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 3h1l_1_S DATA FIRST_RESID 10 DATA SEQUENCE GRLMDRIRKW YYNAAGFNKY GLMRDDTLYE DDDVKEALKR LPKDLYNERM 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 0.000 174.917 174.900 0.029 0.000 0.946 10 G CA 0.000 45.114 45.100 0.023 0.000 0.502 11 R N -0.204 120.312 120.500 0.028 0.000 2.389 11 R HA 0.123 4.463 4.340 -0.000 0.000 0.210 11 R C 1.483 177.801 176.300 0.030 0.000 1.157 11 R CA 0.254 56.374 56.100 0.034 0.000 1.169 11 R CB -0.434 29.883 30.300 0.030 0.000 1.004 11 R HN 0.340 nan 8.270 nan 0.000 0.482 12 L N 0.559 121.798 121.223 0.026 0.000 2.121 12 L HA -0.023 4.317 4.340 -0.000 0.000 0.200 12 L C 1.938 178.826 176.870 0.030 0.000 1.132 12 L CA 1.347 56.198 54.840 0.020 0.000 0.782 12 L CB -0.377 41.690 42.059 0.013 0.000 0.940 12 L HN 0.241 nan 8.230 nan 0.000 0.458 13 M N -1.292 118.330 119.600 0.037 0.000 2.700 13 M HA -0.077 4.403 4.480 -0.000 0.000 0.249 13 M C 0.992 177.333 176.300 0.069 0.000 1.082 13 M CA 1.302 56.634 55.300 0.052 0.000 1.077 13 M CB -1.374 31.254 32.600 0.047 0.000 1.477 13 M HN 0.388 nan 8.290 nan 0.000 0.529 14 D N 2.240 122.679 120.400 0.066 0.000 2.348 14 D HA -0.045 4.595 4.640 -0.000 0.000 0.211 14 D C 1.960 178.306 176.300 0.076 0.000 0.998 14 D CA 0.686 54.740 54.000 0.090 0.000 0.873 14 D CB 0.305 41.155 40.800 0.084 0.000 0.925 14 D HN 0.723 nan 8.370 nan 0.000 0.524 15 R N -0.552 119.977 120.500 0.049 0.000 2.316 15 R HA 0.234 4.574 4.340 -0.000 0.000 0.201 15 R C 2.271 178.601 176.300 0.051 0.000 0.888 15 R CA -0.112 56.006 56.100 0.029 0.000 1.041 15 R CB -0.463 29.855 30.300 0.030 0.000 1.115 15 R HN 0.035 nan 8.270 nan 0.000 0.559 16 I N 1.684 122.303 120.570 0.082 0.000 2.179 16 I HA -0.180 3.990 4.170 -0.000 0.000 0.242 16 I C 2.472 178.730 176.117 0.235 0.000 1.088 16 I CA 1.390 62.797 61.300 0.179 0.000 1.357 16 I CB -0.225 37.859 38.000 0.140 0.000 1.051 16 I HN 0.173 nan 8.210 nan 0.000 0.409 17 R N 0.699 121.262 120.500 0.104 0.000 2.096 17 R HA -0.263 4.077 4.340 -0.000 0.000 0.240 17 R C 2.346 178.518 176.300 -0.213 0.000 1.139 17 R CA 1.859 57.989 56.100 0.050 0.000 0.952 17 R CB -0.339 30.011 30.300 0.083 0.000 0.854 17 R HN 0.280 nan 8.270 nan 0.000 0.436 18 K N -0.308 119.762 120.400 -0.551 0.000 2.147 18 K HA -0.211 4.109 4.320 -0.000 0.000 0.205 18 K C 1.869 178.362 176.600 -0.180 0.000 1.049 18 K CA 1.456 57.235 56.287 -0.847 0.000 0.936 18 K CB -0.181 31.966 32.500 -0.588 0.000 0.722 18 K HN 0.220 nan 8.250 nan 0.000 0.446 19 W N 0.512 121.734 121.300 -0.131 0.000 2.380 19 W HA -0.249 4.411 4.660 -0.000 0.000 0.317 19 W C 1.859 178.383 176.519 0.008 0.000 1.196 19 W CA 1.658 58.984 57.345 -0.032 0.000 1.307 19 W CB -0.955 28.507 29.460 0.003 0.000 1.157 19 W HN 0.132 nan 8.180 nan 0.000 0.483 20 Y N -0.031 120.144 120.300 -0.209 0.000 2.151 20 Y HA -0.376 4.174 4.550 -0.000 0.000 0.284 20 Y C 2.554 178.261 175.900 -0.321 0.000 1.166 20 Y CA 2.615 60.446 58.100 -0.449 0.000 1.163 20 Y CB -1.380 37.026 38.460 -0.091 0.000 0.974 20 Y HN 0.238 nan 8.280 nan 0.000 0.511 21 Y N 0.861 121.033 120.300 -0.213 0.000 2.165 21 Y HA -0.304 4.246 4.550 -0.000 0.000 0.286 21 Y C 2.137 177.775 175.900 -0.438 0.000 1.155 21 Y CA 2.133 60.094 58.100 -0.231 0.000 1.164 21 Y CB -0.426 37.996 38.460 -0.062 0.000 0.978 21 Y HN 0.172 nan 8.280 nan 0.000 0.513 22 N N 0.130 118.756 118.700 -0.124 0.000 2.409 22 N HA -0.061 4.679 4.740 -0.000 0.000 0.179 22 N C 1.825 177.088 175.510 -0.412 0.000 1.032 22 N CA 0.889 53.834 53.050 -0.175 0.000 0.898 22 N CB -0.189 38.275 38.487 -0.038 0.000 0.971 22 N HN 0.496 nan 8.380 nan 0.000 0.441 23 A N 1.518 123.937 122.820 -0.669 0.000 1.855 23 A HA 0.072 4.392 4.320 -0.000 0.000 0.215 23 A C 2.438 179.635 177.584 -0.645 0.000 1.191 23 A CA 1.612 53.189 52.037 -0.767 0.000 0.613 23 A CB -0.813 17.430 19.000 -1.262 0.000 0.829 23 A HN 0.259 nan 8.150 nan 0.000 0.442 24 A N -1.506 120.849 122.820 -0.776 0.000 1.859 24 A HA 0.192 4.512 4.320 -0.000 0.000 0.217 24 A C 2.363 179.711 177.584 -0.394 0.000 1.198 24 A CA 2.516 54.242 52.037 -0.520 0.000 0.629 24 A CB -1.385 17.399 19.000 -0.359 0.000 0.830 24 A HN 2.115 nan 8.150 nan 0.000 0.446 25 G N -2.172 106.274 108.800 -0.590 0.000 2.143 25 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.249 25 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.249 25 G C 0.564 175.245 174.900 -0.365 0.000 0.981 25 G CA 0.832 45.636 45.100 -0.492 0.000 0.665 25 G HN 1.293 nan 8.290 nan 0.000 0.528 26 F N 1.467 121.266 119.950 -0.251 0.000 2.502 26 F HA 0.069 4.596 4.527 -0.000 0.000 0.298 26 F C 1.927 177.668 175.800 -0.098 0.000 1.111 26 F CA 0.790 58.727 58.000 -0.104 0.000 1.445 26 F CB -0.614 38.301 39.000 -0.142 0.000 1.081 26 F HN 0.262 nan 8.300 nan 0.000 0.558 27 N N 1.824 120.280 118.700 -0.407 0.000 2.409 27 N HA -0.153 4.587 4.740 -0.000 0.000 0.179 27 N C 1.200 176.525 175.510 -0.308 0.000 1.032 27 N CA 0.766 53.708 53.050 -0.180 0.000 0.898 27 N CB -0.525 37.899 38.487 -0.105 0.000 0.971 27 N HN 0.424 nan 8.380 nan 0.000 0.441 28 K N -0.176 119.834 120.400 -0.650 0.000 2.360 28 K HA -0.087 4.233 4.320 -0.000 0.000 0.201 28 K C 0.726 176.879 176.600 -0.745 0.000 1.046 28 K CA 0.973 56.545 56.287 -1.193 0.000 0.945 28 K CB -0.142 31.560 32.500 -1.331 0.000 0.750 28 K HN 0.316 nan 8.250 nan 0.000 0.464 29 Y N -0.705 119.442 120.300 -0.254 0.000 2.478 29 Y HA 0.132 4.681 4.550 -0.000 0.000 0.261 29 Y C 1.411 177.281 175.900 -0.050 0.000 1.127 29 Y CA 0.309 58.334 58.100 -0.124 0.000 1.288 29 Y CB 1.106 39.510 38.460 -0.093 0.000 1.084 29 Y HN 0.183 nan 8.280 nan 0.000 0.530 30 G N 0.723 109.586 108.800 0.106 0.000 2.131 30 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.223 30 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.223 30 G C -0.302 174.697 174.900 0.165 0.000 0.990 30 G CA -0.233 44.948 45.100 0.136 0.000 0.671 30 G HN 0.195 nan 8.290 nan 0.000 0.521 31 L N 1.296 122.643 121.223 0.207 0.000 2.307 31 L HA 0.626 4.966 4.340 -0.000 0.000 0.282 31 L C 1.078 178.129 176.870 0.301 0.000 1.051 31 L CA -1.215 53.747 54.840 0.202 0.000 0.804 31 L CB 1.037 43.177 42.059 0.136 0.000 1.197 31 L HN 0.011 nan 8.230 nan 0.000 0.431 32 M N 2.064 121.816 119.600 0.254 0.000 2.228 32 M HA 0.143 4.623 4.480 -0.000 0.000 0.326 32 M C 1.366 177.737 176.300 0.117 0.000 1.122 32 M CA 0.165 55.637 55.300 0.286 0.000 1.161 32 M CB 0.220 32.984 32.600 0.274 0.000 1.437 32 M HN 0.629 nan 8.290 nan 0.000 0.465 33 R N 0.790 121.399 120.500 0.181 0.000 2.139 33 R HA -0.204 4.136 4.340 -0.000 0.000 0.243 33 R C 0.497 176.617 176.300 -0.300 0.000 1.145 33 R CA 2.151 58.125 56.100 -0.210 0.000 0.976 33 R CB 0.011 30.410 30.300 0.164 0.000 0.866 33 R HN 0.639 nan 8.270 nan 0.000 0.449 34 D N 0.136 120.410 120.400 -0.210 0.000 2.347 34 D HA -0.061 4.579 4.640 -0.000 0.000 0.215 34 D C 0.829 177.040 176.300 -0.148 0.000 0.976 34 D CA 0.681 54.507 54.000 -0.290 0.000 0.884 34 D CB -0.013 40.399 40.800 -0.646 0.000 0.915 34 D HN 0.242 nan 8.370 nan 0.000 0.526 35 D N -0.835 119.543 120.400 -0.035 0.000 2.317 35 D HA -0.066 4.574 4.640 -0.000 0.000 0.211 35 D C 1.947 178.206 176.300 -0.069 0.000 0.966 35 D CA 0.907 54.939 54.000 0.054 0.000 0.876 35 D CB -0.096 40.755 40.800 0.084 0.000 0.927 35 D HN 0.318 nan 8.370 nan 0.000 0.519 36 T N -1.974 112.465 114.554 -0.191 0.000 3.065 36 T HA 0.134 4.484 4.350 -0.000 0.000 0.252 36 T C 1.174 175.799 174.700 -0.126 0.000 1.099 36 T CA -0.302 61.672 62.100 -0.210 0.000 1.063 36 T CB -0.036 68.593 68.868 -0.398 0.000 0.948 36 T HN -0.025 nan 8.240 nan 0.000 0.506 37 L N 2.696 123.855 121.223 -0.106 0.000 2.559 37 L HA 0.109 4.449 4.340 -0.000 0.000 0.282 37 L C 0.404 177.282 176.870 0.012 0.000 1.232 37 L CA -0.580 54.232 54.840 -0.047 0.000 0.885 37 L CB 0.107 42.131 42.059 -0.059 0.000 1.131 37 L HN 0.385 nan 8.230 nan 0.000 0.498 38 Y N 3.764 124.030 120.300 -0.057 0.000 2.402 38 Y HA 0.036 4.586 4.550 -0.000 0.000 0.333 38 Y C 0.494 176.379 175.900 -0.026 0.000 1.076 38 Y CA -0.842 57.232 58.100 -0.043 0.000 1.299 38 Y CB 0.325 38.762 38.460 -0.038 0.000 1.197 38 Y HN 0.515 nan 8.280 nan 0.000 0.517 39 E N 5.927 125.798 120.200 -0.547 0.000 2.127 39 E HA -0.034 4.316 4.350 -0.000 0.000 0.295 39 E C -0.316 175.831 176.600 -0.755 0.000 1.155 39 E CA -0.031 56.058 56.400 -0.519 0.000 1.201 39 E CB -0.488 29.069 29.700 -0.238 0.000 1.083 39 E HN 0.717 nan 8.360 nan 0.000 0.472 40 D N 0.220 120.189 120.400 -0.718 0.000 2.403 40 D HA -0.035 4.605 4.640 -0.000 0.000 0.278 40 D C 0.669 176.837 176.300 -0.220 0.000 1.230 40 D CA -0.388 53.339 54.000 -0.454 0.000 1.062 40 D CB 0.506 41.163 40.800 -0.237 0.000 1.119 40 D HN -0.153 nan 8.370 nan 0.000 0.557 41 D N -0.889 119.441 120.400 -0.118 0.000 2.117 41 D HA -0.129 4.511 4.640 -0.000 0.000 0.197 41 D C 1.500 177.763 176.300 -0.062 0.000 0.987 41 D CA 1.151 55.108 54.000 -0.072 0.000 0.829 41 D CB -0.302 40.475 40.800 -0.038 0.000 0.961 41 D HN 0.417 nan 8.370 nan 0.000 0.460 42 D N 0.446 120.814 120.400 -0.054 0.000 2.084 42 D HA -0.093 4.547 4.640 -0.000 0.000 0.196 42 D C 2.366 178.642 176.300 -0.039 0.000 0.985 42 D CA 0.605 54.585 54.000 -0.034 0.000 0.826 42 D CB -0.303 40.485 40.800 -0.020 0.000 0.978 42 D HN 0.069 nan 8.370 nan 0.000 0.456 43 V N 1.873 121.749 119.914 -0.063 0.000 2.324 43 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 43 V C 2.443 178.508 176.094 -0.049 0.000 1.060 43 V CA 1.720 63.985 62.300 -0.058 0.000 1.042 43 V CB -0.505 31.254 31.823 -0.106 0.000 0.650 43 V HN 0.183 nan 8.190 nan 0.000 0.450 44 K N -0.289 120.067 120.400 -0.073 0.000 2.032 44 K HA -0.268 4.052 4.320 -0.000 0.000 0.209 44 K C 2.232 178.804 176.600 -0.047 0.000 1.048 44 K CA 1.876 58.129 56.287 -0.056 0.000 0.927 44 K CB -0.219 32.242 32.500 -0.066 0.000 0.712 44 K HN 0.460 nan 8.250 nan 0.000 0.441 45 E N 1.191 121.364 120.200 -0.046 0.000 2.031 45 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 45 E C 1.787 178.354 176.600 -0.055 0.000 0.994 45 E CA 1.644 58.016 56.400 -0.047 0.000 0.800 45 E CB -0.292 29.389 29.700 -0.032 0.000 0.752 45 E HN 0.251 nan 8.360 nan 0.000 0.447 46 A N 1.013 123.815 122.820 -0.030 0.000 1.859 46 A HA -0.247 4.073 4.320 -0.000 0.000 0.218 46 A C 2.405 179.926 177.584 -0.104 0.000 1.209 46 A CA 2.153 54.174 52.037 -0.027 0.000 0.639 46 A CB -1.274 17.751 19.000 0.042 0.000 0.835 46 A HN 0.385 nan 8.150 nan 0.000 0.450 47 L N -0.952 120.248 121.223 -0.039 0.000 2.197 47 L HA -0.265 4.075 4.340 -0.000 0.000 0.215 47 L C 2.424 179.219 176.870 -0.125 0.000 1.095 47 L CA 1.911 56.745 54.840 -0.009 0.000 0.764 47 L CB -0.482 41.629 42.059 0.087 0.000 0.897 47 L HN 0.416 nan 8.230 nan 0.000 0.436 48 K N -0.214 120.092 120.400 -0.158 0.000 2.365 48 K HA -0.047 4.273 4.320 -0.000 0.000 0.199 48 K C 1.889 178.344 176.600 -0.241 0.000 1.045 48 K CA 0.652 56.809 56.287 -0.217 0.000 0.962 48 K CB 0.044 32.454 32.500 -0.151 0.000 0.759 48 K HN 0.337 nan 8.250 nan 0.000 0.469 49 R N 0.478 120.817 120.500 -0.269 0.000 2.317 49 R HA 0.170 4.510 4.340 -0.000 0.000 0.208 49 R C 0.254 176.235 176.300 -0.532 0.000 0.914 49 R CA -0.077 55.823 56.100 -0.334 0.000 1.060 49 R CB 0.091 30.211 30.300 -0.300 0.000 1.015 49 R HN 0.074 nan 8.270 nan 0.000 0.498 50 L N 2.787 123.722 121.223 -0.480 0.000 2.453 50 L HA 0.151 4.491 4.340 -0.000 0.000 0.272 50 L C -1.995 174.776 176.870 -0.165 0.000 1.182 50 L CA -1.773 52.847 54.840 -0.367 0.000 0.858 50 L CB 0.289 42.281 42.059 -0.111 0.000 1.120 50 L HN -0.253 nan 8.230 nan 0.000 0.474 51 P HA 0.048 nan 4.420 nan 0.000 0.271 51 P C 0.192 177.500 177.300 0.014 0.000 1.216 51 P CA -0.329 62.772 63.100 0.001 0.000 0.776 51 P CB 0.765 32.502 31.700 0.061 0.000 0.881 52 K N 3.338 123.740 120.400 0.003 0.000 2.044 52 K HA -0.305 4.015 4.320 -0.000 0.000 0.224 52 K C 1.303 177.946 176.600 0.072 0.000 1.056 52 K CA 2.792 59.099 56.287 0.032 0.000 0.962 52 K CB -0.973 31.535 32.500 0.014 0.000 0.730 52 K HN 0.642 nan 8.250 nan 0.000 0.453 53 D N -0.115 120.308 120.400 0.039 0.000 2.097 53 D HA -0.200 4.440 4.640 -0.000 0.000 0.195 53 D C 2.034 178.338 176.300 0.006 0.000 0.989 53 D CA 1.486 55.499 54.000 0.022 0.000 0.827 53 D CB -0.573 40.234 40.800 0.011 0.000 0.966 53 D HN 0.317 nan 8.370 nan 0.000 0.456 54 L N -1.178 120.050 121.223 0.008 0.000 2.131 54 L HA -0.167 4.173 4.340 -0.000 0.000 0.210 54 L C 2.414 179.214 176.870 -0.117 0.000 1.092 54 L CA 1.148 55.953 54.840 -0.059 0.000 0.759 54 L CB -0.420 41.633 42.059 -0.010 0.000 0.903 54 L HN 0.119 nan 8.230 nan 0.000 0.435 55 Y N 0.722 120.936 120.300 -0.142 0.000 2.220 55 Y HA -0.146 4.404 4.550 -0.000 0.000 0.291 55 Y C 2.470 178.313 175.900 -0.095 0.000 1.129 55 Y CA 1.361 59.380 58.100 -0.134 0.000 1.161 55 Y CB -0.125 38.276 38.460 -0.097 0.000 0.997 55 Y HN 0.159 nan 8.280 nan 0.000 0.522 56 N N 0.586 119.259 118.700 -0.046 0.000 2.309 56 N HA -0.136 4.604 4.740 -0.000 0.000 0.182 56 N C 1.495 176.945 175.510 -0.100 0.000 1.018 56 N CA 1.455 54.447 53.050 -0.096 0.000 0.876 56 N CB -0.076 38.412 38.487 0.002 0.000 0.972 56 N HN 0.605 nan 8.380 nan 0.000 0.434 57 E N 0.550 120.692 120.200 -0.097 0.000 2.051 57 E HA -0.066 4.284 4.350 -0.000 0.000 0.189 57 E C 2.031 178.591 176.600 -0.067 0.000 0.979 57 E CA 0.360 56.731 56.400 -0.047 0.000 0.803 57 E CB -0.008 29.657 29.700 -0.059 0.000 0.761 57 E HN 0.225 nan 8.360 nan 0.000 0.451 58 R N 0.825 121.191 120.500 -0.222 0.000 2.127 58 R HA -0.195 4.145 4.340 -0.000 0.000 0.238 58 R C 2.180 178.369 176.300 -0.186 0.000 1.134 58 R CA 1.503 57.455 56.100 -0.247 0.000 0.975 58 R CB -0.155 29.896 30.300 -0.416 0.000 0.865 58 R HN 0.156 nan 8.270 nan 0.000 0.447 59 M N 0.001 119.443 119.600 -0.262 0.000 2.077 59 M HA -0.111 4.369 4.480 -0.000 0.000 0.261 59 M C 1.858 178.114 176.300 -0.072 0.000 1.070 59 M CA 1.646 56.806 55.300 -0.233 0.000 1.125 59 M CB -0.487 31.918 32.600 -0.326 0.000 1.339 59 M HN 0.220 nan 8.290 nan 0.000 0.409 60 F N 0.646 120.515 119.950 -0.135 0.000 2.126 60 F HA -0.189 4.338 4.527 -0.000 0.000 0.299 60 F C 2.211 177.982 175.800 -0.048 0.000 1.096 60 F CA 1.811 59.765 58.000 -0.076 0.000 1.255 60 F CB -0.425 38.541 39.000 -0.056 0.000 0.997 60 F HN 0.075 nan 8.300 nan 0.000 0.479 61 R N 0.303 120.775 120.500 -0.047 0.000 2.096 61 R HA -0.214 4.126 4.340 -0.000 0.000 0.240 61 R C 2.336 178.534 176.300 -0.170 0.000 1.139 61 R CA 2.243 58.279 56.100 -0.105 0.000 0.952 61 R CB -0.786 29.529 30.300 0.025 0.000 0.854 61 R HN 0.389 nan 8.270 nan 0.000 0.436 62 I N 0.640 121.129 120.570 -0.136 0.000 2.202 62 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 62 I C 2.658 178.673 176.117 -0.170 0.000 1.091 62 I CA 1.013 62.233 61.300 -0.133 0.000 1.368 62 I CB -0.275 37.660 38.000 -0.107 0.000 1.058 62 I HN 0.093 nan 8.210 nan 0.000 0.410 63 K N 1.055 121.342 120.400 -0.190 0.000 2.280 63 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 63 K C 2.187 178.640 176.600 -0.245 0.000 1.047 63 K CA 1.130 57.310 56.287 -0.179 0.000 0.942 63 K CB -0.082 32.342 32.500 -0.127 0.000 0.739 63 K HN 0.228 nan 8.250 nan 0.000 0.457 64 R N -0.069 120.198 120.500 -0.390 0.000 2.112 64 R HA 0.030 4.370 4.340 -0.000 0.000 0.216 64 R C 2.010 178.203 176.300 -0.179 0.000 1.080 64 R CA 0.960 56.825 56.100 -0.392 0.000 0.996 64 R CB -0.093 29.799 30.300 -0.681 0.000 0.902 64 R HN 0.136 nan 8.270 nan 0.000 0.449 65 A N 1.482 124.217 122.820 -0.142 0.000 1.933 65 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 65 A C 2.266 179.781 177.584 -0.115 0.000 1.175 65 A CA 0.964 52.968 52.037 -0.055 0.000 0.628 65 A CB -0.481 18.453 19.000 -0.110 0.000 0.814 65 A HN 0.286 nan 8.150 nan 0.000 0.444 66 L N -0.425 120.710 121.223 -0.147 0.000 2.046 66 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 66 L C 2.498 179.305 176.870 -0.105 0.000 1.077 66 L CA 1.743 56.498 54.840 -0.141 0.000 0.747 66 L CB -0.627 41.358 42.059 -0.123 0.000 0.896 66 L HN 0.500 nan 8.230 nan 0.000 0.432 67 D N 0.510 120.856 120.400 -0.091 0.000 2.178 67 D HA -0.172 4.468 4.640 -0.000 0.000 0.201 67 D C 2.288 178.564 176.300 -0.039 0.000 0.980 67 D CA 1.073 55.034 54.000 -0.065 0.000 0.842 67 D CB 0.207 40.968 40.800 -0.064 0.000 0.948 67 D HN 0.293 nan 8.370 nan 0.000 0.472 68 L N 0.146 121.366 121.223 -0.005 0.000 1.988 68 L HA -0.152 4.188 4.340 -0.000 0.000 0.207 68 L C 2.781 179.677 176.870 0.043 0.000 1.071 68 L CA 1.115 55.993 54.840 0.062 0.000 0.744 68 L CB -0.693 41.483 42.059 0.195 0.000 0.893 68 L HN 0.008 nan 8.230 nan 0.000 0.433 69 S N 0.162 115.874 115.700 0.020 0.000 2.420 69 S HA -0.187 4.283 4.470 -0.000 0.000 0.237 69 S C 1.835 176.282 174.600 -0.255 0.000 1.023 69 S CA 1.721 59.868 58.200 -0.088 0.000 0.991 69 S CB -0.293 62.798 63.200 -0.181 0.000 0.792 69 S HN 0.385 nan 8.310 nan 0.000 0.488 70 L N 0.007 121.114 121.223 -0.194 0.000 2.179 70 L HA 0.250 4.590 4.340 -0.000 0.000 0.208 70 L C 1.783 178.514 176.870 -0.232 0.000 1.096 70 L CA 1.630 56.339 54.840 -0.219 0.000 0.779 70 L CB -0.604 41.389 42.059 -0.111 0.000 0.922 70 L HN 0.016 nan 8.230 nan 0.000 0.443 71 K N -1.693 118.630 120.400 -0.129 0.000 2.365 71 K HA 0.043 4.363 4.320 -0.000 0.000 0.197 71 K C -0.195 176.451 176.600 0.077 0.000 1.042 71 K CA 0.535 56.812 56.287 -0.016 0.000 0.987 71 K CB -0.082 32.427 32.500 0.015 0.000 0.779 71 K HN 0.385 nan 8.250 nan 0.000 0.484 72 H N 0.103 119.198 119.070 0.041 0.000 2.931 72 H HA -0.113 4.443 4.556 -0.000 0.000 0.290 72 H C -0.337 175.011 175.328 0.033 0.000 1.264 72 H CA 0.479 56.553 56.048 0.042 0.000 1.140 72 H CB -0.967 28.811 29.762 0.025 0.000 1.343 72 H HN 0.122 nan 8.280 nan 0.000 0.403 73 R N -0.004 120.558 120.500 0.103 0.000 3.076 73 R HA 0.795 5.135 4.340 -0.000 0.000 0.239 73 R C 1.046 177.319 176.300 -0.045 0.000 1.392 73 R CA -0.466 55.660 56.100 0.044 0.000 1.044 73 R CB 1.646 31.972 30.300 0.043 0.000 1.389 73 R HN 0.275 nan 8.270 nan 0.000 0.498 74 I N -2.785 117.730 120.570 -0.092 0.000 3.352 74 I HA 0.485 4.655 4.170 -0.000 0.000 0.316 74 I C -0.809 175.280 176.117 -0.046 0.000 1.214 74 I CA -1.281 59.871 61.300 -0.247 0.000 0.934 74 I CB 1.490 39.251 38.000 -0.399 0.000 1.310 74 I HN 0.154 nan 8.210 nan 0.000 0.475 75 L N 1.781 122.995 121.223 -0.015 0.000 2.371 75 L HA 0.431 4.771 4.340 -0.000 0.000 0.272 75 L C -2.273 174.869 176.870 0.453 0.000 1.124 75 L CA -1.505 53.456 54.840 0.202 0.000 0.816 75 L CB 0.490 42.686 42.059 0.229 0.000 1.129 75 L HN 0.312 nan 8.230 nan 0.000 0.448 76 P HA -0.029 nan 4.420 nan 0.000 0.267 76 P C 0.367 177.603 177.300 -0.107 0.000 1.209 76 P CA -0.099 63.060 63.100 0.098 0.000 0.763 76 P CB 0.546 32.261 31.700 0.026 0.000 0.816 77 K N 4.030 124.119 120.400 -0.518 0.000 2.229 77 K HA -0.357 3.963 4.320 -0.000 0.000 0.213 77 K C 0.930 176.905 176.600 -1.042 0.000 1.038 77 K CA 2.436 57.759 56.287 -1.606 0.000 0.936 77 K CB -0.171 31.701 32.500 -1.047 0.000 0.771 77 K HN 0.410 nan 8.250 nan 0.000 0.480 78 E N 0.525 120.461 120.200 -0.439 0.000 2.058 78 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 78 E C 2.039 178.593 176.600 -0.076 0.000 0.997 78 E CA 1.912 58.186 56.400 -0.211 0.000 0.801 78 E CB -0.120 29.515 29.700 -0.108 0.000 0.746 78 E HN 0.563 nan 8.360 nan 0.000 0.450 79 Q N -0.232 119.586 119.800 0.030 0.000 2.482 79 Q HA -0.050 4.290 4.340 -0.000 0.000 0.209 79 Q C -0.302 175.889 176.000 0.318 0.000 0.961 79 Q CA -0.042 55.862 55.803 0.167 0.000 0.945 79 Q CB 0.002 28.846 28.738 0.176 0.000 1.012 79 Q HN 0.256 nan 8.270 nan 0.000 0.515 80 W N 1.640 122.952 121.300 0.021 0.000 2.193 80 W HA 0.059 4.719 4.660 -0.000 0.000 0.338 80 W C 0.511 177.071 176.519 0.067 0.000 1.310 80 W CA -1.266 56.098 57.345 0.031 0.000 1.243 80 W CB -0.074 29.390 29.460 0.007 0.000 1.165 80 W HN -0.233 nan 8.180 nan 0.000 0.566 81 V N 3.945 124.043 119.914 0.307 0.000 2.843 81 V HA 0.028 4.148 4.120 -0.000 0.000 0.305 81 V C 0.400 176.653 176.094 0.266 0.000 1.065 81 V CA -0.406 62.054 62.300 0.266 0.000 1.116 81 V CB 0.220 32.231 31.823 0.314 0.000 0.968 81 V HN 0.329 nan 8.190 nan 0.000 0.487 82 K N 2.389 122.876 120.400 0.144 0.000 2.244 82 K HA 0.286 4.606 4.320 -0.000 0.000 0.260 82 K C 0.350 176.847 176.600 -0.171 0.000 0.951 82 K CA -0.717 55.595 56.287 0.041 0.000 0.826 82 K CB 1.226 33.751 32.500 0.041 0.000 1.108 82 K HN 0.593 nan 8.250 nan 0.000 0.433 83 Y N 3.354 123.308 120.300 -0.577 0.000 2.181 83 Y HA -0.358 4.192 4.550 -0.000 0.000 0.279 83 Y C 1.622 177.287 175.900 -0.393 0.000 1.228 83 Y CA 2.380 59.939 58.100 -0.903 0.000 1.164 83 Y CB 0.210 38.295 38.460 -0.624 0.000 0.959 83 Y HN 0.683 nan 8.280 nan 0.000 0.521 84 E N -0.602 119.352 120.200 -0.410 0.000 2.400 84 E HA -0.056 4.294 4.350 -0.000 0.000 0.195 84 E C 0.939 177.414 176.600 -0.208 0.000 1.012 84 E CA 0.822 57.002 56.400 -0.367 0.000 0.875 84 E CB -0.327 29.270 29.700 -0.171 0.000 0.859 84 E HN 0.680 nan 8.360 nan 0.000 0.498 85 E N 1.352 121.475 120.200 -0.130 0.000 2.444 85 E HA 0.044 4.394 4.350 -0.000 0.000 0.191 85 E C -0.187 176.416 176.600 0.005 0.000 1.041 85 E CA -0.156 56.220 56.400 -0.039 0.000 0.883 85 E CB 0.275 29.980 29.700 0.007 0.000 1.024 85 E HN 0.141 nan 8.360 nan 0.000 0.470 86 D N 2.357 122.742 120.400 -0.026 0.000 2.339 86 D HA 0.026 4.666 4.640 -0.000 0.000 0.241 86 D C -0.487 175.851 176.300 0.064 0.000 1.183 86 D CA -0.172 53.881 54.000 0.088 0.000 0.859 86 D CB 0.620 41.532 40.800 0.187 0.000 1.067 86 D HN -0.203 nan 8.370 nan 0.000 0.484 87 K N 5.468 125.934 120.400 0.110 0.000 2.312 87 K HA 0.230 4.550 4.320 -0.000 0.000 0.287 87 K C -2.051 174.596 176.600 0.077 0.000 1.062 87 K CA -1.833 54.516 56.287 0.104 0.000 0.934 87 K CB 1.124 33.721 32.500 0.161 0.000 1.027 87 K HN 0.347 nan 8.250 nan 0.000 0.478 88 P HA 0.031 nan 4.420 nan 0.000 0.214 88 P C 0.384 177.626 177.300 -0.095 0.000 1.826 88 P CA -0.374 62.670 63.100 -0.093 0.000 0.977 88 P CB -0.410 31.262 31.700 -0.047 0.000 1.930 89 Y N 0.280 120.629 120.300 0.082 0.000 2.315 89 Y HA -0.110 4.440 4.550 -0.000 0.000 0.288 89 Y C 1.448 177.459 175.900 0.185 0.000 1.154 89 Y CA 0.916 59.085 58.100 0.115 0.000 1.229 89 Y CB -1.107 37.424 38.460 0.119 0.000 0.980 89 Y HN 0.090 nan 8.280 nan 0.000 0.540 90 L N 0.323 121.456 121.223 -0.151 0.000 2.425 90 L HA 0.175 4.515 4.340 -0.000 0.000 0.215 90 L C 2.322 179.246 176.870 0.091 0.000 1.065 90 L CA 1.286 56.212 54.840 0.143 0.000 0.842 90 L CB -0.596 41.464 42.059 0.002 0.000 1.033 90 L HN 0.261 nan 8.230 nan 0.000 0.474 91 E N 0.792 120.964 120.200 -0.045 0.000 2.136 91 E HA -0.255 4.095 4.350 -0.000 0.000 0.208 91 E C -0.789 175.807 176.600 -0.007 0.000 1.035 91 E CA 2.628 59.011 56.400 -0.029 0.000 0.838 91 E CB -0.926 28.745 29.700 -0.049 0.000 0.748 91 E HN 0.414 nan 8.360 nan 0.000 0.459 92 P HA -0.158 nan 4.420 nan 0.000 0.216 92 P C 0.934 178.191 177.300 -0.073 0.000 1.153 92 P CA 1.502 64.542 63.100 -0.100 0.000 0.844 92 P CB -0.259 31.319 31.700 -0.203 0.000 0.787 93 Y N 0.070 120.381 120.300 0.018 0.000 2.114 93 Y HA -0.179 4.371 4.550 -0.000 0.000 0.284 93 Y C 2.707 178.611 175.900 0.007 0.000 1.143 93 Y CA 0.589 58.700 58.100 0.019 0.000 1.135 93 Y CB -1.318 37.165 38.460 0.038 0.000 0.980 93 Y HN -0.155 nan 8.280 nan 0.000 0.499 94 L N 1.009 122.346 121.223 0.189 0.000 2.043 94 L HA -0.263 4.077 4.340 -0.000 0.000 0.212 94 L C 1.989 178.891 176.870 0.054 0.000 1.075 94 L CA 1.839 56.733 54.840 0.090 0.000 0.752 94 L CB -0.794 41.298 42.059 0.054 0.000 0.891 94 L HN 0.109 nan 8.230 nan 0.000 0.432 95 K N -0.729 119.694 120.400 0.039 0.000 2.074 95 K HA -0.269 4.051 4.320 -0.000 0.000 0.209 95 K C 2.055 178.669 176.600 0.023 0.000 1.048 95 K CA 1.792 58.090 56.287 0.019 0.000 0.926 95 K CB -0.148 32.353 32.500 0.002 0.000 0.713 95 K HN 0.389 nan 8.250 nan 0.000 0.444 96 E N 0.838 121.057 120.200 0.033 0.000 2.072 96 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 96 E C 1.802 178.423 176.600 0.036 0.000 0.985 96 E CA 1.061 57.480 56.400 0.033 0.000 0.801 96 E CB -0.093 29.635 29.700 0.046 0.000 0.750 96 E HN 0.001 nan 8.360 nan 0.000 0.452 97 V N 0.994 120.936 119.914 0.047 0.000 2.287 97 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 97 V C 2.396 178.502 176.094 0.020 0.000 1.053 97 V CA 2.012 64.331 62.300 0.032 0.000 1.027 97 V CB -0.490 31.352 31.823 0.032 0.000 0.646 97 V HN 0.355 nan 8.190 nan 0.000 0.447 98 I N -0.855 119.727 120.570 0.021 0.000 2.614 98 I HA -0.179 3.991 4.170 -0.000 0.000 0.258 98 I C 2.670 178.798 176.117 0.018 0.000 1.189 98 I CA 1.172 62.482 61.300 0.016 0.000 1.462 98 I CB -0.396 37.613 38.000 0.015 0.000 1.092 98 I HN 0.209 nan 8.210 nan 0.000 0.442 99 R N 1.151 121.663 120.500 0.019 0.000 2.057 99 R HA -0.126 4.214 4.340 -0.000 0.000 0.229 99 R C 2.189 178.501 176.300 0.019 0.000 1.136 99 R CA 1.383 57.494 56.100 0.019 0.000 0.952 99 R CB -0.034 30.276 30.300 0.017 0.000 0.848 99 R HN 0.313 nan 8.270 nan 0.000 0.430 100 E N -0.162 120.046 120.200 0.013 0.000 2.130 100 E HA -0.262 4.088 4.350 -0.000 0.000 0.196 100 E C 2.113 178.717 176.600 0.007 0.000 0.998 100 E CA 1.151 57.553 56.400 0.004 0.000 0.806 100 E CB -0.089 29.609 29.700 -0.003 0.000 0.738 100 E HN 0.225 nan 8.360 nan 0.000 0.459 101 R N 0.774 121.281 120.500 0.012 0.000 2.073 101 R HA -0.117 4.223 4.340 -0.000 0.000 0.234 101 R C 2.392 178.710 176.300 0.030 0.000 1.134 101 R CA 1.028 57.137 56.100 0.016 0.000 0.952 101 R CB -0.207 30.101 30.300 0.014 0.000 0.850 101 R HN 0.168 nan 8.270 nan 0.000 0.433 102 L N 0.591 121.833 121.223 0.033 0.000 2.127 102 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 102 L C 2.575 179.485 176.870 0.065 0.000 1.089 102 L CA 1.507 56.373 54.840 0.043 0.000 0.757 102 L CB -0.528 41.553 42.059 0.037 0.000 0.899 102 L HN 0.421 nan 8.230 nan 0.000 0.434 103 E N 0.629 120.868 120.200 0.066 0.000 2.017 103 E HA -0.244 4.106 4.350 -0.000 0.000 0.193 103 E C 2.353 179.038 176.600 0.142 0.000 0.997 103 E CA 1.223 57.685 56.400 0.103 0.000 0.804 103 E CB 0.038 29.774 29.700 0.060 0.000 0.757 103 E HN 0.330 nan 8.360 nan 0.000 0.448 104 R N 0.430 120.977 120.500 0.078 0.000 2.115 104 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 104 R C 2.507 178.887 176.300 0.134 0.000 1.133 104 R CA 2.120 58.271 56.100 0.085 0.000 0.935 104 R CB -0.503 29.813 30.300 0.028 0.000 0.853 104 R HN 0.353 nan 8.270 nan 0.000 0.433 105 E N 0.147 120.401 120.200 0.090 0.000 2.086 105 E HA -0.277 4.073 4.350 -0.000 0.000 0.205 105 E C 2.052 178.709 176.600 0.095 0.000 1.027 105 E CA 1.665 58.111 56.400 0.078 0.000 0.830 105 E CB -0.225 29.506 29.700 0.053 0.000 0.751 105 E HN 0.434 nan 8.360 nan 0.000 0.456 106 A N 1.139 124.024 122.820 0.107 0.000 1.902 106 A HA -0.188 4.132 4.320 -0.000 0.000 0.217 106 A C 1.902 179.554 177.584 0.113 0.000 1.181 106 A CA 1.044 53.136 52.037 0.091 0.000 0.623 106 A CB -0.935 18.117 19.000 0.088 0.000 0.818 106 A HN 0.555 nan 8.150 nan 0.000 0.443 107 W N 1.324 122.625 121.300 0.002 0.000 2.421 107 W HA -0.100 4.560 4.660 -0.000 0.000 0.270 107 W C 1.075 177.594 176.519 0.001 0.000 1.233 107 W CA 1.586 58.931 57.345 0.001 0.000 1.226 107 W CB -0.225 29.236 29.460 0.001 0.000 1.121 107 W HN 0.458 nan 8.180 nan 0.000 0.579 108 N N 0.161 118.993 118.700 0.221 0.000 2.395 108 N HA -0.073 4.667 4.740 -0.000 0.000 0.175 108 N C 1.503 177.046 175.510 0.054 0.000 1.029 108 N CA 0.811 53.948 53.050 0.144 0.000 0.897 108 N CB -0.210 38.352 38.487 0.124 0.000 0.991 108 N HN 0.278 nan 8.380 nan 0.000 0.441 109 K N 0.806 121.222 120.400 0.027 0.000 2.116 109 K HA 0.023 4.343 4.320 -0.000 0.000 0.203 109 K C 1.242 177.819 176.600 -0.037 0.000 1.052 109 K CA 0.369 56.656 56.287 -0.001 0.000 0.952 109 K CB 0.177 32.677 32.500 -0.001 0.000 0.729 109 K HN -0.030 nan 8.250 nan 0.000 0.446 110 K N 0.000 120.353 120.400 -0.079 0.000 2.780 110 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 110 K CA 0.000 56.192 56.287 -0.158 0.000 0.838 110 K CB 0.000 32.324 32.500 -0.294 0.000 1.064 110 K HN 0.000 nan 8.250 nan 0.000 0.543