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 3l74_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 0.000 174.910 174.900 0.016 0.000 0.946 10 G CA 0.000 45.107 45.100 0.012 0.000 0.502 11 R N 0.957 121.469 120.500 0.019 0.000 4.045 11 R HA 0.072 4.412 4.340 -0.000 0.000 0.174 11 R C 1.294 177.609 176.300 0.024 0.000 1.805 11 R CA -0.315 55.801 56.100 0.027 0.000 1.368 11 R CB -0.057 30.262 30.300 0.031 0.000 1.362 11 R HN 0.338 nan 8.270 nan 0.000 0.777 12 L N 0.953 122.188 121.223 0.021 0.000 2.202 12 L HA -0.028 4.312 4.340 -0.000 0.000 0.205 12 L C 1.677 178.562 176.870 0.026 0.000 1.083 12 L CA 1.459 56.308 54.840 0.015 0.000 0.790 12 L CB -0.011 42.052 42.059 0.006 0.000 0.942 12 L HN 0.299 nan 8.230 nan 0.000 0.452 13 M N -0.529 119.093 119.600 0.037 0.000 2.084 13 M HA -0.237 4.243 4.480 -0.000 0.000 0.259 13 M C 2.021 178.359 176.300 0.064 0.000 1.072 13 M CA 1.700 57.032 55.300 0.054 0.000 1.107 13 M CB -1.770 30.867 32.600 0.061 0.000 1.299 13 M HN 0.246 nan 8.290 nan 0.000 0.413 14 D N 0.176 120.618 120.400 0.070 0.000 2.218 14 D HA -0.215 4.425 4.640 -0.000 0.000 0.194 14 D C 2.160 178.467 176.300 0.011 0.000 1.007 14 D CA 1.490 55.532 54.000 0.070 0.000 0.879 14 D CB -0.104 40.748 40.800 0.086 0.000 0.918 14 D HN 0.429 nan 8.370 nan 0.000 0.449 15 R N 0.066 120.582 120.500 0.026 0.000 2.062 15 R HA -0.047 4.293 4.340 -0.000 0.000 0.231 15 R C 2.679 179.018 176.300 0.065 0.000 1.136 15 R CA 0.806 56.920 56.100 0.024 0.000 0.948 15 R CB -0.263 30.045 30.300 0.013 0.000 0.845 15 R HN 0.235 nan 8.270 nan 0.000 0.430 16 I N 0.556 121.175 120.570 0.082 0.000 2.163 16 I HA -0.242 3.928 4.170 -0.000 0.000 0.240 16 I C 2.420 178.695 176.117 0.263 0.000 1.081 16 I CA 1.355 62.764 61.300 0.182 0.000 1.353 16 I CB -0.246 37.825 38.000 0.118 0.000 1.054 16 I HN 0.101 nan 8.210 nan 0.000 0.407 17 R N 0.613 121.195 120.500 0.136 0.000 2.159 17 R HA -0.206 4.134 4.340 -0.000 0.000 0.237 17 R C 2.238 178.467 176.300 -0.118 0.000 1.131 17 R CA 1.236 57.410 56.100 0.123 0.000 0.982 17 R CB -0.244 30.151 30.300 0.159 0.000 0.868 17 R HN 0.319 nan 8.270 nan 0.000 0.453 18 K N -0.210 119.967 120.400 -0.372 0.000 2.186 18 K HA -0.153 4.167 4.320 -0.000 0.000 0.202 18 K C 1.786 178.290 176.600 -0.160 0.000 1.052 18 K CA 0.845 56.694 56.287 -0.730 0.000 0.965 18 K CB -0.084 32.047 32.500 -0.616 0.000 0.746 18 K HN 0.196 nan 8.250 nan 0.000 0.457 19 W N 0.548 121.783 121.300 -0.108 0.000 2.379 19 W HA -0.230 4.430 4.660 -0.000 0.000 0.307 19 W C 1.751 178.285 176.519 0.025 0.000 1.200 19 W CA 1.532 58.866 57.345 -0.019 0.000 1.297 19 W CB -0.642 28.824 29.460 0.009 0.000 1.140 19 W HN 0.121 nan 8.180 nan 0.000 0.507 20 Y N 0.049 120.208 120.300 -0.234 0.000 2.097 20 Y HA -0.346 4.204 4.550 -0.000 0.000 0.282 20 Y C 2.636 178.325 175.900 -0.351 0.000 1.152 20 Y CA 2.649 60.457 58.100 -0.486 0.000 1.136 20 Y CB -1.626 36.808 38.460 -0.044 0.000 0.975 20 Y HN 0.188 nan 8.280 nan 0.000 0.498 21 Y N 1.209 121.401 120.300 -0.180 0.000 2.069 21 Y HA -0.399 4.151 4.550 -0.000 0.000 0.278 21 Y C 2.375 177.996 175.900 -0.464 0.000 1.175 21 Y CA 2.433 60.400 58.100 -0.222 0.000 1.134 21 Y CB -0.690 37.798 38.460 0.047 0.000 0.965 21 Y HN 0.214 nan 8.280 nan 0.000 0.498 22 N N 0.088 118.703 118.700 -0.142 0.000 2.188 22 N HA -0.154 4.586 4.740 -0.000 0.000 0.184 22 N C 1.928 177.160 175.510 -0.463 0.000 1.018 22 N CA 1.205 54.124 53.050 -0.219 0.000 0.858 22 N CB -0.458 37.984 38.487 -0.074 0.000 0.989 22 N HN 0.534 nan 8.380 nan 0.000 0.426 23 A N 1.340 123.740 122.820 -0.699 0.000 1.898 23 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 23 A C 2.429 179.600 177.584 -0.689 0.000 1.181 23 A CA 1.690 53.269 52.037 -0.763 0.000 0.620 23 A CB -0.762 17.501 19.000 -1.229 0.000 0.819 23 A HN 0.297 nan 8.150 nan 0.000 0.442 24 A N -1.504 120.798 122.820 -0.864 0.000 1.859 24 A HA 0.184 4.504 4.320 -0.000 0.000 0.217 24 A C 2.402 179.671 177.584 -0.526 0.000 1.198 24 A CA 2.491 54.110 52.037 -0.696 0.000 0.629 24 A CB -1.328 17.254 19.000 -0.697 0.000 0.830 24 A HN 2.062 nan 8.150 nan 0.000 0.446 25 G N -2.262 106.109 108.800 -0.715 0.000 2.176 25 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.253 25 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.253 25 G C 0.660 175.297 174.900 -0.438 0.000 0.979 25 G CA 0.884 45.636 45.100 -0.579 0.000 0.641 25 G HN 1.252 nan 8.290 nan 0.000 0.530 26 F N 1.983 121.769 119.950 -0.273 0.000 2.365 26 F HA 0.023 4.550 4.527 -0.000 0.000 0.300 26 F C 1.978 177.708 175.800 -0.118 0.000 1.090 26 F CA 0.956 58.879 58.000 -0.129 0.000 1.408 26 F CB -0.771 38.133 39.000 -0.160 0.000 1.060 26 F HN 0.268 nan 8.300 nan 0.000 0.534 27 N N 1.846 120.297 118.700 -0.415 0.000 2.520 27 N HA -0.179 4.561 4.740 -0.000 0.000 0.185 27 N C 1.094 176.445 175.510 -0.265 0.000 1.068 27 N CA 0.982 53.923 53.050 -0.182 0.000 0.911 27 N CB -0.600 37.768 38.487 -0.198 0.000 0.961 27 N HN 0.449 nan 8.380 nan 0.000 0.446 28 K N -0.605 119.441 120.400 -0.589 0.000 2.365 28 K HA -0.029 4.291 4.320 -0.000 0.000 0.199 28 K C 0.614 176.834 176.600 -0.633 0.000 1.045 28 K CA 0.745 56.370 56.287 -1.103 0.000 0.962 28 K CB -0.090 31.640 32.500 -1.284 0.000 0.759 28 K HN 0.265 nan 8.250 nan 0.000 0.469 29 Y N -0.452 119.713 120.300 -0.225 0.000 2.457 29 Y HA 0.147 4.697 4.550 -0.000 0.000 0.263 29 Y C 1.388 177.264 175.900 -0.038 0.000 1.164 29 Y CA 0.276 58.313 58.100 -0.105 0.000 1.274 29 Y CB 1.080 39.486 38.460 -0.089 0.000 1.097 29 Y HN 0.191 nan 8.280 nan 0.000 0.523 30 G N 0.562 109.435 108.800 0.121 0.000 2.141 30 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.242 30 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.242 30 G C -0.145 174.847 174.900 0.154 0.000 0.982 30 G CA -0.168 45.016 45.100 0.140 0.000 0.662 30 G HN 0.209 nan 8.290 nan 0.000 0.527 31 L N 1.203 122.541 121.223 0.192 0.000 2.334 31 L HA 0.610 4.950 4.340 -0.000 0.000 0.277 31 L C 1.208 178.249 176.870 0.284 0.000 1.075 31 L CA -1.004 53.943 54.840 0.179 0.000 0.804 31 L CB 0.937 43.065 42.059 0.114 0.000 1.174 31 L HN 0.046 nan 8.230 nan 0.000 0.438 32 M N 1.779 121.506 119.600 0.212 0.000 2.197 32 M HA 0.208 4.688 4.480 -0.000 0.000 0.305 32 M C 1.267 177.584 176.300 0.028 0.000 1.162 32 M CA -0.000 55.461 55.300 0.269 0.000 1.099 32 M CB 0.789 33.574 32.600 0.309 0.000 1.430 32 M HN 0.617 nan 8.290 nan 0.000 0.481 33 R N 0.698 121.235 120.500 0.061 0.000 2.083 33 R HA -0.190 4.150 4.340 -0.000 0.000 0.237 33 R C 0.952 177.050 176.300 -0.337 0.000 1.137 33 R CA 2.273 58.155 56.100 -0.364 0.000 0.951 33 R CB -0.062 30.283 30.300 0.074 0.000 0.851 33 R HN 0.627 nan 8.270 nan 0.000 0.434 34 D N 0.599 120.882 120.400 -0.195 0.000 2.221 34 D HA -0.133 4.507 4.640 -0.000 0.000 0.204 34 D C 1.245 177.455 176.300 -0.151 0.000 0.982 34 D CA 1.111 54.936 54.000 -0.292 0.000 0.857 34 D CB -0.320 40.038 40.800 -0.738 0.000 0.934 34 D HN 0.292 nan 8.370 nan 0.000 0.475 35 D N -0.790 119.601 120.400 -0.016 0.000 2.264 35 D HA -0.091 4.549 4.640 -0.000 0.000 0.208 35 D C 1.955 178.188 176.300 -0.113 0.000 0.966 35 D CA 1.195 55.205 54.000 0.016 0.000 0.864 35 D CB -0.318 40.497 40.800 0.025 0.000 0.933 35 D HN 0.354 nan 8.370 nan 0.000 0.499 36 T N -2.111 112.300 114.554 -0.237 0.000 3.107 36 T HA 0.144 4.494 4.350 -0.000 0.000 0.249 36 T C 1.080 175.689 174.700 -0.153 0.000 1.096 36 T CA -0.299 61.654 62.100 -0.245 0.000 1.012 36 T CB -0.118 68.488 68.868 -0.436 0.000 0.977 36 T HN -0.019 nan 8.240 nan 0.000 0.527 37 L N 2.442 123.588 121.223 -0.127 0.000 2.490 37 L HA 0.203 4.543 4.340 -0.000 0.000 0.274 37 L C 0.482 177.354 176.870 0.004 0.000 1.201 37 L CA -0.826 53.978 54.840 -0.059 0.000 0.869 37 L CB 0.118 42.132 42.059 -0.076 0.000 1.123 37 L HN 0.321 nan 8.230 nan 0.000 0.484 38 Y N 3.240 123.500 120.300 -0.066 0.000 2.526 38 Y HA -0.018 4.532 4.550 -0.000 0.000 0.330 38 Y C 0.461 176.339 175.900 -0.038 0.000 1.156 38 Y CA -0.570 57.500 58.100 -0.050 0.000 1.419 38 Y CB 0.280 38.716 38.460 -0.039 0.000 1.250 38 Y HN 0.501 nan 8.280 nan 0.000 0.540 39 E N 6.052 125.908 120.200 -0.573 0.000 1.842 39 E HA 0.008 4.358 4.350 -0.000 0.000 0.278 39 E C -0.372 175.771 176.600 -0.761 0.000 1.171 39 E CA -0.283 55.804 56.400 -0.521 0.000 1.127 39 E CB -0.312 29.210 29.700 -0.295 0.000 1.100 39 E HN 0.657 nan 8.360 nan 0.000 0.456 40 D N 0.602 120.627 120.400 -0.624 0.000 2.425 40 D HA -0.008 4.632 4.640 -0.000 0.000 0.274 40 D C 0.670 176.854 176.300 -0.193 0.000 1.242 40 D CA -0.438 53.325 54.000 -0.396 0.000 1.060 40 D CB 0.501 41.227 40.800 -0.124 0.000 1.112 40 D HN -0.113 nan 8.370 nan 0.000 0.561 41 D N -0.751 119.593 120.400 -0.094 0.000 2.092 41 D HA -0.139 4.501 4.640 -0.000 0.000 0.193 41 D C 1.478 177.750 176.300 -0.047 0.000 0.994 41 D CA 1.175 55.141 54.000 -0.057 0.000 0.828 41 D CB -0.347 40.438 40.800 -0.025 0.000 0.963 41 D HN 0.378 nan 8.370 nan 0.000 0.450 42 D N 0.117 120.496 120.400 -0.034 0.000 2.116 42 D HA -0.119 4.521 4.640 -0.000 0.000 0.193 42 D C 2.310 178.595 176.300 -0.026 0.000 0.998 42 D CA 0.611 54.600 54.000 -0.019 0.000 0.836 42 D CB -0.370 40.425 40.800 -0.007 0.000 0.951 42 D HN 0.082 nan 8.370 nan 0.000 0.449 43 V N 1.210 121.092 119.914 -0.053 0.000 2.343 43 V HA -0.226 3.894 4.120 -0.000 0.000 0.247 43 V C 2.369 178.434 176.094 -0.049 0.000 1.051 43 V CA 1.485 63.751 62.300 -0.057 0.000 1.036 43 V CB -0.389 31.374 31.823 -0.099 0.000 0.654 43 V HN 0.184 nan 8.190 nan 0.000 0.451 44 K N -0.048 120.311 120.400 -0.069 0.000 2.032 44 K HA -0.273 4.047 4.320 -0.000 0.000 0.209 44 K C 2.235 178.823 176.600 -0.021 0.000 1.048 44 K CA 1.908 58.166 56.287 -0.048 0.000 0.927 44 K CB -0.218 32.245 32.500 -0.062 0.000 0.712 44 K HN 0.427 nan 8.250 nan 0.000 0.441 45 E N 1.213 121.401 120.200 -0.019 0.000 2.051 45 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 45 E C 1.791 178.395 176.600 0.006 0.000 0.991 45 E CA 1.708 58.105 56.400 -0.006 0.000 0.799 45 E CB -0.281 29.419 29.700 -0.001 0.000 0.748 45 E HN 0.257 nan 8.360 nan 0.000 0.449 46 A N 0.713 123.543 122.820 0.017 0.000 1.883 46 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 46 A C 2.416 179.986 177.584 -0.023 0.000 1.186 46 A CA 1.707 53.767 52.037 0.037 0.000 0.624 46 A CB -0.946 18.088 19.000 0.057 0.000 0.822 46 A HN 0.368 nan 8.150 nan 0.000 0.444 47 L N -0.778 120.445 121.223 0.001 0.000 2.079 47 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 47 L C 2.440 179.323 176.870 0.022 0.000 1.081 47 L CA 1.802 56.671 54.840 0.048 0.000 0.752 47 L CB -0.417 41.706 42.059 0.106 0.000 0.896 47 L HN 0.378 nan 8.230 nan 0.000 0.433 48 K N -0.190 120.195 120.400 -0.024 0.000 2.362 48 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 48 K C 1.947 178.485 176.600 -0.102 0.000 1.046 48 K CA 0.808 57.044 56.287 -0.085 0.000 0.952 48 K CB -0.022 32.442 32.500 -0.060 0.000 0.753 48 K HN 0.356 nan 8.250 nan 0.000 0.466 49 R N 0.440 120.887 120.500 -0.088 0.000 2.280 49 R HA 0.156 4.496 4.340 -0.000 0.000 0.195 49 R C 0.394 176.558 176.300 -0.227 0.000 0.935 49 R CA -0.078 55.982 56.100 -0.066 0.000 1.033 49 R CB 0.022 30.382 30.300 0.100 0.000 0.964 49 R HN 0.079 nan 8.270 nan 0.000 0.489 50 L N 2.853 123.866 121.223 -0.349 0.000 2.485 50 L HA 0.104 4.444 4.340 -0.000 0.000 0.275 50 L C -1.981 174.810 176.870 -0.131 0.000 1.207 50 L CA -1.681 52.938 54.840 -0.368 0.000 0.855 50 L CB 0.189 42.166 42.059 -0.137 0.000 1.114 50 L HN -0.240 nan 8.230 nan 0.000 0.485 51 P HA 0.002 nan 4.420 nan 0.000 0.269 51 P C 0.362 177.668 177.300 0.010 0.000 1.209 51 P CA -0.201 62.901 63.100 0.004 0.000 0.776 51 P CB 0.748 32.478 31.700 0.051 0.000 0.876 52 E N 2.747 122.946 120.200 -0.002 0.000 2.095 52 E HA -0.337 4.013 4.350 -0.000 0.000 0.212 52 E C 1.402 178.039 176.600 0.062 0.000 1.044 52 E CA 2.530 58.940 56.400 0.016 0.000 0.857 52 E CB -0.506 29.192 29.700 -0.003 0.000 0.764 52 E HN 0.589 nan 8.360 nan 0.000 0.462 53 D N 0.350 120.768 120.400 0.030 0.000 2.104 53 D HA -0.227 4.413 4.640 -0.000 0.000 0.194 53 D C 2.269 178.567 176.300 -0.003 0.000 0.994 53 D CA 1.375 55.384 54.000 0.015 0.000 0.830 53 D CB -0.761 40.041 40.800 0.004 0.000 0.959 53 D HN 0.383 nan 8.370 nan 0.000 0.452 54 L N -0.812 120.403 121.223 -0.013 0.000 2.079 54 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 54 L C 2.737 179.531 176.870 -0.126 0.000 1.081 54 L CA 1.243 56.027 54.840 -0.093 0.000 0.752 54 L CB -0.549 41.472 42.059 -0.064 0.000 0.896 54 L HN 0.041 nan 8.230 nan 0.000 0.433 55 Y N 1.185 121.402 120.300 -0.138 0.000 2.133 55 Y HA -0.213 4.337 4.550 0.000 0.000 0.287 55 Y C 2.591 178.440 175.900 -0.085 0.000 1.134 55 Y CA 1.656 59.687 58.100 -0.116 0.000 1.133 55 Y CB -0.169 38.241 38.460 -0.084 0.000 0.987 55 Y HN 0.191 nan 8.280 nan 0.000 0.502 56 N N 0.588 119.339 118.700 0.086 0.000 2.205 56 N HA -0.185 4.555 4.740 -0.000 0.000 0.186 56 N C 1.661 177.149 175.510 -0.037 0.000 1.015 56 N CA 1.720 54.784 53.050 0.023 0.000 0.862 56 N CB -0.300 38.222 38.487 0.059 0.000 0.986 56 N HN 0.574 nan 8.380 nan 0.000 0.429 57 E N 0.639 120.801 120.200 -0.062 0.000 2.072 57 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 57 E C 2.102 178.654 176.600 -0.079 0.000 0.985 57 E CA 0.552 56.925 56.400 -0.045 0.000 0.801 57 E CB 0.019 29.669 29.700 -0.083 0.000 0.750 57 E HN 0.248 nan 8.360 nan 0.000 0.452 58 R N 0.377 120.737 120.500 -0.233 0.000 2.091 58 R HA -0.199 4.141 4.340 -0.000 0.000 0.238 58 R C 2.253 178.435 176.300 -0.198 0.000 1.136 58 R CA 1.606 57.545 56.100 -0.269 0.000 0.959 58 R CB -0.153 29.920 30.300 -0.378 0.000 0.856 58 R HN 0.145 nan 8.270 nan 0.000 0.437 59 M N -0.080 119.376 119.600 -0.240 0.000 2.086 59 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 59 M C 1.806 178.071 176.300 -0.058 0.000 1.067 59 M CA 1.644 56.833 55.300 -0.186 0.000 1.116 59 M CB -0.485 31.999 32.600 -0.193 0.000 1.348 59 M HN 0.242 nan 8.290 nan 0.000 0.407 60 F N 0.483 120.365 119.950 -0.114 0.000 2.134 60 F HA -0.163 4.364 4.527 -0.000 0.000 0.299 60 F C 2.195 177.965 175.800 -0.050 0.000 1.097 60 F CA 1.776 59.736 58.000 -0.067 0.000 1.264 60 F CB -0.431 38.539 39.000 -0.051 0.000 1.001 60 F HN 0.070 nan 8.300 nan 0.000 0.479 61 R N 0.202 120.618 120.500 -0.141 0.000 2.091 61 R HA -0.170 4.170 4.340 -0.000 0.000 0.238 61 R C 2.338 178.511 176.300 -0.212 0.000 1.136 61 R CA 2.011 57.999 56.100 -0.187 0.000 0.959 61 R CB -0.624 29.652 30.300 -0.040 0.000 0.856 61 R HN 0.380 nan 8.270 nan 0.000 0.437 62 I N 0.633 121.099 120.570 -0.173 0.000 2.233 62 I HA -0.265 3.905 4.170 -0.000 0.000 0.243 62 I C 2.639 178.648 176.117 -0.180 0.000 1.093 62 I CA 1.151 62.356 61.300 -0.157 0.000 1.380 62 I CB -0.269 37.650 38.000 -0.135 0.000 1.067 62 I HN 0.147 nan 8.210 nan 0.000 0.413 63 K N 1.056 121.337 120.400 -0.197 0.000 2.063 63 K HA -0.237 4.083 4.320 -0.000 0.000 0.208 63 K C 2.444 178.909 176.600 -0.225 0.000 1.048 63 K CA 1.382 57.563 56.287 -0.176 0.000 0.928 63 K CB -0.123 32.299 32.500 -0.130 0.000 0.713 63 K HN 0.086 nan 8.250 nan 0.000 0.442 64 R N 0.249 120.512 120.500 -0.395 0.000 2.091 64 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 64 R C 2.074 178.271 176.300 -0.172 0.000 1.136 64 R CA 1.532 57.400 56.100 -0.386 0.000 0.959 64 R CB -0.337 29.549 30.300 -0.690 0.000 0.856 64 R HN 0.329 nan 8.270 nan 0.000 0.437 65 A N 0.820 123.557 122.820 -0.139 0.000 1.930 65 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 65 A C 2.279 179.813 177.584 -0.083 0.000 1.175 65 A CA 0.866 52.882 52.037 -0.036 0.000 0.627 65 A CB -0.374 18.568 19.000 -0.096 0.000 0.815 65 A HN 0.302 nan 8.150 nan 0.000 0.443 66 L N -0.740 120.406 121.223 -0.128 0.000 2.141 66 L HA -0.172 4.168 4.340 -0.000 0.000 0.209 66 L C 2.289 179.106 176.870 -0.088 0.000 1.094 66 L CA 1.735 56.501 54.840 -0.123 0.000 0.763 66 L CB -0.481 41.510 42.059 -0.113 0.000 0.908 66 L HN 0.502 nan 8.230 nan 0.000 0.437 67 D N 0.016 120.371 120.400 -0.075 0.000 2.178 67 D HA -0.162 4.478 4.640 -0.000 0.000 0.202 67 D C 2.313 178.596 176.300 -0.027 0.000 0.974 67 D CA 0.858 54.826 54.000 -0.054 0.000 0.841 67 D CB 0.151 40.919 40.800 -0.053 0.000 0.953 67 D HN 0.183 nan 8.370 nan 0.000 0.478 68 L N -0.317 120.915 121.223 0.015 0.000 2.027 68 L HA -0.111 4.229 4.340 -0.000 0.000 0.206 68 L C 2.572 179.496 176.870 0.090 0.000 1.074 68 L CA 1.045 55.933 54.840 0.079 0.000 0.745 68 L CB -0.615 41.558 42.059 0.191 0.000 0.898 68 L HN 0.091 nan 8.230 nan 0.000 0.433 69 S N 0.404 116.154 115.700 0.083 0.000 2.383 69 S HA -0.194 4.276 4.470 -0.000 0.000 0.229 69 S C 1.930 176.393 174.600 -0.228 0.000 1.030 69 S CA 1.857 60.044 58.200 -0.022 0.000 1.002 69 S CB -0.271 62.843 63.200 -0.143 0.000 0.829 69 S HN 0.392 nan 8.310 nan 0.000 0.467 70 L N 0.491 121.597 121.223 -0.196 0.000 2.109 70 L HA 0.207 4.547 4.340 -0.000 0.000 0.207 70 L C 1.946 178.644 176.870 -0.287 0.000 1.086 70 L CA 1.768 56.456 54.840 -0.252 0.000 0.760 70 L CB -0.810 41.173 42.059 -0.127 0.000 0.910 70 L HN 0.031 nan 8.230 nan 0.000 0.437 71 K N -1.628 118.688 120.400 -0.140 0.000 2.365 71 K HA -0.060 4.260 4.320 -0.000 0.000 0.199 71 K C -0.031 176.596 176.600 0.045 0.000 1.045 71 K CA 0.748 57.013 56.287 -0.036 0.000 0.962 71 K CB -0.211 32.290 32.500 0.002 0.000 0.759 71 K HN 0.426 nan 8.250 nan 0.000 0.469 72 H N -0.117 118.976 119.070 0.039 0.000 2.903 72 H HA -0.142 4.414 4.556 -0.000 0.000 0.285 72 H C -0.474 174.864 175.328 0.016 0.000 1.231 72 H CA 0.676 56.746 56.048 0.035 0.000 1.135 72 H CB -1.082 28.693 29.762 0.021 0.000 1.328 72 H HN 0.190 nan 8.280 nan 0.000 0.388 73 R N 0.086 120.636 120.500 0.083 0.000 2.939 73 R HA 0.779 5.119 4.340 -0.000 0.000 0.254 73 R C 1.128 177.381 176.300 -0.078 0.000 1.123 73 R CA -0.630 55.483 56.100 0.022 0.000 1.020 73 R CB 2.122 32.437 30.300 0.024 0.000 1.206 73 R HN 0.251 nan 8.270 nan 0.000 0.491 74 I N -2.537 117.958 120.570 -0.125 0.000 3.322 74 I HA 0.507 4.677 4.170 -0.000 0.000 0.313 74 I C -0.480 175.591 176.117 -0.076 0.000 1.129 74 I CA -1.332 59.788 61.300 -0.301 0.000 0.963 74 I CB 1.299 39.019 38.000 -0.466 0.000 1.273 74 I HN 0.186 nan 8.210 nan 0.000 0.473 75 L N 1.285 122.490 121.223 -0.029 0.000 2.439 75 L HA 0.438 4.778 4.340 -0.000 0.000 0.261 75 L C -2.220 174.870 176.870 0.366 0.000 1.153 75 L CA -1.522 53.419 54.840 0.167 0.000 0.808 75 L CB 0.447 42.630 42.059 0.206 0.000 1.126 75 L HN 0.338 nan 8.230 nan 0.000 0.460 76 P HA -0.014 nan 4.420 nan 0.000 0.268 76 P C 0.145 177.345 177.300 -0.168 0.000 1.204 76 P CA -0.145 62.987 63.100 0.053 0.000 0.768 76 P CB 0.513 32.213 31.700 0.000 0.000 0.842 77 K N 2.856 122.898 120.400 -0.597 0.000 2.242 77 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 77 K C 0.687 176.719 176.600 -0.947 0.000 1.045 77 K CA 1.900 57.213 56.287 -1.623 0.000 0.930 77 K CB 0.021 31.802 32.500 -1.198 0.000 0.726 77 K HN 0.408 nan 8.250 nan 0.000 0.462 78 E N 0.111 120.056 120.200 -0.425 0.000 2.358 78 E HA -0.103 4.247 4.350 -0.000 0.000 0.195 78 E C 1.393 177.945 176.600 -0.081 0.000 1.010 78 E CA 0.778 57.053 56.400 -0.208 0.000 0.856 78 E CB 0.144 29.771 29.700 -0.123 0.000 0.795 78 E HN 0.449 nan 8.360 nan 0.000 0.504 79 Q N -0.614 119.175 119.800 -0.018 0.000 2.319 79 Q HA 0.039 4.379 4.340 -0.000 0.000 0.209 79 Q C -0.284 175.886 176.000 0.283 0.000 0.884 79 Q CA -0.290 55.592 55.803 0.130 0.000 0.938 79 Q CB 0.280 29.107 28.738 0.147 0.000 1.098 79 Q HN 0.238 nan 8.270 nan 0.000 0.517 80 W N 1.995 123.309 121.300 0.024 0.000 2.223 80 W HA 0.057 4.717 4.660 -0.000 0.000 0.334 80 W C 0.460 177.027 176.519 0.080 0.000 1.334 80 W CA -1.184 56.182 57.345 0.036 0.000 1.246 80 W CB -0.077 29.390 29.460 0.011 0.000 1.184 80 W HN -0.238 nan 8.180 nan 0.000 0.563 81 V N 4.161 124.274 119.914 0.333 0.000 2.843 81 V HA 0.007 4.127 4.120 -0.000 0.000 0.305 81 V C 0.542 176.828 176.094 0.320 0.000 1.065 81 V CA -0.517 61.958 62.300 0.292 0.000 1.116 81 V CB 0.105 32.126 31.823 0.330 0.000 0.968 81 V HN 0.310 nan 8.190 nan 0.000 0.487 82 K N 2.602 123.121 120.400 0.198 0.000 2.156 82 K HA 0.246 4.566 4.320 -0.000 0.000 0.271 82 K C 0.539 177.096 176.600 -0.071 0.000 0.995 82 K CA -0.584 55.777 56.287 0.122 0.000 0.890 82 K CB 1.034 33.581 32.500 0.078 0.000 1.073 82 K HN 0.638 nan 8.250 nan 0.000 0.454 83 Y N 3.545 123.591 120.300 -0.423 0.000 2.096 83 Y HA -0.353 4.197 4.550 -0.000 0.000 0.276 83 Y C 1.719 177.360 175.900 -0.431 0.000 1.209 83 Y CA 2.334 59.877 58.100 -0.929 0.000 1.137 83 Y CB 0.157 38.239 38.460 -0.630 0.000 0.956 83 Y HN 0.676 nan 8.280 nan 0.000 0.506 84 E N -0.024 119.947 120.200 -0.382 0.000 2.502 84 E HA -0.093 4.257 4.350 -0.000 0.000 0.194 84 E C 0.824 177.303 176.600 -0.201 0.000 1.062 84 E CA 1.022 57.212 56.400 -0.350 0.000 0.867 84 E CB -0.302 29.328 29.700 -0.117 0.000 0.888 84 E HN 0.746 nan 8.360 nan 0.000 0.510 85 E N 1.095 121.214 120.200 -0.135 0.000 2.501 85 E HA 0.036 4.386 4.350 -0.000 0.000 0.201 85 E C -0.034 176.568 176.600 0.004 0.000 1.016 85 E CA -0.274 56.103 56.400 -0.038 0.000 0.920 85 E CB 0.419 30.128 29.700 0.017 0.000 1.023 85 E HN 0.142 nan 8.360 nan 0.000 0.474 86 D N 2.234 122.610 120.400 -0.040 0.000 2.390 86 D HA 0.001 4.641 4.640 -0.000 0.000 0.249 86 D C -0.448 175.899 176.300 0.078 0.000 1.144 86 D CA 0.214 54.270 54.000 0.094 0.000 0.880 86 D CB 0.730 41.629 40.800 0.165 0.000 1.182 86 D HN -0.237 nan 8.370 nan 0.000 0.451 87 K N 5.547 126.038 120.400 0.152 0.000 2.253 87 K HA 0.258 4.578 4.320 -0.000 0.000 0.277 87 K C -1.996 174.707 176.600 0.172 0.000 1.053 87 K CA -1.899 54.485 56.287 0.162 0.000 0.892 87 K CB 1.557 34.181 32.500 0.206 0.000 1.102 87 K HN 0.357 nan 8.250 nan 0.000 0.469 88 P HA 0.032 nan 4.420 nan 0.000 0.214 88 P C 0.464 177.751 177.300 -0.022 0.000 1.807 88 P CA -0.314 62.776 63.100 -0.017 0.000 0.921 88 P CB -0.445 31.254 31.700 -0.002 0.000 1.835 89 Y N -0.549 119.799 120.300 0.080 0.000 2.315 89 Y HA -0.116 4.434 4.550 -0.000 0.000 0.288 89 Y C 1.527 177.532 175.900 0.176 0.000 1.154 89 Y CA 0.912 59.081 58.100 0.114 0.000 1.229 89 Y CB -1.055 37.452 38.460 0.077 0.000 0.980 89 Y HN 0.042 nan 8.280 nan 0.000 0.540 90 L N 0.333 121.286 121.223 -0.450 0.000 2.470 90 L HA 0.154 4.494 4.340 -0.000 0.000 0.219 90 L C 2.301 179.186 176.870 0.025 0.000 1.071 90 L CA 0.982 55.743 54.840 -0.131 0.000 0.850 90 L CB -0.618 41.219 42.059 -0.370 0.000 1.040 90 L HN 0.307 nan 8.230 nan 0.000 0.475 91 E N 0.109 120.267 120.200 -0.070 0.000 2.136 91 E HA -0.258 4.092 4.350 -0.000 0.000 0.202 91 E C -0.720 175.891 176.600 0.019 0.000 1.019 91 E CA 1.962 58.348 56.400 -0.023 0.000 0.819 91 E CB -0.610 29.068 29.700 -0.036 0.000 0.739 91 E HN 0.392 nan 8.360 nan 0.000 0.458 92 P HA -0.139 nan 4.420 nan 0.000 0.215 92 P C 0.594 177.847 177.300 -0.078 0.000 1.157 92 P CA 1.293 64.357 63.100 -0.059 0.000 0.863 92 P CB -0.132 31.486 31.700 -0.136 0.000 0.787 93 Y N -0.768 119.532 120.300 -0.000 0.000 2.089 93 Y HA -0.156 4.394 4.550 -0.000 0.000 0.282 93 Y C 2.319 178.215 175.900 -0.006 0.000 1.139 93 Y CA 0.856 58.960 58.100 0.006 0.000 1.123 93 Y CB -1.488 36.987 38.460 0.024 0.000 0.980 93 Y HN -0.161 nan 8.280 nan 0.000 0.493 94 L N 0.871 122.193 121.223 0.164 0.000 2.081 94 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 94 L C 1.909 178.803 176.870 0.040 0.000 1.080 94 L CA 1.877 56.760 54.840 0.072 0.000 0.754 94 L CB -0.692 41.384 42.059 0.029 0.000 0.893 94 L HN 0.118 nan 8.230 nan 0.000 0.433 95 K N -0.831 119.585 120.400 0.026 0.000 2.097 95 K HA -0.206 4.114 4.320 -0.000 0.000 0.205 95 K C 2.039 178.642 176.600 0.005 0.000 1.050 95 K CA 1.317 57.609 56.287 0.008 0.000 0.938 95 K CB -0.109 32.388 32.500 -0.005 0.000 0.718 95 K HN 0.308 nan 8.250 nan 0.000 0.442 96 E N 1.116 121.316 120.200 0.001 0.000 2.051 96 E HA -0.140 4.210 4.350 -0.000 0.000 0.192 96 E C 1.796 178.403 176.600 0.012 0.000 0.991 96 E CA 1.124 57.521 56.400 -0.005 0.000 0.799 96 E CB -0.223 29.465 29.700 -0.021 0.000 0.748 96 E HN -0.023 nan 8.360 nan 0.000 0.449 97 V N 0.964 120.897 119.914 0.030 0.000 2.287 97 V HA -0.288 3.832 4.120 -0.000 0.000 0.248 97 V C 2.454 178.558 176.094 0.017 0.000 1.053 97 V CA 2.084 64.401 62.300 0.028 0.000 1.027 97 V CB -0.488 31.359 31.823 0.040 0.000 0.646 97 V HN 0.345 nan 8.190 nan 0.000 0.447 98 I N -0.523 120.057 120.570 0.017 0.000 2.315 98 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 98 I C 2.732 178.858 176.117 0.014 0.000 1.117 98 I CA 1.659 62.968 61.300 0.014 0.000 1.404 98 I CB -0.546 37.462 38.000 0.014 0.000 1.071 98 I HN 0.266 nan 8.210 nan 0.000 0.419 99 R N 1.561 122.068 120.500 0.012 0.000 2.083 99 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 99 R C 2.083 178.391 176.300 0.012 0.000 1.137 99 R CA 1.910 58.017 56.100 0.012 0.000 0.951 99 R CB -0.193 30.110 30.300 0.006 0.000 0.851 99 R HN 0.401 nan 8.270 nan 0.000 0.434 100 E N -0.068 120.135 120.200 0.005 0.000 2.058 100 E HA -0.238 4.112 4.350 -0.000 0.000 0.194 100 E C 2.259 178.861 176.600 0.002 0.000 0.997 100 E CA 1.226 57.624 56.400 -0.003 0.000 0.801 100 E CB -0.181 29.514 29.700 -0.009 0.000 0.746 100 E HN 0.307 nan 8.360 nan 0.000 0.450 101 R N 0.775 121.279 120.500 0.008 0.000 2.083 101 R HA -0.150 4.190 4.340 -0.000 0.000 0.237 101 R C 2.447 178.762 176.300 0.026 0.000 1.137 101 R CA 1.160 57.268 56.100 0.013 0.000 0.951 101 R CB -0.257 30.051 30.300 0.013 0.000 0.851 101 R HN 0.177 nan 8.270 nan 0.000 0.434 102 L N 0.358 121.598 121.223 0.028 0.000 2.079 102 L HA -0.197 4.143 4.340 -0.000 0.000 0.210 102 L C 2.622 179.528 176.870 0.059 0.000 1.081 102 L CA 1.646 56.510 54.840 0.039 0.000 0.752 102 L CB -0.613 41.466 42.059 0.034 0.000 0.896 102 L HN 0.412 nan 8.230 nan 0.000 0.433 103 E N 0.623 120.857 120.200 0.055 0.000 2.051 103 E HA -0.240 4.110 4.350 -0.000 0.000 0.192 103 E C 2.361 179.032 176.600 0.118 0.000 0.991 103 E CA 1.193 57.644 56.400 0.086 0.000 0.799 103 E CB 0.084 29.811 29.700 0.045 0.000 0.748 103 E HN 0.391 nan 8.360 nan 0.000 0.449 104 R N 0.372 120.907 120.500 0.058 0.000 2.070 104 R HA -0.147 4.193 4.340 -0.000 0.000 0.233 104 R C 2.483 178.859 176.300 0.127 0.000 1.137 104 R CA 1.743 57.878 56.100 0.060 0.000 0.945 104 R CB -0.352 29.952 30.300 0.008 0.000 0.845 104 R HN 0.300 nan 8.270 nan 0.000 0.430 105 E N 0.579 120.832 120.200 0.090 0.000 2.049 105 E HA -0.238 4.112 4.350 -0.000 0.000 0.198 105 E C 2.102 178.765 176.600 0.105 0.000 1.007 105 E CA 1.503 57.953 56.400 0.083 0.000 0.809 105 E CB -0.184 29.550 29.700 0.056 0.000 0.749 105 E HN 0.382 nan 8.360 nan 0.000 0.450 106 A N 1.370 124.258 122.820 0.113 0.000 1.883 106 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 106 A C 1.957 179.622 177.584 0.135 0.000 1.186 106 A CA 1.310 53.408 52.037 0.102 0.000 0.624 106 A CB -1.044 18.016 19.000 0.100 0.000 0.822 106 A HN 0.575 nan 8.150 nan 0.000 0.444 107 W N 1.281 122.582 121.300 0.002 0.000 2.363 107 W HA -0.119 4.541 4.660 -0.000 0.000 0.296 107 W C 1.047 177.567 176.519 0.002 0.000 1.212 107 W CA 1.740 59.086 57.345 0.001 0.000 1.260 107 W CB -0.372 29.089 29.460 0.001 0.000 1.131 107 W HN 0.391 nan 8.180 nan 0.000 0.530 108 N N 0.539 119.411 118.700 0.287 0.000 2.515 108 N HA -0.082 4.657 4.740 -0.000 0.000 0.185 108 N C 1.410 176.967 175.510 0.078 0.000 1.109 108 N CA 0.884 54.045 53.050 0.185 0.000 0.903 108 N CB -0.099 38.473 38.487 0.141 0.000 0.969 108 N HN 0.350 nan 8.380 nan 0.000 0.450 109 K N 0.717 121.142 120.400 0.041 0.000 2.214 109 K HA 0.042 4.362 4.320 -0.000 0.000 0.201 109 K C 1.024 177.597 176.600 -0.045 0.000 1.049 109 K CA -0.063 56.226 56.287 0.002 0.000 0.978 109 K CB 0.408 32.910 32.500 0.003 0.000 0.842 109 K HN 0.055 nan 8.250 nan 0.000 0.474 110 K N 0.000 120.341 120.400 -0.099 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.169 56.287 -0.196 0.000 0.838 110 K CB 0.000 32.255 32.500 -0.407 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543