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 2qlx_1_A DATA FIRST_RESID -1 DATA SEQUENCE GDXTLEKHAF KXQLNPGXEA EYRKRHDEIW PELVDLLHQS GASDYSIHLD DATA SEQUENCE RETNTLFGVL TRPKDHTXAS LPDHPVXKKW WAHXADIXAT NPDNSPVQSD DATA SEQUENCE LVTLFHXP 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.955 3.960 -0.009 0.000 0.244 -1 G C 0.000 174.892 174.900 -0.014 0.000 0.946 -1 G CA 0.000 45.088 45.100 -0.020 0.000 0.502 3 L N 3.344 124.567 121.223 -0.001 0.000 2.350 3 L HA 0.637 4.972 4.340 -0.009 0.000 0.275 3 L C 0.669 177.521 176.870 -0.030 0.000 1.099 3 L CA -0.398 54.434 54.840 -0.013 0.000 0.808 3 L CB 0.765 42.811 42.059 -0.022 0.000 1.149 3 L HN 0.755 nan 8.230 nan 0.000 0.442 4 E N 2.273 122.452 120.200 -0.036 0.000 2.343 4 E HA 0.453 4.798 4.350 -0.009 0.000 0.270 4 E C -1.460 175.099 176.600 -0.067 0.000 0.895 4 E CA -1.210 55.160 56.400 -0.049 0.000 0.767 4 E CB 1.918 31.618 29.700 0.000 0.000 1.248 4 E HN 0.193 nan 8.360 nan 0.000 0.440 5 K N 1.893 122.232 120.400 -0.102 0.000 2.297 5 K HA 0.222 4.536 4.320 -0.009 0.000 0.286 5 K C -0.989 175.651 176.600 0.067 0.000 1.053 5 K CA -0.419 55.831 56.287 -0.062 0.000 0.940 5 K CB 0.625 33.045 32.500 -0.133 0.000 1.019 5 K HN 0.590 nan 8.250 nan 0.000 0.475 6 H N 0.489 119.545 119.070 -0.022 0.000 2.547 6 H HA 0.570 5.125 4.556 -0.002 0.000 0.342 6 H C -1.474 173.912 175.328 0.096 0.000 1.048 6 H CA -0.546 55.523 56.048 0.035 0.000 1.204 6 H CB 1.349 31.105 29.762 -0.011 0.000 1.493 6 H HN 0.660 nan 8.280 nan 0.000 0.511 7 A N 4.496 127.138 122.820 -0.296 0.000 2.423 7 A HA 0.767 5.082 4.320 -0.009 0.000 0.304 7 A C -1.543 175.914 177.584 -0.212 0.000 1.104 7 A CA -0.487 51.392 52.037 -0.264 0.000 0.757 7 A CB 0.918 19.984 19.000 0.110 0.000 1.313 7 A HN 0.709 nan 8.150 nan 0.000 0.423 8 F N -0.828 119.025 119.950 -0.161 0.000 2.713 8 F HA 0.774 5.295 4.527 -0.009 0.000 0.311 8 F C -0.552 175.298 175.800 0.084 0.000 1.141 8 F CA -1.032 56.930 58.000 -0.062 0.000 0.939 8 F CB 1.289 40.228 39.000 -0.102 0.000 1.325 8 F HN 0.768 nan 8.300 nan 0.000 0.453 12 L N 3.289 124.449 121.223 -0.106 0.000 2.325 12 L HA 0.633 4.967 4.340 -0.009 0.000 0.279 12 L C -0.606 176.220 176.870 -0.073 0.000 1.054 12 L CA -0.063 54.700 54.840 -0.128 0.000 0.804 12 L CB 1.132 43.051 42.059 -0.233 0.000 1.200 12 L HN 0.734 nan 8.230 nan 0.000 0.436 13 N N 4.382 123.053 118.700 -0.048 0.000 2.479 13 N HA 0.190 4.925 4.740 -0.009 0.000 0.257 13 N C -2.398 173.092 175.510 -0.033 0.000 1.232 13 N CA -1.161 51.870 53.050 -0.033 0.000 0.920 13 N CB -0.126 38.349 38.487 -0.021 0.000 1.105 13 N HN 0.446 nan 8.380 nan 0.000 0.444 14 P HA 0.117 nan 4.420 nan 0.000 0.264 14 P C 0.524 177.814 177.300 -0.017 0.000 1.183 14 P CA 0.825 63.911 63.100 -0.023 0.000 0.763 14 P CB 0.118 31.807 31.700 -0.018 0.000 0.807 18 A N 1.225 124.079 122.820 0.057 0.000 1.877 18 A HA -0.173 4.142 4.320 -0.009 0.000 0.216 18 A C 1.985 179.613 177.584 0.073 0.000 1.186 18 A CA 2.051 54.123 52.037 0.058 0.000 0.620 18 A CB -0.583 18.439 19.000 0.037 0.000 0.822 18 A HN 0.322 nan 8.150 nan 0.000 0.443 19 E N -1.137 119.105 120.200 0.069 0.000 2.077 19 E HA -0.198 4.147 4.350 -0.009 0.000 0.193 19 E C 1.746 178.399 176.600 0.090 0.000 0.989 19 E CA 1.538 57.972 56.400 0.056 0.000 0.800 19 E CB -0.545 29.174 29.700 0.030 0.000 0.746 19 E HN 0.661 nan 8.360 nan 0.000 0.452 20 Y N 0.871 121.176 120.300 0.009 0.000 2.145 20 Y HA -0.180 4.365 4.550 -0.010 0.000 0.286 20 Y C 2.481 178.464 175.900 0.138 0.000 1.145 20 Y CA 2.298 60.435 58.100 0.061 0.000 1.148 20 Y CB -0.115 38.352 38.460 0.012 0.000 0.981 20 Y HN -0.034 nan 8.280 nan 0.000 0.507 21 R N 0.721 121.355 120.500 0.223 0.000 2.081 21 R HA -0.223 4.112 4.340 -0.009 0.000 0.235 21 R C 2.438 178.790 176.300 0.087 0.000 1.131 21 R CA 2.015 58.192 56.100 0.129 0.000 0.960 21 R CB -0.315 30.043 30.300 0.097 0.000 0.856 21 R HN 0.378 nan 8.270 nan 0.000 0.436 22 K N 0.389 120.830 120.400 0.069 0.000 2.057 22 K HA -0.157 4.158 4.320 -0.009 0.000 0.207 22 K C 2.089 178.718 176.600 0.048 0.000 1.049 22 K CA 1.420 57.738 56.287 0.053 0.000 0.931 22 K CB -0.055 32.472 32.500 0.045 0.000 0.714 22 K HN 0.133 nan 8.250 nan 0.000 0.440 23 R N -0.650 119.859 120.500 0.014 0.000 2.096 23 R HA -0.123 4.212 4.340 -0.009 0.000 0.235 23 R C 2.163 178.442 176.300 -0.034 0.000 1.127 23 R CA 1.749 57.835 56.100 -0.025 0.000 0.968 23 R CB -0.359 29.809 30.300 -0.220 0.000 0.861 23 R HN 0.424 nan 8.270 nan 0.000 0.440 24 H N 0.098 119.129 119.070 -0.066 0.000 2.436 24 H HA -0.024 4.526 4.556 -0.010 0.000 0.294 24 H C 1.469 176.768 175.328 -0.049 0.000 1.048 24 H CA 1.141 57.150 56.048 -0.066 0.000 1.353 24 H CB 0.018 29.665 29.762 -0.192 0.000 1.414 24 H HN 0.122 nan 8.280 nan 0.000 0.536 25 D N 0.746 121.190 120.400 0.073 0.000 2.182 25 D HA -0.124 4.511 4.640 -0.009 0.000 0.201 25 D C 0.758 177.080 176.300 0.037 0.000 0.986 25 D CA 1.185 55.211 54.000 0.043 0.000 0.847 25 D CB -0.093 40.733 40.800 0.043 0.000 0.942 25 D HN 0.571 nan 8.370 nan 0.000 0.467 26 E N 0.063 120.297 120.200 0.056 0.000 2.423 26 E HA 0.168 4.512 4.350 -0.009 0.000 0.198 26 E C 0.451 177.108 176.600 0.095 0.000 1.038 26 E CA -0.409 56.045 56.400 0.089 0.000 1.011 26 E CB 0.544 30.321 29.700 0.129 0.000 1.118 26 E HN 0.265 nan 8.360 nan 0.000 0.451 27 I N 1.766 122.315 120.570 -0.035 0.000 2.845 27 I HA -0.116 4.048 4.170 -0.009 0.000 0.296 27 I C -0.033 176.006 176.117 -0.130 0.000 1.216 27 I CA -0.288 60.844 61.300 -0.280 0.000 1.438 27 I CB 0.397 38.128 38.000 -0.448 0.000 1.342 27 I HN 0.130 nan 8.210 nan 0.000 0.577 28 W N 9.077 130.202 121.300 -0.293 0.000 2.251 28 W HA 0.200 4.853 4.660 -0.011 0.000 0.327 28 W C -1.329 175.057 176.519 -0.221 0.000 1.361 28 W CA -2.340 54.889 57.345 -0.194 0.000 1.234 28 W CB -0.817 28.549 29.460 -0.158 0.000 1.212 28 W HN 0.473 nan 8.180 nan 0.000 0.557 29 P HA -0.250 nan 4.420 nan 0.000 0.218 29 P C 1.282 178.563 177.300 -0.031 0.000 1.148 29 P CA 2.256 65.350 63.100 -0.011 0.000 0.822 29 P CB 0.133 31.833 31.700 -0.001 0.000 0.784 30 E N -0.022 120.181 120.200 0.006 0.000 2.204 30 E HA -0.147 4.197 4.350 -0.009 0.000 0.194 30 E C 2.024 178.582 176.600 -0.069 0.000 0.989 30 E CA 0.773 57.161 56.400 -0.019 0.000 0.824 30 E CB -1.184 28.514 29.700 -0.003 0.000 0.756 30 E HN 0.185 nan 8.360 nan 0.000 0.477 31 L N 1.466 122.641 121.223 -0.079 0.000 2.072 31 L HA -0.085 4.249 4.340 -0.009 0.000 0.205 31 L C 2.450 179.129 176.870 -0.320 0.000 1.079 31 L CA 1.103 55.787 54.840 -0.260 0.000 0.752 31 L CB -0.483 41.266 42.059 -0.517 0.000 0.906 31 L HN -0.064 nan 8.230 nan 0.000 0.436 32 V N 0.149 119.874 119.914 -0.314 0.000 2.282 32 V HA -0.334 3.781 4.120 -0.009 0.000 0.249 32 V C 2.298 178.142 176.094 -0.416 0.000 1.057 32 V CA 2.077 64.139 62.300 -0.396 0.000 1.032 32 V CB -0.856 30.776 31.823 -0.317 0.000 0.645 32 V HN 0.448 nan 8.190 nan 0.000 0.447 33 D N -0.285 119.991 120.400 -0.206 0.000 2.117 33 D HA -0.148 4.487 4.640 -0.009 0.000 0.197 33 D C 1.924 178.167 176.300 -0.096 0.000 0.987 33 D CA 1.192 55.142 54.000 -0.084 0.000 0.829 33 D CB -0.355 40.423 40.800 -0.037 0.000 0.961 33 D HN 0.379 nan 8.370 nan 0.000 0.460 34 L N 0.406 121.527 121.223 -0.169 0.000 2.017 34 L HA -0.085 4.250 4.340 -0.009 0.000 0.208 34 L C 2.096 178.860 176.870 -0.176 0.000 1.073 34 L CA 1.386 56.094 54.840 -0.219 0.000 0.745 34 L CB -0.534 41.297 42.059 -0.380 0.000 0.894 34 L HN 0.010 nan 8.230 nan 0.000 0.432 35 L N -1.124 119.979 121.223 -0.200 0.000 2.017 35 L HA -0.267 4.068 4.340 -0.009 0.000 0.208 35 L C 2.536 179.388 176.870 -0.029 0.000 1.073 35 L CA 1.719 56.475 54.840 -0.140 0.000 0.745 35 L CB -0.824 41.144 42.059 -0.152 0.000 0.894 35 L HN 0.426 nan 8.230 nan 0.000 0.432 36 H N -0.708 118.330 119.070 -0.054 0.000 2.290 36 H HA -0.225 4.324 4.556 -0.012 0.000 0.298 36 H C 2.445 177.752 175.328 -0.036 0.000 1.087 36 H CA 1.402 57.428 56.048 -0.036 0.000 1.291 36 H CB 0.060 29.804 29.762 -0.030 0.000 1.369 36 H HN 0.401 nan 8.280 nan 0.000 0.492 37 Q N 0.202 120.057 119.800 0.092 0.000 2.135 37 Q HA -0.152 4.182 4.340 -0.009 0.000 0.204 37 Q C 2.514 178.528 176.000 0.023 0.000 0.981 37 Q CA 1.738 57.563 55.803 0.038 0.000 0.856 37 Q CB -0.027 28.717 28.738 0.010 0.000 0.902 37 Q HN 0.452 nan 8.270 nan 0.000 0.425 38 S N -1.360 114.345 115.700 0.008 0.000 2.515 38 S HA 0.097 4.561 4.470 -0.009 0.000 0.231 38 S C 1.385 176.010 174.600 0.040 0.000 0.987 38 S CA 0.620 58.829 58.200 0.015 0.000 0.936 38 S CB 0.430 63.622 63.200 -0.014 0.000 0.766 38 S HN 0.546 nan 8.310 nan 0.000 0.528 39 G N 0.083 108.904 108.800 0.035 0.000 2.184 39 G HA2 0.032 3.987 3.960 -0.009 0.000 0.206 39 G HA3 0.032 3.987 3.960 -0.009 0.000 0.206 39 G C 0.116 175.019 174.900 0.005 0.000 0.995 39 G CA -0.230 44.891 45.100 0.034 0.000 0.651 39 G HN 1.206 nan 8.290 nan 0.000 0.511 40 A N 0.431 123.252 122.820 0.001 0.000 2.366 40 A HA 0.839 5.154 4.320 -0.009 0.000 0.272 40 A C 0.634 178.282 177.584 0.106 0.000 1.135 40 A CA 0.906 52.931 52.037 -0.020 0.000 0.804 40 A CB 0.627 19.566 19.000 -0.101 0.000 1.064 40 A HN 1.949 nan 8.150 nan 0.000 0.499 41 S N 0.956 116.702 115.700 0.077 0.000 2.651 41 S HA 0.582 5.046 4.470 -0.009 0.000 0.279 41 S C -0.506 174.165 174.600 0.119 0.000 1.148 41 S CA -0.152 58.127 58.200 0.131 0.000 0.837 41 S CB 1.328 64.555 63.200 0.046 0.000 1.138 41 S HN 0.979 nan 8.310 nan 0.000 0.478 42 D N -0.089 120.393 120.400 0.136 0.000 2.697 42 D HA -0.205 4.429 4.640 -0.009 0.000 0.238 42 D C -1.079 175.319 176.300 0.163 0.000 1.152 42 D CA 0.778 54.846 54.000 0.115 0.000 0.666 42 D CB -1.266 39.575 40.800 0.068 0.000 1.037 42 D HN 0.581 nan 8.370 nan 0.000 0.423 43 Y N 1.108 121.419 120.300 0.019 0.000 2.341 43 Y HA 0.537 5.085 4.550 -0.002 0.000 0.340 43 Y C -0.197 175.673 175.900 -0.049 0.000 0.997 43 Y CA -1.234 56.864 58.100 -0.004 0.000 1.149 43 Y CB 0.682 39.154 38.460 0.020 0.000 1.171 43 Y HN 0.112 nan 8.280 nan 0.000 0.494 44 S N 6.304 122.049 115.700 0.076 0.000 2.570 44 S HA 0.858 5.322 4.470 -0.009 0.000 0.286 44 S C -1.137 173.208 174.600 -0.424 0.000 1.099 44 S CA -0.862 57.196 58.200 -0.236 0.000 0.913 44 S CB 1.988 65.120 63.200 -0.113 0.000 1.085 44 S HN 0.503 nan 8.310 nan 0.000 0.480 45 I N 2.288 122.456 120.570 -0.671 0.000 2.582 45 I HA 0.495 4.660 4.170 -0.009 0.000 0.292 45 I C -0.827 174.863 176.117 -0.711 0.000 1.066 45 I CA -0.637 60.334 61.300 -0.547 0.000 1.053 45 I CB 2.069 39.881 38.000 -0.312 0.000 1.241 45 I HN 0.680 nan 8.210 nan 0.000 0.421 46 H N 5.307 124.311 119.070 -0.109 0.000 2.771 46 H HA 0.433 4.983 4.556 -0.010 0.000 0.361 46 H C -1.381 173.938 175.328 -0.015 0.000 1.108 46 H CA -0.833 55.206 56.048 -0.015 0.000 1.201 46 H CB 3.061 32.890 29.762 0.112 0.000 1.681 46 H HN 0.292 nan 8.280 nan 0.000 0.534 47 L N 2.582 123.839 121.223 0.057 0.000 2.282 47 L HA 0.231 4.566 4.340 -0.009 0.000 0.288 47 L C -0.134 176.748 176.870 0.020 0.000 1.033 47 L CA -0.370 54.461 54.840 -0.014 0.000 0.807 47 L CB 1.084 43.097 42.059 -0.076 0.000 1.209 47 L HN 0.551 nan 8.230 nan 0.000 0.423 48 D N 3.565 123.968 120.400 0.003 0.000 2.365 48 D HA 0.200 4.834 4.640 -0.009 0.000 0.237 48 D C 0.982 177.267 176.300 -0.024 0.000 1.190 48 D CA 0.036 54.029 54.000 -0.011 0.000 0.867 48 D CB 0.746 41.533 40.800 -0.022 0.000 1.050 48 D HN 0.553 nan 8.370 nan 0.000 0.491 49 R N 2.493 122.981 120.500 -0.020 0.000 2.148 49 R HA -0.107 4.228 4.340 -0.009 0.000 0.227 49 R C 1.652 177.938 176.300 -0.024 0.000 1.103 49 R CA 0.854 56.939 56.100 -0.024 0.000 0.983 49 R CB 0.133 30.423 30.300 -0.016 0.000 0.874 49 R HN 0.588 nan 8.270 nan 0.000 0.451 50 E N 0.259 120.446 120.200 -0.023 0.000 2.072 50 E HA -0.149 4.196 4.350 -0.009 0.000 0.191 50 E C 1.157 177.742 176.600 -0.024 0.000 0.985 50 E CA 1.724 58.110 56.400 -0.022 0.000 0.801 50 E CB 0.254 29.940 29.700 -0.023 0.000 0.750 50 E HN 0.373 nan 8.360 nan 0.000 0.452 51 T N -3.597 110.941 114.554 -0.027 0.000 3.040 51 T HA 0.200 4.545 4.350 -0.009 0.000 0.266 51 T C 0.282 174.964 174.700 -0.031 0.000 1.005 51 T CA 0.285 62.369 62.100 -0.026 0.000 0.906 51 T CB -0.195 68.657 68.868 -0.026 0.000 1.082 51 T HN 0.286 nan 8.240 nan 0.000 0.531 52 N N 0.996 119.673 118.700 -0.038 0.000 2.714 52 N HA -0.138 4.597 4.740 -0.009 0.000 0.250 52 N C -0.895 174.580 175.510 -0.058 0.000 1.117 52 N CA 0.804 53.822 53.050 -0.053 0.000 0.719 52 N CB -1.547 36.908 38.487 -0.053 0.000 1.081 52 N HN 0.443 nan 8.380 nan 0.000 0.557 53 T N 1.171 115.701 114.554 -0.040 0.000 2.851 53 T HA 0.394 4.739 4.350 -0.009 0.000 0.298 53 T C 0.468 175.152 174.700 -0.028 0.000 0.977 53 T CA -0.118 61.966 62.100 -0.026 0.000 1.126 53 T CB 1.051 69.913 68.868 -0.010 0.000 0.916 53 T HN 0.108 nan 8.240 nan 0.000 0.529 54 L N 3.835 125.037 121.223 -0.034 0.000 2.295 54 L HA 0.535 4.869 4.340 -0.009 0.000 0.285 54 L C -0.461 176.440 176.870 0.052 0.000 1.035 54 L CA -0.919 53.894 54.840 -0.045 0.000 0.806 54 L CB 0.834 42.806 42.059 -0.146 0.000 1.214 54 L HN 0.569 nan 8.230 nan 0.000 0.426 55 F N 2.767 122.661 119.950 -0.092 0.000 2.388 55 F HA 0.731 5.253 4.527 -0.007 0.000 0.358 55 F C 0.281 175.980 175.800 -0.168 0.000 1.122 55 F CA -1.018 56.907 58.000 -0.125 0.000 1.056 55 F CB 1.102 40.067 39.000 -0.058 0.000 1.155 55 F HN 0.328 nan 8.300 nan 0.000 0.461 56 G N 4.672 112.967 108.800 -0.842 0.000 2.388 56 G HA2 0.603 4.558 3.960 -0.009 0.000 0.330 56 G HA3 0.603 4.558 3.960 -0.009 0.000 0.330 56 G C -1.960 172.208 174.900 -1.219 0.000 1.142 56 G CA -0.866 43.596 45.100 -1.064 0.000 0.908 56 G HN 0.823 nan 8.290 nan 0.000 0.473 57 V N 2.969 122.495 119.914 -0.646 0.000 2.808 57 V HA 0.792 4.906 4.120 -0.009 0.000 0.308 57 V C -1.223 174.842 176.094 -0.048 0.000 1.099 57 V CA -0.618 61.447 62.300 -0.393 0.000 0.920 57 V CB 1.723 33.290 31.823 -0.427 0.000 1.014 57 V HN 1.087 nan 8.190 nan 0.000 0.425 58 L N 3.388 124.597 121.223 -0.023 0.000 2.491 58 L HA 0.886 5.221 4.340 -0.009 0.000 0.254 58 L C -0.437 176.431 176.870 -0.004 0.000 1.048 58 L CA -0.401 54.438 54.840 -0.003 0.000 0.855 58 L CB 1.794 43.746 42.059 -0.178 0.000 1.466 58 L HN 0.435 nan 8.230 nan 0.000 0.409 59 T N 1.218 115.765 114.554 -0.012 0.000 2.824 59 T HA 0.849 5.193 4.350 -0.009 0.000 0.280 59 T C -0.672 174.006 174.700 -0.037 0.000 0.995 59 T CA -0.608 61.474 62.100 -0.031 0.000 1.009 59 T CB 1.013 69.863 68.868 -0.029 0.000 0.955 59 T HN 0.918 nan 8.240 nan 0.000 0.452 60 R N 2.037 122.510 120.500 -0.045 0.000 2.680 60 R HA 0.563 4.898 4.340 -0.009 0.000 0.269 60 R C -3.386 172.912 176.300 -0.002 0.000 1.026 60 R CA -2.209 53.863 56.100 -0.047 0.000 0.889 60 R CB 1.057 31.264 30.300 -0.156 0.000 1.241 60 R HN 0.268 nan 8.270 nan 0.000 0.463 61 P HA 0.084 nan 4.420 nan 0.000 0.272 61 P C -0.316 177.049 177.300 0.108 0.000 1.223 61 P CA -0.361 62.770 63.100 0.053 0.000 0.784 61 P CB 0.941 32.667 31.700 0.042 0.000 0.923 62 K N 1.420 121.861 120.400 0.068 0.000 2.089 62 K HA -0.176 4.138 4.320 -0.009 0.000 0.210 62 K C 1.107 177.724 176.600 0.028 0.000 1.048 62 K CA 1.994 58.324 56.287 0.071 0.000 0.926 62 K CB -0.725 31.792 32.500 0.028 0.000 0.714 62 K HN 0.618 nan 8.250 nan 0.000 0.448 63 D N 0.233 120.621 120.400 -0.020 0.000 2.889 63 D HA -0.031 4.604 4.640 -0.009 0.000 0.243 63 D C -0.261 175.959 176.300 -0.134 0.000 1.270 63 D CA -0.509 53.425 54.000 -0.109 0.000 0.838 63 D CB -1.064 39.699 40.800 -0.063 0.000 1.040 63 D HN 0.402 nan 8.370 nan 0.000 0.480 64 H N -1.182 117.862 119.070 -0.043 0.000 2.703 64 H HA 0.465 5.013 4.556 -0.013 0.000 0.377 64 H C 0.594 175.895 175.328 -0.044 0.000 1.392 64 H CA -0.300 55.719 56.048 -0.047 0.000 1.458 64 H CB 0.303 30.023 29.762 -0.070 0.000 1.529 64 H HN 0.061 nan 8.280 nan 0.000 0.619 68 S N -0.027 115.708 115.700 0.057 0.000 2.527 68 S HA 0.136 4.601 4.470 -0.009 0.000 0.222 68 S C 1.740 176.383 174.600 0.072 0.000 0.985 68 S CA 0.883 59.118 58.200 0.058 0.000 0.921 68 S CB -0.569 62.658 63.200 0.045 0.000 0.772 68 S HN 0.450 nan 8.310 nan 0.000 0.529 69 L N 1.314 122.572 121.223 0.059 0.000 2.083 69 L HA 0.020 4.355 4.340 -0.009 0.000 0.209 69 L C -0.776 176.094 176.870 -0.002 0.000 1.083 69 L CA 1.121 55.968 54.840 0.011 0.000 0.752 69 L CB -1.423 40.613 42.059 -0.038 0.000 0.899 69 L HN 0.281 nan 8.230 nan 0.000 0.433 70 P HA -0.153 nan 4.420 nan 0.000 0.219 70 P C 0.630 178.017 177.300 0.145 0.000 1.146 70 P CA 1.267 64.509 63.100 0.236 0.000 0.808 70 P CB -0.004 31.910 31.700 0.357 0.000 0.779 71 D N -3.082 117.378 120.400 0.100 0.000 2.340 71 D HA -0.030 4.605 4.640 -0.009 0.000 0.220 71 D C 0.353 176.673 176.300 0.034 0.000 1.039 71 D CA 0.405 54.446 54.000 0.068 0.000 0.866 71 D CB -0.555 40.275 40.800 0.049 0.000 0.913 71 D HN 0.330 nan 8.370 nan 0.000 0.523 72 H N 1.401 120.443 119.070 -0.047 0.000 2.562 72 H HA 0.106 4.655 4.556 -0.012 0.000 0.314 72 H C -1.242 174.048 175.328 -0.062 0.000 1.079 72 H CA -1.513 54.501 56.048 -0.058 0.000 1.349 72 H CB 1.719 31.430 29.762 -0.084 0.000 1.432 72 H HN -0.209 nan 8.280 nan 0.000 0.479 73 P HA -0.186 nan 4.420 nan 0.000 0.217 73 P C 0.399 177.799 177.300 0.167 0.000 1.148 73 P CA 0.650 63.790 63.100 0.068 0.000 0.828 73 P CB 0.305 32.003 31.700 -0.004 0.000 0.783 77 K N 1.134 121.662 120.400 0.214 0.000 2.057 77 K HA -0.084 4.230 4.320 -0.009 0.000 0.207 77 K C 1.615 178.500 176.600 0.473 0.000 1.049 77 K CA 1.690 58.182 56.287 0.341 0.000 0.931 77 K CB -0.045 32.677 32.500 0.370 0.000 0.714 77 K HN 0.286 nan 8.250 nan 0.000 0.440 78 W N 0.416 121.810 121.300 0.156 0.000 2.358 78 W HA -0.225 4.432 4.660 -0.004 0.000 0.303 78 W C 0.984 177.576 176.519 0.121 0.000 1.208 78 W CA 0.980 58.239 57.345 -0.143 0.000 1.274 78 W CB -0.150 29.060 29.460 -0.416 0.000 1.138 78 W HN 0.197 nan 8.180 nan 0.000 0.515 79 W N 0.538 121.909 121.300 0.119 0.000 2.358 79 W HA -0.130 4.524 4.660 -0.009 0.000 0.303 79 W C 2.754 179.259 176.519 -0.024 0.000 1.208 79 W CA 1.960 59.313 57.345 0.013 0.000 1.274 79 W CB -1.691 27.827 29.460 0.095 0.000 1.138 79 W HN -0.022 nan 8.180 nan 0.000 0.515 80 A N -0.482 122.507 122.820 0.281 0.000 1.902 80 A HA -0.191 4.123 4.320 -0.009 0.000 0.217 80 A C 1.244 178.901 177.584 0.123 0.000 1.181 80 A CA 1.698 53.843 52.037 0.180 0.000 0.623 80 A CB -1.313 17.799 19.000 0.188 0.000 0.818 80 A HN 0.351 nan 8.150 nan 0.000 0.443 84 D N 1.278 121.638 120.400 -0.067 0.000 2.350 84 D HA 0.034 4.669 4.640 -0.009 0.000 0.216 84 D C 0.875 177.147 176.300 -0.046 0.000 0.968 84 D CA 1.218 55.188 54.000 -0.050 0.000 0.894 84 D CB -0.353 40.416 40.800 -0.052 0.000 0.909 84 D HN 0.807 nan 8.370 nan 0.000 0.520 88 T N 0.122 114.640 114.554 -0.060 0.000 2.916 88 T HA 0.720 5.064 4.350 -0.009 0.000 0.292 88 T C -0.210 174.444 174.700 -0.077 0.000 1.055 88 T CA -0.962 61.084 62.100 -0.091 0.000 1.009 88 T CB 1.407 70.223 68.868 -0.088 0.000 1.118 88 T HN 0.514 nan 8.240 nan 0.000 0.497 89 N N 1.559 120.196 118.700 -0.104 0.000 2.379 89 N HA 0.297 5.032 4.740 -0.009 0.000 0.260 89 N C -1.688 173.791 175.510 -0.051 0.000 1.254 89 N CA -1.796 51.209 53.050 -0.076 0.000 0.958 89 N CB 0.382 38.810 38.487 -0.098 0.000 1.208 89 N HN 0.402 nan 8.380 nan 0.000 0.532 90 P HA -0.150 nan 4.420 nan 0.000 0.217 90 P C 0.210 177.513 177.300 0.004 0.000 1.151 90 P CA 1.408 64.503 63.100 -0.008 0.000 0.849 90 P CB 0.048 31.747 31.700 -0.001 0.000 0.787 91 D N -2.891 117.510 120.400 0.001 0.000 2.325 91 D HA -0.010 4.625 4.640 -0.009 0.000 0.234 91 D C 0.439 176.776 176.300 0.063 0.000 1.122 91 D CA -0.319 53.707 54.000 0.043 0.000 0.850 91 D CB -1.039 39.800 40.800 0.066 0.000 0.921 91 D HN -0.034 nan 8.370 nan 0.000 0.513 92 N N -0.724 117.981 118.700 0.010 0.000 2.972 92 N HA -0.185 4.550 4.740 -0.009 0.000 0.225 92 N C -0.528 174.888 175.510 -0.157 0.000 0.883 92 N CA 1.159 54.215 53.050 0.009 0.000 1.010 92 N CB -1.602 36.974 38.487 0.148 0.000 1.052 92 N HN 0.538 nan 8.380 nan 0.000 0.598 93 S N 0.776 116.255 115.700 -0.369 0.000 2.576 93 S HA 0.469 4.934 4.470 -0.009 0.000 0.276 93 S C -2.404 171.796 174.600 -0.666 0.000 1.339 93 S CA -0.967 56.602 58.200 -1.052 0.000 1.039 93 S CB 1.542 64.057 63.200 -1.141 0.000 0.902 93 S HN 0.084 nan 8.310 nan 0.000 0.516 94 P HA 0.088 nan 4.420 nan 0.000 0.268 94 P C -0.317 176.857 177.300 -0.209 0.000 1.205 94 P CA -0.364 62.548 63.100 -0.314 0.000 0.771 94 P CB 0.275 31.869 31.700 -0.177 0.000 0.858 95 V N 4.203 124.048 119.914 -0.115 0.000 2.540 95 V HA 0.020 4.134 4.120 -0.009 0.000 0.297 95 V C 0.752 176.836 176.094 -0.017 0.000 1.024 95 V CA 0.912 63.174 62.300 -0.063 0.000 1.105 95 V CB -0.559 31.242 31.823 -0.036 0.000 0.938 95 V HN 0.621 nan 8.190 nan 0.000 0.482 96 Q N 3.562 123.362 119.800 -0.000 0.000 2.340 96 Q HA 0.572 4.907 4.340 -0.009 0.000 0.276 96 Q C -1.482 174.562 176.000 0.073 0.000 1.048 96 Q CA -0.451 55.392 55.803 0.066 0.000 0.832 96 Q CB 2.417 31.175 28.738 0.033 0.000 1.373 96 Q HN 0.737 nan 8.270 nan 0.000 0.409 97 S N 1.881 117.654 115.700 0.122 0.000 2.548 97 S HA 0.407 4.872 4.470 -0.009 0.000 0.286 97 S C -1.486 173.214 174.600 0.166 0.000 1.098 97 S CA -0.854 57.414 58.200 0.112 0.000 0.930 97 S CB 1.529 64.778 63.200 0.082 0.000 1.070 97 S HN 0.592 nan 8.310 nan 0.000 0.480 98 D N 1.344 121.838 120.400 0.156 0.000 2.345 98 D HA 0.490 5.125 4.640 -0.009 0.000 0.247 98 D C -0.434 175.948 176.300 0.137 0.000 1.108 98 D CA -0.041 54.072 54.000 0.189 0.000 0.894 98 D CB 0.581 41.512 40.800 0.218 0.000 1.203 98 D HN 0.154 nan 8.370 nan 0.000 0.430 99 L N 1.025 122.320 121.223 0.120 0.000 2.352 99 L HA 0.433 4.768 4.340 -0.009 0.000 0.269 99 L C -0.204 176.725 176.870 0.098 0.000 1.034 99 L CA -0.926 53.970 54.840 0.092 0.000 0.806 99 L CB 1.704 43.818 42.059 0.092 0.000 1.244 99 L HN 0.097 nan 8.230 nan 0.000 0.447 100 V N 0.665 120.628 119.914 0.081 0.000 2.394 100 V HA 0.432 4.547 4.120 -0.009 0.000 0.282 100 V C -0.177 175.969 176.094 0.087 0.000 1.031 100 V CA -0.275 62.077 62.300 0.087 0.000 0.881 100 V CB 1.640 33.505 31.823 0.069 0.000 0.982 100 V HN 0.814 nan 8.190 nan 0.000 0.451 101 T N 8.687 123.300 114.554 0.099 0.000 2.779 101 T HA 0.302 4.647 4.350 -0.009 0.000 0.296 101 T C 1.011 175.776 174.700 0.109 0.000 0.938 101 T CA 0.042 62.205 62.100 0.105 0.000 1.119 101 T CB 0.655 69.580 68.868 0.095 0.000 0.891 101 T HN 0.625 nan 8.240 nan 0.000 0.526 102 L N 2.486 123.788 121.223 0.132 0.000 2.638 102 L HA 0.461 4.796 4.340 -0.009 0.000 0.232 102 L C -0.090 176.924 176.870 0.239 0.000 1.099 102 L CA 0.124 55.050 54.840 0.143 0.000 0.883 102 L CB 0.322 42.444 42.059 0.104 0.000 1.136 102 L HN 0.529 nan 8.230 nan 0.000 0.492 103 F N 0.134 120.124 119.950 0.067 0.000 2.654 103 F HA 0.470 4.993 4.527 -0.006 0.000 0.314 103 F C -0.975 174.909 175.800 0.141 0.000 1.116 103 F CA -0.913 57.132 58.000 0.074 0.000 1.017 103 F CB 1.051 40.075 39.000 0.040 0.000 1.285 103 F HN -0.159 nan 8.300 nan 0.000 0.448 106 P HA 0.000 nan 4.420 nan 0.000 0.216 106 P CA 0.000 62.921 63.100 -0.298 0.000 0.800 106 P CB 0.000 31.623 31.700 -0.128 0.000 0.726