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 3l75_1_F DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPEDLYNERM DATA SEQUENCE FRIKRALDLS LKHRILPKEQ WVKYEEDKPY LEPYLKEVIR ERLEREAWNK DATA SEQUENCE K VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 10 G HA2 0.000 nan 3.960 nan 0.000 0.244 10 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 10 G C 0.000 174.909 174.900 0.016 0.000 0.946 10 G CA 0.000 45.106 45.100 0.011 0.000 0.502 11 R N 0.464 120.974 120.500 0.015 0.000 2.694 11 R HA 0.302 4.642 4.340 0.000 0.000 0.334 11 R C 1.613 177.923 176.300 0.018 0.000 1.143 11 R CA -0.336 55.777 56.100 0.022 0.000 1.073 11 R CB 0.384 30.699 30.300 0.025 0.000 1.366 11 R HN 0.290 nan 8.270 nan 0.000 0.577 12 L N 0.600 121.830 121.223 0.011 0.000 1.976 12 L HA -0.170 4.170 4.340 0.000 0.000 0.209 12 L C 1.927 178.805 176.870 0.014 0.000 1.071 12 L CA 1.945 56.787 54.840 0.004 0.000 0.746 12 L CB -0.169 41.888 42.059 -0.004 0.000 0.890 12 L HN 0.194 nan 8.230 nan 0.000 0.432 13 M N -0.627 118.987 119.600 0.023 0.000 2.082 13 M HA -0.256 4.224 4.480 0.000 0.000 0.258 13 M C 2.162 178.494 176.300 0.054 0.000 1.069 13 M CA 2.108 57.431 55.300 0.038 0.000 1.102 13 M CB -1.550 31.076 32.600 0.042 0.000 1.336 13 M HN 0.451 nan 8.290 nan 0.000 0.404 14 D N -0.251 120.181 120.400 0.053 0.000 2.144 14 D HA -0.137 4.503 4.640 0.000 0.000 0.199 14 D C 2.104 178.408 176.300 0.007 0.000 0.984 14 D CA 1.270 55.305 54.000 0.059 0.000 0.834 14 D CB 0.132 40.975 40.800 0.072 0.000 0.955 14 D HN 0.256 nan 8.370 nan 0.000 0.465 15 R N -0.231 120.278 120.500 0.014 0.000 2.073 15 R HA -0.057 4.283 4.340 0.000 0.000 0.234 15 R C 2.544 178.876 176.300 0.053 0.000 1.134 15 R CA 1.233 57.340 56.100 0.012 0.000 0.952 15 R CB -0.356 29.949 30.300 0.008 0.000 0.850 15 R HN 0.324 nan 8.270 nan 0.000 0.433 16 I N 0.498 121.109 120.570 0.068 0.000 2.127 16 I HA -0.327 3.844 4.170 0.000 0.000 0.241 16 I C 2.527 178.800 176.117 0.259 0.000 1.075 16 I CA 1.472 62.865 61.300 0.156 0.000 1.334 16 I CB -0.293 37.761 38.000 0.091 0.000 1.040 16 I HN 0.164 nan 8.210 nan 0.000 0.405 17 R N 0.580 121.166 120.500 0.142 0.000 2.117 17 R HA -0.245 4.096 4.340 0.000 0.000 0.243 17 R C 2.304 178.587 176.300 -0.029 0.000 1.143 17 R CA 1.587 57.776 56.100 0.148 0.000 0.968 17 R CB -0.376 30.023 30.300 0.165 0.000 0.863 17 R HN 0.350 nan 8.270 nan 0.000 0.444 18 K N -0.091 120.109 120.400 -0.333 0.000 2.155 18 K HA -0.178 4.142 4.320 0.000 0.000 0.203 18 K C 1.857 178.407 176.600 -0.083 0.000 1.052 18 K CA 1.054 56.964 56.287 -0.629 0.000 0.948 18 K CB -0.138 31.983 32.500 -0.631 0.000 0.728 18 K HN 0.206 nan 8.250 nan 0.000 0.448 19 W N 0.364 121.618 121.300 -0.077 0.000 2.378 19 W HA -0.231 4.429 4.660 -0.000 0.000 0.313 19 W C 1.772 178.319 176.519 0.047 0.000 1.197 19 W CA 1.480 58.825 57.345 -0.000 0.000 1.304 19 W CB -0.640 28.832 29.460 0.021 0.000 1.148 19 W HN 0.118 nan 8.180 nan 0.000 0.494 20 Y N 0.066 120.293 120.300 -0.123 0.000 2.128 20 Y HA -0.332 4.218 4.550 0.000 0.000 0.284 20 Y C 2.569 178.281 175.900 -0.314 0.000 1.154 20 Y CA 2.501 60.362 58.100 -0.398 0.000 1.149 20 Y CB -1.529 36.950 38.460 0.033 0.000 0.976 20 Y HN 0.196 nan 8.280 nan 0.000 0.505 21 Y N 1.259 121.464 120.300 -0.159 0.000 2.081 21 Y HA -0.362 4.188 4.550 0.000 0.000 0.280 21 Y C 2.296 177.918 175.900 -0.463 0.000 1.163 21 Y CA 2.469 60.447 58.100 -0.202 0.000 1.135 21 Y CB -0.742 37.770 38.460 0.088 0.000 0.970 21 Y HN 0.187 nan 8.280 nan 0.000 0.498 22 N N 0.094 118.639 118.700 -0.258 0.000 2.244 22 N HA -0.128 4.612 4.740 0.000 0.000 0.183 22 N C 1.910 177.095 175.510 -0.542 0.000 1.016 22 N CA 1.133 53.980 53.050 -0.339 0.000 0.866 22 N CB -0.423 37.996 38.487 -0.113 0.000 0.980 22 N HN 0.521 nan 8.380 nan 0.000 0.430 23 A N 1.373 123.743 122.820 -0.750 0.000 1.898 23 A HA 0.084 4.404 4.320 0.000 0.000 0.216 23 A C 2.437 179.584 177.584 -0.728 0.000 1.181 23 A CA 1.581 53.136 52.037 -0.803 0.000 0.620 23 A CB -0.713 17.535 19.000 -1.253 0.000 0.819 23 A HN 0.282 nan 8.150 nan 0.000 0.442 24 A N -1.459 120.812 122.820 -0.915 0.000 1.873 24 A HA 0.203 4.523 4.320 0.000 0.000 0.218 24 A C 2.352 179.590 177.584 -0.577 0.000 1.193 24 A CA 2.340 53.934 52.037 -0.738 0.000 0.629 24 A CB -1.303 17.260 19.000 -0.729 0.000 0.826 24 A HN 2.040 nan 8.150 nan 0.000 0.447 25 G N -2.144 106.184 108.800 -0.787 0.000 2.159 25 G HA2 -0.325 3.635 3.960 0.000 0.000 0.256 25 G HA3 -0.325 3.635 3.960 0.000 0.000 0.256 25 G C 0.603 175.214 174.900 -0.482 0.000 0.977 25 G CA 0.839 45.559 45.100 -0.633 0.000 0.652 25 G HN 1.243 nan 8.290 nan 0.000 0.531 26 F N 1.681 121.449 119.950 -0.303 0.000 2.502 26 F HA 0.071 4.598 4.527 0.000 0.000 0.298 26 F C 1.919 177.640 175.800 -0.133 0.000 1.111 26 F CA 0.767 58.675 58.000 -0.153 0.000 1.445 26 F CB -0.686 38.215 39.000 -0.166 0.000 1.081 26 F HN 0.259 nan 8.300 nan 0.000 0.558 27 N N 1.928 120.355 118.700 -0.455 0.000 2.459 27 N HA -0.167 4.573 4.740 0.000 0.000 0.181 27 N C 1.075 176.406 175.510 -0.298 0.000 1.046 27 N CA 0.884 53.804 53.050 -0.217 0.000 0.904 27 N CB -0.548 37.770 38.487 -0.282 0.000 0.964 27 N HN 0.434 nan 8.380 nan 0.000 0.444 28 K N -0.614 119.422 120.400 -0.607 0.000 2.365 28 K HA -0.025 4.295 4.320 0.000 0.000 0.199 28 K C 0.530 176.776 176.600 -0.590 0.000 1.045 28 K CA 0.688 56.326 56.287 -1.082 0.000 0.962 28 K CB -0.075 31.673 32.500 -1.254 0.000 0.759 28 K HN 0.251 nan 8.250 nan 0.000 0.469 29 Y N -0.430 119.735 120.300 -0.225 0.000 2.457 29 Y HA 0.154 4.704 4.550 0.000 0.000 0.263 29 Y C 1.415 177.294 175.900 -0.036 0.000 1.164 29 Y CA 0.253 58.291 58.100 -0.103 0.000 1.274 29 Y CB 1.080 39.489 38.460 -0.086 0.000 1.097 29 Y HN 0.192 nan 8.280 nan 0.000 0.523 30 G N 0.537 109.408 108.800 0.118 0.000 2.157 30 G HA2 -0.271 3.689 3.960 0.000 0.000 0.248 30 G HA3 -0.271 3.689 3.960 0.000 0.000 0.248 30 G C -0.066 174.929 174.900 0.158 0.000 0.979 30 G CA -0.100 45.084 45.100 0.141 0.000 0.650 30 G HN 0.216 nan 8.290 nan 0.000 0.529 31 L N 1.274 122.612 121.223 0.192 0.000 2.350 31 L HA 0.576 4.916 4.340 0.000 0.000 0.275 31 L C 1.234 178.275 176.870 0.286 0.000 1.099 31 L CA -0.860 54.089 54.840 0.182 0.000 0.808 31 L CB 0.826 42.958 42.059 0.121 0.000 1.149 31 L HN 0.055 nan 8.230 nan 0.000 0.442 32 M N 1.934 121.666 119.600 0.220 0.000 2.247 32 M HA 0.199 4.679 4.480 0.000 0.000 0.326 32 M C 1.251 177.585 176.300 0.058 0.000 1.134 32 M CA -0.010 55.453 55.300 0.272 0.000 1.136 32 M CB 0.968 33.752 32.600 0.308 0.000 1.454 32 M HN 0.626 nan 8.290 nan 0.000 0.467 33 R N 0.982 121.528 120.500 0.077 0.000 2.094 33 R HA -0.211 4.129 4.340 0.000 0.000 0.239 33 R C 0.863 176.970 176.300 -0.323 0.000 1.137 33 R CA 2.438 58.322 56.100 -0.360 0.000 0.943 33 R CB -0.087 30.250 30.300 0.061 0.000 0.850 33 R HN 0.636 nan 8.270 nan 0.000 0.433 34 D N 0.523 120.809 120.400 -0.191 0.000 2.265 34 D HA -0.132 4.508 4.640 0.000 0.000 0.208 34 D C 1.201 177.417 176.300 -0.141 0.000 0.977 34 D CA 1.073 54.902 54.000 -0.285 0.000 0.871 34 D CB -0.308 40.059 40.800 -0.722 0.000 0.925 34 D HN 0.320 nan 8.370 nan 0.000 0.485 35 D N -0.845 119.548 120.400 -0.011 0.000 2.269 35 D HA -0.075 4.565 4.640 0.000 0.000 0.208 35 D C 1.945 178.187 176.300 -0.097 0.000 0.963 35 D CA 1.059 55.076 54.000 0.028 0.000 0.864 35 D CB -0.242 40.579 40.800 0.036 0.000 0.936 35 D HN 0.340 nan 8.370 nan 0.000 0.505 36 T N -1.905 112.520 114.554 -0.215 0.000 3.107 36 T HA 0.142 4.492 4.350 0.000 0.000 0.249 36 T C 1.096 175.710 174.700 -0.143 0.000 1.096 36 T CA -0.272 61.690 62.100 -0.230 0.000 1.012 36 T CB -0.148 68.468 68.868 -0.420 0.000 0.977 36 T HN -0.030 nan 8.240 nan 0.000 0.527 37 L N 2.286 123.438 121.223 -0.118 0.000 2.485 37 L HA 0.221 4.561 4.340 0.000 0.000 0.275 37 L C 0.432 177.304 176.870 0.003 0.000 1.207 37 L CA -0.890 53.917 54.840 -0.055 0.000 0.855 37 L CB 0.138 42.154 42.059 -0.073 0.000 1.114 37 L HN 0.310 nan 8.230 nan 0.000 0.485 38 Y N 2.967 123.230 120.300 -0.061 0.000 2.465 38 Y HA 0.011 4.561 4.550 0.000 0.000 0.331 38 Y C 0.471 176.352 175.900 -0.033 0.000 1.102 38 Y CA -0.650 57.423 58.100 -0.045 0.000 1.358 38 Y CB 0.291 38.730 38.460 -0.035 0.000 1.213 38 Y HN 0.509 nan 8.280 nan 0.000 0.525 39 E N 6.037 125.881 120.200 -0.592 0.000 2.053 39 E HA -0.019 4.331 4.350 0.000 0.000 0.297 39 E C -0.260 175.880 176.600 -0.765 0.000 1.173 39 E CA -0.238 55.844 56.400 -0.530 0.000 1.219 39 E CB -0.375 29.149 29.700 -0.292 0.000 1.103 39 E HN 0.671 nan 8.360 nan 0.000 0.476 40 D N 0.400 120.395 120.400 -0.675 0.000 2.425 40 D HA -0.032 4.608 4.640 0.000 0.000 0.274 40 D C 0.695 176.879 176.300 -0.193 0.000 1.242 40 D CA -0.392 53.364 54.000 -0.407 0.000 1.060 40 D CB 0.506 41.233 40.800 -0.122 0.000 1.112 40 D HN -0.121 nan 8.370 nan 0.000 0.561 41 D N -0.819 119.528 120.400 -0.089 0.000 2.097 41 D HA -0.131 4.509 4.640 0.000 0.000 0.195 41 D C 1.489 177.762 176.300 -0.045 0.000 0.989 41 D CA 1.095 55.063 54.000 -0.054 0.000 0.827 41 D CB -0.258 40.529 40.800 -0.021 0.000 0.966 41 D HN 0.374 nan 8.370 nan 0.000 0.456 42 D N 0.123 120.502 120.400 -0.034 0.000 2.097 42 D HA -0.106 4.534 4.640 0.000 0.000 0.195 42 D C 2.338 178.622 176.300 -0.026 0.000 0.989 42 D CA 0.583 54.572 54.000 -0.019 0.000 0.827 42 D CB -0.309 40.487 40.800 -0.007 0.000 0.966 42 D HN 0.080 nan 8.370 nan 0.000 0.456 43 V N 1.543 121.425 119.914 -0.054 0.000 2.343 43 V HA -0.240 3.880 4.120 0.000 0.000 0.247 43 V C 2.397 178.462 176.094 -0.048 0.000 1.051 43 V CA 1.508 63.773 62.300 -0.058 0.000 1.036 43 V CB -0.423 31.340 31.823 -0.101 0.000 0.654 43 V HN 0.180 nan 8.190 nan 0.000 0.451 44 K N -0.062 120.297 120.400 -0.068 0.000 2.032 44 K HA -0.272 4.048 4.320 0.000 0.000 0.209 44 K C 2.243 178.831 176.600 -0.020 0.000 1.048 44 K CA 1.900 58.159 56.287 -0.045 0.000 0.927 44 K CB -0.223 32.242 32.500 -0.059 0.000 0.712 44 K HN 0.433 nan 8.250 nan 0.000 0.441 45 E N 1.167 121.356 120.200 -0.017 0.000 2.077 45 E HA -0.148 4.202 4.350 0.000 0.000 0.193 45 E C 1.760 178.366 176.600 0.010 0.000 0.989 45 E CA 1.607 58.005 56.400 -0.005 0.000 0.800 45 E CB -0.217 29.483 29.700 0.000 0.000 0.746 45 E HN 0.265 nan 8.360 nan 0.000 0.452 46 A N 0.731 123.563 122.820 0.021 0.000 1.877 46 A HA -0.149 4.171 4.320 0.000 0.000 0.216 46 A C 2.394 179.972 177.584 -0.011 0.000 1.186 46 A CA 1.573 53.637 52.037 0.046 0.000 0.620 46 A CB -0.902 18.136 19.000 0.063 0.000 0.822 46 A HN 0.359 nan 8.150 nan 0.000 0.443 47 L N -0.585 120.642 121.223 0.007 0.000 2.043 47 L HA -0.261 4.079 4.340 0.000 0.000 0.212 47 L C 2.446 179.320 176.870 0.008 0.000 1.075 47 L CA 1.942 56.813 54.840 0.050 0.000 0.752 47 L CB -0.490 41.636 42.059 0.111 0.000 0.891 47 L HN 0.390 nan 8.230 nan 0.000 0.432 48 K N -0.199 120.183 120.400 -0.029 0.000 2.360 48 K HA -0.141 4.179 4.320 0.000 0.000 0.201 48 K C 1.912 178.455 176.600 -0.097 0.000 1.046 48 K CA 0.918 57.153 56.287 -0.088 0.000 0.945 48 K CB -0.076 32.389 32.500 -0.059 0.000 0.750 48 K HN 0.391 nan 8.250 nan 0.000 0.464 49 R N 0.284 120.737 120.500 -0.077 0.000 2.290 49 R HA 0.177 4.517 4.340 0.000 0.000 0.197 49 R C 0.439 176.624 176.300 -0.192 0.000 0.913 49 R CA -0.155 55.916 56.100 -0.048 0.000 1.040 49 R CB 0.118 30.491 30.300 0.123 0.000 0.992 49 R HN 0.072 nan 8.270 nan 0.000 0.500 50 L N 2.816 123.853 121.223 -0.310 0.000 2.483 50 L HA 0.089 4.429 4.340 0.000 0.000 0.276 50 L C -1.995 174.798 176.870 -0.130 0.000 1.213 50 L CA -1.575 53.062 54.840 -0.338 0.000 0.843 50 L CB 0.151 42.138 42.059 -0.121 0.000 1.107 50 L HN -0.244 nan 8.230 nan 0.000 0.487 51 P HA 0.037 nan 4.420 nan 0.000 0.275 51 P C 0.300 177.605 177.300 0.008 0.000 1.227 51 P CA -0.258 62.841 63.100 -0.003 0.000 0.781 51 P CB 0.862 32.586 31.700 0.040 0.000 0.906 52 E N 3.173 123.372 120.200 -0.002 0.000 2.119 52 E HA -0.357 3.993 4.350 0.000 0.000 0.221 52 E C 1.374 178.013 176.600 0.065 0.000 1.062 52 E CA 2.629 59.041 56.400 0.021 0.000 0.894 52 E CB -0.561 29.140 29.700 0.002 0.000 0.785 52 E HN 0.609 nan 8.360 nan 0.000 0.472 53 D N 0.260 120.678 120.400 0.029 0.000 2.104 53 D HA -0.224 4.416 4.640 0.000 0.000 0.194 53 D C 2.299 178.593 176.300 -0.010 0.000 0.994 53 D CA 1.495 55.502 54.000 0.011 0.000 0.830 53 D CB -0.736 40.064 40.800 -0.001 0.000 0.959 53 D HN 0.401 nan 8.370 nan 0.000 0.452 54 L N -0.791 120.420 121.223 -0.019 0.000 2.131 54 L HA -0.179 4.161 4.340 0.000 0.000 0.210 54 L C 2.727 179.514 176.870 -0.137 0.000 1.092 54 L CA 1.137 55.916 54.840 -0.103 0.000 0.759 54 L CB -0.542 41.469 42.059 -0.079 0.000 0.903 54 L HN 0.044 nan 8.230 nan 0.000 0.435 55 Y N 1.081 121.295 120.300 -0.143 0.000 2.184 55 Y HA -0.180 4.370 4.550 0.000 0.000 0.290 55 Y C 2.528 178.376 175.900 -0.087 0.000 1.129 55 Y CA 1.525 59.554 58.100 -0.118 0.000 1.144 55 Y CB -0.084 38.326 38.460 -0.084 0.000 0.995 55 Y HN 0.193 nan 8.280 nan 0.000 0.513 56 N N 0.504 119.229 118.700 0.042 0.000 2.244 56 N HA -0.147 4.593 4.740 0.000 0.000 0.183 56 N C 1.596 177.072 175.510 -0.057 0.000 1.016 56 N CA 1.568 54.612 53.050 -0.011 0.000 0.866 56 N CB -0.226 38.288 38.487 0.044 0.000 0.980 56 N HN 0.570 nan 8.380 nan 0.000 0.430 57 E N 0.663 120.816 120.200 -0.078 0.000 2.072 57 E HA -0.087 4.263 4.350 0.000 0.000 0.191 57 E C 2.061 178.607 176.600 -0.091 0.000 0.985 57 E CA 0.495 56.863 56.400 -0.054 0.000 0.801 57 E CB 0.030 29.676 29.700 -0.091 0.000 0.750 57 E HN 0.248 nan 8.360 nan 0.000 0.452 58 R N 0.534 120.886 120.500 -0.247 0.000 2.091 58 R HA -0.197 4.143 4.340 0.000 0.000 0.238 58 R C 2.271 178.450 176.300 -0.202 0.000 1.136 58 R CA 1.637 57.569 56.100 -0.279 0.000 0.959 58 R CB -0.154 29.916 30.300 -0.384 0.000 0.856 58 R HN 0.137 nan 8.270 nan 0.000 0.437 59 M N -0.118 119.331 119.600 -0.252 0.000 2.117 59 M HA -0.139 4.341 4.480 0.000 0.000 0.262 59 M C 1.796 178.057 176.300 -0.065 0.000 1.065 59 M CA 1.618 56.798 55.300 -0.199 0.000 1.114 59 M CB -0.428 32.037 32.600 -0.225 0.000 1.361 59 M HN 0.252 nan 8.290 nan 0.000 0.408 60 F N 0.472 120.348 119.950 -0.123 0.000 2.102 60 F HA -0.153 4.374 4.527 0.000 0.000 0.298 60 F C 2.205 177.973 175.800 -0.054 0.000 1.105 60 F CA 1.794 59.751 58.000 -0.072 0.000 1.239 60 F CB -0.468 38.498 39.000 -0.057 0.000 0.991 60 F HN 0.051 nan 8.300 nan 0.000 0.474 61 R N 0.292 120.714 120.500 -0.129 0.000 2.103 61 R HA -0.192 4.148 4.340 0.000 0.000 0.242 61 R C 2.325 178.499 176.300 -0.209 0.000 1.142 61 R CA 2.136 58.127 56.100 -0.181 0.000 0.960 61 R CB -0.663 29.617 30.300 -0.033 0.000 0.858 61 R HN 0.390 nan 8.270 nan 0.000 0.439 62 I N 0.564 121.033 120.570 -0.168 0.000 2.202 62 I HA -0.265 3.905 4.170 0.000 0.000 0.242 62 I C 2.617 178.629 176.117 -0.175 0.000 1.091 62 I CA 1.153 62.363 61.300 -0.150 0.000 1.368 62 I CB -0.288 37.635 38.000 -0.128 0.000 1.058 62 I HN 0.153 nan 8.210 nan 0.000 0.410 63 K N 1.120 121.401 120.400 -0.198 0.000 2.103 63 K HA -0.222 4.098 4.320 0.000 0.000 0.207 63 K C 2.426 178.889 176.600 -0.227 0.000 1.048 63 K CA 1.288 57.469 56.287 -0.177 0.000 0.930 63 K CB -0.085 32.335 32.500 -0.133 0.000 0.716 63 K HN 0.105 nan 8.250 nan 0.000 0.444 64 R N 0.204 120.469 120.500 -0.391 0.000 2.092 64 R HA -0.079 4.261 4.340 0.000 0.000 0.231 64 R C 2.007 178.209 176.300 -0.163 0.000 1.119 64 R CA 1.311 57.186 56.100 -0.375 0.000 0.970 64 R CB -0.221 29.685 30.300 -0.658 0.000 0.864 64 R HN 0.300 nan 8.270 nan 0.000 0.440 65 A N 0.917 123.662 122.820 -0.123 0.000 1.929 65 A HA -0.054 4.266 4.320 0.000 0.000 0.216 65 A C 2.232 179.789 177.584 -0.045 0.000 1.176 65 A CA 0.742 52.776 52.037 -0.006 0.000 0.628 65 A CB -0.356 18.603 19.000 -0.068 0.000 0.816 65 A HN 0.294 nan 8.150 nan 0.000 0.444 66 L N -0.620 120.540 121.223 -0.104 0.000 2.141 66 L HA -0.169 4.171 4.340 0.000 0.000 0.209 66 L C 2.281 179.107 176.870 -0.072 0.000 1.094 66 L CA 1.553 56.332 54.840 -0.102 0.000 0.763 66 L CB -0.463 41.535 42.059 -0.100 0.000 0.908 66 L HN 0.409 nan 8.230 nan 0.000 0.437 67 D N 0.292 120.654 120.400 -0.064 0.000 2.097 67 D HA -0.157 4.483 4.640 0.000 0.000 0.197 67 D C 2.318 178.603 176.300 -0.024 0.000 0.984 67 D CA 1.123 55.094 54.000 -0.049 0.000 0.826 67 D CB 0.057 40.825 40.800 -0.055 0.000 0.973 67 D HN 0.150 nan 8.370 nan 0.000 0.460 68 L N -0.169 121.066 121.223 0.020 0.000 2.046 68 L HA -0.159 4.181 4.340 0.000 0.000 0.208 68 L C 2.592 179.515 176.870 0.088 0.000 1.077 68 L CA 1.212 56.093 54.840 0.068 0.000 0.747 68 L CB -0.616 41.531 42.059 0.147 0.000 0.896 68 L HN 0.084 nan 8.230 nan 0.000 0.432 69 S N 0.532 116.295 115.700 0.105 0.000 2.359 69 S HA -0.197 4.273 4.470 0.000 0.000 0.224 69 S C 1.965 176.439 174.600 -0.210 0.000 1.035 69 S CA 1.835 60.040 58.200 0.009 0.000 1.018 69 S CB -0.303 62.841 63.200 -0.094 0.000 0.876 69 S HN 0.411 nan 8.310 nan 0.000 0.448 70 L N 0.469 121.585 121.223 -0.178 0.000 2.141 70 L HA 0.161 4.501 4.340 0.000 0.000 0.209 70 L C 1.917 178.625 176.870 -0.271 0.000 1.094 70 L CA 1.774 56.472 54.840 -0.235 0.000 0.763 70 L CB -0.651 41.338 42.059 -0.117 0.000 0.908 70 L HN 0.072 nan 8.230 nan 0.000 0.437 71 K N -1.637 118.675 120.400 -0.147 0.000 2.366 71 K HA -0.011 4.309 4.320 0.000 0.000 0.198 71 K C -0.131 176.484 176.600 0.024 0.000 1.044 71 K CA 0.587 56.845 56.287 -0.048 0.000 0.973 71 K CB -0.149 32.348 32.500 -0.006 0.000 0.767 71 K HN 0.396 nan 8.250 nan 0.000 0.475 72 H N 0.212 119.302 119.070 0.033 0.000 2.880 72 H HA -0.136 4.420 4.556 0.000 0.000 0.304 72 H C -0.516 174.814 175.328 0.004 0.000 1.259 72 H CA 0.606 56.670 56.048 0.028 0.000 1.153 72 H CB -1.100 28.672 29.762 0.017 0.000 1.395 72 H HN 0.185 nan 8.280 nan 0.000 0.420 73 R N -0.045 120.489 120.500 0.057 0.000 2.930 73 R HA 0.788 5.128 4.340 0.000 0.000 0.257 73 R C 0.991 177.218 176.300 -0.121 0.000 1.107 73 R CA -0.629 55.469 56.100 -0.002 0.000 0.999 73 R CB 2.174 32.478 30.300 0.007 0.000 1.209 73 R HN 0.245 nan 8.270 nan 0.000 0.486 74 I N -2.596 117.887 120.570 -0.146 0.000 3.343 74 I HA 0.514 4.684 4.170 0.000 0.000 0.315 74 I C -0.538 175.538 176.117 -0.069 0.000 1.153 74 I CA -1.313 59.801 61.300 -0.310 0.000 0.952 74 I CB 1.356 39.101 38.000 -0.425 0.000 1.287 74 I HN 0.198 nan 8.210 nan 0.000 0.472 75 L N 1.156 122.380 121.223 0.002 0.000 2.453 75 L HA 0.453 4.793 4.340 0.000 0.000 0.261 75 L C -2.230 174.851 176.870 0.352 0.000 1.179 75 L CA -1.558 53.391 54.840 0.182 0.000 0.813 75 L CB 0.308 42.504 42.059 0.229 0.000 1.110 75 L HN 0.342 nan 8.230 nan 0.000 0.466 76 P HA 0.003 nan 4.420 nan 0.000 0.271 76 P C 0.133 177.273 177.300 -0.267 0.000 1.216 76 P CA -0.202 62.897 63.100 -0.001 0.000 0.771 76 P CB 0.541 32.224 31.700 -0.028 0.000 0.864 77 K N 2.928 122.920 120.400 -0.681 0.000 2.259 77 K HA -0.268 4.052 4.320 0.000 0.000 0.206 77 K C 0.639 176.675 176.600 -0.941 0.000 1.044 77 K CA 1.928 57.245 56.287 -1.618 0.000 0.931 77 K CB 0.031 31.824 32.500 -1.179 0.000 0.726 77 K HN 0.423 nan 8.250 nan 0.000 0.467 78 E N 0.031 119.971 120.200 -0.433 0.000 2.427 78 E HA -0.099 4.251 4.350 0.000 0.000 0.196 78 E C 1.249 177.800 176.600 -0.081 0.000 1.028 78 E CA 0.741 57.014 56.400 -0.211 0.000 0.864 78 E CB 0.141 29.765 29.700 -0.126 0.000 0.813 78 E HN 0.462 nan 8.360 nan 0.000 0.514 79 Q N -0.538 119.248 119.800 -0.023 0.000 2.282 79 Q HA 0.054 4.394 4.340 0.000 0.000 0.206 79 Q C -0.343 175.824 176.000 0.279 0.000 0.878 79 Q CA -0.320 55.556 55.803 0.123 0.000 0.944 79 Q CB 0.273 29.092 28.738 0.135 0.000 1.100 79 Q HN 0.223 nan 8.270 nan 0.000 0.509 80 W N 2.060 123.374 121.300 0.023 0.000 2.223 80 W HA 0.080 4.740 4.660 0.000 0.000 0.334 80 W C 0.419 176.985 176.519 0.079 0.000 1.334 80 W CA -1.246 56.118 57.345 0.033 0.000 1.246 80 W CB 0.018 29.481 29.460 0.006 0.000 1.184 80 W HN -0.231 nan 8.180 nan 0.000 0.563 81 V N 4.517 124.625 119.914 0.323 0.000 2.740 81 V HA -0.001 4.119 4.120 0.000 0.000 0.303 81 V C 0.573 176.867 176.094 0.333 0.000 1.054 81 V CA -0.529 61.946 62.300 0.290 0.000 1.106 81 V CB -0.012 32.005 31.823 0.322 0.000 0.957 81 V HN 0.313 nan 8.190 nan 0.000 0.486 82 K N 2.793 123.323 120.400 0.216 0.000 2.143 82 K HA 0.237 4.557 4.320 0.000 0.000 0.272 82 K C 0.600 177.187 176.600 -0.021 0.000 1.001 82 K CA -0.586 55.800 56.287 0.165 0.000 0.915 82 K CB 0.988 33.553 32.500 0.108 0.000 1.047 82 K HN 0.646 nan 8.250 nan 0.000 0.458 83 Y N 3.199 123.309 120.300 -0.316 0.000 2.173 83 Y HA -0.312 4.238 4.550 0.000 0.000 0.282 83 Y C 1.669 177.328 175.900 -0.401 0.000 1.192 83 Y CA 2.168 59.777 58.100 -0.818 0.000 1.176 83 Y CB 0.197 38.350 38.460 -0.512 0.000 0.969 83 Y HN 0.656 nan 8.280 nan 0.000 0.519 84 E N -0.170 119.855 120.200 -0.293 0.000 2.489 84 E HA -0.064 4.286 4.350 0.000 0.000 0.193 84 E C 0.731 177.224 176.600 -0.179 0.000 1.057 84 E CA 0.806 57.038 56.400 -0.282 0.000 0.866 84 E CB -0.235 29.429 29.700 -0.060 0.000 0.916 84 E HN 0.723 nan 8.360 nan 0.000 0.500 85 E N 1.160 121.285 120.200 -0.126 0.000 2.538 85 E HA 0.041 4.392 4.350 0.000 0.000 0.207 85 E C -0.117 176.475 176.600 -0.014 0.000 1.002 85 E CA -0.250 56.126 56.400 -0.039 0.000 0.952 85 E CB 0.428 30.140 29.700 0.020 0.000 1.031 85 E HN 0.121 nan 8.360 nan 0.000 0.476 86 D N 3.047 123.399 120.400 -0.080 0.000 2.371 86 D HA -0.008 4.632 4.640 0.000 0.000 0.256 86 D C -0.363 175.957 176.300 0.033 0.000 1.193 86 D CA 0.003 54.023 54.000 0.033 0.000 0.881 86 D CB 0.678 41.495 40.800 0.029 0.000 1.143 86 D HN 0.036 nan 8.370 nan 0.000 0.473 87 K N 4.000 124.469 120.400 0.114 0.000 2.262 87 K HA 0.379 4.699 4.320 0.000 0.000 0.282 87 K C -2.283 174.412 176.600 0.158 0.000 1.066 87 K CA -1.609 54.755 56.287 0.129 0.000 0.901 87 K CB 1.526 34.122 32.500 0.160 0.000 1.089 87 K HN 0.112 nan 8.250 nan 0.000 0.476 88 P HA -0.031 nan 4.420 nan 0.000 0.226 88 P C -0.127 177.157 177.300 -0.028 0.000 1.783 88 P CA -0.428 62.653 63.100 -0.032 0.000 0.980 88 P CB -0.516 31.172 31.700 -0.021 0.000 1.967 89 Y N -0.264 120.076 120.300 0.067 0.000 2.333 89 Y HA -0.082 4.468 4.550 0.000 0.000 0.290 89 Y C 1.526 177.514 175.900 0.147 0.000 1.144 89 Y CA 0.813 58.971 58.100 0.096 0.000 1.228 89 Y CB -0.967 37.527 38.460 0.057 0.000 0.985 89 Y HN 0.059 nan 8.280 nan 0.000 0.542 90 L N 0.278 121.229 121.223 -0.453 0.000 2.470 90 L HA 0.164 4.504 4.340 0.000 0.000 0.219 90 L C 2.275 179.157 176.870 0.021 0.000 1.071 90 L CA 0.906 55.656 54.840 -0.150 0.000 0.850 90 L CB -0.580 41.255 42.059 -0.373 0.000 1.040 90 L HN 0.294 nan 8.230 nan 0.000 0.475 91 E N 0.168 120.327 120.200 -0.067 0.000 2.086 91 E HA -0.252 4.098 4.350 0.000 0.000 0.200 91 E C -0.663 175.953 176.600 0.026 0.000 1.012 91 E CA 1.959 58.346 56.400 -0.020 0.000 0.812 91 E CB -0.684 28.994 29.700 -0.037 0.000 0.743 91 E HN 0.380 nan 8.360 nan 0.000 0.453 92 P HA -0.167 nan 4.420 nan 0.000 0.215 92 P C 0.693 177.939 177.300 -0.090 0.000 1.157 92 P CA 1.423 64.488 63.100 -0.057 0.000 0.868 92 P CB -0.169 31.454 31.700 -0.128 0.000 0.788 93 Y N -0.966 119.333 120.300 -0.002 0.000 2.114 93 Y HA -0.149 4.401 4.550 0.000 0.000 0.284 93 Y C 2.342 178.237 175.900 -0.007 0.000 1.143 93 Y CA 0.826 58.928 58.100 0.004 0.000 1.135 93 Y CB -1.530 36.943 38.460 0.021 0.000 0.980 93 Y HN -0.154 nan 8.280 nan 0.000 0.499 94 L N 0.826 122.146 121.223 0.162 0.000 2.043 94 L HA -0.257 4.083 4.340 0.000 0.000 0.212 94 L C 2.010 178.902 176.870 0.037 0.000 1.075 94 L CA 1.891 56.773 54.840 0.070 0.000 0.752 94 L CB -0.732 41.344 42.059 0.029 0.000 0.891 94 L HN 0.113 nan 8.230 nan 0.000 0.432 95 K N -0.853 119.560 120.400 0.021 0.000 2.057 95 K HA -0.237 4.083 4.320 0.000 0.000 0.207 95 K C 2.059 178.659 176.600 0.000 0.000 1.049 95 K CA 1.504 57.794 56.287 0.004 0.000 0.931 95 K CB -0.143 32.352 32.500 -0.009 0.000 0.714 95 K HN 0.315 nan 8.250 nan 0.000 0.440 96 E N 0.952 121.147 120.200 -0.008 0.000 2.051 96 E HA -0.149 4.201 4.350 0.000 0.000 0.192 96 E C 1.792 178.395 176.600 0.006 0.000 0.991 96 E CA 1.168 57.560 56.400 -0.013 0.000 0.799 96 E CB -0.230 29.450 29.700 -0.033 0.000 0.748 96 E HN -0.007 nan 8.360 nan 0.000 0.449 97 V N 0.789 120.718 119.914 0.025 0.000 2.287 97 V HA -0.279 3.841 4.120 0.000 0.000 0.248 97 V C 2.428 178.531 176.094 0.014 0.000 1.053 97 V CA 2.079 64.393 62.300 0.024 0.000 1.027 97 V CB -0.455 31.390 31.823 0.036 0.000 0.646 97 V HN 0.345 nan 8.190 nan 0.000 0.447 98 I N -0.663 119.916 120.570 0.014 0.000 2.394 98 I HA -0.217 3.953 4.170 0.000 0.000 0.251 98 I C 2.676 178.801 176.117 0.013 0.000 1.136 98 I CA 1.440 62.748 61.300 0.013 0.000 1.425 98 I CB -0.403 37.605 38.000 0.013 0.000 1.079 98 I HN 0.212 nan 8.210 nan 0.000 0.425 99 R N 1.212 121.717 120.500 0.009 0.000 2.081 99 R HA -0.176 4.164 4.340 0.000 0.000 0.235 99 R C 2.118 178.424 176.300 0.009 0.000 1.131 99 R CA 1.536 57.641 56.100 0.009 0.000 0.960 99 R CB -0.011 30.291 30.300 0.002 0.000 0.856 99 R HN 0.366 nan 8.270 nan 0.000 0.436 100 E N -0.327 119.875 120.200 0.003 0.000 2.047 100 E HA -0.196 4.154 4.350 0.000 0.000 0.191 100 E C 2.119 178.720 176.600 0.002 0.000 0.987 100 E CA 0.913 57.310 56.400 -0.004 0.000 0.799 100 E CB -0.100 29.594 29.700 -0.011 0.000 0.752 100 E HN 0.239 nan 8.360 nan 0.000 0.449 101 R N 0.849 121.353 120.500 0.007 0.000 2.083 101 R HA -0.156 4.184 4.340 0.000 0.000 0.237 101 R C 2.365 178.680 176.300 0.025 0.000 1.137 101 R CA 1.155 57.263 56.100 0.013 0.000 0.951 101 R CB -0.241 30.067 30.300 0.013 0.000 0.851 101 R HN 0.178 nan 8.270 nan 0.000 0.434 102 L N 0.297 121.537 121.223 0.028 0.000 2.083 102 L HA -0.174 4.166 4.340 0.000 0.000 0.209 102 L C 2.616 179.521 176.870 0.058 0.000 1.083 102 L CA 1.556 56.419 54.840 0.039 0.000 0.752 102 L CB -0.589 41.490 42.059 0.033 0.000 0.899 102 L HN 0.404 nan 8.230 nan 0.000 0.433 103 E N 0.716 120.949 120.200 0.055 0.000 2.031 103 E HA -0.244 4.106 4.350 0.000 0.000 0.193 103 E C 2.363 179.032 176.600 0.115 0.000 0.994 103 E CA 1.241 57.692 56.400 0.085 0.000 0.800 103 E CB 0.060 29.786 29.700 0.043 0.000 0.752 103 E HN 0.371 nan 8.360 nan 0.000 0.447 104 R N 0.374 120.907 120.500 0.055 0.000 2.083 104 R HA -0.166 4.174 4.340 0.000 0.000 0.237 104 R C 2.494 178.865 176.300 0.118 0.000 1.137 104 R CA 1.832 57.966 56.100 0.056 0.000 0.951 104 R CB -0.362 29.943 30.300 0.009 0.000 0.851 104 R HN 0.328 nan 8.270 nan 0.000 0.434 105 E N 0.396 120.647 120.200 0.085 0.000 2.058 105 E HA -0.218 4.132 4.350 0.000 0.000 0.194 105 E C 2.067 178.726 176.600 0.099 0.000 0.997 105 E CA 1.380 57.828 56.400 0.079 0.000 0.801 105 E CB -0.125 29.607 29.700 0.054 0.000 0.746 105 E HN 0.390 nan 8.360 nan 0.000 0.450 106 A N 1.187 124.075 122.820 0.114 0.000 1.877 106 A HA -0.187 4.133 4.320 0.000 0.000 0.216 106 A C 1.927 179.594 177.584 0.139 0.000 1.186 106 A CA 1.033 53.133 52.037 0.105 0.000 0.620 106 A CB -0.917 18.145 19.000 0.103 0.000 0.822 106 A HN 0.537 nan 8.150 nan 0.000 0.443 107 W N 1.317 122.618 121.300 0.001 0.000 2.402 107 W HA -0.092 4.568 4.660 0.000 0.000 0.286 107 W C 0.902 177.421 176.519 0.001 0.000 1.221 107 W CA 1.590 58.936 57.345 0.001 0.000 1.257 107 W CB -0.315 29.145 29.460 0.001 0.000 1.120 107 W HN 0.376 nan 8.180 nan 0.000 0.551 108 N N 0.713 119.580 118.700 0.278 0.000 2.521 108 N HA -0.060 4.680 4.740 0.000 0.000 0.188 108 N C 0.259 175.816 175.510 0.078 0.000 1.146 108 N CA 0.766 53.922 53.050 0.176 0.000 0.893 108 N CB -0.210 38.357 38.487 0.133 0.000 0.975 108 N HN 0.169 nan 8.380 nan 0.000 0.451 109 K N 1.525 121.951 120.400 0.044 0.000 3.141 109 K HA 0.148 4.468 4.320 0.000 0.000 0.248 109 K C -0.328 176.250 176.600 -0.037 0.000 1.282 109 K CA -0.084 56.207 56.287 0.006 0.000 1.251 109 K CB 0.195 32.699 32.500 0.008 0.000 1.533 109 K HN 0.022 nan 8.250 nan 0.000 0.409 110 K N 0.000 120.373 120.400 -0.045 0.000 2.780 110 K HA 0.000 4.320 4.320 0.000 0.000 0.191 110 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 110 K CB 0.000 32.460 32.500 -0.067 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543