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 1m1p_1_C DATA FIRST_RESID 3 DATA SEQUENCE QKLSDFHAES XGCESCHKDG TPSADGAFEF AQCQSCHGKL SEMDAVHKPH DATA SEQUENCE DGNLVCADCH AVHDMNVGQK PTCESCHDDG RTSASVL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 176.037 176.000 0.062 0.000 1.003 3 Q CA 0.000 55.841 55.803 0.063 0.000 1.022 3 Q CB 0.000 28.789 28.738 0.085 0.000 1.108 4 K N 1.502 121.945 120.400 0.071 0.000 2.295 4 K HA 0.344 4.664 4.320 -0.000 0.000 0.270 4 K C 1.226 177.876 176.600 0.084 0.000 1.011 4 K CA -0.616 55.709 56.287 0.063 0.000 0.953 4 K CB 1.356 33.896 32.500 0.066 0.000 0.956 4 K HN 0.730 nan 8.250 nan 0.000 0.477 5 L N 2.946 124.204 121.223 0.059 0.000 2.127 5 L HA -0.240 4.099 4.340 -0.000 0.000 0.211 5 L C 2.122 179.132 176.870 0.234 0.000 1.089 5 L CA 1.958 56.869 54.840 0.118 0.000 0.757 5 L CB -0.772 41.328 42.059 0.067 0.000 0.899 5 L HN 0.810 nan 8.230 nan 0.000 0.434 6 S N -1.521 114.182 115.700 0.006 0.000 2.356 6 S HA -0.194 4.276 4.470 -0.000 0.000 0.223 6 S C 1.725 176.363 174.600 0.063 0.000 1.032 6 S CA 1.231 59.354 58.200 -0.128 0.000 1.005 6 S CB -0.806 61.976 63.200 -0.697 0.000 0.867 6 S HN 0.511 nan 8.310 nan 0.000 0.449 7 D N 0.879 121.334 120.400 0.091 0.000 2.144 7 D HA -0.024 4.616 4.640 -0.000 0.000 0.200 7 D C 1.591 177.979 176.300 0.146 0.000 0.978 7 D CA 0.939 55.008 54.000 0.115 0.000 0.833 7 D CB -0.490 40.371 40.800 0.102 0.000 0.961 7 D HN 0.521 nan 8.370 nan 0.000 0.470 8 F N 1.356 121.327 119.950 0.035 0.000 2.095 8 F HA -0.241 4.286 4.527 0.000 0.000 0.298 8 F C 2.279 178.062 175.800 -0.029 0.000 1.104 8 F CA 1.750 59.745 58.000 -0.008 0.000 1.232 8 F CB -0.199 38.780 39.000 -0.035 0.000 0.987 8 F HN -0.021 nan 8.300 nan 0.000 0.475 9 H N -0.198 118.954 119.070 0.137 0.000 2.326 9 H HA 0.057 4.612 4.556 -0.000 0.000 0.301 9 H C 2.345 177.636 175.328 -0.061 0.000 1.081 9 H CA 1.415 57.471 56.048 0.012 0.000 1.334 9 H CB -0.680 29.133 29.762 0.085 0.000 1.385 9 H HN 0.336 nan 8.280 nan 0.000 0.504 10 A N 0.796 123.688 122.820 0.120 0.000 2.131 10 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 10 A C 2.315 179.899 177.584 -0.000 0.000 1.158 10 A CA 1.916 53.991 52.037 0.064 0.000 0.665 10 A CB -0.912 18.136 19.000 0.079 0.000 0.795 10 A HN 0.639 nan 8.150 nan 0.000 0.460 11 E N 0.417 120.580 120.200 -0.062 0.000 2.028 11 E HA -0.028 4.322 4.350 -0.000 0.000 0.191 11 E C 1.667 178.198 176.600 -0.115 0.000 0.988 11 E CA 1.252 57.591 56.400 -0.103 0.000 0.799 11 E CB -1.099 28.500 29.700 -0.168 0.000 0.755 11 E HN 0.942 nan 8.360 nan 0.000 0.447 15 C N -0.033 119.330 119.300 0.105 0.000 2.422 15 C HA 0.251 4.711 4.460 -0.000 0.000 0.279 15 C C 3.156 178.249 174.990 0.173 0.000 1.305 15 C CA 2.089 61.208 59.018 0.169 0.000 1.757 15 C CB -1.093 26.756 27.740 0.183 0.000 1.962 15 C HN 0.987 nan 8.230 nan 0.000 0.499 16 E N 0.567 120.843 120.200 0.126 0.000 2.478 16 E HA -0.103 4.247 4.350 -0.000 0.000 0.198 16 E C 1.795 178.463 176.600 0.113 0.000 1.046 16 E CA 1.124 57.601 56.400 0.128 0.000 0.870 16 E CB -0.748 29.008 29.700 0.094 0.000 0.818 16 E HN 0.707 nan 8.360 nan 0.000 0.527 17 S N -0.625 115.120 115.700 0.075 0.000 2.374 17 S HA -0.172 4.298 4.470 -0.000 0.000 0.227 17 S C 1.943 176.555 174.600 0.020 0.000 1.037 17 S CA 1.549 59.774 58.200 0.043 0.000 1.024 17 S CB -0.322 62.903 63.200 0.041 0.000 0.861 17 S HN 0.830 nan 8.310 nan 0.000 0.456 18 C N -0.706 118.582 119.300 -0.019 0.000 3.270 18 C HA 0.334 4.794 4.460 -0.000 0.000 0.369 18 C C 0.421 175.422 174.990 0.018 0.000 1.326 18 C CA -0.535 58.416 59.018 -0.110 0.000 1.846 18 C CB -0.387 27.145 27.740 -0.347 0.000 2.534 18 C HN 0.502 nan 8.230 nan 0.000 0.649 19 H N 1.320 120.532 119.070 0.237 0.000 2.489 19 H HA 0.347 4.903 4.556 -0.000 0.000 0.343 19 H C -0.386 175.007 175.328 0.108 0.000 1.086 19 H CA -0.434 55.739 56.048 0.208 0.000 1.198 19 H CB 1.230 31.057 29.762 0.108 0.000 1.490 19 H HN -0.005 nan 8.280 nan 0.000 0.504 20 K N 2.394 122.751 120.400 -0.071 0.000 2.416 20 K HA -0.016 4.304 4.320 -0.000 0.000 0.283 20 K C -0.059 176.474 176.600 -0.111 0.000 1.037 20 K CA 0.242 56.352 56.287 -0.295 0.000 0.995 20 K CB -0.050 31.914 32.500 -0.895 0.000 0.938 20 K HN 0.588 nan 8.250 nan 0.000 0.475 21 D N 3.406 123.783 120.400 -0.038 0.000 3.059 21 D HA -0.198 4.442 4.640 -0.000 0.000 0.220 21 D C 0.563 176.867 176.300 0.006 0.000 1.169 21 D CA 1.748 55.737 54.000 -0.019 0.000 0.902 21 D CB -1.423 39.346 40.800 -0.052 0.000 1.116 21 D HN 0.955 nan 8.370 nan 0.000 0.417 22 G N -1.325 107.512 108.800 0.061 0.000 2.153 22 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.252 22 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.252 22 G C 0.346 175.236 174.900 -0.017 0.000 0.994 22 G CA 0.776 45.925 45.100 0.082 0.000 0.698 22 G HN 0.584 nan 8.290 nan 0.000 0.521 23 T N 2.069 116.578 114.554 -0.075 0.000 2.861 23 T HA 0.621 4.970 4.350 -0.000 0.000 0.287 23 T C -2.561 171.971 174.700 -0.280 0.000 1.003 23 T CA -0.942 61.044 62.100 -0.191 0.000 0.977 23 T CB 2.917 71.719 68.868 -0.109 0.000 0.996 23 T HN 0.085 nan 8.240 nan 0.000 0.448 24 P HA 0.211 nan 4.420 nan 0.000 0.275 24 P C -0.240 177.034 177.300 -0.044 0.000 1.227 24 P CA -0.374 62.574 63.100 -0.254 0.000 0.781 24 P CB 0.635 32.194 31.700 -0.235 0.000 0.906 25 S N 1.608 117.355 115.700 0.078 0.000 2.614 25 S HA 0.389 4.859 4.470 -0.000 0.000 0.265 25 S C 1.500 176.131 174.600 0.052 0.000 1.303 25 S CA -0.026 58.209 58.200 0.058 0.000 1.000 25 S CB 0.733 64.007 63.200 0.124 0.000 0.935 25 S HN 0.499 nan 8.310 nan 0.000 0.551 26 A N 1.109 123.950 122.820 0.036 0.000 1.930 26 A HA -0.026 4.294 4.320 -0.000 0.000 0.217 26 A C 1.504 179.114 177.584 0.043 0.000 1.175 26 A CA 1.591 53.645 52.037 0.028 0.000 0.627 26 A CB -0.821 18.189 19.000 0.017 0.000 0.815 26 A HN 0.975 nan 8.150 nan 0.000 0.443 27 D N -4.034 116.405 120.400 0.064 0.000 2.469 27 D HA 0.317 4.957 4.640 -0.000 0.000 0.213 27 D C 1.054 177.405 176.300 0.084 0.000 1.135 27 D CA 0.798 54.836 54.000 0.062 0.000 0.834 27 D CB -0.407 40.427 40.800 0.056 0.000 1.009 27 D HN 0.749 nan 8.370 nan 0.000 0.507 28 G N 0.218 109.091 108.800 0.123 0.000 2.184 28 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.264 28 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.264 28 G C 1.281 176.299 174.900 0.197 0.000 0.975 28 G CA 0.569 45.762 45.100 0.155 0.000 0.642 28 G HN 0.775 nan 8.290 nan 0.000 0.536 29 A N -0.266 122.673 122.820 0.199 0.000 1.898 29 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 29 A C 1.961 179.690 177.584 0.241 0.000 1.181 29 A CA 2.049 54.224 52.037 0.230 0.000 0.620 29 A CB -0.434 18.677 19.000 0.185 0.000 0.819 29 A HN 1.119 nan 8.150 nan 0.000 0.442 30 F N 0.969 120.985 119.950 0.111 0.000 2.134 30 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 30 F C 2.143 177.990 175.800 0.079 0.000 1.097 30 F CA 2.279 60.328 58.000 0.083 0.000 1.264 30 F CB -0.146 38.901 39.000 0.079 0.000 1.001 30 F HN 0.268 nan 8.300 nan 0.000 0.479 31 E N -0.214 120.143 120.200 0.261 0.000 2.077 31 E HA -0.211 4.138 4.350 -0.000 0.000 0.193 31 E C 1.931 178.585 176.600 0.090 0.000 0.989 31 E CA 1.464 57.944 56.400 0.132 0.000 0.800 31 E CB -0.746 29.047 29.700 0.155 0.000 0.746 31 E HN 0.471 nan 8.360 nan 0.000 0.452 32 F N 1.110 121.052 119.950 -0.014 0.000 2.171 32 F HA -0.104 4.423 4.527 -0.000 0.000 0.300 32 F C 2.023 177.786 175.800 -0.062 0.000 1.090 32 F CA 1.219 59.206 58.000 -0.020 0.000 1.293 32 F CB -0.649 38.357 39.000 0.010 0.000 1.013 32 F HN 0.013 nan 8.300 nan 0.000 0.486 33 A N 0.147 122.823 122.820 -0.240 0.000 1.902 33 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 33 A C 2.167 179.542 177.584 -0.349 0.000 1.181 33 A CA 1.584 53.388 52.037 -0.389 0.000 0.623 33 A CB -0.684 18.106 19.000 -0.350 0.000 0.818 33 A HN 0.478 nan 8.150 nan 0.000 0.443 34 Q N -0.418 119.183 119.800 -0.332 0.000 2.079 34 Q HA -0.162 4.178 4.340 -0.000 0.000 0.200 34 Q C 2.444 178.367 176.000 -0.129 0.000 0.974 34 Q CA 1.666 57.322 55.803 -0.246 0.000 0.840 34 Q CB -0.951 27.650 28.738 -0.228 0.000 0.898 34 Q HN 0.772 nan 8.270 nan 0.000 0.430 35 C N 0.995 120.253 119.300 -0.069 0.000 2.401 35 C HA -0.168 4.292 4.460 -0.000 0.000 0.276 35 C C 2.678 177.694 174.990 0.043 0.000 1.233 35 C CA 0.841 59.890 59.018 0.051 0.000 1.753 35 C CB -1.032 26.775 27.740 0.112 0.000 2.029 35 C HN 0.551 nan 8.230 nan 0.000 0.478 36 Q N 0.154 119.883 119.800 -0.119 0.000 2.119 36 Q HA -0.150 4.190 4.340 -0.000 0.000 0.201 36 Q C 2.513 178.447 176.000 -0.111 0.000 0.972 36 Q CA 1.491 57.206 55.803 -0.147 0.000 0.847 36 Q CB -0.294 28.238 28.738 -0.343 0.000 0.903 36 Q HN 0.676 nan 8.270 nan 0.000 0.433 37 S N -0.296 115.320 115.700 -0.139 0.000 2.359 37 S HA -0.187 4.283 4.470 -0.000 0.000 0.224 37 S C 1.928 176.468 174.600 -0.100 0.000 1.035 37 S CA 1.259 59.386 58.200 -0.122 0.000 1.018 37 S CB -0.227 62.890 63.200 -0.138 0.000 0.876 37 S HN 0.516 nan 8.310 nan 0.000 0.448 38 C N 0.063 119.299 119.300 -0.108 0.000 2.492 38 C HA 0.204 4.664 4.460 -0.000 0.000 0.279 38 C C 2.385 177.233 174.990 -0.237 0.000 1.335 38 C CA 0.104 59.012 59.018 -0.184 0.000 1.734 38 C CB -1.150 26.440 27.740 -0.249 0.000 2.027 38 C HN 0.649 nan 8.230 nan 0.000 0.496 39 H N -0.272 118.777 119.070 -0.036 0.000 2.553 39 H HA 0.305 4.860 4.556 -0.000 0.000 0.276 39 H C 1.413 176.714 175.328 -0.044 0.000 0.979 39 H CA 1.354 57.382 56.048 -0.033 0.000 1.268 39 H CB 0.331 30.076 29.762 -0.029 0.000 1.450 39 H HN 0.562 nan 8.280 nan 0.000 0.527 40 G N 1.002 109.836 108.800 0.057 0.000 2.498 40 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.651 40 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.651 40 G C -1.080 173.826 174.900 0.010 0.000 1.284 40 G CA -0.831 44.277 45.100 0.014 0.000 0.950 40 G HN 0.149 nan 8.290 nan 0.000 0.511 41 K N -0.538 119.863 120.400 0.002 0.000 2.166 41 K HA 0.650 4.970 4.320 -0.000 0.000 0.245 41 K C 1.457 178.092 176.600 0.059 0.000 0.967 41 K CA -0.913 55.384 56.287 0.016 0.000 0.863 41 K CB 1.862 34.360 32.500 -0.004 0.000 1.107 41 K HN 0.333 nan 8.250 nan 0.000 0.436 42 L N 0.960 122.251 121.223 0.115 0.000 2.131 42 L HA -0.235 4.105 4.340 -0.000 0.000 0.210 42 L C 2.304 179.242 176.870 0.114 0.000 1.092 42 L CA 1.477 56.410 54.840 0.154 0.000 0.759 42 L CB -0.492 41.700 42.059 0.222 0.000 0.903 42 L HN 0.783 nan 8.230 nan 0.000 0.435 43 S N -1.043 114.707 115.700 0.084 0.000 2.419 43 S HA -0.166 4.304 4.470 -0.000 0.000 0.235 43 S C 1.496 176.124 174.600 0.046 0.000 1.019 43 S CA 1.400 59.636 58.200 0.060 0.000 0.982 43 S CB -0.281 62.945 63.200 0.045 0.000 0.789 43 S HN 0.440 nan 8.310 nan 0.000 0.490 44 E N 0.289 120.513 120.200 0.039 0.000 2.465 44 E HA 0.428 4.778 4.350 -0.000 0.000 0.195 44 E C 0.403 177.017 176.600 0.024 0.000 1.028 44 E CA -0.082 56.333 56.400 0.026 0.000 0.899 44 E CB -0.187 29.522 29.700 0.014 0.000 1.032 44 E HN 0.710 nan 8.360 nan 0.000 0.468 45 M N 1.115 120.740 119.600 0.040 0.000 2.513 45 M HA 0.338 4.818 4.480 -0.000 0.000 0.250 45 M C 0.475 176.816 176.300 0.068 0.000 1.145 45 M CA -0.899 54.417 55.300 0.027 0.000 0.948 45 M CB 0.541 33.144 32.600 0.004 0.000 1.405 45 M HN 0.113 nan 8.290 nan 0.000 0.546 46 D N 0.309 120.763 120.400 0.091 0.000 2.398 46 D HA 0.199 4.838 4.640 -0.000 0.000 0.264 46 D C 0.763 177.146 176.300 0.138 0.000 1.263 46 D CA -0.185 53.883 54.000 0.113 0.000 1.037 46 D CB 0.090 40.959 40.800 0.114 0.000 1.101 46 D HN 0.597 nan 8.370 nan 0.000 0.551 47 A N -0.742 122.136 122.820 0.098 0.000 2.067 47 A HA -0.010 4.310 4.320 -0.000 0.000 0.219 47 A C 2.200 179.826 177.584 0.070 0.000 1.158 47 A CA 1.193 53.268 52.037 0.064 0.000 0.661 47 A CB -0.728 18.293 19.000 0.035 0.000 0.801 47 A HN 0.345 nan 8.150 nan 0.000 0.452 48 V N -1.072 118.903 119.914 0.101 0.000 2.446 48 V HA -0.153 3.967 4.120 -0.000 0.000 0.244 48 V C 2.243 178.392 176.094 0.092 0.000 1.039 48 V CA 2.125 64.456 62.300 0.052 0.000 1.045 48 V CB -0.864 30.930 31.823 -0.049 0.000 0.681 48 V HN 0.695 nan 8.190 nan 0.000 0.459 49 H N 0.083 119.244 119.070 0.152 0.000 2.329 49 H HA -0.012 4.544 4.556 -0.000 0.000 0.306 49 H C 2.259 177.706 175.328 0.198 0.000 1.062 49 H CA 1.621 57.781 56.048 0.187 0.000 1.364 49 H CB -0.067 29.766 29.762 0.118 0.000 1.409 49 H HN 0.234 nan 8.280 nan 0.000 0.519 50 K N 0.434 120.972 120.400 0.230 0.000 2.074 50 K HA -0.111 4.209 4.320 -0.000 0.000 0.209 50 K C -0.892 175.736 176.600 0.047 0.000 1.048 50 K CA 1.482 57.845 56.287 0.127 0.000 0.926 50 K CB -0.627 31.922 32.500 0.081 0.000 0.713 50 K HN 0.246 nan 8.250 nan 0.000 0.444 51 P HA -0.109 nan 4.420 nan 0.000 0.223 51 P C -0.088 177.008 177.300 -0.340 0.000 1.144 51 P CA 1.284 64.248 63.100 -0.226 0.000 0.783 51 P CB 0.003 31.489 31.700 -0.358 0.000 0.771 52 H N -2.508 116.590 119.070 0.048 0.000 2.539 52 H HA 0.095 4.651 4.556 -0.000 0.000 0.269 52 H C 0.341 175.702 175.328 0.055 0.000 0.980 52 H CA -0.265 55.807 56.048 0.040 0.000 1.152 52 H CB -0.480 29.294 29.762 0.020 0.000 1.407 52 H HN 0.040 nan 8.280 nan 0.000 0.564 53 D N 0.494 120.971 120.400 0.127 0.000 2.368 53 D HA 0.121 4.761 4.640 -0.000 0.000 0.268 53 D C 1.369 177.724 176.300 0.092 0.000 1.298 53 D CA 1.318 55.393 54.000 0.126 0.000 0.938 53 D CB -0.138 40.722 40.800 0.099 0.000 1.101 53 D HN 0.551 nan 8.370 nan 0.000 0.509 54 G N 3.965 112.831 108.800 0.109 0.000 2.195 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.224 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.224 54 G C 0.919 175.849 174.900 0.050 0.000 0.990 54 G CA 0.393 45.540 45.100 0.078 0.000 0.639 54 G HN 0.643 nan 8.290 nan 0.000 0.514 55 N N -0.578 118.151 118.700 0.048 0.000 2.360 55 N HA 0.266 5.006 4.740 -0.000 0.000 0.211 55 N C 0.728 176.236 175.510 -0.003 0.000 1.147 55 N CA 0.017 53.082 53.050 0.025 0.000 0.866 55 N CB 0.792 39.298 38.487 0.031 0.000 1.206 55 N HN 0.425 nan 8.380 nan 0.000 0.478 56 L N 1.970 123.192 121.223 -0.002 0.000 2.323 56 L HA 0.543 4.883 4.340 -0.000 0.000 0.265 56 L C 0.048 176.746 176.870 -0.287 0.000 1.012 56 L CA -1.385 53.394 54.840 -0.101 0.000 0.820 56 L CB 2.412 44.432 42.059 -0.065 0.000 1.334 56 L HN -0.122 nan 8.230 nan 0.000 0.427 57 V N -2.485 117.138 119.914 -0.485 0.000 2.997 57 V HA 0.227 4.347 4.120 -0.000 0.000 0.311 57 V C 1.024 176.895 176.094 -0.371 0.000 1.066 57 V CA -0.558 61.156 62.300 -0.978 0.000 1.039 57 V CB 1.395 32.576 31.823 -1.070 0.000 1.081 57 V HN 1.033 nan 8.190 nan 0.000 0.467 58 C N 1.938 121.168 119.300 -0.117 0.000 2.401 58 C HA -0.069 4.391 4.460 -0.000 0.000 0.276 58 C C 2.986 178.028 174.990 0.087 0.000 1.233 58 C CA 1.468 60.569 59.018 0.138 0.000 1.753 58 C CB -1.900 25.999 27.740 0.265 0.000 2.029 58 C HN 1.093 nan 8.230 nan 0.000 0.478 59 A N 0.470 123.308 122.820 0.030 0.000 2.172 59 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 59 A C 1.654 179.225 177.584 -0.022 0.000 1.154 59 A CA 1.470 53.528 52.037 0.035 0.000 0.701 59 A CB -0.451 18.576 19.000 0.044 0.000 0.789 59 A HN 0.563 nan 8.150 nan 0.000 0.465 60 D N -0.816 119.535 120.400 -0.081 0.000 2.263 60 D HA -0.084 4.556 4.640 -0.000 0.000 0.208 60 D C 1.595 177.819 176.300 -0.127 0.000 0.971 60 D CA 1.210 55.148 54.000 -0.104 0.000 0.867 60 D CB -0.064 40.656 40.800 -0.134 0.000 0.929 60 D HN 0.510 nan 8.370 nan 0.000 0.492 61 C N -0.832 118.371 119.300 -0.162 0.000 2.378 61 C HA 0.100 4.560 4.460 -0.000 0.000 0.389 61 C C 0.907 175.738 174.990 -0.265 0.000 1.394 61 C CA -0.327 58.532 59.018 -0.265 0.000 2.275 61 C CB -0.210 27.269 27.740 -0.435 0.000 2.567 61 C HN 0.294 nan 8.230 nan 0.000 0.556 62 H N 1.760 120.801 119.070 -0.048 0.000 2.969 62 H HA 0.410 4.966 4.556 -0.000 0.000 0.269 62 H C 0.110 175.432 175.328 -0.010 0.000 1.223 62 H CA 0.178 56.211 56.048 -0.026 0.000 1.400 62 H CB 0.263 30.015 29.762 -0.016 0.000 1.500 62 H HN 0.367 nan 8.280 nan 0.000 0.486 63 A N 4.298 127.164 122.820 0.077 0.000 2.671 63 A HA 0.181 4.501 4.320 -0.000 0.000 0.306 63 A C 1.635 179.274 177.584 0.091 0.000 1.473 63 A CA -0.473 51.609 52.037 0.076 0.000 1.155 63 A CB -0.514 18.515 19.000 0.048 0.000 1.123 63 A HN 0.625 nan 8.150 nan 0.000 0.545 64 V N -0.148 119.817 119.914 0.085 0.000 2.667 64 V HA -0.132 3.988 4.120 -0.000 0.000 0.252 64 V C 1.492 177.557 176.094 -0.049 0.000 1.065 64 V CA 1.857 64.162 62.300 0.009 0.000 1.083 64 V CB -1.084 30.692 31.823 -0.079 0.000 0.692 64 V HN 0.856 nan 8.190 nan 0.000 0.468 65 H N 0.173 119.288 119.070 0.075 0.000 2.551 65 H HA 0.123 4.679 4.556 -0.000 0.000 0.266 65 H C 1.201 176.564 175.328 0.058 0.000 0.964 65 H CA 1.226 57.319 56.048 0.074 0.000 1.180 65 H CB 0.394 30.200 29.762 0.074 0.000 1.408 65 H HN 0.577 nan 8.280 nan 0.000 0.563 66 D N -0.075 120.410 120.400 0.141 0.000 2.380 66 D HA 0.082 4.722 4.640 -0.000 0.000 0.212 66 D C 0.630 176.966 176.300 0.060 0.000 1.021 66 D CA 0.321 54.375 54.000 0.090 0.000 0.884 66 D CB 0.951 41.793 40.800 0.070 0.000 1.001 66 D HN 0.222 nan 8.370 nan 0.000 0.506 67 M N 1.157 120.790 119.600 0.054 0.000 2.363 67 M HA 0.227 4.707 4.480 -0.000 0.000 0.343 67 M C -0.033 176.283 176.300 0.027 0.000 1.165 67 M CA -0.687 54.635 55.300 0.037 0.000 1.046 67 M CB 1.575 34.200 32.600 0.042 0.000 1.648 67 M HN -0.296 nan 8.290 nan 0.000 0.452 68 N N 0.817 119.525 118.700 0.014 0.000 2.424 68 N HA 0.244 4.984 4.740 -0.000 0.000 0.257 68 N C -0.752 174.734 175.510 -0.040 0.000 1.250 68 N CA -0.391 52.658 53.050 -0.001 0.000 0.946 68 N CB 0.690 39.176 38.487 -0.000 0.000 1.175 68 N HN 0.354 nan 8.380 nan 0.000 0.477 69 V N 0.742 120.606 119.914 -0.084 0.000 2.617 69 V HA 0.204 4.324 4.120 -0.000 0.000 0.304 69 V C 1.583 177.600 176.094 -0.129 0.000 1.040 69 V CA 1.345 63.525 62.300 -0.201 0.000 1.149 69 V CB 0.089 31.735 31.823 -0.295 0.000 0.914 69 V HN 1.012 nan 8.190 nan 0.000 0.487 70 G N 3.291 112.010 108.800 -0.134 0.000 2.253 70 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.251 70 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.251 70 G C 0.392 175.271 174.900 -0.035 0.000 0.998 70 G CA 0.402 45.458 45.100 -0.074 0.000 0.621 70 G HN 0.816 nan 8.290 nan 0.000 0.524 71 Q N 1.361 121.145 119.800 -0.026 0.000 2.307 71 Q HA 0.465 4.805 4.340 -0.000 0.000 0.259 71 Q C -0.007 175.996 176.000 0.005 0.000 0.998 71 Q CA -0.239 55.559 55.803 -0.008 0.000 0.923 71 Q CB 0.244 28.980 28.738 -0.004 0.000 1.196 71 Q HN 0.453 nan 8.270 nan 0.000 0.416 72 K N 5.316 125.714 120.400 -0.004 0.000 2.234 72 K HA 0.355 4.675 4.320 -0.000 0.000 0.282 72 K C -2.303 174.265 176.600 -0.053 0.000 1.039 72 K CA -1.740 54.540 56.287 -0.012 0.000 0.928 72 K CB 0.669 33.161 32.500 -0.013 0.000 1.039 72 K HN 0.504 nan 8.250 nan 0.000 0.470 73 P HA -0.065 nan 4.420 nan 0.000 0.267 73 P C -0.289 176.941 177.300 -0.118 0.000 1.200 73 P CA 0.005 63.008 63.100 -0.162 0.000 0.772 73 P CB 0.528 32.033 31.700 -0.325 0.000 0.855 74 T N -1.171 113.329 114.554 -0.090 0.000 2.910 74 T HA 0.358 4.708 4.350 -0.000 0.000 0.279 74 T C 0.525 175.192 174.700 -0.054 0.000 0.989 74 T CA -0.434 61.630 62.100 -0.061 0.000 0.968 74 T CB 0.613 69.458 68.868 -0.038 0.000 1.135 74 T HN 0.432 nan 8.240 nan 0.000 0.562 75 C N 0.397 119.688 119.300 -0.015 0.000 3.392 75 C HA 0.291 4.751 4.460 -0.000 0.000 0.301 75 C C 2.311 177.343 174.990 0.070 0.000 1.354 75 C CA -0.084 58.961 59.018 0.044 0.000 1.732 75 C CB -0.646 27.132 27.740 0.062 0.000 2.269 75 C HN 1.009 nan 8.230 nan 0.000 0.673 76 E N 2.581 122.795 120.200 0.025 0.000 2.418 76 E HA -0.120 4.230 4.350 -0.000 0.000 0.197 76 E C 1.568 178.167 176.600 -0.002 0.000 1.026 76 E CA 1.651 58.064 56.400 0.022 0.000 0.862 76 E CB -0.483 29.222 29.700 0.008 0.000 0.799 76 E HN 0.668 nan 8.360 nan 0.000 0.518 77 S N -0.599 115.087 115.700 -0.023 0.000 2.481 77 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 77 S C 1.753 176.309 174.600 -0.073 0.000 0.996 77 S CA 0.736 58.909 58.200 -0.044 0.000 0.942 77 S CB -0.382 62.788 63.200 -0.050 0.000 0.768 77 S HN 0.389 nan 8.310 nan 0.000 0.520 78 C N -0.022 119.213 119.300 -0.108 0.000 3.919 78 C HA 0.443 4.903 4.460 -0.000 0.000 0.422 78 C C 0.158 174.946 174.990 -0.337 0.000 1.533 78 C CA -0.621 58.258 59.018 -0.232 0.000 2.014 78 C CB -0.501 27.039 27.740 -0.334 0.000 2.967 78 C HN 0.560 nan 8.230 nan 0.000 0.692 79 H N 1.235 120.300 119.070 -0.007 0.000 2.529 79 H HA 0.273 4.829 4.556 -0.000 0.000 0.348 79 H C -0.642 174.681 175.328 -0.008 0.000 1.079 79 H CA -0.121 55.925 56.048 -0.003 0.000 1.198 79 H CB 1.482 31.246 29.762 0.002 0.000 1.521 79 H HN 0.149 nan 8.280 nan 0.000 0.514 80 D N 0.704 121.170 120.400 0.110 0.000 2.369 80 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 80 D C 1.027 177.354 176.300 0.046 0.000 1.077 80 D CA 0.262 54.295 54.000 0.055 0.000 0.842 80 D CB 0.349 41.167 40.800 0.031 0.000 0.947 80 D HN 0.608 nan 8.370 nan 0.000 0.509 81 D N -0.313 120.120 120.400 0.055 0.000 2.328 81 D HA 0.081 4.721 4.640 -0.000 0.000 0.221 81 D C 1.528 177.833 176.300 0.007 0.000 1.072 81 D CA 0.377 54.390 54.000 0.022 0.000 0.850 81 D CB -0.101 40.706 40.800 0.011 0.000 0.922 81 D HN 0.115 nan 8.370 nan 0.000 0.516 82 G N 1.525 110.333 108.800 0.013 0.000 2.148 82 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.254 82 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.254 82 G C 0.348 175.240 174.900 -0.014 0.000 0.981 82 G CA 0.186 45.287 45.100 0.001 0.000 0.670 82 G HN 0.771 nan 8.290 nan 0.000 0.528 83 R N 0.072 120.553 120.500 -0.031 0.000 2.734 83 R HA 0.497 4.837 4.340 -0.000 0.000 0.266 83 R C 0.308 176.582 176.300 -0.043 0.000 1.044 83 R CA 0.689 56.754 56.100 -0.058 0.000 1.128 83 R CB 0.213 30.437 30.300 -0.126 0.000 1.010 83 R HN 0.571 nan 8.270 nan 0.000 0.461 84 T N -1.829 112.700 114.554 -0.042 0.000 2.887 84 T HA 0.208 4.558 4.350 -0.000 0.000 0.292 84 T C 1.126 175.803 174.700 -0.039 0.000 1.087 84 T CA -0.404 61.675 62.100 -0.035 0.000 1.009 84 T CB 1.668 70.521 68.868 -0.025 0.000 1.203 84 T HN 0.653 nan 8.240 nan 0.000 0.518 85 S N 0.710 116.388 115.700 -0.037 0.000 2.382 85 S HA -0.086 4.384 4.470 -0.000 0.000 0.228 85 S C 2.379 176.971 174.600 -0.014 0.000 1.027 85 S CA 0.932 59.114 58.200 -0.030 0.000 0.991 85 S CB -1.243 61.939 63.200 -0.030 0.000 0.823 85 S HN 1.119 nan 8.310 nan 0.000 0.469 86 A N 2.448 125.260 122.820 -0.013 0.000 1.902 86 A HA -0.066 4.254 4.320 -0.000 0.000 0.217 86 A C 2.585 180.163 177.584 -0.010 0.000 1.181 86 A CA 2.265 54.298 52.037 -0.007 0.000 0.623 86 A CB -1.388 17.608 19.000 -0.007 0.000 0.818 86 A HN 0.889 nan 8.150 nan 0.000 0.443 87 S N -0.741 114.948 115.700 -0.018 0.000 2.402 87 S HA -0.079 4.391 4.470 -0.000 0.000 0.229 87 S C 1.684 176.270 174.600 -0.023 0.000 1.021 87 S CA 1.464 59.652 58.200 -0.021 0.000 0.974 87 S CB -0.567 62.617 63.200 -0.027 0.000 0.800 87 S HN 0.235 nan 8.310 nan 0.000 0.484 88 V N 1.392 121.291 119.914 -0.025 0.000 2.535 88 V HA 0.237 4.357 4.120 -0.000 0.000 0.246 88 V C 1.546 177.636 176.094 -0.006 0.000 1.045 88 V CA 0.651 62.936 62.300 -0.024 0.000 1.058 88 V CB -0.612 31.191 31.823 -0.033 0.000 0.689 88 V HN 0.404 nan 8.190 nan 0.000 0.461 89 L N 0.000 121.224 121.223 0.002 0.000 2.949 89 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 89 L CA 0.000 54.848 54.840 0.014 0.000 0.813 89 L CB 0.000 42.073 42.059 0.024 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502