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 3l72_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 0.000 174.919 174.900 0.032 0.000 0.946 10 G CA 0.000 45.116 45.100 0.026 0.000 0.502 11 R N -0.010 120.507 120.500 0.028 0.000 2.363 11 R HA 0.149 4.489 4.340 -0.000 0.000 0.236 11 R C 1.710 178.026 176.300 0.026 0.000 0.966 11 R CA -0.154 55.965 56.100 0.031 0.000 1.100 11 R CB 0.055 30.371 30.300 0.027 0.000 1.125 11 R HN 0.380 nan 8.270 nan 0.000 0.514 12 L N 0.713 121.950 121.223 0.024 0.000 2.117 12 L HA 0.006 4.346 4.340 -0.000 0.000 0.200 12 L C 1.845 178.731 176.870 0.025 0.000 1.110 12 L CA 1.482 56.332 54.840 0.017 0.000 0.774 12 L CB -0.416 41.649 42.059 0.010 0.000 0.934 12 L HN 0.081 nan 8.230 nan 0.000 0.456 13 M N -1.373 118.248 119.600 0.035 0.000 2.700 13 M HA -0.075 4.405 4.480 -0.000 0.000 0.249 13 M C 0.903 177.246 176.300 0.071 0.000 1.082 13 M CA 1.235 56.568 55.300 0.055 0.000 1.077 13 M CB -1.384 31.250 32.600 0.057 0.000 1.477 13 M HN 0.350 nan 8.290 nan 0.000 0.529 14 D N 1.416 121.851 120.400 0.058 0.000 2.347 14 D HA 0.022 4.662 4.640 -0.000 0.000 0.213 14 D C 1.810 178.124 176.300 0.023 0.000 0.985 14 D CA 0.465 54.505 54.000 0.067 0.000 0.879 14 D CB 0.319 41.159 40.800 0.067 0.000 0.919 14 D HN 0.471 nan 8.370 nan 0.000 0.526 15 R N -0.341 120.172 120.500 0.020 0.000 2.195 15 R HA 0.191 4.531 4.340 -0.000 0.000 0.197 15 R C 2.372 178.702 176.300 0.049 0.000 0.990 15 R CA -0.105 55.998 56.100 0.005 0.000 1.048 15 R CB 0.198 30.502 30.300 0.007 0.000 0.997 15 R HN 0.213 nan 8.270 nan 0.000 0.502 16 I N 0.977 121.599 120.570 0.087 0.000 2.133 16 I HA -0.264 3.906 4.170 -0.000 0.000 0.238 16 I C 2.465 178.755 176.117 0.289 0.000 1.074 16 I CA 1.432 62.852 61.300 0.201 0.000 1.342 16 I CB -0.207 37.880 38.000 0.146 0.000 1.053 16 I HN 0.082 nan 8.210 nan 0.000 0.404 17 R N 0.658 121.263 120.500 0.174 0.000 2.096 17 R HA -0.261 4.079 4.340 -0.000 0.000 0.240 17 R C 2.331 178.631 176.300 0.000 0.000 1.139 17 R CA 1.795 58.010 56.100 0.193 0.000 0.952 17 R CB -0.428 30.006 30.300 0.222 0.000 0.854 17 R HN 0.286 nan 8.270 nan 0.000 0.436 18 K N -0.091 120.052 120.400 -0.427 0.000 2.103 18 K HA -0.221 4.099 4.320 -0.000 0.000 0.207 18 K C 1.868 178.371 176.600 -0.162 0.000 1.048 18 K CA 1.556 57.327 56.287 -0.859 0.000 0.930 18 K CB -0.178 31.848 32.500 -0.790 0.000 0.716 18 K HN 0.231 nan 8.250 nan 0.000 0.444 19 W N 0.475 121.710 121.300 -0.107 0.000 2.381 19 W HA -0.261 4.399 4.660 -0.000 0.000 0.321 19 W C 1.917 178.465 176.519 0.048 0.000 1.196 19 W CA 1.729 59.069 57.345 -0.008 0.000 1.304 19 W CB -1.065 28.406 29.460 0.020 0.000 1.166 19 W HN 0.143 nan 8.180 nan 0.000 0.473 20 Y N 0.285 120.431 120.300 -0.257 0.000 2.139 20 Y HA -0.387 4.163 4.550 -0.000 0.000 0.282 20 Y C 2.527 178.196 175.900 -0.386 0.000 1.179 20 Y CA 2.517 60.265 58.100 -0.586 0.000 1.161 20 Y CB -1.591 36.814 38.460 -0.092 0.000 0.970 20 Y HN 0.277 nan 8.280 nan 0.000 0.511 21 Y N 1.050 121.181 120.300 -0.281 0.000 2.114 21 Y HA -0.335 4.215 4.550 -0.000 0.000 0.282 21 Y C 2.323 177.931 175.900 -0.486 0.000 1.165 21 Y CA 2.383 60.321 58.100 -0.271 0.000 1.148 21 Y CB -0.658 37.850 38.460 0.079 0.000 0.972 21 Y HN 0.168 nan 8.280 nan 0.000 0.504 22 N N 0.248 118.828 118.700 -0.199 0.000 2.331 22 N HA -0.112 4.628 4.740 -0.000 0.000 0.180 22 N C 1.877 177.095 175.510 -0.486 0.000 1.019 22 N CA 0.988 53.889 53.050 -0.249 0.000 0.881 22 N CB -0.351 38.102 38.487 -0.057 0.000 0.972 22 N HN 0.534 nan 8.380 nan 0.000 0.435 23 A N 1.469 123.842 122.820 -0.745 0.000 1.845 23 A HA -0.011 4.309 4.320 -0.000 0.000 0.215 23 A C 2.435 179.621 177.584 -0.663 0.000 1.195 23 A CA 1.901 53.456 52.037 -0.803 0.000 0.616 23 A CB -0.941 17.274 19.000 -1.309 0.000 0.832 23 A HN 0.282 nan 8.150 nan 0.000 0.443 24 A N -1.329 120.979 122.820 -0.854 0.000 1.892 24 A HA 0.234 4.554 4.320 -0.000 0.000 0.218 24 A C 2.190 179.485 177.584 -0.482 0.000 1.188 24 A CA 2.120 53.780 52.037 -0.629 0.000 0.631 24 A CB -1.503 17.128 19.000 -0.616 0.000 0.822 24 A HN 2.188 nan 8.150 nan 0.000 0.447 25 G N -1.418 106.962 108.800 -0.701 0.000 2.298 25 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.287 25 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.287 25 G C 0.263 174.919 174.900 -0.406 0.000 1.075 25 G CA 0.606 45.347 45.100 -0.598 0.000 0.960 25 G HN 1.257 nan 8.290 nan 0.000 0.502 26 F N -0.452 119.317 119.950 -0.302 0.000 2.664 26 F HA 0.122 4.649 4.527 -0.000 0.000 0.296 26 F C 1.866 177.615 175.800 -0.085 0.000 1.125 26 F CA 0.217 58.143 58.000 -0.122 0.000 1.444 26 F CB -0.587 38.311 39.000 -0.171 0.000 1.114 26 F HN 0.248 nan 8.300 nan 0.000 0.576 27 N N 2.145 120.670 118.700 -0.291 0.000 2.223 27 N HA -0.200 4.540 4.740 -0.000 0.000 0.185 27 N C 1.247 176.635 175.510 -0.203 0.000 1.016 27 N CA 1.050 54.053 53.050 -0.078 0.000 0.863 27 N CB -0.594 37.860 38.487 -0.055 0.000 0.983 27 N HN 0.420 nan 8.380 nan 0.000 0.429 28 K N -0.085 119.968 120.400 -0.579 0.000 2.362 28 K HA -0.134 4.186 4.320 -0.000 0.000 0.202 28 K C 0.749 176.959 176.600 -0.650 0.000 1.045 28 K CA 1.120 56.742 56.287 -1.109 0.000 0.936 28 K CB -0.188 31.564 32.500 -1.246 0.000 0.747 28 K HN 0.377 nan 8.250 nan 0.000 0.467 29 Y N -0.826 119.347 120.300 -0.212 0.000 2.449 29 Y HA 0.145 4.695 4.550 -0.000 0.000 0.254 29 Y C 1.431 177.317 175.900 -0.023 0.000 1.140 29 Y CA 0.287 58.330 58.100 -0.095 0.000 1.272 29 Y CB 1.181 39.592 38.460 -0.081 0.000 1.114 29 Y HN 0.189 nan 8.280 nan 0.000 0.525 30 G N 0.753 109.641 108.800 0.147 0.000 2.132 30 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.234 30 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.234 30 G C -0.150 174.854 174.900 0.174 0.000 0.989 30 G CA -0.152 45.044 45.100 0.161 0.000 0.676 30 G HN 0.198 nan 8.290 nan 0.000 0.522 31 L N 0.924 122.275 121.223 0.214 0.000 2.350 31 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 31 L C 1.202 178.233 176.870 0.269 0.000 1.099 31 L CA -1.020 53.925 54.840 0.176 0.000 0.808 31 L CB 0.860 42.970 42.059 0.086 0.000 1.149 31 L HN 0.044 nan 8.230 nan 0.000 0.442 32 M N 1.574 121.280 119.600 0.176 0.000 2.245 32 M HA 0.226 4.706 4.480 -0.000 0.000 0.292 32 M C 1.230 177.514 176.300 -0.026 0.000 1.176 32 M CA -0.006 55.421 55.300 0.211 0.000 1.035 32 M CB 0.578 33.296 32.600 0.196 0.000 1.440 32 M HN 0.586 nan 8.290 nan 0.000 0.494 33 R N 0.572 121.087 120.500 0.025 0.000 2.070 33 R HA -0.173 4.167 4.340 -0.000 0.000 0.233 33 R C 0.972 177.055 176.300 -0.362 0.000 1.137 33 R CA 2.257 58.178 56.100 -0.299 0.000 0.945 33 R CB -0.115 30.234 30.300 0.083 0.000 0.845 33 R HN 0.617 nan 8.270 nan 0.000 0.430 34 D N 0.661 120.884 120.400 -0.294 0.000 2.263 34 D HA -0.130 4.510 4.640 -0.000 0.000 0.208 34 D C 1.204 177.345 176.300 -0.263 0.000 0.971 34 D CA 1.065 54.844 54.000 -0.368 0.000 0.867 34 D CB -0.288 40.082 40.800 -0.717 0.000 0.929 34 D HN 0.296 nan 8.370 nan 0.000 0.492 35 D N -0.795 119.501 120.400 -0.173 0.000 2.264 35 D HA -0.093 4.547 4.640 -0.000 0.000 0.208 35 D C 2.086 178.298 176.300 -0.147 0.000 0.966 35 D CA 1.248 55.215 54.000 -0.056 0.000 0.864 35 D CB -0.297 40.499 40.800 -0.007 0.000 0.933 35 D HN 0.358 nan 8.370 nan 0.000 0.499 36 T N -2.001 112.388 114.554 -0.275 0.000 3.065 36 T HA 0.105 4.455 4.350 -0.000 0.000 0.252 36 T C 1.139 175.742 174.700 -0.161 0.000 1.099 36 T CA -0.283 61.655 62.100 -0.271 0.000 1.063 36 T CB -0.181 68.407 68.868 -0.467 0.000 0.948 36 T HN -0.019 nan 8.240 nan 0.000 0.506 37 L N 2.606 123.747 121.223 -0.137 0.000 2.559 37 L HA 0.104 4.444 4.340 -0.000 0.000 0.282 37 L C 0.519 177.397 176.870 0.012 0.000 1.232 37 L CA -0.593 54.211 54.840 -0.059 0.000 0.885 37 L CB 0.052 42.067 42.059 -0.075 0.000 1.131 37 L HN 0.365 nan 8.230 nan 0.000 0.498 38 Y N 3.547 123.806 120.300 -0.068 0.000 2.442 38 Y HA 0.013 4.563 4.550 -0.000 0.000 0.330 38 Y C 0.450 176.328 175.900 -0.036 0.000 1.129 38 Y CA -0.784 57.286 58.100 -0.051 0.000 1.365 38 Y CB 0.330 38.766 38.460 -0.041 0.000 1.233 38 Y HN 0.511 nan 8.280 nan 0.000 0.529 39 E N 6.049 125.983 120.200 -0.443 0.000 1.999 39 E HA 0.003 4.353 4.350 -0.000 0.000 0.296 39 E C -0.256 175.896 176.600 -0.746 0.000 1.187 39 E CA -0.275 55.848 56.400 -0.463 0.000 1.229 39 E CB -0.380 29.188 29.700 -0.219 0.000 1.131 39 E HN 0.649 nan 8.360 nan 0.000 0.478 40 D N 0.792 120.744 120.400 -0.746 0.000 2.398 40 D HA -0.041 4.599 4.640 -0.000 0.000 0.264 40 D C 0.596 176.747 176.300 -0.248 0.000 1.263 40 D CA -0.376 53.307 54.000 -0.527 0.000 1.037 40 D CB 0.673 41.304 40.800 -0.283 0.000 1.101 40 D HN -0.102 nan 8.370 nan 0.000 0.551 41 D N -0.610 119.708 120.400 -0.137 0.000 2.123 41 D HA -0.141 4.499 4.640 -0.000 0.000 0.196 41 D C 1.451 177.712 176.300 -0.065 0.000 0.992 41 D CA 1.158 55.109 54.000 -0.081 0.000 0.833 41 D CB -0.217 40.556 40.800 -0.044 0.000 0.954 41 D HN 0.393 nan 8.370 nan 0.000 0.455 42 D N 0.189 120.556 120.400 -0.055 0.000 2.078 42 D HA -0.111 4.529 4.640 -0.000 0.000 0.193 42 D C 2.391 178.669 176.300 -0.037 0.000 0.990 42 D CA 0.629 54.610 54.000 -0.032 0.000 0.827 42 D CB -0.565 40.223 40.800 -0.020 0.000 0.975 42 D HN 0.048 nan 8.370 nan 0.000 0.451 43 V N 1.924 121.800 119.914 -0.063 0.000 2.317 43 V HA -0.277 3.843 4.120 -0.000 0.000 0.251 43 V C 2.444 178.507 176.094 -0.052 0.000 1.065 43 V CA 1.641 63.903 62.300 -0.062 0.000 1.049 43 V CB -0.424 31.334 31.823 -0.108 0.000 0.651 43 V HN 0.200 nan 8.190 nan 0.000 0.450 44 K N -0.208 120.148 120.400 -0.073 0.000 2.009 44 K HA -0.260 4.060 4.320 -0.000 0.000 0.210 44 K C 2.200 178.779 176.600 -0.036 0.000 1.049 44 K CA 1.927 58.180 56.287 -0.057 0.000 0.929 44 K CB -0.337 32.123 32.500 -0.068 0.000 0.714 44 K HN 0.485 nan 8.250 nan 0.000 0.440 45 E N 1.052 121.235 120.200 -0.028 0.000 2.051 45 E HA -0.150 4.200 4.350 -0.000 0.000 0.192 45 E C 1.809 178.411 176.600 0.003 0.000 0.991 45 E CA 1.619 58.010 56.400 -0.014 0.000 0.799 45 E CB -0.298 29.399 29.700 -0.005 0.000 0.748 45 E HN 0.255 nan 8.360 nan 0.000 0.449 46 A N 0.925 123.756 122.820 0.018 0.000 1.859 46 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 46 A C 2.393 179.968 177.584 -0.014 0.000 1.209 46 A CA 2.137 54.202 52.037 0.046 0.000 0.639 46 A CB -1.239 17.788 19.000 0.046 0.000 0.835 46 A HN 0.370 nan 8.150 nan 0.000 0.450 47 L N -0.874 120.338 121.223 -0.019 0.000 2.089 47 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 47 L C 2.490 179.302 176.870 -0.096 0.000 1.079 47 L CA 2.038 56.871 54.840 -0.012 0.000 0.758 47 L CB -0.566 41.531 42.059 0.063 0.000 0.891 47 L HN 0.402 nan 8.230 nan 0.000 0.433 48 K N -0.109 120.233 120.400 -0.097 0.000 2.280 48 K HA -0.120 4.200 4.320 -0.000 0.000 0.202 48 K C 2.072 178.609 176.600 -0.105 0.000 1.047 48 K CA 0.967 57.169 56.287 -0.141 0.000 0.942 48 K CB -0.041 32.406 32.500 -0.088 0.000 0.739 48 K HN 0.368 nan 8.250 nan 0.000 0.457 49 R N 0.330 120.810 120.500 -0.034 0.000 2.254 49 R HA 0.151 4.491 4.340 -0.000 0.000 0.195 49 R C 0.416 176.742 176.300 0.044 0.000 0.957 49 R CA -0.099 56.047 56.100 0.076 0.000 1.024 49 R CB 0.015 30.483 30.300 0.279 0.000 0.952 49 R HN 0.063 nan 8.270 nan 0.000 0.484 50 L N 2.696 123.812 121.223 -0.179 0.000 2.506 50 L HA 0.066 4.406 4.340 -0.000 0.000 0.281 50 L C -2.001 174.835 176.870 -0.056 0.000 1.228 50 L CA -1.547 53.151 54.840 -0.237 0.000 0.850 50 L CB -0.064 41.887 42.059 -0.181 0.000 1.110 50 L HN -0.234 nan 8.230 nan 0.000 0.496 51 P HA 0.032 nan 4.420 nan 0.000 0.271 51 P C 0.348 177.664 177.300 0.027 0.000 1.216 51 P CA -0.237 62.883 63.100 0.033 0.000 0.776 51 P CB 0.849 32.585 31.700 0.059 0.000 0.881 52 E N 3.152 123.367 120.200 0.026 0.000 2.149 52 E HA -0.355 3.995 4.350 -0.000 0.000 0.215 52 E C 1.073 177.717 176.600 0.072 0.000 1.055 52 E CA 2.776 59.209 56.400 0.054 0.000 0.870 52 E CB -0.484 29.234 29.700 0.031 0.000 0.764 52 E HN 0.633 nan 8.360 nan 0.000 0.463 53 D N 0.123 120.540 120.400 0.027 0.000 2.078 53 D HA -0.207 4.433 4.640 -0.000 0.000 0.193 53 D C 2.167 178.445 176.300 -0.037 0.000 0.990 53 D CA 1.586 55.585 54.000 -0.002 0.000 0.827 53 D CB -0.852 39.942 40.800 -0.010 0.000 0.975 53 D HN 0.355 nan 8.370 nan 0.000 0.451 54 L N -1.078 120.109 121.223 -0.059 0.000 2.089 54 L HA -0.230 4.110 4.340 -0.000 0.000 0.213 54 L C 2.571 179.303 176.870 -0.229 0.000 1.079 54 L CA 1.449 56.184 54.840 -0.174 0.000 0.758 54 L CB -0.589 41.358 42.059 -0.187 0.000 0.891 54 L HN 0.136 nan 8.230 nan 0.000 0.433 55 Y N 1.024 121.198 120.300 -0.210 0.000 2.163 55 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 55 Y C 2.522 178.352 175.900 -0.117 0.000 1.136 55 Y CA 1.522 59.517 58.100 -0.174 0.000 1.147 55 Y CB -0.220 38.171 38.460 -0.115 0.000 0.987 55 Y HN 0.180 nan 8.280 nan 0.000 0.509 56 N N 0.557 119.168 118.700 -0.149 0.000 2.244 56 N HA -0.143 4.597 4.740 -0.000 0.000 0.183 56 N C 1.631 177.054 175.510 -0.144 0.000 1.016 56 N CA 1.506 54.450 53.050 -0.177 0.000 0.866 56 N CB -0.185 38.274 38.487 -0.046 0.000 0.980 56 N HN 0.589 nan 8.380 nan 0.000 0.430 57 E N 0.573 120.694 120.200 -0.131 0.000 2.072 57 E HA -0.112 4.238 4.350 -0.000 0.000 0.191 57 E C 2.070 178.620 176.600 -0.084 0.000 0.985 57 E CA 0.522 56.877 56.400 -0.074 0.000 0.801 57 E CB 0.022 29.665 29.700 -0.096 0.000 0.750 57 E HN 0.202 nan 8.360 nan 0.000 0.452 58 R N 0.940 121.299 120.500 -0.235 0.000 2.092 58 R HA -0.157 4.183 4.340 -0.000 0.000 0.231 58 R C 2.154 178.344 176.300 -0.183 0.000 1.119 58 R CA 1.306 57.275 56.100 -0.218 0.000 0.970 58 R CB -0.221 29.881 30.300 -0.330 0.000 0.864 58 R HN 0.177 nan 8.270 nan 0.000 0.440 59 M N 0.235 119.663 119.600 -0.287 0.000 2.059 59 M HA -0.150 4.330 4.480 -0.000 0.000 0.259 59 M C 1.966 178.211 176.300 -0.092 0.000 1.072 59 M CA 1.778 56.923 55.300 -0.258 0.000 1.117 59 M CB -0.750 31.631 32.600 -0.365 0.000 1.320 59 M HN 0.186 nan 8.290 nan 0.000 0.408 60 F N 0.598 120.458 119.950 -0.150 0.000 2.126 60 F HA -0.212 4.315 4.527 -0.000 0.000 0.299 60 F C 2.230 177.995 175.800 -0.058 0.000 1.096 60 F CA 1.874 59.821 58.000 -0.087 0.000 1.255 60 F CB -0.454 38.505 39.000 -0.069 0.000 0.997 60 F HN 0.108 nan 8.300 nan 0.000 0.479 61 R N 0.367 120.821 120.500 -0.077 0.000 2.096 61 R HA -0.219 4.121 4.340 -0.000 0.000 0.240 61 R C 2.328 178.509 176.300 -0.198 0.000 1.139 61 R CA 2.299 58.321 56.100 -0.130 0.000 0.952 61 R CB -0.763 29.543 30.300 0.010 0.000 0.854 61 R HN 0.397 nan 8.270 nan 0.000 0.436 62 I N 0.616 121.091 120.570 -0.158 0.000 2.133 62 I HA -0.295 3.875 4.170 -0.000 0.000 0.238 62 I C 2.650 178.653 176.117 -0.190 0.000 1.074 62 I CA 1.210 62.420 61.300 -0.150 0.000 1.342 62 I CB -0.387 37.541 38.000 -0.121 0.000 1.053 62 I HN 0.171 nan 8.210 nan 0.000 0.404 63 K N 0.933 121.209 120.400 -0.206 0.000 2.228 63 K HA -0.257 4.063 4.320 -0.000 0.000 0.205 63 K C 2.351 178.797 176.600 -0.256 0.000 1.045 63 K CA 1.440 57.609 56.287 -0.196 0.000 0.931 63 K CB -0.081 32.327 32.500 -0.153 0.000 0.727 63 K HN 0.187 nan 8.250 nan 0.000 0.458 64 R N 0.006 120.254 120.500 -0.420 0.000 2.057 64 R HA -0.070 4.270 4.340 -0.000 0.000 0.229 64 R C 2.215 178.415 176.300 -0.167 0.000 1.136 64 R CA 1.278 57.136 56.100 -0.404 0.000 0.952 64 R CB -0.359 29.563 30.300 -0.629 0.000 0.848 64 R HN 0.274 nan 8.270 nan 0.000 0.430 65 A N 1.280 124.026 122.820 -0.124 0.000 1.940 65 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 65 A C 2.285 179.834 177.584 -0.060 0.000 1.176 65 A CA 1.216 53.248 52.037 -0.009 0.000 0.631 65 A CB -0.529 18.420 19.000 -0.084 0.000 0.814 65 A HN 0.296 nan 8.150 nan 0.000 0.446 66 L N -0.583 120.569 121.223 -0.119 0.000 2.056 66 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 66 L C 2.473 179.294 176.870 -0.082 0.000 1.078 66 L CA 1.678 56.448 54.840 -0.116 0.000 0.749 66 L CB -0.638 41.354 42.059 -0.112 0.000 0.901 66 L HN 0.495 nan 8.230 nan 0.000 0.433 67 D N 0.483 120.839 120.400 -0.074 0.000 2.218 67 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 67 D C 2.220 178.503 176.300 -0.028 0.000 0.976 67 D CA 0.978 54.946 54.000 -0.053 0.000 0.853 67 D CB 0.287 41.055 40.800 -0.053 0.000 0.939 67 D HN 0.317 nan 8.370 nan 0.000 0.481 68 L N -0.043 121.183 121.223 0.006 0.000 2.007 68 L HA -0.111 4.229 4.340 -0.000 0.000 0.205 68 L C 2.782 179.680 176.870 0.047 0.000 1.073 68 L CA 0.775 55.649 54.840 0.056 0.000 0.744 68 L CB -0.639 41.511 42.059 0.153 0.000 0.898 68 L HN -0.031 nan 8.230 nan 0.000 0.435 69 S N 0.224 115.963 115.700 0.066 0.000 2.402 69 S HA -0.184 4.286 4.470 -0.000 0.000 0.233 69 S C 1.869 176.314 174.600 -0.258 0.000 1.030 69 S CA 1.752 59.923 58.200 -0.047 0.000 1.003 69 S CB -0.291 62.838 63.200 -0.119 0.000 0.813 69 S HN 0.380 nan 8.310 nan 0.000 0.477 70 L N 0.353 121.467 121.223 -0.182 0.000 2.109 70 L HA 0.177 4.517 4.340 -0.000 0.000 0.207 70 L C 1.855 178.605 176.870 -0.200 0.000 1.086 70 L CA 1.734 56.453 54.840 -0.201 0.000 0.760 70 L CB -0.699 41.302 42.059 -0.097 0.000 0.910 70 L HN 0.004 nan 8.230 nan 0.000 0.437 71 K N -1.745 118.595 120.400 -0.101 0.000 2.296 71 K HA -0.027 4.293 4.320 -0.000 0.000 0.200 71 K C -0.084 176.565 176.600 0.082 0.000 1.048 71 K CA 0.728 57.014 56.287 -0.002 0.000 0.966 71 K CB -0.173 32.336 32.500 0.015 0.000 0.754 71 K HN 0.421 nan 8.250 nan 0.000 0.466 72 H N -0.227 118.863 119.070 0.033 0.000 2.973 72 H HA -0.113 4.443 4.556 -0.000 0.000 0.285 72 H C -0.280 175.056 175.328 0.013 0.000 1.277 72 H CA 0.506 56.573 56.048 0.031 0.000 1.137 72 H CB -0.897 28.876 29.762 0.018 0.000 1.326 72 H HN 0.127 nan 8.280 nan 0.000 0.398 73 R N -0.030 120.512 120.500 0.070 0.000 3.084 73 R HA 0.791 5.131 4.340 -0.000 0.000 0.234 73 R C 1.134 177.375 176.300 -0.099 0.000 1.433 73 R CA -0.337 55.769 56.100 0.011 0.000 1.053 73 R CB 1.589 31.902 30.300 0.021 0.000 1.449 73 R HN 0.276 nan 8.270 nan 0.000 0.505 74 I N -2.932 117.563 120.570 -0.125 0.000 3.493 74 I HA 0.487 4.657 4.170 -0.000 0.000 0.315 74 I C -0.902 175.184 176.117 -0.052 0.000 1.202 74 I CA -1.222 59.917 61.300 -0.267 0.000 0.943 74 I CB 1.386 39.138 38.000 -0.414 0.000 1.349 74 I HN 0.154 nan 8.210 nan 0.000 0.480 75 L N 1.351 122.582 121.223 0.013 0.000 2.399 75 L HA 0.522 4.862 4.340 -0.000 0.000 0.266 75 L C -2.336 174.821 176.870 0.478 0.000 1.114 75 L CA -1.622 53.353 54.840 0.225 0.000 0.804 75 L CB 0.860 43.087 42.059 0.280 0.000 1.146 75 L HN 0.322 nan 8.230 nan 0.000 0.451 76 P HA 0.029 nan 4.420 nan 0.000 0.271 76 P C 0.203 177.327 177.300 -0.294 0.000 1.216 76 P CA -0.306 62.823 63.100 0.049 0.000 0.776 76 P CB 0.661 32.353 31.700 -0.013 0.000 0.881 77 K N 2.819 122.755 120.400 -0.773 0.000 2.148 77 K HA -0.331 3.989 4.320 -0.000 0.000 0.213 77 K C 1.131 177.106 176.600 -1.042 0.000 1.050 77 K CA 2.236 57.477 56.287 -1.743 0.000 0.932 77 K CB -0.144 31.707 32.500 -1.082 0.000 0.717 77 K HN 0.410 nan 8.250 nan 0.000 0.462 78 E N 0.416 120.326 120.200 -0.483 0.000 2.097 78 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 78 E C 1.982 178.510 176.600 -0.121 0.000 1.000 78 E CA 1.747 58.004 56.400 -0.238 0.000 0.804 78 E CB -0.076 29.545 29.700 -0.132 0.000 0.740 78 E HN 0.461 nan 8.360 nan 0.000 0.454 79 Q N -0.691 119.080 119.800 -0.049 0.000 2.444 79 Q HA -0.030 4.310 4.340 -0.000 0.000 0.206 79 Q C -0.467 175.712 176.000 0.297 0.000 0.948 79 Q CA -0.204 55.674 55.803 0.124 0.000 0.946 79 Q CB 0.213 29.042 28.738 0.151 0.000 1.027 79 Q HN 0.237 nan 8.270 nan 0.000 0.513 80 W N 1.014 122.325 121.300 0.019 0.000 2.223 80 W HA 0.069 4.729 4.660 -0.000 0.000 0.334 80 W C 0.295 176.853 176.519 0.065 0.000 1.334 80 W CA -1.290 56.072 57.345 0.028 0.000 1.246 80 W CB -0.151 29.311 29.460 0.004 0.000 1.184 80 W HN -0.255 nan 8.180 nan 0.000 0.563 81 V N 4.650 124.753 119.914 0.315 0.000 2.740 81 V HA -0.006 4.114 4.120 -0.000 0.000 0.303 81 V C 0.567 176.828 176.094 0.278 0.000 1.054 81 V CA -0.395 62.063 62.300 0.264 0.000 1.106 81 V CB -0.011 31.990 31.823 0.297 0.000 0.957 81 V HN 0.305 nan 8.190 nan 0.000 0.486 82 K N 4.026 124.527 120.400 0.167 0.000 2.213 82 K HA 0.239 4.559 4.320 -0.000 0.000 0.270 82 K C 0.538 177.089 176.600 -0.082 0.000 1.002 82 K CA -0.652 55.696 56.287 0.101 0.000 0.868 82 K CB 1.147 33.692 32.500 0.076 0.000 1.093 82 K HN 0.626 nan 8.250 nan 0.000 0.454 83 Y N 3.490 123.537 120.300 -0.422 0.000 2.170 83 Y HA -0.363 4.187 4.550 -0.000 0.000 0.274 83 Y C 1.708 177.343 175.900 -0.441 0.000 1.253 83 Y CA 2.474 60.046 58.100 -0.880 0.000 1.133 83 Y CB 0.187 38.281 38.460 -0.610 0.000 0.941 83 Y HN 0.680 nan 8.280 nan 0.000 0.518 84 E N -0.431 119.586 120.200 -0.304 0.000 2.474 84 E HA -0.004 4.346 4.350 -0.000 0.000 0.195 84 E C 0.685 177.184 176.600 -0.169 0.000 1.039 84 E CA 0.610 56.839 56.400 -0.286 0.000 0.881 84 E CB -0.140 29.520 29.700 -0.067 0.000 0.970 84 E HN 0.720 nan 8.360 nan 0.000 0.486 85 E N 1.222 121.350 120.200 -0.119 0.000 2.501 85 E HA 0.049 4.399 4.350 -0.000 0.000 0.200 85 E C -0.184 176.410 176.600 -0.010 0.000 1.016 85 E CA -0.208 56.170 56.400 -0.037 0.000 0.921 85 E CB 0.446 30.153 29.700 0.010 0.000 1.034 85 E HN 0.137 nan 8.360 nan 0.000 0.468 86 D N 2.184 122.548 120.400 -0.061 0.000 2.317 86 D HA 0.019 4.659 4.640 -0.000 0.000 0.252 86 D C -0.465 175.849 176.300 0.025 0.000 1.174 86 D CA -0.099 53.921 54.000 0.033 0.000 0.866 86 D CB 0.716 41.550 40.800 0.058 0.000 1.127 86 D HN -0.250 nan 8.370 nan 0.000 0.467 87 K N 5.799 126.253 120.400 0.090 0.000 2.273 87 K HA 0.228 4.548 4.320 -0.000 0.000 0.287 87 K C -2.020 174.619 176.600 0.065 0.000 1.089 87 K CA -1.898 54.450 56.287 0.101 0.000 0.909 87 K CB 1.103 33.707 32.500 0.173 0.000 1.123 87 K HN 0.364 nan 8.250 nan 0.000 0.473 88 P HA 0.018 nan 4.420 nan 0.000 0.225 88 P C 0.336 177.598 177.300 -0.063 0.000 1.813 88 P CA -0.300 62.745 63.100 -0.090 0.000 1.013 88 P CB -0.367 31.308 31.700 -0.041 0.000 1.961 89 Y N 0.526 120.848 120.300 0.036 0.000 2.293 89 Y HA -0.084 4.466 4.550 -0.000 0.000 0.291 89 Y C 1.666 177.580 175.900 0.024 0.000 1.137 89 Y CA 0.769 58.891 58.100 0.037 0.000 1.202 89 Y CB -1.199 37.262 38.460 0.002 0.000 0.990 89 Y HN 0.057 nan 8.280 nan 0.000 0.537 90 L N 0.668 121.749 121.223 -0.235 0.000 2.249 90 L HA 0.088 4.428 4.340 -0.000 0.000 0.207 90 L C 2.379 179.272 176.870 0.038 0.000 1.090 90 L CA 1.230 56.033 54.840 -0.063 0.000 0.802 90 L CB -0.741 41.220 42.059 -0.163 0.000 0.947 90 L HN 0.364 nan 8.230 nan 0.000 0.453 91 E N -0.074 120.113 120.200 -0.023 0.000 2.147 91 E HA -0.248 4.102 4.350 -0.000 0.000 0.199 91 E C -0.652 176.004 176.600 0.094 0.000 1.005 91 E CA 1.707 58.122 56.400 0.024 0.000 0.810 91 E CB -0.636 29.061 29.700 -0.005 0.000 0.736 91 E HN 0.394 nan 8.360 nan 0.000 0.460 92 P HA -0.155 nan 4.420 nan 0.000 0.214 92 P C 0.679 178.053 177.300 0.123 0.000 1.162 92 P CA 1.350 64.522 63.100 0.121 0.000 0.879 92 P CB -0.161 31.617 31.700 0.131 0.000 0.786 93 Y N -0.811 119.502 120.300 0.022 0.000 2.114 93 Y HA -0.140 4.410 4.550 -0.000 0.000 0.284 93 Y C 2.339 178.243 175.900 0.007 0.000 1.143 93 Y CA 0.791 58.902 58.100 0.019 0.000 1.135 93 Y CB -1.651 36.831 38.460 0.036 0.000 0.980 93 Y HN -0.166 nan 8.280 nan 0.000 0.499 94 L N 0.886 122.225 121.223 0.193 0.000 2.021 94 L HA -0.269 4.071 4.340 -0.000 0.000 0.215 94 L C 2.004 178.910 176.870 0.059 0.000 1.074 94 L CA 1.920 56.813 54.840 0.088 0.000 0.760 94 L CB -0.759 41.326 42.059 0.044 0.000 0.889 94 L HN 0.127 nan 8.230 nan 0.000 0.433 95 K N -0.845 119.587 120.400 0.054 0.000 2.103 95 K HA -0.247 4.073 4.320 -0.000 0.000 0.207 95 K C 2.048 178.661 176.600 0.023 0.000 1.048 95 K CA 1.578 57.884 56.287 0.031 0.000 0.930 95 K CB -0.141 32.374 32.500 0.026 0.000 0.716 95 K HN 0.366 nan 8.250 nan 0.000 0.444 96 E N 0.972 121.185 120.200 0.022 0.000 2.028 96 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 96 E C 1.855 178.461 176.600 0.011 0.000 0.988 96 E CA 1.154 57.556 56.400 0.003 0.000 0.799 96 E CB -0.232 29.456 29.700 -0.020 0.000 0.755 96 E HN -0.024 nan 8.360 nan 0.000 0.447 97 V N 1.132 121.063 119.914 0.028 0.000 2.278 97 V HA -0.313 3.807 4.120 -0.000 0.000 0.251 97 V C 2.442 178.544 176.094 0.013 0.000 1.062 97 V CA 2.142 64.455 62.300 0.023 0.000 1.038 97 V CB -0.534 31.308 31.823 0.033 0.000 0.646 97 V HN 0.357 nan 8.190 nan 0.000 0.447 98 I N -0.879 119.701 120.570 0.016 0.000 2.315 98 I HA -0.200 3.970 4.170 -0.000 0.000 0.248 98 I C 2.732 178.857 176.117 0.014 0.000 1.117 98 I CA 1.347 62.656 61.300 0.014 0.000 1.404 98 I CB -0.454 37.556 38.000 0.016 0.000 1.071 98 I HN 0.266 nan 8.210 nan 0.000 0.419 99 R N 0.895 121.402 120.500 0.012 0.000 2.062 99 R HA -0.155 4.185 4.340 -0.000 0.000 0.231 99 R C 2.175 178.480 176.300 0.009 0.000 1.136 99 R CA 1.429 57.535 56.100 0.011 0.000 0.948 99 R CB -0.409 29.894 30.300 0.006 0.000 0.845 99 R HN 0.415 nan 8.270 nan 0.000 0.430 100 E N 0.373 120.573 120.200 -0.001 0.000 2.070 100 E HA -0.255 4.095 4.350 -0.000 0.000 0.197 100 E C 2.175 178.771 176.600 -0.006 0.000 1.004 100 E CA 1.261 57.654 56.400 -0.012 0.000 0.805 100 E CB -0.141 29.547 29.700 -0.019 0.000 0.744 100 E HN 0.223 nan 8.360 nan 0.000 0.451 101 R N 0.772 121.273 120.500 0.002 0.000 2.070 101 R HA -0.154 4.186 4.340 -0.000 0.000 0.232 101 R C 2.489 178.802 176.300 0.022 0.000 1.138 101 R CA 1.277 57.382 56.100 0.008 0.000 0.936 101 R CB -0.371 29.934 30.300 0.009 0.000 0.839 101 R HN 0.157 nan 8.270 nan 0.000 0.429 102 L N 0.704 121.943 121.223 0.026 0.000 2.129 102 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 102 L C 2.619 179.521 176.870 0.055 0.000 1.087 102 L CA 1.759 56.620 54.840 0.036 0.000 0.757 102 L CB -0.514 41.564 42.059 0.032 0.000 0.896 102 L HN 0.448 nan 8.230 nan 0.000 0.434 103 E N 0.477 120.707 120.200 0.050 0.000 2.001 103 E HA -0.243 4.107 4.350 -0.000 0.000 0.195 103 E C 2.342 179.008 176.600 0.110 0.000 1.002 103 E CA 1.260 57.706 56.400 0.078 0.000 0.819 103 E CB -0.012 29.709 29.700 0.035 0.000 0.769 103 E HN 0.320 nan 8.360 nan 0.000 0.454 104 R N 0.524 121.052 120.500 0.046 0.000 2.112 104 R HA -0.233 4.107 4.340 -0.000 0.000 0.242 104 R C 2.528 178.896 176.300 0.114 0.000 1.137 104 R CA 2.032 58.159 56.100 0.044 0.000 0.944 104 R CB -0.586 29.710 30.300 -0.007 0.000 0.857 104 R HN 0.379 nan 8.270 nan 0.000 0.435 105 E N 0.315 120.563 120.200 0.080 0.000 2.035 105 E HA -0.272 4.078 4.350 -0.000 0.000 0.204 105 E C 2.135 178.796 176.600 0.102 0.000 1.025 105 E CA 1.671 58.117 56.400 0.077 0.000 0.835 105 E CB -0.218 29.513 29.700 0.052 0.000 0.764 105 E HN 0.437 nan 8.360 nan 0.000 0.457 106 A N 1.264 124.149 122.820 0.108 0.000 1.908 106 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 106 A C 1.945 179.611 177.584 0.136 0.000 1.181 106 A CA 1.389 53.486 52.037 0.100 0.000 0.627 106 A CB -1.055 17.999 19.000 0.090 0.000 0.818 106 A HN 0.634 nan 8.150 nan 0.000 0.445 107 W N 1.446 122.747 121.300 0.000 0.000 2.374 107 W HA -0.122 4.538 4.660 -0.000 0.000 0.288 107 W C 1.125 177.644 176.519 0.000 0.000 1.218 107 W CA 1.696 59.041 57.345 0.000 0.000 1.245 107 W CB -0.431 29.029 29.460 -0.000 0.000 1.126 107 W HN 0.414 nan 8.180 nan 0.000 0.545 108 N N 0.709 119.587 118.700 0.296 0.000 2.550 108 N HA -0.097 4.643 4.740 -0.000 0.000 0.186 108 N C 1.373 176.929 175.510 0.077 0.000 1.110 108 N CA 0.881 54.048 53.050 0.195 0.000 0.912 108 N CB -0.067 38.508 38.487 0.148 0.000 0.968 108 N HN 0.370 nan 8.380 nan 0.000 0.448 109 K N 0.887 121.308 120.400 0.035 0.000 2.166 109 K HA 0.031 4.351 4.320 -0.000 0.000 0.201 109 K C 1.077 177.648 176.600 -0.048 0.000 1.052 109 K CA 0.015 56.301 56.287 -0.002 0.000 0.969 109 K CB 0.333 32.831 32.500 -0.002 0.000 0.761 109 K HN 0.054 nan 8.250 nan 0.000 0.459 110 K N 0.000 120.333 120.400 -0.111 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.175 56.287 -0.187 0.000 0.838 110 K CB 0.000 32.257 32.500 -0.405 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543