REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3l75_1_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 0.000 174.909 174.900 0.014 0.000 0.946 10 G CA 0.000 45.106 45.100 0.010 0.000 0.502 11 R N 0.817 121.327 120.500 0.018 0.000 4.510 11 R HA 0.051 4.391 4.340 -0.000 0.000 0.170 11 R C 1.402 177.714 176.300 0.021 0.000 1.906 11 R CA -0.297 55.817 56.100 0.024 0.000 1.492 11 R CB -0.137 30.180 30.300 0.028 0.000 1.383 11 R HN 0.338 nan 8.270 nan 0.000 0.823 12 L N 0.696 121.930 121.223 0.017 0.000 2.162 12 L HA -0.047 4.293 4.340 -0.000 0.000 0.205 12 L C 1.695 178.578 176.870 0.021 0.000 1.086 12 L CA 1.511 56.357 54.840 0.010 0.000 0.778 12 L CB -0.032 42.028 42.059 0.002 0.000 0.928 12 L HN 0.277 nan 8.230 nan 0.000 0.446 13 M N -0.550 119.071 119.600 0.034 0.000 2.084 13 M HA -0.242 4.238 4.480 -0.000 0.000 0.259 13 M C 2.044 178.380 176.300 0.059 0.000 1.072 13 M CA 1.716 57.047 55.300 0.052 0.000 1.107 13 M CB -1.774 30.863 32.600 0.061 0.000 1.299 13 M HN 0.264 nan 8.290 nan 0.000 0.413 14 D N 0.165 120.602 120.400 0.062 0.000 2.218 14 D HA -0.214 4.426 4.640 -0.000 0.000 0.194 14 D C 2.149 178.442 176.300 -0.011 0.000 1.007 14 D CA 1.455 55.487 54.000 0.052 0.000 0.879 14 D CB -0.050 40.793 40.800 0.071 0.000 0.918 14 D HN 0.433 nan 8.370 nan 0.000 0.449 15 R N 0.042 120.549 120.500 0.012 0.000 2.062 15 R HA -0.029 4.311 4.340 -0.000 0.000 0.231 15 R C 2.683 179.017 176.300 0.056 0.000 1.136 15 R CA 0.740 56.848 56.100 0.013 0.000 0.948 15 R CB -0.265 30.037 30.300 0.004 0.000 0.845 15 R HN 0.225 nan 8.270 nan 0.000 0.430 16 I N 0.699 121.313 120.570 0.074 0.000 2.113 16 I HA -0.257 3.913 4.170 -0.000 0.000 0.238 16 I C 2.498 178.774 176.117 0.265 0.000 1.070 16 I CA 1.403 62.807 61.300 0.173 0.000 1.332 16 I CB -0.290 37.774 38.000 0.108 0.000 1.044 16 I HN 0.113 nan 8.210 nan 0.000 0.402 17 R N 0.659 121.247 120.500 0.148 0.000 2.127 17 R HA -0.226 4.114 4.340 -0.000 0.000 0.238 17 R C 2.275 178.552 176.300 -0.038 0.000 1.134 17 R CA 1.437 57.631 56.100 0.157 0.000 0.975 17 R CB -0.304 30.108 30.300 0.187 0.000 0.865 17 R HN 0.319 nan 8.270 nan 0.000 0.447 18 K N -0.183 120.006 120.400 -0.352 0.000 2.167 18 K HA -0.166 4.154 4.320 -0.000 0.000 0.203 18 K C 1.794 178.327 176.600 -0.112 0.000 1.052 18 K CA 0.941 56.808 56.287 -0.699 0.000 0.956 18 K CB -0.083 32.005 32.500 -0.687 0.000 0.735 18 K HN 0.212 nan 8.250 nan 0.000 0.451 19 W N 0.434 121.683 121.300 -0.086 0.000 2.378 19 W HA -0.226 4.434 4.660 -0.000 0.000 0.313 19 W C 1.771 178.319 176.519 0.049 0.000 1.197 19 W CA 1.486 58.830 57.345 -0.002 0.000 1.304 19 W CB -0.703 28.770 29.460 0.021 0.000 1.148 19 W HN 0.110 nan 8.180 nan 0.000 0.494 20 Y N 0.095 120.285 120.300 -0.185 0.000 2.128 20 Y HA -0.348 4.202 4.550 -0.000 0.000 0.284 20 Y C 2.594 178.298 175.900 -0.325 0.000 1.154 20 Y CA 2.574 60.405 58.100 -0.449 0.000 1.149 20 Y CB -1.565 36.885 38.460 -0.018 0.000 0.976 20 Y HN 0.202 nan 8.280 nan 0.000 0.505 21 Y N 1.187 121.390 120.300 -0.161 0.000 2.102 21 Y HA -0.360 4.190 4.550 -0.000 0.000 0.280 21 Y C 2.253 177.885 175.900 -0.447 0.000 1.178 21 Y CA 2.439 60.415 58.100 -0.206 0.000 1.146 21 Y CB -0.641 37.879 38.460 0.100 0.000 0.968 21 Y HN 0.206 nan 8.280 nan 0.000 0.504 22 N N -0.041 118.526 118.700 -0.222 0.000 2.300 22 N HA -0.089 4.651 4.740 -0.000 0.000 0.179 22 N C 1.908 177.126 175.510 -0.487 0.000 1.016 22 N CA 1.019 53.900 53.050 -0.281 0.000 0.876 22 N CB -0.337 38.107 38.487 -0.072 0.000 0.979 22 N HN 0.506 nan 8.380 nan 0.000 0.432 23 A N 1.450 123.852 122.820 -0.697 0.000 1.898 23 A HA 0.066 4.386 4.320 -0.000 0.000 0.216 23 A C 2.431 179.598 177.584 -0.695 0.000 1.181 23 A CA 1.610 53.192 52.037 -0.758 0.000 0.620 23 A CB -0.737 17.538 19.000 -1.210 0.000 0.819 23 A HN 0.275 nan 8.150 nan 0.000 0.442 24 A N -1.473 120.816 122.820 -0.885 0.000 1.873 24 A HA 0.186 4.506 4.320 -0.000 0.000 0.218 24 A C 2.386 179.640 177.584 -0.550 0.000 1.193 24 A CA 2.442 54.045 52.037 -0.725 0.000 0.629 24 A CB -1.339 17.210 19.000 -0.751 0.000 0.826 24 A HN 2.063 nan 8.150 nan 0.000 0.447 25 G N -2.202 106.150 108.800 -0.747 0.000 2.159 25 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.256 25 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.256 25 G C 0.618 175.247 174.900 -0.453 0.000 0.977 25 G CA 0.872 45.613 45.100 -0.598 0.000 0.652 25 G HN 1.263 nan 8.290 nan 0.000 0.531 26 F N 1.760 121.538 119.950 -0.287 0.000 2.451 26 F HA 0.060 4.587 4.527 -0.000 0.000 0.299 26 F C 1.928 177.651 175.800 -0.128 0.000 1.101 26 F CA 0.804 58.723 58.000 -0.136 0.000 1.436 26 F CB -0.700 38.208 39.000 -0.153 0.000 1.074 26 F HN 0.269 nan 8.300 nan 0.000 0.553 27 N N 1.909 120.370 118.700 -0.399 0.000 2.512 27 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 27 N C 1.066 176.401 175.510 -0.291 0.000 1.073 27 N CA 0.812 53.750 53.050 -0.186 0.000 0.911 27 N CB -0.527 37.818 38.487 -0.236 0.000 0.964 27 N HN 0.445 nan 8.380 nan 0.000 0.447 28 K N -0.521 119.512 120.400 -0.611 0.000 2.365 28 K HA -0.026 4.294 4.320 -0.000 0.000 0.199 28 K C 0.570 176.758 176.600 -0.688 0.000 1.045 28 K CA 0.685 56.287 56.287 -1.142 0.000 0.962 28 K CB -0.066 31.637 32.500 -1.327 0.000 0.759 28 K HN 0.260 nan 8.250 nan 0.000 0.469 29 Y N -0.370 119.779 120.300 -0.251 0.000 2.462 29 Y HA 0.145 4.695 4.550 -0.000 0.000 0.261 29 Y C 1.381 177.248 175.900 -0.054 0.000 1.146 29 Y CA 0.264 58.289 58.100 -0.125 0.000 1.283 29 Y CB 1.120 39.520 38.460 -0.100 0.000 1.090 29 Y HN 0.193 nan 8.280 nan 0.000 0.526 30 G N 0.653 109.514 108.800 0.100 0.000 2.132 30 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.234 30 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.234 30 G C -0.171 174.818 174.900 0.148 0.000 0.989 30 G CA -0.170 45.008 45.100 0.129 0.000 0.676 30 G HN 0.207 nan 8.290 nan 0.000 0.522 31 L N 1.091 122.425 121.223 0.185 0.000 2.334 31 L HA 0.610 4.950 4.340 -0.000 0.000 0.277 31 L C 1.196 178.229 176.870 0.271 0.000 1.075 31 L CA -1.020 53.924 54.840 0.173 0.000 0.804 31 L CB 0.977 43.101 42.059 0.109 0.000 1.174 31 L HN 0.049 nan 8.230 nan 0.000 0.438 32 M N 1.835 121.559 119.600 0.207 0.000 2.227 32 M HA 0.199 4.679 4.480 -0.000 0.000 0.316 32 M C 1.266 177.590 176.300 0.040 0.000 1.144 32 M CA 0.021 55.476 55.300 0.259 0.000 1.121 32 M CB 0.873 33.655 32.600 0.302 0.000 1.440 32 M HN 0.623 nan 8.290 nan 0.000 0.473 33 R N 0.825 121.369 120.500 0.073 0.000 2.094 33 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 33 R C 0.909 177.017 176.300 -0.320 0.000 1.137 33 R CA 2.346 58.252 56.100 -0.324 0.000 0.943 33 R CB -0.073 30.274 30.300 0.079 0.000 0.850 33 R HN 0.631 nan 8.270 nan 0.000 0.433 34 D N 0.541 120.824 120.400 -0.196 0.000 2.265 34 D HA -0.129 4.511 4.640 -0.000 0.000 0.208 34 D C 1.206 177.415 176.300 -0.152 0.000 0.977 34 D CA 1.084 54.907 54.000 -0.295 0.000 0.871 34 D CB -0.288 40.069 40.800 -0.739 0.000 0.925 34 D HN 0.306 nan 8.370 nan 0.000 0.485 35 D N -0.885 119.502 120.400 -0.023 0.000 2.264 35 D HA -0.083 4.557 4.640 -0.000 0.000 0.208 35 D C 1.985 178.222 176.300 -0.106 0.000 0.966 35 D CA 1.156 55.166 54.000 0.017 0.000 0.864 35 D CB -0.304 40.512 40.800 0.027 0.000 0.933 35 D HN 0.345 nan 8.370 nan 0.000 0.499 36 T N -1.943 112.475 114.554 -0.225 0.000 3.129 36 T HA 0.131 4.481 4.350 -0.000 0.000 0.251 36 T C 1.115 175.729 174.700 -0.144 0.000 1.117 36 T CA -0.272 61.687 62.100 -0.236 0.000 1.034 36 T CB -0.145 68.466 68.868 -0.427 0.000 0.968 36 T HN -0.019 nan 8.240 nan 0.000 0.526 37 L N 2.354 123.505 121.223 -0.121 0.000 2.514 37 L HA 0.186 4.526 4.340 -0.000 0.000 0.280 37 L C 0.457 177.331 176.870 0.006 0.000 1.223 37 L CA -0.793 54.014 54.840 -0.055 0.000 0.864 37 L CB 0.126 42.141 42.059 -0.073 0.000 1.118 37 L HN 0.327 nan 8.230 nan 0.000 0.494 38 Y N 3.164 123.427 120.300 -0.062 0.000 2.465 38 Y HA 0.008 4.558 4.550 -0.000 0.000 0.331 38 Y C 0.471 176.350 175.900 -0.034 0.000 1.102 38 Y CA -0.676 57.396 58.100 -0.046 0.000 1.358 38 Y CB 0.288 38.726 38.460 -0.036 0.000 1.213 38 Y HN 0.506 nan 8.280 nan 0.000 0.525 39 E N 6.026 125.878 120.200 -0.580 0.000 2.053 39 E HA -0.016 4.334 4.350 -0.000 0.000 0.297 39 E C -0.294 175.841 176.600 -0.774 0.000 1.173 39 E CA -0.221 55.860 56.400 -0.532 0.000 1.219 39 E CB -0.385 29.141 29.700 -0.290 0.000 1.103 39 E HN 0.666 nan 8.360 nan 0.000 0.476 40 D N 0.424 120.419 120.400 -0.674 0.000 2.425 40 D HA -0.026 4.614 4.640 -0.000 0.000 0.274 40 D C 0.688 176.868 176.300 -0.199 0.000 1.242 40 D CA -0.418 53.332 54.000 -0.417 0.000 1.060 40 D CB 0.510 41.228 40.800 -0.137 0.000 1.112 40 D HN -0.128 nan 8.370 nan 0.000 0.561 41 D N -0.857 119.486 120.400 -0.095 0.000 2.097 41 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 41 D C 1.464 177.736 176.300 -0.047 0.000 0.989 41 D CA 1.080 55.045 54.000 -0.057 0.000 0.827 41 D CB -0.228 40.557 40.800 -0.024 0.000 0.966 41 D HN 0.372 nan 8.370 nan 0.000 0.456 42 D N 0.094 120.473 120.400 -0.036 0.000 2.097 42 D HA -0.101 4.539 4.640 -0.000 0.000 0.195 42 D C 2.349 178.632 176.300 -0.028 0.000 0.989 42 D CA 0.561 54.549 54.000 -0.020 0.000 0.827 42 D CB -0.295 40.501 40.800 -0.008 0.000 0.966 42 D HN 0.075 nan 8.370 nan 0.000 0.456 43 V N 1.595 121.475 119.914 -0.056 0.000 2.332 43 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 43 V C 2.406 178.470 176.094 -0.050 0.000 1.055 43 V CA 1.529 63.794 62.300 -0.060 0.000 1.038 43 V CB -0.430 31.331 31.823 -0.104 0.000 0.651 43 V HN 0.178 nan 8.190 nan 0.000 0.450 44 K N -0.123 120.235 120.400 -0.070 0.000 2.063 44 K HA -0.270 4.050 4.320 -0.000 0.000 0.208 44 K C 2.245 178.831 176.600 -0.023 0.000 1.048 44 K CA 1.884 58.142 56.287 -0.049 0.000 0.928 44 K CB -0.210 32.253 32.500 -0.062 0.000 0.713 44 K HN 0.438 nan 8.250 nan 0.000 0.442 45 E N 1.133 121.321 120.200 -0.020 0.000 2.077 45 E HA -0.137 4.213 4.350 -0.000 0.000 0.193 45 E C 1.750 178.354 176.600 0.006 0.000 0.989 45 E CA 1.568 57.964 56.400 -0.007 0.000 0.800 45 E CB -0.206 29.493 29.700 -0.001 0.000 0.746 45 E HN 0.260 nan 8.360 nan 0.000 0.452 46 A N 0.693 123.523 122.820 0.016 0.000 1.908 46 A HA -0.146 4.174 4.320 -0.000 0.000 0.218 46 A C 2.378 179.946 177.584 -0.026 0.000 1.181 46 A CA 1.556 53.615 52.037 0.037 0.000 0.627 46 A CB -0.867 18.166 19.000 0.055 0.000 0.818 46 A HN 0.359 nan 8.150 nan 0.000 0.445 47 L N -0.678 120.544 121.223 -0.002 0.000 2.079 47 L HA -0.232 4.108 4.340 -0.000 0.000 0.210 47 L C 2.430 179.301 176.870 0.003 0.000 1.081 47 L CA 1.768 56.633 54.840 0.042 0.000 0.752 47 L CB -0.443 41.679 42.059 0.106 0.000 0.896 47 L HN 0.380 nan 8.230 nan 0.000 0.433 48 K N -0.157 120.222 120.400 -0.035 0.000 2.360 48 K HA -0.122 4.198 4.320 -0.000 0.000 0.201 48 K C 1.954 178.494 176.600 -0.100 0.000 1.046 48 K CA 0.882 57.114 56.287 -0.091 0.000 0.945 48 K CB -0.040 32.423 32.500 -0.062 0.000 0.750 48 K HN 0.373 nan 8.250 nan 0.000 0.464 49 R N 0.328 120.778 120.500 -0.084 0.000 2.280 49 R HA 0.167 4.507 4.340 -0.000 0.000 0.195 49 R C 0.479 176.658 176.300 -0.201 0.000 0.935 49 R CA -0.133 55.934 56.100 -0.055 0.000 1.033 49 R CB 0.074 30.444 30.300 0.116 0.000 0.964 49 R HN 0.073 nan 8.270 nan 0.000 0.489 50 L N 2.809 123.835 121.223 -0.329 0.000 2.506 50 L HA 0.068 4.408 4.340 -0.000 0.000 0.281 50 L C -1.996 174.801 176.870 -0.121 0.000 1.228 50 L CA -1.501 53.135 54.840 -0.340 0.000 0.850 50 L CB 0.127 42.115 42.059 -0.118 0.000 1.110 50 L HN -0.236 nan 8.230 nan 0.000 0.496 51 P HA 0.037 nan 4.420 nan 0.000 0.275 51 P C 0.305 177.615 177.300 0.016 0.000 1.228 51 P CA -0.278 62.827 63.100 0.009 0.000 0.786 51 P CB 0.851 32.582 31.700 0.052 0.000 0.927 52 E N 3.019 123.221 120.200 0.005 0.000 2.119 52 E HA -0.352 3.998 4.350 -0.000 0.000 0.221 52 E C 1.341 177.980 176.600 0.066 0.000 1.062 52 E CA 2.615 59.029 56.400 0.024 0.000 0.894 52 E CB -0.529 29.174 29.700 0.005 0.000 0.785 52 E HN 0.591 nan 8.360 nan 0.000 0.472 53 D N 0.194 120.612 120.400 0.031 0.000 2.117 53 D HA -0.214 4.426 4.640 -0.000 0.000 0.197 53 D C 2.293 178.586 176.300 -0.011 0.000 0.987 53 D CA 1.312 55.319 54.000 0.012 0.000 0.829 53 D CB -0.670 40.130 40.800 0.001 0.000 0.961 53 D HN 0.383 nan 8.370 nan 0.000 0.460 54 L N -0.753 120.458 121.223 -0.019 0.000 2.131 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 54 L C 2.680 179.464 176.870 -0.143 0.000 1.092 54 L CA 1.017 55.794 54.840 -0.104 0.000 0.759 54 L CB -0.489 41.526 42.059 -0.074 0.000 0.903 54 L HN 0.037 nan 8.230 nan 0.000 0.435 55 Y N 1.108 121.321 120.300 -0.145 0.000 2.153 55 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 55 Y C 2.535 178.381 175.900 -0.090 0.000 1.127 55 Y CA 1.526 59.553 58.100 -0.122 0.000 1.131 55 Y CB -0.114 38.294 38.460 -0.087 0.000 0.995 55 Y HN 0.180 nan 8.280 nan 0.000 0.505 56 N N 0.592 119.318 118.700 0.044 0.000 2.289 56 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 56 N C 1.590 177.065 175.510 -0.058 0.000 1.016 56 N CA 1.604 54.648 53.050 -0.010 0.000 0.872 56 N CB -0.229 38.286 38.487 0.045 0.000 0.973 56 N HN 0.586 nan 8.380 nan 0.000 0.433 57 E N 0.612 120.761 120.200 -0.084 0.000 2.072 57 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 57 E C 2.079 178.622 176.600 -0.094 0.000 0.982 57 E CA 0.432 56.796 56.400 -0.060 0.000 0.803 57 E CB 0.049 29.691 29.700 -0.096 0.000 0.755 57 E HN 0.238 nan 8.360 nan 0.000 0.453 58 R N 0.460 120.808 120.500 -0.253 0.000 2.081 58 R HA -0.184 4.156 4.340 -0.000 0.000 0.235 58 R C 2.248 178.422 176.300 -0.210 0.000 1.131 58 R CA 1.507 57.438 56.100 -0.283 0.000 0.960 58 R CB -0.134 29.928 30.300 -0.396 0.000 0.856 58 R HN 0.134 nan 8.270 nan 0.000 0.436 59 M N -0.048 119.394 119.600 -0.263 0.000 2.086 59 M HA -0.149 4.331 4.480 -0.000 0.000 0.261 59 M C 1.803 178.061 176.300 -0.070 0.000 1.067 59 M CA 1.642 56.819 55.300 -0.205 0.000 1.116 59 M CB -0.496 31.971 32.600 -0.222 0.000 1.348 59 M HN 0.236 nan 8.290 nan 0.000 0.407 60 F N 0.527 120.402 119.950 -0.126 0.000 2.102 60 F HA -0.188 4.339 4.527 -0.000 0.000 0.298 60 F C 2.208 177.974 175.800 -0.057 0.000 1.105 60 F CA 1.841 59.796 58.000 -0.074 0.000 1.239 60 F CB -0.464 38.501 39.000 -0.058 0.000 0.991 60 F HN 0.070 nan 8.300 nan 0.000 0.474 61 R N 0.253 120.677 120.500 -0.128 0.000 2.091 61 R HA -0.189 4.151 4.340 -0.000 0.000 0.238 61 R C 2.336 178.509 176.300 -0.211 0.000 1.136 61 R CA 2.120 58.113 56.100 -0.178 0.000 0.959 61 R CB -0.718 29.562 30.300 -0.032 0.000 0.856 61 R HN 0.383 nan 8.270 nan 0.000 0.437 62 I N 0.712 121.179 120.570 -0.172 0.000 2.202 62 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 62 I C 2.649 178.656 176.117 -0.184 0.000 1.091 62 I CA 1.210 62.415 61.300 -0.158 0.000 1.368 62 I CB -0.295 37.624 38.000 -0.135 0.000 1.058 62 I HN 0.154 nan 8.210 nan 0.000 0.410 63 K N 1.036 121.315 120.400 -0.202 0.000 2.103 63 K HA -0.238 4.082 4.320 -0.000 0.000 0.207 63 K C 2.426 178.886 176.600 -0.234 0.000 1.048 63 K CA 1.383 57.560 56.287 -0.184 0.000 0.930 63 K CB -0.097 32.317 32.500 -0.143 0.000 0.716 63 K HN 0.115 nan 8.250 nan 0.000 0.444 64 R N 0.169 120.434 120.500 -0.392 0.000 2.092 64 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 64 R C 2.046 178.244 176.300 -0.170 0.000 1.119 64 R CA 1.282 57.156 56.100 -0.377 0.000 0.970 64 R CB -0.239 29.665 30.300 -0.660 0.000 0.864 64 R HN 0.300 nan 8.270 nan 0.000 0.440 65 A N 1.079 123.816 122.820 -0.138 0.000 1.930 65 A HA -0.078 4.242 4.320 -0.000 0.000 0.217 65 A C 2.263 179.795 177.584 -0.087 0.000 1.175 65 A CA 0.855 52.868 52.037 -0.039 0.000 0.627 65 A CB -0.431 18.504 19.000 -0.108 0.000 0.815 65 A HN 0.300 nan 8.150 nan 0.000 0.443 66 L N -0.629 120.514 121.223 -0.133 0.000 2.131 66 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 66 L C 2.316 179.130 176.870 -0.092 0.000 1.092 66 L CA 1.675 56.439 54.840 -0.127 0.000 0.759 66 L CB -0.507 41.482 42.059 -0.116 0.000 0.903 66 L HN 0.435 nan 8.230 nan 0.000 0.435 67 D N 0.171 120.523 120.400 -0.079 0.000 2.117 67 D HA -0.155 4.485 4.640 -0.000 0.000 0.198 67 D C 2.311 178.592 176.300 -0.031 0.000 0.982 67 D CA 1.053 55.017 54.000 -0.058 0.000 0.828 67 D CB 0.089 40.853 40.800 -0.061 0.000 0.967 67 D HN 0.163 nan 8.370 nan 0.000 0.464 68 L N -0.246 120.985 121.223 0.013 0.000 2.017 68 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 68 L C 2.583 179.504 176.870 0.086 0.000 1.073 68 L CA 1.181 56.066 54.840 0.075 0.000 0.745 68 L CB -0.661 41.509 42.059 0.185 0.000 0.894 68 L HN 0.079 nan 8.230 nan 0.000 0.432 69 S N 0.539 116.287 115.700 0.081 0.000 2.370 69 S HA -0.203 4.267 4.470 -0.000 0.000 0.226 69 S C 1.946 176.408 174.600 -0.230 0.000 1.033 69 S CA 1.905 60.089 58.200 -0.026 0.000 1.011 69 S CB -0.295 62.820 63.200 -0.142 0.000 0.852 69 S HN 0.404 nan 8.310 nan 0.000 0.457 70 L N 0.305 121.412 121.223 -0.195 0.000 2.156 70 L HA 0.219 4.559 4.340 -0.000 0.000 0.208 70 L C 1.910 178.614 176.870 -0.277 0.000 1.095 70 L CA 1.713 56.404 54.840 -0.249 0.000 0.770 70 L CB -0.653 41.330 42.059 -0.127 0.000 0.914 70 L HN 0.053 nan 8.230 nan 0.000 0.439 71 K N -1.646 118.665 120.400 -0.148 0.000 2.366 71 K HA -0.004 4.316 4.320 -0.000 0.000 0.198 71 K C -0.149 176.473 176.600 0.035 0.000 1.044 71 K CA 0.572 56.833 56.287 -0.044 0.000 0.973 71 K CB -0.139 32.359 32.500 -0.003 0.000 0.767 71 K HN 0.382 nan 8.250 nan 0.000 0.475 72 H N 0.237 119.328 119.070 0.035 0.000 2.880 72 H HA -0.133 4.423 4.556 -0.000 0.000 0.304 72 H C -0.510 174.825 175.328 0.011 0.000 1.259 72 H CA 0.608 56.674 56.048 0.031 0.000 1.153 72 H CB -1.085 28.688 29.762 0.018 0.000 1.395 72 H HN 0.189 nan 8.280 nan 0.000 0.420 73 R N -0.081 120.464 120.500 0.075 0.000 2.950 73 R HA 0.785 5.125 4.340 -0.000 0.000 0.253 73 R C 1.029 177.273 176.300 -0.093 0.000 1.168 73 R CA -0.592 55.517 56.100 0.014 0.000 1.014 73 R CB 2.157 32.468 30.300 0.018 0.000 1.228 73 R HN 0.242 nan 8.270 nan 0.000 0.487 74 I N -2.577 117.911 120.570 -0.138 0.000 3.466 74 I HA 0.517 4.687 4.170 -0.000 0.000 0.311 74 I C -0.574 175.489 176.117 -0.091 0.000 1.155 74 I CA -1.322 59.787 61.300 -0.318 0.000 0.959 74 I CB 1.324 39.041 38.000 -0.471 0.000 1.332 74 I HN 0.187 nan 8.210 nan 0.000 0.483 75 L N 1.144 122.339 121.223 -0.047 0.000 2.439 75 L HA 0.470 4.810 4.340 -0.000 0.000 0.261 75 L C -2.254 174.846 176.870 0.384 0.000 1.153 75 L CA -1.580 53.357 54.840 0.161 0.000 0.808 75 L CB 0.486 42.662 42.059 0.196 0.000 1.126 75 L HN 0.330 nan 8.230 nan 0.000 0.460 76 P HA -0.004 nan 4.420 nan 0.000 0.268 76 P C 0.140 177.364 177.300 -0.127 0.000 1.204 76 P CA -0.188 62.956 63.100 0.074 0.000 0.768 76 P CB 0.528 32.237 31.700 0.015 0.000 0.842 77 K N 2.884 122.960 120.400 -0.540 0.000 2.242 77 K HA -0.262 4.058 4.320 -0.000 0.000 0.206 77 K C 0.620 176.674 176.600 -0.910 0.000 1.045 77 K CA 1.903 57.284 56.287 -1.510 0.000 0.930 77 K CB 0.037 31.865 32.500 -1.120 0.000 0.726 77 K HN 0.419 nan 8.250 nan 0.000 0.462 78 E N 0.031 119.993 120.200 -0.396 0.000 2.427 78 E HA -0.094 4.256 4.350 -0.000 0.000 0.196 78 E C 1.321 177.885 176.600 -0.060 0.000 1.028 78 E CA 0.720 57.005 56.400 -0.191 0.000 0.864 78 E CB 0.148 29.781 29.700 -0.111 0.000 0.813 78 E HN 0.456 nan 8.360 nan 0.000 0.514 79 Q N -0.537 119.273 119.800 0.016 0.000 2.282 79 Q HA 0.047 4.387 4.340 -0.000 0.000 0.206 79 Q C -0.296 175.883 176.000 0.299 0.000 0.878 79 Q CA -0.279 55.615 55.803 0.151 0.000 0.944 79 Q CB 0.246 29.082 28.738 0.162 0.000 1.100 79 Q HN 0.231 nan 8.270 nan 0.000 0.509 80 W N 2.070 123.384 121.300 0.023 0.000 2.223 80 W HA 0.068 4.728 4.660 -0.000 0.000 0.334 80 W C 0.432 176.999 176.519 0.079 0.000 1.334 80 W CA -1.211 56.154 57.345 0.033 0.000 1.246 80 W CB -0.026 29.437 29.460 0.006 0.000 1.184 80 W HN -0.237 nan 8.180 nan 0.000 0.563 81 V N 4.442 124.553 119.914 0.327 0.000 2.740 81 V HA 0.011 4.131 4.120 -0.000 0.000 0.303 81 V C 0.576 176.872 176.094 0.336 0.000 1.054 81 V CA -0.592 61.884 62.300 0.294 0.000 1.106 81 V CB 0.049 32.065 31.823 0.322 0.000 0.957 81 V HN 0.311 nan 8.190 nan 0.000 0.486 82 K N 2.895 123.425 120.400 0.216 0.000 2.172 82 K HA 0.227 4.547 4.320 -0.000 0.000 0.276 82 K C 0.600 177.182 176.600 -0.030 0.000 1.013 82 K CA -0.571 55.810 56.287 0.156 0.000 0.913 82 K CB 0.973 33.533 32.500 0.100 0.000 1.055 82 K HN 0.655 nan 8.250 nan 0.000 0.461 83 Y N 3.305 123.404 120.300 -0.336 0.000 2.172 83 Y HA -0.317 4.233 4.550 -0.000 0.000 0.280 83 Y C 1.635 177.286 175.900 -0.414 0.000 1.209 83 Y CA 2.175 59.768 58.100 -0.844 0.000 1.171 83 Y CB 0.200 38.332 38.460 -0.547 0.000 0.965 83 Y HN 0.650 nan 8.280 nan 0.000 0.520 84 E N -0.228 119.790 120.200 -0.303 0.000 2.479 84 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 84 E C 0.714 177.210 176.600 -0.175 0.000 1.049 84 E CA 0.736 56.967 56.400 -0.282 0.000 0.870 84 E CB -0.201 29.458 29.700 -0.069 0.000 0.944 84 E HN 0.723 nan 8.360 nan 0.000 0.492 85 E N 1.157 121.284 120.200 -0.121 0.000 2.538 85 E HA 0.044 4.394 4.350 -0.000 0.000 0.207 85 E C -0.113 176.486 176.600 -0.003 0.000 1.002 85 E CA -0.245 56.134 56.400 -0.034 0.000 0.952 85 E CB 0.459 30.173 29.700 0.022 0.000 1.031 85 E HN 0.121 nan 8.360 nan 0.000 0.476 86 D N 2.363 122.727 120.400 -0.061 0.000 2.343 86 D HA 0.005 4.645 4.640 -0.000 0.000 0.255 86 D C -0.458 175.871 176.300 0.048 0.000 1.187 86 D CA 0.118 54.150 54.000 0.055 0.000 0.875 86 D CB 0.683 41.529 40.800 0.076 0.000 1.136 86 D HN -0.235 nan 8.370 nan 0.000 0.469 87 K N 5.713 126.188 120.400 0.126 0.000 2.262 87 K HA 0.237 4.557 4.320 -0.000 0.000 0.282 87 K C -1.964 174.724 176.600 0.147 0.000 1.066 87 K CA -1.880 54.492 56.287 0.141 0.000 0.901 87 K CB 1.349 33.965 32.500 0.193 0.000 1.089 87 K HN 0.365 nan 8.250 nan 0.000 0.476 88 P HA 0.025 nan 4.420 nan 0.000 0.220 88 P C 0.481 177.759 177.300 -0.038 0.000 1.778 88 P CA -0.309 62.769 63.100 -0.036 0.000 0.912 88 P CB -0.445 31.245 31.700 -0.018 0.000 1.861 89 Y N -0.531 119.811 120.300 0.070 0.000 2.298 89 Y HA -0.134 4.416 4.550 -0.000 0.000 0.287 89 Y C 1.533 177.524 175.900 0.151 0.000 1.164 89 Y CA 0.966 59.125 58.100 0.100 0.000 1.229 89 Y CB -1.109 37.388 38.460 0.062 0.000 0.977 89 Y HN 0.044 nan 8.280 nan 0.000 0.538 90 L N 0.308 121.265 121.223 -0.443 0.000 2.408 90 L HA 0.146 4.486 4.340 -0.000 0.000 0.215 90 L C 2.314 179.203 176.870 0.031 0.000 1.081 90 L CA 0.975 55.736 54.840 -0.131 0.000 0.840 90 L CB -0.609 41.240 42.059 -0.350 0.000 1.002 90 L HN 0.305 nan 8.230 nan 0.000 0.468 91 E N 0.092 120.254 120.200 -0.063 0.000 2.114 91 E HA -0.256 4.094 4.350 -0.000 0.000 0.199 91 E C -0.706 175.913 176.600 0.031 0.000 1.008 91 E CA 1.866 58.256 56.400 -0.015 0.000 0.810 91 E CB -0.605 29.075 29.700 -0.033 0.000 0.739 91 E HN 0.398 nan 8.360 nan 0.000 0.456 92 P HA -0.146 nan 4.420 nan 0.000 0.215 92 P C 0.630 177.890 177.300 -0.067 0.000 1.157 92 P CA 1.325 64.399 63.100 -0.044 0.000 0.863 92 P CB -0.141 31.487 31.700 -0.120 0.000 0.787 93 Y N -0.851 119.451 120.300 0.002 0.000 2.114 93 Y HA -0.148 4.402 4.550 -0.000 0.000 0.284 93 Y C 2.326 178.223 175.900 -0.005 0.000 1.143 93 Y CA 0.809 58.913 58.100 0.007 0.000 1.135 93 Y CB -1.553 36.922 38.460 0.024 0.000 0.980 93 Y HN -0.164 nan 8.280 nan 0.000 0.499 94 L N 0.853 122.179 121.223 0.172 0.000 2.051 94 L HA -0.267 4.073 4.340 -0.000 0.000 0.214 94 L C 1.985 178.881 176.870 0.043 0.000 1.076 94 L CA 1.892 56.778 54.840 0.076 0.000 0.758 94 L CB -0.722 41.357 42.059 0.033 0.000 0.890 94 L HN 0.124 nan 8.230 nan 0.000 0.433 95 K N -0.895 119.523 120.400 0.029 0.000 2.057 95 K HA -0.225 4.095 4.320 -0.000 0.000 0.207 95 K C 2.054 178.657 176.600 0.006 0.000 1.049 95 K CA 1.425 57.718 56.287 0.010 0.000 0.931 95 K CB -0.129 32.369 32.500 -0.003 0.000 0.714 95 K HN 0.307 nan 8.250 nan 0.000 0.440 96 E N 0.986 121.186 120.200 0.001 0.000 2.051 96 E HA -0.147 4.203 4.350 -0.000 0.000 0.192 96 E C 1.792 178.400 176.600 0.012 0.000 0.991 96 E CA 1.177 57.574 56.400 -0.005 0.000 0.799 96 E CB -0.240 29.446 29.700 -0.024 0.000 0.748 96 E HN -0.011 nan 8.360 nan 0.000 0.449 97 V N 0.934 120.866 119.914 0.030 0.000 2.252 97 V HA -0.295 3.825 4.120 -0.000 0.000 0.249 97 V C 2.459 178.564 176.094 0.018 0.000 1.056 97 V CA 2.156 64.473 62.300 0.028 0.000 1.022 97 V CB -0.511 31.335 31.823 0.039 0.000 0.641 97 V HN 0.346 nan 8.190 nan 0.000 0.445 98 I N -0.513 120.068 120.570 0.018 0.000 2.361 98 I HA -0.243 3.926 4.170 -0.000 0.000 0.251 98 I C 2.710 178.836 176.117 0.016 0.000 1.133 98 I CA 1.635 62.944 61.300 0.016 0.000 1.413 98 I CB -0.525 37.484 38.000 0.015 0.000 1.073 98 I HN 0.273 nan 8.210 nan 0.000 0.424 99 R N 1.554 122.062 120.500 0.013 0.000 2.070 99 R HA -0.197 4.143 4.340 -0.000 0.000 0.233 99 R C 2.103 178.412 176.300 0.015 0.000 1.137 99 R CA 1.827 57.935 56.100 0.014 0.000 0.945 99 R CB -0.202 30.103 30.300 0.008 0.000 0.845 99 R HN 0.365 nan 8.270 nan 0.000 0.430 100 E N 0.015 120.219 120.200 0.007 0.000 2.070 100 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 100 E C 2.251 178.854 176.600 0.005 0.000 1.004 100 E CA 1.448 57.848 56.400 -0.000 0.000 0.805 100 E CB -0.179 29.517 29.700 -0.007 0.000 0.744 100 E HN 0.300 nan 8.360 nan 0.000 0.451 101 R N 0.707 121.212 120.500 0.010 0.000 2.083 101 R HA -0.148 4.192 4.340 -0.000 0.000 0.237 101 R C 2.435 178.751 176.300 0.027 0.000 1.137 101 R CA 1.148 57.257 56.100 0.014 0.000 0.951 101 R CB -0.241 30.067 30.300 0.014 0.000 0.851 101 R HN 0.180 nan 8.270 nan 0.000 0.434 102 L N 0.420 121.661 121.223 0.030 0.000 2.083 102 L HA -0.186 4.154 4.340 -0.000 0.000 0.209 102 L C 2.628 179.534 176.870 0.060 0.000 1.083 102 L CA 1.605 56.469 54.840 0.041 0.000 0.752 102 L CB -0.600 41.480 42.059 0.035 0.000 0.899 102 L HN 0.412 nan 8.230 nan 0.000 0.433 103 E N 0.700 120.935 120.200 0.059 0.000 2.038 103 E HA -0.251 4.099 4.350 -0.000 0.000 0.195 103 E C 2.359 179.033 176.600 0.124 0.000 1.000 103 E CA 1.306 57.761 56.400 0.091 0.000 0.803 103 E CB 0.056 29.788 29.700 0.054 0.000 0.750 103 E HN 0.382 nan 8.360 nan 0.000 0.448 104 R N 0.372 120.909 120.500 0.062 0.000 2.080 104 R HA -0.162 4.178 4.340 -0.000 0.000 0.236 104 R C 2.511 178.882 176.300 0.119 0.000 1.137 104 R CA 1.834 57.970 56.100 0.061 0.000 0.943 104 R CB -0.381 29.925 30.300 0.009 0.000 0.846 104 R HN 0.321 nan 8.270 nan 0.000 0.431 105 E N 0.492 120.743 120.200 0.085 0.000 2.070 105 E HA -0.235 4.115 4.350 -0.000 0.000 0.197 105 E C 2.089 178.749 176.600 0.100 0.000 1.004 105 E CA 1.460 57.908 56.400 0.079 0.000 0.805 105 E CB -0.164 29.568 29.700 0.054 0.000 0.744 105 E HN 0.395 nan 8.360 nan 0.000 0.451 106 A N 1.249 124.137 122.820 0.112 0.000 1.877 106 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 106 A C 1.934 179.600 177.584 0.137 0.000 1.186 106 A CA 1.146 53.244 52.037 0.102 0.000 0.620 106 A CB -0.959 18.100 19.000 0.099 0.000 0.822 106 A HN 0.552 nan 8.150 nan 0.000 0.443 107 W N 1.300 122.601 121.300 0.002 0.000 2.402 107 W HA -0.089 4.571 4.660 -0.000 0.000 0.286 107 W C 0.864 177.384 176.519 0.001 0.000 1.221 107 W CA 1.569 58.915 57.345 0.001 0.000 1.257 107 W CB -0.323 29.138 29.460 0.001 0.000 1.120 107 W HN 0.379 nan 8.180 nan 0.000 0.551 108 N N 0.536 119.403 118.700 0.279 0.000 2.521 108 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 108 N C 1.313 176.872 175.510 0.083 0.000 1.146 108 N CA 0.807 53.965 53.050 0.180 0.000 0.893 108 N CB 0.004 38.571 38.487 0.134 0.000 0.975 108 N HN 0.349 nan 8.380 nan 0.000 0.451 109 K N 0.509 120.936 120.400 0.044 0.000 2.262 109 K HA 0.059 4.379 4.320 -0.000 0.000 0.200 109 K C 1.024 177.602 176.600 -0.037 0.000 1.058 109 K CA -0.113 56.178 56.287 0.007 0.000 0.974 109 K CB 0.632 33.136 32.500 0.005 0.000 0.910 109 K HN 0.045 nan 8.250 nan 0.000 0.484 110 K N 0.000 120.347 120.400 -0.088 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.178 56.287 -0.181 0.000 0.838 110 K CB 0.000 32.280 32.500 -0.367 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543