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 3l71_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K 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 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.909 174.900 0.014 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 R N 0.682 121.191 120.500 0.014 0.000 2.767 11 R HA 0.365 4.705 4.340 0.000 0.000 0.377 11 R C 1.354 177.663 176.300 0.016 0.000 1.151 11 R CA -0.297 55.815 56.100 0.020 0.000 1.046 11 R CB 0.575 30.887 30.300 0.021 0.000 1.404 11 R HN 0.280 nan 8.270 nan 0.000 0.580 12 L N 0.451 121.681 121.223 0.012 0.000 2.007 12 L HA -0.090 4.250 4.340 0.000 0.000 0.205 12 L C 1.887 178.767 176.870 0.017 0.000 1.073 12 L CA 1.854 56.697 54.840 0.006 0.000 0.744 12 L CB -0.103 41.956 42.059 -0.001 0.000 0.898 12 L HN 0.224 nan 8.230 nan 0.000 0.435 13 M N -0.686 118.930 119.600 0.026 0.000 2.144 13 M HA -0.251 4.229 4.480 0.000 0.000 0.260 13 M C 1.988 178.324 176.300 0.059 0.000 1.067 13 M CA 1.803 57.129 55.300 0.043 0.000 1.095 13 M CB -1.426 31.201 32.600 0.045 0.000 1.365 13 M HN 0.398 nan 8.290 nan 0.000 0.406 14 D N -0.272 120.159 120.400 0.051 0.000 2.183 14 D HA -0.078 4.562 4.640 0.000 0.000 0.203 14 D C 2.100 178.400 176.300 0.000 0.000 0.969 14 D CA 0.948 54.977 54.000 0.049 0.000 0.842 14 D CB 0.214 41.049 40.800 0.058 0.000 0.957 14 D HN 0.262 nan 8.370 nan 0.000 0.484 15 R N -0.275 120.233 120.500 0.015 0.000 2.073 15 R HA 0.026 4.366 4.340 0.000 0.000 0.229 15 R C 2.399 178.743 176.300 0.074 0.000 1.120 15 R CA 0.827 56.937 56.100 0.017 0.000 0.967 15 R CB -0.177 30.128 30.300 0.008 0.000 0.862 15 R HN 0.304 nan 8.270 nan 0.000 0.436 16 I N 0.505 121.127 120.570 0.087 0.000 2.142 16 I HA -0.286 3.884 4.170 0.000 0.000 0.240 16 I C 2.564 178.867 176.117 0.311 0.000 1.078 16 I CA 1.358 62.770 61.300 0.187 0.000 1.343 16 I CB -0.278 37.791 38.000 0.115 0.000 1.046 16 I HN 0.136 nan 8.210 nan 0.000 0.405 17 R N 0.864 121.471 120.500 0.178 0.000 2.103 17 R HA -0.245 4.095 4.340 0.000 0.000 0.234 17 R C 2.367 178.689 176.300 0.037 0.000 1.132 17 R CA 1.716 57.930 56.100 0.189 0.000 0.925 17 R CB -0.601 29.814 30.300 0.193 0.000 0.842 17 R HN 0.296 nan 8.270 nan 0.000 0.430 18 K N 0.016 120.175 120.400 -0.401 0.000 2.160 18 K HA -0.231 4.089 4.320 0.000 0.000 0.206 18 K C 1.950 178.459 176.600 -0.151 0.000 1.047 18 K CA 1.747 57.548 56.287 -0.809 0.000 0.930 18 K CB -0.217 31.806 32.500 -0.796 0.000 0.720 18 K HN 0.265 nan 8.250 nan 0.000 0.450 19 W N 0.279 121.523 121.300 -0.093 0.000 2.407 19 W HA -0.230 4.430 4.660 0.000 0.000 0.305 19 W C 1.914 178.462 176.519 0.047 0.000 1.196 19 W CA 1.501 58.842 57.345 -0.006 0.000 1.311 19 W CB -0.705 28.763 29.460 0.014 0.000 1.135 19 W HN 0.128 nan 8.180 nan 0.000 0.514 20 Y N -0.065 120.118 120.300 -0.195 0.000 2.181 20 Y HA -0.322 4.228 4.550 0.000 0.000 0.288 20 Y C 2.538 178.231 175.900 -0.346 0.000 1.146 20 Y CA 2.492 60.308 58.100 -0.474 0.000 1.164 20 Y CB -1.455 37.021 38.460 0.027 0.000 0.982 20 Y HN 0.178 nan 8.280 nan 0.000 0.515 21 Y N 1.211 121.425 120.300 -0.144 0.000 2.151 21 Y HA -0.344 4.206 4.550 0.000 0.000 0.284 21 Y C 2.145 177.789 175.900 -0.427 0.000 1.166 21 Y CA 2.396 60.396 58.100 -0.167 0.000 1.163 21 Y CB -0.549 37.994 38.460 0.138 0.000 0.974 21 Y HN 0.201 nan 8.280 nan 0.000 0.511 22 N N -0.178 118.353 118.700 -0.282 0.000 2.376 22 N HA -0.041 4.699 4.740 0.000 0.000 0.177 22 N C 1.857 177.041 175.510 -0.544 0.000 1.024 22 N CA 0.951 53.792 53.050 -0.349 0.000 0.893 22 N CB -0.269 38.130 38.487 -0.147 0.000 0.980 22 N HN 0.490 nan 8.380 nan 0.000 0.439 23 A N 1.297 123.648 122.820 -0.782 0.000 1.897 23 A HA 0.116 4.436 4.320 0.000 0.000 0.215 23 A C 2.402 179.561 177.584 -0.709 0.000 1.181 23 A CA 1.477 53.021 52.037 -0.821 0.000 0.620 23 A CB -0.601 17.607 19.000 -1.321 0.000 0.821 23 A HN 0.262 nan 8.150 nan 0.000 0.443 24 A N -1.379 120.923 122.820 -0.863 0.000 1.873 24 A HA 0.225 4.545 4.320 0.000 0.000 0.218 24 A C 2.311 179.597 177.584 -0.497 0.000 1.193 24 A CA 2.330 53.966 52.037 -0.667 0.000 0.629 24 A CB -1.264 17.364 19.000 -0.621 0.000 0.826 24 A HN 2.006 nan 8.150 nan 0.000 0.447 25 G N -2.215 106.174 108.800 -0.684 0.000 2.157 25 G HA2 -0.307 3.653 3.960 0.000 0.000 0.248 25 G HA3 -0.307 3.653 3.960 0.000 0.000 0.248 25 G C 0.606 175.258 174.900 -0.414 0.000 0.979 25 G CA 0.825 45.589 45.100 -0.560 0.000 0.650 25 G HN 1.224 nan 8.290 nan 0.000 0.529 26 F N 1.728 121.512 119.950 -0.277 0.000 2.407 26 F HA 0.069 4.596 4.527 0.000 0.000 0.299 26 F C 1.993 177.725 175.800 -0.112 0.000 1.097 26 F CA 0.806 58.739 58.000 -0.113 0.000 1.422 26 F CB -0.711 38.203 39.000 -0.144 0.000 1.067 26 F HN 0.234 nan 8.300 nan 0.000 0.539 27 N N 1.971 120.388 118.700 -0.472 0.000 2.453 27 N HA -0.201 4.539 4.740 0.000 0.000 0.183 27 N C 1.109 176.430 175.510 -0.317 0.000 1.041 27 N CA 1.108 54.016 53.050 -0.236 0.000 0.900 27 N CB -0.612 37.702 38.487 -0.287 0.000 0.961 27 N HN 0.450 nan 8.380 nan 0.000 0.443 28 K N -0.660 119.350 120.400 -0.649 0.000 2.439 28 K HA -0.029 4.291 4.320 0.000 0.000 0.197 28 K C 0.602 176.827 176.600 -0.625 0.000 1.041 28 K CA 0.650 56.255 56.287 -1.136 0.000 0.970 28 K CB -0.077 31.633 32.500 -1.317 0.000 0.773 28 K HN 0.277 nan 8.250 nan 0.000 0.479 29 Y N -0.450 119.720 120.300 -0.217 0.000 2.462 29 Y HA 0.144 4.694 4.550 0.000 0.000 0.261 29 Y C 1.372 177.252 175.900 -0.033 0.000 1.146 29 Y CA 0.269 58.310 58.100 -0.098 0.000 1.283 29 Y CB 1.106 39.516 38.460 -0.082 0.000 1.090 29 Y HN 0.178 nan 8.280 nan 0.000 0.526 30 G N 0.760 109.633 108.800 0.122 0.000 2.136 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.242 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.242 30 G C -0.197 174.799 174.900 0.161 0.000 0.989 30 G CA -0.116 45.071 45.100 0.144 0.000 0.682 30 G HN 0.216 nan 8.290 nan 0.000 0.522 31 L N 0.731 122.078 121.223 0.206 0.000 2.357 31 L HA 0.656 4.996 4.340 0.000 0.000 0.273 31 L C 1.108 178.154 176.870 0.294 0.000 1.080 31 L CA -1.099 53.852 54.840 0.186 0.000 0.803 31 L CB 1.039 43.163 42.059 0.108 0.000 1.174 31 L HN 0.039 nan 8.230 nan 0.000 0.443 32 M N 1.555 121.282 119.600 0.212 0.000 2.291 32 M HA 0.241 4.721 4.480 0.000 0.000 0.324 32 M C 1.193 177.508 176.300 0.024 0.000 1.148 32 M CA -0.089 55.365 55.300 0.257 0.000 1.104 32 M CB 1.064 33.837 32.600 0.288 0.000 1.483 32 M HN 0.618 nan 8.290 nan 0.000 0.467 33 R N 0.889 121.438 120.500 0.082 0.000 2.096 33 R HA -0.206 4.134 4.340 0.000 0.000 0.240 33 R C 0.803 176.900 176.300 -0.338 0.000 1.139 33 R CA 2.386 58.308 56.100 -0.296 0.000 0.952 33 R CB -0.053 30.314 30.300 0.111 0.000 0.854 33 R HN 0.641 nan 8.270 nan 0.000 0.436 34 D N 0.453 120.706 120.400 -0.245 0.000 2.309 34 D HA -0.121 4.519 4.640 0.000 0.000 0.212 34 D C 1.168 177.357 176.300 -0.184 0.000 0.968 34 D CA 1.018 54.819 54.000 -0.331 0.000 0.882 34 D CB -0.262 40.074 40.800 -0.773 0.000 0.918 34 D HN 0.304 nan 8.370 nan 0.000 0.503 35 D N -0.827 119.528 120.400 -0.075 0.000 2.224 35 D HA -0.082 4.558 4.640 0.000 0.000 0.205 35 D C 1.968 178.188 176.300 -0.133 0.000 0.965 35 D CA 1.123 55.115 54.000 -0.012 0.000 0.852 35 D CB -0.337 40.467 40.800 0.007 0.000 0.947 35 D HN 0.330 nan 8.370 nan 0.000 0.494 36 T N -1.775 112.622 114.554 -0.263 0.000 3.129 36 T HA 0.126 4.476 4.350 0.000 0.000 0.251 36 T C 1.052 175.655 174.700 -0.161 0.000 1.117 36 T CA -0.243 61.694 62.100 -0.270 0.000 1.034 36 T CB -0.255 68.324 68.868 -0.482 0.000 0.968 36 T HN -0.023 nan 8.240 nan 0.000 0.526 37 L N 2.258 123.405 121.223 -0.127 0.000 2.456 37 L HA 0.248 4.588 4.340 0.000 0.000 0.272 37 L C 0.430 177.301 176.870 0.002 0.000 1.189 37 L CA -0.977 53.828 54.840 -0.058 0.000 0.846 37 L CB 0.159 42.173 42.059 -0.075 0.000 1.111 37 L HN 0.292 nan 8.230 nan 0.000 0.475 38 Y N 2.987 123.248 120.300 -0.065 0.000 2.465 38 Y HA 0.010 4.560 4.550 0.000 0.000 0.331 38 Y C 0.404 176.282 175.900 -0.036 0.000 1.102 38 Y CA -0.719 57.351 58.100 -0.049 0.000 1.358 38 Y CB 0.306 38.744 38.460 -0.038 0.000 1.213 38 Y HN 0.508 nan 8.280 nan 0.000 0.525 39 E N 5.958 125.783 120.200 -0.627 0.000 1.999 39 E HA 0.013 4.363 4.350 0.000 0.000 0.296 39 E C -0.309 175.830 176.600 -0.768 0.000 1.187 39 E CA -0.288 55.782 56.400 -0.549 0.000 1.229 39 E CB -0.303 29.223 29.700 -0.290 0.000 1.131 39 E HN 0.677 nan 8.360 nan 0.000 0.478 40 D N 0.396 120.388 120.400 -0.680 0.000 2.403 40 D HA -0.029 4.611 4.640 0.000 0.000 0.278 40 D C 0.684 176.867 176.300 -0.195 0.000 1.230 40 D CA -0.357 53.399 54.000 -0.407 0.000 1.062 40 D CB 0.470 41.178 40.800 -0.153 0.000 1.119 40 D HN -0.120 nan 8.370 nan 0.000 0.557 41 D N -0.939 119.405 120.400 -0.094 0.000 2.117 41 D HA -0.113 4.527 4.640 0.000 0.000 0.198 41 D C 1.457 177.731 176.300 -0.044 0.000 0.982 41 D CA 1.065 55.032 54.000 -0.055 0.000 0.828 41 D CB -0.273 40.513 40.800 -0.023 0.000 0.967 41 D HN 0.354 nan 8.370 nan 0.000 0.464 42 D N 0.137 120.516 120.400 -0.035 0.000 2.097 42 D HA -0.092 4.548 4.640 0.000 0.000 0.197 42 D C 2.324 178.610 176.300 -0.024 0.000 0.984 42 D CA 0.426 54.416 54.000 -0.017 0.000 0.826 42 D CB -0.418 40.378 40.800 -0.006 0.000 0.973 42 D HN 0.038 nan 8.370 nan 0.000 0.460 43 V N 1.460 121.341 119.914 -0.054 0.000 2.392 43 V HA -0.235 3.885 4.120 0.000 0.000 0.249 43 V C 2.356 178.420 176.094 -0.049 0.000 1.059 43 V CA 1.483 63.748 62.300 -0.058 0.000 1.051 43 V CB -0.334 31.426 31.823 -0.105 0.000 0.658 43 V HN 0.209 nan 8.190 nan 0.000 0.455 44 K N -0.245 120.116 120.400 -0.064 0.000 2.057 44 K HA -0.225 4.095 4.320 0.000 0.000 0.207 44 K C 2.199 178.791 176.600 -0.014 0.000 1.049 44 K CA 1.623 57.885 56.287 -0.042 0.000 0.931 44 K CB -0.161 32.306 32.500 -0.055 0.000 0.714 44 K HN 0.421 nan 8.250 nan 0.000 0.440 45 E N 1.339 121.532 120.200 -0.011 0.000 2.031 45 E HA -0.146 4.204 4.350 0.000 0.000 0.193 45 E C 1.819 178.432 176.600 0.020 0.000 0.994 45 E CA 1.628 58.031 56.400 0.004 0.000 0.800 45 E CB -0.284 29.422 29.700 0.009 0.000 0.752 45 E HN 0.235 nan 8.360 nan 0.000 0.447 46 A N 0.803 123.641 122.820 0.030 0.000 1.903 46 A HA -0.226 4.094 4.320 0.000 0.000 0.219 46 A C 2.398 179.974 177.584 -0.014 0.000 1.191 46 A CA 1.912 53.980 52.037 0.052 0.000 0.638 46 A CB -1.038 17.995 19.000 0.055 0.000 0.823 46 A HN 0.381 nan 8.150 nan 0.000 0.451 47 L N -1.105 120.120 121.223 0.004 0.000 2.131 47 L HA -0.206 4.134 4.340 0.000 0.000 0.210 47 L C 2.453 179.342 176.870 0.031 0.000 1.092 47 L CA 1.721 56.587 54.840 0.043 0.000 0.759 47 L CB -0.406 41.712 42.059 0.098 0.000 0.903 47 L HN 0.394 nan 8.230 nan 0.000 0.435 48 K N -0.132 120.264 120.400 -0.007 0.000 2.283 48 K HA -0.096 4.224 4.320 0.000 0.000 0.202 48 K C 2.033 178.597 176.600 -0.060 0.000 1.048 48 K CA 0.847 57.101 56.287 -0.054 0.000 0.948 48 K CB -0.011 32.466 32.500 -0.039 0.000 0.742 48 K HN 0.316 nan 8.250 nan 0.000 0.458 49 R N 0.467 120.947 120.500 -0.033 0.000 2.246 49 R HA 0.138 4.478 4.340 0.000 0.000 0.199 49 R C 0.401 176.647 176.300 -0.091 0.000 0.984 49 R CA -0.049 56.064 56.100 0.023 0.000 1.015 49 R CB -0.051 30.380 30.300 0.218 0.000 0.930 49 R HN 0.076 nan 8.270 nan 0.000 0.475 50 L N 2.810 123.865 121.223 -0.278 0.000 2.514 50 L HA 0.060 4.400 4.340 0.000 0.000 0.280 50 L C -1.968 174.850 176.870 -0.086 0.000 1.223 50 L CA -1.568 53.078 54.840 -0.323 0.000 0.864 50 L CB 0.103 42.065 42.059 -0.162 0.000 1.118 50 L HN -0.208 nan 8.230 nan 0.000 0.494 51 P HA -0.012 nan 4.420 nan 0.000 0.269 51 P C 0.368 177.679 177.300 0.017 0.000 1.209 51 P CA -0.216 62.898 63.100 0.023 0.000 0.776 51 P CB 0.685 32.421 31.700 0.060 0.000 0.876 52 E N 2.620 122.822 120.200 0.004 0.000 2.065 52 E HA -0.339 4.011 4.350 0.000 0.000 0.201 52 E C 1.282 177.917 176.600 0.058 0.000 1.016 52 E CA 2.440 58.851 56.400 0.018 0.000 0.818 52 E CB -0.421 29.275 29.700 -0.006 0.000 0.749 52 E HN 0.559 nan 8.360 nan 0.000 0.453 53 D N 0.671 121.086 120.400 0.026 0.000 2.123 53 D HA -0.233 4.407 4.640 0.000 0.000 0.196 53 D C 2.173 178.465 176.300 -0.014 0.000 0.992 53 D CA 1.486 55.492 54.000 0.010 0.000 0.833 53 D CB -0.751 40.050 40.800 0.001 0.000 0.954 53 D HN 0.411 nan 8.370 nan 0.000 0.455 54 L N -1.108 120.098 121.223 -0.027 0.000 2.046 54 L HA -0.172 4.168 4.340 0.000 0.000 0.208 54 L C 2.689 179.454 176.870 -0.175 0.000 1.077 54 L CA 1.411 56.177 54.840 -0.124 0.000 0.747 54 L CB -0.665 41.326 42.059 -0.115 0.000 0.896 54 L HN 0.046 nan 8.230 nan 0.000 0.432 55 Y N 1.383 121.579 120.300 -0.174 0.000 2.145 55 Y HA -0.262 4.288 4.550 0.000 0.000 0.286 55 Y C 2.559 178.396 175.900 -0.105 0.000 1.145 55 Y CA 1.776 59.788 58.100 -0.147 0.000 1.148 55 Y CB -0.135 38.263 38.460 -0.103 0.000 0.981 55 Y HN 0.227 nan 8.280 nan 0.000 0.507 56 N N 0.395 119.133 118.700 0.062 0.000 2.244 56 N HA -0.139 4.601 4.740 0.000 0.000 0.183 56 N C 1.603 177.087 175.510 -0.044 0.000 1.016 56 N CA 1.523 54.584 53.050 0.018 0.000 0.866 56 N CB -0.221 38.302 38.487 0.060 0.000 0.980 56 N HN 0.584 nan 8.380 nan 0.000 0.430 57 E N 0.664 120.818 120.200 -0.076 0.000 2.072 57 E HA -0.083 4.267 4.350 0.000 0.000 0.191 57 E C 2.054 178.603 176.600 -0.084 0.000 0.985 57 E CA 0.515 56.885 56.400 -0.049 0.000 0.801 57 E CB 0.030 29.678 29.700 -0.086 0.000 0.750 57 E HN 0.232 nan 8.360 nan 0.000 0.452 58 R N 0.505 120.851 120.500 -0.256 0.000 2.091 58 R HA -0.191 4.149 4.340 0.000 0.000 0.238 58 R C 2.288 178.458 176.300 -0.217 0.000 1.136 58 R CA 1.590 57.512 56.100 -0.296 0.000 0.959 58 R CB -0.141 29.889 30.300 -0.450 0.000 0.856 58 R HN 0.135 nan 8.270 nan 0.000 0.437 59 M N -0.202 119.239 119.600 -0.265 0.000 2.117 59 M HA -0.144 4.336 4.480 0.000 0.000 0.262 59 M C 1.785 178.055 176.300 -0.050 0.000 1.065 59 M CA 1.619 56.799 55.300 -0.199 0.000 1.114 59 M CB -0.415 32.060 32.600 -0.208 0.000 1.361 59 M HN 0.238 nan 8.290 nan 0.000 0.408 60 F N 0.436 120.316 119.950 -0.117 0.000 2.113 60 F HA -0.128 4.399 4.527 0.000 0.000 0.297 60 F C 2.199 177.969 175.800 -0.049 0.000 1.103 60 F CA 1.721 59.682 58.000 -0.066 0.000 1.248 60 F CB -0.447 38.524 39.000 -0.049 0.000 0.999 60 F HN 0.047 nan 8.300 nan 0.000 0.475 61 R N 0.361 120.797 120.500 -0.106 0.000 2.103 61 R HA -0.198 4.142 4.340 0.000 0.000 0.242 61 R C 2.321 178.498 176.300 -0.205 0.000 1.142 61 R CA 2.170 58.170 56.100 -0.167 0.000 0.960 61 R CB -0.720 29.565 30.300 -0.026 0.000 0.858 61 R HN 0.388 nan 8.270 nan 0.000 0.439 62 I N 0.588 121.058 120.570 -0.166 0.000 2.202 62 I HA -0.275 3.895 4.170 0.000 0.000 0.242 62 I C 2.633 178.644 176.117 -0.177 0.000 1.091 62 I CA 1.196 62.404 61.300 -0.153 0.000 1.368 62 I CB -0.344 37.577 38.000 -0.133 0.000 1.058 62 I HN 0.169 nan 8.210 nan 0.000 0.410 63 K N 1.131 121.416 120.400 -0.193 0.000 2.063 63 K HA -0.237 4.083 4.320 0.000 0.000 0.208 63 K C 2.451 178.912 176.600 -0.232 0.000 1.048 63 K CA 1.412 57.595 56.287 -0.174 0.000 0.928 63 K CB -0.121 32.305 32.500 -0.124 0.000 0.713 63 K HN 0.089 nan 8.250 nan 0.000 0.442 64 R N 0.231 120.484 120.500 -0.412 0.000 2.083 64 R HA -0.153 4.187 4.340 0.000 0.000 0.237 64 R C 2.190 178.388 176.300 -0.170 0.000 1.137 64 R CA 1.571 57.433 56.100 -0.395 0.000 0.951 64 R CB -0.469 29.442 30.300 -0.648 0.000 0.851 64 R HN 0.343 nan 8.270 nan 0.000 0.434 65 A N 1.218 123.959 122.820 -0.132 0.000 1.883 65 A HA -0.166 4.154 4.320 0.000 0.000 0.217 65 A C 2.331 179.873 177.584 -0.070 0.000 1.186 65 A CA 1.408 53.426 52.037 -0.032 0.000 0.624 65 A CB -0.657 18.273 19.000 -0.116 0.000 0.822 65 A HN 0.333 nan 8.150 nan 0.000 0.444 66 L N -0.769 120.381 121.223 -0.121 0.000 2.083 66 L HA -0.205 4.135 4.340 0.000 0.000 0.209 66 L C 2.348 179.169 176.870 -0.081 0.000 1.083 66 L CA 1.773 56.545 54.840 -0.113 0.000 0.752 66 L CB -0.603 41.393 42.059 -0.105 0.000 0.899 66 L HN 0.491 nan 8.230 nan 0.000 0.433 67 D N 0.124 120.481 120.400 -0.070 0.000 2.149 67 D HA -0.151 4.489 4.640 0.000 0.000 0.201 67 D C 2.322 178.605 176.300 -0.029 0.000 0.972 67 D CA 0.928 54.897 54.000 -0.051 0.000 0.835 67 D CB 0.094 40.863 40.800 -0.052 0.000 0.966 67 D HN 0.172 nan 8.370 nan 0.000 0.476 68 L N -0.171 121.058 121.223 0.009 0.000 2.046 68 L HA -0.136 4.204 4.340 0.000 0.000 0.208 68 L C 2.558 179.465 176.870 0.061 0.000 1.077 68 L CA 1.204 56.078 54.840 0.056 0.000 0.747 68 L CB -0.605 41.538 42.059 0.139 0.000 0.896 68 L HN 0.114 nan 8.230 nan 0.000 0.432 69 S N 0.636 116.377 115.700 0.069 0.000 2.368 69 S HA -0.183 4.287 4.470 0.000 0.000 0.225 69 S C 1.954 176.408 174.600 -0.243 0.000 1.030 69 S CA 1.662 59.843 58.200 -0.032 0.000 0.999 69 S CB -0.281 62.847 63.200 -0.120 0.000 0.844 69 S HN 0.419 nan 8.310 nan 0.000 0.459 70 L N -0.206 120.904 121.223 -0.188 0.000 2.291 70 L HA 0.277 4.617 4.340 0.000 0.000 0.214 70 L C 1.867 178.594 176.870 -0.237 0.000 1.120 70 L CA 1.560 56.267 54.840 -0.222 0.000 0.799 70 L CB -0.460 41.536 42.059 -0.105 0.000 0.925 70 L HN 0.049 nan 8.230 nan 0.000 0.446 71 K N -1.535 118.777 120.400 -0.147 0.000 2.400 71 K HA 0.068 4.389 4.320 0.000 0.000 0.194 71 K C -0.279 176.343 176.600 0.036 0.000 1.033 71 K CA 0.261 56.527 56.287 -0.035 0.000 1.021 71 K CB -0.045 32.456 32.500 0.001 0.000 0.808 71 K HN 0.350 nan 8.250 nan 0.000 0.505 72 H N 0.663 119.756 119.070 0.038 0.000 2.819 72 H HA -0.143 4.413 4.556 0.000 0.000 0.315 72 H C -0.486 174.851 175.328 0.015 0.000 1.242 72 H CA 0.611 56.680 56.048 0.034 0.000 1.157 72 H CB -1.060 28.714 29.762 0.021 0.000 1.451 72 H HN 0.204 nan 8.280 nan 0.000 0.430 73 R N -0.086 120.451 120.500 0.062 0.000 2.885 73 R HA 0.779 5.119 4.340 0.000 0.000 0.260 73 R C 0.892 177.134 176.300 -0.096 0.000 1.107 73 R CA -0.557 55.549 56.100 0.010 0.000 0.978 73 R CB 2.220 32.530 30.300 0.017 0.000 1.227 73 R HN 0.254 nan 8.270 nan 0.000 0.473 74 I N -2.576 117.918 120.570 -0.126 0.000 3.354 74 I HA 0.514 4.684 4.170 0.000 0.000 0.316 74 I C -0.714 175.371 176.117 -0.055 0.000 1.182 74 I CA -1.317 59.813 61.300 -0.284 0.000 0.942 74 I CB 1.450 39.203 38.000 -0.412 0.000 1.299 74 I HN 0.224 nan 8.210 nan 0.000 0.473 75 L N 1.135 122.368 121.223 0.017 0.000 2.456 75 L HA 0.479 4.819 4.340 0.000 0.000 0.257 75 L C -2.252 174.835 176.870 0.363 0.000 1.162 75 L CA -1.574 53.379 54.840 0.189 0.000 0.808 75 L CB 0.344 42.543 42.059 0.234 0.000 1.136 75 L HN 0.342 nan 8.230 nan 0.000 0.466 76 P HA 0.005 nan 4.420 nan 0.000 0.271 76 P C 0.108 177.215 177.300 -0.322 0.000 1.216 76 P CA -0.214 62.878 63.100 -0.013 0.000 0.776 76 P CB 0.564 32.240 31.700 -0.041 0.000 0.881 77 K N 2.676 122.627 120.400 -0.749 0.000 2.207 77 K HA -0.297 4.023 4.320 0.000 0.000 0.208 77 K C 0.994 177.000 176.600 -0.991 0.000 1.046 77 K CA 2.005 57.282 56.287 -1.683 0.000 0.929 77 K CB -0.004 31.823 32.500 -1.121 0.000 0.720 77 K HN 0.414 nan 8.250 nan 0.000 0.463 78 E N 0.369 120.291 120.200 -0.462 0.000 2.077 78 E HA -0.177 4.173 4.350 0.000 0.000 0.193 78 E C 1.811 178.350 176.600 -0.102 0.000 0.989 78 E CA 1.271 57.537 56.400 -0.223 0.000 0.800 78 E CB -0.024 29.601 29.700 -0.126 0.000 0.746 78 E HN 0.403 nan 8.360 nan 0.000 0.452 79 Q N -0.471 119.307 119.800 -0.037 0.000 2.482 79 Q HA -0.038 4.302 4.340 0.000 0.000 0.209 79 Q C -0.513 175.658 176.000 0.285 0.000 0.961 79 Q CA -0.136 55.739 55.803 0.120 0.000 0.945 79 Q CB 0.185 29.007 28.738 0.139 0.000 1.012 79 Q HN 0.233 nan 8.270 nan 0.000 0.515 80 W N 1.028 122.338 121.300 0.016 0.000 2.251 80 W HA 0.087 4.747 4.660 0.000 0.000 0.327 80 W C 0.171 176.730 176.519 0.066 0.000 1.361 80 W CA -1.341 56.018 57.345 0.024 0.000 1.234 80 W CB -0.081 29.378 29.460 -0.002 0.000 1.212 80 W HN -0.266 nan 8.180 nan 0.000 0.557 81 V N 5.137 125.239 119.914 0.313 0.000 2.540 81 V HA -0.072 4.048 4.120 0.000 0.000 0.297 81 V C 0.669 176.948 176.094 0.307 0.000 1.024 81 V CA -0.271 62.193 62.300 0.273 0.000 1.105 81 V CB -0.386 31.616 31.823 0.298 0.000 0.938 81 V HN 0.310 nan 8.190 nan 0.000 0.482 82 K N 4.028 124.554 120.400 0.209 0.000 2.205 82 K HA 0.194 4.514 4.320 0.000 0.000 0.279 82 K C 0.674 177.287 176.600 0.021 0.000 1.027 82 K CA -0.503 55.884 56.287 0.166 0.000 0.932 82 K CB 0.899 33.465 32.500 0.109 0.000 1.032 82 K HN 0.628 nan 8.250 nan 0.000 0.466 83 Y N 3.524 123.678 120.300 -0.243 0.000 2.062 83 Y HA -0.355 4.195 4.550 0.000 0.000 0.273 83 Y C 1.962 177.623 175.900 -0.398 0.000 1.206 83 Y CA 2.384 60.030 58.100 -0.757 0.000 1.125 83 Y CB 0.109 38.266 38.460 -0.504 0.000 0.951 83 Y HN 0.703 nan 8.280 nan 0.000 0.501 84 E N 0.083 120.153 120.200 -0.217 0.000 2.482 84 E HA -0.139 4.212 4.350 0.000 0.000 0.196 84 E C 0.897 177.405 176.600 -0.154 0.000 1.047 84 E CA 1.259 57.527 56.400 -0.220 0.000 0.869 84 E CB -0.421 29.271 29.700 -0.013 0.000 0.836 84 E HN 0.742 nan 8.360 nan 0.000 0.520 85 E N 1.066 121.205 120.200 -0.101 0.000 2.501 85 E HA 0.029 4.379 4.350 0.000 0.000 0.200 85 E C -0.138 176.457 176.600 -0.008 0.000 1.016 85 E CA -0.242 56.141 56.400 -0.029 0.000 0.921 85 E CB 0.314 30.029 29.700 0.025 0.000 1.034 85 E HN 0.126 nan 8.360 nan 0.000 0.468 86 D N 2.862 123.220 120.400 -0.070 0.000 2.338 86 D HA -0.008 4.632 4.640 0.000 0.000 0.255 86 D C -0.471 175.844 176.300 0.025 0.000 1.237 86 D CA -0.146 53.870 54.000 0.028 0.000 0.883 86 D CB 0.566 41.385 40.800 0.031 0.000 1.087 86 D HN 0.032 nan 8.370 nan 0.000 0.485 87 K N 3.999 124.456 120.400 0.096 0.000 2.316 87 K HA 0.328 4.648 4.320 0.000 0.000 0.289 87 K C -2.135 174.530 176.600 0.107 0.000 1.070 87 K CA -1.464 54.887 56.287 0.107 0.000 0.928 87 K CB 1.052 33.643 32.500 0.152 0.000 1.039 87 K HN 0.130 nan 8.250 nan 0.000 0.480 88 P HA -0.045 nan 4.420 nan 0.000 0.225 88 P C -0.234 177.029 177.300 -0.062 0.000 1.768 88 P CA -0.429 62.630 63.100 -0.068 0.000 0.943 88 P CB -0.453 31.224 31.700 -0.039 0.000 1.936 89 Y N -0.271 120.063 120.300 0.057 0.000 2.384 89 Y HA -0.091 4.459 4.550 0.000 0.000 0.289 89 Y C 1.459 177.426 175.900 0.112 0.000 1.152 89 Y CA 0.854 59.002 58.100 0.079 0.000 1.258 89 Y CB -1.002 37.482 38.460 0.040 0.000 0.979 89 Y HN 0.073 nan 8.280 nan 0.000 0.549 90 L N 0.132 121.139 121.223 -0.360 0.000 2.537 90 L HA 0.192 4.532 4.340 0.000 0.000 0.224 90 L C 2.260 179.160 176.870 0.050 0.000 1.065 90 L CA 0.901 55.693 54.840 -0.081 0.000 0.860 90 L CB -0.532 41.370 42.059 -0.263 0.000 1.086 90 L HN 0.249 nan 8.230 nan 0.000 0.482 91 E N 0.116 120.287 120.200 -0.048 0.000 2.169 91 E HA -0.256 4.094 4.350 0.000 0.000 0.202 91 E C -0.751 175.878 176.600 0.048 0.000 1.016 91 E CA 1.933 58.329 56.400 -0.006 0.000 0.817 91 E CB -0.576 29.106 29.700 -0.030 0.000 0.736 91 E HN 0.395 nan 8.360 nan 0.000 0.462 92 P HA -0.149 nan 4.420 nan 0.000 0.215 92 P C 0.597 177.891 177.300 -0.010 0.000 1.157 92 P CA 1.326 64.431 63.100 0.007 0.000 0.863 92 P CB -0.118 31.558 31.700 -0.040 0.000 0.787 93 Y N -1.012 119.293 120.300 0.010 0.000 2.163 93 Y HA -0.114 4.436 4.550 0.000 0.000 0.288 93 Y C 2.292 178.194 175.900 0.002 0.000 1.136 93 Y CA 0.713 58.822 58.100 0.014 0.000 1.147 93 Y CB -1.530 36.950 38.460 0.034 0.000 0.987 93 Y HN -0.159 nan 8.280 nan 0.000 0.509 94 L N 0.745 122.076 121.223 0.180 0.000 2.079 94 L HA -0.223 4.117 4.340 0.000 0.000 0.210 94 L C 2.003 178.902 176.870 0.048 0.000 1.081 94 L CA 1.848 56.738 54.840 0.082 0.000 0.752 94 L CB -0.644 41.439 42.059 0.040 0.000 0.896 94 L HN 0.090 nan 8.230 nan 0.000 0.433 95 K N -0.849 119.573 120.400 0.036 0.000 2.057 95 K HA -0.219 4.101 4.320 0.000 0.000 0.206 95 K C 2.042 178.648 176.600 0.010 0.000 1.050 95 K CA 1.394 57.690 56.287 0.015 0.000 0.935 95 K CB -0.073 32.429 32.500 0.004 0.000 0.715 95 K HN 0.296 nan 8.250 nan 0.000 0.439 96 E N 0.925 121.128 120.200 0.005 0.000 2.072 96 E HA -0.136 4.214 4.350 0.000 0.000 0.191 96 E C 1.757 178.364 176.600 0.012 0.000 0.985 96 E CA 1.091 57.488 56.400 -0.005 0.000 0.801 96 E CB -0.158 29.524 29.700 -0.030 0.000 0.750 96 E HN -0.023 nan 8.360 nan 0.000 0.452 97 V N 0.821 120.754 119.914 0.032 0.000 2.332 97 V HA -0.261 3.859 4.120 0.000 0.000 0.248 97 V C 2.402 178.507 176.094 0.019 0.000 1.055 97 V CA 1.970 64.288 62.300 0.030 0.000 1.038 97 V CB -0.445 31.403 31.823 0.042 0.000 0.651 97 V HN 0.345 nan 8.190 nan 0.000 0.450 98 I N -0.823 119.759 120.570 0.019 0.000 2.394 98 I HA -0.200 3.970 4.170 0.000 0.000 0.251 98 I C 2.712 178.839 176.117 0.016 0.000 1.136 98 I CA 1.298 62.608 61.300 0.016 0.000 1.425 98 I CB -0.429 37.580 38.000 0.016 0.000 1.079 98 I HN 0.201 nan 8.210 nan 0.000 0.425 99 R N 1.127 121.635 120.500 0.013 0.000 2.066 99 R HA -0.175 4.165 4.340 0.000 0.000 0.232 99 R C 2.155 178.462 176.300 0.012 0.000 1.131 99 R CA 1.632 57.739 56.100 0.012 0.000 0.955 99 R CB -0.056 30.247 30.300 0.005 0.000 0.851 99 R HN 0.395 nan 8.270 nan 0.000 0.432 100 E N -0.272 119.931 120.200 0.006 0.000 2.051 100 E HA -0.230 4.120 4.350 0.000 0.000 0.192 100 E C 2.176 178.779 176.600 0.005 0.000 0.991 100 E CA 1.037 57.436 56.400 -0.002 0.000 0.799 100 E CB -0.129 29.566 29.700 -0.008 0.000 0.748 100 E HN 0.236 nan 8.360 nan 0.000 0.449 101 R N 0.807 121.313 120.500 0.011 0.000 2.083 101 R HA -0.139 4.202 4.340 0.000 0.000 0.237 101 R C 2.408 178.725 176.300 0.028 0.000 1.137 101 R CA 1.133 57.243 56.100 0.016 0.000 0.951 101 R CB -0.245 30.064 30.300 0.016 0.000 0.851 101 R HN 0.176 nan 8.270 nan 0.000 0.434 102 L N 0.407 121.648 121.223 0.030 0.000 2.131 102 L HA -0.173 4.167 4.340 0.000 0.000 0.210 102 L C 2.600 179.505 176.870 0.059 0.000 1.092 102 L CA 1.439 56.303 54.840 0.040 0.000 0.759 102 L CB -0.537 41.542 42.059 0.034 0.000 0.903 102 L HN 0.411 nan 8.230 nan 0.000 0.435 103 E N 0.705 120.939 120.200 0.057 0.000 2.017 103 E HA -0.238 4.112 4.350 0.000 0.000 0.193 103 E C 2.362 179.039 176.600 0.128 0.000 0.997 103 E CA 1.205 57.659 56.400 0.089 0.000 0.804 103 E CB 0.060 29.791 29.700 0.051 0.000 0.757 103 E HN 0.373 nan 8.360 nan 0.000 0.448 104 R N 0.430 120.973 120.500 0.072 0.000 2.080 104 R HA -0.173 4.167 4.340 0.000 0.000 0.236 104 R C 2.490 178.867 176.300 0.129 0.000 1.137 104 R CA 1.889 58.038 56.100 0.082 0.000 0.943 104 R CB -0.403 29.910 30.300 0.023 0.000 0.846 104 R HN 0.349 nan 8.270 nan 0.000 0.431 105 E N 0.535 120.788 120.200 0.088 0.000 2.070 105 E HA -0.240 4.110 4.350 0.000 0.000 0.197 105 E C 2.116 178.774 176.600 0.096 0.000 1.004 105 E CA 1.403 57.850 56.400 0.078 0.000 0.805 105 E CB -0.196 29.535 29.700 0.053 0.000 0.744 105 E HN 0.395 nan 8.360 nan 0.000 0.451 106 A N 1.655 124.539 122.820 0.107 0.000 1.883 106 A HA -0.204 4.116 4.320 0.000 0.000 0.217 106 A C 1.949 179.606 177.584 0.122 0.000 1.186 106 A CA 1.257 53.352 52.037 0.097 0.000 0.624 106 A CB -1.036 18.022 19.000 0.097 0.000 0.822 106 A HN 0.545 nan 8.150 nan 0.000 0.444 107 W N 1.388 122.689 121.300 0.002 0.000 2.358 107 W HA -0.140 4.520 4.660 0.000 0.000 0.303 107 W C 1.321 177.841 176.519 0.001 0.000 1.208 107 W CA 1.847 59.193 57.345 0.001 0.000 1.274 107 W CB -0.472 28.989 29.460 0.001 0.000 1.138 107 W HN 0.402 nan 8.180 nan 0.000 0.515 108 N N 0.751 119.626 118.700 0.291 0.000 2.520 108 N HA -0.123 4.617 4.740 0.000 0.000 0.185 108 N C 1.486 177.041 175.510 0.075 0.000 1.068 108 N CA 1.111 54.271 53.050 0.183 0.000 0.911 108 N CB -0.212 38.358 38.487 0.138 0.000 0.961 108 N HN 0.359 nan 8.380 nan 0.000 0.446 109 K N 0.872 121.297 120.400 0.041 0.000 2.044 109 K HA 0.061 4.381 4.320 0.000 0.000 0.204 109 K C 0.899 177.472 176.600 -0.045 0.000 1.045 109 K CA 0.442 56.730 56.287 0.002 0.000 0.951 109 K CB 0.172 32.674 32.500 0.002 0.000 0.738 109 K HN 0.063 nan 8.250 nan 0.000 0.443 110 K N 0.000 120.338 120.400 -0.103 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.182 56.287 -0.174 0.000 0.838 110 K CB 0.000 32.299 32.500 -0.335 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543