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 1uz3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSMPVVWPTL LDLSRDECKR ILRKLELEAY AGVISALRAQ GDLTKEKKDL DATA SEQUENCE LGELSKVLSI STERHRAEVR RAVNDERLTT IAHNMSGPNS SSEWSIEGRR DATA SEQUENCE LV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 1 G C 0.000 174.919 174.900 0.031 0.000 0.946 1 G CA 0.000 45.115 45.100 0.025 0.000 0.502 2 S N -0.452 115.268 115.700 0.033 0.000 2.356 2 S HA 0.033 4.508 4.470 0.007 0.000 0.223 2 S C 1.323 175.958 174.600 0.059 0.000 1.032 2 S CA 1.019 59.243 58.200 0.040 0.000 1.005 2 S CB -0.274 62.948 63.200 0.038 0.000 0.867 2 S HN 0.392 nan 8.310 nan 0.000 0.449 3 M N 1.743 121.387 119.600 0.072 0.000 2.274 3 M HA 0.350 4.834 4.480 0.007 0.000 0.344 3 M C -2.479 173.898 176.300 0.128 0.000 1.161 3 M CA -2.637 52.735 55.300 0.121 0.000 1.126 3 M CB -0.587 32.081 32.600 0.114 0.000 1.522 3 M HN -0.112 nan 8.290 nan 0.000 0.461 4 P HA 0.014 nan 4.420 nan 0.000 0.266 4 P C 0.686 178.078 177.300 0.153 0.000 1.195 4 P CA -0.104 63.087 63.100 0.152 0.000 0.768 4 P CB 0.668 32.483 31.700 0.192 0.000 0.838 5 V N 3.194 123.166 119.914 0.098 0.000 3.354 5 V HA 0.022 4.146 4.120 0.007 0.000 0.258 5 V C 0.313 176.465 176.094 0.097 0.000 1.159 5 V CA 0.732 63.083 62.300 0.085 0.000 1.125 5 V CB 0.316 32.171 31.823 0.053 0.000 0.774 5 V HN 0.210 nan 8.190 nan 0.000 0.464 6 V N 1.692 121.665 119.914 0.099 0.000 2.284 6 V HA 0.283 4.407 4.120 0.007 0.000 0.274 6 V C -0.375 175.801 176.094 0.137 0.000 1.023 6 V CA -0.833 61.527 62.300 0.100 0.000 0.808 6 V CB 1.125 32.977 31.823 0.048 0.000 1.035 6 V HN 0.537 nan 8.190 nan 0.000 0.445 7 W N 8.411 129.711 121.300 0.000 0.000 2.356 7 W HA 0.332 4.995 4.660 0.006 0.000 0.311 7 W C -2.306 174.213 176.519 0.000 0.000 1.328 7 W CA -1.744 55.602 57.345 0.000 0.000 1.251 7 W CB 1.535 30.995 29.460 0.000 0.000 1.280 7 W HN 0.389 nan 8.180 nan 0.000 0.524 8 P HA 0.050 nan 4.420 nan 0.000 0.281 8 P C 0.937 178.005 177.300 -0.387 0.000 1.286 8 P CA 0.136 63.016 63.100 -0.366 0.000 0.772 8 P CB 0.833 32.319 31.700 -0.356 0.000 0.862 9 T N 0.485 115.006 114.554 -0.056 0.000 3.025 9 T HA -0.176 4.178 4.350 0.007 0.000 0.270 9 T C 1.567 176.276 174.700 0.015 0.000 1.126 9 T CA 0.429 62.582 62.100 0.088 0.000 1.105 9 T CB -0.645 68.295 68.868 0.120 0.000 0.884 9 T HN 0.185 nan 8.240 nan 0.000 0.522 10 L N 1.087 122.272 121.223 -0.064 0.000 2.103 10 L HA -0.075 4.270 4.340 0.007 0.000 0.215 10 L C 2.158 178.998 176.870 -0.050 0.000 1.080 10 L CA 1.720 56.524 54.840 -0.060 0.000 0.764 10 L CB -0.732 41.268 42.059 -0.098 0.000 0.890 10 L HN 0.372 nan 8.230 nan 0.000 0.435 11 L N -0.840 120.318 121.223 -0.108 0.000 2.291 11 L HA -0.055 4.289 4.340 0.007 0.000 0.214 11 L C 0.422 177.359 176.870 0.113 0.000 1.120 11 L CA -0.020 54.789 54.840 -0.052 0.000 0.799 11 L CB -0.868 41.054 42.059 -0.227 0.000 0.925 11 L HN 0.243 nan 8.230 nan 0.000 0.446 12 D N 0.900 121.406 120.400 0.178 0.000 2.414 12 D HA 0.163 4.807 4.640 0.007 0.000 0.242 12 D C 0.339 176.705 176.300 0.110 0.000 1.129 12 D CA 0.009 54.130 54.000 0.201 0.000 0.885 12 D CB 1.211 42.131 40.800 0.200 0.000 1.198 12 D HN -0.188 nan 8.370 nan 0.000 0.437 13 L N 0.958 122.237 121.223 0.094 0.000 2.466 13 L HA 0.170 4.515 4.340 0.007 0.000 0.257 13 L C 1.080 177.979 176.870 0.048 0.000 1.189 13 L CA 0.209 55.084 54.840 0.059 0.000 0.813 13 L CB 0.666 42.755 42.059 0.050 0.000 1.118 13 L HN 0.467 nan 8.230 nan 0.000 0.471 14 S N -0.425 115.296 115.700 0.035 0.000 2.399 14 S HA 0.353 4.827 4.470 0.007 0.000 0.198 14 S C 0.804 175.416 174.600 0.021 0.000 1.294 14 S CA -0.761 57.455 58.200 0.027 0.000 1.237 14 S CB 0.530 63.745 63.200 0.025 0.000 1.286 14 S HN 0.557 nan 8.310 nan 0.000 0.404 15 R N 1.466 121.977 120.500 0.019 0.000 2.073 15 R HA -0.057 4.287 4.340 0.007 0.000 0.234 15 R C 1.185 177.492 176.300 0.012 0.000 1.134 15 R CA 2.046 58.156 56.100 0.015 0.000 0.952 15 R CB -0.262 30.046 30.300 0.014 0.000 0.850 15 R HN 0.404 nan 8.270 nan 0.000 0.433 16 D N 0.145 120.551 120.400 0.011 0.000 2.097 16 D HA -0.178 4.466 4.640 0.007 0.000 0.195 16 D C 1.838 178.143 176.300 0.009 0.000 0.989 16 D CA 1.220 55.225 54.000 0.008 0.000 0.827 16 D CB -0.155 40.650 40.800 0.007 0.000 0.966 16 D HN 0.161 nan 8.370 nan 0.000 0.456 17 E N 0.356 120.563 120.200 0.011 0.000 2.107 17 E HA -0.087 4.268 4.350 0.007 0.000 0.191 17 E C 1.993 178.600 176.600 0.011 0.000 0.982 17 E CA 0.773 57.179 56.400 0.011 0.000 0.809 17 E CB -0.441 29.266 29.700 0.012 0.000 0.756 17 E HN 0.187 nan 8.360 nan 0.000 0.459 18 C N 0.808 120.115 119.300 0.012 0.000 2.425 18 C HA -0.039 4.425 4.460 0.007 0.000 0.277 18 C C 2.544 177.540 174.990 0.011 0.000 1.280 18 C CA 1.096 60.121 59.018 0.012 0.000 1.744 18 C CB -0.795 26.953 27.740 0.013 0.000 1.989 18 C HN 0.508 nan 8.230 nan 0.000 0.491 19 K N 0.711 121.117 120.400 0.010 0.000 2.057 19 K HA -0.149 4.175 4.320 0.007 0.000 0.207 19 K C 2.283 178.888 176.600 0.008 0.000 1.049 19 K CA 1.366 57.658 56.287 0.008 0.000 0.931 19 K CB -0.154 32.350 32.500 0.007 0.000 0.714 19 K HN 0.462 nan 8.250 nan 0.000 0.440 20 R N 0.193 120.697 120.500 0.008 0.000 2.075 20 R HA -0.027 4.317 4.340 0.007 0.000 0.232 20 R C 2.367 178.673 176.300 0.009 0.000 1.126 20 R CA 1.515 57.620 56.100 0.008 0.000 0.963 20 R CB -0.285 30.020 30.300 0.007 0.000 0.858 20 R HN 0.258 nan 8.270 nan 0.000 0.435 21 I N 0.730 121.306 120.570 0.010 0.000 2.315 21 I HA -0.256 3.918 4.170 0.007 0.000 0.248 21 I C 2.308 178.433 176.117 0.012 0.000 1.117 21 I CA 0.677 61.983 61.300 0.011 0.000 1.404 21 I CB -0.248 37.759 38.000 0.011 0.000 1.071 21 I HN 0.123 nan 8.210 nan 0.000 0.419 22 L N 1.182 122.412 121.223 0.012 0.000 2.042 22 L HA -0.213 4.131 4.340 0.007 0.000 0.210 22 L C 2.576 179.454 176.870 0.014 0.000 1.076 22 L CA 1.869 56.717 54.840 0.013 0.000 0.749 22 L CB -0.665 41.401 42.059 0.011 0.000 0.893 22 L HN 0.068 nan 8.230 nan 0.000 0.432 23 R N 0.244 120.751 120.500 0.012 0.000 2.075 23 R HA -0.185 4.159 4.340 0.007 0.000 0.232 23 R C 2.398 178.708 176.300 0.016 0.000 1.126 23 R CA 2.023 58.130 56.100 0.012 0.000 0.963 23 R CB -0.537 29.768 30.300 0.007 0.000 0.858 23 R HN 0.505 nan 8.270 nan 0.000 0.435 24 K N 0.030 120.439 120.400 0.016 0.000 2.032 24 K HA -0.147 4.178 4.320 0.007 0.000 0.209 24 K C 1.954 178.569 176.600 0.024 0.000 1.048 24 K CA 1.802 58.100 56.287 0.018 0.000 0.927 24 K CB -0.233 32.276 32.500 0.014 0.000 0.712 24 K HN 0.230 nan 8.250 nan 0.000 0.441 25 L N 0.739 121.976 121.223 0.023 0.000 2.046 25 L HA -0.196 4.148 4.340 0.007 0.000 0.208 25 L C 2.372 179.266 176.870 0.039 0.000 1.077 25 L CA 1.547 56.403 54.840 0.027 0.000 0.747 25 L CB -0.393 41.679 42.059 0.023 0.000 0.896 25 L HN 0.301 nan 8.230 nan 0.000 0.432 26 E N 0.115 120.338 120.200 0.039 0.000 2.051 26 E HA -0.216 4.138 4.350 0.007 0.000 0.192 26 E C 2.339 178.986 176.600 0.078 0.000 0.991 26 E CA 1.120 57.551 56.400 0.052 0.000 0.799 26 E CB -0.150 29.569 29.700 0.032 0.000 0.748 26 E HN 0.426 nan 8.360 nan 0.000 0.449 27 L N 0.882 122.142 121.223 0.061 0.000 2.056 27 L HA -0.179 4.165 4.340 0.007 0.000 0.207 27 L C 2.331 179.261 176.870 0.100 0.000 1.078 27 L CA 1.167 56.055 54.840 0.081 0.000 0.749 27 L CB -0.286 41.802 42.059 0.049 0.000 0.901 27 L HN 0.122 nan 8.230 nan 0.000 0.433 28 E N 0.042 120.281 120.200 0.065 0.000 2.106 28 E HA -0.200 4.154 4.350 0.007 0.000 0.192 28 E C 2.293 178.926 176.600 0.055 0.000 0.984 28 E CA 1.033 57.462 56.400 0.049 0.000 0.806 28 E CB -0.115 29.602 29.700 0.029 0.000 0.750 28 E HN 0.500 nan 8.360 nan 0.000 0.458 29 A N 0.718 123.581 122.820 0.072 0.000 1.873 29 A HA -0.211 4.113 4.320 0.007 0.000 0.215 29 A C 2.016 179.652 177.584 0.088 0.000 1.186 29 A CA 1.286 53.364 52.037 0.069 0.000 0.616 29 A CB -0.751 18.296 19.000 0.078 0.000 0.823 29 A HN 0.356 nan 8.150 nan 0.000 0.442 30 Y N 0.499 120.814 120.300 0.026 0.000 2.163 30 Y HA -0.056 4.496 4.550 0.003 0.000 0.288 30 Y C 2.722 178.643 175.900 0.036 0.000 1.136 30 Y CA 1.186 59.311 58.100 0.041 0.000 1.147 30 Y CB -0.509 37.982 38.460 0.051 0.000 0.987 30 Y HN 0.313 nan 8.280 nan 0.000 0.509 31 A N -0.073 122.809 122.820 0.102 0.000 1.908 31 A HA -0.165 4.159 4.320 0.007 0.000 0.218 31 A C 2.475 180.015 177.584 -0.073 0.000 1.181 31 A CA 1.882 53.925 52.037 0.011 0.000 0.627 31 A CB -1.692 17.332 19.000 0.040 0.000 0.818 31 A HN 0.579 nan 8.150 nan 0.000 0.445 32 G N -0.842 107.928 108.800 -0.050 0.000 2.408 32 G HA2 -0.052 3.912 3.960 0.007 0.000 0.217 32 G HA3 -0.052 3.912 3.960 0.007 0.000 0.217 32 G C 1.478 176.324 174.900 -0.090 0.000 1.150 32 G CA 1.143 46.207 45.100 -0.060 0.000 0.776 32 G HN 0.324 nan 8.290 nan 0.000 0.542 33 V N 1.572 121.412 119.914 -0.122 0.000 2.358 33 V HA -0.128 3.997 4.120 0.007 0.000 0.246 33 V C 2.793 178.795 176.094 -0.154 0.000 1.047 33 V CA 1.021 63.241 62.300 -0.134 0.000 1.035 33 V CB -0.324 31.401 31.823 -0.163 0.000 0.658 33 V HN 0.271 nan 8.190 nan 0.000 0.452 34 I N 0.338 120.756 120.570 -0.254 0.000 2.163 34 I HA -0.226 3.949 4.170 0.007 0.000 0.243 34 I C 2.581 178.545 176.117 -0.255 0.000 1.085 34 I CA 1.844 63.009 61.300 -0.226 0.000 1.347 34 I CB -1.257 36.596 38.000 -0.245 0.000 1.044 34 I HN 0.319 nan 8.210 nan 0.000 0.408 35 S N 0.933 116.510 115.700 -0.206 0.000 2.368 35 S HA -0.115 4.359 4.470 0.007 0.000 0.225 35 S C 2.235 176.742 174.600 -0.156 0.000 1.030 35 S CA 1.342 59.422 58.200 -0.200 0.000 0.999 35 S CB -0.317 62.801 63.200 -0.137 0.000 0.844 35 S HN 0.560 nan 8.310 nan 0.000 0.459 36 A N 1.495 124.257 122.820 -0.097 0.000 1.902 36 A HA 0.015 4.339 4.320 0.007 0.000 0.217 36 A C 2.117 179.692 177.584 -0.014 0.000 1.181 36 A CA 1.111 53.117 52.037 -0.051 0.000 0.623 36 A CB -0.739 18.242 19.000 -0.031 0.000 0.818 36 A HN 0.447 nan 8.150 nan 0.000 0.443 37 L N -1.014 120.223 121.223 0.023 0.000 2.083 37 L HA -0.157 4.187 4.340 0.007 0.000 0.209 37 L C 2.829 179.846 176.870 0.246 0.000 1.083 37 L CA 1.364 56.310 54.840 0.177 0.000 0.752 37 L CB -0.536 41.716 42.059 0.322 0.000 0.899 37 L HN 0.395 nan 8.230 nan 0.000 0.433 38 R N 0.968 121.411 120.500 -0.095 0.000 2.092 38 R HA -0.123 4.222 4.340 0.007 0.000 0.231 38 R C 2.084 178.310 176.300 -0.124 0.000 1.119 38 R CA 1.594 57.458 56.100 -0.393 0.000 0.970 38 R CB -0.262 29.481 30.300 -0.928 0.000 0.864 38 R HN 0.330 nan 8.270 nan 0.000 0.440 39 A N 0.672 123.430 122.820 -0.103 0.000 2.119 39 A HA -0.110 4.215 4.320 0.007 0.000 0.217 39 A C 1.987 179.570 177.584 -0.000 0.000 1.153 39 A CA 0.800 52.797 52.037 -0.066 0.000 0.692 39 A CB -0.197 18.764 19.000 -0.065 0.000 0.799 39 A HN 0.467 nan 8.150 nan 0.000 0.458 40 Q N -1.143 118.687 119.800 0.051 0.000 2.172 40 Q HA 0.290 4.635 4.340 0.007 0.000 0.200 40 Q C 1.031 177.086 176.000 0.092 0.000 0.964 40 Q CA 0.632 56.477 55.803 0.070 0.000 0.855 40 Q CB 0.032 28.822 28.738 0.086 0.000 0.918 40 Q HN 0.727 nan 8.270 nan 0.000 0.444 41 G N 0.046 108.936 108.800 0.150 0.000 2.350 41 G HA2 -0.080 3.884 3.960 0.007 0.000 0.282 41 G HA3 -0.080 3.884 3.960 0.007 0.000 0.282 41 G C -1.814 173.273 174.900 0.311 0.000 1.314 41 G CA -0.767 44.433 45.100 0.167 0.000 0.915 41 G HN 0.023 nan 8.290 nan 0.000 0.499 42 D N -0.690 119.827 120.400 0.195 0.000 2.361 42 D HA 0.443 5.087 4.640 0.007 0.000 0.239 42 D C 0.658 176.816 176.300 -0.236 0.000 1.200 42 D CA -0.313 53.751 54.000 0.106 0.000 0.915 42 D CB 1.124 41.941 40.800 0.029 0.000 1.170 42 D HN 0.482 nan 8.370 nan 0.000 0.444 43 L N 1.392 122.041 121.223 -0.957 0.000 2.461 43 L HA 0.249 4.593 4.340 0.007 0.000 0.272 43 L C 0.367 176.956 176.870 -0.467 0.000 1.197 43 L CA 0.514 54.701 54.840 -1.087 0.000 0.836 43 L CB 0.607 41.786 42.059 -1.466 0.000 1.105 43 L HN 0.556 nan 8.230 nan 0.000 0.477 44 T N 0.434 114.782 114.554 -0.344 0.000 2.930 44 T HA 0.339 4.693 4.350 0.007 0.000 0.290 44 T C 0.707 175.309 174.700 -0.164 0.000 1.052 44 T CA -0.528 61.458 62.100 -0.190 0.000 1.017 44 T CB 1.303 70.101 68.868 -0.117 0.000 1.137 44 T HN 0.691 nan 8.240 nan 0.000 0.511 45 K N 0.187 120.523 120.400 -0.107 0.000 2.097 45 K HA -0.139 4.186 4.320 0.007 0.000 0.206 45 K C 1.757 178.319 176.600 -0.065 0.000 1.049 45 K CA 1.625 57.864 56.287 -0.079 0.000 0.933 45 K CB -0.140 32.327 32.500 -0.054 0.000 0.717 45 K HN 0.667 nan 8.250 nan 0.000 0.442 46 E N 0.678 120.843 120.200 -0.058 0.000 2.077 46 E HA -0.142 4.212 4.350 0.007 0.000 0.193 46 E C 1.777 178.354 176.600 -0.039 0.000 0.989 46 E CA 1.430 57.806 56.400 -0.039 0.000 0.800 46 E CB 0.093 29.774 29.700 -0.031 0.000 0.746 46 E HN 0.250 nan 8.360 nan 0.000 0.452 47 K N 0.486 120.849 120.400 -0.062 0.000 2.057 47 K HA -0.144 4.181 4.320 0.007 0.000 0.207 47 K C 2.120 178.695 176.600 -0.042 0.000 1.049 47 K CA 1.197 57.454 56.287 -0.051 0.000 0.931 47 K CB -0.076 32.369 32.500 -0.092 0.000 0.714 47 K HN -0.026 nan 8.250 nan 0.000 0.440 48 K N 1.108 121.460 120.400 -0.079 0.000 2.057 48 K HA -0.198 4.127 4.320 0.007 0.000 0.207 48 K C 1.223 177.813 176.600 -0.017 0.000 1.049 48 K CA 1.974 58.238 56.287 -0.039 0.000 0.931 48 K CB 0.055 32.518 32.500 -0.061 0.000 0.714 48 K HN 0.032 nan 8.250 nan 0.000 0.440 49 D N 0.818 121.204 120.400 -0.024 0.000 2.149 49 D HA -0.131 4.513 4.640 0.007 0.000 0.201 49 D C 1.852 178.151 176.300 -0.001 0.000 0.972 49 D CA 0.547 54.537 54.000 -0.016 0.000 0.835 49 D CB -0.155 40.634 40.800 -0.018 0.000 0.966 49 D HN 0.153 nan 8.370 nan 0.000 0.476 50 L N 0.766 121.992 121.223 0.006 0.000 2.046 50 L HA -0.093 4.251 4.340 0.007 0.000 0.208 50 L C 2.072 178.971 176.870 0.049 0.000 1.077 50 L CA 1.382 56.235 54.840 0.022 0.000 0.747 50 L CB -0.664 41.406 42.059 0.019 0.000 0.896 50 L HN -0.003 nan 8.230 nan 0.000 0.432 51 L N -0.664 120.597 121.223 0.064 0.000 2.127 51 L HA -0.152 4.192 4.340 0.007 0.000 0.211 51 L C 2.485 179.434 176.870 0.131 0.000 1.089 51 L CA 1.225 56.149 54.840 0.140 0.000 0.757 51 L CB -1.292 40.874 42.059 0.178 0.000 0.899 51 L HN 0.482 nan 8.230 nan 0.000 0.434 52 G N -0.703 108.109 108.800 0.020 0.000 2.418 52 G HA2 -0.212 3.752 3.960 0.007 0.000 0.217 52 G HA3 -0.212 3.752 3.960 0.007 0.000 0.217 52 G C 1.465 176.366 174.900 0.002 0.000 1.158 52 G CA 0.325 45.407 45.100 -0.030 0.000 0.771 52 G HN 0.256 nan 8.290 nan 0.000 0.545 53 E N 0.076 120.290 120.200 0.022 0.000 2.106 53 E HA -0.061 4.294 4.350 0.007 0.000 0.192 53 E C 2.462 179.092 176.600 0.049 0.000 0.984 53 E CA 0.439 56.853 56.400 0.025 0.000 0.806 53 E CB -0.458 29.256 29.700 0.022 0.000 0.750 53 E HN 0.389 nan 8.360 nan 0.000 0.458 54 L N 1.392 122.675 121.223 0.100 0.000 2.093 54 L HA -0.125 4.219 4.340 0.007 0.000 0.208 54 L C 2.318 179.278 176.870 0.150 0.000 1.085 54 L CA 1.905 56.838 54.840 0.155 0.000 0.755 54 L CB -0.698 41.501 42.059 0.233 0.000 0.904 54 L HN 0.095 nan 8.230 nan 0.000 0.435 55 S N -1.382 114.382 115.700 0.108 0.000 2.402 55 S HA -0.202 4.272 4.470 0.007 0.000 0.229 55 S C 1.984 176.525 174.600 -0.099 0.000 1.021 55 S CA 1.019 59.130 58.200 -0.148 0.000 0.974 55 S CB -0.495 62.530 63.200 -0.292 0.000 0.800 55 S HN 0.494 nan 8.310 nan 0.000 0.484 56 K N 0.825 121.200 120.400 -0.043 0.000 2.002 56 K HA 0.010 4.335 4.320 0.007 0.000 0.209 56 K C 2.106 178.695 176.600 -0.019 0.000 1.048 56 K CA 1.568 57.835 56.287 -0.033 0.000 0.930 56 K CB -0.524 31.964 32.500 -0.020 0.000 0.714 56 K HN 0.285 nan 8.250 nan 0.000 0.438 57 V N 1.585 121.501 119.914 0.002 0.000 2.515 57 V HA -0.149 3.975 4.120 0.007 0.000 0.250 57 V C 1.833 177.933 176.094 0.011 0.000 1.058 57 V CA 1.383 63.690 62.300 0.012 0.000 1.064 57 V CB -0.369 31.470 31.823 0.026 0.000 0.675 57 V HN 0.273 nan 8.190 nan 0.000 0.461 58 L N -0.389 120.840 121.223 0.009 0.000 2.628 58 L HA 0.239 4.584 4.340 0.007 0.000 0.229 58 L C 0.928 177.777 176.870 -0.036 0.000 1.137 58 L CA -0.026 54.818 54.840 0.006 0.000 0.909 58 L CB -0.084 42.006 42.059 0.051 0.000 1.137 58 L HN 0.305 nan 8.230 nan 0.000 0.470 59 S N 1.421 117.089 115.700 -0.052 0.000 3.628 59 S HA -0.121 4.353 4.470 0.007 0.000 0.373 59 S C 0.155 174.697 174.600 -0.096 0.000 0.968 59 S CA 0.315 58.478 58.200 -0.061 0.000 1.215 59 S CB -1.262 61.917 63.200 -0.035 0.000 0.912 59 S HN 0.210 nan 8.310 nan 0.000 0.495 60 I N 2.298 122.766 120.570 -0.171 0.000 2.336 60 I HA 0.324 4.498 4.170 0.007 0.000 0.292 60 I C 1.151 177.156 176.117 -0.186 0.000 0.991 60 I CA -0.446 60.706 61.300 -0.247 0.000 1.227 60 I CB 1.314 38.959 38.000 -0.591 0.000 1.366 60 I HN 0.501 nan 8.210 nan 0.000 0.466 61 S N 3.262 118.896 115.700 -0.109 0.000 2.614 61 S HA 0.137 4.611 4.470 0.007 0.000 0.265 61 S C 1.408 175.992 174.600 -0.026 0.000 1.303 61 S CA 0.086 58.251 58.200 -0.059 0.000 1.000 61 S CB 1.066 64.249 63.200 -0.029 0.000 0.935 61 S HN 0.773 nan 8.310 nan 0.000 0.551 62 T N -1.557 112.998 114.554 0.002 0.000 2.867 62 T HA -0.132 4.223 4.350 0.007 0.000 0.268 62 T C 1.494 176.258 174.700 0.105 0.000 1.057 62 T CA 1.375 63.516 62.100 0.068 0.000 1.136 62 T CB -0.682 68.218 68.868 0.053 0.000 0.874 62 T HN 0.750 nan 8.240 nan 0.000 0.466 63 E N 1.310 121.542 120.200 0.053 0.000 2.077 63 E HA -0.152 4.202 4.350 0.007 0.000 0.193 63 E C 2.407 179.034 176.600 0.045 0.000 0.989 63 E CA 1.151 57.578 56.400 0.044 0.000 0.800 63 E CB -0.248 29.466 29.700 0.023 0.000 0.746 63 E HN 0.441 nan 8.360 nan 0.000 0.452 64 R N -0.472 120.050 120.500 0.036 0.000 2.075 64 R HA -0.155 4.189 4.340 0.007 0.000 0.232 64 R C 2.274 178.626 176.300 0.087 0.000 1.126 64 R CA 2.212 58.333 56.100 0.035 0.000 0.963 64 R CB -1.017 29.282 30.300 -0.001 0.000 0.858 64 R HN 0.458 nan 8.270 nan 0.000 0.435 65 H N 0.137 119.212 119.070 0.009 0.000 2.289 65 H HA -0.054 4.506 4.556 0.007 0.000 0.296 65 H C 1.813 177.236 175.328 0.159 0.000 1.091 65 H CA 2.495 58.624 56.048 0.135 0.000 1.274 65 H CB -0.024 29.790 29.762 0.087 0.000 1.364 65 H HN 0.175 nan 8.280 nan 0.000 0.490 66 R N -0.179 120.278 120.500 -0.072 0.000 2.092 66 R HA -0.012 4.333 4.340 0.007 0.000 0.231 66 R C 2.596 178.850 176.300 -0.077 0.000 1.119 66 R CA 0.889 56.908 56.100 -0.136 0.000 0.970 66 R CB -0.273 30.029 30.300 0.004 0.000 0.864 66 R HN 0.455 nan 8.270 nan 0.000 0.440 67 A N 1.333 124.139 122.820 -0.023 0.000 1.930 67 A HA -0.149 4.175 4.320 0.007 0.000 0.217 67 A C 1.873 179.442 177.584 -0.026 0.000 1.175 67 A CA 1.166 53.194 52.037 -0.015 0.000 0.627 67 A CB -0.156 18.846 19.000 0.004 0.000 0.815 67 A HN 0.145 nan 8.150 nan 0.000 0.443 68 E N -0.046 120.150 120.200 -0.007 0.000 2.077 68 E HA -0.111 4.243 4.350 0.007 0.000 0.193 68 E C 2.212 178.757 176.600 -0.093 0.000 0.989 68 E CA 1.253 57.646 56.400 -0.011 0.000 0.800 68 E CB -0.601 29.160 29.700 0.102 0.000 0.746 68 E HN 0.395 nan 8.360 nan 0.000 0.452 69 V N 1.605 121.446 119.914 -0.122 0.000 2.295 69 V HA -0.259 3.865 4.120 0.007 0.000 0.246 69 V C 2.427 178.454 176.094 -0.113 0.000 1.049 69 V CA 1.831 64.056 62.300 -0.125 0.000 1.024 69 V CB -0.444 31.349 31.823 -0.050 0.000 0.648 69 V HN 0.203 nan 8.190 nan 0.000 0.447 70 R N -0.416 120.042 120.500 -0.070 0.000 2.096 70 R HA -0.155 4.190 4.340 0.007 0.000 0.235 70 R C 2.509 178.764 176.300 -0.075 0.000 1.127 70 R CA 1.483 57.553 56.100 -0.051 0.000 0.968 70 R CB -0.433 29.852 30.300 -0.026 0.000 0.861 70 R HN 0.468 nan 8.270 nan 0.000 0.440 71 R N 0.978 121.429 120.500 -0.082 0.000 2.080 71 R HA -0.141 4.204 4.340 0.007 0.000 0.236 71 R C 2.129 178.348 176.300 -0.135 0.000 1.137 71 R CA 1.798 57.844 56.100 -0.089 0.000 0.943 71 R CB -0.272 29.984 30.300 -0.074 0.000 0.846 71 R HN 0.214 nan 8.270 nan 0.000 0.431 72 A N 0.437 123.137 122.820 -0.201 0.000 1.898 72 A HA -0.088 4.236 4.320 0.007 0.000 0.216 72 A C 2.255 179.647 177.584 -0.321 0.000 1.181 72 A CA 1.336 53.199 52.037 -0.291 0.000 0.620 72 A CB -0.741 18.001 19.000 -0.430 0.000 0.819 72 A HN 0.296 nan 8.150 nan 0.000 0.442 73 V N 0.982 120.708 119.914 -0.313 0.000 2.490 73 V HA -0.190 3.934 4.120 0.007 0.000 0.250 73 V C 1.506 177.510 176.094 -0.150 0.000 1.061 73 V CA 2.270 64.421 62.300 -0.249 0.000 1.064 73 V CB -0.683 31.071 31.823 -0.115 0.000 0.670 73 V HN 0.596 nan 8.190 nan 0.000 0.461 74 N N 0.066 118.696 118.700 -0.117 0.000 2.336 74 N HA 0.009 4.753 4.740 0.007 0.000 0.189 74 N C 0.372 175.832 175.510 -0.083 0.000 1.113 74 N CA 0.141 53.145 53.050 -0.077 0.000 0.858 74 N CB -0.049 38.407 38.487 -0.052 0.000 0.970 74 N HN 0.534 nan 8.380 nan 0.000 0.471 75 D N 1.563 121.895 120.400 -0.113 0.000 2.339 75 D HA 0.014 4.658 4.640 0.007 0.000 0.256 75 D C 0.787 177.031 176.300 -0.093 0.000 1.214 75 D CA 0.145 54.086 54.000 -0.099 0.000 0.877 75 D CB 1.106 41.834 40.800 -0.120 0.000 1.111 75 D HN 0.135 nan 8.370 nan 0.000 0.478 76 E N 2.935 123.096 120.200 -0.064 0.000 2.110 76 E HA -0.185 4.169 4.350 0.007 0.000 0.193 76 E C 1.681 178.246 176.600 -0.059 0.000 0.988 76 E CA 0.772 57.142 56.400 -0.051 0.000 0.804 76 E CB 0.351 30.034 29.700 -0.028 0.000 0.745 76 E HN 0.384 nan 8.360 nan 0.000 0.458 77 R N 0.515 120.979 120.500 -0.060 0.000 2.062 77 R HA -0.030 4.314 4.340 0.007 0.000 0.229 77 R C 2.468 178.721 176.300 -0.078 0.000 1.128 77 R CA 0.775 56.841 56.100 -0.056 0.000 0.960 77 R CB -0.920 29.352 30.300 -0.047 0.000 0.855 77 R HN 0.245 nan 8.270 nan 0.000 0.432 78 L N 0.512 121.672 121.223 -0.104 0.000 2.083 78 L HA -0.139 4.205 4.340 0.007 0.000 0.209 78 L C 2.251 179.022 176.870 -0.165 0.000 1.083 78 L CA 1.525 56.286 54.840 -0.132 0.000 0.752 78 L CB -0.806 41.151 42.059 -0.170 0.000 0.899 78 L HN 0.173 nan 8.230 nan 0.000 0.433 79 T N -1.376 113.064 114.554 -0.190 0.000 2.821 79 T HA -0.154 4.200 4.350 0.007 0.000 0.267 79 T C 1.933 176.444 174.700 -0.315 0.000 1.046 79 T CA 1.777 63.695 62.100 -0.303 0.000 1.139 79 T CB -0.225 68.484 68.868 -0.265 0.000 0.871 79 T HN 0.326 nan 8.240 nan 0.000 0.454 80 T N 2.583 117.057 114.554 -0.132 0.000 2.746 80 T HA -0.034 4.320 4.350 0.007 0.000 0.267 80 T C 1.933 176.620 174.700 -0.020 0.000 1.039 80 T CA 0.739 62.823 62.100 -0.026 0.000 1.142 80 T CB -0.277 68.592 68.868 0.001 0.000 0.866 80 T HN 0.212 nan 8.240 nan 0.000 0.444 81 I N 1.696 122.236 120.570 -0.050 0.000 2.179 81 I HA -0.150 4.025 4.170 0.007 0.000 0.242 81 I C 2.940 179.043 176.117 -0.022 0.000 1.088 81 I CA 1.334 62.617 61.300 -0.029 0.000 1.357 81 I CB -1.609 36.368 38.000 -0.038 0.000 1.051 81 I HN 0.195 nan 8.210 nan 0.000 0.409 82 A N 0.082 122.858 122.820 -0.072 0.000 1.902 82 A HA -0.235 4.090 4.320 0.007 0.000 0.217 82 A C 2.182 179.788 177.584 0.036 0.000 1.181 82 A CA 1.620 53.632 52.037 -0.042 0.000 0.623 82 A CB -1.212 17.729 19.000 -0.100 0.000 0.818 82 A HN 0.520 nan 8.150 nan 0.000 0.443 83 H N -0.595 118.485 119.070 0.017 0.000 2.387 83 H HA -0.078 4.483 4.556 0.008 0.000 0.299 83 H C 1.930 177.266 175.328 0.013 0.000 1.090 83 H CA 0.946 57.004 56.048 0.017 0.000 1.332 83 H CB 0.094 29.862 29.762 0.011 0.000 1.386 83 H HN 0.438 nan 8.280 nan 0.000 0.516 84 N N 0.063 118.844 118.700 0.136 0.000 2.216 84 N HA -0.100 4.644 4.740 0.007 0.000 0.183 84 N C 1.762 177.306 175.510 0.057 0.000 1.017 84 N CA 0.918 54.013 53.050 0.076 0.000 0.861 84 N CB 0.081 38.597 38.487 0.049 0.000 0.986 84 N HN 0.332 nan 8.380 nan 0.000 0.428 85 M N -0.668 118.964 119.600 0.053 0.000 2.193 85 M HA 0.049 4.533 4.480 0.007 0.000 0.265 85 M C 1.869 178.198 176.300 0.049 0.000 1.071 85 M CA 1.007 56.332 55.300 0.042 0.000 1.140 85 M CB -0.583 32.038 32.600 0.034 0.000 1.369 85 M HN 0.003 nan 8.290 nan 0.000 0.423 86 S N -1.116 114.625 115.700 0.068 0.000 2.649 86 S HA 0.443 4.917 4.470 0.007 0.000 0.246 86 S C 0.592 175.240 174.600 0.080 0.000 1.057 86 S CA 0.556 58.798 58.200 0.069 0.000 1.051 86 S CB 0.349 63.596 63.200 0.077 0.000 1.018 86 S HN 0.651 nan 8.310 nan 0.000 0.569 87 G N 1.776 110.638 108.800 0.103 0.000 2.498 87 G HA2 -0.091 3.874 3.960 0.007 0.000 0.651 87 G HA3 -0.091 3.874 3.960 0.007 0.000 0.651 87 G C -2.565 172.410 174.900 0.126 0.000 1.284 87 G CA -0.197 44.953 45.100 0.083 0.000 0.950 87 G HN 0.063 nan 8.290 nan 0.000 0.511 88 P HA -0.002 nan 4.420 nan 0.000 0.229 88 P C 0.521 177.852 177.300 0.052 0.000 1.160 88 P CA 0.926 63.975 63.100 -0.085 0.000 0.777 88 P CB -0.096 31.538 31.700 -0.111 0.000 0.814 89 N N -0.228 118.530 118.700 0.096 0.000 3.194 89 N HA 0.196 4.941 4.740 0.007 0.000 0.271 89 N C 0.050 175.643 175.510 0.138 0.000 1.308 89 N CA -0.114 52.998 53.050 0.103 0.000 1.042 89 N CB 0.282 38.803 38.487 0.057 0.000 1.310 89 N HN -0.164 nan 8.380 nan 0.000 0.502 90 S N -0.688 115.136 115.700 0.206 0.000 2.663 90 S HA 0.181 4.655 4.470 0.007 0.000 0.243 90 S C 0.798 175.531 174.600 0.222 0.000 1.009 90 S CA -0.331 57.982 58.200 0.189 0.000 0.988 90 S CB 0.422 63.719 63.200 0.160 0.000 0.896 90 S HN 0.339 nan 8.310 nan 0.000 0.502 91 S N -0.402 115.422 115.700 0.207 0.000 2.692 91 S HA 0.124 4.599 4.470 0.007 0.000 0.269 91 S C 1.632 176.353 174.600 0.202 0.000 1.080 91 S CA -0.007 58.331 58.200 0.231 0.000 1.058 91 S CB 0.049 63.337 63.200 0.145 0.000 0.982 91 S HN 0.368 nan 8.310 nan 0.000 0.534 92 S N 2.060 117.836 115.700 0.127 0.000 2.356 92 S HA -0.129 4.345 4.470 0.007 0.000 0.223 92 S C 1.732 176.372 174.600 0.065 0.000 1.032 92 S CA 1.303 59.553 58.200 0.084 0.000 1.005 92 S CB -0.218 63.014 63.200 0.054 0.000 0.867 92 S HN 0.390 nan 8.310 nan 0.000 0.449 93 E N -0.109 120.100 120.200 0.016 0.000 2.150 93 E HA -0.120 4.234 4.350 0.007 0.000 0.193 93 E C 1.718 178.291 176.600 -0.046 0.000 0.985 93 E CA 0.824 57.187 56.400 -0.061 0.000 0.814 93 E CB -0.376 29.228 29.700 -0.160 0.000 0.752 93 E HN 0.738 nan 8.360 nan 0.000 0.466 94 W N 1.499 122.802 121.300 0.006 0.000 2.358 94 W HA -0.151 4.512 4.660 0.005 0.000 0.303 94 W C 2.752 179.266 176.519 -0.008 0.000 1.208 94 W CA 1.178 58.520 57.345 -0.004 0.000 1.274 94 W CB -0.285 29.164 29.460 -0.018 0.000 1.138 94 W HN -0.039 nan 8.180 nan 0.000 0.515 95 S N 0.419 116.259 115.700 0.234 0.000 2.383 95 S HA -0.162 4.312 4.470 0.007 0.000 0.227 95 S C 1.672 176.328 174.600 0.093 0.000 1.026 95 S CA 1.215 59.496 58.200 0.134 0.000 0.981 95 S CB -0.461 62.798 63.200 0.098 0.000 0.818 95 S HN 0.177 nan 8.310 nan 0.000 0.472 96 I N 1.304 121.919 120.570 0.075 0.000 2.163 96 I HA -0.223 3.952 4.170 0.007 0.000 0.243 96 I C 2.680 178.833 176.117 0.059 0.000 1.085 96 I CA 1.456 62.786 61.300 0.050 0.000 1.347 96 I CB -0.302 37.714 38.000 0.026 0.000 1.044 96 I HN 0.252 nan 8.210 nan 0.000 0.408 97 E N 1.281 121.526 120.200 0.075 0.000 2.110 97 E HA -0.167 4.187 4.350 0.007 0.000 0.193 97 E C 2.112 178.770 176.600 0.097 0.000 0.988 97 E CA 1.544 58.005 56.400 0.102 0.000 0.804 97 E CB -0.455 29.319 29.700 0.124 0.000 0.745 97 E HN 0.423 nan 8.360 nan 0.000 0.458 98 G N -0.302 108.551 108.800 0.087 0.000 2.471 98 G HA2 -0.220 3.745 3.960 0.007 0.000 0.219 98 G HA3 -0.220 3.745 3.960 0.007 0.000 0.219 98 G C 1.639 176.562 174.900 0.039 0.000 1.125 98 G CA 0.622 45.748 45.100 0.043 0.000 0.775 98 G HN 0.177 nan 8.290 nan 0.000 0.548 99 R N -0.294 120.234 120.500 0.047 0.000 2.195 99 R HA 0.146 4.491 4.340 0.007 0.000 0.197 99 R C 0.977 177.300 176.300 0.039 0.000 0.990 99 R CA -0.132 55.990 56.100 0.037 0.000 1.048 99 R CB 0.165 30.486 30.300 0.034 0.000 0.997 99 R HN 0.349 nan 8.270 nan 0.000 0.502 100 R N 0.867 121.395 120.500 0.047 0.000 2.428 100 R HA 0.446 4.790 4.340 0.007 0.000 0.294 100 R C -0.743 175.587 176.300 0.049 0.000 1.000 100 R CA -0.538 55.586 56.100 0.041 0.000 0.960 100 R CB 1.056 31.378 30.300 0.036 0.000 1.076 100 R HN -0.035 nan 8.270 nan 0.000 0.475 101 L N 1.628 122.874 121.223 0.038 0.000 1.507 101 L HA 0.086 4.430 4.340 0.007 0.000 0.681 101 L C -1.190 175.698 176.870 0.030 0.000 1.311 101 L CA 0.817 55.678 54.840 0.035 0.000 1.395 101 L CB -0.472 41.614 42.059 0.044 0.000 2.260 101 L HN 1.109 nan 8.230 nan 0.000 0.990 102 V N 0.000 119.928 119.914 0.023 0.000 2.409 102 V HA 0.000 4.124 4.120 0.007 0.000 0.244 102 V CA 0.000 62.311 62.300 0.019 0.000 1.235 102 V CB 0.000 31.834 31.823 0.019 0.000 1.184 102 V HN 0.000 nan 8.190 nan 0.000 0.556