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 2wus_1_S DATA FIRST_RESID 3 DATA SEQUENCE EKWKELGETF RKKREERRIT LLDASLFTNI NPSKLKRIEE GDLKGLDAEV DATA SEQUENCE YIKSYIKRYS EFLELSPDEM LKLYEEGKEE VA 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.586 176.600 -0.023 0.000 1.382 3 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 3 E CB 0.000 29.690 29.700 -0.017 0.000 0.812 4 K N 2.234 122.577 120.400 -0.094 0.000 2.305 4 K HA 0.107 4.425 4.320 -0.003 0.000 0.199 4 K C 1.347 178.036 176.600 0.148 0.000 1.047 4 K CA 0.765 57.038 56.287 -0.023 0.000 0.976 4 K CB 0.070 32.515 32.500 -0.092 0.000 0.765 4 K HN 0.388 nan 8.250 nan 0.000 0.474 5 W N 1.029 122.379 121.300 0.083 0.000 2.519 5 W HA 0.071 4.730 4.660 -0.002 0.000 0.266 5 W C 1.623 178.202 176.519 0.099 0.000 1.253 5 W CA 0.479 57.893 57.345 0.116 0.000 1.274 5 W CB -0.266 29.276 29.460 0.136 0.000 1.114 5 W HN 0.125 nan 8.180 nan 0.000 0.596 6 K N 0.666 121.234 120.400 0.280 0.000 2.167 6 K HA -0.116 4.202 4.320 -0.003 0.000 0.203 6 K C 1.734 178.415 176.600 0.135 0.000 1.052 6 K CA 1.159 57.557 56.287 0.185 0.000 0.956 6 K CB 0.047 32.627 32.500 0.133 0.000 0.735 6 K HN 0.028 nan 8.250 nan 0.000 0.451 7 E N 0.915 121.182 120.200 0.112 0.000 2.077 7 E HA -0.214 4.134 4.350 -0.003 0.000 0.193 7 E C 1.984 178.616 176.600 0.053 0.000 0.989 7 E CA 0.783 57.222 56.400 0.066 0.000 0.800 7 E CB -0.045 29.682 29.700 0.045 0.000 0.746 7 E HN 0.283 nan 8.360 nan 0.000 0.452 8 L N 0.799 122.090 121.223 0.112 0.000 1.937 8 L HA -0.144 4.194 4.340 -0.003 0.000 0.213 8 L C 2.409 179.338 176.870 0.097 0.000 1.077 8 L CA 2.183 57.066 54.840 0.073 0.000 0.758 8 L CB -1.315 40.889 42.059 0.241 0.000 0.888 8 L HN 0.199 nan 8.230 nan 0.000 0.433 9 G N -0.523 108.427 108.800 0.250 0.000 2.681 9 G HA2 -0.386 3.572 3.960 -0.003 0.000 0.220 9 G HA3 -0.386 3.572 3.960 -0.003 0.000 0.220 9 G C 1.436 176.473 174.900 0.228 0.000 1.210 9 G CA 1.037 46.316 45.100 0.300 0.000 0.783 9 G HN 0.544 nan 8.290 nan 0.000 0.609 10 E N -0.182 120.102 120.200 0.139 0.000 2.070 10 E HA -0.167 4.181 4.350 -0.003 0.000 0.197 10 E C 2.759 179.397 176.600 0.064 0.000 1.004 10 E CA 1.822 58.280 56.400 0.096 0.000 0.805 10 E CB -0.398 29.343 29.700 0.068 0.000 0.744 10 E HN 0.413 nan 8.360 nan 0.000 0.451 11 T N 0.779 115.331 114.554 -0.003 0.000 2.737 11 T HA -0.172 4.176 4.350 -0.003 0.000 0.269 11 T C 1.556 176.212 174.700 -0.073 0.000 1.040 11 T CA 1.346 63.398 62.100 -0.081 0.000 1.142 11 T CB -0.388 68.368 68.868 -0.187 0.000 0.861 11 T HN 0.104 nan 8.240 nan 0.000 0.456 12 F N 1.627 121.576 119.950 -0.002 0.000 2.031 12 F HA -0.024 4.502 4.527 -0.002 0.000 0.295 12 F C 2.657 178.444 175.800 -0.022 0.000 1.133 12 F CA 0.887 58.852 58.000 -0.058 0.000 1.188 12 F CB -0.705 38.303 39.000 0.014 0.000 0.974 12 F HN -0.039 nan 8.300 nan 0.000 0.473 13 R N 1.844 122.505 120.500 0.268 0.000 2.113 13 R HA -0.255 4.083 4.340 -0.003 0.000 0.244 13 R C 2.174 178.538 176.300 0.106 0.000 1.142 13 R CA 2.454 58.658 56.100 0.173 0.000 0.953 13 R CB -0.756 29.631 30.300 0.144 0.000 0.860 13 R HN 0.498 nan 8.270 nan 0.000 0.438 14 K N -0.136 120.310 120.400 0.076 0.000 2.103 14 K HA -0.136 4.182 4.320 -0.003 0.000 0.207 14 K C 2.110 178.726 176.600 0.027 0.000 1.048 14 K CA 1.326 57.638 56.287 0.041 0.000 0.930 14 K CB -0.211 32.301 32.500 0.021 0.000 0.716 14 K HN -0.038 nan 8.250 nan 0.000 0.444 15 K N 1.304 121.718 120.400 0.023 0.000 2.243 15 K HA -0.011 4.307 4.320 -0.003 0.000 0.201 15 K C 2.179 178.780 176.600 0.001 0.000 1.051 15 K CA 0.660 56.944 56.287 -0.005 0.000 0.970 15 K CB 0.016 32.498 32.500 -0.029 0.000 0.755 15 K HN 0.252 nan 8.250 nan 0.000 0.465 16 R N 0.951 121.475 120.500 0.041 0.000 2.090 16 R HA -0.070 4.268 4.340 -0.003 0.000 0.228 16 R C 1.588 177.924 176.300 0.059 0.000 1.110 16 R CA 1.387 57.528 56.100 0.069 0.000 0.973 16 R CB 0.129 30.514 30.300 0.141 0.000 0.869 16 R HN 0.185 nan 8.270 nan 0.000 0.440 17 E N 0.123 120.355 120.200 0.054 0.000 2.158 17 E HA -0.156 4.192 4.350 -0.003 0.000 0.191 17 E C 1.252 177.865 176.600 0.022 0.000 0.982 17 E CA 0.579 57.004 56.400 0.042 0.000 0.823 17 E CB 0.093 29.818 29.700 0.043 0.000 0.766 17 E HN 0.367 nan 8.360 nan 0.000 0.468 18 E N 0.669 120.875 120.200 0.011 0.000 2.533 18 E HA -0.104 4.244 4.350 -0.003 0.000 0.203 18 E C 0.103 176.694 176.600 -0.015 0.000 1.101 18 E CA 0.309 56.707 56.400 -0.004 0.000 0.894 18 E CB 0.207 29.899 29.700 -0.013 0.000 0.843 18 E HN 0.064 nan 8.360 nan 0.000 0.552 19 R N -1.292 119.203 120.500 -0.008 0.000 2.947 19 R HA 0.356 4.694 4.340 -0.003 0.000 0.253 19 R C -0.086 176.216 176.300 0.004 0.000 1.208 19 R CA -0.972 55.117 56.100 -0.018 0.000 1.012 19 R CB 0.387 30.659 30.300 -0.047 0.000 1.267 19 R HN -0.212 nan 8.270 nan 0.000 0.473 20 R N 1.282 121.784 120.500 0.003 0.000 3.192 20 R HA 0.297 4.636 4.340 -0.003 0.000 0.264 20 R C -0.662 175.668 176.300 0.050 0.000 1.464 20 R CA 0.329 56.443 56.100 0.023 0.000 1.309 20 R CB -0.789 29.522 30.300 0.019 0.000 1.283 20 R HN 0.393 nan 8.270 nan 0.000 0.584 21 I N 0.736 121.344 120.570 0.062 0.000 2.362 21 I HA 0.217 4.385 4.170 -0.003 0.000 0.289 21 I C -0.225 175.967 176.117 0.125 0.000 0.994 21 I CA -0.651 60.717 61.300 0.113 0.000 1.158 21 I CB 2.095 40.184 38.000 0.148 0.000 1.315 21 I HN 0.090 nan 8.210 nan 0.000 0.451 22 T N 6.520 121.151 114.554 0.129 0.000 2.882 22 T HA 0.310 4.658 4.350 -0.003 0.000 0.287 22 T C 1.469 176.225 174.700 0.092 0.000 0.992 22 T CA -0.407 61.750 62.100 0.095 0.000 1.076 22 T CB 1.452 70.367 68.868 0.079 0.000 0.961 22 T HN 0.412 nan 8.240 nan 0.000 0.490 23 L N 2.858 124.114 121.223 0.055 0.000 1.997 23 L HA -0.141 4.197 4.340 -0.003 0.000 0.216 23 L C 2.513 179.369 176.870 -0.024 0.000 1.074 23 L CA 1.241 56.088 54.840 0.011 0.000 0.763 23 L CB -0.395 41.654 42.059 -0.017 0.000 0.890 23 L HN 0.546 nan 8.230 nan 0.000 0.434 24 L N -0.432 120.781 121.223 -0.017 0.000 2.093 24 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 24 L C 2.087 178.941 176.870 -0.027 0.000 1.085 24 L CA 1.967 56.783 54.840 -0.039 0.000 0.755 24 L CB -0.971 41.069 42.059 -0.032 0.000 0.904 24 L HN 0.351 nan 8.230 nan 0.000 0.435 25 D N 0.362 120.786 120.400 0.040 0.000 2.097 25 D HA -0.122 4.517 4.640 -0.003 0.000 0.197 25 D C 2.214 178.628 176.300 0.190 0.000 0.984 25 D CA 1.502 55.571 54.000 0.116 0.000 0.826 25 D CB 0.101 41.038 40.800 0.229 0.000 0.973 25 D HN 0.421 nan 8.370 nan 0.000 0.460 26 A N 0.679 123.584 122.820 0.143 0.000 1.940 26 A HA -0.206 4.112 4.320 -0.003 0.000 0.219 26 A C 2.378 179.848 177.584 -0.190 0.000 1.176 26 A CA 1.983 53.984 52.037 -0.060 0.000 0.631 26 A CB -0.787 18.197 19.000 -0.027 0.000 0.814 26 A HN 0.174 nan 8.150 nan 0.000 0.446 27 S N -0.571 115.034 115.700 -0.159 0.000 2.389 27 S HA -0.185 4.283 4.470 -0.003 0.000 0.231 27 S C 1.726 176.205 174.600 -0.203 0.000 1.052 27 S CA 1.838 59.919 58.200 -0.199 0.000 1.053 27 S CB -0.434 62.670 63.200 -0.160 0.000 0.886 27 S HN 0.538 nan 8.310 nan 0.000 0.456 28 L N -0.798 120.293 121.223 -0.221 0.000 2.418 28 L HA 0.077 4.415 4.340 -0.003 0.000 0.218 28 L C 1.770 178.393 176.870 -0.411 0.000 1.125 28 L CA 0.447 55.092 54.840 -0.324 0.000 0.835 28 L CB -0.332 41.477 42.059 -0.415 0.000 0.953 28 L HN 0.290 nan 8.230 nan 0.000 0.454 29 F N 0.079 119.903 119.950 -0.210 0.000 2.148 29 F HA -0.024 4.501 4.527 -0.004 0.000 0.285 29 F C 1.652 177.326 175.800 -0.210 0.000 1.092 29 F CA 0.365 58.246 58.000 -0.198 0.000 1.218 29 F CB -0.675 38.162 39.000 -0.272 0.000 1.059 29 F HN -0.099 nan 8.300 nan 0.000 0.490 30 T N -0.759 113.694 114.554 -0.168 0.000 2.749 30 T HA 0.182 4.530 4.350 -0.003 0.000 0.295 30 T C 0.001 174.613 174.700 -0.146 0.000 0.936 30 T CA -0.634 61.398 62.100 -0.114 0.000 1.060 30 T CB 0.406 69.197 68.868 -0.129 0.000 0.904 30 T HN 0.072 nan 8.240 nan 0.000 0.500 31 N N 2.124 120.768 118.700 -0.092 0.000 2.678 31 N HA 0.114 4.853 4.740 -0.003 0.000 0.223 31 N C -0.421 174.999 175.510 -0.150 0.000 1.455 31 N CA 0.091 53.073 53.050 -0.113 0.000 0.907 31 N CB -0.597 37.846 38.487 -0.074 0.000 1.239 31 N HN 0.681 nan 8.380 nan 0.000 0.497 32 I N 0.551 120.986 120.570 -0.226 0.000 2.291 32 I HA 0.020 4.188 4.170 -0.003 0.000 0.292 32 I C 0.567 176.468 176.117 -0.359 0.000 1.064 32 I CA -0.680 60.404 61.300 -0.361 0.000 1.269 32 I CB 0.293 37.989 38.000 -0.507 0.000 1.418 32 I HN 0.267 nan 8.210 nan 0.000 0.485 33 N N 8.878 127.388 118.700 -0.317 0.000 2.151 33 N HA -0.093 4.645 4.740 -0.003 0.000 0.265 33 N C -1.787 173.552 175.510 -0.286 0.000 1.254 33 N CA -0.434 52.459 53.050 -0.262 0.000 0.823 33 N CB 1.166 39.514 38.487 -0.231 0.000 1.061 33 N HN 0.277 nan 8.380 nan 0.000 0.472 34 P HA -0.059 nan 4.420 nan 0.000 0.221 34 P C 1.439 178.622 177.300 -0.194 0.000 1.150 34 P CA 0.651 63.628 63.100 -0.204 0.000 0.800 34 P CB 0.101 31.719 31.700 -0.137 0.000 0.787 35 S N -0.274 115.323 115.700 -0.173 0.000 2.370 35 S HA -0.207 4.261 4.470 -0.003 0.000 0.226 35 S C 1.843 176.331 174.600 -0.187 0.000 1.033 35 S CA 1.550 59.660 58.200 -0.149 0.000 1.011 35 S CB -0.588 62.535 63.200 -0.127 0.000 0.852 35 S HN 0.054 nan 8.310 nan 0.000 0.457 36 K N -0.028 120.213 120.400 -0.265 0.000 2.057 36 K HA 0.022 4.340 4.320 -0.003 0.000 0.206 36 K C 2.017 178.393 176.600 -0.374 0.000 1.050 36 K CA 1.055 57.138 56.287 -0.339 0.000 0.935 36 K CB -0.323 31.872 32.500 -0.508 0.000 0.715 36 K HN 0.224 nan 8.250 nan 0.000 0.439 37 L N 1.837 122.798 121.223 -0.436 0.000 2.043 37 L HA -0.244 4.095 4.340 -0.003 0.000 0.212 37 L C 2.273 178.996 176.870 -0.243 0.000 1.075 37 L CA 1.808 56.359 54.840 -0.483 0.000 0.752 37 L CB -0.701 41.058 42.059 -0.500 0.000 0.891 37 L HN 0.070 nan 8.230 nan 0.000 0.432 38 K N -0.102 120.196 120.400 -0.170 0.000 2.002 38 K HA -0.153 4.165 4.320 -0.003 0.000 0.209 38 K C 2.164 178.727 176.600 -0.061 0.000 1.048 38 K CA 1.545 57.783 56.287 -0.083 0.000 0.930 38 K CB -0.218 32.239 32.500 -0.071 0.000 0.714 38 K HN 0.186 nan 8.250 nan 0.000 0.438 39 R N 0.038 120.482 120.500 -0.092 0.000 2.152 39 R HA -0.007 4.332 4.340 -0.003 0.000 0.232 39 R C 2.364 178.626 176.300 -0.063 0.000 1.117 39 R CA 1.562 57.620 56.100 -0.069 0.000 0.981 39 R CB -0.400 29.846 30.300 -0.089 0.000 0.870 39 R HN 0.279 nan 8.270 nan 0.000 0.451 40 I N 0.559 121.069 120.570 -0.100 0.000 2.353 40 I HA -0.194 3.974 4.170 -0.003 0.000 0.248 40 I C 1.962 178.133 176.117 0.091 0.000 1.119 40 I CA 1.267 62.532 61.300 -0.058 0.000 1.417 40 I CB -0.126 37.785 38.000 -0.148 0.000 1.078 40 I HN 0.182 nan 8.210 nan 0.000 0.421 41 E N 0.758 121.016 120.200 0.096 0.000 2.208 41 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 41 E C 1.142 177.827 176.600 0.141 0.000 0.988 41 E CA 0.799 57.311 56.400 0.186 0.000 0.828 41 E CB 0.087 29.886 29.700 0.166 0.000 0.763 41 E HN 0.582 nan 8.360 nan 0.000 0.478 42 E N -0.208 120.046 120.200 0.090 0.000 2.423 42 E HA 0.171 4.519 4.350 -0.003 0.000 0.198 42 E C 0.496 177.161 176.600 0.107 0.000 1.038 42 E CA 0.124 56.576 56.400 0.088 0.000 1.011 42 E CB 0.208 29.943 29.700 0.058 0.000 1.118 42 E HN 0.087 nan 8.360 nan 0.000 0.451 43 G N 2.458 111.337 108.800 0.131 0.000 2.424 43 G HA2 -0.291 3.668 3.960 -0.003 0.000 0.294 43 G HA3 -0.291 3.668 3.960 -0.003 0.000 0.294 43 G C -0.413 174.587 174.900 0.166 0.000 0.939 43 G CA 0.910 46.116 45.100 0.176 0.000 1.143 43 G HN 0.507 nan 8.290 nan 0.000 0.507 44 D N -0.220 120.206 120.400 0.044 0.000 2.483 44 D HA 0.390 5.028 4.640 -0.003 0.000 0.281 44 D C 1.531 177.768 176.300 -0.104 0.000 1.174 44 D CA -0.696 53.326 54.000 0.037 0.000 0.938 44 D CB -0.004 40.820 40.800 0.040 0.000 1.002 44 D HN 0.185 nan 8.370 nan 0.000 0.501 45 L N 1.211 122.244 121.223 -0.316 0.000 2.298 45 L HA 0.171 4.510 4.340 -0.003 0.000 0.209 45 L C 1.462 178.190 176.870 -0.236 0.000 1.084 45 L CA -0.069 54.475 54.840 -0.494 0.000 0.816 45 L CB -0.272 41.104 42.059 -1.139 0.000 0.967 45 L HN 0.186 nan 8.230 nan 0.000 0.460 46 K N 1.574 121.947 120.400 -0.045 0.000 2.476 46 K HA -0.083 4.235 4.320 -0.003 0.000 0.273 46 K C 1.071 177.706 176.600 0.057 0.000 1.056 46 K CA 0.886 57.248 56.287 0.124 0.000 1.150 46 K CB 0.016 32.649 32.500 0.222 0.000 0.838 46 K HN 0.334 nan 8.250 nan 0.000 0.486 47 G N 3.897 112.735 108.800 0.063 0.000 2.187 47 G HA2 -0.307 3.652 3.960 -0.003 0.000 0.261 47 G HA3 -0.307 3.652 3.960 -0.003 0.000 0.261 47 G C 0.621 175.534 174.900 0.021 0.000 1.000 47 G CA 0.491 45.619 45.100 0.047 0.000 0.718 47 G HN 0.650 nan 8.290 nan 0.000 0.519 48 L N -1.026 120.194 121.223 -0.005 0.000 1.910 48 L HA 0.097 4.435 4.340 -0.003 0.000 0.221 48 L C 1.316 178.200 176.870 0.023 0.000 1.084 48 L CA 2.509 57.336 54.840 -0.023 0.000 0.779 48 L CB -0.122 41.896 42.059 -0.068 0.000 0.888 48 L HN 0.413 nan 8.230 nan 0.000 0.432 49 D N -2.413 118.031 120.400 0.073 0.000 2.714 49 D HA 0.402 5.040 4.640 -0.003 0.000 0.278 49 D C -0.884 175.500 176.300 0.139 0.000 1.102 49 D CA -0.042 54.038 54.000 0.133 0.000 1.108 49 D CB 1.760 42.704 40.800 0.239 0.000 1.444 49 D HN 0.295 nan 8.370 nan 0.000 0.568 50 A N 0.787 123.731 122.820 0.207 0.000 2.511 50 A HA 0.063 4.381 4.320 -0.003 0.000 0.242 50 A C 1.373 178.995 177.584 0.064 0.000 1.069 50 A CA 0.274 52.395 52.037 0.140 0.000 0.763 50 A CB 0.073 19.166 19.000 0.155 0.000 1.001 50 A HN 0.637 nan 8.150 nan 0.000 0.498 51 E N 1.989 122.214 120.200 0.042 0.000 2.086 51 E HA -0.225 4.123 4.350 -0.003 0.000 0.205 51 E C 1.652 178.249 176.600 -0.006 0.000 1.027 51 E CA 2.188 58.632 56.400 0.072 0.000 0.830 51 E CB -0.106 29.660 29.700 0.111 0.000 0.751 51 E HN 0.532 nan 8.360 nan 0.000 0.456 52 V N 0.319 120.153 119.914 -0.134 0.000 2.380 52 V HA -0.274 3.844 4.120 -0.003 0.000 0.251 52 V C 2.006 177.941 176.094 -0.266 0.000 1.063 52 V CA 2.132 64.296 62.300 -0.227 0.000 1.055 52 V CB -0.551 31.045 31.823 -0.378 0.000 0.657 52 V HN 0.366 nan 8.190 nan 0.000 0.455 53 Y N -0.667 119.517 120.300 -0.193 0.000 2.184 53 Y HA -0.074 4.473 4.550 -0.005 0.000 0.290 53 Y C 2.247 177.772 175.900 -0.625 0.000 1.129 53 Y CA 1.056 58.892 58.100 -0.439 0.000 1.144 53 Y CB -0.698 37.510 38.460 -0.421 0.000 0.995 53 Y HN 0.144 nan 8.280 nan 0.000 0.513 54 I N 0.173 120.638 120.570 -0.174 0.000 2.181 54 I HA -0.451 3.717 4.170 -0.003 0.000 0.247 54 I C 2.344 178.310 176.117 -0.252 0.000 1.081 54 I CA 1.755 62.958 61.300 -0.161 0.000 1.340 54 I CB -0.412 37.451 38.000 -0.227 0.000 1.036 54 I HN 0.243 nan 8.210 nan 0.000 0.417 55 K N 0.085 120.370 120.400 -0.191 0.000 1.991 55 K HA -0.205 4.113 4.320 -0.003 0.000 0.212 55 K C 2.358 178.927 176.600 -0.052 0.000 1.049 55 K CA 1.866 58.109 56.287 -0.073 0.000 0.932 55 K CB -0.352 32.188 32.500 0.066 0.000 0.717 55 K HN 0.144 nan 8.250 nan 0.000 0.441 56 S N 0.042 115.675 115.700 -0.112 0.000 2.392 56 S HA -0.203 4.266 4.470 -0.003 0.000 0.232 56 S C 1.848 176.429 174.600 -0.033 0.000 1.041 56 S CA 1.368 59.516 58.200 -0.087 0.000 1.026 56 S CB -0.340 62.783 63.200 -0.128 0.000 0.845 56 S HN 0.332 nan 8.310 nan 0.000 0.465 57 Y N 0.834 121.125 120.300 -0.016 0.000 2.089 57 Y HA -0.068 4.479 4.550 -0.004 0.000 0.282 57 Y C 2.398 178.283 175.900 -0.027 0.000 1.139 57 Y CA 1.160 59.216 58.100 -0.074 0.000 1.123 57 Y CB -0.385 37.980 38.460 -0.159 0.000 0.980 57 Y HN 0.201 nan 8.280 nan 0.000 0.493 58 I N 0.287 120.941 120.570 0.138 0.000 2.381 58 I HA -0.346 3.823 4.170 -0.003 0.000 0.255 58 I C 2.508 178.802 176.117 0.295 0.000 1.140 58 I CA 1.421 62.848 61.300 0.211 0.000 1.404 58 I CB -0.261 37.811 38.000 0.121 0.000 1.075 58 I HN 0.227 nan 8.210 nan 0.000 0.433 59 K N 0.784 121.302 120.400 0.197 0.000 2.202 59 K HA -0.005 4.313 4.320 -0.003 0.000 0.201 59 K C 2.215 178.934 176.600 0.198 0.000 1.051 59 K CA 0.704 57.103 56.287 0.187 0.000 0.977 59 K CB 0.197 32.772 32.500 0.124 0.000 0.792 59 K HN 0.184 nan 8.250 nan 0.000 0.469 60 R N -0.719 119.895 120.500 0.190 0.000 2.119 60 R HA -0.087 4.251 4.340 -0.003 0.000 0.222 60 R C 2.148 178.618 176.300 0.282 0.000 1.088 60 R CA 0.957 57.175 56.100 0.196 0.000 0.984 60 R CB -0.286 30.108 30.300 0.156 0.000 0.884 60 R HN 0.147 nan 8.270 nan 0.000 0.447 61 Y N 1.021 121.367 120.300 0.077 0.000 2.200 61 Y HA -0.093 4.458 4.550 0.001 0.000 0.290 61 Y C 2.266 178.306 175.900 0.233 0.000 1.137 61 Y CA 0.960 59.075 58.100 0.026 0.000 1.163 61 Y CB -0.418 37.838 38.460 -0.340 0.000 0.988 61 Y HN -0.065 nan 8.280 nan 0.000 0.518 62 S N 0.067 115.992 115.700 0.375 0.000 2.370 62 S HA -0.206 4.262 4.470 -0.003 0.000 0.226 62 S C 1.880 176.594 174.600 0.191 0.000 1.033 62 S CA 1.665 60.071 58.200 0.344 0.000 1.011 62 S CB -0.219 63.163 63.200 0.304 0.000 0.852 62 S HN 0.557 nan 8.310 nan 0.000 0.457 63 E N 0.010 120.327 120.200 0.194 0.000 2.072 63 E HA -0.117 4.231 4.350 -0.003 0.000 0.191 63 E C 1.770 178.455 176.600 0.142 0.000 0.985 63 E CA 0.978 57.463 56.400 0.141 0.000 0.801 63 E CB -0.246 29.538 29.700 0.139 0.000 0.750 63 E HN 0.500 nan 8.360 nan 0.000 0.452 64 F N 2.392 122.383 119.950 0.069 0.000 2.015 64 F HA -0.199 4.328 4.527 -0.001 0.000 0.297 64 F C 0.857 176.643 175.800 -0.023 0.000 1.141 64 F CA 1.125 59.150 58.000 0.040 0.000 1.192 64 F CB -0.398 38.667 39.000 0.108 0.000 0.957 64 F HN -0.100 nan 8.300 nan 0.000 0.491 65 L N 1.051 122.114 121.223 -0.266 0.000 2.399 65 L HA 0.276 4.615 4.340 -0.003 0.000 0.257 65 L C 0.018 176.783 176.870 -0.175 0.000 1.236 65 L CA -0.638 53.974 54.840 -0.381 0.000 1.144 65 L CB -1.094 40.826 42.059 -0.232 0.000 1.379 65 L HN 0.142 nan 8.230 nan 0.000 0.414 66 E N 2.654 122.746 120.200 -0.180 0.000 1.124 66 E HA -0.162 4.186 4.350 -0.003 0.000 0.243 66 E C -0.430 176.134 176.600 -0.060 0.000 0.458 66 E CA 0.642 56.985 56.400 -0.095 0.000 0.777 66 E CB -0.471 29.167 29.700 -0.104 0.000 0.918 66 E HN 0.598 nan 8.360 nan 0.000 0.290 67 L N 0.618 121.826 121.223 -0.025 0.000 2.301 67 L HA 0.285 4.624 4.340 -0.003 0.000 0.264 67 L C 0.436 177.305 176.870 -0.001 0.000 1.016 67 L CA -0.900 53.925 54.840 -0.025 0.000 0.821 67 L CB 1.969 44.004 42.059 -0.040 0.000 1.346 67 L HN 0.087 nan 8.230 nan 0.000 0.429 68 S N 1.465 117.157 115.700 -0.014 0.000 2.466 68 S HA 0.161 4.629 4.470 -0.003 0.000 0.286 68 S C -1.765 172.850 174.600 0.024 0.000 1.221 68 S CA -1.101 57.102 58.200 0.004 0.000 1.091 68 S CB 0.582 63.778 63.200 -0.006 0.000 0.956 68 S HN 0.317 nan 8.310 nan 0.000 0.501 69 P HA -0.069 nan 4.420 nan 0.000 0.218 69 P C 0.884 178.233 177.300 0.081 0.000 1.149 69 P CA 0.895 64.047 63.100 0.087 0.000 0.817 69 P CB 0.124 31.878 31.700 0.090 0.000 0.785 70 D N 0.391 120.825 120.400 0.058 0.000 2.077 70 D HA -0.192 4.447 4.640 -0.003 0.000 0.193 70 D C 1.970 178.301 176.300 0.051 0.000 0.989 70 D CA 1.473 55.506 54.000 0.055 0.000 0.831 70 D CB -0.625 40.198 40.800 0.037 0.000 0.979 70 D HN 0.417 nan 8.370 nan 0.000 0.449 71 E N 0.912 121.129 120.200 0.028 0.000 2.086 71 E HA -0.235 4.113 4.350 -0.003 0.000 0.200 71 E C 2.140 178.753 176.600 0.023 0.000 1.012 71 E CA 1.259 57.669 56.400 0.015 0.000 0.812 71 E CB -0.289 29.405 29.700 -0.009 0.000 0.743 71 E HN 0.098 nan 8.360 nan 0.000 0.453 72 M N 0.955 120.561 119.600 0.010 0.000 2.115 72 M HA -0.147 4.331 4.480 -0.003 0.000 0.258 72 M C 2.615 178.992 176.300 0.129 0.000 1.071 72 M CA 1.452 56.757 55.300 0.007 0.000 1.100 72 M CB -1.190 31.402 32.600 -0.014 0.000 1.292 72 M HN 0.230 nan 8.290 nan 0.000 0.415 73 L N -0.159 121.163 121.223 0.166 0.000 2.034 73 L HA -0.320 4.018 4.340 -0.003 0.000 0.217 73 L C 2.630 179.630 176.870 0.215 0.000 1.077 73 L CA 1.789 56.773 54.840 0.239 0.000 0.769 73 L CB -0.773 41.399 42.059 0.189 0.000 0.890 73 L HN 0.394 nan 8.230 nan 0.000 0.435 74 K N 0.334 120.810 120.400 0.126 0.000 2.074 74 K HA -0.222 4.097 4.320 -0.003 0.000 0.209 74 K C 2.103 178.762 176.600 0.099 0.000 1.048 74 K CA 1.455 57.793 56.287 0.085 0.000 0.926 74 K CB -0.137 32.392 32.500 0.049 0.000 0.713 74 K HN 0.256 nan 8.250 nan 0.000 0.444 75 L N -0.070 121.231 121.223 0.130 0.000 2.046 75 L HA -0.211 4.127 4.340 -0.003 0.000 0.208 75 L C 2.554 179.617 176.870 0.321 0.000 1.077 75 L CA 1.321 56.262 54.840 0.168 0.000 0.747 75 L CB -0.667 41.484 42.059 0.153 0.000 0.896 75 L HN 0.293 nan 8.230 nan 0.000 0.432 76 Y N 1.315 121.782 120.300 0.278 0.000 2.163 76 Y HA -0.274 4.274 4.550 -0.003 0.000 0.288 76 Y C 2.498 178.628 175.900 0.383 0.000 1.136 76 Y CA 1.848 60.208 58.100 0.434 0.000 1.147 76 Y CB -0.359 38.255 38.460 0.256 0.000 0.987 76 Y HN 0.137 nan 8.280 nan 0.000 0.509 77 E N 0.800 120.954 120.200 -0.077 0.000 2.267 77 E HA -0.183 4.166 4.350 -0.003 0.000 0.197 77 E C 0.958 177.476 176.600 -0.137 0.000 0.998 77 E CA 1.250 57.517 56.400 -0.220 0.000 0.830 77 E CB -0.240 29.421 29.700 -0.064 0.000 0.751 77 E HN 0.652 nan 8.360 nan 0.000 0.491 78 E N -0.793 119.373 120.200 -0.057 0.000 2.322 78 E HA 0.057 4.405 4.350 -0.003 0.000 0.195 78 E C 0.901 177.385 176.600 -0.193 0.000 1.198 78 E CA 0.195 56.538 56.400 -0.095 0.000 1.132 78 E CB 0.178 29.841 29.700 -0.062 0.000 1.213 78 E HN 0.299 nan 8.360 nan 0.000 0.450 79 G N 1.803 110.502 108.800 -0.168 0.000 2.920 79 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.208 79 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.208 79 G C 1.307 176.093 174.900 -0.190 0.000 1.159 79 G CA -0.176 44.784 45.100 -0.233 0.000 0.784 79 G HN 0.273 nan 8.290 nan 0.000 0.535 80 K N 1.366 121.672 120.400 -0.156 0.000 2.585 80 K HA -0.085 4.233 4.320 -0.003 0.000 0.194 80 K C 1.425 177.950 176.600 -0.125 0.000 1.037 80 K CA 1.277 57.496 56.287 -0.112 0.000 0.964 80 K CB -0.130 32.316 32.500 -0.089 0.000 0.787 80 K HN 0.516 nan 8.250 nan 0.000 0.488 81 E N 1.295 121.379 120.200 -0.194 0.000 2.403 81 E HA -0.080 4.268 4.350 -0.003 0.000 0.187 81 E C 1.284 177.775 176.600 -0.181 0.000 1.073 81 E CA 0.179 56.464 56.400 -0.192 0.000 0.888 81 E CB 0.239 29.791 29.700 -0.247 0.000 1.035 81 E HN 0.701 nan 8.360 nan 0.000 0.471 82 E N 0.667 120.783 120.200 -0.141 0.000 2.162 82 E HA -0.087 4.261 4.350 -0.003 0.000 0.193 82 E C 2.030 178.609 176.600 -0.036 0.000 0.953 82 E CA 0.403 56.759 56.400 -0.072 0.000 0.849 82 E CB -0.084 29.611 29.700 -0.008 0.000 0.810 82 E HN 0.096 nan 8.360 nan 0.000 0.470 83 V N 1.333 121.227 119.914 -0.035 0.000 2.313 83 V HA -0.232 3.887 4.120 -0.003 0.000 0.253 83 V C 1.319 177.400 176.094 -0.022 0.000 1.070 83 V CA 1.827 64.114 62.300 -0.021 0.000 1.057 83 V CB -0.635 31.174 31.823 -0.025 0.000 0.653 83 V HN 0.486 nan 8.190 nan 0.000 0.450 84 A N 0.000 122.799 122.820 -0.034 0.000 2.254 84 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 84 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 84 A CB 0.000 18.977 19.000 -0.038 0.000 0.831 84 A HN 0.000 nan 8.150 nan 0.000 0.486