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 2ghj_1_D DATA FIRST_RESID 18 DATA SEQUENCE LAKGYRGQRS RSYRRAKEAV XRALYYQYRD RKLRKREFRR LWIARINAAV DATA SEQUENCE RAYGLNYSTF INGLKKAGIE LDRKILADXA VRDPQAFEQV VNKVKEALQV DATA SEQUENCE Q 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 18 L HA 0.000 nan 4.340 nan 0.000 0.249 18 L C 0.000 176.909 176.870 0.066 0.000 1.165 18 L CA 0.000 54.870 54.840 0.050 0.000 0.813 18 L CB 0.000 42.092 42.059 0.055 0.000 0.961 19 A N 0.307 123.185 122.820 0.097 0.000 2.223 19 A HA 0.268 4.589 4.320 0.002 0.000 0.222 19 A C 1.196 178.947 177.584 0.278 0.000 1.317 19 A CA 0.850 53.027 52.037 0.234 0.000 0.985 19 A CB -0.250 18.949 19.000 0.331 0.000 0.858 19 A HN 0.694 nan 8.150 nan 0.000 0.496 20 K N -1.945 118.547 120.400 0.153 0.000 2.638 20 K HA 0.259 4.579 4.320 0.002 0.000 0.207 20 K C 2.031 178.697 176.600 0.111 0.000 1.429 20 K CA 0.729 57.082 56.287 0.110 0.000 0.957 20 K CB -0.856 31.687 32.500 0.071 0.000 1.733 20 K HN 0.153 nan 8.250 nan 0.000 0.474 21 G N 0.342 109.207 108.800 0.109 0.000 2.575 21 G HA2 -0.151 3.810 3.960 0.002 0.000 0.215 21 G HA3 -0.151 3.810 3.960 0.002 0.000 0.215 21 G C -0.218 174.805 174.900 0.205 0.000 1.262 21 G CA 1.313 46.490 45.100 0.130 0.000 0.807 21 G HN 0.200 nan 8.290 nan 0.000 0.567 22 Y N -0.833 119.495 120.300 0.046 0.000 2.609 22 Y HA 0.589 5.140 4.550 0.001 0.000 0.342 22 Y C -0.641 175.274 175.900 0.025 0.000 1.058 22 Y CA -1.513 56.610 58.100 0.037 0.000 1.055 22 Y CB 1.430 39.903 38.460 0.021 0.000 1.292 22 Y HN 0.296 nan 8.280 nan 0.000 0.476 23 R N 1.738 121.682 120.500 -0.927 0.000 1.761 23 R HA -0.106 4.235 4.340 0.002 0.000 0.392 23 R C -0.492 175.576 176.300 -0.388 0.000 1.218 23 R CA 0.744 56.478 56.100 -0.610 0.000 0.940 23 R CB -1.701 28.430 30.300 -0.281 0.000 2.917 23 R HN 1.116 nan 8.270 nan 0.000 0.491 24 G N 3.965 112.481 108.800 -0.474 0.000 3.458 24 G HA2 0.136 4.097 3.960 0.002 0.000 0.256 24 G HA3 0.136 4.097 3.960 0.002 0.000 0.256 24 G C 0.932 175.187 174.900 -1.075 0.000 0.938 24 G CA -0.446 44.134 45.100 -0.867 0.000 1.890 24 G HN 0.557 nan 8.290 nan 0.000 0.639 25 Q N 0.852 120.263 119.800 -0.649 0.000 2.310 25 Q HA -0.029 4.312 4.340 0.002 0.000 0.315 25 Q C 0.493 176.237 176.000 -0.426 0.000 1.081 25 Q CA -0.234 55.328 55.803 -0.402 0.000 0.981 25 Q CB 0.751 29.373 28.738 -0.194 0.000 1.184 25 Q HN 0.457 nan 8.270 nan 0.000 0.389 26 R N 1.671 122.026 120.500 -0.241 0.000 4.739 26 R HA 0.048 4.389 4.340 0.002 0.000 0.203 26 R C -0.664 175.630 176.300 -0.008 0.000 2.125 26 R CA 0.146 56.184 56.100 -0.104 0.000 1.743 26 R CB -1.014 29.244 30.300 -0.070 0.000 1.271 26 R HN 0.625 nan 8.270 nan 0.000 0.746 27 S N 0.447 116.163 115.700 0.028 0.000 2.722 27 S HA 0.363 4.834 4.470 0.002 0.000 0.292 27 S C 1.287 175.946 174.600 0.098 0.000 1.135 27 S CA -0.986 57.246 58.200 0.055 0.000 1.003 27 S CB 1.969 65.192 63.200 0.039 0.000 1.067 27 S HN 0.410 nan 8.310 nan 0.000 0.546 28 R N 0.949 121.485 120.500 0.060 0.000 2.096 28 R HA -0.071 4.270 4.340 0.002 0.000 0.235 28 R C 1.949 178.282 176.300 0.055 0.000 1.127 28 R CA 2.050 58.180 56.100 0.050 0.000 0.968 28 R CB -1.935 28.382 30.300 0.029 0.000 0.861 28 R HN 0.635 nan 8.270 nan 0.000 0.440 29 S N 0.287 116.026 115.700 0.065 0.000 2.348 29 S HA -0.204 4.267 4.470 0.002 0.000 0.221 29 S C 1.770 176.421 174.600 0.086 0.000 1.033 29 S CA 0.943 59.180 58.200 0.062 0.000 1.010 29 S CB -0.572 62.665 63.200 0.062 0.000 0.891 29 S HN 0.498 nan 8.310 nan 0.000 0.442 30 Y N 2.372 122.665 120.300 -0.010 0.000 1.925 30 Y HA -0.291 4.260 4.550 0.001 0.000 0.228 30 Y C 2.425 178.318 175.900 -0.011 0.000 1.066 30 Y CA 2.600 60.692 58.100 -0.014 0.000 1.030 30 Y CB -1.171 37.275 38.460 -0.023 0.000 0.921 30 Y HN 0.183 nan 8.280 nan 0.000 0.510 31 R N 0.210 120.634 120.500 -0.127 0.000 2.191 31 R HA -0.294 4.047 4.340 0.002 0.000 0.248 31 R C 2.493 178.687 176.300 -0.177 0.000 1.127 31 R CA 2.360 58.327 56.100 -0.221 0.000 0.943 31 R CB -0.942 29.338 30.300 -0.034 0.000 0.891 31 R HN 0.595 nan 8.270 nan 0.000 0.439 32 R N -0.286 120.167 120.500 -0.080 0.000 2.094 32 R HA -0.154 4.187 4.340 0.002 0.000 0.239 32 R C 2.050 178.307 176.300 -0.070 0.000 1.137 32 R CA 2.056 58.122 56.100 -0.057 0.000 0.943 32 R CB -0.488 29.799 30.300 -0.020 0.000 0.850 32 R HN 0.313 nan 8.270 nan 0.000 0.433 33 A N 0.766 123.544 122.820 -0.069 0.000 1.930 33 A HA -0.165 4.156 4.320 0.002 0.000 0.217 33 A C 2.110 179.631 177.584 -0.105 0.000 1.175 33 A CA 1.623 53.625 52.037 -0.058 0.000 0.627 33 A CB -0.460 18.528 19.000 -0.020 0.000 0.815 33 A HN 0.464 nan 8.150 nan 0.000 0.443 34 K N -0.034 120.230 120.400 -0.227 0.000 2.097 34 K HA -0.179 4.142 4.320 0.002 0.000 0.205 34 K C 2.020 178.515 176.600 -0.175 0.000 1.050 34 K CA 1.597 57.716 56.287 -0.280 0.000 0.938 34 K CB -0.147 31.973 32.500 -0.634 0.000 0.718 34 K HN 0.628 nan 8.250 nan 0.000 0.442 35 E N -0.046 120.062 120.200 -0.153 0.000 2.072 35 E HA -0.192 4.158 4.350 0.002 0.000 0.191 35 E C 1.771 178.346 176.600 -0.043 0.000 0.985 35 E CA 1.007 57.352 56.400 -0.091 0.000 0.801 35 E CB -0.152 29.503 29.700 -0.075 0.000 0.750 35 E HN 0.403 nan 8.360 nan 0.000 0.452 36 A N 1.211 124.010 122.820 -0.035 0.000 1.865 36 A HA -0.092 4.229 4.320 0.002 0.000 0.217 36 A C 1.581 179.175 177.584 0.017 0.000 1.191 36 A CA 1.245 53.283 52.037 0.000 0.000 0.623 36 A CB -0.873 18.124 19.000 -0.004 0.000 0.826 36 A HN 0.184 nan 8.150 nan 0.000 0.444 40 A N 1.373 124.312 122.820 0.197 0.000 1.930 40 A HA 0.002 4.323 4.320 0.002 0.000 0.217 40 A C 1.930 179.621 177.584 0.179 0.000 1.175 40 A CA 1.044 53.196 52.037 0.191 0.000 0.627 40 A CB -0.339 18.727 19.000 0.110 0.000 0.815 40 A HN 0.134 nan 8.150 nan 0.000 0.443 41 L N -2.251 119.050 121.223 0.130 0.000 2.027 41 L HA -0.163 4.178 4.340 0.002 0.000 0.206 41 L C 2.587 179.524 176.870 0.112 0.000 1.074 41 L CA 1.774 56.675 54.840 0.101 0.000 0.745 41 L CB -0.689 41.400 42.059 0.050 0.000 0.898 41 L HN 0.585 nan 8.230 nan 0.000 0.433 42 Y N -0.478 119.794 120.300 -0.047 0.000 2.207 42 Y HA -0.325 4.226 4.550 0.001 0.000 0.287 42 Y C 2.375 178.178 175.900 -0.163 0.000 1.156 42 Y CA 1.603 59.617 58.100 -0.143 0.000 1.182 42 Y CB -0.250 38.032 38.460 -0.297 0.000 0.979 42 Y HN 0.045 nan 8.280 nan 0.000 0.521 43 Y N 0.416 120.809 120.300 0.156 0.000 2.184 43 Y HA -0.200 4.351 4.550 0.001 0.000 0.290 43 Y C 2.559 178.458 175.900 -0.001 0.000 1.129 43 Y CA 1.880 60.014 58.100 0.056 0.000 1.144 43 Y CB -0.756 37.770 38.460 0.110 0.000 0.995 43 Y HN 0.169 nan 8.280 nan 0.000 0.513 44 Q N -1.502 118.402 119.800 0.173 0.000 2.226 44 Q HA -0.245 4.096 4.340 0.002 0.000 0.204 44 Q C 1.822 177.861 176.000 0.065 0.000 0.975 44 Q CA 1.709 57.577 55.803 0.107 0.000 0.866 44 Q CB -0.408 28.393 28.738 0.105 0.000 0.915 44 Q HN 0.616 nan 8.270 nan 0.000 0.440 45 Y N 1.083 121.332 120.300 -0.085 0.000 2.263 45 Y HA -0.107 4.444 4.550 0.001 0.000 0.292 45 Y C 2.340 178.135 175.900 -0.175 0.000 1.130 45 Y CA 1.233 59.260 58.100 -0.122 0.000 1.179 45 Y CB 0.109 38.481 38.460 -0.146 0.000 0.998 45 Y HN -0.135 nan 8.280 nan 0.000 0.532 46 R N 0.055 120.434 120.500 -0.201 0.000 2.115 46 R HA -0.130 4.211 4.340 0.002 0.000 0.226 46 R C 1.338 177.527 176.300 -0.185 0.000 1.100 46 R CA 1.711 57.642 56.100 -0.281 0.000 0.980 46 R CB -0.168 29.911 30.300 -0.368 0.000 0.875 46 R HN 0.336 nan 8.270 nan 0.000 0.445 47 D N -0.204 120.136 120.400 -0.101 0.000 2.149 47 D HA -0.122 4.519 4.640 0.002 0.000 0.201 47 D C 1.830 178.079 176.300 -0.086 0.000 0.972 47 D CA 0.770 54.736 54.000 -0.057 0.000 0.835 47 D CB -0.089 40.711 40.800 -0.000 0.000 0.966 47 D HN 0.156 nan 8.370 nan 0.000 0.476 48 R N 0.691 121.114 120.500 -0.129 0.000 2.075 48 R HA -0.140 4.200 4.340 0.002 0.000 0.230 48 R C 1.986 178.183 176.300 -0.172 0.000 1.140 48 R CA 1.318 57.338 56.100 -0.134 0.000 0.928 48 R CB -0.033 30.168 30.300 -0.164 0.000 0.834 48 R HN -0.106 nan 8.270 nan 0.000 0.429 49 K N 0.549 120.764 120.400 -0.309 0.000 2.052 49 K HA -0.183 4.138 4.320 0.002 0.000 0.215 49 K C 1.985 178.494 176.600 -0.151 0.000 1.053 49 K CA 1.439 57.562 56.287 -0.274 0.000 0.934 49 K CB -0.581 31.686 32.500 -0.389 0.000 0.717 49 K HN 0.128 nan 8.250 nan 0.000 0.450 50 L N 0.513 121.655 121.223 -0.136 0.000 1.994 50 L HA -0.155 4.186 4.340 0.002 0.000 0.208 50 L C 2.436 179.266 176.870 -0.067 0.000 1.071 50 L CA 1.782 56.568 54.840 -0.091 0.000 0.745 50 L CB -0.802 41.210 42.059 -0.079 0.000 0.892 50 L HN 0.310 nan 8.230 nan 0.000 0.431 51 R N 0.212 120.687 120.500 -0.041 0.000 2.096 51 R HA -0.214 4.127 4.340 0.002 0.000 0.235 51 R C 2.269 178.638 176.300 0.115 0.000 1.127 51 R CA 1.594 57.707 56.100 0.022 0.000 0.968 51 R CB -0.152 30.188 30.300 0.066 0.000 0.861 51 R HN 0.210 nan 8.270 nan 0.000 0.440 52 K N 0.402 120.832 120.400 0.050 0.000 2.362 52 K HA -0.152 4.169 4.320 0.002 0.000 0.200 52 K C 1.964 178.576 176.600 0.020 0.000 1.046 52 K CA 1.003 57.321 56.287 0.051 0.000 0.952 52 K CB 0.035 32.521 32.500 -0.024 0.000 0.753 52 K HN 0.140 nan 8.250 nan 0.000 0.466 53 R N 0.440 120.923 120.500 -0.028 0.000 2.189 53 R HA 0.001 4.341 4.340 0.002 0.000 0.203 53 R C 1.369 177.602 176.300 -0.111 0.000 1.012 53 R CA 0.645 56.707 56.100 -0.063 0.000 1.015 53 R CB 0.252 30.511 30.300 -0.069 0.000 0.938 53 R HN 0.239 nan 8.270 nan 0.000 0.472 54 E N -0.319 119.787 120.200 -0.157 0.000 2.072 54 E HA -0.140 4.211 4.350 0.002 0.000 0.190 54 E C 1.612 177.967 176.600 -0.409 0.000 0.982 54 E CA 1.151 57.383 56.400 -0.281 0.000 0.803 54 E CB -0.104 29.379 29.700 -0.361 0.000 0.755 54 E HN 0.250 nan 8.360 nan 0.000 0.453 55 F N 1.286 120.988 119.950 -0.413 0.000 2.051 55 F HA -0.171 4.357 4.527 0.002 0.000 0.296 55 F C 2.658 177.948 175.800 -0.850 0.000 1.122 55 F CA 1.109 58.632 58.000 -0.794 0.000 1.201 55 F CB -0.221 38.319 39.000 -0.767 0.000 0.978 55 F HN -0.110 nan 8.300 nan 0.000 0.472 56 R N 0.643 120.980 120.500 -0.271 0.000 2.153 56 R HA -0.230 4.110 4.340 0.002 0.000 0.252 56 R C 2.280 178.508 176.300 -0.119 0.000 1.158 56 R CA 1.851 57.877 56.100 -0.124 0.000 0.975 56 R CB -0.374 29.912 30.300 -0.024 0.000 0.871 56 R HN 0.310 nan 8.270 nan 0.000 0.450 57 R N -0.282 120.117 120.500 -0.169 0.000 2.090 57 R HA -0.098 4.243 4.340 0.002 0.000 0.228 57 R C 2.395 178.616 176.300 -0.132 0.000 1.110 57 R CA 0.880 56.897 56.100 -0.138 0.000 0.973 57 R CB -0.306 29.911 30.300 -0.139 0.000 0.869 57 R HN 0.124 nan 8.270 nan 0.000 0.440 58 L N -0.004 121.080 121.223 -0.232 0.000 1.970 58 L HA -0.177 4.164 4.340 0.002 0.000 0.212 58 L C 1.949 178.904 176.870 0.140 0.000 1.071 58 L CA 1.877 56.622 54.840 -0.158 0.000 0.751 58 L CB -0.457 41.361 42.059 -0.403 0.000 0.889 58 L HN 0.250 nan 8.230 nan 0.000 0.432 59 W N -0.385 120.937 121.300 0.038 0.000 2.292 59 W HA -0.332 4.329 4.660 0.001 0.000 0.330 59 W C 2.499 179.020 176.519 0.003 0.000 1.264 59 W CA 0.768 58.142 57.345 0.047 0.000 1.235 59 W CB -0.578 28.928 29.460 0.078 0.000 1.164 59 W HN 0.082 nan 8.180 nan 0.000 0.461 60 I N 0.577 121.258 120.570 0.185 0.000 2.236 60 I HA -0.376 3.795 4.170 0.002 0.000 0.249 60 I C 2.531 178.595 176.117 -0.089 0.000 1.102 60 I CA 1.540 62.731 61.300 -0.181 0.000 1.365 60 I CB -0.877 36.847 38.000 -0.460 0.000 1.051 60 I HN 0.071 nan 8.210 nan 0.000 0.420 61 A N 0.334 123.151 122.820 -0.004 0.000 1.968 61 A HA -0.191 4.130 4.320 0.002 0.000 0.217 61 A C 2.380 180.002 177.584 0.064 0.000 1.169 61 A CA 1.483 53.528 52.037 0.013 0.000 0.638 61 A CB -0.429 18.570 19.000 -0.002 0.000 0.812 61 A HN 0.351 nan 8.150 nan 0.000 0.446 62 R N -0.163 120.403 120.500 0.110 0.000 2.051 62 R HA 0.061 4.402 4.340 0.002 0.000 0.225 62 R C 1.911 178.272 176.300 0.102 0.000 1.155 62 R CA 1.420 57.577 56.100 0.096 0.000 0.945 62 R CB -0.473 29.894 30.300 0.113 0.000 0.840 62 R HN 0.439 nan 8.270 nan 0.000 0.432 63 I N 1.691 122.358 120.570 0.161 0.000 2.229 63 I HA -0.390 3.781 4.170 0.002 0.000 0.250 63 I C 2.120 178.405 176.117 0.280 0.000 1.096 63 I CA 1.728 63.184 61.300 0.260 0.000 1.358 63 I CB -0.576 37.709 38.000 0.476 0.000 1.047 63 I HN 0.421 nan 8.210 nan 0.000 0.422 64 N N 1.244 120.096 118.700 0.254 0.000 2.051 64 N HA -0.136 4.605 4.740 0.002 0.000 0.192 64 N C 1.880 177.477 175.510 0.146 0.000 1.049 64 N CA 1.904 55.091 53.050 0.228 0.000 0.845 64 N CB -0.277 38.312 38.487 0.170 0.000 1.031 64 N HN 0.268 nan 8.380 nan 0.000 0.425 65 A N -0.069 122.814 122.820 0.104 0.000 2.032 65 A HA -0.006 4.315 4.320 0.002 0.000 0.221 65 A C 2.219 179.852 177.584 0.081 0.000 1.165 65 A CA 2.020 54.102 52.037 0.074 0.000 0.645 65 A CB -1.112 17.918 19.000 0.050 0.000 0.807 65 A HN 0.520 nan 8.150 nan 0.000 0.453 66 A N -1.354 121.525 122.820 0.099 0.000 2.021 66 A HA 0.200 4.521 4.320 0.002 0.000 0.216 66 A C 1.983 179.720 177.584 0.256 0.000 1.163 66 A CA 1.245 53.362 52.037 0.134 0.000 0.676 66 A CB -0.468 18.550 19.000 0.031 0.000 0.818 66 A HN 0.692 nan 8.150 nan 0.000 0.453 67 V N -0.375 119.648 119.914 0.182 0.000 3.623 67 V HA 0.021 4.142 4.120 0.002 0.000 0.271 67 V C 2.135 178.318 176.094 0.149 0.000 1.248 67 V CA 1.121 63.492 62.300 0.119 0.000 1.156 67 V CB -0.753 31.004 31.823 -0.110 0.000 0.870 67 V HN 0.577 nan 8.190 nan 0.000 0.453 68 R N 1.565 122.141 120.500 0.126 0.000 2.096 68 R HA -0.068 4.273 4.340 0.002 0.000 0.229 68 R C 2.240 178.566 176.300 0.042 0.000 1.134 68 R CA 2.396 58.542 56.100 0.076 0.000 0.917 68 R CB -1.180 29.152 30.300 0.053 0.000 0.832 68 R HN 0.430 nan 8.270 nan 0.000 0.430 69 A N -0.802 122.005 122.820 -0.021 0.000 2.084 69 A HA -0.177 4.144 4.320 0.002 0.000 0.221 69 A C 1.610 179.078 177.584 -0.193 0.000 1.161 69 A CA 1.517 53.467 52.037 -0.145 0.000 0.653 69 A CB -0.812 18.029 19.000 -0.265 0.000 0.802 69 A HN 0.587 nan 8.150 nan 0.000 0.457 70 Y N -0.370 119.921 120.300 -0.014 0.000 2.462 70 Y HA 0.358 4.909 4.550 0.002 0.000 0.293 70 Y C 1.580 177.465 175.900 -0.025 0.000 1.195 70 Y CA 0.164 58.246 58.100 -0.030 0.000 1.276 70 Y CB -0.343 38.078 38.460 -0.066 0.000 1.082 70 Y HN 0.406 nan 8.280 nan 0.000 0.514 71 G N 1.156 110.012 108.800 0.092 0.000 2.324 71 G HA2 -0.242 3.719 3.960 0.002 0.000 0.292 71 G HA3 -0.242 3.719 3.960 0.002 0.000 0.292 71 G C -0.698 174.244 174.900 0.070 0.000 1.079 71 G CA 0.230 45.369 45.100 0.065 0.000 1.026 71 G HN 0.356 nan 8.290 nan 0.000 0.506 72 L N -0.956 120.313 121.223 0.076 0.000 2.892 72 L HA 0.634 4.975 4.340 0.002 0.000 0.269 72 L C -0.318 176.608 176.870 0.093 0.000 1.058 72 L CA -1.041 53.845 54.840 0.077 0.000 0.923 72 L CB 1.940 44.039 42.059 0.067 0.000 1.518 72 L HN 0.468 nan 8.230 nan 0.000 0.402 73 N N -1.814 116.957 118.700 0.118 0.000 2.629 73 N HA 0.260 5.001 4.740 0.002 0.000 0.279 73 N C 0.216 175.865 175.510 0.231 0.000 1.344 73 N CA -0.886 52.260 53.050 0.159 0.000 0.789 73 N CB 0.418 38.989 38.487 0.141 0.000 1.508 73 N HN 0.609 nan 8.380 nan 0.000 0.516 74 Y N 0.399 120.795 120.300 0.160 0.000 2.193 74 Y HA -0.233 4.318 4.550 0.001 0.000 0.285 74 Y C 1.778 177.788 175.900 0.184 0.000 1.166 74 Y CA 2.309 60.538 58.100 0.215 0.000 1.181 74 Y CB -0.232 38.331 38.460 0.171 0.000 0.976 74 Y HN 0.575 nan 8.280 nan 0.000 0.520 75 S N -0.510 115.287 115.700 0.162 0.000 2.344 75 S HA -0.257 4.214 4.470 0.002 0.000 0.217 75 S C 2.102 176.692 174.600 -0.016 0.000 1.033 75 S CA 2.255 60.484 58.200 0.048 0.000 1.017 75 S CB -1.121 62.141 63.200 0.104 0.000 0.941 75 S HN 0.771 nan 8.310 nan 0.000 0.430 76 T N 0.429 115.011 114.554 0.046 0.000 2.759 76 T HA -0.128 4.223 4.350 0.002 0.000 0.269 76 T C 1.582 176.315 174.700 0.056 0.000 1.042 76 T CA 1.286 63.412 62.100 0.043 0.000 1.140 76 T CB -0.700 68.209 68.868 0.068 0.000 0.864 76 T HN 0.269 nan 8.240 nan 0.000 0.455 77 F N 1.930 121.822 119.950 -0.097 0.000 2.293 77 F HA 0.152 4.680 4.527 0.001 0.000 0.300 77 F C 1.800 177.493 175.800 -0.179 0.000 1.086 77 F CA 0.065 57.990 58.000 -0.125 0.000 1.375 77 F CB -0.345 38.599 39.000 -0.093 0.000 1.045 77 F HN 0.087 nan 8.300 nan 0.000 0.516 78 I N 0.085 120.426 120.570 -0.382 0.000 2.584 78 I HA -0.150 4.021 4.170 0.002 0.000 0.255 78 I C 1.684 177.620 176.117 -0.302 0.000 1.145 78 I CA 0.748 61.750 61.300 -0.497 0.000 1.462 78 I CB -1.564 36.116 38.000 -0.533 0.000 1.102 78 I HN 0.110 nan 8.210 nan 0.000 0.433 79 N N 1.335 119.922 118.700 -0.188 0.000 2.188 79 N HA -0.099 4.642 4.740 0.002 0.000 0.184 79 N C 2.018 177.456 175.510 -0.119 0.000 1.018 79 N CA 1.464 54.443 53.050 -0.118 0.000 0.858 79 N CB -0.505 37.944 38.487 -0.064 0.000 0.989 79 N HN 0.364 nan 8.380 nan 0.000 0.426 80 G N 0.601 109.327 108.800 -0.124 0.000 2.394 80 G HA2 -0.136 3.825 3.960 0.002 0.000 0.214 80 G HA3 -0.136 3.825 3.960 0.002 0.000 0.214 80 G C 1.417 176.222 174.900 -0.158 0.000 1.176 80 G CA 0.286 45.325 45.100 -0.102 0.000 0.786 80 G HN 0.201 nan 8.290 nan 0.000 0.533 81 L N 0.040 121.089 121.223 -0.290 0.000 2.129 81 L HA -0.095 4.246 4.340 0.002 0.000 0.212 81 L C 2.838 179.592 176.870 -0.193 0.000 1.087 81 L CA 0.994 55.651 54.840 -0.304 0.000 0.757 81 L CB -0.191 41.573 42.059 -0.492 0.000 0.896 81 L HN 0.093 nan 8.230 nan 0.000 0.434 82 K N 0.092 120.391 120.400 -0.170 0.000 2.186 82 K HA -0.042 4.279 4.320 0.002 0.000 0.202 82 K C 1.978 178.528 176.600 -0.083 0.000 1.052 82 K CA 0.891 57.108 56.287 -0.115 0.000 0.965 82 K CB 0.014 32.452 32.500 -0.105 0.000 0.746 82 K HN 0.298 nan 8.250 nan 0.000 0.457 83 K N 0.443 120.796 120.400 -0.079 0.000 2.296 83 K HA 0.054 4.375 4.320 0.002 0.000 0.200 83 K C 1.649 178.217 176.600 -0.053 0.000 1.048 83 K CA 0.782 57.035 56.287 -0.056 0.000 0.966 83 K CB 0.168 32.640 32.500 -0.047 0.000 0.754 83 K HN 0.014 nan 8.250 nan 0.000 0.466 84 A N 0.559 123.340 122.820 -0.065 0.000 2.275 84 A HA 0.221 4.542 4.320 0.002 0.000 0.212 84 A C 0.985 178.535 177.584 -0.056 0.000 1.201 84 A CA 0.515 52.518 52.037 -0.057 0.000 0.843 84 A CB -0.138 18.825 19.000 -0.061 0.000 0.873 84 A HN 0.315 nan 8.150 nan 0.000 0.492 85 G N 0.009 108.772 108.800 -0.061 0.000 2.333 85 G HA2 -0.210 3.751 3.960 0.002 0.000 0.296 85 G HA3 -0.210 3.751 3.960 0.002 0.000 0.296 85 G C -0.197 174.668 174.900 -0.059 0.000 1.059 85 G CA 0.430 45.497 45.100 -0.055 0.000 1.050 85 G HN 0.530 nan 8.290 nan 0.000 0.508 86 I N 0.004 120.527 120.570 -0.079 0.000 2.390 86 I HA 0.290 4.461 4.170 0.002 0.000 0.283 86 I C -0.249 175.816 176.117 -0.087 0.000 1.016 86 I CA -0.769 60.483 61.300 -0.080 0.000 1.151 86 I CB 1.608 39.549 38.000 -0.098 0.000 1.293 86 I HN 0.026 nan 8.210 nan 0.000 0.458 87 E N 6.369 126.532 120.200 -0.063 0.000 1.998 87 E HA 0.447 4.798 4.350 0.002 0.000 0.257 87 E C -1.148 175.424 176.600 -0.047 0.000 1.038 87 E CA -0.190 56.176 56.400 -0.055 0.000 0.869 87 E CB 0.464 30.140 29.700 -0.039 0.000 1.135 87 E HN 0.280 nan 8.360 nan 0.000 0.430 88 L N 2.097 123.285 121.223 -0.058 0.000 2.381 88 L HA 0.384 4.725 4.340 0.002 0.000 0.268 88 L C -0.244 176.607 176.870 -0.032 0.000 0.997 88 L CA -0.809 54.008 54.840 -0.038 0.000 0.818 88 L CB 1.868 43.910 42.059 -0.028 0.000 1.310 88 L HN 0.231 nan 8.230 nan 0.000 0.416 89 D N 0.914 121.303 120.400 -0.017 0.000 2.357 89 D HA 0.188 4.829 4.640 0.002 0.000 0.242 89 D C 1.049 177.351 176.300 0.005 0.000 1.153 89 D CA -0.229 53.770 54.000 -0.001 0.000 0.918 89 D CB 1.024 41.820 40.800 -0.007 0.000 1.181 89 D HN 0.484 nan 8.370 nan 0.000 0.435 90 R N 1.281 121.815 120.500 0.056 0.000 2.235 90 R HA -0.059 4.282 4.340 0.002 0.000 0.213 90 R C 1.533 177.724 176.300 -0.182 0.000 1.059 90 R CA 0.919 57.075 56.100 0.093 0.000 0.997 90 R CB 0.013 30.483 30.300 0.284 0.000 0.884 90 R HN 0.279 nan 8.270 nan 0.000 0.462 91 K N 1.100 121.346 120.400 -0.257 0.000 2.062 91 K HA -0.047 4.274 4.320 0.002 0.000 0.205 91 K C 1.904 178.213 176.600 -0.485 0.000 1.051 91 K CA 0.947 56.858 56.287 -0.626 0.000 0.941 91 K CB 0.095 32.495 32.500 -0.166 0.000 0.719 91 K HN 0.089 nan 8.250 nan 0.000 0.440 92 I N 1.852 122.289 120.570 -0.222 0.000 2.202 92 I HA -0.247 3.924 4.170 0.002 0.000 0.242 92 I C 2.376 178.423 176.117 -0.116 0.000 1.091 92 I CA 1.194 62.410 61.300 -0.141 0.000 1.368 92 I CB -1.045 36.920 38.000 -0.059 0.000 1.058 92 I HN 0.258 nan 8.210 nan 0.000 0.410 93 L N 0.958 122.154 121.223 -0.044 0.000 1.971 93 L HA -0.228 4.113 4.340 0.002 0.000 0.215 93 L C 2.725 179.564 176.870 -0.051 0.000 1.072 93 L CA 1.817 56.720 54.840 0.105 0.000 0.758 93 L CB -0.870 41.343 42.059 0.257 0.000 0.889 93 L HN 0.204 nan 8.230 nan 0.000 0.433 94 A N -1.077 121.620 122.820 -0.205 0.000 2.125 94 A HA -0.180 4.141 4.320 0.002 0.000 0.219 94 A C 1.012 178.382 177.584 -0.356 0.000 1.156 94 A CA 1.100 52.957 52.037 -0.299 0.000 0.671 94 A CB -0.727 18.025 19.000 -0.412 0.000 0.794 94 A HN 0.482 nan 8.150 nan 0.000 0.459 98 V N 0.261 120.039 119.914 -0.227 0.000 3.212 98 V HA 0.148 4.269 4.120 0.002 0.000 0.244 98 V C 2.173 178.227 176.094 -0.068 0.000 1.151 98 V CA 1.452 63.681 62.300 -0.118 0.000 1.119 98 V CB 0.049 31.822 31.823 -0.084 0.000 0.838 98 V HN 0.545 nan 8.190 nan 0.000 0.470 99 R N 0.551 121.010 120.500 -0.067 0.000 2.062 99 R HA -0.066 4.275 4.340 0.002 0.000 0.229 99 R C 0.583 176.875 176.300 -0.013 0.000 1.128 99 R CA 1.699 57.779 56.100 -0.034 0.000 0.960 99 R CB 0.196 30.475 30.300 -0.035 0.000 0.855 99 R HN 0.396 nan 8.270 nan 0.000 0.432 100 D N -0.208 120.190 120.400 -0.003 0.000 2.513 100 D HA 0.169 4.810 4.640 0.002 0.000 0.295 100 D C -1.918 174.420 176.300 0.063 0.000 1.202 100 D CA -2.164 51.853 54.000 0.028 0.000 0.849 100 D CB 1.406 42.226 40.800 0.033 0.000 1.116 100 D HN 0.022 nan 8.370 nan 0.000 0.502 101 P HA -0.252 nan 4.420 nan 0.000 0.217 101 P C 1.369 178.767 177.300 0.163 0.000 1.148 101 P CA 1.119 64.283 63.100 0.107 0.000 0.834 101 P CB 0.517 32.260 31.700 0.072 0.000 0.783 102 Q N -0.071 119.793 119.800 0.106 0.000 2.020 102 Q HA -0.111 4.230 4.340 0.002 0.000 0.198 102 Q C 2.272 178.314 176.000 0.070 0.000 0.974 102 Q CA 1.716 57.570 55.803 0.085 0.000 0.829 102 Q CB -0.614 28.157 28.738 0.055 0.000 0.894 102 Q HN 0.113 nan 8.270 nan 0.000 0.433 103 A N 0.482 123.345 122.820 0.071 0.000 1.940 103 A HA -0.215 4.106 4.320 0.002 0.000 0.219 103 A C 1.871 179.494 177.584 0.065 0.000 1.176 103 A CA 1.426 53.495 52.037 0.054 0.000 0.631 103 A CB -1.060 17.975 19.000 0.058 0.000 0.814 103 A HN 0.623 nan 8.150 nan 0.000 0.446 104 F N 0.699 120.624 119.950 -0.041 0.000 2.095 104 F HA -0.194 4.334 4.527 0.002 0.000 0.298 104 F C 2.214 177.924 175.800 -0.149 0.000 1.104 104 F CA 2.203 60.161 58.000 -0.070 0.000 1.232 104 F CB -0.469 38.493 39.000 -0.064 0.000 0.987 104 F HN 0.448 nan 8.300 nan 0.000 0.475 105 E N -0.283 119.832 120.200 -0.142 0.000 2.130 105 E HA -0.302 4.049 4.350 0.002 0.000 0.196 105 E C 2.134 178.549 176.600 -0.308 0.000 0.998 105 E CA 1.721 57.920 56.400 -0.335 0.000 0.806 105 E CB -0.181 29.483 29.700 -0.060 0.000 0.738 105 E HN 0.628 nan 8.360 nan 0.000 0.459 106 Q N -0.360 119.340 119.800 -0.167 0.000 2.170 106 Q HA -0.128 4.213 4.340 0.002 0.000 0.203 106 Q C 2.272 178.177 176.000 -0.158 0.000 0.976 106 Q CA 1.376 57.103 55.803 -0.126 0.000 0.858 106 Q CB 0.155 28.856 28.738 -0.061 0.000 0.907 106 Q HN 0.233 nan 8.270 nan 0.000 0.433 107 V N 0.135 119.921 119.914 -0.213 0.000 2.453 107 V HA -0.179 3.942 4.120 0.002 0.000 0.247 107 V C 2.217 178.197 176.094 -0.190 0.000 1.048 107 V CA 1.016 63.216 62.300 -0.167 0.000 1.049 107 V CB -0.308 31.439 31.823 -0.127 0.000 0.672 107 V HN 0.153 nan 8.190 nan 0.000 0.457 108 V N 0.720 120.377 119.914 -0.429 0.000 2.220 108 V HA -0.284 3.837 4.120 0.002 0.000 0.246 108 V C 2.317 178.269 176.094 -0.238 0.000 1.049 108 V CA 2.334 64.359 62.300 -0.459 0.000 1.003 108 V CB -0.929 30.373 31.823 -0.868 0.000 0.634 108 V HN 0.550 nan 8.190 nan 0.000 0.444 109 N N -0.076 118.484 118.700 -0.233 0.000 2.334 109 N HA -0.181 4.560 4.740 0.002 0.000 0.187 109 N C 1.793 177.257 175.510 -0.076 0.000 1.016 109 N CA 1.069 54.047 53.050 -0.120 0.000 0.879 109 N CB -0.276 38.155 38.487 -0.093 0.000 0.965 109 N HN 0.369 nan 8.380 nan 0.000 0.438 110 K N 0.903 121.255 120.400 -0.080 0.000 2.137 110 K HA 0.087 4.408 4.320 0.002 0.000 0.202 110 K C 1.840 178.416 176.600 -0.040 0.000 1.052 110 K CA 0.302 56.556 56.287 -0.054 0.000 0.961 110 K CB -0.115 32.351 32.500 -0.056 0.000 0.741 110 K HN -0.056 nan 8.250 nan 0.000 0.452 111 V N 1.790 121.687 119.914 -0.028 0.000 2.323 111 V HA -0.183 3.938 4.120 0.002 0.000 0.244 111 V C 2.334 178.427 176.094 -0.002 0.000 1.041 111 V CA 1.527 63.824 62.300 -0.004 0.000 1.025 111 V CB -0.256 31.619 31.823 0.086 0.000 0.656 111 V HN 0.284 nan 8.190 nan 0.000 0.451 112 K N -0.094 120.301 120.400 -0.008 0.000 2.032 112 K HA -0.262 4.059 4.320 0.002 0.000 0.209 112 K C 2.121 178.717 176.600 -0.006 0.000 1.048 112 K CA 1.969 58.255 56.287 -0.003 0.000 0.927 112 K CB -0.255 32.240 32.500 -0.009 0.000 0.712 112 K HN 0.625 nan 8.250 nan 0.000 0.441 113 E N 0.923 121.113 120.200 -0.015 0.000 2.019 113 E HA -0.280 4.071 4.350 0.002 0.000 0.208 113 E C 1.991 178.583 176.600 -0.013 0.000 1.030 113 E CA 1.602 57.994 56.400 -0.014 0.000 0.856 113 E CB -0.234 29.455 29.700 -0.019 0.000 0.781 113 E HN 0.239 nan 8.360 nan 0.000 0.471 114 A N 1.260 124.069 122.820 -0.019 0.000 1.923 114 A HA -0.291 4.030 4.320 0.002 0.000 0.222 114 A C 2.375 179.950 177.584 -0.016 0.000 1.258 114 A CA 2.304 54.328 52.037 -0.020 0.000 0.670 114 A CB -1.298 17.684 19.000 -0.029 0.000 0.834 114 A HN 0.463 nan 8.150 nan 0.000 0.470 115 L N -1.198 120.018 121.223 -0.012 0.000 1.965 115 L HA -0.234 4.107 4.340 0.002 0.000 0.226 115 L C 1.132 177.999 176.870 -0.004 0.000 1.083 115 L CA 1.353 56.189 54.840 -0.007 0.000 0.790 115 L CB -0.670 41.391 42.059 0.003 0.000 0.898 115 L HN 0.459 nan 8.230 nan 0.000 0.439 116 Q N -0.225 119.574 119.800 -0.001 0.000 2.274 116 Q HA 0.142 4.483 4.340 0.002 0.000 0.280 116 Q C -0.823 175.175 176.000 -0.003 0.000 1.047 116 Q CA 0.391 56.194 55.803 -0.000 0.000 0.907 116 Q CB 0.906 29.645 28.738 0.002 0.000 1.171 116 Q HN 0.026 nan 8.270 nan 0.000 0.381 117 V N 4.418 124.330 119.914 -0.003 0.000 2.383 117 V HA 0.218 4.339 4.120 0.002 0.000 0.264 117 V C -0.701 175.392 176.094 -0.002 0.000 1.001 117 V CA -0.697 61.601 62.300 -0.004 0.000 0.828 117 V CB 0.384 32.204 31.823 -0.006 0.000 1.069 117 V HN 0.852 nan 8.190 nan 0.000 0.451 118 Q N 0.000 119.799 119.800 -0.002 0.000 2.315 118 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 118 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 118 Q CB 0.000 28.737 28.738 -0.001 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481