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 3kaw_1_H DATA FIRST_RESID 32 DATA SEQUENCE APEERCRLAA QACIRACERY LALCTESSRE QRQHAGDCAD LCRLAALLLE DATA SEQUENCE RRSPWAPAAC ELAARYALAC AERCDGDEPL ERECAGACRR FVEACRPLL 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 32 A HA 0.000 nan 4.320 nan 0.000 0.244 32 A C 0.000 177.588 177.584 0.007 0.000 1.274 32 A CA 0.000 52.040 52.037 0.005 0.000 0.836 32 A CB 0.000 19.004 19.000 0.006 0.000 0.831 33 P HA -0.132 nan 4.420 nan 0.000 0.220 33 P C 0.764 178.068 177.300 0.006 0.000 1.148 33 P CA 1.505 64.605 63.100 0.001 0.000 0.803 33 P CB 0.401 32.098 31.700 -0.004 0.000 0.782 34 E N 0.244 120.451 120.200 0.011 0.000 2.106 34 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 34 E C 2.112 178.730 176.600 0.030 0.000 0.984 34 E CA 1.050 57.462 56.400 0.020 0.000 0.806 34 E CB -0.653 29.059 29.700 0.019 0.000 0.750 34 E HN 0.272 nan 8.360 nan 0.000 0.458 35 E N 1.141 121.356 120.200 0.024 0.000 2.072 35 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 35 E C 1.960 178.581 176.600 0.035 0.000 0.985 35 E CA 1.485 57.902 56.400 0.028 0.000 0.801 35 E CB -0.081 29.631 29.700 0.020 0.000 0.750 35 E HN 0.293 nan 8.360 nan 0.000 0.452 36 R N -0.084 120.433 120.500 0.029 0.000 2.120 36 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 36 R C 2.503 178.834 176.300 0.051 0.000 1.123 36 R CA 1.453 57.573 56.100 0.032 0.000 0.975 36 R CB -1.385 28.925 30.300 0.018 0.000 0.866 36 R HN 0.329 nan 8.270 nan 0.000 0.446 37 C N 1.033 120.364 119.300 0.051 0.000 2.466 37 C HA 0.070 4.530 4.460 -0.000 0.000 0.278 37 C C 2.991 178.080 174.990 0.165 0.000 1.288 37 C CA 0.681 59.748 59.018 0.082 0.000 1.722 37 C CB -0.945 26.818 27.740 0.038 0.000 2.017 37 C HN 0.646 nan 8.230 nan 0.000 0.488 38 R N -0.097 120.472 120.500 0.115 0.000 2.081 38 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 38 R C 2.039 178.394 176.300 0.091 0.000 1.131 38 R CA 1.713 57.876 56.100 0.106 0.000 0.960 38 R CB -0.370 29.970 30.300 0.066 0.000 0.856 38 R HN 0.456 nan 8.270 nan 0.000 0.436 39 L N 0.583 121.852 121.223 0.077 0.000 2.017 39 L HA -0.081 4.258 4.340 -0.000 0.000 0.208 39 L C 2.588 179.507 176.870 0.081 0.000 1.073 39 L CA 2.019 56.896 54.840 0.061 0.000 0.745 39 L CB -0.678 41.410 42.059 0.048 0.000 0.894 39 L HN 0.265 nan 8.230 nan 0.000 0.432 40 A N -0.791 122.106 122.820 0.128 0.000 1.933 40 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 40 A C 2.479 180.189 177.584 0.210 0.000 1.175 40 A CA 1.722 53.870 52.037 0.185 0.000 0.628 40 A CB -0.901 18.239 19.000 0.234 0.000 0.814 40 A HN 0.403 nan 8.150 nan 0.000 0.444 41 A N -0.951 122.003 122.820 0.222 0.000 1.845 41 A HA -0.219 4.101 4.320 -0.000 0.000 0.215 41 A C 2.124 179.630 177.584 -0.129 0.000 1.195 41 A CA 2.000 53.977 52.037 -0.100 0.000 0.616 41 A CB -0.671 18.338 19.000 0.014 0.000 0.832 41 A HN 0.497 nan 8.150 nan 0.000 0.443 42 Q N -0.588 119.194 119.800 -0.031 0.000 2.135 42 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 42 Q C 2.215 178.198 176.000 -0.028 0.000 0.981 42 Q CA 1.978 57.763 55.803 -0.030 0.000 0.856 42 Q CB -0.508 28.229 28.738 -0.001 0.000 0.902 42 Q HN 0.673 nan 8.270 nan 0.000 0.425 43 A N -0.739 122.078 122.820 -0.004 0.000 1.972 43 A HA -0.208 4.112 4.320 -0.000 0.000 0.219 43 A C 2.305 179.880 177.584 -0.014 0.000 1.169 43 A CA 1.423 53.463 52.037 0.005 0.000 0.635 43 A CB -1.156 17.863 19.000 0.032 0.000 0.810 43 A HN 0.610 nan 8.150 nan 0.000 0.446 44 C N -0.333 118.934 119.300 -0.055 0.000 2.457 44 C HA -0.016 4.444 4.460 -0.000 0.000 0.278 44 C C 2.504 177.438 174.990 -0.093 0.000 1.309 44 C CA 0.811 59.773 59.018 -0.093 0.000 1.735 44 C CB -1.180 26.413 27.740 -0.245 0.000 1.992 44 C HN 0.559 nan 8.230 nan 0.000 0.493 45 I N 1.225 121.731 120.570 -0.107 0.000 2.099 45 I HA -0.182 3.988 4.170 -0.000 0.000 0.239 45 I C 2.720 178.820 176.117 -0.028 0.000 1.066 45 I CA 1.793 63.050 61.300 -0.072 0.000 1.324 45 I CB -1.666 36.296 38.000 -0.064 0.000 1.037 45 I HN 0.417 nan 8.210 nan 0.000 0.401 46 R N 0.675 121.164 120.500 -0.018 0.000 2.096 46 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 46 R C 2.398 178.708 176.300 0.016 0.000 1.139 46 R CA 1.820 57.921 56.100 0.002 0.000 0.952 46 R CB -0.537 29.765 30.300 0.004 0.000 0.854 46 R HN 0.449 nan 8.270 nan 0.000 0.436 47 A N 0.557 123.384 122.820 0.012 0.000 1.902 47 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 47 A C 2.442 180.058 177.584 0.053 0.000 1.181 47 A CA 1.599 53.652 52.037 0.026 0.000 0.623 47 A CB -0.819 18.185 19.000 0.008 0.000 0.818 47 A HN 0.481 nan 8.150 nan 0.000 0.443 48 C N -0.675 118.646 119.300 0.035 0.000 2.440 48 C HA -0.045 4.415 4.460 -0.000 0.000 0.278 48 C C 2.636 177.696 174.990 0.116 0.000 1.295 48 C CA 1.039 60.102 59.018 0.075 0.000 1.738 48 C CB -1.256 26.501 27.740 0.029 0.000 1.987 48 C HN 0.680 nan 8.230 nan 0.000 0.492 49 E N 0.468 120.706 120.200 0.062 0.000 2.072 49 E HA -0.204 4.146 4.350 -0.000 0.000 0.191 49 E C 2.271 178.905 176.600 0.055 0.000 0.985 49 E CA 0.840 57.269 56.400 0.048 0.000 0.801 49 E CB -0.176 29.536 29.700 0.021 0.000 0.750 49 E HN 0.491 nan 8.360 nan 0.000 0.452 50 R N 0.283 120.823 120.500 0.066 0.000 2.080 50 R HA -0.217 4.123 4.340 -0.000 0.000 0.236 50 R C 2.284 178.636 176.300 0.088 0.000 1.137 50 R CA 1.582 57.720 56.100 0.063 0.000 0.943 50 R CB -0.482 29.857 30.300 0.066 0.000 0.846 50 R HN 0.239 nan 8.270 nan 0.000 0.431 51 Y N 0.419 120.719 120.300 0.001 0.000 2.145 51 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 51 Y C 1.856 177.757 175.900 0.002 0.000 1.145 51 Y CA 1.738 59.840 58.100 0.002 0.000 1.148 51 Y CB -0.313 38.151 38.460 0.006 0.000 0.981 51 Y HN 0.102 nan 8.280 nan 0.000 0.507 52 L N -0.249 120.986 121.223 0.020 0.000 2.042 52 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 52 L C 2.075 178.871 176.870 -0.124 0.000 1.076 52 L CA 1.570 56.362 54.840 -0.080 0.000 0.749 52 L CB -0.511 41.568 42.059 0.033 0.000 0.893 52 L HN 0.402 nan 8.230 nan 0.000 0.432 53 A N -2.090 120.689 122.820 -0.069 0.000 2.460 53 A HA 0.302 4.622 4.320 -0.000 0.000 0.258 53 A C 1.042 178.587 177.584 -0.065 0.000 1.300 53 A CA 0.070 52.071 52.037 -0.060 0.000 0.913 53 A CB 0.204 19.187 19.000 -0.027 0.000 1.031 53 A HN 0.378 nan 8.150 nan 0.000 0.512 54 L N -2.372 118.794 121.223 -0.095 0.000 3.316 54 L HA 0.237 4.577 4.340 -0.000 0.000 0.300 54 L C 0.656 177.464 176.870 -0.102 0.000 1.128 54 L CA 0.220 55.017 54.840 -0.072 0.000 1.111 54 L CB 0.149 42.192 42.059 -0.028 0.000 1.687 54 L HN 0.351 nan 8.230 nan 0.000 0.594 55 C N 0.407 119.585 119.300 -0.203 0.000 2.585 55 C HA 0.319 4.779 4.460 -0.000 0.000 0.406 55 C C 1.873 176.752 174.990 -0.184 0.000 1.312 55 C CA 0.298 59.186 59.018 -0.216 0.000 1.924 55 C CB 0.191 27.660 27.740 -0.453 0.000 2.578 55 C HN 0.508 nan 8.230 nan 0.000 0.580 56 T N 3.521 118.015 114.554 -0.101 0.000 3.065 56 T HA 0.037 4.387 4.350 -0.000 0.000 0.252 56 T C 1.057 175.721 174.700 -0.061 0.000 1.099 56 T CA 0.818 62.874 62.100 -0.074 0.000 1.063 56 T CB -0.011 68.831 68.868 -0.043 0.000 0.948 56 T HN 0.761 nan 8.240 nan 0.000 0.506 57 E N 1.642 121.810 120.200 -0.054 0.000 2.481 57 E HA 0.154 4.504 4.350 -0.000 0.000 0.198 57 E C 0.829 177.415 176.600 -0.023 0.000 1.027 57 E CA -0.198 56.187 56.400 -0.024 0.000 0.900 57 E CB 0.176 29.879 29.700 0.004 0.000 0.993 57 E HN 0.453 nan 8.360 nan 0.000 0.482 58 S N 0.166 115.819 115.700 -0.077 0.000 2.579 58 S HA 0.296 4.766 4.470 -0.000 0.000 0.275 58 S C 0.610 175.194 174.600 -0.027 0.000 1.345 58 S CA -0.513 57.653 58.200 -0.057 0.000 1.031 58 S CB 1.058 64.111 63.200 -0.245 0.000 0.892 58 S HN 0.104 nan 8.310 nan 0.000 0.529 59 S N 1.387 117.094 115.700 0.011 0.000 2.745 59 S HA 0.438 4.907 4.470 -0.000 0.000 0.292 59 S C 1.075 175.681 174.600 0.010 0.000 1.133 59 S CA -0.715 57.488 58.200 0.004 0.000 0.998 59 S CB 1.116 64.321 63.200 0.007 0.000 1.087 59 S HN 0.979 nan 8.310 nan 0.000 0.551 60 R N 0.230 120.736 120.500 0.009 0.000 2.115 60 R HA 0.010 4.350 4.340 -0.000 0.000 0.230 60 R C 1.448 177.771 176.300 0.040 0.000 1.111 60 R CA 1.498 57.608 56.100 0.017 0.000 0.976 60 R CB -0.632 29.675 30.300 0.011 0.000 0.870 60 R HN 0.638 nan 8.270 nan 0.000 0.445 61 E N 1.092 121.313 120.200 0.035 0.000 2.051 61 E HA -0.158 4.192 4.350 -0.000 0.000 0.192 61 E C 2.140 178.777 176.600 0.063 0.000 0.991 61 E CA 1.786 58.218 56.400 0.053 0.000 0.799 61 E CB -0.006 29.696 29.700 0.005 0.000 0.748 61 E HN 0.501 nan 8.360 nan 0.000 0.449 62 Q N -0.218 119.599 119.800 0.027 0.000 2.119 62 Q HA -0.082 4.258 4.340 -0.000 0.000 0.201 62 Q C 2.210 178.330 176.000 0.200 0.000 0.972 62 Q CA 0.989 56.836 55.803 0.073 0.000 0.847 62 Q CB -0.094 28.728 28.738 0.139 0.000 0.903 62 Q HN 0.164 nan 8.270 nan 0.000 0.433 63 R N 0.453 121.037 120.500 0.141 0.000 2.115 63 R HA -0.155 4.185 4.340 -0.000 0.000 0.230 63 R C 2.210 178.581 176.300 0.118 0.000 1.111 63 R CA 1.223 57.395 56.100 0.119 0.000 0.976 63 R CB -0.079 30.240 30.300 0.031 0.000 0.870 63 R HN 0.271 nan 8.270 nan 0.000 0.445 64 Q N -0.343 119.529 119.800 0.119 0.000 2.123 64 Q HA -0.160 4.180 4.340 -0.000 0.000 0.199 64 Q C 1.491 177.554 176.000 0.105 0.000 0.966 64 Q CA 1.463 57.320 55.803 0.090 0.000 0.845 64 Q CB 0.078 28.866 28.738 0.083 0.000 0.907 64 Q HN 0.381 nan 8.270 nan 0.000 0.439 65 H N -0.574 118.509 119.070 0.022 0.000 2.270 65 H HA -0.031 4.525 4.556 -0.000 0.000 0.299 65 H C 1.807 177.149 175.328 0.023 0.000 1.077 65 H CA 1.844 57.901 56.048 0.016 0.000 1.294 65 H CB -0.449 29.333 29.762 0.033 0.000 1.371 65 H HN 0.413 nan 8.280 nan 0.000 0.491 66 A N 0.156 123.095 122.820 0.198 0.000 1.908 66 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 66 A C 2.706 180.338 177.584 0.080 0.000 1.181 66 A CA 1.758 53.876 52.037 0.135 0.000 0.627 66 A CB -1.280 17.867 19.000 0.245 0.000 0.818 66 A HN 0.528 nan 8.150 nan 0.000 0.445 67 G N -0.314 108.529 108.800 0.073 0.000 2.421 67 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.216 67 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.216 67 G C 1.154 176.048 174.900 -0.010 0.000 1.171 67 G CA 1.201 46.318 45.100 0.028 0.000 0.775 67 G HN 0.480 nan 8.290 nan 0.000 0.543 68 D N -0.322 120.056 120.400 -0.037 0.000 2.183 68 D HA -0.085 4.555 4.640 -0.000 0.000 0.203 68 D C 2.421 178.680 176.300 -0.069 0.000 0.969 68 D CA 0.911 54.860 54.000 -0.085 0.000 0.842 68 D CB -0.474 40.222 40.800 -0.174 0.000 0.957 68 D HN 0.309 nan 8.370 nan 0.000 0.484 69 C N 1.279 120.553 119.300 -0.043 0.000 2.429 69 C HA 0.055 4.515 4.460 -0.000 0.000 0.277 69 C C 2.881 177.837 174.990 -0.056 0.000 1.262 69 C CA 1.304 60.310 59.018 -0.019 0.000 1.733 69 C CB -0.942 26.807 27.740 0.015 0.000 2.010 69 C HN 0.295 nan 8.230 nan 0.000 0.483 70 A N 0.348 123.141 122.820 -0.045 0.000 1.902 70 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 70 A C 1.963 179.510 177.584 -0.061 0.000 1.181 70 A CA 2.160 54.161 52.037 -0.060 0.000 0.623 70 A CB -0.760 18.224 19.000 -0.026 0.000 0.818 70 A HN 0.651 nan 8.150 nan 0.000 0.443 71 D N -0.062 120.313 120.400 -0.042 0.000 2.117 71 D HA -0.094 4.546 4.640 -0.000 0.000 0.197 71 D C 1.985 178.267 176.300 -0.029 0.000 0.987 71 D CA 0.984 54.964 54.000 -0.033 0.000 0.829 71 D CB -0.273 40.509 40.800 -0.030 0.000 0.961 71 D HN 0.436 nan 8.370 nan 0.000 0.460 72 L N 0.295 121.502 121.223 -0.027 0.000 2.017 72 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 72 L C 2.671 179.532 176.870 -0.016 0.000 1.073 72 L CA 0.913 55.757 54.840 0.008 0.000 0.745 72 L CB -0.307 41.785 42.059 0.055 0.000 0.894 72 L HN 0.112 nan 8.230 nan 0.000 0.432 73 C N -0.942 118.290 119.300 -0.114 0.000 2.432 73 C HA -0.128 4.332 4.460 -0.000 0.000 0.280 73 C C 2.911 177.825 174.990 -0.126 0.000 1.353 73 C CA 0.454 59.323 59.018 -0.248 0.000 1.766 73 C CB -1.004 26.430 27.740 -0.510 0.000 1.924 73 C HN 0.432 nan 8.230 nan 0.000 0.509 74 R N 0.953 121.408 120.500 -0.076 0.000 2.066 74 R HA -0.078 4.262 4.340 -0.000 0.000 0.232 74 R C 2.097 178.394 176.300 -0.004 0.000 1.131 74 R CA 1.345 57.422 56.100 -0.038 0.000 0.955 74 R CB -0.585 29.698 30.300 -0.028 0.000 0.851 74 R HN 0.571 nan 8.270 nan 0.000 0.432 75 L N -0.215 121.014 121.223 0.011 0.000 2.056 75 L HA -0.018 4.322 4.340 -0.000 0.000 0.207 75 L C 2.193 179.099 176.870 0.059 0.000 1.078 75 L CA 1.683 56.545 54.840 0.038 0.000 0.749 75 L CB -0.449 41.638 42.059 0.047 0.000 0.901 75 L HN 0.314 nan 8.230 nan 0.000 0.433 76 A N 0.218 123.079 122.820 0.068 0.000 1.865 76 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 76 A C 2.474 180.114 177.584 0.095 0.000 1.191 76 A CA 2.025 54.129 52.037 0.112 0.000 0.623 76 A CB -1.281 17.830 19.000 0.184 0.000 0.826 76 A HN 0.594 nan 8.150 nan 0.000 0.444 77 A N -0.624 122.233 122.820 0.062 0.000 1.978 77 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 77 A C 2.164 179.774 177.584 0.043 0.000 1.170 77 A CA 1.560 53.628 52.037 0.052 0.000 0.636 77 A CB -0.585 18.427 19.000 0.020 0.000 0.810 77 A HN 0.504 nan 8.150 nan 0.000 0.448 78 L N -0.790 120.457 121.223 0.040 0.000 2.056 78 L HA -0.128 4.211 4.340 -0.000 0.000 0.207 78 L C 2.355 179.249 176.870 0.040 0.000 1.078 78 L CA 0.980 55.841 54.840 0.035 0.000 0.749 78 L CB -0.436 41.644 42.059 0.034 0.000 0.901 78 L HN 0.380 nan 8.230 nan 0.000 0.433 79 L N -1.191 120.067 121.223 0.059 0.000 2.313 79 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 79 L C 2.346 179.245 176.870 0.048 0.000 1.119 79 L CA 0.233 55.109 54.840 0.061 0.000 0.809 79 L CB -0.313 41.809 42.059 0.104 0.000 0.933 79 L HN 0.245 nan 8.230 nan 0.000 0.449 80 L N 0.030 121.286 121.223 0.055 0.000 2.095 80 L HA -0.086 4.254 4.340 -0.000 0.000 0.204 80 L C 2.459 179.347 176.870 0.031 0.000 1.080 80 L CA 1.515 56.385 54.840 0.049 0.000 0.759 80 L CB -0.637 41.463 42.059 0.068 0.000 0.914 80 L HN 0.197 nan 8.230 nan 0.000 0.439 81 E N -0.455 119.762 120.200 0.028 0.000 2.033 81 E HA -0.254 4.096 4.350 -0.000 0.000 0.199 81 E C 1.938 178.542 176.600 0.006 0.000 1.011 81 E CA 1.491 57.901 56.400 0.017 0.000 0.815 81 E CB -0.143 29.566 29.700 0.014 0.000 0.755 81 E HN 0.306 nan 8.360 nan 0.000 0.451 82 R N 0.760 121.261 120.500 0.001 0.000 2.319 82 R HA 0.057 4.397 4.340 -0.000 0.000 0.204 82 R C -0.326 175.962 176.300 -0.021 0.000 0.954 82 R CA 0.094 56.185 56.100 -0.015 0.000 1.066 82 R CB -0.336 29.950 30.300 -0.024 0.000 0.991 82 R HN 0.169 nan 8.270 nan 0.000 0.486 83 R N 0.140 120.636 120.500 -0.007 0.000 2.884 83 R HA -0.196 4.144 4.340 -0.000 0.000 0.251 83 R C -0.591 175.692 176.300 -0.029 0.000 0.870 83 R CA 0.711 56.807 56.100 -0.007 0.000 0.647 83 R CB -2.173 28.123 30.300 -0.007 0.000 1.415 83 R HN 0.118 nan 8.270 nan 0.000 0.513 84 S N 1.667 117.348 115.700 -0.031 0.000 2.610 84 S HA 0.436 4.906 4.470 -0.000 0.000 0.273 84 S C -0.757 173.810 174.600 -0.055 0.000 1.274 84 S CA -1.348 56.799 58.200 -0.088 0.000 1.023 84 S CB 1.188 64.329 63.200 -0.098 0.000 0.962 84 S HN 0.468 nan 8.310 nan 0.000 0.523 85 P HA 0.036 nan 4.420 nan 0.000 0.233 85 P C 0.361 177.774 177.300 0.189 0.000 1.167 85 P CA 0.702 63.791 63.100 -0.017 0.000 0.770 85 P CB -0.010 31.640 31.700 -0.082 0.000 0.837 86 W N -0.051 121.255 121.300 0.011 0.000 3.278 86 W HA 0.432 5.092 4.660 -0.000 0.000 0.308 86 W C 2.118 178.648 176.519 0.018 0.000 1.253 86 W CA -0.477 56.876 57.345 0.013 0.000 1.759 86 W CB -1.381 28.087 29.460 0.014 0.000 1.093 86 W HN -0.004 nan 8.180 nan 0.000 0.648 87 A N 2.446 125.391 122.820 0.208 0.000 1.883 87 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 87 A C 0.335 177.989 177.584 0.117 0.000 1.186 87 A CA 1.960 54.081 52.037 0.139 0.000 0.624 87 A CB -1.909 17.144 19.000 0.089 0.000 0.822 87 A HN 0.064 nan 8.150 nan 0.000 0.444 88 P HA -0.171 nan 4.420 nan 0.000 0.216 88 P C 1.527 178.862 177.300 0.058 0.000 1.150 88 P CA 2.009 65.148 63.100 0.064 0.000 0.837 88 P CB -0.169 31.563 31.700 0.054 0.000 0.786 89 A N 0.488 123.353 122.820 0.075 0.000 1.930 89 A HA 0.033 4.353 4.320 -0.000 0.000 0.217 89 A C 2.494 180.107 177.584 0.049 0.000 1.175 89 A CA 1.886 53.947 52.037 0.040 0.000 0.627 89 A CB -1.406 17.600 19.000 0.010 0.000 0.815 89 A HN 0.244 nan 8.150 nan 0.000 0.443 90 A N -1.283 121.588 122.820 0.086 0.000 1.968 90 A HA -0.078 4.241 4.320 -0.000 0.000 0.217 90 A C 2.178 179.831 177.584 0.116 0.000 1.169 90 A CA 1.436 53.532 52.037 0.098 0.000 0.638 90 A CB -1.058 18.015 19.000 0.120 0.000 0.812 90 A HN 0.569 nan 8.150 nan 0.000 0.446 91 C N -0.853 118.511 119.300 0.108 0.000 2.435 91 C HA -0.015 4.445 4.460 -0.000 0.000 0.279 91 C C 2.636 177.659 174.990 0.055 0.000 1.321 91 C CA 1.253 60.338 59.018 0.111 0.000 1.752 91 C CB -0.780 26.988 27.740 0.047 0.000 1.959 91 C HN 0.791 nan 8.230 nan 0.000 0.500 92 E N 1.263 121.479 120.200 0.026 0.000 2.031 92 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 92 E C 1.917 178.510 176.600 -0.011 0.000 0.994 92 E CA 1.264 57.657 56.400 -0.011 0.000 0.800 92 E CB -0.535 29.154 29.700 -0.017 0.000 0.752 92 E HN 0.433 nan 8.360 nan 0.000 0.447 93 L N 0.379 121.616 121.223 0.024 0.000 1.994 93 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 93 L C 2.303 179.238 176.870 0.109 0.000 1.071 93 L CA 2.412 57.274 54.840 0.037 0.000 0.745 93 L CB -1.111 41.006 42.059 0.096 0.000 0.892 93 L HN 0.218 nan 8.230 nan 0.000 0.431 94 A N -0.613 122.317 122.820 0.183 0.000 1.940 94 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 94 A C 2.419 180.212 177.584 0.348 0.000 1.176 94 A CA 1.941 54.144 52.037 0.277 0.000 0.631 94 A CB -1.167 18.025 19.000 0.320 0.000 0.814 94 A HN 0.602 nan 8.150 nan 0.000 0.446 95 A N -0.152 122.813 122.820 0.242 0.000 1.873 95 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 95 A C 2.220 179.830 177.584 0.042 0.000 1.186 95 A CA 1.778 53.886 52.037 0.117 0.000 0.616 95 A CB -0.538 18.410 19.000 -0.086 0.000 0.823 95 A HN 0.572 nan 8.150 nan 0.000 0.442 96 R N -1.894 118.563 120.500 -0.072 0.000 2.117 96 R HA -0.211 4.129 4.340 -0.000 0.000 0.243 96 R C 1.649 177.813 176.300 -0.228 0.000 1.143 96 R CA 2.175 58.146 56.100 -0.215 0.000 0.968 96 R CB -0.420 29.643 30.300 -0.395 0.000 0.863 96 R HN 0.568 nan 8.270 nan 0.000 0.444 97 Y N -0.527 119.797 120.300 0.041 0.000 2.490 97 Y HA 0.257 4.806 4.550 -0.000 0.000 0.285 97 Y C 2.191 178.117 175.900 0.044 0.000 1.117 97 Y CA 0.349 58.455 58.100 0.011 0.000 1.262 97 Y CB -0.223 38.220 38.460 -0.029 0.000 1.043 97 Y HN 0.205 nan 8.280 nan 0.000 0.553 98 A N 0.663 123.619 122.820 0.227 0.000 1.902 98 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 98 A C 2.067 179.746 177.584 0.158 0.000 1.181 98 A CA 1.977 54.141 52.037 0.211 0.000 0.623 98 A CB -1.096 18.127 19.000 0.373 0.000 0.818 98 A HN 0.464 nan 8.150 nan 0.000 0.443 99 L N -1.859 119.437 121.223 0.121 0.000 2.201 99 L HA 0.185 4.525 4.340 -0.000 0.000 0.212 99 L C 2.357 179.288 176.870 0.101 0.000 1.105 99 L CA 1.813 56.703 54.840 0.083 0.000 0.775 99 L CB -1.280 40.803 42.059 0.040 0.000 0.913 99 L HN 0.177 nan 8.230 nan 0.000 0.440 100 A N -0.565 122.341 122.820 0.143 0.000 1.930 100 A HA -0.193 4.127 4.320 -0.000 0.000 0.217 100 A C 2.489 180.265 177.584 0.320 0.000 1.175 100 A CA 1.496 53.664 52.037 0.217 0.000 0.627 100 A CB -1.357 17.799 19.000 0.260 0.000 0.815 100 A HN 0.682 nan 8.150 nan 0.000 0.443 101 C N -0.673 118.793 119.300 0.277 0.000 2.440 101 C HA 0.187 4.647 4.460 -0.000 0.000 0.278 101 C C 3.087 178.128 174.990 0.085 0.000 1.295 101 C CA 1.059 60.230 59.018 0.254 0.000 1.738 101 C CB -1.282 26.549 27.740 0.152 0.000 1.987 101 C HN 0.656 nan 8.230 nan 0.000 0.492 102 A N 1.158 124.016 122.820 0.064 0.000 1.898 102 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 102 A C 1.923 179.506 177.584 -0.002 0.000 1.181 102 A CA 1.620 53.663 52.037 0.011 0.000 0.620 102 A CB -0.784 18.233 19.000 0.029 0.000 0.819 102 A HN 0.894 nan 8.150 nan 0.000 0.442 103 E N -1.310 118.906 120.200 0.027 0.000 2.321 103 E HA 0.207 4.557 4.350 -0.000 0.000 0.189 103 E C 0.878 177.470 176.600 -0.013 0.000 1.125 103 E CA 0.041 56.448 56.400 0.011 0.000 1.005 103 E CB 0.042 29.759 29.700 0.028 0.000 1.140 103 E HN 0.545 nan 8.360 nan 0.000 0.457 104 R N -1.214 119.258 120.500 -0.046 0.000 2.729 104 R HA 0.226 4.566 4.340 -0.000 0.000 0.215 104 R C 0.899 177.131 176.300 -0.112 0.000 0.970 104 R CA 0.147 56.177 56.100 -0.116 0.000 1.196 104 R CB 0.356 30.482 30.300 -0.290 0.000 1.670 104 R HN 0.184 nan 8.270 nan 0.000 0.575 105 C N 1.025 120.250 119.300 -0.126 0.000 3.070 105 C HA 0.216 4.675 4.460 -0.000 0.000 0.280 105 C C 0.366 175.233 174.990 -0.205 0.000 1.264 105 C CA -0.714 58.175 59.018 -0.215 0.000 1.690 105 C CB -0.330 27.132 27.740 -0.463 0.000 2.049 105 C HN 0.311 nan 8.230 nan 0.000 0.636 106 D N 1.031 121.360 120.400 -0.118 0.000 2.458 106 D HA 0.431 5.071 4.640 -0.000 0.000 0.243 106 D C 0.369 176.645 176.300 -0.039 0.000 1.146 106 D CA 1.240 55.193 54.000 -0.077 0.000 0.877 106 D CB 0.575 41.348 40.800 -0.045 0.000 1.176 106 D HN 0.462 nan 8.370 nan 0.000 0.461 107 G N 2.145 110.932 108.800 -0.021 0.000 2.687 107 G HA2 0.299 4.259 3.960 -0.000 0.000 0.291 107 G HA3 0.299 4.259 3.960 -0.000 0.000 0.291 107 G C 0.137 175.044 174.900 0.013 0.000 1.420 107 G CA -0.184 44.921 45.100 0.009 0.000 0.796 107 G HN 0.477 nan 8.290 nan 0.000 0.485 108 D N -0.880 119.531 120.400 0.019 0.000 2.277 108 D HA 0.009 4.649 4.640 -0.000 0.000 0.208 108 D C 0.647 176.960 176.300 0.023 0.000 0.962 108 D CA 0.668 54.678 54.000 0.017 0.000 0.865 108 D CB 0.300 41.109 40.800 0.015 0.000 0.939 108 D HN 0.428 nan 8.370 nan 0.000 0.510 109 E N 1.107 121.328 120.200 0.035 0.000 2.366 109 E HA 0.081 4.431 4.350 -0.000 0.000 0.266 109 E C -1.359 175.268 176.600 0.044 0.000 1.051 109 E CA -1.739 54.685 56.400 0.041 0.000 0.884 109 E CB 1.059 30.791 29.700 0.055 0.000 1.006 109 E HN 0.064 nan 8.360 nan 0.000 0.417 110 P HA -0.236 nan 4.420 nan 0.000 0.215 110 P C 1.189 178.520 177.300 0.052 0.000 1.163 110 P CA 1.204 64.326 63.100 0.037 0.000 0.894 110 P CB 0.182 31.901 31.700 0.032 0.000 0.791 111 L N -0.087 121.186 121.223 0.082 0.000 2.127 111 L HA -0.143 4.197 4.340 -0.000 0.000 0.211 111 L C 2.566 179.528 176.870 0.154 0.000 1.089 111 L CA 1.748 56.669 54.840 0.135 0.000 0.757 111 L CB -1.583 40.581 42.059 0.174 0.000 0.899 111 L HN 0.035 nan 8.230 nan 0.000 0.434 112 E N -1.249 119.031 120.200 0.133 0.000 2.046 112 E HA -0.176 4.174 4.350 -0.000 0.000 0.190 112 E C 2.310 178.871 176.600 -0.065 0.000 0.982 112 E CA 0.682 57.092 56.400 0.017 0.000 0.800 112 E CB -0.135 29.616 29.700 0.085 0.000 0.756 112 E HN 0.320 nan 8.360 nan 0.000 0.449 113 R N 1.312 121.804 120.500 -0.013 0.000 2.081 113 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 113 R C 1.875 178.161 176.300 -0.023 0.000 1.131 113 R CA 1.541 57.629 56.100 -0.019 0.000 0.960 113 R CB 0.024 30.324 30.300 0.000 0.000 0.856 113 R HN 0.136 nan 8.270 nan 0.000 0.436 114 E N -0.259 119.936 120.200 -0.008 0.000 2.153 114 E HA -0.234 4.115 4.350 -0.000 0.000 0.194 114 E C 2.089 178.676 176.600 -0.022 0.000 0.988 114 E CA 1.218 57.616 56.400 -0.002 0.000 0.811 114 E CB -0.194 29.517 29.700 0.018 0.000 0.746 114 E HN 0.393 nan 8.360 nan 0.000 0.466 115 C N 0.445 119.704 119.300 -0.069 0.000 2.462 115 C HA -0.030 4.430 4.460 -0.000 0.000 0.278 115 C C 2.901 177.835 174.990 -0.094 0.000 1.253 115 C CA 1.176 60.122 59.018 -0.121 0.000 1.713 115 C CB -0.911 26.625 27.740 -0.340 0.000 2.049 115 C HN 0.510 nan 8.230 nan 0.000 0.477 116 A N 0.404 123.161 122.820 -0.105 0.000 1.908 116 A HA 0.049 4.369 4.320 -0.000 0.000 0.218 116 A C 2.434 180.010 177.584 -0.013 0.000 1.181 116 A CA 2.314 54.317 52.037 -0.057 0.000 0.627 116 A CB -1.509 17.457 19.000 -0.058 0.000 0.818 116 A HN 0.730 nan 8.150 nan 0.000 0.445 117 G N -0.560 108.233 108.800 -0.011 0.000 2.433 117 G HA2 -0.005 3.954 3.960 -0.000 0.000 0.216 117 G HA3 -0.005 3.954 3.960 -0.000 0.000 0.216 117 G C 1.795 176.712 174.900 0.028 0.000 1.186 117 G CA 1.559 46.664 45.100 0.009 0.000 0.779 117 G HN 0.834 nan 8.290 nan 0.000 0.543 118 A N -0.068 122.767 122.820 0.025 0.000 1.908 118 A HA -0.103 4.216 4.320 -0.000 0.000 0.218 118 A C 2.611 180.250 177.584 0.092 0.000 1.181 118 A CA 1.877 53.943 52.037 0.048 0.000 0.627 118 A CB -1.068 17.946 19.000 0.024 0.000 0.818 118 A HN 0.433 nan 8.150 nan 0.000 0.445 119 C N -1.118 118.225 119.300 0.072 0.000 2.413 119 C HA -0.108 4.352 4.460 -0.000 0.000 0.277 119 C C 2.888 177.981 174.990 0.171 0.000 1.228 119 C CA 1.244 60.339 59.018 0.128 0.000 1.731 119 C CB -1.320 26.466 27.740 0.076 0.000 2.042 119 C HN 0.619 nan 8.230 nan 0.000 0.468 120 R N 0.190 120.745 120.500 0.092 0.000 2.081 120 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 120 R C 2.459 178.793 176.300 0.056 0.000 1.131 120 R CA 1.235 57.371 56.100 0.061 0.000 0.960 120 R CB -0.328 29.990 30.300 0.031 0.000 0.856 120 R HN 0.568 nan 8.270 nan 0.000 0.436 121 R N -0.388 120.156 120.500 0.072 0.000 2.120 121 R HA -0.155 4.185 4.340 -0.000 0.000 0.234 121 R C 2.073 178.427 176.300 0.089 0.000 1.123 121 R CA 1.332 57.470 56.100 0.064 0.000 0.975 121 R CB -0.293 30.047 30.300 0.067 0.000 0.866 121 R HN 0.206 nan 8.270 nan 0.000 0.446 122 F N 0.963 120.915 119.950 0.004 0.000 2.163 122 F HA -0.129 4.398 4.527 -0.000 0.000 0.297 122 F C 1.903 177.706 175.800 0.006 0.000 1.094 122 F CA 0.949 58.953 58.000 0.007 0.000 1.290 122 F CB -0.336 38.670 39.000 0.011 0.000 1.017 122 F HN -0.306 nan 8.300 nan 0.000 0.483 123 V N 1.180 120.951 119.914 -0.239 0.000 2.287 123 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 123 V C 2.502 178.430 176.094 -0.276 0.000 1.053 123 V CA 2.204 64.310 62.300 -0.323 0.000 1.027 123 V CB -0.853 30.912 31.823 -0.096 0.000 0.646 123 V HN 0.287 nan 8.190 nan 0.000 0.447 124 E N 0.936 121.044 120.200 -0.152 0.000 2.070 124 E HA -0.250 4.100 4.350 -0.000 0.000 0.197 124 E C 2.319 178.840 176.600 -0.131 0.000 1.004 124 E CA 1.731 58.066 56.400 -0.109 0.000 0.805 124 E CB -0.784 28.882 29.700 -0.056 0.000 0.744 124 E HN 0.601 nan 8.360 nan 0.000 0.451 125 A N 0.608 123.337 122.820 -0.153 0.000 2.125 125 A HA -0.143 4.177 4.320 -0.000 0.000 0.219 125 A C 2.449 179.924 177.584 -0.182 0.000 1.156 125 A CA 1.140 53.100 52.037 -0.128 0.000 0.671 125 A CB -0.652 18.304 19.000 -0.073 0.000 0.794 125 A HN 0.329 nan 8.150 nan 0.000 0.459 126 C N -1.448 117.668 119.300 -0.307 0.000 2.485 126 C HA 0.082 4.542 4.460 -0.000 0.000 0.277 126 C C 2.686 177.580 174.990 -0.160 0.000 1.376 126 C CA 0.173 59.023 59.018 -0.280 0.000 1.759 126 C CB -1.052 26.425 27.740 -0.439 0.000 1.970 126 C HN 0.616 nan 8.230 nan 0.000 0.509 127 R N 1.521 121.937 120.500 -0.141 0.000 2.113 127 R HA -0.145 4.195 4.340 -0.000 0.000 0.244 127 R C -0.606 175.656 176.300 -0.064 0.000 1.142 127 R CA 1.845 57.890 56.100 -0.091 0.000 0.953 127 R CB -1.806 28.448 30.300 -0.077 0.000 0.860 127 R HN 0.478 nan 8.270 nan 0.000 0.438 128 P HA -0.068 nan 4.420 nan 0.000 0.244 128 P C 0.592 177.873 177.300 -0.031 0.000 1.211 128 P CA 1.170 64.248 63.100 -0.038 0.000 0.760 128 P CB 0.059 31.740 31.700 -0.033 0.000 0.961 129 L N -1.624 119.575 121.223 -0.040 0.000 3.016 129 L HA 0.276 4.616 4.340 -0.000 0.000 0.267 129 L C 1.010 177.868 176.870 -0.020 0.000 1.182 129 L CA -0.128 54.697 54.840 -0.025 0.000 0.997 129 L CB 0.345 42.389 42.059 -0.025 0.000 1.354 129 L HN -0.115 nan 8.230 nan 0.000 0.569 130 L N 0.000 121.204 121.223 -0.031 0.000 2.949 130 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 130 L CA 0.000 54.824 54.840 -0.026 0.000 0.813 130 L CB 0.000 42.033 42.059 -0.043 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502