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 3l73_1_S 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 0.000 174.916 174.900 0.026 0.000 0.946 10 G CA 0.000 45.113 45.100 0.021 0.000 0.502 11 R N -0.075 120.439 120.500 0.024 0.000 2.849 11 R HA 0.153 4.493 4.340 -0.000 0.000 0.238 11 R C 1.586 177.899 176.300 0.021 0.000 1.403 11 R CA -0.074 56.043 56.100 0.028 0.000 1.303 11 R CB -0.150 30.165 30.300 0.025 0.000 1.191 11 R HN 0.325 nan 8.270 nan 0.000 0.533 12 L N 0.262 121.496 121.223 0.019 0.000 2.187 12 L HA 0.035 4.375 4.340 -0.000 0.000 0.197 12 L C 1.822 178.701 176.870 0.015 0.000 1.090 12 L CA 1.387 56.233 54.840 0.010 0.000 0.781 12 L CB -0.288 41.774 42.059 0.004 0.000 0.956 12 L HN 0.145 nan 8.230 nan 0.000 0.463 13 M N -1.857 117.758 119.600 0.025 0.000 2.659 13 M HA -0.012 4.468 4.480 -0.000 0.000 0.243 13 M C 0.903 177.240 176.300 0.062 0.000 1.111 13 M CA 1.148 56.473 55.300 0.041 0.000 1.070 13 M CB -1.147 31.479 32.600 0.043 0.000 1.525 13 M HN 0.268 nan 8.290 nan 0.000 0.517 14 D N 1.916 122.348 120.400 0.053 0.000 2.378 14 D HA -0.009 4.631 4.640 -0.000 0.000 0.227 14 D C 1.687 178.003 176.300 0.028 0.000 1.012 14 D CA 0.541 54.581 54.000 0.067 0.000 0.905 14 D CB 0.318 41.157 40.800 0.064 0.000 0.895 14 D HN 0.575 nan 8.370 nan 0.000 0.532 15 R N -0.565 119.945 120.500 0.017 0.000 2.119 15 R HA 0.199 4.539 4.340 -0.000 0.000 0.202 15 R C 2.498 178.825 176.300 0.044 0.000 1.114 15 R CA -0.226 55.870 56.100 -0.005 0.000 1.089 15 R CB -0.248 30.053 30.300 0.002 0.000 1.000 15 R HN 0.089 nan 8.270 nan 0.000 0.487 16 I N 1.713 122.330 120.570 0.078 0.000 2.143 16 I HA -0.370 3.800 4.170 -0.000 0.000 0.245 16 I C 2.561 178.862 176.117 0.308 0.000 1.068 16 I CA 1.721 63.124 61.300 0.173 0.000 1.326 16 I CB -0.277 37.784 38.000 0.101 0.000 1.028 16 I HN 0.180 nan 8.210 nan 0.000 0.412 17 R N 0.482 121.098 120.500 0.193 0.000 2.080 17 R HA -0.235 4.105 4.340 -0.000 0.000 0.236 17 R C 2.368 178.729 176.300 0.102 0.000 1.137 17 R CA 1.702 57.944 56.100 0.238 0.000 0.943 17 R CB -0.440 30.011 30.300 0.251 0.000 0.846 17 R HN 0.321 nan 8.270 nan 0.000 0.431 18 K N 0.007 120.197 120.400 -0.349 0.000 2.152 18 K HA -0.220 4.100 4.320 -0.000 0.000 0.206 18 K C 1.896 178.423 176.600 -0.122 0.000 1.048 18 K CA 1.509 57.318 56.287 -0.796 0.000 0.933 18 K CB -0.160 31.831 32.500 -0.849 0.000 0.721 18 K HN 0.240 nan 8.250 nan 0.000 0.447 19 W N 0.472 121.725 121.300 -0.079 0.000 2.380 19 W HA -0.256 4.404 4.660 -0.000 0.000 0.317 19 W C 1.935 178.505 176.519 0.084 0.000 1.196 19 W CA 1.672 59.026 57.345 0.014 0.000 1.307 19 W CB -0.847 28.633 29.460 0.034 0.000 1.157 19 W HN 0.131 nan 8.180 nan 0.000 0.483 20 Y N 0.038 120.276 120.300 -0.103 0.000 2.165 20 Y HA -0.336 4.214 4.550 -0.000 0.000 0.286 20 Y C 2.518 178.256 175.900 -0.269 0.000 1.155 20 Y CA 2.418 60.284 58.100 -0.391 0.000 1.164 20 Y CB -1.536 36.966 38.460 0.070 0.000 0.978 20 Y HN 0.226 nan 8.280 nan 0.000 0.513 21 Y N 1.019 121.229 120.300 -0.150 0.000 2.193 21 Y HA -0.324 4.226 4.550 -0.000 0.000 0.285 21 Y C 2.126 177.767 175.900 -0.431 0.000 1.166 21 Y CA 2.303 60.297 58.100 -0.176 0.000 1.181 21 Y CB -0.474 38.111 38.460 0.208 0.000 0.976 21 Y HN 0.193 nan 8.280 nan 0.000 0.520 22 N N -0.025 118.530 118.700 -0.243 0.000 2.333 22 N HA -0.047 4.693 4.740 -0.000 0.000 0.178 22 N C 1.962 177.162 175.510 -0.516 0.000 1.018 22 N CA 0.936 53.799 53.050 -0.312 0.000 0.882 22 N CB -0.359 38.059 38.487 -0.115 0.000 0.984 22 N HN 0.483 nan 8.380 nan 0.000 0.434 23 A N 1.672 124.057 122.820 -0.724 0.000 1.865 23 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 23 A C 2.416 179.618 177.584 -0.637 0.000 1.191 23 A CA 2.066 53.640 52.037 -0.772 0.000 0.623 23 A CB -0.984 17.294 19.000 -1.203 0.000 0.826 23 A HN 0.294 nan 8.150 nan 0.000 0.444 24 A N -1.701 120.636 122.820 -0.805 0.000 1.842 24 A HA 0.219 4.539 4.320 -0.000 0.000 0.217 24 A C 2.325 179.625 177.584 -0.474 0.000 1.206 24 A CA 2.613 54.287 52.037 -0.605 0.000 0.630 24 A CB -1.395 17.253 19.000 -0.585 0.000 0.839 24 A HN 2.228 nan 8.150 nan 0.000 0.447 25 G N -2.282 106.099 108.800 -0.698 0.000 2.130 25 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 25 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 25 G C 0.442 175.088 174.900 -0.423 0.000 0.999 25 G CA 0.724 45.465 45.100 -0.598 0.000 0.686 25 G HN 1.185 nan 8.290 nan 0.000 0.515 26 F N 1.174 120.948 119.950 -0.295 0.000 2.325 26 F HA 0.048 4.575 4.527 -0.000 0.000 0.299 26 F C 2.049 177.776 175.800 -0.122 0.000 1.090 26 F CA 0.784 58.707 58.000 -0.129 0.000 1.392 26 F CB -0.723 38.181 39.000 -0.159 0.000 1.053 26 F HN 0.226 nan 8.300 nan 0.000 0.521 27 N N 1.947 120.405 118.700 -0.404 0.000 2.443 27 N HA -0.209 4.531 4.740 -0.000 0.000 0.184 27 N C 1.110 176.421 175.510 -0.331 0.000 1.037 27 N CA 1.186 54.112 53.050 -0.207 0.000 0.896 27 N CB -0.684 37.652 38.487 -0.252 0.000 0.959 27 N HN 0.448 nan 8.380 nan 0.000 0.442 28 K N -0.638 119.355 120.400 -0.678 0.000 2.365 28 K HA -0.059 4.261 4.320 -0.000 0.000 0.199 28 K C 0.688 176.883 176.600 -0.675 0.000 1.045 28 K CA 0.761 56.321 56.287 -1.212 0.000 0.962 28 K CB -0.131 31.551 32.500 -1.364 0.000 0.759 28 K HN 0.316 nan 8.250 nan 0.000 0.469 29 Y N -0.268 119.882 120.300 -0.251 0.000 2.462 29 Y HA 0.122 4.672 4.550 -0.000 0.000 0.261 29 Y C 1.320 177.194 175.900 -0.044 0.000 1.146 29 Y CA 0.254 58.284 58.100 -0.116 0.000 1.283 29 Y CB 1.056 39.460 38.460 -0.093 0.000 1.090 29 Y HN 0.190 nan 8.280 nan 0.000 0.526 30 G N 0.969 109.833 108.800 0.107 0.000 2.149 30 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.235 30 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.235 30 G C -0.281 174.711 174.900 0.153 0.000 1.018 30 G CA -0.104 45.078 45.100 0.136 0.000 0.728 30 G HN 0.226 nan 8.290 nan 0.000 0.508 31 L N 0.498 121.838 121.223 0.195 0.000 2.322 31 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 31 L C 1.024 178.060 176.870 0.277 0.000 1.036 31 L CA -1.225 53.724 54.840 0.182 0.000 0.807 31 L CB 1.208 43.337 42.059 0.116 0.000 1.226 31 L HN 0.030 nan 8.230 nan 0.000 0.433 32 M N 1.699 121.427 119.600 0.212 0.000 2.247 32 M HA 0.213 4.693 4.480 -0.000 0.000 0.326 32 M C 1.242 177.561 176.300 0.031 0.000 1.134 32 M CA 0.032 55.482 55.300 0.249 0.000 1.136 32 M CB 0.867 33.645 32.600 0.297 0.000 1.454 32 M HN 0.626 nan 8.290 nan 0.000 0.467 33 R N 0.949 121.483 120.500 0.056 0.000 2.096 33 R HA -0.207 4.133 4.340 -0.000 0.000 0.240 33 R C 0.746 176.845 176.300 -0.336 0.000 1.139 33 R CA 2.377 58.278 56.100 -0.331 0.000 0.952 33 R CB -0.048 30.286 30.300 0.058 0.000 0.854 33 R HN 0.643 nan 8.270 nan 0.000 0.436 34 D N 0.377 120.629 120.400 -0.246 0.000 2.309 34 D HA -0.109 4.531 4.640 -0.000 0.000 0.212 34 D C 1.114 177.298 176.300 -0.194 0.000 0.968 34 D CA 0.950 54.744 54.000 -0.343 0.000 0.882 34 D CB -0.211 40.113 40.800 -0.792 0.000 0.918 34 D HN 0.297 nan 8.370 nan 0.000 0.503 35 D N -0.882 119.476 120.400 -0.070 0.000 2.183 35 D HA -0.080 4.560 4.640 -0.000 0.000 0.203 35 D C 1.979 178.211 176.300 -0.112 0.000 0.969 35 D CA 1.161 55.165 54.000 0.006 0.000 0.842 35 D CB -0.320 40.498 40.800 0.029 0.000 0.957 35 D HN 0.316 nan 8.370 nan 0.000 0.484 36 T N -1.691 112.721 114.554 -0.237 0.000 3.129 36 T HA 0.133 4.483 4.350 -0.000 0.000 0.251 36 T C 1.051 175.663 174.700 -0.148 0.000 1.117 36 T CA -0.253 61.704 62.100 -0.239 0.000 1.034 36 T CB -0.313 68.307 68.868 -0.414 0.000 0.968 36 T HN -0.025 nan 8.240 nan 0.000 0.526 37 L N 2.413 123.564 121.223 -0.121 0.000 2.490 37 L HA 0.207 4.547 4.340 -0.000 0.000 0.274 37 L C 0.462 177.335 176.870 0.004 0.000 1.201 37 L CA -0.868 53.937 54.840 -0.058 0.000 0.869 37 L CB 0.117 42.130 42.059 -0.078 0.000 1.123 37 L HN 0.321 nan 8.230 nan 0.000 0.484 38 Y N 3.338 123.601 120.300 -0.062 0.000 2.465 38 Y HA 0.003 4.553 4.550 -0.000 0.000 0.331 38 Y C 0.453 176.333 175.900 -0.033 0.000 1.102 38 Y CA -0.697 57.375 58.100 -0.046 0.000 1.358 38 Y CB 0.273 38.712 38.460 -0.036 0.000 1.213 38 Y HN 0.509 nan 8.280 nan 0.000 0.525 39 E N 6.007 125.853 120.200 -0.589 0.000 1.858 39 E HA -0.000 4.350 4.350 -0.000 0.000 0.278 39 E C -0.322 175.809 176.600 -0.782 0.000 1.172 39 E CA -0.204 55.873 56.400 -0.538 0.000 1.127 39 E CB -0.340 29.193 29.700 -0.278 0.000 1.084 39 E HN 0.693 nan 8.360 nan 0.000 0.455 40 D N 0.369 120.351 120.400 -0.697 0.000 2.403 40 D HA -0.020 4.620 4.640 -0.000 0.000 0.278 40 D C 0.641 176.820 176.300 -0.203 0.000 1.230 40 D CA -0.373 53.369 54.000 -0.431 0.000 1.062 40 D CB 0.475 41.173 40.800 -0.171 0.000 1.119 40 D HN -0.136 nan 8.370 nan 0.000 0.557 41 D N -0.963 119.377 120.400 -0.099 0.000 2.117 41 D HA -0.110 4.530 4.640 -0.000 0.000 0.198 41 D C 1.456 177.728 176.300 -0.047 0.000 0.982 41 D CA 1.038 55.003 54.000 -0.059 0.000 0.828 41 D CB -0.292 40.492 40.800 -0.027 0.000 0.967 41 D HN 0.360 nan 8.370 nan 0.000 0.464 42 D N 0.198 120.575 120.400 -0.038 0.000 2.084 42 D HA -0.096 4.544 4.640 -0.000 0.000 0.194 42 D C 2.321 178.604 176.300 -0.027 0.000 0.990 42 D CA 0.549 54.537 54.000 -0.021 0.000 0.826 42 D CB -0.386 40.409 40.800 -0.010 0.000 0.971 42 D HN 0.052 nan 8.370 nan 0.000 0.453 43 V N 1.551 121.432 119.914 -0.054 0.000 2.469 43 V HA -0.224 3.896 4.120 -0.000 0.000 0.251 43 V C 2.360 178.425 176.094 -0.049 0.000 1.064 43 V CA 1.441 63.706 62.300 -0.059 0.000 1.066 43 V CB -0.369 31.391 31.823 -0.105 0.000 0.667 43 V HN 0.194 nan 8.190 nan 0.000 0.461 44 K N -0.142 120.219 120.400 -0.065 0.000 2.057 44 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 44 K C 2.216 178.803 176.600 -0.022 0.000 1.050 44 K CA 1.464 57.723 56.287 -0.046 0.000 0.935 44 K CB -0.090 32.374 32.500 -0.060 0.000 0.715 44 K HN 0.435 nan 8.250 nan 0.000 0.439 45 E N 1.348 121.537 120.200 -0.019 0.000 2.072 45 E HA -0.098 4.252 4.350 -0.000 0.000 0.191 45 E C 1.769 178.375 176.600 0.009 0.000 0.985 45 E CA 1.384 57.781 56.400 -0.006 0.000 0.801 45 E CB -0.166 29.533 29.700 -0.001 0.000 0.750 45 E HN 0.222 nan 8.360 nan 0.000 0.452 46 A N 0.815 123.647 122.820 0.020 0.000 1.873 46 A HA -0.189 4.131 4.320 -0.000 0.000 0.218 46 A C 2.333 179.908 177.584 -0.015 0.000 1.193 46 A CA 1.748 53.811 52.037 0.043 0.000 0.629 46 A CB -1.012 18.018 19.000 0.049 0.000 0.826 46 A HN 0.365 nan 8.150 nan 0.000 0.447 47 L N -0.918 120.304 121.223 -0.001 0.000 2.187 47 L HA -0.211 4.129 4.340 -0.000 0.000 0.213 47 L C 2.376 179.235 176.870 -0.018 0.000 1.100 47 L CA 1.581 56.440 54.840 0.032 0.000 0.765 47 L CB -0.358 41.765 42.059 0.105 0.000 0.904 47 L HN 0.381 nan 8.230 nan 0.000 0.437 48 K N -0.279 120.091 120.400 -0.051 0.000 2.365 48 K HA -0.060 4.260 4.320 -0.000 0.000 0.199 48 K C 2.016 178.556 176.600 -0.101 0.000 1.045 48 K CA 0.700 56.924 56.287 -0.105 0.000 0.962 48 K CB 0.058 32.516 32.500 -0.069 0.000 0.759 48 K HN 0.327 nan 8.250 nan 0.000 0.469 49 R N 0.395 120.855 120.500 -0.066 0.000 2.246 49 R HA 0.150 4.490 4.340 -0.000 0.000 0.199 49 R C 0.443 176.662 176.300 -0.136 0.000 0.984 49 R CA -0.073 56.024 56.100 -0.006 0.000 1.015 49 R CB -0.019 30.401 30.300 0.200 0.000 0.930 49 R HN 0.062 nan 8.270 nan 0.000 0.475 50 L N 2.949 123.975 121.223 -0.328 0.000 2.543 50 L HA 0.029 4.369 4.340 -0.000 0.000 0.285 50 L C -2.001 174.799 176.870 -0.116 0.000 1.236 50 L CA -1.381 53.248 54.840 -0.352 0.000 0.871 50 L CB 0.014 41.978 42.059 -0.158 0.000 1.121 50 L HN -0.210 nan 8.230 nan 0.000 0.501 51 P HA 0.025 nan 4.420 nan 0.000 0.271 51 P C 0.357 177.663 177.300 0.011 0.000 1.218 51 P CA -0.278 62.829 63.100 0.011 0.000 0.780 51 P CB 0.803 32.535 31.700 0.053 0.000 0.901 52 E N 3.077 123.278 120.200 0.001 0.000 2.132 52 E HA -0.365 3.985 4.350 -0.000 0.000 0.218 52 E C 1.315 177.950 176.600 0.059 0.000 1.058 52 E CA 2.646 59.057 56.400 0.019 0.000 0.882 52 E CB -0.488 29.214 29.700 0.003 0.000 0.774 52 E HN 0.587 nan 8.360 nan 0.000 0.467 53 D N 0.287 120.704 120.400 0.027 0.000 2.117 53 D HA -0.205 4.435 4.640 -0.000 0.000 0.197 53 D C 2.155 178.447 176.300 -0.013 0.000 0.987 53 D CA 1.413 55.419 54.000 0.010 0.000 0.829 53 D CB -0.695 40.105 40.800 0.001 0.000 0.961 53 D HN 0.448 nan 8.370 nan 0.000 0.460 54 L N -1.179 120.031 121.223 -0.022 0.000 2.201 54 L HA -0.098 4.242 4.340 -0.000 0.000 0.212 54 L C 2.506 179.283 176.870 -0.154 0.000 1.105 54 L CA 0.727 55.502 54.840 -0.109 0.000 0.775 54 L CB -0.484 41.516 42.059 -0.099 0.000 0.913 54 L HN 0.019 nan 8.230 nan 0.000 0.440 55 Y N 1.368 121.572 120.300 -0.160 0.000 2.184 55 Y HA -0.168 4.382 4.550 0.000 0.000 0.290 55 Y C 2.516 178.354 175.900 -0.104 0.000 1.129 55 Y CA 1.510 59.527 58.100 -0.139 0.000 1.144 55 Y CB -0.090 38.312 38.460 -0.097 0.000 0.995 55 Y HN 0.192 nan 8.280 nan 0.000 0.513 56 N N 0.507 119.208 118.700 0.002 0.000 2.309 56 N HA -0.150 4.590 4.740 -0.000 0.000 0.182 56 N C 1.588 177.049 175.510 -0.081 0.000 1.018 56 N CA 1.501 54.523 53.050 -0.048 0.000 0.876 56 N CB -0.232 38.269 38.487 0.023 0.000 0.972 56 N HN 0.584 nan 8.380 nan 0.000 0.434 57 E N 0.735 120.874 120.200 -0.102 0.000 2.072 57 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 57 E C 2.084 178.619 176.600 -0.107 0.000 0.985 57 E CA 0.507 56.861 56.400 -0.076 0.000 0.801 57 E CB 0.033 29.668 29.700 -0.107 0.000 0.750 57 E HN 0.243 nan 8.360 nan 0.000 0.452 58 R N 0.512 120.850 120.500 -0.270 0.000 2.081 58 R HA -0.183 4.157 4.340 -0.000 0.000 0.235 58 R C 2.294 178.465 176.300 -0.216 0.000 1.131 58 R CA 1.497 57.420 56.100 -0.295 0.000 0.960 58 R CB -0.147 29.895 30.300 -0.431 0.000 0.856 58 R HN 0.126 nan 8.270 nan 0.000 0.436 59 M N -0.067 119.364 119.600 -0.282 0.000 2.065 59 M HA -0.177 4.303 4.480 -0.000 0.000 0.259 59 M C 1.833 178.088 176.300 -0.075 0.000 1.069 59 M CA 1.762 56.927 55.300 -0.226 0.000 1.110 59 M CB -0.493 31.950 32.600 -0.260 0.000 1.328 59 M HN 0.246 nan 8.290 nan 0.000 0.405 60 F N 0.300 120.169 119.950 -0.135 0.000 2.146 60 F HA -0.141 4.386 4.527 -0.000 0.000 0.298 60 F C 2.226 177.989 175.800 -0.061 0.000 1.096 60 F CA 1.709 59.661 58.000 -0.080 0.000 1.275 60 F CB -0.394 38.569 39.000 -0.062 0.000 1.008 60 F HN 0.052 nan 8.300 nan 0.000 0.480 61 R N 0.354 120.831 120.500 -0.039 0.000 2.094 61 R HA -0.202 4.138 4.340 -0.000 0.000 0.239 61 R C 2.341 178.536 176.300 -0.175 0.000 1.137 61 R CA 2.228 58.268 56.100 -0.101 0.000 0.943 61 R CB -0.801 29.498 30.300 -0.002 0.000 0.850 61 R HN 0.373 nan 8.270 nan 0.000 0.433 62 I N 0.801 121.282 120.570 -0.148 0.000 2.142 62 I HA -0.314 3.856 4.170 -0.000 0.000 0.240 62 I C 2.674 178.681 176.117 -0.183 0.000 1.078 62 I CA 1.352 62.563 61.300 -0.148 0.000 1.343 62 I CB -0.339 37.583 38.000 -0.131 0.000 1.046 62 I HN 0.188 nan 8.210 nan 0.000 0.405 63 K N 0.915 121.193 120.400 -0.203 0.000 2.152 63 K HA -0.230 4.090 4.320 -0.000 0.000 0.206 63 K C 2.382 178.825 176.600 -0.262 0.000 1.048 63 K CA 1.274 57.442 56.287 -0.199 0.000 0.933 63 K CB -0.065 32.338 32.500 -0.161 0.000 0.721 63 K HN 0.153 nan 8.250 nan 0.000 0.447 64 R N 0.180 120.430 120.500 -0.416 0.000 2.066 64 R HA -0.095 4.245 4.340 -0.000 0.000 0.232 64 R C 2.213 178.404 176.300 -0.182 0.000 1.131 64 R CA 1.376 57.227 56.100 -0.415 0.000 0.955 64 R CB -0.394 29.541 30.300 -0.607 0.000 0.851 64 R HN 0.299 nan 8.270 nan 0.000 0.432 65 A N 1.320 124.057 122.820 -0.138 0.000 1.908 65 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 65 A C 2.307 179.826 177.584 -0.109 0.000 1.181 65 A CA 1.289 53.293 52.037 -0.054 0.000 0.627 65 A CB -0.646 18.278 19.000 -0.127 0.000 0.818 65 A HN 0.316 nan 8.150 nan 0.000 0.445 66 L N -0.478 120.656 121.223 -0.147 0.000 2.083 66 L HA -0.204 4.136 4.340 -0.000 0.000 0.209 66 L C 2.499 179.307 176.870 -0.103 0.000 1.083 66 L CA 1.797 56.553 54.840 -0.138 0.000 0.752 66 L CB -0.583 41.400 42.059 -0.125 0.000 0.899 66 L HN 0.552 nan 8.230 nan 0.000 0.433 67 D N 0.412 120.757 120.400 -0.091 0.000 2.178 67 D HA -0.161 4.479 4.640 -0.000 0.000 0.202 67 D C 2.305 178.582 176.300 -0.037 0.000 0.974 67 D CA 0.989 54.949 54.000 -0.067 0.000 0.841 67 D CB 0.242 40.999 40.800 -0.071 0.000 0.953 67 D HN 0.316 nan 8.370 nan 0.000 0.478 68 L N 0.255 121.480 121.223 0.003 0.000 2.056 68 L HA -0.130 4.210 4.340 -0.000 0.000 0.207 68 L C 2.812 179.725 176.870 0.072 0.000 1.078 68 L CA 0.761 55.643 54.840 0.070 0.000 0.749 68 L CB -0.492 41.676 42.059 0.182 0.000 0.901 68 L HN 0.019 nan 8.230 nan 0.000 0.433 69 S N 0.509 116.232 115.700 0.039 0.000 2.368 69 S HA -0.180 4.290 4.470 -0.000 0.000 0.225 69 S C 1.964 176.406 174.600 -0.263 0.000 1.030 69 S CA 1.707 59.866 58.200 -0.070 0.000 0.999 69 S CB -0.267 62.836 63.200 -0.163 0.000 0.844 69 S HN 0.396 nan 8.310 nan 0.000 0.459 70 L N 0.827 121.930 121.223 -0.201 0.000 2.083 70 L HA 0.100 4.440 4.340 -0.000 0.000 0.209 70 L C 1.919 178.643 176.870 -0.243 0.000 1.083 70 L CA 1.862 56.565 54.840 -0.227 0.000 0.752 70 L CB -0.803 41.187 42.059 -0.115 0.000 0.899 70 L HN 0.080 nan 8.230 nan 0.000 0.433 71 K N -1.664 118.659 120.400 -0.128 0.000 2.365 71 K HA -0.046 4.274 4.320 -0.000 0.000 0.199 71 K C -0.189 176.445 176.600 0.056 0.000 1.045 71 K CA 0.652 56.924 56.287 -0.026 0.000 0.962 71 K CB -0.241 32.262 32.500 0.006 0.000 0.759 71 K HN 0.439 nan 8.250 nan 0.000 0.469 72 H N 0.373 119.466 119.070 0.039 0.000 2.819 72 H HA -0.127 4.429 4.556 -0.000 0.000 0.323 72 H C -0.347 174.994 175.328 0.022 0.000 1.243 72 H CA 0.563 56.634 56.048 0.037 0.000 1.163 72 H CB -0.993 28.782 29.762 0.022 0.000 1.493 72 H HN 0.188 nan 8.280 nan 0.000 0.434 73 R N -0.106 120.448 120.500 0.090 0.000 2.947 73 R HA 0.780 5.120 4.340 -0.000 0.000 0.253 73 R C 0.895 177.156 176.300 -0.065 0.000 1.208 73 R CA -0.434 55.684 56.100 0.030 0.000 1.012 73 R CB 2.038 32.357 30.300 0.031 0.000 1.267 73 R HN 0.284 nan 8.270 nan 0.000 0.473 74 I N -2.801 117.708 120.570 -0.103 0.000 3.352 74 I HA 0.486 4.656 4.170 -0.000 0.000 0.316 74 I C -0.987 175.103 176.117 -0.045 0.000 1.214 74 I CA -1.245 59.900 61.300 -0.258 0.000 0.934 74 I CB 1.607 39.361 38.000 -0.410 0.000 1.310 74 I HN 0.228 nan 8.210 nan 0.000 0.475 75 L N 1.715 122.944 121.223 0.009 0.000 2.395 75 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 75 L C -2.228 174.896 176.870 0.422 0.000 1.133 75 L CA -1.526 53.438 54.840 0.207 0.000 0.812 75 L CB 0.532 42.739 42.059 0.245 0.000 1.125 75 L HN 0.359 nan 8.230 nan 0.000 0.452 76 P HA -0.031 nan 4.420 nan 0.000 0.267 76 P C 0.191 177.326 177.300 -0.275 0.000 1.200 76 P CA -0.132 62.980 63.100 0.020 0.000 0.772 76 P CB 0.516 32.202 31.700 -0.023 0.000 0.855 77 K N 2.636 122.600 120.400 -0.726 0.000 2.173 77 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 77 K C 1.082 177.118 176.600 -0.940 0.000 1.046 77 K CA 1.991 57.296 56.287 -1.637 0.000 0.929 77 K CB -0.045 31.784 32.500 -1.119 0.000 0.720 77 K HN 0.410 nan 8.250 nan 0.000 0.453 78 E N 0.436 120.374 120.200 -0.437 0.000 2.077 78 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 78 E C 1.885 178.432 176.600 -0.089 0.000 0.989 78 E CA 1.332 57.606 56.400 -0.209 0.000 0.800 78 E CB -0.052 29.578 29.700 -0.118 0.000 0.746 78 E HN 0.403 nan 8.360 nan 0.000 0.452 79 Q N -0.468 119.321 119.800 -0.018 0.000 2.482 79 Q HA -0.038 4.302 4.340 -0.000 0.000 0.209 79 Q C -0.520 175.658 176.000 0.297 0.000 0.961 79 Q CA -0.135 55.749 55.803 0.135 0.000 0.945 79 Q CB 0.216 29.044 28.738 0.151 0.000 1.012 79 Q HN 0.229 nan 8.270 nan 0.000 0.515 80 W N 0.994 122.302 121.300 0.014 0.000 2.251 80 W HA 0.097 4.757 4.660 -0.000 0.000 0.327 80 W C 0.163 176.718 176.519 0.060 0.000 1.361 80 W CA -1.339 56.018 57.345 0.020 0.000 1.234 80 W CB -0.118 29.337 29.460 -0.008 0.000 1.212 80 W HN -0.268 nan 8.180 nan 0.000 0.557 81 V N 4.871 124.965 119.914 0.300 0.000 2.599 81 V HA -0.056 4.064 4.120 -0.000 0.000 0.300 81 V C 0.595 176.866 176.094 0.295 0.000 1.034 81 V CA -0.319 62.138 62.300 0.261 0.000 1.115 81 V CB -0.265 31.729 31.823 0.284 0.000 0.934 81 V HN 0.315 nan 8.190 nan 0.000 0.485 82 K N 3.748 124.269 120.400 0.202 0.000 2.172 82 K HA 0.226 4.546 4.320 -0.000 0.000 0.276 82 K C 0.632 177.236 176.600 0.008 0.000 1.013 82 K CA -0.544 55.837 56.287 0.157 0.000 0.913 82 K CB 0.950 33.513 32.500 0.106 0.000 1.055 82 K HN 0.629 nan 8.250 nan 0.000 0.461 83 Y N 3.473 123.612 120.300 -0.268 0.000 2.062 83 Y HA -0.371 4.179 4.550 -0.000 0.000 0.273 83 Y C 1.920 177.576 175.900 -0.406 0.000 1.206 83 Y CA 2.373 60.011 58.100 -0.769 0.000 1.125 83 Y CB 0.174 38.322 38.460 -0.520 0.000 0.951 83 Y HN 0.697 nan 8.280 nan 0.000 0.501 84 E N -0.019 120.076 120.200 -0.174 0.000 2.427 84 E HA -0.126 4.224 4.350 -0.000 0.000 0.196 84 E C 0.850 177.368 176.600 -0.137 0.000 1.028 84 E CA 1.195 57.491 56.400 -0.174 0.000 0.864 84 E CB -0.396 29.314 29.700 0.017 0.000 0.813 84 E HN 0.731 nan 8.360 nan 0.000 0.514 85 E N 1.208 121.354 120.200 -0.091 0.000 2.451 85 E HA 0.045 4.395 4.350 -0.000 0.000 0.194 85 E C -0.167 176.431 176.600 -0.002 0.000 1.027 85 E CA -0.236 56.150 56.400 -0.024 0.000 0.914 85 E CB 0.320 30.035 29.700 0.027 0.000 1.054 85 E HN 0.146 nan 8.360 nan 0.000 0.461 86 D N 2.133 122.496 120.400 -0.062 0.000 2.317 86 D HA 0.017 4.657 4.640 -0.000 0.000 0.252 86 D C -0.456 175.863 176.300 0.032 0.000 1.174 86 D CA -0.147 53.874 54.000 0.034 0.000 0.866 86 D CB 0.726 41.558 40.800 0.053 0.000 1.127 86 D HN -0.238 nan 8.370 nan 0.000 0.467 87 K N 5.709 126.174 120.400 0.107 0.000 2.284 87 K HA 0.220 4.540 4.320 -0.000 0.000 0.287 87 K C -1.967 174.696 176.600 0.106 0.000 1.081 87 K CA -1.904 54.457 56.287 0.124 0.000 0.910 87 K CB 1.043 33.658 32.500 0.191 0.000 1.088 87 K HN 0.361 nan 8.250 nan 0.000 0.478 88 P HA 0.018 nan 4.420 nan 0.000 0.218 88 P C 0.465 177.727 177.300 -0.063 0.000 1.793 88 P CA -0.332 62.729 63.100 -0.065 0.000 0.941 88 P CB -0.417 31.263 31.700 -0.035 0.000 1.919 89 Y N -0.143 120.190 120.300 0.055 0.000 2.298 89 Y HA -0.132 4.418 4.550 -0.000 0.000 0.287 89 Y C 1.515 177.474 175.900 0.098 0.000 1.164 89 Y CA 1.001 59.143 58.100 0.071 0.000 1.229 89 Y CB -1.119 37.364 38.460 0.038 0.000 0.977 89 Y HN 0.072 nan 8.280 nan 0.000 0.538 90 L N 0.243 121.250 121.223 -0.361 0.000 2.470 90 L HA 0.172 4.512 4.340 -0.000 0.000 0.219 90 L C 2.287 179.177 176.870 0.033 0.000 1.071 90 L CA 1.023 55.807 54.840 -0.093 0.000 0.850 90 L CB -0.590 41.314 42.059 -0.258 0.000 1.040 90 L HN 0.286 nan 8.230 nan 0.000 0.475 91 E N 0.143 120.308 120.200 -0.058 0.000 2.136 91 E HA -0.266 4.084 4.350 -0.000 0.000 0.202 91 E C -0.717 175.915 176.600 0.053 0.000 1.019 91 E CA 2.059 58.454 56.400 -0.009 0.000 0.819 91 E CB -0.664 29.018 29.700 -0.029 0.000 0.739 91 E HN 0.383 nan 8.360 nan 0.000 0.458 92 P HA -0.163 nan 4.420 nan 0.000 0.214 92 P C 0.663 177.974 177.300 0.018 0.000 1.163 92 P CA 1.458 64.574 63.100 0.027 0.000 0.883 92 P CB -0.160 31.534 31.700 -0.011 0.000 0.788 93 Y N -0.954 119.350 120.300 0.008 0.000 2.114 93 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 93 Y C 2.318 178.217 175.900 -0.000 0.000 1.143 93 Y CA 0.842 58.949 58.100 0.011 0.000 1.135 93 Y CB -1.606 36.871 38.460 0.029 0.000 0.980 93 Y HN -0.154 nan 8.280 nan 0.000 0.499 94 L N 0.840 122.169 121.223 0.177 0.000 2.081 94 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 94 L C 1.943 178.841 176.870 0.047 0.000 1.080 94 L CA 1.852 56.739 54.840 0.079 0.000 0.754 94 L CB -0.658 41.423 42.059 0.036 0.000 0.893 94 L HN 0.111 nan 8.230 nan 0.000 0.433 95 K N -0.753 119.669 120.400 0.038 0.000 2.097 95 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 95 K C 2.041 178.647 176.600 0.010 0.000 1.049 95 K CA 1.498 57.795 56.287 0.017 0.000 0.933 95 K CB -0.110 32.394 32.500 0.007 0.000 0.717 95 K HN 0.354 nan 8.250 nan 0.000 0.442 96 E N 1.132 121.336 120.200 0.006 0.000 2.046 96 E HA -0.118 4.232 4.350 -0.000 0.000 0.190 96 E C 1.849 178.454 176.600 0.008 0.000 0.982 96 E CA 0.916 57.313 56.400 -0.005 0.000 0.800 96 E CB -0.184 29.499 29.700 -0.028 0.000 0.756 96 E HN -0.050 nan 8.360 nan 0.000 0.449 97 V N 0.902 120.831 119.914 0.026 0.000 2.380 97 V HA -0.280 3.840 4.120 -0.000 0.000 0.251 97 V C 2.323 178.426 176.094 0.015 0.000 1.063 97 V CA 1.985 64.300 62.300 0.025 0.000 1.055 97 V CB -0.437 31.409 31.823 0.039 0.000 0.657 97 V HN 0.360 nan 8.190 nan 0.000 0.455 98 I N -0.969 119.610 120.570 0.016 0.000 2.500 98 I HA -0.153 4.017 4.170 -0.000 0.000 0.252 98 I C 2.645 178.770 176.117 0.013 0.000 1.142 98 I CA 1.097 62.406 61.300 0.014 0.000 1.451 98 I CB -0.410 37.599 38.000 0.015 0.000 1.093 98 I HN 0.230 nan 8.210 nan 0.000 0.430 99 R N 0.972 121.478 120.500 0.011 0.000 2.062 99 R HA -0.145 4.195 4.340 -0.000 0.000 0.231 99 R C 2.137 178.442 176.300 0.009 0.000 1.136 99 R CA 1.384 57.490 56.100 0.011 0.000 0.948 99 R CB -0.438 29.866 30.300 0.005 0.000 0.845 99 R HN 0.408 nan 8.270 nan 0.000 0.430 100 E N 0.468 120.668 120.200 0.000 0.000 2.070 100 E HA -0.248 4.102 4.350 -0.000 0.000 0.197 100 E C 2.175 178.772 176.600 -0.004 0.000 1.004 100 E CA 1.190 57.584 56.400 -0.010 0.000 0.805 100 E CB -0.133 29.558 29.700 -0.015 0.000 0.744 100 E HN 0.229 nan 8.360 nan 0.000 0.451 101 R N 0.701 121.204 120.500 0.004 0.000 2.070 101 R HA -0.143 4.197 4.340 -0.000 0.000 0.233 101 R C 2.464 178.777 176.300 0.022 0.000 1.137 101 R CA 1.212 57.318 56.100 0.010 0.000 0.945 101 R CB -0.290 30.017 30.300 0.011 0.000 0.845 101 R HN 0.163 nan 8.270 nan 0.000 0.430 102 L N 0.529 121.768 121.223 0.026 0.000 2.127 102 L HA -0.193 4.147 4.340 -0.000 0.000 0.211 102 L C 2.586 179.489 176.870 0.055 0.000 1.089 102 L CA 1.523 56.385 54.840 0.037 0.000 0.757 102 L CB -0.494 41.585 42.059 0.032 0.000 0.899 102 L HN 0.419 nan 8.230 nan 0.000 0.434 103 E N 0.560 120.789 120.200 0.049 0.000 2.017 103 E HA -0.239 4.111 4.350 -0.000 0.000 0.193 103 E C 2.356 179.020 176.600 0.106 0.000 0.997 103 E CA 1.201 57.646 56.400 0.075 0.000 0.804 103 E CB 0.041 29.759 29.700 0.029 0.000 0.757 103 E HN 0.339 nan 8.360 nan 0.000 0.448 104 R N 0.474 121.002 120.500 0.046 0.000 2.097 104 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 104 R C 2.525 178.893 176.300 0.112 0.000 1.135 104 R CA 2.027 58.156 56.100 0.049 0.000 0.934 104 R CB -0.500 29.801 30.300 0.001 0.000 0.846 104 R HN 0.351 nan 8.270 nan 0.000 0.431 105 E N 0.262 120.509 120.200 0.078 0.000 2.065 105 E HA -0.269 4.081 4.350 -0.000 0.000 0.201 105 E C 2.066 178.725 176.600 0.098 0.000 1.016 105 E CA 1.576 58.021 56.400 0.075 0.000 0.818 105 E CB -0.205 29.526 29.700 0.052 0.000 0.749 105 E HN 0.428 nan 8.360 nan 0.000 0.453 106 A N 1.193 124.079 122.820 0.111 0.000 1.902 106 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 106 A C 1.892 179.564 177.584 0.148 0.000 1.181 106 A CA 1.038 53.139 52.037 0.108 0.000 0.623 106 A CB -0.874 18.186 19.000 0.100 0.000 0.818 106 A HN 0.556 nan 8.150 nan 0.000 0.443 107 W N 1.358 122.659 121.300 0.002 0.000 2.425 107 W HA -0.082 4.578 4.660 -0.000 0.000 0.277 107 W C 0.961 177.481 176.519 0.001 0.000 1.231 107 W CA 1.491 58.837 57.345 0.001 0.000 1.248 107 W CB -0.297 29.163 29.460 0.001 0.000 1.117 107 W HN 0.401 nan 8.180 nan 0.000 0.568 108 N N 0.596 119.463 118.700 0.279 0.000 2.494 108 N HA -0.089 4.651 4.740 -0.000 0.000 0.182 108 N C 1.465 177.021 175.510 0.077 0.000 1.076 108 N CA 0.873 54.031 53.050 0.181 0.000 0.908 108 N CB -0.131 38.438 38.487 0.138 0.000 0.967 108 N HN 0.326 nan 8.380 nan 0.000 0.449 109 K N 1.050 121.477 120.400 0.045 0.000 2.067 109 K HA 0.006 4.326 4.320 -0.000 0.000 0.203 109 K C 1.161 177.741 176.600 -0.034 0.000 1.048 109 K CA 0.196 56.487 56.287 0.007 0.000 0.954 109 K CB 0.191 32.694 32.500 0.006 0.000 0.737 109 K HN 0.090 nan 8.250 nan 0.000 0.444 110 K N 0.000 120.351 120.400 -0.082 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.188 56.287 -0.165 0.000 0.838 110 K CB 0.000 32.298 32.500 -0.336 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543