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 3cwb_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPKDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK 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 0.000 174.923 174.900 0.038 0.000 0.946 10 G CA 0.000 45.118 45.100 0.030 0.000 0.502 11 R N 0.030 120.551 120.500 0.035 0.000 2.788 11 R HA 0.254 4.594 4.340 -0.000 0.000 0.264 11 R C 1.381 177.707 176.300 0.044 0.000 1.267 11 R CA -0.041 56.084 56.100 0.043 0.000 1.213 11 R CB -0.259 30.063 30.300 0.037 0.000 1.256 11 R HN 0.340 nan 8.270 nan 0.000 0.556 12 L N -0.727 120.522 121.223 0.042 0.000 2.356 12 L HA 0.104 4.444 4.340 -0.000 0.000 0.193 12 L C 1.636 178.541 176.870 0.058 0.000 1.087 12 L CA 1.134 55.998 54.840 0.040 0.000 0.817 12 L CB -0.211 41.865 42.059 0.028 0.000 1.035 12 L HN 0.055 nan 8.230 nan 0.000 0.482 13 M N -0.070 119.567 119.600 0.061 0.000 2.195 13 M HA -0.216 4.264 4.480 -0.000 0.000 0.260 13 M C 1.850 178.208 176.300 0.097 0.000 1.066 13 M CA 1.586 56.931 55.300 0.074 0.000 1.089 13 M CB -1.389 31.249 32.600 0.064 0.000 1.377 13 M HN 0.413 nan 8.290 nan 0.000 0.411 14 D N 0.811 121.270 120.400 0.099 0.000 2.183 14 D HA -0.108 4.532 4.640 -0.000 0.000 0.203 14 D C 1.950 178.328 176.300 0.129 0.000 0.969 14 D CA 0.920 55.001 54.000 0.134 0.000 0.842 14 D CB 0.203 41.074 40.800 0.119 0.000 0.957 14 D HN 0.533 nan 8.370 nan 0.000 0.484 15 R N -0.481 120.076 120.500 0.094 0.000 2.280 15 R HA 0.213 4.553 4.340 -0.000 0.000 0.195 15 R C 2.220 178.580 176.300 0.100 0.000 0.935 15 R CA 0.129 56.277 56.100 0.080 0.000 1.033 15 R CB -0.087 30.246 30.300 0.055 0.000 0.964 15 R HN 0.145 nan 8.270 nan 0.000 0.489 16 I N 1.236 121.880 120.570 0.123 0.000 2.260 16 I HA -0.080 4.090 4.170 -0.000 0.000 0.237 16 I C 2.301 178.563 176.117 0.242 0.000 1.075 16 I CA 0.774 62.206 61.300 0.219 0.000 1.376 16 I CB -0.143 37.965 38.000 0.179 0.000 1.107 16 I HN 0.107 nan 8.210 nan 0.000 0.420 17 R N 0.883 121.459 120.500 0.127 0.000 2.133 17 R HA -0.303 4.037 4.340 -0.000 0.000 0.245 17 R C 2.296 178.480 176.300 -0.193 0.000 1.137 17 R CA 2.104 58.239 56.100 0.058 0.000 0.947 17 R CB -0.558 29.815 30.300 0.122 0.000 0.865 17 R HN 0.290 nan 8.270 nan 0.000 0.437 18 K N 0.068 120.172 120.400 -0.495 0.000 2.044 18 K HA -0.247 4.073 4.320 -0.000 0.000 0.210 18 K C 1.952 178.406 176.600 -0.243 0.000 1.049 18 K CA 1.916 57.648 56.287 -0.926 0.000 0.927 18 K CB -0.325 31.883 32.500 -0.487 0.000 0.713 18 K HN 0.242 nan 8.250 nan 0.000 0.443 19 W N 0.768 121.975 121.300 -0.155 0.000 2.322 19 W HA -0.319 4.341 4.660 -0.000 0.000 0.326 19 W C 1.922 178.424 176.519 -0.029 0.000 1.224 19 W CA 2.048 59.358 57.345 -0.057 0.000 1.257 19 W CB -1.276 28.176 29.460 -0.013 0.000 1.174 19 W HN 0.223 nan 8.180 nan 0.000 0.460 20 Y N 0.096 120.088 120.300 -0.513 0.000 2.133 20 Y HA -0.445 4.105 4.550 -0.000 0.000 0.279 20 Y C 2.618 178.216 175.900 -0.503 0.000 1.209 20 Y CA 2.926 60.553 58.100 -0.788 0.000 1.152 20 Y CB -1.522 36.707 38.460 -0.384 0.000 0.961 20 Y HN 0.296 nan 8.280 nan 0.000 0.512 21 Y N 1.107 121.217 120.300 -0.317 0.000 2.114 21 Y HA -0.338 4.212 4.550 -0.000 0.000 0.282 21 Y C 2.218 177.804 175.900 -0.523 0.000 1.165 21 Y CA 2.217 60.111 58.100 -0.343 0.000 1.148 21 Y CB -0.557 37.764 38.460 -0.232 0.000 0.972 21 Y HN 0.206 nan 8.280 nan 0.000 0.504 22 N N 0.365 119.006 118.700 -0.098 0.000 2.396 22 N HA -0.103 4.637 4.740 -0.000 0.000 0.180 22 N C 1.820 177.105 175.510 -0.375 0.000 1.028 22 N CA 0.972 53.948 53.050 -0.124 0.000 0.893 22 N CB -0.327 38.174 38.487 0.024 0.000 0.967 22 N HN 0.528 nan 8.380 nan 0.000 0.440 23 A N 1.532 123.984 122.820 -0.615 0.000 1.840 23 A HA 0.098 4.418 4.320 -0.000 0.000 0.214 23 A C 2.439 179.605 177.584 -0.697 0.000 1.198 23 A CA 1.636 53.244 52.037 -0.715 0.000 0.608 23 A CB -0.916 17.381 19.000 -1.173 0.000 0.839 23 A HN 0.258 nan 8.150 nan 0.000 0.443 24 A N -1.356 120.909 122.820 -0.925 0.000 1.948 24 A HA 0.209 4.529 4.320 -0.000 0.000 0.220 24 A C 2.217 179.461 177.584 -0.566 0.000 1.177 24 A CA 2.054 53.667 52.037 -0.707 0.000 0.636 24 A CB -1.457 17.153 19.000 -0.650 0.000 0.815 24 A HN 2.116 nan 8.150 nan 0.000 0.449 25 G N -1.457 106.887 108.800 -0.759 0.000 2.249 25 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.273 25 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.273 25 G C 0.382 174.985 174.900 -0.494 0.000 1.036 25 G CA 0.669 45.396 45.100 -0.621 0.000 0.824 25 G HN 1.254 nan 8.290 nan 0.000 0.504 26 F N 0.313 120.078 119.950 -0.308 0.000 2.748 26 F HA 0.097 4.624 4.527 -0.000 0.000 0.299 26 F C 1.812 177.525 175.800 -0.145 0.000 1.154 26 F CA 0.176 58.078 58.000 -0.164 0.000 1.446 26 F CB -0.700 38.194 39.000 -0.177 0.000 1.112 26 F HN 0.257 nan 8.300 nan 0.000 0.584 27 N N 2.224 120.788 118.700 -0.227 0.000 2.216 27 N HA -0.183 4.557 4.740 -0.000 0.000 0.183 27 N C 1.325 176.660 175.510 -0.292 0.000 1.017 27 N CA 1.068 54.087 53.050 -0.051 0.000 0.861 27 N CB -0.620 37.889 38.487 0.036 0.000 0.986 27 N HN 0.395 nan 8.380 nan 0.000 0.428 28 K N 0.067 120.035 120.400 -0.720 0.000 2.293 28 K HA -0.148 4.172 4.320 -0.000 0.000 0.204 28 K C 0.914 177.071 176.600 -0.737 0.000 1.045 28 K CA 1.289 56.800 56.287 -1.294 0.000 0.933 28 K CB -0.255 31.484 32.500 -1.268 0.000 0.736 28 K HN 0.347 nan 8.250 nan 0.000 0.463 29 Y N -0.789 119.348 120.300 -0.271 0.000 2.457 29 Y HA 0.125 4.675 4.550 -0.000 0.000 0.263 29 Y C 1.476 177.347 175.900 -0.048 0.000 1.164 29 Y CA 0.249 58.274 58.100 -0.125 0.000 1.274 29 Y CB 1.171 39.573 38.460 -0.096 0.000 1.097 29 Y HN 0.215 nan 8.280 nan 0.000 0.523 30 G N 0.617 109.479 108.800 0.105 0.000 2.157 30 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.248 30 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.248 30 G C -0.046 174.942 174.900 0.146 0.000 0.979 30 G CA -0.112 45.073 45.100 0.142 0.000 0.650 30 G HN 0.212 nan 8.290 nan 0.000 0.529 31 L N 1.791 123.108 121.223 0.157 0.000 2.319 31 L HA 0.468 4.808 4.340 -0.000 0.000 0.280 31 L C 1.402 178.337 176.870 0.109 0.000 1.099 31 L CA -0.822 54.075 54.840 0.096 0.000 0.828 31 L CB 0.799 42.875 42.059 0.028 0.000 1.150 31 L HN 0.095 nan 8.230 nan 0.000 0.442 32 M N 2.298 121.904 119.600 0.009 0.000 2.167 32 M HA 0.059 4.539 4.480 -0.000 0.000 0.300 32 M C 1.507 177.648 176.300 -0.265 0.000 1.171 32 M CA 0.362 55.638 55.300 -0.041 0.000 1.171 32 M CB 0.284 32.753 32.600 -0.218 0.000 1.396 32 M HN 0.639 nan 8.290 nan 0.000 0.466 33 R N 0.868 121.259 120.500 -0.182 0.000 2.094 33 R HA -0.199 4.141 4.340 -0.000 0.000 0.239 33 R C 0.572 176.620 176.300 -0.420 0.000 1.137 33 R CA 2.434 58.292 56.100 -0.403 0.000 0.943 33 R CB -0.095 30.218 30.300 0.022 0.000 0.850 33 R HN 0.664 nan 8.270 nan 0.000 0.433 34 D N 0.131 120.347 120.400 -0.307 0.000 2.324 34 D HA -0.029 4.611 4.640 -0.000 0.000 0.235 34 D C 0.461 176.730 176.300 -0.051 0.000 1.095 34 D CA 0.417 54.317 54.000 -0.167 0.000 0.871 34 D CB 0.192 40.942 40.800 -0.083 0.000 0.906 34 D HN 0.240 nan 8.370 nan 0.000 0.522 35 D N -0.778 119.534 120.400 -0.147 0.000 2.240 35 D HA -0.069 4.571 4.640 -0.000 0.000 0.206 35 D C 2.066 178.307 176.300 -0.099 0.000 0.963 35 D CA 0.964 54.947 54.000 -0.028 0.000 0.863 35 D CB -0.114 40.659 40.800 -0.046 0.000 0.973 35 D HN 0.268 nan 8.370 nan 0.000 0.501 36 T N -1.319 113.100 114.554 -0.226 0.000 3.148 36 T HA 0.129 4.479 4.350 -0.000 0.000 0.253 36 T C 1.020 175.659 174.700 -0.100 0.000 1.134 36 T CA -0.245 61.737 62.100 -0.197 0.000 1.051 36 T CB -0.332 68.340 68.868 -0.327 0.000 0.959 36 T HN -0.045 nan 8.240 nan 0.000 0.525 37 L N 2.490 123.674 121.223 -0.065 0.000 2.490 37 L HA 0.224 4.564 4.340 -0.000 0.000 0.274 37 L C 0.381 177.286 176.870 0.059 0.000 1.201 37 L CA -0.890 53.950 54.840 0.001 0.000 0.869 37 L CB 0.300 42.364 42.059 0.007 0.000 1.123 37 L HN 0.362 nan 8.230 nan 0.000 0.484 38 Y N 3.515 123.797 120.300 -0.031 0.000 2.425 38 Y HA 0.033 4.583 4.550 -0.000 0.000 0.331 38 Y C 0.237 176.130 175.900 -0.012 0.000 1.157 38 Y CA -0.853 57.232 58.100 -0.024 0.000 1.372 38 Y CB 0.422 38.870 38.460 -0.020 0.000 1.253 38 Y HN 0.514 nan 8.280 nan 0.000 0.536 39 E N 5.697 125.546 120.200 -0.585 0.000 1.852 39 E HA 0.049 4.399 4.350 -0.000 0.000 0.276 39 E C -0.379 175.778 176.600 -0.738 0.000 1.163 39 E CA -0.366 55.716 56.400 -0.529 0.000 1.117 39 E CB -0.292 29.250 29.700 -0.263 0.000 1.124 39 E HN 0.657 nan 8.360 nan 0.000 0.458 40 D N 0.519 120.535 120.400 -0.639 0.000 2.348 40 D HA -0.047 4.593 4.640 -0.000 0.000 0.272 40 D C 0.690 176.868 176.300 -0.205 0.000 1.237 40 D CA -0.273 53.490 54.000 -0.396 0.000 1.042 40 D CB 0.508 41.198 40.800 -0.183 0.000 1.117 40 D HN -0.017 nan 8.370 nan 0.000 0.548 41 D N -0.805 119.529 120.400 -0.110 0.000 2.117 41 D HA -0.130 4.510 4.640 -0.000 0.000 0.198 41 D C 1.259 177.524 176.300 -0.059 0.000 0.982 41 D CA 1.081 55.039 54.000 -0.070 0.000 0.828 41 D CB -0.087 40.690 40.800 -0.038 0.000 0.967 41 D HN 0.386 nan 8.370 nan 0.000 0.464 42 D N 0.978 121.349 120.400 -0.050 0.000 2.084 42 D HA -0.102 4.538 4.640 -0.000 0.000 0.194 42 D C 2.481 178.761 176.300 -0.034 0.000 0.990 42 D CA 0.470 54.452 54.000 -0.029 0.000 0.826 42 D CB -0.515 40.277 40.800 -0.014 0.000 0.971 42 D HN 0.048 nan 8.370 nan 0.000 0.453 43 V N 1.932 121.813 119.914 -0.055 0.000 2.231 43 V HA -0.275 3.845 4.120 -0.000 0.000 0.248 43 V C 2.444 178.501 176.094 -0.061 0.000 1.054 43 V CA 1.657 63.925 62.300 -0.053 0.000 1.015 43 V CB -0.453 31.317 31.823 -0.090 0.000 0.638 43 V HN 0.176 nan 8.190 nan 0.000 0.444 44 K N -0.194 120.154 120.400 -0.086 0.000 2.049 44 K HA -0.339 3.981 4.320 -0.000 0.000 0.219 44 K C 2.158 178.718 176.600 -0.066 0.000 1.056 44 K CA 2.379 58.620 56.287 -0.078 0.000 0.946 44 K CB -0.517 31.935 32.500 -0.081 0.000 0.723 44 K HN 0.532 nan 8.250 nan 0.000 0.453 45 E N 0.744 120.912 120.200 -0.053 0.000 2.049 45 E HA -0.207 4.143 4.350 -0.000 0.000 0.198 45 E C 1.822 178.402 176.600 -0.033 0.000 1.007 45 E CA 1.928 58.303 56.400 -0.042 0.000 0.809 45 E CB -0.369 29.315 29.700 -0.026 0.000 0.749 45 E HN 0.306 nan 8.360 nan 0.000 0.450 46 A N 0.727 123.539 122.820 -0.014 0.000 1.859 46 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 46 A C 2.445 179.990 177.584 -0.065 0.000 1.198 46 A CA 1.983 54.028 52.037 0.013 0.000 0.629 46 A CB -1.162 17.862 19.000 0.041 0.000 0.830 46 A HN 0.379 nan 8.150 nan 0.000 0.446 47 L N -0.785 120.384 121.223 -0.090 0.000 2.137 47 L HA -0.286 4.054 4.340 -0.000 0.000 0.213 47 L C 2.495 179.234 176.870 -0.218 0.000 1.085 47 L CA 2.003 56.763 54.840 -0.133 0.000 0.760 47 L CB -0.491 41.533 42.059 -0.058 0.000 0.893 47 L HN 0.420 nan 8.230 nan 0.000 0.434 48 K N -0.270 120.018 120.400 -0.186 0.000 2.217 48 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 48 K C 2.031 178.522 176.600 -0.181 0.000 1.051 48 K CA 0.809 56.961 56.287 -0.224 0.000 0.952 48 K CB -0.044 32.366 32.500 -0.150 0.000 0.736 48 K HN 0.316 nan 8.250 nan 0.000 0.453 49 R N 0.626 121.060 120.500 -0.109 0.000 2.299 49 R HA 0.126 4.466 4.340 -0.000 0.000 0.197 49 R C 0.379 176.624 176.300 -0.092 0.000 0.971 49 R CA -0.003 56.085 56.100 -0.019 0.000 1.030 49 R CB -0.035 30.355 30.300 0.150 0.000 0.932 49 R HN 0.097 nan 8.270 nan 0.000 0.477 50 L N 2.816 123.869 121.223 -0.284 0.000 2.490 50 L HA 0.082 4.422 4.340 -0.000 0.000 0.274 50 L C -1.960 174.796 176.870 -0.191 0.000 1.201 50 L CA -1.562 53.045 54.840 -0.388 0.000 0.869 50 L CB 0.201 42.053 42.059 -0.345 0.000 1.123 50 L HN -0.228 nan 8.230 nan 0.000 0.484 51 P HA 0.015 nan 4.420 nan 0.000 0.267 51 P C 0.253 177.539 177.300 -0.022 0.000 1.205 51 P CA -0.184 62.894 63.100 -0.036 0.000 0.765 51 P CB 0.739 32.442 31.700 0.003 0.000 0.828 52 K N 4.799 125.194 120.400 -0.008 0.000 2.017 52 K HA -0.333 3.987 4.320 -0.000 0.000 0.229 52 K C 1.273 177.908 176.600 0.059 0.000 1.004 52 K CA 2.880 59.181 56.287 0.023 0.000 0.991 52 K CB -1.201 31.309 32.500 0.017 0.000 0.773 52 K HN 0.657 nan 8.250 nan 0.000 0.453 53 D N 0.054 120.473 120.400 0.032 0.000 2.087 53 D HA -0.213 4.427 4.640 -0.000 0.000 0.192 53 D C 2.121 178.431 176.300 0.017 0.000 0.993 53 D CA 1.987 56.002 54.000 0.026 0.000 0.828 53 D CB -0.758 40.052 40.800 0.016 0.000 0.968 53 D HN 0.366 nan 8.370 nan 0.000 0.448 54 L N -1.149 120.071 121.223 -0.005 0.000 2.151 54 L HA -0.258 4.082 4.340 -0.000 0.000 0.215 54 L C 2.516 179.332 176.870 -0.091 0.000 1.084 54 L CA 1.560 56.369 54.840 -0.052 0.000 0.764 54 L CB -0.580 41.407 42.059 -0.121 0.000 0.891 54 L HN 0.172 nan 8.230 nan 0.000 0.435 55 Y N 0.977 121.173 120.300 -0.173 0.000 2.176 55 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 55 Y C 2.514 178.366 175.900 -0.081 0.000 1.122 55 Y CA 1.375 59.374 58.100 -0.168 0.000 1.128 55 Y CB -0.274 38.097 38.460 -0.148 0.000 1.005 55 Y HN 0.148 nan 8.280 nan 0.000 0.509 56 N N 0.846 119.503 118.700 -0.072 0.000 2.272 56 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 56 N C 1.544 176.997 175.510 -0.095 0.000 1.014 56 N CA 1.708 54.682 53.050 -0.127 0.000 0.870 56 N CB -0.193 38.289 38.487 -0.008 0.000 0.975 56 N HN 0.631 nan 8.380 nan 0.000 0.433 57 E N 0.527 120.697 120.200 -0.050 0.000 2.051 57 E HA -0.056 4.294 4.350 -0.000 0.000 0.189 57 E C 2.063 178.694 176.600 0.051 0.000 0.979 57 E CA 0.281 56.700 56.400 0.032 0.000 0.803 57 E CB -0.003 29.728 29.700 0.052 0.000 0.761 57 E HN 0.232 nan 8.360 nan 0.000 0.451 58 R N 0.688 121.166 120.500 -0.036 0.000 2.096 58 R HA -0.233 4.107 4.340 -0.000 0.000 0.240 58 R C 2.317 178.563 176.300 -0.090 0.000 1.139 58 R CA 1.693 57.783 56.100 -0.018 0.000 0.952 58 R CB -0.191 30.019 30.300 -0.150 0.000 0.854 58 R HN 0.106 nan 8.270 nan 0.000 0.436 59 M N 0.193 119.646 119.600 -0.245 0.000 2.399 59 M HA -0.242 4.238 4.480 -0.000 0.000 0.263 59 M C 1.862 178.114 176.300 -0.079 0.000 1.067 59 M CA 2.046 57.200 55.300 -0.244 0.000 1.084 59 M CB -0.898 31.494 32.600 -0.347 0.000 1.252 59 M HN 0.259 nan 8.290 nan 0.000 0.454 60 F N 0.717 120.595 119.950 -0.120 0.000 2.048 60 F HA -0.377 4.150 4.527 -0.000 0.000 0.296 60 F C 2.269 178.049 175.800 -0.033 0.000 1.109 60 F CA 2.530 60.494 58.000 -0.061 0.000 1.214 60 F CB -0.738 38.239 39.000 -0.038 0.000 0.963 60 F HN 0.186 nan 8.300 nan 0.000 0.491 61 R N 0.195 120.642 120.500 -0.088 0.000 2.140 61 R HA -0.247 4.093 4.340 -0.000 0.000 0.250 61 R C 2.281 178.451 176.300 -0.218 0.000 1.150 61 R CA 2.351 58.361 56.100 -0.150 0.000 0.966 61 R CB -0.802 29.528 30.300 0.050 0.000 0.869 61 R HN 0.451 nan 8.270 nan 0.000 0.445 62 I N 0.244 120.711 120.570 -0.172 0.000 2.235 62 I HA -0.217 3.953 4.170 -0.000 0.000 0.241 62 I C 2.538 178.536 176.117 -0.198 0.000 1.085 62 I CA 0.919 62.124 61.300 -0.158 0.000 1.378 62 I CB -0.289 37.640 38.000 -0.119 0.000 1.076 62 I HN 0.107 nan 8.210 nan 0.000 0.415 63 K N 1.157 121.428 120.400 -0.216 0.000 2.360 63 K HA -0.211 4.109 4.320 -0.000 0.000 0.201 63 K C 2.317 178.760 176.600 -0.261 0.000 1.046 63 K CA 1.144 57.313 56.287 -0.197 0.000 0.940 63 K CB 0.032 32.442 32.500 -0.150 0.000 0.748 63 K HN 0.169 nan 8.250 nan 0.000 0.465 64 R N 0.016 120.267 120.500 -0.416 0.000 2.090 64 R HA 0.035 4.375 4.340 -0.000 0.000 0.219 64 R C 2.008 178.196 176.300 -0.187 0.000 1.100 64 R CA 1.016 56.871 56.100 -0.409 0.000 0.991 64 R CB -0.181 29.668 30.300 -0.752 0.000 0.893 64 R HN 0.206 nan 8.270 nan 0.000 0.443 65 A N 1.827 124.551 122.820 -0.159 0.000 1.877 65 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 65 A C 2.318 179.830 177.584 -0.119 0.000 1.186 65 A CA 1.077 53.077 52.037 -0.062 0.000 0.620 65 A CB -0.620 18.304 19.000 -0.125 0.000 0.822 65 A HN 0.303 nan 8.150 nan 0.000 0.443 66 L N -0.277 120.851 121.223 -0.158 0.000 2.042 66 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 66 L C 2.510 179.318 176.870 -0.104 0.000 1.076 66 L CA 1.916 56.669 54.840 -0.145 0.000 0.749 66 L CB -0.717 41.266 42.059 -0.127 0.000 0.893 66 L HN 0.550 nan 8.230 nan 0.000 0.432 67 D N 0.385 120.731 120.400 -0.090 0.000 2.178 67 D HA -0.170 4.470 4.640 -0.000 0.000 0.201 67 D C 2.231 178.513 176.300 -0.030 0.000 0.980 67 D CA 1.043 55.006 54.000 -0.062 0.000 0.842 67 D CB 0.247 41.010 40.800 -0.060 0.000 0.948 67 D HN 0.310 nan 8.370 nan 0.000 0.472 68 L N 0.247 121.479 121.223 0.014 0.000 1.961 68 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 68 L C 2.774 179.697 176.870 0.089 0.000 1.075 68 L CA 1.129 56.029 54.840 0.099 0.000 0.749 68 L CB -1.022 41.197 42.059 0.267 0.000 0.890 68 L HN -0.002 nan 8.230 nan 0.000 0.433 69 S N 0.330 116.089 115.700 0.097 0.000 2.428 69 S HA -0.220 4.250 4.470 -0.000 0.000 0.240 69 S C 1.840 176.334 174.600 -0.177 0.000 1.036 69 S CA 1.934 60.128 58.200 -0.010 0.000 1.009 69 S CB -0.370 62.731 63.200 -0.165 0.000 0.803 69 S HN 0.379 nan 8.310 nan 0.000 0.486 70 L N -0.052 121.068 121.223 -0.171 0.000 2.209 70 L HA 0.301 4.641 4.340 -0.000 0.000 0.207 70 L C 1.853 178.545 176.870 -0.296 0.000 1.094 70 L CA 1.586 56.287 54.840 -0.232 0.000 0.790 70 L CB -0.549 41.433 42.059 -0.128 0.000 0.932 70 L HN 0.036 nan 8.230 nan 0.000 0.447 71 K N -1.829 118.473 120.400 -0.163 0.000 2.361 71 K HA 0.073 4.393 4.320 -0.000 0.000 0.196 71 K C 0.036 176.641 176.600 0.008 0.000 1.039 71 K CA 0.632 56.877 56.287 -0.069 0.000 1.001 71 K CB -0.038 32.462 32.500 0.001 0.000 0.795 71 K HN 0.356 nan 8.250 nan 0.000 0.495 72 H N -0.673 118.426 119.070 0.049 0.000 3.270 72 H HA -0.117 4.439 4.556 -0.000 0.000 0.215 72 H C -0.383 174.967 175.328 0.036 0.000 1.133 72 H CA 0.633 56.711 56.048 0.050 0.000 1.150 72 H CB -0.908 28.871 29.762 0.029 0.000 1.166 72 H HN 0.095 nan 8.280 nan 0.000 0.315 73 R N 0.501 121.069 120.500 0.114 0.000 2.875 73 R HA 0.757 5.096 4.340 -0.000 0.000 0.251 73 R C 1.321 177.592 176.300 -0.048 0.000 1.123 73 R CA -0.561 55.565 56.100 0.044 0.000 1.064 73 R CB 1.484 31.811 30.300 0.047 0.000 1.205 73 R HN 0.286 nan 8.270 nan 0.000 0.503 74 I N -2.493 118.014 120.570 -0.105 0.000 3.522 74 I HA 0.543 4.713 4.170 -0.000 0.000 0.292 74 I C -0.474 175.622 176.117 -0.035 0.000 1.147 74 I CA -1.368 59.779 61.300 -0.255 0.000 1.032 74 I CB 0.903 38.689 38.000 -0.357 0.000 1.337 74 I HN 0.116 nan 8.210 nan 0.000 0.496 75 L N 1.232 122.475 121.223 0.033 0.000 2.375 75 L HA 0.507 4.846 4.340 -0.000 0.000 0.271 75 L C -2.302 174.831 176.870 0.439 0.000 1.107 75 L CA -1.626 53.356 54.840 0.236 0.000 0.806 75 L CB 0.558 42.784 42.059 0.279 0.000 1.146 75 L HN 0.320 nan 8.230 nan 0.000 0.447 76 P HA -0.008 nan 4.420 nan 0.000 0.269 76 P C 0.282 177.484 177.300 -0.164 0.000 1.209 76 P CA -0.264 62.874 63.100 0.063 0.000 0.776 76 P CB 0.577 32.285 31.700 0.013 0.000 0.876 77 K N 2.490 122.582 120.400 -0.513 0.000 2.148 77 K HA -0.293 4.027 4.320 -0.000 0.000 0.213 77 K C 0.900 176.994 176.600 -0.843 0.000 1.050 77 K CA 2.124 57.679 56.287 -1.220 0.000 0.932 77 K CB -0.142 31.888 32.500 -0.783 0.000 0.717 77 K HN 0.426 nan 8.250 nan 0.000 0.462 78 E N 0.162 120.137 120.200 -0.375 0.000 2.472 78 E HA -0.113 4.237 4.350 -0.000 0.000 0.200 78 E C 1.286 177.849 176.600 -0.061 0.000 1.046 78 E CA 0.771 57.061 56.400 -0.183 0.000 0.871 78 E CB 0.137 29.773 29.700 -0.107 0.000 0.806 78 E HN 0.465 nan 8.360 nan 0.000 0.533 79 Q N -0.793 119.010 119.800 0.005 0.000 2.247 79 Q HA 0.053 4.393 4.340 -0.000 0.000 0.211 79 Q C -0.230 175.954 176.000 0.306 0.000 0.861 79 Q CA -0.273 55.621 55.803 0.151 0.000 0.949 79 Q CB 0.352 29.192 28.738 0.171 0.000 1.115 79 Q HN 0.233 nan 8.270 nan 0.000 0.507 80 W N 1.758 123.082 121.300 0.040 0.000 2.137 80 W HA 0.107 4.767 4.660 -0.000 0.000 0.344 80 W C 0.551 177.121 176.519 0.086 0.000 1.286 80 W CA -1.222 56.157 57.345 0.056 0.000 1.240 80 W CB 0.063 29.545 29.460 0.037 0.000 1.141 80 W HN -0.270 nan 8.180 nan 0.000 0.579 81 V N 3.297 123.424 119.914 0.354 0.000 2.686 81 V HA 0.113 4.233 4.120 -0.000 0.000 0.295 81 V C 0.316 176.584 176.094 0.291 0.000 1.055 81 V CA -0.686 61.787 62.300 0.289 0.000 1.050 81 V CB 0.345 32.368 31.823 0.333 0.000 0.984 81 V HN 0.302 nan 8.190 nan 0.000 0.482 82 K N 3.144 123.643 120.400 0.164 0.000 2.274 82 K HA 0.276 4.596 4.320 -0.000 0.000 0.262 82 K C 0.381 176.926 176.600 -0.092 0.000 0.961 82 K CA -0.728 55.606 56.287 0.078 0.000 0.833 82 K CB 1.276 33.814 32.500 0.063 0.000 1.102 82 K HN 0.610 nan 8.250 nan 0.000 0.436 83 Y N 3.643 123.650 120.300 -0.489 0.000 2.170 83 Y HA -0.380 4.170 4.550 -0.000 0.000 0.274 83 Y C 1.736 177.413 175.900 -0.372 0.000 1.253 83 Y CA 2.545 60.156 58.100 -0.815 0.000 1.133 83 Y CB 0.126 38.236 38.460 -0.583 0.000 0.941 83 Y HN 0.695 nan 8.280 nan 0.000 0.518 84 E N -0.427 119.558 120.200 -0.358 0.000 2.385 84 E HA -0.076 4.274 4.350 -0.000 0.000 0.194 84 E C 1.009 177.488 176.600 -0.200 0.000 1.013 84 E CA 1.003 57.183 56.400 -0.366 0.000 0.866 84 E CB -0.381 29.190 29.700 -0.215 0.000 0.832 84 E HN 0.721 nan 8.360 nan 0.000 0.500 85 E N 1.429 121.558 120.200 -0.118 0.000 2.444 85 E HA 0.026 4.376 4.350 -0.000 0.000 0.191 85 E C -0.058 176.530 176.600 -0.020 0.000 1.041 85 E CA -0.179 56.193 56.400 -0.046 0.000 0.883 85 E CB 0.252 29.952 29.700 0.000 0.000 1.024 85 E HN 0.149 nan 8.360 nan 0.000 0.470 86 D N 2.626 122.997 120.400 -0.047 0.000 2.336 86 D HA 0.002 4.642 4.640 -0.000 0.000 0.249 86 D C -0.481 175.808 176.300 -0.018 0.000 1.213 86 D CA -0.104 53.911 54.000 0.025 0.000 0.870 86 D CB 0.617 41.493 40.800 0.127 0.000 1.076 86 D HN -0.180 nan 8.370 nan 0.000 0.483 87 K N 5.760 126.141 120.400 -0.031 0.000 2.276 87 K HA 0.257 4.577 4.320 -0.000 0.000 0.285 87 K C -2.134 174.387 176.600 -0.132 0.000 1.062 87 K CA -1.916 54.343 56.287 -0.045 0.000 0.918 87 K CB 1.156 33.657 32.500 0.001 0.000 1.055 87 K HN 0.360 nan 8.250 nan 0.000 0.477 88 P HA 0.049 nan 4.420 nan 0.000 0.225 88 P C 0.184 177.524 177.300 0.067 0.000 1.830 88 P CA -0.438 62.626 63.100 -0.060 0.000 1.051 88 P CB -0.268 31.441 31.700 0.015 0.000 1.929 89 Y N 0.882 121.213 120.300 0.052 0.000 2.574 89 Y HA 0.003 4.553 4.550 -0.000 0.000 0.294 89 Y C 1.162 177.089 175.900 0.044 0.000 1.142 89 Y CA 0.216 58.344 58.100 0.047 0.000 1.314 89 Y CB -1.188 37.277 38.460 0.009 0.000 0.991 89 Y HN 0.097 nan 8.280 nan 0.000 0.555 90 L N 0.046 121.659 121.223 0.651 0.000 2.547 90 L HA 0.218 4.558 4.340 -0.000 0.000 0.218 90 L C 2.241 179.282 176.870 0.284 0.000 1.048 90 L CA 0.882 55.939 54.840 0.362 0.000 0.859 90 L CB -0.544 41.718 42.059 0.338 0.000 1.128 90 L HN 0.154 nan 8.230 nan 0.000 0.483 91 E N 0.162 120.490 120.200 0.213 0.000 2.200 91 E HA -0.289 4.061 4.350 -0.000 0.000 0.211 91 E C -0.785 175.902 176.600 0.146 0.000 1.048 91 E CA 2.351 58.838 56.400 0.145 0.000 0.851 91 E CB -0.625 29.136 29.700 0.102 0.000 0.747 91 E HN 0.387 nan 8.360 nan 0.000 0.462 92 P HA -0.125 nan 4.420 nan 0.000 0.215 92 P C 0.684 178.029 177.300 0.075 0.000 1.157 92 P CA 1.226 64.385 63.100 0.099 0.000 0.859 92 P CB -0.151 31.593 31.700 0.073 0.000 0.786 93 Y N -0.843 119.477 120.300 0.033 0.000 2.207 93 Y HA -0.156 4.394 4.550 -0.000 0.000 0.287 93 Y C 2.275 178.180 175.900 0.009 0.000 1.156 93 Y CA 0.841 58.949 58.100 0.013 0.000 1.182 93 Y CB -1.419 37.044 38.460 0.005 0.000 0.979 93 Y HN -0.116 nan 8.280 nan 0.000 0.521 94 L N 0.735 122.071 121.223 0.187 0.000 1.976 94 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 94 L C 2.039 178.945 176.870 0.061 0.000 1.071 94 L CA 1.882 56.783 54.840 0.102 0.000 0.746 94 L CB -0.790 41.323 42.059 0.090 0.000 0.890 94 L HN 0.029 nan 8.230 nan 0.000 0.432 95 K N -0.721 119.711 120.400 0.054 0.000 2.293 95 K HA -0.265 4.055 4.320 -0.000 0.000 0.204 95 K C 1.971 178.579 176.600 0.013 0.000 1.045 95 K CA 1.525 57.830 56.287 0.030 0.000 0.933 95 K CB -0.087 32.429 32.500 0.027 0.000 0.736 95 K HN 0.379 nan 8.250 nan 0.000 0.463 96 E N 0.717 120.920 120.200 0.005 0.000 2.051 96 E HA -0.091 4.259 4.350 -0.000 0.000 0.189 96 E C 1.811 178.408 176.600 -0.005 0.000 0.979 96 E CA 0.851 57.240 56.400 -0.017 0.000 0.803 96 E CB -0.138 29.530 29.700 -0.053 0.000 0.761 96 E HN -0.041 nan 8.360 nan 0.000 0.451 97 V N 1.156 121.078 119.914 0.012 0.000 2.231 97 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 97 V C 2.494 178.591 176.094 0.005 0.000 1.054 97 V CA 2.152 64.458 62.300 0.010 0.000 1.015 97 V CB -0.519 31.316 31.823 0.020 0.000 0.638 97 V HN 0.347 nan 8.190 nan 0.000 0.444 98 I N -0.515 120.062 120.570 0.012 0.000 2.163 98 I HA -0.317 3.852 4.170 -0.000 0.000 0.243 98 I C 2.755 178.878 176.117 0.009 0.000 1.085 98 I CA 2.113 63.420 61.300 0.012 0.000 1.347 98 I CB -0.483 37.528 38.000 0.018 0.000 1.044 98 I HN 0.283 nan 8.210 nan 0.000 0.408 99 R N 1.160 121.663 120.500 0.006 0.000 2.083 99 R HA -0.220 4.120 4.340 -0.000 0.000 0.237 99 R C 2.141 178.441 176.300 -0.001 0.000 1.137 99 R CA 1.864 57.966 56.100 0.004 0.000 0.951 99 R CB -0.182 30.116 30.300 -0.003 0.000 0.851 99 R HN 0.398 nan 8.270 nan 0.000 0.434 100 E N -0.044 120.149 120.200 -0.010 0.000 2.038 100 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 100 E C 2.210 178.802 176.600 -0.014 0.000 1.000 100 E CA 1.330 57.718 56.400 -0.021 0.000 0.803 100 E CB -0.195 29.489 29.700 -0.027 0.000 0.750 100 E HN 0.310 nan 8.360 nan 0.000 0.448 101 R N 0.945 121.442 120.500 -0.005 0.000 2.082 101 R HA -0.166 4.174 4.340 -0.000 0.000 0.234 101 R C 2.535 178.845 176.300 0.016 0.000 1.136 101 R CA 1.214 57.315 56.100 0.003 0.000 0.935 101 R CB -0.497 29.806 30.300 0.005 0.000 0.842 101 R HN 0.187 nan 8.270 nan 0.000 0.430 102 L N 0.726 121.961 121.223 0.020 0.000 2.151 102 L HA -0.291 4.049 4.340 -0.000 0.000 0.215 102 L C 2.586 179.485 176.870 0.048 0.000 1.084 102 L CA 1.909 56.768 54.840 0.031 0.000 0.764 102 L CB -0.456 41.620 42.059 0.028 0.000 0.891 102 L HN 0.494 nan 8.230 nan 0.000 0.435 103 E N 0.146 120.371 120.200 0.041 0.000 1.999 103 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 103 E C 2.253 178.911 176.600 0.097 0.000 0.995 103 E CA 0.936 57.374 56.400 0.065 0.000 0.825 103 E CB -0.034 29.672 29.700 0.010 0.000 0.777 103 E HN 0.310 nan 8.360 nan 0.000 0.459 104 R N 0.458 120.979 120.500 0.036 0.000 2.165 104 R HA -0.261 4.079 4.340 -0.000 0.000 0.254 104 R C 2.433 178.805 176.300 0.119 0.000 1.153 104 R CA 2.185 58.313 56.100 0.048 0.000 0.971 104 R CB -0.431 29.872 30.300 0.005 0.000 0.878 104 R HN 0.382 nan 8.270 nan 0.000 0.449 105 E N -0.030 120.223 120.200 0.088 0.000 2.031 105 E HA -0.159 4.191 4.350 -0.000 0.000 0.193 105 E C 2.024 178.685 176.600 0.101 0.000 0.994 105 E CA 1.267 57.716 56.400 0.082 0.000 0.800 105 E CB -0.101 29.631 29.700 0.054 0.000 0.752 105 E HN 0.425 nan 8.360 nan 0.000 0.447 106 A N 0.751 123.639 122.820 0.113 0.000 2.066 106 A HA -0.142 4.178 4.320 -0.000 0.000 0.218 106 A C 1.765 179.429 177.584 0.134 0.000 1.157 106 A CA 0.521 52.618 52.037 0.100 0.000 0.670 106 A CB -0.649 18.404 19.000 0.088 0.000 0.804 106 A HN 0.546 nan 8.150 nan 0.000 0.453 107 W N 1.049 122.349 121.300 -0.001 0.000 2.584 107 W HA 0.026 4.686 4.660 -0.000 0.000 0.264 107 W C -0.120 176.399 176.519 -0.001 0.000 1.264 107 W CA 0.705 58.049 57.345 -0.001 0.000 1.306 107 W CB -0.128 29.331 29.460 -0.002 0.000 1.110 107 W HN 0.268 nan 8.180 nan 0.000 0.606 108 N N 2.455 121.274 118.700 0.199 0.000 3.111 108 N HA 0.047 4.787 4.740 -0.000 0.000 0.302 108 N C -0.545 174.975 175.510 0.018 0.000 1.317 108 N CA 0.748 53.866 53.050 0.113 0.000 1.151 108 N CB 0.018 38.574 38.487 0.116 0.000 1.456 108 N HN 0.197 nan 8.380 nan 0.000 0.547 109 K N 0.000 120.366 120.400 -0.056 0.000 2.780 109 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 109 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 109 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 109 K HN 0.000 nan 8.250 nan 0.000 0.543