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 3fb5_1_C DATA FIRST_RESID 25 DATA SEQUENCE QWRAAGAATV LLVIVLLAGS YLAVLAERGA PGAQLITYPR ALWWSVETAT DATA SEQUENCE TVGYGDLYPV TLWGRCVAVV VMVAGITSFG LVTAALATWF 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 25 Q HA 0.000 nan 4.340 nan 0.000 0.214 25 Q C 0.000 175.972 176.000 -0.047 0.000 1.003 25 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 25 Q CB 0.000 28.793 28.738 0.092 0.000 1.108 26 W N 0.770 122.026 121.300 -0.074 0.000 3.292 26 W HA 0.546 5.206 4.660 -0.000 0.000 0.263 26 W C 1.932 178.406 176.519 -0.074 0.000 1.318 26 W CA 1.470 58.748 57.345 -0.111 0.000 1.663 26 W CB -0.571 28.812 29.460 -0.129 0.000 1.114 26 W HN 1.034 nan 8.180 nan 0.000 0.706 27 R N -0.819 119.652 120.500 -0.049 0.000 2.140 27 R HA 0.480 4.820 4.340 -0.000 0.000 0.200 27 R C 2.433 178.710 176.300 -0.038 0.000 1.069 27 R CA 1.509 57.586 56.100 -0.039 0.000 1.088 27 R CB -1.144 29.141 30.300 -0.025 0.000 1.012 27 R HN 0.790 nan 8.270 nan 0.000 0.500 28 A N 1.053 123.855 122.820 -0.030 0.000 1.972 28 A HA 0.268 4.588 4.320 -0.000 0.000 0.219 28 A C 2.623 180.183 177.584 -0.040 0.000 1.169 28 A CA 2.019 54.041 52.037 -0.026 0.000 0.635 28 A CB -0.601 18.392 19.000 -0.012 0.000 0.810 28 A HN 0.872 nan 8.150 nan 0.000 0.446 29 A N -0.754 122.034 122.820 -0.054 0.000 1.862 29 A HA 0.329 4.649 4.320 -0.000 0.000 0.211 29 A C 2.454 179.987 177.584 -0.084 0.000 1.220 29 A CA 1.399 53.392 52.037 -0.072 0.000 0.616 29 A CB -1.493 17.456 19.000 -0.085 0.000 0.878 29 A HN 0.752 nan 8.150 nan 0.000 0.453 30 G N 0.110 108.861 108.800 -0.082 0.000 2.547 30 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.221 30 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.221 30 G C 1.725 176.582 174.900 -0.071 0.000 1.140 30 G CA 2.044 47.097 45.100 -0.079 0.000 0.760 30 G HN 0.845 nan 8.290 nan 0.000 0.583 31 A N 1.235 124.018 122.820 -0.061 0.000 1.851 31 A HA 0.207 4.527 4.320 -0.000 0.000 0.216 31 A C 2.913 180.457 177.584 -0.066 0.000 1.195 31 A CA 2.729 54.734 52.037 -0.054 0.000 0.622 31 A CB -1.111 17.864 19.000 -0.042 0.000 0.831 31 A HN 1.033 nan 8.150 nan 0.000 0.444 32 A N -0.970 121.805 122.820 -0.075 0.000 1.917 32 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 32 A C 2.277 179.783 177.584 -0.129 0.000 1.182 32 A CA 2.521 54.500 52.037 -0.096 0.000 0.633 32 A CB -1.528 17.409 19.000 -0.104 0.000 0.819 32 A HN 0.477 nan 8.150 nan 0.000 0.448 33 T N -0.272 114.198 114.554 -0.140 0.000 2.803 33 T HA -0.117 4.233 4.350 -0.000 0.000 0.269 33 T C 1.818 176.449 174.700 -0.115 0.000 1.052 33 T CA 1.502 63.508 62.100 -0.157 0.000 1.136 33 T CB -0.444 68.343 68.868 -0.135 0.000 0.864 33 T HN 0.220 nan 8.240 nan 0.000 0.467 34 V N 1.303 121.165 119.914 -0.087 0.000 2.229 34 V HA -0.086 4.034 4.120 -0.000 0.000 0.243 34 V C 2.366 178.423 176.094 -0.062 0.000 1.042 34 V CA 1.287 63.548 62.300 -0.065 0.000 1.000 34 V CB -0.851 30.941 31.823 -0.052 0.000 0.637 34 V HN 0.308 nan 8.190 nan 0.000 0.446 35 L N -0.231 120.955 121.223 -0.062 0.000 2.051 35 L HA -0.212 4.128 4.340 -0.000 0.000 0.214 35 L C 2.244 179.077 176.870 -0.060 0.000 1.076 35 L CA 1.944 56.753 54.840 -0.052 0.000 0.758 35 L CB -0.710 41.319 42.059 -0.050 0.000 0.890 35 L HN 0.294 nan 8.230 nan 0.000 0.433 36 L N -1.091 120.075 121.223 -0.095 0.000 1.970 36 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 36 L C 2.481 179.309 176.870 -0.071 0.000 1.071 36 L CA 2.149 56.921 54.840 -0.113 0.000 0.751 36 L CB -0.995 40.935 42.059 -0.216 0.000 0.889 36 L HN 0.160 nan 8.230 nan 0.000 0.432 37 V N 0.040 119.914 119.914 -0.065 0.000 2.392 37 V HA -0.292 3.828 4.120 -0.000 0.000 0.249 37 V C 2.568 178.653 176.094 -0.016 0.000 1.059 37 V CA 1.554 63.834 62.300 -0.033 0.000 1.051 37 V CB -0.716 31.088 31.823 -0.031 0.000 0.658 37 V HN 0.377 nan 8.190 nan 0.000 0.455 38 I N -0.079 120.478 120.570 -0.022 0.000 2.226 38 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 38 I C 2.478 178.598 176.117 0.005 0.000 1.100 38 I CA 1.456 62.749 61.300 -0.012 0.000 1.374 38 I CB -1.190 36.799 38.000 -0.019 0.000 1.057 38 I HN 0.193 nan 8.210 nan 0.000 0.413 39 V N 1.114 121.028 119.914 0.000 0.000 2.307 39 V HA -0.223 3.897 4.120 -0.000 0.000 0.245 39 V C 2.668 178.781 176.094 0.032 0.000 1.045 39 V CA 1.284 63.594 62.300 0.017 0.000 1.024 39 V CB -0.465 31.358 31.823 0.000 0.000 0.651 39 V HN 0.304 nan 8.190 nan 0.000 0.449 40 L N -0.695 120.535 121.223 0.013 0.000 2.013 40 L HA -0.235 4.104 4.340 -0.000 0.000 0.212 40 L C 2.434 179.350 176.870 0.078 0.000 1.073 40 L CA 1.741 56.594 54.840 0.022 0.000 0.753 40 L CB -0.662 41.405 42.059 0.012 0.000 0.890 40 L HN 0.312 nan 8.230 nan 0.000 0.432 41 L N -0.394 120.871 121.223 0.071 0.000 1.988 41 L HA -0.173 4.167 4.340 -0.000 0.000 0.207 41 L C 2.914 179.866 176.870 0.136 0.000 1.071 41 L CA 1.308 56.205 54.840 0.096 0.000 0.744 41 L CB -0.832 41.255 42.059 0.047 0.000 0.893 41 L HN 0.213 nan 8.230 nan 0.000 0.433 42 A N 0.346 123.226 122.820 0.100 0.000 1.940 42 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 42 A C 2.387 180.102 177.584 0.219 0.000 1.176 42 A CA 1.856 53.970 52.037 0.129 0.000 0.631 42 A CB -1.343 17.703 19.000 0.076 0.000 0.814 42 A HN 0.481 nan 8.150 nan 0.000 0.446 43 G N -0.670 108.246 108.800 0.193 0.000 2.421 43 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 43 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 43 G C 1.802 176.909 174.900 0.345 0.000 1.171 43 G CA 1.260 46.511 45.100 0.252 0.000 0.775 43 G HN 0.508 nan 8.290 nan 0.000 0.543 44 S N -0.299 115.596 115.700 0.325 0.000 2.383 44 S HA -0.170 4.300 4.470 -0.000 0.000 0.229 44 S C 1.945 176.776 174.600 0.385 0.000 1.030 44 S CA 1.346 59.767 58.200 0.368 0.000 1.002 44 S CB -0.407 62.989 63.200 0.327 0.000 0.829 44 S HN 0.556 nan 8.310 nan 0.000 0.467 45 Y N 1.819 122.278 120.300 0.265 0.000 2.206 45 Y HA 0.093 4.642 4.550 -0.000 0.000 0.292 45 Y C 1.866 177.898 175.900 0.220 0.000 1.123 45 Y CA 1.055 59.336 58.100 0.301 0.000 1.142 45 Y CB -0.278 38.284 38.460 0.170 0.000 1.006 45 Y HN 0.102 nan 8.280 nan 0.000 0.518 46 L N -0.296 121.105 121.223 0.297 0.000 2.141 46 L HA -0.153 4.186 4.340 -0.000 0.000 0.209 46 L C 2.687 179.598 176.870 0.068 0.000 1.094 46 L CA 0.910 55.845 54.840 0.158 0.000 0.763 46 L CB -0.787 41.401 42.059 0.214 0.000 0.908 46 L HN 0.352 nan 8.230 nan 0.000 0.437 47 A N -0.136 122.742 122.820 0.098 0.000 1.855 47 A HA -0.138 4.182 4.320 -0.000 0.000 0.215 47 A C 2.288 179.799 177.584 -0.122 0.000 1.191 47 A CA 1.643 53.666 52.037 -0.025 0.000 0.613 47 A CB -0.848 18.113 19.000 -0.066 0.000 0.829 47 A HN 0.147 nan 8.150 nan 0.000 0.442 48 V N -0.144 119.682 119.914 -0.146 0.000 2.392 48 V HA -0.240 3.880 4.120 -0.000 0.000 0.249 48 V C 2.499 178.453 176.094 -0.232 0.000 1.059 48 V CA 1.955 64.093 62.300 -0.270 0.000 1.051 48 V CB -0.844 30.659 31.823 -0.534 0.000 0.658 48 V HN 0.557 nan 8.190 nan 0.000 0.455 49 L N 0.585 121.678 121.223 -0.217 0.000 2.093 49 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 49 L C 2.359 179.168 176.870 -0.101 0.000 1.085 49 L CA 2.281 57.005 54.840 -0.193 0.000 0.755 49 L CB -0.782 41.133 42.059 -0.239 0.000 0.904 49 L HN 0.218 nan 8.230 nan 0.000 0.435 50 A N -1.393 121.392 122.820 -0.057 0.000 1.935 50 A HA -0.042 4.278 4.320 -0.000 0.000 0.214 50 A C 2.112 179.689 177.584 -0.013 0.000 1.178 50 A CA 0.967 53.012 52.037 0.013 0.000 0.640 50 A CB -0.366 18.694 19.000 0.099 0.000 0.825 50 A HN 0.424 nan 8.150 nan 0.000 0.447 51 E N 0.471 120.623 120.200 -0.080 0.000 2.152 51 E HA -0.032 4.317 4.350 -0.000 0.000 0.192 51 E C 0.571 177.115 176.600 -0.094 0.000 0.983 51 E CA 0.209 56.547 56.400 -0.105 0.000 0.818 51 E CB -0.192 29.400 29.700 -0.180 0.000 0.758 51 E HN 0.472 nan 8.360 nan 0.000 0.467 52 R N -0.064 120.373 120.500 -0.104 0.000 2.623 52 R HA 0.155 4.495 4.340 -0.000 0.000 0.271 52 R C 1.027 177.294 176.300 -0.055 0.000 1.043 52 R CA 0.949 56.995 56.100 -0.089 0.000 1.083 52 R CB 0.268 30.507 30.300 -0.101 0.000 0.974 52 R HN 0.312 nan 8.270 nan 0.000 0.436 53 G N 0.440 109.212 108.800 -0.046 0.000 2.175 53 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.244 53 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.244 53 G C -0.055 174.832 174.900 -0.022 0.000 0.982 53 G CA 0.004 45.087 45.100 -0.027 0.000 0.641 53 G HN 0.813 nan 8.290 nan 0.000 0.527 54 A N 0.990 123.790 122.820 -0.033 0.000 2.322 54 A HA 0.753 5.073 4.320 -0.000 0.000 0.327 54 A C -1.951 175.611 177.584 -0.036 0.000 1.394 54 A CA -1.323 50.696 52.037 -0.030 0.000 0.921 54 A CB 0.715 19.693 19.000 -0.037 0.000 1.153 54 A HN 0.106 nan 8.150 nan 0.000 0.523 55 P HA 0.205 nan 4.420 nan 0.000 0.260 55 P C 1.193 178.475 177.300 -0.030 0.000 1.172 55 P CA 2.066 65.150 63.100 -0.026 0.000 0.760 55 P CB 0.636 32.326 31.700 -0.017 0.000 0.773 56 G N 2.091 110.868 108.800 -0.038 0.000 2.179 56 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.260 56 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.260 56 G C 0.473 175.331 174.900 -0.069 0.000 0.977 56 G CA -0.020 45.054 45.100 -0.042 0.000 0.641 56 G HN 0.864 nan 8.290 nan 0.000 0.533 57 A N -0.268 122.503 122.820 -0.081 0.000 2.462 57 A HA 0.645 4.965 4.320 -0.000 0.000 0.243 57 A C 1.005 178.500 177.584 -0.148 0.000 1.076 57 A CA 1.108 53.070 52.037 -0.125 0.000 0.773 57 A CB 0.333 19.262 19.000 -0.119 0.000 1.010 57 A HN 0.505 nan 8.150 nan 0.000 0.493 58 Q N 0.645 120.321 119.800 -0.207 0.000 2.217 58 Q HA 0.144 4.484 4.340 -0.000 0.000 0.217 58 Q C -0.174 175.706 176.000 -0.201 0.000 0.844 58 Q CA -0.237 55.453 55.803 -0.187 0.000 0.957 58 Q CB 0.433 29.052 28.738 -0.198 0.000 1.127 58 Q HN 0.589 nan 8.270 nan 0.000 0.503 59 L N 2.002 123.068 121.223 -0.261 0.000 2.934 59 L HA 0.175 4.515 4.340 -0.000 0.000 0.233 59 L C 0.168 176.894 176.870 -0.240 0.000 1.358 59 L CA 0.196 54.863 54.840 -0.287 0.000 1.233 59 L CB -0.006 41.765 42.059 -0.480 0.000 1.594 59 L HN 0.147 nan 8.230 nan 0.000 0.439 60 I N -2.013 118.439 120.570 -0.197 0.000 3.877 60 I HA 0.410 4.580 4.170 -0.000 0.000 0.332 60 I C 0.221 176.181 176.117 -0.262 0.000 1.525 60 I CA -0.131 61.039 61.300 -0.216 0.000 1.146 60 I CB -0.132 37.768 38.000 -0.167 0.000 1.137 60 I HN 0.212 nan 8.210 nan 0.000 0.424 61 T N -4.123 110.275 114.554 -0.261 0.000 2.909 61 T HA 0.499 4.849 4.350 -0.000 0.000 0.299 61 T C 0.435 174.958 174.700 -0.294 0.000 1.073 61 T CA -0.527 61.395 62.100 -0.296 0.000 0.999 61 T CB 1.170 69.973 68.868 -0.108 0.000 1.098 61 T HN 0.107 nan 8.240 nan 0.000 0.477 62 Y N 1.280 121.611 120.300 0.052 0.000 2.070 62 Y HA -0.009 4.541 4.550 -0.000 0.000 0.280 62 Y C -0.592 175.382 175.900 0.124 0.000 1.148 62 Y CA 1.771 59.926 58.100 0.091 0.000 1.125 62 Y CB -2.192 36.328 38.460 0.099 0.000 0.975 62 Y HN 0.504 nan 8.280 nan 0.000 0.492 63 P HA -0.281 nan 4.420 nan 0.000 0.214 63 P C 1.214 178.649 177.300 0.225 0.000 1.172 63 P CA 2.763 65.984 63.100 0.201 0.000 0.925 63 P CB -0.222 31.563 31.700 0.142 0.000 0.793 64 R N -0.318 120.296 120.500 0.190 0.000 2.152 64 R HA -0.002 4.338 4.340 -0.000 0.000 0.232 64 R C 2.110 178.610 176.300 0.334 0.000 1.117 64 R CA 1.620 57.883 56.100 0.272 0.000 0.981 64 R CB -1.445 28.969 30.300 0.189 0.000 0.870 64 R HN 0.065 nan 8.270 nan 0.000 0.451 65 A N 1.900 124.865 122.820 0.241 0.000 1.933 65 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 65 A C 2.161 179.984 177.584 0.397 0.000 1.175 65 A CA 1.125 53.342 52.037 0.301 0.000 0.628 65 A CB -0.391 18.713 19.000 0.173 0.000 0.814 65 A HN 0.340 nan 8.150 nan 0.000 0.444 66 L N -0.781 120.638 121.223 0.326 0.000 2.093 66 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 66 L C 2.228 179.258 176.870 0.266 0.000 1.085 66 L CA 1.952 56.957 54.840 0.275 0.000 0.755 66 L CB -0.611 41.596 42.059 0.247 0.000 0.904 66 L HN 0.719 nan 8.230 nan 0.000 0.435 67 W N -0.975 120.424 121.300 0.166 0.000 2.388 67 W HA -0.262 4.398 4.660 -0.000 0.000 0.294 67 W C 2.101 178.710 176.519 0.150 0.000 1.212 67 W CA 1.087 58.517 57.345 0.141 0.000 1.271 67 W CB -0.678 28.867 29.460 0.141 0.000 1.126 67 W HN 0.466 nan 8.180 nan 0.000 0.535 68 W N 2.966 124.177 121.300 -0.149 0.000 2.355 68 W HA -0.244 4.416 4.660 -0.000 0.000 0.309 68 W C 2.854 179.251 176.519 -0.202 0.000 1.206 68 W CA 3.645 60.850 57.345 -0.233 0.000 1.284 68 W CB -0.818 28.614 29.460 -0.048 0.000 1.145 68 W HN -0.073 nan 8.180 nan 0.000 0.502 69 S N -0.029 115.369 115.700 -0.504 0.000 2.382 69 S HA -0.222 4.248 4.470 -0.000 0.000 0.228 69 S C 1.801 176.077 174.600 -0.539 0.000 1.027 69 S CA 1.697 59.443 58.200 -0.756 0.000 0.991 69 S CB -1.178 61.882 63.200 -0.234 0.000 0.823 69 S HN 0.157 nan 8.310 nan 0.000 0.469 70 V N 3.582 123.278 119.914 -0.363 0.000 2.379 70 V HA -0.168 3.952 4.120 -0.000 0.000 0.245 70 V C 2.836 178.681 176.094 -0.415 0.000 1.044 70 V CA 1.989 64.129 62.300 -0.267 0.000 1.036 70 V CB -0.999 30.757 31.823 -0.112 0.000 0.664 70 V HN 0.798 nan 8.190 nan 0.000 0.453 71 E N -0.039 119.747 120.200 -0.689 0.000 2.268 71 E HA -0.165 4.185 4.350 -0.000 0.000 0.195 71 E C 1.882 178.157 176.600 -0.542 0.000 0.995 71 E CA 1.645 57.630 56.400 -0.692 0.000 0.836 71 E CB -0.453 28.707 29.700 -0.901 0.000 0.763 71 E HN 0.529 nan 8.360 nan 0.000 0.491 72 T N 0.808 114.998 114.554 -0.607 0.000 2.852 72 T HA 0.070 4.420 4.350 -0.000 0.000 0.256 72 T C 2.072 176.568 174.700 -0.340 0.000 1.038 72 T CA 1.009 62.804 62.100 -0.509 0.000 1.141 72 T CB -0.232 68.160 68.868 -0.792 0.000 0.869 72 T HN 0.374 nan 8.240 nan 0.000 0.439 73 A N 2.108 124.743 122.820 -0.307 0.000 1.883 73 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 73 A C 2.503 180.051 177.584 -0.060 0.000 1.186 73 A CA 2.329 54.299 52.037 -0.111 0.000 0.624 73 A CB -1.346 17.642 19.000 -0.020 0.000 0.822 73 A HN 0.612 nan 8.150 nan 0.000 0.444 74 T N -2.789 111.649 114.554 -0.193 0.000 3.160 74 T HA 0.105 4.455 4.350 -0.000 0.000 0.257 74 T C 1.025 175.517 174.700 -0.346 0.000 1.147 74 T CA 1.655 63.493 62.100 -0.436 0.000 1.064 74 T CB -1.117 67.472 68.868 -0.465 0.000 0.949 74 T HN 1.627 nan 8.240 nan 0.000 0.526 75 T N -1.943 112.452 114.554 -0.265 0.000 5.221 75 T HA -0.256 4.094 4.350 -0.000 0.000 0.299 75 T C 0.995 175.542 174.700 -0.255 0.000 1.489 75 T CA 0.749 62.714 62.100 -0.224 0.000 2.593 75 T CB -2.722 66.048 68.868 -0.164 0.000 1.859 75 T HN 0.374 nan 8.240 nan 0.000 0.982 76 V N 1.400 121.109 119.914 -0.341 0.000 2.273 76 V HA 0.319 4.439 4.120 -0.000 0.000 0.242 76 V C 2.383 178.215 176.094 -0.437 0.000 1.035 76 V CA 1.590 63.642 62.300 -0.413 0.000 1.013 76 V CB -1.309 30.176 31.823 -0.563 0.000 0.652 76 V HN 1.800 nan 8.190 nan 0.000 0.452 77 G N -0.251 108.272 108.800 -0.462 0.000 2.220 77 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.248 77 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.248 77 G C 0.041 174.851 174.900 -0.150 0.000 0.791 77 G CA 0.810 45.747 45.100 -0.273 0.000 1.197 77 G HN 0.578 nan 8.290 nan 0.000 0.336 78 Y N 0.161 120.490 120.300 0.049 0.000 2.574 78 Y HA 0.186 4.736 4.550 -0.000 0.000 0.294 78 Y C 2.514 178.497 175.900 0.139 0.000 1.142 78 Y CA 0.956 59.117 58.100 0.102 0.000 1.314 78 Y CB 0.133 38.687 38.460 0.156 0.000 0.991 78 Y HN 1.314 nan 8.280 nan 0.000 0.555 79 G N 0.335 109.331 108.800 0.326 0.000 2.157 79 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.248 79 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.248 79 G C 0.766 175.911 174.900 0.408 0.000 0.979 79 G CA 0.545 45.871 45.100 0.376 0.000 0.650 79 G HN 0.526 nan 8.290 nan 0.000 0.529 80 D N -0.208 120.402 120.400 0.349 0.000 2.269 80 D HA 0.135 4.775 4.640 -0.000 0.000 0.208 80 D C 1.028 177.419 176.300 0.151 0.000 0.963 80 D CA 0.819 54.968 54.000 0.248 0.000 0.864 80 D CB 0.256 41.227 40.800 0.285 0.000 0.936 80 D HN 0.530 nan 8.370 nan 0.000 0.505 81 L N -0.419 120.923 121.223 0.198 0.000 2.505 81 L HA 0.475 4.815 4.340 -0.000 0.000 0.259 81 L C -1.458 175.478 176.870 0.111 0.000 0.952 81 L CA -1.284 53.552 54.840 -0.007 0.000 0.840 81 L CB 2.234 44.371 42.059 0.131 0.000 1.358 81 L HN 0.039 nan 8.230 nan 0.000 0.409 82 Y N 1.128 121.376 120.300 -0.087 0.000 2.702 82 Y HA 0.746 5.296 4.550 -0.000 0.000 0.336 82 Y C -3.172 172.539 175.900 -0.316 0.000 1.203 82 Y CA -2.273 55.751 58.100 -0.127 0.000 1.072 82 Y CB 0.587 39.087 38.460 0.066 0.000 1.327 82 Y HN 0.258 nan 8.280 nan 0.000 0.456 83 P HA 0.342 nan 4.420 nan 0.000 0.284 83 P C 0.130 177.466 177.300 0.060 0.000 1.258 83 P CA -0.386 62.615 63.100 -0.165 0.000 0.824 83 P CB 2.606 34.172 31.700 -0.224 0.000 1.038 84 V N -1.707 118.204 119.914 -0.004 0.000 3.432 84 V HA 0.212 4.332 4.120 -0.000 0.000 0.298 84 V C 0.624 176.716 176.094 -0.003 0.000 1.464 84 V CA 0.543 62.865 62.300 0.038 0.000 1.046 84 V CB -0.377 31.470 31.823 0.040 0.000 0.887 84 V HN 0.675 nan 8.190 nan 0.000 0.441 85 T N -2.332 112.209 114.554 -0.022 0.000 2.940 85 T HA 0.569 4.919 4.350 -0.000 0.000 0.288 85 T C 0.766 175.439 174.700 -0.045 0.000 1.033 85 T CA 0.088 62.175 62.100 -0.021 0.000 1.033 85 T CB 2.373 71.247 68.868 0.010 0.000 1.079 85 T HN 0.162 nan 8.240 nan 0.000 0.496 86 L N 0.621 121.776 121.223 -0.112 0.000 1.990 86 L HA 0.086 4.426 4.340 -0.000 0.000 0.213 86 L C 2.107 178.800 176.870 -0.295 0.000 1.072 86 L CA 1.755 56.435 54.840 -0.266 0.000 0.755 86 L CB -1.141 40.647 42.059 -0.452 0.000 0.889 86 L HN 0.869 nan 8.230 nan 0.000 0.432 87 W N -0.346 120.956 121.300 0.004 0.000 2.425 87 W HA 0.064 4.724 4.660 0.000 0.000 0.277 87 W C 2.425 178.954 176.519 0.016 0.000 1.231 87 W CA 0.782 58.135 57.345 0.014 0.000 1.248 87 W CB -0.765 28.701 29.460 0.009 0.000 1.117 87 W HN 0.322 nan 8.180 nan 0.000 0.568 88 G N 0.618 109.511 108.800 0.155 0.000 2.421 88 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.216 88 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.216 88 G C 1.505 176.450 174.900 0.076 0.000 1.171 88 G CA 0.707 45.840 45.100 0.055 0.000 0.775 88 G HN 0.185 nan 8.290 nan 0.000 0.543 89 R N -0.861 119.668 120.500 0.048 0.000 2.189 89 R HA 0.046 4.386 4.340 -0.000 0.000 0.218 89 R C 2.499 178.851 176.300 0.087 0.000 1.074 89 R CA 0.771 56.913 56.100 0.069 0.000 0.991 89 R CB -0.413 29.893 30.300 0.010 0.000 0.883 89 R HN 0.365 nan 8.270 nan 0.000 0.457 90 C N -0.414 118.931 119.300 0.075 0.000 2.457 90 C HA 0.000 4.460 4.460 -0.000 0.000 0.278 90 C C 2.555 177.656 174.990 0.185 0.000 1.309 90 C CA 0.305 59.386 59.018 0.105 0.000 1.735 90 C CB -0.369 27.448 27.740 0.128 0.000 1.992 90 C HN 0.273 nan 8.230 nan 0.000 0.493 91 V N 1.414 121.471 119.914 0.238 0.000 2.407 91 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 91 V C 2.681 178.953 176.094 0.297 0.000 1.055 91 V CA 2.123 64.582 62.300 0.266 0.000 1.049 91 V CB -1.197 30.804 31.823 0.296 0.000 0.662 91 V HN 0.592 nan 8.190 nan 0.000 0.455 92 A N 0.141 123.177 122.820 0.360 0.000 1.865 92 A HA -0.199 4.120 4.320 -0.000 0.000 0.217 92 A C 2.381 180.064 177.584 0.166 0.000 1.191 92 A CA 2.372 54.641 52.037 0.386 0.000 0.623 92 A CB -0.866 18.379 19.000 0.410 0.000 0.826 92 A HN 0.345 nan 8.150 nan 0.000 0.444 93 V N -0.259 119.731 119.914 0.127 0.000 2.392 93 V HA -0.248 3.871 4.120 -0.000 0.000 0.249 93 V C 2.533 178.662 176.094 0.058 0.000 1.059 93 V CA 2.009 64.351 62.300 0.071 0.000 1.051 93 V CB -0.950 30.907 31.823 0.056 0.000 0.658 93 V HN 0.375 nan 8.190 nan 0.000 0.455 94 V N -0.328 119.634 119.914 0.081 0.000 2.358 94 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 94 V C 2.419 178.536 176.094 0.037 0.000 1.047 94 V CA 1.777 64.116 62.300 0.065 0.000 1.035 94 V CB -0.385 31.492 31.823 0.089 0.000 0.658 94 V HN 0.420 nan 8.190 nan 0.000 0.452 95 V N -0.248 119.684 119.914 0.031 0.000 2.295 95 V HA -0.333 3.787 4.120 -0.000 0.000 0.246 95 V C 2.367 178.426 176.094 -0.058 0.000 1.049 95 V CA 2.434 64.710 62.300 -0.039 0.000 1.024 95 V CB -0.654 31.083 31.823 -0.143 0.000 0.648 95 V HN 0.454 nan 8.190 nan 0.000 0.447 96 M N -0.511 119.058 119.600 -0.052 0.000 2.065 96 M HA -0.169 4.311 4.480 -0.000 0.000 0.259 96 M C 2.274 178.567 176.300 -0.012 0.000 1.071 96 M CA 1.831 57.102 55.300 -0.048 0.000 1.109 96 M CB -0.782 31.798 32.600 -0.033 0.000 1.313 96 M HN 0.211 nan 8.290 nan 0.000 0.408 97 V N 0.839 120.754 119.914 0.002 0.000 2.252 97 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 97 V C 2.740 178.842 176.094 0.012 0.000 1.056 97 V CA 2.236 64.543 62.300 0.010 0.000 1.022 97 V CB -1.393 30.439 31.823 0.016 0.000 0.641 97 V HN 0.576 nan 8.190 nan 0.000 0.445 98 A N 0.372 123.197 122.820 0.007 0.000 1.892 98 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 98 A C 2.428 180.014 177.584 0.005 0.000 1.188 98 A CA 2.317 54.352 52.037 -0.003 0.000 0.631 98 A CB -1.415 17.578 19.000 -0.011 0.000 0.822 98 A HN 0.566 nan 8.150 nan 0.000 0.447 99 G N 0.062 108.880 108.800 0.030 0.000 2.480 99 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.216 99 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.216 99 G C 1.540 176.570 174.900 0.217 0.000 1.200 99 G CA 1.214 46.395 45.100 0.136 0.000 0.782 99 G HN 0.495 nan 8.290 nan 0.000 0.554 100 I N 0.769 121.405 120.570 0.111 0.000 2.151 100 I HA -0.231 3.939 4.170 -0.000 0.000 0.243 100 I C 3.037 179.216 176.117 0.103 0.000 1.080 100 I CA 1.744 63.102 61.300 0.098 0.000 1.339 100 I CB -0.730 37.292 38.000 0.036 0.000 1.039 100 I HN 0.133 nan 8.210 nan 0.000 0.409 101 T N 0.126 114.710 114.554 0.051 0.000 2.674 101 T HA -0.168 4.182 4.350 -0.000 0.000 0.265 101 T C 2.133 176.838 174.700 0.008 0.000 1.039 101 T CA 1.855 63.970 62.100 0.025 0.000 1.150 101 T CB -0.268 68.603 68.868 0.006 0.000 0.864 101 T HN 0.299 nan 8.240 nan 0.000 0.427 102 S N 1.137 116.817 115.700 -0.033 0.000 2.359 102 S HA -0.096 4.374 4.470 -0.000 0.000 0.222 102 S C 1.754 176.265 174.600 -0.147 0.000 1.038 102 S CA 1.432 59.549 58.200 -0.139 0.000 1.051 102 S CB -0.742 62.294 63.200 -0.274 0.000 0.944 102 S HN 0.446 nan 8.310 nan 0.000 0.433 103 F N 1.680 121.613 119.950 -0.027 0.000 2.161 103 F HA -0.059 4.468 4.527 -0.000 0.000 0.300 103 F C 2.629 178.421 175.800 -0.013 0.000 1.089 103 F CA 0.950 58.936 58.000 -0.023 0.000 1.282 103 F CB -0.820 38.162 39.000 -0.031 0.000 1.010 103 F HN 0.333 nan 8.300 nan 0.000 0.485 104 G N -0.546 108.349 108.800 0.157 0.000 2.422 104 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 104 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 104 G C 1.554 176.488 174.900 0.057 0.000 1.140 104 G CA 0.459 45.615 45.100 0.093 0.000 0.775 104 G HN 0.235 nan 8.290 nan 0.000 0.545 105 L N 0.575 121.815 121.223 0.028 0.000 2.072 105 L HA 0.064 4.404 4.340 -0.000 0.000 0.205 105 L C 2.950 179.821 176.870 0.002 0.000 1.079 105 L CA 1.053 55.896 54.840 0.005 0.000 0.752 105 L CB -0.230 41.816 42.059 -0.021 0.000 0.906 105 L HN 0.084 nan 8.230 nan 0.000 0.436 106 V N -1.329 118.578 119.914 -0.011 0.000 2.515 106 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 106 V C 2.350 178.466 176.094 0.036 0.000 1.058 106 V CA 2.066 64.358 62.300 -0.014 0.000 1.064 106 V CB -0.829 30.966 31.823 -0.045 0.000 0.675 106 V HN 0.483 nan 8.190 nan 0.000 0.461 107 T N 0.222 114.819 114.554 0.073 0.000 2.857 107 T HA -0.035 4.315 4.350 -0.000 0.000 0.266 107 T C 2.090 176.843 174.700 0.087 0.000 1.048 107 T CA 1.344 63.500 62.100 0.093 0.000 1.139 107 T CB -0.278 68.651 68.868 0.101 0.000 0.874 107 T HN 0.548 nan 8.240 nan 0.000 0.455 108 A N 1.687 124.547 122.820 0.067 0.000 1.858 108 A HA 0.126 4.446 4.320 -0.000 0.000 0.216 108 A C 2.646 180.275 177.584 0.074 0.000 1.190 108 A CA 1.900 53.975 52.037 0.064 0.000 0.617 108 A CB -1.218 17.810 19.000 0.045 0.000 0.827 108 A HN 0.491 nan 8.150 nan 0.000 0.443 109 A N -0.544 122.309 122.820 0.056 0.000 1.877 109 A HA -0.070 4.250 4.320 -0.000 0.000 0.216 109 A C 2.244 179.882 177.584 0.090 0.000 1.186 109 A CA 1.539 53.609 52.037 0.056 0.000 0.620 109 A CB -0.681 18.325 19.000 0.009 0.000 0.822 109 A HN 0.593 nan 8.150 nan 0.000 0.443 110 L N -0.914 120.353 121.223 0.073 0.000 2.083 110 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 110 L C 2.782 179.816 176.870 0.273 0.000 1.083 110 L CA 1.323 56.225 54.840 0.103 0.000 0.752 110 L CB -0.317 41.801 42.059 0.098 0.000 0.899 110 L HN 0.425 nan 8.230 nan 0.000 0.433 111 A N -1.053 121.909 122.820 0.238 0.000 1.854 111 A HA -0.177 4.142 4.320 -0.000 0.000 0.214 111 A C 2.223 179.957 177.584 0.251 0.000 1.192 111 A CA 2.052 54.249 52.037 0.266 0.000 0.611 111 A CB -1.057 18.041 19.000 0.164 0.000 0.832 111 A HN 0.408 nan 8.150 nan 0.000 0.442 112 T N -1.374 113.286 114.554 0.177 0.000 2.607 112 T HA -0.257 4.093 4.350 -0.000 0.000 0.267 112 T C 1.461 176.254 174.700 0.155 0.000 1.049 112 T CA 1.934 64.117 62.100 0.138 0.000 1.162 112 T CB -0.453 68.479 68.868 0.106 0.000 0.863 112 T HN 0.699 nan 8.240 nan 0.000 0.424 113 W N 0.912 122.195 121.300 -0.028 0.000 2.308 113 W HA -0.107 4.553 4.660 -0.000 0.000 0.301 113 W C 0.355 176.810 176.519 -0.108 0.000 1.220 113 W CA 0.875 58.153 57.345 -0.113 0.000 1.240 113 W CB -0.453 28.869 29.460 -0.230 0.000 1.142 113 W HN 0.069 nan 8.180 nan 0.000 0.521 114 F N 0.000 120.022 119.950 0.119 0.000 2.286 114 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 114 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 114 F CB 0.000 39.069 39.000 0.116 0.000 1.145 114 F HN 0.000 nan 8.300 nan 0.000 0.574