175.900 0.102 0.000 1.028 62 Y CA -1.633 56.534 58.100 0.111 0.000 1.148 62 Y CB 1.638 40.179 38.460 0.136 0.000 1.126 62 Y HN -0.090 nan 8.280 nan 0.000 0.658 63 P HA 0.017 nan 4.420 nan 0.000 0.239 63 P C 0.110 177.626 177.300 0.360 0.000 1.188 63 P CA 0.527 63.764 63.100 0.229 0.000 0.794 63 P CB 0.928 32.700 31.700 0.120 0.000 0.937 64 V N 2.379 122.475 119.914 0.303 0.000 2.479 64 V HA 0.067 4.191 4.120 0.007 0.000 0.281 64 V C 0.886 177.076 176.094 0.161 0.000 1.031 64 V CA -0.001 62.425 62.300 0.209 0.000 1.038 64 V CB -0.126 31.787 31.823 0.151 0.000 0.981 64 V HN 0.035 nan 8.190 nan 0.000 0.478 65 K N 5.277 125.681 120.400 0.007 0.000 2.249 65 K HA 0.525 4.850 4.320 0.007 0.000 0.280 65 K C -0.553 175.968 176.600 -0.132 0.000 1.033 65 K CA -0.307 55.836 56.287 -0.240 0.000 0.946 65 K CB 1.278 33.624 32.500 -0.256 0.000 1.005 65 K HN 0.548 nan 8.250 nan 0.000 0.469 66 I N 2.984 123.459 120.570 -0.158 0.000 2.307 66 I HA 0.153 4.327 4.170 0.007 0.000 0.289 66 I C 0.333 176.402 176.117 -0.080 0.000 1.021 66 I CA -0.608 60.643 61.300 -0.081 0.000 1.224 66 I CB 1.406 39.375 38.000 -0.052 0.000 1.376 66 I HN 0.662 nan 8.210 nan 0.000 0.470 67 A N 7.594 130.378 122.820 -0.060 0.000 2.498 67 A HA 0.385 4.709 4.320 0.007 0.000 0.239 67 A C -0.032 177.538 177.584 -0.023 0.000 1.068 67 A CA -0.049 51.962 52.037 -0.043 0.000 0.766 67 A CB 0.114 19.094 19.000 -0.033 0.000 1.003 67 A HN 0.914 nan 8.150 nan 0.000 0.497 68 N N 0.677 119.377 118.700 0.000 0.000 2.961 68 N HA 0.172 4.916 4.740 0.007 0.000 0.245 68 N C -0.983 174.546 175.510 0.032 0.000 1.404 68 N CA -0.651 52.420 53.050 0.035 0.000 0.880 68 N CB 1.047 39.606 38.487 0.120 0.000 1.461 68 N HN 0.563 nan 8.380 nan 0.000 0.510 69 E N -0.158 120.066 120.200 0.041 0.000 2.496 69 E HA 0.105 4.459 4.350 0.007 0.000 0.200 69 E C -0.192 176.429 176.600 0.035 0.000 1.016 69 E CA 0.141 56.557 56.400 0.028 0.000 0.962 69 E CB 0.493 30.204 29.700 0.019 0.000 1.071 69 E HN 0.543 nan 8.360 nan 0.000 0.457 70 Q N 0.570 120.404 119.800 0.056 0.000 2.179 70 Q HA 0.146 4.491 4.340 0.007 0.000 0.213 70 Q C -0.308 175.690 176.000 -0.004 0.000 0.833 70 Q CA -0.219 55.607 55.803 0.037 0.000 0.990 70 Q CB 0.503 29.291 28.738 0.083 0.000 1.132 70 Q HN 0.170 nan 8.270 nan 0.000 0.493 71 N N -0.277 118.423 118.700 0.001 0.000 2.747 71 N HA -0.139 4.606 4.740 0.007 0.000 0.249 71 N C -0.954 174.536 175.510 -0.033 0.000 1.107 71 N CA 0.538 53.579 53.050 -0.015 0.000 0.707 71 N CB -1.505 36.969 38.487 -0.022 0.000 1.054 71 N HN 0.040 nan 8.380 nan 0.000 0.555 72 V N 1.071 120.969 119.914 -0.026 0.000 2.432 72 V HA 0.136 4.261 4.120 0.007 0.000 0.275 72 V C 0.941 177.031 176.094 -0.007 0.000 1.043 72 V CA -0.394 61.874 62.300 -0.055 0.000 0.925 72 V CB 1.667 33.424 31.823 -0.110 0.000 0.985 72 V HN 0.023 nan 8.190 nan 0.000 0.466 73 K N 5.718 126.127 120.400 0.016 0.000 2.142 73 K HA 0.435 4.760 4.320 0.007 0.000 0.250 73 K C -0.470 176.201 176.600 0.118 0.000 1.148 73 K CA 0.094 56.422 56.287 0.069 0.000 1.040 73 K CB 0.476 33.084 32.500 0.181 0.000 1.569 73 K HN 0.596 nan 8.250 nan 0.000 0.361 74 I N 1.932 122.485 120.570 -0.027 0.000 2.404 74 I HA 0.361 4.535 4.170 0.007 0.000 0.293 74 I C -1.216 174.823 176.117 -0.130 0.000 0.992 74 I CA -0.782 60.556 61.300 0.063 0.000 1.149 74 I CB 0.741 38.827 38.000 0.145 0.000 1.315 74 I HN 0.378 nan 8.210 nan 0.000 0.446 75 Y N 4.269 124.616 120.300 0.079 0.000 2.662 75 Y HA 0.706 5.261 4.550 0.009 0.000 0.335 75 Y C 0.283 176.249 175.900 0.110 0.000 1.066 75 Y CA -0.531 57.629 58.100 0.099 0.000 1.116 75 Y CB 2.244 40.779 38.460 0.126 0.000 1.308 75 Y HN 0.489 nan 8.280 nan 0.000 0.502 76 T N -0.514 114.258 114.554 0.364 0.000 2.661 76 T HA 0.515 4.869 4.350 0.007 0.000 0.305 76 T C -1.469 173.489 174.700 0.430 0.000 1.441 76 T CA -0.512 61.795 62.100 0.346 0.000 0.999 76 T CB 0.785 69.778 68.868 0.209 0.000 1.650 76 T HN 0.768 nan 8.240 nan 0.000 0.489 77 S N 0.020 115.968 115.700 0.413 0.000 2.689 77 S HA 0.522 4.997 4.470 0.007 0.000 0.306 77 S C 0.395 175.109 174.600 0.190 0.000 1.104 77 S CA -0.612 57.749 58.200 0.268 0.000 0.973 77 S CB 1.464 64.776 63.200 0.187 0.000 1.121 77 S HN 0.669 nan 8.310 nan 0.000 0.523 78 D N 0.090 120.575 120.400 0.143 0.000 2.178 78 D HA -0.058 4.587 4.640 0.007 0.000 0.201 78 D C 1.375 177.766 176.300 0.152 0.000 0.980 78 D CA 1.122 55.195 54.000 0.122 0.000 0.842 78 D CB -0.246 40.612 40.800 0.096 0.000 0.948 78 D HN 0.552 nan 8.370 nan 0.000 0.472 79 F N 2.093 122.076 119.950 0.055 0.000 2.113 79 F HA -0.125 4.406 4.527 0.007 0.000 0.297 79 F C 1.802 177.656 175.800 0.092 0.000 1.103 79 F CA 1.250 59.285 58.000 0.059 0.000 1.248 79 F CB -0.093 38.935 39.000 0.047 0.000 0.999 79 F HN -0.203 nan 8.300 nan 0.000 0.475 80 D N 0.830 121.230 120.400 -0.001 0.000 2.219 80 D HA -0.169 4.475 4.640 0.007 0.000 0.205 80 D C 2.050 178.330 176.300 -0.032 0.000 0.970 80 D CA 1.390 55.349 54.000 -0.068 0.000 0.851 80 D CB -0.285 40.640 40.800 0.208 0.000 0.943 80 D HN 0.533 nan 8.370 nan 0.000 0.488 81 K N 1.030 121.437 120.400 0.011 0.000 2.283 81 K HA -0.074 4.250 4.320 0.007 0.000 0.202 81 K C 1.803 178.388 176.600 -0.024 0.000 1.048 81 K CA 1.298 57.594 56.287 0.014 0.000 0.948 81 K CB -0.443 32.079 32.500 0.036 0.000 0.742 81 K HN 0.027 nan 8.250 nan 0.000 0.458 82 T N -1.018 113.490 114.554 -0.077 0.000 2.995 82 T HA -0.009 4.345 4.350 0.007 0.000 0.269 82 T C 1.686 176.349 174.700 -0.061 0.000 1.091 82 T CA 0.722 62.778 62.100 -0.073 0.000 1.128 82 T CB -0.100 68.709 68.868 -0.098 0.000 0.891 82 T HN 0.176 nan 8.240 nan 0.000 0.492 83 M N 0.284 119.846 119.600 -0.063 0.000 2.428 83 M HA 0.428 4.912 4.480 0.007 0.000 0.239 83 M C -0.022 176.364 176.300 0.144 0.000 1.121 83 M CA -0.013 55.312 55.300 0.042 0.000 1.019 83 M CB 0.108 32.721 32.600 0.021 0.000 1.485 83 M HN 0.201 nan 8.290 nan 0.000 0.484 84 L N -1.079 120.175 121.223 0.052 0.000 2.469 84 L HA 0.665 5.010 4.340 0.007 0.000 0.253 84 L C 0.671 177.506 176.870 -0.059 0.000 1.143 84 L CA -0.872 53.939 54.840 -0.047 0.000 0.804 84 L CB 0.683 42.705 42.059 -0.062 0.000 1.214 84 L HN 0.069 nan 8.230 nan 0.000 0.476 85 G N -0.630 108.108 108.800 -0.104 0.000 2.714 85 G HA2 0.651 4.615 3.960 0.007 0.000 0.292 85 G HA3 0.651 4.615 3.960 0.007 0.000 0.292 85 G C -2.869 171.984 174.900 -0.078 0.000 1.308 85 G CA -1.050 44.004 45.100 -0.076 0.000 0.964 85 G HN 0.328 nan 8.290 nan 0.000 0.484 86 P HA 0.188 nan 4.420 nan 0.000 0.280 86 P C -0.471 176.789 177.300 -0.067 0.000 1.244 86 P CA -0.104 62.962 63.100 -0.056 0.000 0.784 86 P CB 0.670 32.346 31.700 -0.040 0.000 0.913 87 N N 0.658 119.316 118.700 -0.070 0.000 2.681 87 N HA -0.159 4.585 4.740 0.007 0.000 0.259 87 N C -0.097 175.351 175.510 -0.103 0.000 1.066 87 N CA 0.062 53.066 53.050 -0.077 0.000 0.717 87 N CB -1.267 37.185 38.487 -0.059 0.000 0.885 87 N HN 0.539 nan 8.380 nan 0.000 0.547 88 M N 0.429 119.948 119.600 -0.135 0.000 2.241 88 M HA 0.339 4.823 4.480 0.007 0.000 0.335 88 M C 0.294 176.470 176.300 -0.207 0.000 1.122 88 M CA -0.060 55.133 55.300 -0.178 0.000 1.164 88 M CB 1.006 33.475 32.600 -0.219 0.000 1.459 88 M HN -0.046 nan 8.290 nan 0.000 0.461 89 V N 3.157 122.948 119.914 -0.205 0.000 2.638 89 V HA 0.439 4.563 4.120 0.007 0.000 0.306 89 V C -0.853 175.110 176.094 -0.218 0.000 1.052 89 V CA -0.728 61.449 62.300 -0.205 0.000 0.885 89 V CB 1.950 33.700 31.823 -0.121 0.000 0.999 89 V HN 0.835 nan 8.190 nan 0.000 0.424 90 M N 4.618 124.053 119.600 -0.275 0.000 2.205 90 M HA 0.637 5.121 4.480 0.007 0.000 0.344 90 M C -0.984 175.315 176.300 -0.002 0.000 1.085 90 M CA 0.122 55.327 55.300 -0.158 0.000 1.001 90 M CB 1.140 33.609 32.600 -0.219 0.000 1.626 90 M HN 0.768 nan 8.290 nan 0.000 0.442 91 D N 2.562 122.981 120.400 0.032 0.000 2.493 91 D HA 0.479 5.124 4.640 0.007 0.000 0.239 91 D C -2.150 174.223 176.300 0.122 0.000 1.049 91 D CA -0.049 53.994 54.000 0.073 0.000 1.008 91 D CB 1.317 42.125 40.800 0.014 0.000 1.398 91 D HN 0.545 nan 8.370 nan 0.000 0.513 92 Y N 1.598 121.883 120.300 -0.024 0.000 2.361 92 Y HA 0.510 5.065 4.550 0.008 0.000 0.328 92 Y C -1.435 174.420 175.900 -0.076 0.000 1.044 92 Y CA -0.535 57.511 58.100 -0.091 0.000 1.085 92 Y CB 0.890 39.278 38.460 -0.120 0.000 1.194 92 Y HN 0.612 nan 8.280 nan 0.000 0.438 93 N N 2.496 120.804 118.700 -0.653 0.000 3.265 93 N HA 0.518 5.263 4.740 0.007 0.000 0.235 93 N C -0.616 174.627 175.510 -0.444 0.000 1.343 93 N CA -0.574 52.224 53.050 -0.421 0.000 0.904 93 N CB 1.184 39.566 38.487 -0.174 0.000 1.492 93 N HN 1.107 nan 8.380 nan 0.000 0.504 94 A N -0.100 122.547 122.820 -0.289 0.000 2.860 94 A HA 0.230 4.554 4.320 0.007 0.000 0.267 94 A C 1.545 178.967 177.584 -0.270 0.000 1.421 94 A CA 1.645 53.555 52.037 -0.212 0.000 0.831 94 A CB -2.391 16.512 19.000 -0.162 0.000 1.041 94 A HN 2.679 nan 8.150 nan 0.000 0.623 95 G N -2.304 106.247 108.800 -0.414 0.000 2.168 95 G HA2 0.119 4.083 3.960 0.007 0.000 0.257 95 G HA3 0.119 4.083 3.960 0.007 0.000 0.257 95 G C 0.480 175.119 174.900 -0.435 0.000 0.997 95 G CA 1.477 46.374 45.100 -0.338 0.000 0.708 95 G HN 2.791 nan 8.290 nan 0.000 0.520 96 S N -1.293 113.958 115.700 -0.749 0.000 2.564 96 S HA 0.772 5.247 4.470 0.007 0.000 0.274 96 S C -0.425 173.948 174.600 -0.379 0.000 1.124 96 S CA -1.120 56.845 58.200 -0.392 0.000 0.869 96 S CB 2.451 65.548 63.200 -0.171 0.000 1.105 96 S HN 0.586 nan 8.310 nan 0.000 0.472 97 L N 2.808 124.017 121.223 -0.023 0.000 2.349 97 L HA 0.556 4.900 4.340 0.007 0.000 0.275 97 L C 0.243 177.133 176.870 0.033 0.000 1.115 97 L CA -0.137 54.764 54.840 0.101 0.000 0.820 97 L CB 1.423 43.595 42.059 0.188 0.000 1.135 97 L HN 1.006 nan 8.230 nan 0.000 0.445 98 S N 4.094 119.803 115.700 0.015 0.000 2.538 98 S HA 0.670 5.145 4.470 0.007 0.000 0.288 98 S C -0.999 173.581 174.600 -0.033 0.000 1.108 98 S CA -0.871 57.323 58.200 -0.009 0.000 0.971 98 S CB 2.186 65.363 63.200 -0.037 0.000 1.041 98 S HN 0.410 nan 8.310 nan 0.000 0.483 99 L N 2.893 124.077 121.223 -0.064 0.000 2.329 99 L HA 0.878 5.223 4.340 0.007 0.000 0.279 99 L C -0.335 176.443 176.870 -0.152 0.000 1.014 99 L CA 0.323 55.074 54.840 -0.149 0.000 0.814 99 L CB 1.863 43.768 42.059 -0.258 0.000 1.257 99 L HN 1.127 nan 8.230 nan 0.000 0.424 100 S N 2.062 117.667 115.700 -0.158 0.000 2.671 100 S HA 0.981 5.455 4.470 0.007 0.000 0.277 100 S C -0.718 173.800 174.600 -0.137 0.000 1.165 100 S CA -0.049 58.075 58.200 -0.126 0.000 0.822 100 S CB 1.507 64.656 63.200 -0.083 0.000 1.150 100 S HN 1.018 nan 8.310 nan 0.000 0.479 101 S N -0.650 114.988 115.700 -0.105 0.000 2.880 101 S HA 0.525 4.999 4.470 0.007 0.000 0.308 101 S C -0.544 174.017 174.600 -0.066 0.000 1.195 101 S CA -0.610 57.533 58.200 -0.095 0.000 0.866 101 S CB 0.378 63.518 63.200 -0.100 0.000 1.254 101 S HN 0.548 nan 8.310 nan 0.000 0.571 102 D N 0.920 121.287 120.400 -0.056 0.000 2.264 102 D HA -0.002 4.643 4.640 0.007 0.000 0.208 102 D C 1.200 177.480 176.300 -0.033 0.000 0.966 102 D CA 1.060 55.036 54.000 -0.041 0.000 0.864 102 D CB -0.091 40.687 40.800 -0.036 0.000 0.933 102 D HN 0.683 nan 8.370 nan 0.000 0.499 103 E N 0.176 120.356 120.200 -0.035 0.000 2.478 103 E HA 0.318 4.672 4.350 0.007 0.000 0.194 103 E C 1.201 177.789 176.600 -0.021 0.000 1.045 103 E CA 0.171 56.556 56.400 -0.024 0.000 0.868 103 E CB 0.696 30.383 29.700 -0.021 0.000 0.885 103 E HN 0.176 nan 8.360 nan 0.000 0.505 104 G N 1.230 110.013 108.800 -0.029 0.000 2.316 104 G HA2 -0.100 3.864 3.960 0.007 0.000 0.349 104 G HA3 -0.100 3.864 3.960 0.007 0.000 0.349 104 G C -1.581 173.301 174.900 -0.031 0.000 1.274 104 G CA -0.855 44.230 45.100 -0.024 0.000 1.018 104 G HN 0.060 nan 8.290 nan 0.000 0.486 105 L N 0.744 121.956 121.223 -0.019 0.000 2.410 105 L HA 0.639 4.983 4.340 0.007 0.000 0.273 105 L C 1.223 178.094 176.870 0.003 0.000 1.144 105 L CA 0.149 54.978 54.840 -0.017 0.000 0.863 105 L CB 0.658 42.715 42.059 -0.004 0.000 1.140 105 L HN 0.589 nan 8.230 nan 0.000 0.463 106 L N 2.672 123.883 121.223 -0.019 0.000 2.286 106 L HA 0.314 4.658 4.340 0.007 0.000 0.203 106 L C -0.164 176.807 176.870 0.167 0.000 1.068 106 L CA 0.378 55.233 54.840 0.026 0.000 0.811 106 L CB 0.162 42.090 42.059 -0.219 0.000 0.989 106 L HN 0.675 nan 8.230 nan 0.000 0.467 107 D N -1.590 118.871 120.400 0.102 0.000 2.804 107 D HA 0.191 4.835 4.640 0.007 0.000 0.209 107 D C 0.281 176.641 176.300 0.099 0.000 1.314 107 D CA -0.046 54.066 54.000 0.186 0.000 0.894 107 D CB 1.690 42.706 40.800 0.359 0.000 1.615 107 D HN 0.010 nan 8.370 nan 0.000 0.571 108 G N 1.313 110.164 108.800 0.085 0.000 2.813 108 G HA2 0.134 4.099 3.960 0.007 0.000 0.209 108 G HA3 0.134 4.099 3.960 0.007 0.000 0.209 108 G C 0.309 175.233 174.900 0.040 0.000 1.150 108 G CA 0.321 45.443 45.100 0.037 0.000 0.785 108 G HN 0.486 nan 8.290 nan 0.000 0.535 109 S N 0.105 115.869 115.700 0.105 0.000 2.317 109 S HA 0.476 4.950 4.470 0.007 0.000 0.144 109 S C -0.598 174.139 174.600 0.228 0.000 1.660 109 S CA -0.619 57.651 58.200 0.117 0.000 1.273 109 S CB 1.017 64.268 63.200 0.086 0.000 1.330 109 S HN -0.040 nan 8.310 nan 0.000 0.395 110 V N 2.791 122.810 119.914 0.175 0.000 2.572 110 V HA 0.231 4.355 4.120 0.007 0.000 0.291 110 V C 0.209 176.419 176.094 0.193 0.000 1.039 110 V CA -0.108 62.290 62.300 0.165 0.000 1.055 110 V CB 0.367 32.257 31.823 0.112 0.000 0.969 110 V HN 0.689 nan 8.190 nan 0.000 0.482 111 D N 4.071 124.592 120.400 0.202 0.000 2.294 111 D HA 0.543 5.187 4.640 0.007 0.000 0.250 111 D C -0.259 176.148 176.300 0.179 0.000 1.058 111 D CA -0.139 53.986 54.000 0.208 0.000 0.950 111 D CB 2.250 43.194 40.800 0.241 0.000 1.158 111 D HN 0.308 nan 8.370 nan 0.000 0.453 112 I N 0.326 121.013 120.570 0.195 0.000 2.465 112 I HA 0.467 4.641 4.170 0.007 0.000 0.291 112 I C 0.349 176.571 176.117 0.175 0.000 1.014 112 I CA -0.549 60.872 61.300 0.201 0.000 1.093 112 I CB 2.171 40.318 38.000 0.245 0.000 1.267 112 I HN 0.260 nan 8.210 nan 0.000 0.431 113 G N 3.784 112.659 108.800 0.124 0.000 2.662 113 G HA2 0.206 4.170 3.960 0.007 0.000 0.302 113 G HA3 0.206 4.170 3.960 0.007 0.000 0.302 113 G C -1.195 173.581 174.900 -0.206 0.000 1.389 113 G CA -0.539 44.575 45.100 0.024 0.000 0.998 113 G HN 0.526 nan 8.290 nan 0.000 0.502 114 N N 1.542 120.062 118.700 -0.299 0.000 2.399 114 N HA 0.129 4.873 4.740 0.007 0.000 0.259 114 N C 1.600 176.717 175.510 -0.655 0.000 1.160 114 N CA 0.405 52.921 53.050 -0.889 0.000 0.946 114 N CB 1.294 39.527 38.487 -0.424 0.000 1.156 114 N HN 0.503 nan 8.380 nan 0.000 0.489 115 G N 3.492 111.815 108.800 -0.794 0.000 2.476 115 G HA2 -0.299 3.665 3.960 0.007 0.000 0.218 115 G HA3 -0.299 3.665 3.960 0.007 0.000 0.218 115 G C 1.352 176.155 174.900 -0.160 0.000 1.164 115 G CA 1.149 45.972 45.100 -0.461 0.000 0.768 115 G HN 0.708 nan 8.290 nan 0.000 0.560 116 A N 1.180 123.832 122.820 -0.280 0.000 1.883 116 A HA 0.199 4.524 4.320 0.007 0.000 0.217 116 A C 2.861 180.386 177.584 -0.098 0.000 1.186 116 A CA 2.537 54.492 52.037 -0.137 0.000 0.624 116 A CB -0.927 17.976 19.000 -0.161 0.000 0.822 116 A HN 0.926 nan 8.150 nan 0.000 0.444 117 A N -0.331 122.398 122.820 -0.151 0.000 1.908 117 A HA -0.084 4.240 4.320 0.007 0.000 0.218 117 A C 2.201 179.764 177.584 -0.036 0.000 1.181 117 A CA 1.579 53.569 52.037 -0.079 0.000 0.627 117 A CB -0.656 18.297 19.000 -0.079 0.000 0.818 117 A HN 0.485 nan 8.150 nan 0.000 0.445 118 L N -0.566 120.642 121.223 -0.026 0.000 1.989 118 L HA -0.232 4.112 4.340 0.007 0.000 0.211 118 L C 2.644 179.531 176.870 0.029 0.000 1.071 118 L CA 1.513 56.372 54.840 0.032 0.000 0.749 118 L CB -0.607 41.519 42.059 0.113 0.000 0.890 118 L HN 0.409 nan 8.230 nan 0.000 0.431 119 L N -0.415 120.832 121.223 0.039 0.000 2.046 119 L HA -0.260 4.085 4.340 0.007 0.000 0.208 119 L C 2.677 179.541 176.870 -0.010 0.000 1.077 119 L CA 1.437 56.276 54.840 -0.000 0.000 0.747 119 L CB -0.664 41.400 42.059 0.009 0.000 0.896 119 L HN 0.288 nan 8.230 nan 0.000 0.432 120 K N 0.586 120.981 120.400 -0.008 0.000 2.009 120 K HA -0.219 4.105 4.320 0.007 0.000 0.210 120 K C 2.182 178.778 176.600 -0.007 0.000 1.049 120 K CA 1.629 57.911 56.287 -0.010 0.000 0.929 120 K CB -0.143 32.350 32.500 -0.012 0.000 0.714 120 K HN 0.267 nan 8.250 nan 0.000 0.440 121 A N 1.237 124.054 122.820 -0.004 0.000 1.902 121 A HA -0.189 4.135 4.320 0.007 0.000 0.217 121 A C 1.837 179.419 177.584 -0.004 0.000 1.181 121 A CA 1.833 53.869 52.037 -0.001 0.000 0.623 121 A CB -0.746 18.256 19.000 0.004 0.000 0.818 121 A HN 0.399 nan 8.150 nan 0.000 0.443 122 N N -0.029 118.666 118.700 -0.007 0.000 2.061 122 N HA -0.190 4.555 4.740 0.007 0.000 0.193 122 N C 1.704 177.204 175.510 -0.017 0.000 1.030 122 N CA 1.828 54.869 53.050 -0.015 0.000 0.856 122 N CB -0.329 38.141 38.487 -0.027 0.000 1.023 122 N HN 0.671 nan 8.380 nan 0.000 0.424 123 K N 0.398 120.787 120.400 -0.018 0.000 2.026 123 K HA -0.061 4.264 4.320 0.007 0.000 0.208 123 K C 1.334 177.927 176.600 -0.012 0.000 1.048 123 K CA 1.151 57.428 56.287 -0.017 0.000 0.929 123 K CB 0.011 32.501 32.500 -0.016 0.000 0.713 123 K HN 0.129 nan 8.250 nan 0.000 0.439 124 N N 0.861 119.556 118.700 -0.008 0.000 2.142 124 N HA -0.158 4.587 4.740 0.007 0.000 0.186 124 N C 1.753 177.260 175.510 -0.005 0.000 1.023 124 N CA 1.063 54.109 53.050 -0.006 0.000 0.852 124 N CB -0.524 37.962 38.487 -0.003 0.000 0.998 124 N HN 0.069 nan 8.380 nan 0.000 0.424 125 V N 1.235 121.146 119.914 -0.005 0.000 2.688 125 V HA -0.175 3.950 4.120 0.007 0.000 0.256 125 V C 1.061 177.152 176.094 -0.006 0.000 1.084 125 V CA 1.344 63.641 62.300 -0.004 0.000 1.103 125 V CB -0.132 31.689 31.823 -0.003 0.000 0.688 125 V HN 0.327 nan 8.190 nan 0.000 0.480 126 Q N 0.000 119.795 119.800 -0.009 0.000 2.315 126 Q HA 0.000 4.344 4.340 0.007 0.000 0.214 126 Q CA 0.000 55.797 55.803 -0.011 0.000 1.022 126 Q CB 0.000 28.729 28.738 -0.015 0.000 1.108 126 Q HN 0.000 nan 8.270 nan 0.000 0.481