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 3afa_1_F DATA FIRST_RESID 19 DATA SEQUENCE RKVLRDNIQG ITKPAIRRLA RRGGVKRISG LIYEETRGVL KVFLENVIRD DATA SEQUENCE AVTYTEHAKR KTVTAMDVVY ALKRQGRTLY GFGG 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 19 R HA 0.000 nan 4.340 nan 0.000 0.208 19 R C 0.000 176.302 176.300 0.004 0.000 0.893 19 R CA 0.000 56.102 56.100 0.004 0.000 0.921 19 R CB 0.000 30.303 30.300 0.004 0.000 0.687 20 K N 1.232 121.634 120.400 0.004 0.000 2.575 20 K HA 0.306 4.626 4.320 -0.000 0.000 0.255 20 K C -1.459 175.143 176.600 0.004 0.000 0.953 20 K CA -0.428 55.861 56.287 0.004 0.000 0.840 20 K CB 2.193 34.695 32.500 0.004 0.000 1.303 20 K HN 0.150 nan 8.250 nan 0.000 0.438 21 V N 5.134 125.050 119.914 0.003 0.000 2.681 21 V HA 0.015 4.134 4.120 -0.000 0.000 0.306 21 V C 0.381 176.477 176.094 0.004 0.000 1.077 21 V CA 0.323 62.625 62.300 0.004 0.000 1.224 21 V CB -0.237 31.588 31.823 0.003 0.000 0.879 21 V HN 0.588 nan 8.190 nan 0.000 0.494 22 L N 7.222 128.448 121.223 0.005 0.000 2.265 22 L HA 0.632 4.972 4.340 -0.000 0.000 0.289 22 L C 0.185 177.059 176.870 0.006 0.000 1.033 22 L CA -0.226 54.617 54.840 0.005 0.000 0.814 22 L CB 0.983 43.045 42.059 0.006 0.000 1.203 22 L HN 0.689 nan 8.230 nan 0.000 0.423 23 R N 1.724 122.227 120.500 0.006 0.000 2.668 23 R HA 0.274 4.614 4.340 -0.000 0.000 0.272 23 R C -0.567 175.738 176.300 0.007 0.000 1.019 23 R CA -0.970 55.133 56.100 0.006 0.000 0.894 23 R CB 1.527 31.830 30.300 0.005 0.000 1.228 23 R HN 0.498 nan 8.270 nan 0.000 0.460 24 D N 0.610 121.015 120.400 0.008 0.000 3.018 24 D HA -0.195 4.445 4.640 -0.000 0.000 0.224 24 D C 0.302 176.608 176.300 0.010 0.000 1.185 24 D CA 1.046 55.051 54.000 0.009 0.000 0.858 24 D CB -0.515 40.289 40.800 0.007 0.000 1.112 24 D HN 0.627 nan 8.370 nan 0.000 0.415 25 N N -0.191 118.515 118.700 0.010 0.000 2.519 25 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 25 N C 1.848 177.366 175.510 0.014 0.000 1.062 25 N CA 0.744 53.800 53.050 0.011 0.000 0.910 25 N CB -0.042 38.452 38.487 0.011 0.000 0.958 25 N HN 0.471 nan 8.380 nan 0.000 0.445 26 I N 1.756 122.336 120.570 0.017 0.000 2.454 26 I HA -0.203 3.967 4.170 -0.000 0.000 0.254 26 I C 1.782 177.911 176.117 0.019 0.000 1.156 26 I CA 1.297 62.610 61.300 0.021 0.000 1.433 26 I CB -0.116 37.898 38.000 0.024 0.000 1.082 26 I HN -0.022 nan 8.210 nan 0.000 0.432 27 Q N 0.192 120.000 119.800 0.014 0.000 2.515 27 Q HA 0.060 4.400 4.340 -0.000 0.000 0.212 27 Q C 2.064 178.066 176.000 0.003 0.000 0.970 27 Q CA 0.937 56.746 55.803 0.009 0.000 0.941 27 Q CB -0.541 28.200 28.738 0.005 0.000 0.998 27 Q HN 0.633 nan 8.270 nan 0.000 0.518 28 G N 0.241 109.045 108.800 0.006 0.000 2.598 28 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.215 28 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.215 28 G C 0.705 175.607 174.900 0.003 0.000 1.131 28 G CA -0.097 45.004 45.100 0.003 0.000 0.785 28 G HN 0.175 nan 8.290 nan 0.000 0.539 29 I N 3.480 124.056 120.570 0.009 0.000 2.241 29 I HA 0.155 4.325 4.170 -0.000 0.000 0.294 29 I C 1.133 177.253 176.117 0.005 0.000 1.145 29 I CA -0.952 60.356 61.300 0.012 0.000 1.261 29 I CB -0.951 37.064 38.000 0.025 0.000 1.475 29 I HN -0.019 nan 8.210 nan 0.000 0.533 30 T N 1.357 115.902 114.554 -0.015 0.000 2.802 30 T HA 0.110 4.460 4.350 -0.000 0.000 0.305 30 T C 1.324 175.973 174.700 -0.084 0.000 1.053 30 T CA -0.403 61.668 62.100 -0.049 0.000 1.058 30 T CB 1.619 70.454 68.868 -0.055 0.000 0.988 30 T HN 0.610 nan 8.240 nan 0.000 0.539 31 K N 1.187 121.464 120.400 -0.204 0.000 2.009 31 K HA -0.070 4.250 4.320 -0.000 0.000 0.210 31 K C -0.590 175.861 176.600 -0.248 0.000 1.049 31 K CA 1.342 57.351 56.287 -0.463 0.000 0.929 31 K CB -1.157 30.932 32.500 -0.685 0.000 0.714 31 K HN 0.528 nan 8.250 nan 0.000 0.440 32 P HA -0.137 nan 4.420 nan 0.000 0.218 32 P C 0.960 178.246 177.300 -0.023 0.000 1.149 32 P CA 1.755 64.812 63.100 -0.072 0.000 0.817 32 P CB -0.031 31.632 31.700 -0.061 0.000 0.785 33 A N -0.240 122.568 122.820 -0.020 0.000 1.929 33 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 33 A C 2.299 179.900 177.584 0.029 0.000 1.176 33 A CA 1.060 53.099 52.037 0.003 0.000 0.628 33 A CB -1.437 17.563 19.000 0.001 0.000 0.816 33 A HN 0.119 nan 8.150 nan 0.000 0.444 34 I N -1.016 119.589 120.570 0.059 0.000 2.439 34 I HA -0.180 3.990 4.170 -0.000 0.000 0.251 34 I C 2.614 178.808 176.117 0.129 0.000 1.139 34 I CA 1.284 62.653 61.300 0.114 0.000 1.438 34 I CB -0.216 37.925 38.000 0.235 0.000 1.085 34 I HN 0.359 nan 8.210 nan 0.000 0.427 35 R N 1.224 121.811 120.500 0.145 0.000 2.073 35 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 35 R C 2.466 178.802 176.300 0.061 0.000 1.134 35 R CA 1.402 57.580 56.100 0.130 0.000 0.952 35 R CB -0.112 30.251 30.300 0.105 0.000 0.850 35 R HN 0.233 nan 8.270 nan 0.000 0.433 36 R N 0.295 120.818 120.500 0.039 0.000 2.083 36 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 36 R C 2.448 178.757 176.300 0.017 0.000 1.137 36 R CA 1.744 57.857 56.100 0.021 0.000 0.951 36 R CB -0.503 29.805 30.300 0.013 0.000 0.851 36 R HN 0.279 nan 8.270 nan 0.000 0.434 37 L N 0.083 121.317 121.223 0.017 0.000 2.083 37 L HA -0.165 4.175 4.340 -0.000 0.000 0.209 37 L C 2.650 179.520 176.870 0.001 0.000 1.083 37 L CA 1.282 56.124 54.840 0.004 0.000 0.752 37 L CB -0.477 41.581 42.059 -0.002 0.000 0.899 37 L HN 0.250 nan 8.230 nan 0.000 0.433 38 A N -0.603 122.225 122.820 0.013 0.000 1.969 38 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 38 A C 2.347 179.933 177.584 0.003 0.000 1.169 38 A CA 0.981 53.020 52.037 0.003 0.000 0.635 38 A CB -0.295 18.710 19.000 0.009 0.000 0.810 38 A HN 0.213 nan 8.150 nan 0.000 0.445 39 R N -0.331 120.175 120.500 0.010 0.000 2.073 39 R HA -0.101 4.239 4.340 -0.000 0.000 0.234 39 R C 2.279 178.580 176.300 0.001 0.000 1.134 39 R CA 1.689 57.794 56.100 0.007 0.000 0.952 39 R CB -0.777 29.530 30.300 0.011 0.000 0.850 39 R HN 0.659 nan 8.270 nan 0.000 0.433 40 R N 0.218 120.718 120.500 -0.001 0.000 2.152 40 R HA -0.077 4.263 4.340 -0.000 0.000 0.232 40 R C 1.819 178.113 176.300 -0.009 0.000 1.117 40 R CA 1.553 57.651 56.100 -0.004 0.000 0.981 40 R CB -0.397 29.899 30.300 -0.006 0.000 0.870 40 R HN 0.295 nan 8.270 nan 0.000 0.451 41 G N -1.294 107.499 108.800 -0.012 0.000 2.920 41 G HA2 0.141 4.101 3.960 -0.000 0.000 0.208 41 G HA3 0.141 4.101 3.960 -0.000 0.000 0.208 41 G C 0.764 175.656 174.900 -0.014 0.000 1.159 41 G CA 0.307 45.397 45.100 -0.017 0.000 0.784 41 G HN 0.531 nan 8.290 nan 0.000 0.535 42 G N -1.185 107.609 108.800 -0.009 0.000 2.136 42 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.242 42 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.242 42 G C 0.159 175.055 174.900 -0.008 0.000 0.989 42 G CA 0.080 45.176 45.100 -0.008 0.000 0.682 42 G HN 0.710 nan 8.290 nan 0.000 0.522 43 V N 0.729 120.639 119.914 -0.008 0.000 2.461 43 V HA 0.413 4.533 4.120 -0.000 0.000 0.275 43 V C 1.488 177.581 176.094 -0.002 0.000 1.047 43 V CA 0.656 62.950 62.300 -0.008 0.000 0.955 43 V CB 1.600 33.415 31.823 -0.014 0.000 0.988 43 V HN 0.375 nan 8.190 nan 0.000 0.471 44 K N 3.822 124.220 120.400 -0.003 0.000 2.168 44 K HA 0.197 4.517 4.320 -0.000 0.000 0.201 44 K C 0.968 177.571 176.600 0.004 0.000 1.049 44 K CA 0.372 56.660 56.287 0.002 0.000 0.974 44 K CB 0.389 32.889 32.500 -0.000 0.000 0.792 44 K HN 0.579 nan 8.250 nan 0.000 0.463 45 R N 0.620 121.119 120.500 -0.002 0.000 2.686 45 R HA 0.461 4.801 4.340 -0.000 0.000 0.286 45 R C -1.415 174.875 176.300 -0.015 0.000 0.969 45 R CA -0.506 55.593 56.100 -0.001 0.000 0.898 45 R CB 1.422 31.721 30.300 -0.003 0.000 1.183 45 R HN 0.045 nan 8.270 nan 0.000 0.456 46 I N 2.663 123.225 120.570 -0.013 0.000 2.439 46 I HA 0.195 4.365 4.170 -0.000 0.000 0.285 46 I C 0.091 176.161 176.117 -0.079 0.000 1.021 46 I CA -0.745 60.517 61.300 -0.063 0.000 1.091 46 I CB 2.031 39.995 38.000 -0.060 0.000 1.242 46 I HN 0.613 nan 8.210 nan 0.000 0.439 47 S N 3.980 119.613 115.700 -0.112 0.000 2.572 47 S HA 0.161 4.631 4.470 -0.000 0.000 0.279 47 S C 1.482 175.996 174.600 -0.143 0.000 1.341 47 S CA 0.185 58.330 58.200 -0.091 0.000 1.043 47 S CB 1.458 64.610 63.200 -0.081 0.000 0.887 47 S HN 0.861 nan 8.310 nan 0.000 0.516 48 G N 2.220 110.998 108.800 -0.037 0.000 2.479 48 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.220 48 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.220 48 G C 1.085 175.975 174.900 -0.016 0.000 1.115 48 G CA 0.711 45.835 45.100 0.039 0.000 0.757 48 G HN 0.746 nan 8.290 nan 0.000 0.560 49 L N 0.515 121.688 121.223 -0.083 0.000 2.591 49 L HA 0.178 4.518 4.340 -0.000 0.000 0.228 49 L C 2.257 179.035 176.870 -0.154 0.000 1.133 49 L CA -0.429 54.368 54.840 -0.072 0.000 0.880 49 L CB -0.071 41.961 42.059 -0.045 0.000 1.033 49 L HN 0.085 nan 8.230 nan 0.000 0.450 50 I N -0.376 119.990 120.570 -0.341 0.000 2.286 50 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 50 I C 2.467 178.387 176.117 -0.329 0.000 1.115 50 I CA 1.760 62.832 61.300 -0.380 0.000 1.392 50 I CB -0.801 36.898 38.000 -0.502 0.000 1.065 50 I HN 0.236 nan 8.210 nan 0.000 0.418 51 Y N 1.202 121.499 120.300 -0.005 0.000 2.165 51 Y HA -0.191 4.359 4.550 -0.000 0.000 0.286 51 Y C 2.624 178.522 175.900 -0.003 0.000 1.155 51 Y CA 0.943 59.040 58.100 -0.005 0.000 1.164 51 Y CB -0.842 37.616 38.460 -0.004 0.000 0.978 51 Y HN 0.177 nan 8.280 nan 0.000 0.513 52 E N 0.102 120.366 120.200 0.106 0.000 2.107 52 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 52 E C 2.050 178.667 176.600 0.029 0.000 0.982 52 E CA 0.675 57.114 56.400 0.065 0.000 0.809 52 E CB -0.072 29.659 29.700 0.051 0.000 0.756 52 E HN 0.514 nan 8.360 nan 0.000 0.459 53 E N 0.305 120.503 120.200 -0.003 0.000 2.051 53 E HA -0.114 4.236 4.350 -0.000 0.000 0.192 53 E C 2.122 178.719 176.600 -0.004 0.000 0.991 53 E CA 1.176 57.569 56.400 -0.012 0.000 0.799 53 E CB -0.383 29.295 29.700 -0.037 0.000 0.748 53 E HN 0.211 nan 8.360 nan 0.000 0.449 54 T N 1.444 115.994 114.554 -0.007 0.000 2.720 54 T HA -0.154 4.196 4.350 -0.000 0.000 0.268 54 T C 1.931 176.645 174.700 0.022 0.000 1.037 54 T CA 1.286 63.387 62.100 0.002 0.000 1.144 54 T CB -0.154 68.721 68.868 0.012 0.000 0.864 54 T HN 0.172 nan 8.240 nan 0.000 0.444 55 R N 0.488 121.012 120.500 0.040 0.000 2.091 55 R HA -0.053 4.287 4.340 -0.000 0.000 0.238 55 R C 2.919 179.241 176.300 0.037 0.000 1.136 55 R CA 1.403 57.528 56.100 0.042 0.000 0.959 55 R CB -0.832 29.497 30.300 0.048 0.000 0.856 55 R HN 0.460 nan 8.270 nan 0.000 0.437 56 G N 0.489 109.308 108.800 0.032 0.000 2.418 56 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.217 56 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.217 56 G C 1.481 176.404 174.900 0.039 0.000 1.158 56 G CA 0.649 45.768 45.100 0.031 0.000 0.771 56 G HN 0.135 nan 8.290 nan 0.000 0.545 57 V N 0.566 120.500 119.914 0.034 0.000 2.358 57 V HA -0.092 4.028 4.120 -0.000 0.000 0.246 57 V C 2.659 178.798 176.094 0.075 0.000 1.047 57 V CA 1.520 63.846 62.300 0.044 0.000 1.035 57 V CB -0.314 31.518 31.823 0.015 0.000 0.658 57 V HN 0.355 nan 8.190 nan 0.000 0.452 58 L N 0.638 121.893 121.223 0.053 0.000 2.012 58 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 58 L C 2.417 179.369 176.870 0.136 0.000 1.073 58 L CA 2.343 57.229 54.840 0.077 0.000 0.748 58 L CB -0.829 41.254 42.059 0.040 0.000 0.891 58 L HN 0.274 nan 8.230 nan 0.000 0.431 59 K N -1.203 119.250 120.400 0.090 0.000 2.063 59 K HA -0.150 4.170 4.320 -0.000 0.000 0.208 59 K C 1.920 178.568 176.600 0.081 0.000 1.048 59 K CA 1.833 58.166 56.287 0.076 0.000 0.928 59 K CB -0.170 32.360 32.500 0.049 0.000 0.713 59 K HN 0.283 nan 8.250 nan 0.000 0.442 60 V N 0.931 120.897 119.914 0.086 0.000 2.343 60 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 60 V C 2.002 178.153 176.094 0.095 0.000 1.051 60 V CA 1.947 64.290 62.300 0.072 0.000 1.036 60 V CB -0.557 31.308 31.823 0.069 0.000 0.654 60 V HN 0.362 nan 8.190 nan 0.000 0.451 61 F N -0.070 119.880 119.950 0.000 0.000 2.102 61 F HA -0.190 4.337 4.527 -0.000 0.000 0.298 61 F C 2.134 177.933 175.800 -0.001 0.000 1.105 61 F CA 1.743 59.743 58.000 -0.000 0.000 1.239 61 F CB -0.196 38.803 39.000 -0.001 0.000 0.991 61 F HN 0.003 nan 8.300 nan 0.000 0.474 62 L N 0.096 121.423 121.223 0.172 0.000 2.046 62 L HA -0.217 4.123 4.340 -0.000 0.000 0.208 62 L C 2.382 179.223 176.870 -0.048 0.000 1.077 62 L CA 1.796 56.668 54.840 0.054 0.000 0.747 62 L CB -0.592 41.536 42.059 0.115 0.000 0.896 62 L HN 0.245 nan 8.230 nan 0.000 0.432 63 E N -0.168 120.018 120.200 -0.024 0.000 2.038 63 E HA -0.234 4.116 4.350 -0.000 0.000 0.195 63 E C 1.847 178.402 176.600 -0.076 0.000 1.000 63 E CA 1.437 57.815 56.400 -0.036 0.000 0.803 63 E CB -0.177 29.513 29.700 -0.016 0.000 0.750 63 E HN 0.501 nan 8.360 nan 0.000 0.448 64 N N 0.523 119.156 118.700 -0.111 0.000 2.166 64 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 64 N C 1.937 177.343 175.510 -0.174 0.000 1.019 64 N CA 0.940 53.908 53.050 -0.137 0.000 0.856 64 N CB -0.329 38.068 38.487 -0.151 0.000 0.993 64 N HN 0.034 nan 8.380 nan 0.000 0.426 65 V N 1.396 121.152 119.914 -0.263 0.000 2.407 65 V HA -0.057 4.063 4.120 -0.000 0.000 0.245 65 V C 2.288 178.317 176.094 -0.108 0.000 1.041 65 V CA 0.880 63.041 62.300 -0.231 0.000 1.040 65 V CB -0.304 31.306 31.823 -0.356 0.000 0.671 65 V HN 0.176 nan 8.190 nan 0.000 0.455 66 I N -0.066 120.450 120.570 -0.089 0.000 2.226 66 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 66 I C 2.763 178.861 176.117 -0.031 0.000 1.100 66 I CA 1.670 62.945 61.300 -0.041 0.000 1.374 66 I CB -0.366 37.617 38.000 -0.028 0.000 1.057 66 I HN 0.241 nan 8.210 nan 0.000 0.413 67 R N 0.943 121.414 120.500 -0.048 0.000 2.083 67 R HA -0.222 4.118 4.340 -0.000 0.000 0.237 67 R C 1.807 178.071 176.300 -0.060 0.000 1.137 67 R CA 2.253 58.324 56.100 -0.048 0.000 0.951 67 R CB -0.182 30.084 30.300 -0.056 0.000 0.851 67 R HN 0.274 nan 8.270 nan 0.000 0.434 68 D N 0.118 120.479 120.400 -0.065 0.000 2.117 68 D HA -0.068 4.572 4.640 -0.000 0.000 0.198 68 D C 1.769 178.070 176.300 0.002 0.000 0.982 68 D CA 1.473 55.420 54.000 -0.089 0.000 0.828 68 D CB -0.310 40.464 40.800 -0.044 0.000 0.967 68 D HN 0.387 nan 8.370 nan 0.000 0.464 69 A N 0.538 123.410 122.820 0.088 0.000 1.883 69 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 69 A C 2.477 180.143 177.584 0.137 0.000 1.186 69 A CA 1.515 53.657 52.037 0.175 0.000 0.624 69 A CB -0.898 18.153 19.000 0.084 0.000 0.822 69 A HN 0.154 nan 8.150 nan 0.000 0.444 70 V N -0.121 119.825 119.914 0.054 0.000 2.490 70 V HA -0.219 3.901 4.120 -0.000 0.000 0.250 70 V C 2.688 178.800 176.094 0.030 0.000 1.061 70 V CA 2.373 64.697 62.300 0.041 0.000 1.064 70 V CB -1.222 30.609 31.823 0.013 0.000 0.670 70 V HN 0.635 nan 8.190 nan 0.000 0.461 71 T N -0.970 113.566 114.554 -0.031 0.000 2.788 71 T HA -0.181 4.169 4.350 -0.000 0.000 0.268 71 T C 1.764 176.435 174.700 -0.049 0.000 1.044 71 T CA 1.620 63.668 62.100 -0.087 0.000 1.139 71 T CB -0.337 68.406 68.868 -0.209 0.000 0.867 71 T HN 0.465 nan 8.240 nan 0.000 0.454 72 Y N 1.731 122.065 120.300 0.057 0.000 2.293 72 Y HA -0.077 4.473 4.550 0.000 0.000 0.291 72 Y C 2.903 178.867 175.900 0.107 0.000 1.137 72 Y CA 0.605 58.754 58.100 0.081 0.000 1.202 72 Y CB -1.130 37.390 38.460 0.100 0.000 0.990 72 Y HN 0.176 nan 8.280 nan 0.000 0.537 73 T N -0.419 114.268 114.554 0.223 0.000 2.643 73 T HA -0.193 4.157 4.350 -0.000 0.000 0.264 73 T C 1.737 176.502 174.700 0.108 0.000 1.045 73 T CA 1.712 63.899 62.100 0.145 0.000 1.155 73 T CB -0.282 68.644 68.868 0.097 0.000 0.863 73 T HN 0.343 nan 8.240 nan 0.000 0.420 74 E N 0.055 120.304 120.200 0.083 0.000 2.097 74 E HA -0.211 4.139 4.350 -0.000 0.000 0.196 74 E C 2.149 178.777 176.600 0.046 0.000 1.000 74 E CA 0.999 57.429 56.400 0.049 0.000 0.804 74 E CB -0.185 29.534 29.700 0.032 0.000 0.740 74 E HN 0.503 nan 8.360 nan 0.000 0.454 75 H N -0.419 118.667 119.070 0.027 0.000 2.489 75 H HA 0.012 4.567 4.556 -0.000 0.000 0.293 75 H C 1.297 176.649 175.328 0.039 0.000 1.066 75 H CA 1.374 57.438 56.048 0.027 0.000 1.305 75 H CB 0.259 30.041 29.762 0.032 0.000 1.386 75 H HN 0.150 nan 8.280 nan 0.000 0.551 76 A N 0.531 123.387 122.820 0.059 0.000 2.308 76 A HA 0.132 4.452 4.320 -0.000 0.000 0.217 76 A C 0.940 178.517 177.584 -0.012 0.000 1.216 76 A CA 0.024 52.082 52.037 0.036 0.000 0.864 76 A CB -0.015 19.051 19.000 0.110 0.000 0.902 76 A HN 0.412 nan 8.150 nan 0.000 0.499 77 K N -0.604 119.776 120.400 -0.034 0.000 3.071 77 K HA -0.187 4.133 4.320 -0.000 0.000 0.265 77 K C -0.117 176.482 176.600 -0.001 0.000 1.060 77 K CA 0.844 57.115 56.287 -0.028 0.000 0.767 77 K CB -1.254 31.218 32.500 -0.046 0.000 1.241 77 K HN 0.619 nan 8.250 nan 0.000 0.486 78 R N 0.185 120.697 120.500 0.019 0.000 2.758 78 R HA 0.335 4.675 4.340 -0.000 0.000 0.265 78 R C 0.910 177.225 176.300 0.025 0.000 1.016 78 R CA -0.786 55.330 56.100 0.026 0.000 1.040 78 R CB 0.860 31.185 30.300 0.041 0.000 1.152 78 R HN 0.010 nan 8.270 nan 0.000 0.503 79 K N 0.020 120.433 120.400 0.022 0.000 2.373 79 K HA 0.137 4.457 4.320 -0.000 0.000 0.200 79 K C -0.350 176.264 176.600 0.023 0.000 1.054 79 K CA 0.409 56.707 56.287 0.019 0.000 1.065 79 K CB 1.209 33.717 32.500 0.014 0.000 0.886 79 K HN 0.461 nan 8.250 nan 0.000 0.546 80 T N 1.971 116.542 114.554 0.028 0.000 2.770 80 T HA 0.227 4.577 4.350 -0.000 0.000 0.297 80 T C -0.108 174.614 174.700 0.037 0.000 0.997 80 T CA -0.465 61.652 62.100 0.029 0.000 0.949 80 T CB 1.945 70.829 68.868 0.026 0.000 0.941 80 T HN -0.243 nan 8.240 nan 0.000 0.457 81 V N 5.399 125.334 119.914 0.035 0.000 2.479 81 V HA 0.215 4.335 4.120 -0.000 0.000 0.281 81 V C 1.266 177.380 176.094 0.032 0.000 1.031 81 V CA -0.353 61.972 62.300 0.041 0.000 1.038 81 V CB -0.103 31.739 31.823 0.032 0.000 0.981 81 V HN 1.058 nan 8.190 nan 0.000 0.478 82 T N 2.474 117.052 114.554 0.040 0.000 2.881 82 T HA 0.599 4.949 4.350 -0.000 0.000 0.278 82 T C 1.308 176.003 174.700 -0.009 0.000 0.982 82 T CA -0.115 61.999 62.100 0.023 0.000 0.989 82 T CB 1.776 70.664 68.868 0.033 0.000 1.058 82 T HN 0.645 nan 8.240 nan 0.000 0.529 83 A N 1.050 123.859 122.820 -0.017 0.000 1.933 83 A HA -0.025 4.295 4.320 -0.000 0.000 0.218 83 A C 2.324 179.835 177.584 -0.122 0.000 1.175 83 A CA 1.226 53.231 52.037 -0.053 0.000 0.628 83 A CB -0.886 18.135 19.000 0.036 0.000 0.814 83 A HN 0.757 nan 8.150 nan 0.000 0.444 84 M N 0.139 119.653 119.600 -0.144 0.000 2.159 84 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 84 M C 1.376 177.432 176.300 -0.407 0.000 1.063 84 M CA 1.234 56.301 55.300 -0.388 0.000 1.110 84 M CB -1.468 30.971 32.600 -0.270 0.000 1.374 84 M HN 0.366 nan 8.290 nan 0.000 0.411 85 D N 0.014 120.375 120.400 -0.065 0.000 2.123 85 D HA -0.117 4.523 4.640 -0.000 0.000 0.196 85 D C 2.235 178.568 176.300 0.054 0.000 0.992 85 D CA 1.165 55.222 54.000 0.095 0.000 0.833 85 D CB -0.175 40.711 40.800 0.144 0.000 0.954 85 D HN 0.184 nan 8.370 nan 0.000 0.455 86 V N 0.696 120.588 119.914 -0.037 0.000 2.358 86 V HA -0.173 3.947 4.120 -0.000 0.000 0.246 86 V C 2.682 178.725 176.094 -0.085 0.000 1.047 86 V CA 0.850 63.120 62.300 -0.051 0.000 1.035 86 V CB -0.352 31.407 31.823 -0.107 0.000 0.658 86 V HN 0.042 nan 8.190 nan 0.000 0.452 87 V N -0.784 119.017 119.914 -0.189 0.000 2.343 87 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 87 V C 2.261 178.260 176.094 -0.157 0.000 1.051 87 V CA 2.080 64.259 62.300 -0.203 0.000 1.036 87 V CB -0.812 30.823 31.823 -0.314 0.000 0.654 87 V HN 0.534 nan 8.190 nan 0.000 0.451 88 Y N 0.540 120.767 120.300 -0.122 0.000 2.263 88 Y HA 0.014 4.564 4.550 -0.000 0.000 0.292 88 Y C 2.500 178.394 175.900 -0.010 0.000 1.130 88 Y CA 0.645 58.612 58.100 -0.223 0.000 1.179 88 Y CB -1.236 36.780 38.460 -0.739 0.000 0.998 88 Y HN 0.178 nan 8.280 nan 0.000 0.532 89 A N 0.214 123.179 122.820 0.242 0.000 1.902 89 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 89 A C 2.265 179.913 177.584 0.107 0.000 1.181 89 A CA 1.548 53.742 52.037 0.261 0.000 0.623 89 A CB -1.112 17.989 19.000 0.168 0.000 0.818 89 A HN 0.449 nan 8.150 nan 0.000 0.443 90 L N -0.910 120.342 121.223 0.049 0.000 2.046 90 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 90 L C 2.585 179.490 176.870 0.059 0.000 1.077 90 L CA 1.835 56.692 54.840 0.028 0.000 0.747 90 L CB -0.386 41.688 42.059 0.025 0.000 0.896 90 L HN 0.375 nan 8.230 nan 0.000 0.432 91 K N 0.419 120.869 120.400 0.083 0.000 2.063 91 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 91 K C 2.226 178.880 176.600 0.091 0.000 1.048 91 K CA 1.387 57.731 56.287 0.094 0.000 0.928 91 K CB -0.057 32.517 32.500 0.122 0.000 0.713 91 K HN 0.088 nan 8.250 nan 0.000 0.442 92 R N 0.079 120.648 120.500 0.116 0.000 2.083 92 R HA -0.124 4.216 4.340 -0.000 0.000 0.237 92 R C 2.050 178.382 176.300 0.053 0.000 1.137 92 R CA 1.672 57.831 56.100 0.099 0.000 0.951 92 R CB -0.328 30.050 30.300 0.130 0.000 0.851 92 R HN 0.399 nan 8.270 nan 0.000 0.434 93 Q N -0.255 119.565 119.800 0.034 0.000 2.515 93 Q HA 0.035 4.375 4.340 -0.000 0.000 0.212 93 Q C 0.764 176.784 176.000 0.033 0.000 0.970 93 Q CA 0.852 56.660 55.803 0.008 0.000 0.941 93 Q CB 0.439 29.149 28.738 -0.047 0.000 0.998 93 Q HN 0.591 nan 8.270 nan 0.000 0.518 94 G N 2.291 111.118 108.800 0.045 0.000 2.272 94 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.280 94 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.280 94 G C 0.043 174.977 174.900 0.057 0.000 1.067 94 G CA -0.036 45.093 45.100 0.047 0.000 0.902 94 G HN 0.164 nan 8.290 nan 0.000 0.500 95 R N 0.334 120.873 120.500 0.065 0.000 2.772 95 R HA 0.196 4.536 4.340 -0.000 0.000 0.358 95 R C 0.485 176.822 176.300 0.063 0.000 1.143 95 R CA -0.197 55.953 56.100 0.083 0.000 1.153 95 R CB -0.291 30.103 30.300 0.157 0.000 1.329 95 R HN 0.295 nan 8.270 nan 0.000 0.615 96 T N 1.955 116.536 114.554 0.044 0.000 2.867 96 T HA -0.045 4.305 4.350 -0.000 0.000 0.290 96 T C 0.193 174.914 174.700 0.035 0.000 1.025 96 T CA 0.605 62.736 62.100 0.053 0.000 1.146 96 T CB 0.328 69.228 68.868 0.053 0.000 1.024 96 T HN 0.123 nan 8.240 nan 0.000 0.519 97 L N 5.279 126.567 121.223 0.108 0.000 2.333 97 L HA 0.518 4.858 4.340 -0.000 0.000 0.280 97 L C -1.390 175.682 176.870 0.336 0.000 1.004 97 L CA -0.761 54.171 54.840 0.152 0.000 0.820 97 L CB 0.878 43.013 42.059 0.127 0.000 1.247 97 L HN 0.454 nan 8.230 nan 0.000 0.416 98 Y N 3.718 124.080 120.300 0.104 0.000 2.334 98 Y HA 0.640 5.190 4.550 0.001 0.000 0.328 98 Y C 1.259 177.214 175.900 0.093 0.000 1.130 98 Y CA -0.941 57.204 58.100 0.076 0.000 1.163 98 Y CB 1.858 40.340 38.460 0.037 0.000 1.207 98 Y HN 0.751 nan 8.280 nan 0.000 0.471 99 G N 1.141 110.024 108.800 0.138 0.000 2.205 99 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.180 99 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.180 99 G C 0.045 174.673 174.900 -0.453 0.000 1.004 99 G CA -0.191 44.826 45.100 -0.137 0.000 0.670 99 G HN 0.507 nan 8.290 nan 0.000 0.496 100 F N 0.572 120.518 119.950 -0.006 0.000 2.838 100 F HA 0.390 4.917 4.527 -0.000 0.000 0.329 100 F C 2.072 177.832 175.800 -0.066 0.000 1.116 100 F CA 0.354 58.335 58.000 -0.032 0.000 1.155 100 F CB 0.729 39.711 39.000 -0.030 0.000 1.106 100 F HN 0.162 nan 8.300 nan 0.000 0.538 101 G N 0.429 109.261 108.800 0.054 0.000 2.776 101 G HA2 0.295 4.255 3.960 -0.000 0.000 0.209 101 G HA3 0.295 4.255 3.960 -0.000 0.000 0.209 101 G C 1.191 176.075 174.900 -0.027 0.000 1.145 101 G CA 0.444 45.532 45.100 -0.020 0.000 0.791 101 G HN 0.571 nan 8.290 nan 0.000 0.530 102 G N 0.000 108.786 108.800 -0.023 0.000 5.446 102 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 102 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 102 G CA 0.000 45.081 45.100 -0.031 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925