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 2nzd_1_F DATA FIRST_RESID 16 DATA SEQUENCE KRHRKVLRDN IQGITKPAIR RLARRGGVKR ISGLIYEETR GVLKVFLENV DATA SEQUENCE IRDAVTYTEH AKRKTVTAMD VVYALKRQGR TLYGFGG 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 16 K HA 0.000 nan 4.320 nan 0.000 0.191 16 K C 0.000 176.599 176.600 -0.002 0.000 0.988 16 K CA 0.000 56.289 56.287 0.004 0.000 0.838 16 K CB 0.000 32.500 32.500 0.001 0.000 1.064 17 R N 3.086 123.604 120.500 0.030 0.000 2.310 17 R HA 0.353 4.693 4.340 0.000 0.000 0.316 17 R C -0.903 175.494 176.300 0.160 0.000 1.004 17 R CA -0.706 55.432 56.100 0.063 0.000 0.900 17 R CB 0.544 30.923 30.300 0.132 0.000 1.152 17 R HN 0.721 nan 8.270 nan 0.000 0.513 18 H N 1.095 120.166 119.070 0.002 0.000 4.610 18 H HA -0.142 4.414 4.556 0.000 0.000 0.277 18 H C -0.854 174.475 175.328 0.002 0.000 0.598 18 H CA 0.208 56.257 56.048 0.002 0.000 0.749 18 H CB 0.103 29.866 29.762 0.002 0.000 1.025 18 H HN 0.459 nan 8.280 nan 0.000 0.314 19 R N 3.090 123.650 120.500 0.101 0.000 2.539 19 R HA 0.130 4.470 4.340 0.000 0.000 0.295 19 R C -0.470 175.864 176.300 0.057 0.000 1.138 19 R CA -1.027 55.109 56.100 0.061 0.000 0.936 19 R CB 1.285 31.602 30.300 0.028 0.000 1.182 19 R HN 0.543 nan 8.270 nan 0.000 0.459 20 K N 1.775 122.207 120.400 0.054 0.000 2.600 20 K HA -0.066 4.254 4.320 0.000 0.000 0.280 20 K C -0.691 175.927 176.600 0.031 0.000 0.971 20 K CA 0.508 56.819 56.287 0.041 0.000 1.053 20 K CB 0.386 32.903 32.500 0.028 0.000 0.856 20 K HN 0.282 nan 8.250 nan 0.000 0.495 21 V N 6.777 126.708 119.914 0.029 0.000 2.455 21 V HA 0.164 4.284 4.120 0.000 0.000 0.273 21 V C 0.155 176.259 176.094 0.017 0.000 1.045 21 V CA -0.462 61.851 62.300 0.022 0.000 0.976 21 V CB 0.507 32.344 31.823 0.022 0.000 0.993 21 V HN 0.545 nan 8.190 nan 0.000 0.475 22 L N 8.023 129.254 121.223 0.014 0.000 2.261 22 L HA 0.622 4.962 4.340 0.000 0.000 0.289 22 L C 0.373 177.250 176.870 0.011 0.000 1.059 22 L CA -0.157 54.691 54.840 0.013 0.000 0.816 22 L CB 0.299 42.365 42.059 0.012 0.000 1.191 22 L HN 0.716 nan 8.230 nan 0.000 0.431 23 R N 1.129 121.636 120.500 0.011 0.000 2.651 23 R HA 0.400 4.740 4.340 0.000 0.000 0.278 23 R C -0.837 175.469 176.300 0.010 0.000 1.010 23 R CA -0.978 55.129 56.100 0.011 0.000 0.896 23 R CB 1.428 31.734 30.300 0.010 0.000 1.211 23 R HN 0.410 nan 8.270 nan 0.000 0.456 24 D N 0.728 121.135 120.400 0.011 0.000 2.772 24 D HA -0.156 4.484 4.640 0.000 0.000 0.233 24 D C 0.013 176.320 176.300 0.012 0.000 1.143 24 D CA 0.931 54.938 54.000 0.012 0.000 0.700 24 D CB -0.558 40.248 40.800 0.010 0.000 1.076 24 D HN 0.703 nan 8.370 nan 0.000 0.430 25 N N -0.222 118.486 118.700 0.013 0.000 2.459 25 N HA -0.094 4.646 4.740 0.000 0.000 0.181 25 N C 1.827 177.348 175.510 0.017 0.000 1.046 25 N CA 0.370 53.428 53.050 0.014 0.000 0.904 25 N CB 0.009 38.505 38.487 0.014 0.000 0.964 25 N HN 0.435 nan 8.380 nan 0.000 0.444 26 I N 1.768 122.350 120.570 0.020 0.000 2.657 26 I HA -0.202 3.968 4.170 0.000 0.000 0.261 26 I C 1.710 177.841 176.117 0.024 0.000 1.212 26 I CA 1.236 62.551 61.300 0.025 0.000 1.453 26 I CB -0.028 37.988 38.000 0.028 0.000 1.092 26 I HN 0.021 nan 8.210 nan 0.000 0.452 27 Q N -0.386 119.425 119.800 0.018 0.000 2.403 27 Q HA 0.173 4.513 4.340 0.000 0.000 0.203 27 Q C 2.023 178.028 176.000 0.009 0.000 0.932 27 Q CA 0.807 56.618 55.803 0.013 0.000 0.945 27 Q CB -0.048 28.695 28.738 0.009 0.000 1.045 27 Q HN 0.587 nan 8.270 nan 0.000 0.511 28 G N 0.594 109.400 108.800 0.011 0.000 2.650 28 G HA2 -0.053 3.907 3.960 0.000 0.000 0.214 28 G HA3 -0.053 3.907 3.960 0.000 0.000 0.214 28 G C 0.775 175.682 174.900 0.011 0.000 1.136 28 G CA -0.083 45.022 45.100 0.009 0.000 0.789 28 G HN 0.160 nan 8.290 nan 0.000 0.536 29 I N 3.615 124.196 120.570 0.018 0.000 2.278 29 I HA 0.135 4.305 4.170 0.000 0.000 0.300 29 I C 1.149 177.279 176.117 0.022 0.000 1.174 29 I CA -0.720 60.594 61.300 0.024 0.000 1.347 29 I CB -1.129 36.892 38.000 0.034 0.000 1.473 29 I HN -0.017 nan 8.210 nan 0.000 0.595 30 T N 1.469 116.027 114.554 0.007 0.000 2.813 30 T HA 0.124 4.475 4.350 0.000 0.000 0.297 30 T C 1.293 175.975 174.700 -0.030 0.000 1.036 30 T CA -0.483 61.605 62.100 -0.019 0.000 1.044 30 T CB 1.667 70.518 68.868 -0.028 0.000 0.993 30 T HN 0.590 nan 8.240 nan 0.000 0.535 31 K N 0.909 121.233 120.400 -0.128 0.000 2.063 31 K HA -0.073 4.247 4.320 0.000 0.000 0.208 31 K C -0.823 175.703 176.600 -0.123 0.000 1.048 31 K CA 1.394 57.501 56.287 -0.299 0.000 0.928 31 K CB -1.094 31.072 32.500 -0.558 0.000 0.713 31 K HN 0.482 nan 8.250 nan 0.000 0.442 32 P HA -0.029 nan 4.420 nan 0.000 0.218 32 P C 0.867 178.179 177.300 0.019 0.000 1.152 32 P CA 1.394 64.483 63.100 -0.018 0.000 0.826 32 P CB 0.000 31.684 31.700 -0.027 0.000 0.790 33 A N -0.143 122.687 122.820 0.017 0.000 1.883 33 A HA -0.187 4.133 4.320 0.000 0.000 0.217 33 A C 2.211 179.825 177.584 0.051 0.000 1.186 33 A CA 1.607 53.660 52.037 0.028 0.000 0.624 33 A CB -1.707 17.305 19.000 0.021 0.000 0.822 33 A HN 0.111 nan 8.150 nan 0.000 0.444 34 I N -1.107 119.517 120.570 0.090 0.000 2.226 34 I HA -0.241 3.929 4.170 0.000 0.000 0.245 34 I C 2.698 178.891 176.117 0.126 0.000 1.100 34 I CA 1.565 62.940 61.300 0.126 0.000 1.374 34 I CB -0.314 37.831 38.000 0.242 0.000 1.057 34 I HN 0.340 nan 8.210 nan 0.000 0.413 35 R N 1.048 121.656 120.500 0.181 0.000 2.091 35 R HA -0.171 4.169 4.340 0.000 0.000 0.238 35 R C 2.469 178.810 176.300 0.068 0.000 1.136 35 R CA 1.475 57.664 56.100 0.148 0.000 0.959 35 R CB -0.115 30.276 30.300 0.152 0.000 0.856 35 R HN 0.304 nan 8.270 nan 0.000 0.437 36 R N 0.162 120.692 120.500 0.051 0.000 2.073 36 R HA -0.120 4.220 4.340 0.000 0.000 0.234 36 R C 2.436 178.747 176.300 0.018 0.000 1.134 36 R CA 1.533 57.650 56.100 0.028 0.000 0.952 36 R CB -0.402 29.911 30.300 0.021 0.000 0.850 36 R HN 0.252 nan 8.270 nan 0.000 0.433 37 L N 0.105 121.339 121.223 0.017 0.000 2.083 37 L HA -0.170 4.170 4.340 0.000 0.000 0.209 37 L C 2.689 179.555 176.870 -0.006 0.000 1.083 37 L CA 1.291 56.132 54.840 0.000 0.000 0.752 37 L CB -0.567 41.488 42.059 -0.007 0.000 0.899 37 L HN 0.232 nan 8.230 nan 0.000 0.433 38 A N -0.213 122.607 122.820 0.000 0.000 1.902 38 A HA -0.186 4.134 4.320 0.000 0.000 0.217 38 A C 2.395 179.975 177.584 -0.007 0.000 1.181 38 A CA 1.317 53.348 52.037 -0.011 0.000 0.623 38 A CB -0.364 18.629 19.000 -0.011 0.000 0.818 38 A HN 0.242 nan 8.150 nan 0.000 0.443 39 R N -0.565 119.938 120.500 0.004 0.000 2.073 39 R HA -0.110 4.230 4.340 0.000 0.000 0.234 39 R C 2.286 178.585 176.300 -0.002 0.000 1.134 39 R CA 1.670 57.772 56.100 0.004 0.000 0.952 39 R CB -0.833 29.473 30.300 0.010 0.000 0.850 39 R HN 0.660 nan 8.270 nan 0.000 0.433 40 R N 0.192 120.690 120.500 -0.003 0.000 2.127 40 R HA -0.090 4.250 4.340 0.000 0.000 0.238 40 R C 1.839 178.132 176.300 -0.012 0.000 1.134 40 R CA 1.618 57.714 56.100 -0.006 0.000 0.975 40 R CB -0.414 29.882 30.300 -0.007 0.000 0.865 40 R HN 0.320 nan 8.270 nan 0.000 0.447 41 G N -1.513 107.277 108.800 -0.016 0.000 3.088 41 G HA2 0.175 4.135 3.960 0.000 0.000 0.212 41 G HA3 0.175 4.135 3.960 0.000 0.000 0.212 41 G C 0.672 175.561 174.900 -0.018 0.000 1.173 41 G CA 0.289 45.377 45.100 -0.021 0.000 0.779 41 G HN 0.525 nan 8.290 nan 0.000 0.540 42 G N -1.173 107.619 108.800 -0.013 0.000 2.132 42 G HA2 -0.209 3.751 3.960 0.000 0.000 0.228 42 G HA3 -0.209 3.751 3.960 0.000 0.000 0.228 42 G C 0.063 174.956 174.900 -0.011 0.000 1.000 42 G CA 0.027 45.121 45.100 -0.011 0.000 0.693 42 G HN 0.652 nan 8.290 nan 0.000 0.515 43 V N 0.505 120.411 119.914 -0.012 0.000 2.439 43 V HA 0.503 4.623 4.120 0.000 0.000 0.282 43 V C 1.366 177.455 176.094 -0.008 0.000 1.039 43 V CA 0.455 62.747 62.300 -0.015 0.000 0.913 43 V CB 1.719 33.527 31.823 -0.024 0.000 0.983 43 V HN 0.333 nan 8.190 nan 0.000 0.460 44 K N 3.382 123.777 120.400 -0.008 0.000 2.287 44 K HA 0.282 4.602 4.320 0.000 0.000 0.199 44 K C 0.832 177.432 176.600 0.001 0.000 1.061 44 K CA 0.147 56.433 56.287 -0.002 0.000 0.976 44 K CB 0.531 33.029 32.500 -0.002 0.000 0.898 44 K HN 0.553 nan 8.250 nan 0.000 0.492 45 R N 0.813 121.310 120.500 -0.005 0.000 2.628 45 R HA 0.450 4.790 4.340 0.000 0.000 0.288 45 R C -1.410 174.880 176.300 -0.017 0.000 0.980 45 R CA -0.483 55.615 56.100 -0.002 0.000 0.891 45 R CB 1.527 31.825 30.300 -0.002 0.000 1.188 45 R HN 0.031 nan 8.270 nan 0.000 0.450 46 I N 2.593 123.156 120.570 -0.011 0.000 2.410 46 I HA 0.167 4.337 4.170 0.000 0.000 0.286 46 I C 0.240 176.329 176.117 -0.047 0.000 1.009 46 I CA -0.641 60.626 61.300 -0.056 0.000 1.111 46 I CB 1.946 39.909 38.000 -0.062 0.000 1.262 46 I HN 0.572 nan 8.210 nan 0.000 0.443 47 S N 4.145 119.799 115.700 -0.078 0.000 2.568 47 S HA 0.122 4.592 4.470 0.000 0.000 0.282 47 S C 1.564 176.136 174.600 -0.046 0.000 1.338 47 S CA 0.330 58.502 58.200 -0.047 0.000 1.045 47 S CB 1.370 64.539 63.200 -0.053 0.000 0.873 47 S HN 0.848 nan 8.310 nan 0.000 0.516 48 G N 2.728 111.553 108.800 0.041 0.000 2.507 48 G HA2 -0.154 3.806 3.960 0.000 0.000 0.221 48 G HA3 -0.154 3.806 3.960 0.000 0.000 0.221 48 G C 1.105 176.073 174.900 0.115 0.000 1.119 48 G CA 1.085 46.263 45.100 0.130 0.000 0.751 48 G HN 0.740 nan 8.290 nan 0.000 0.574 49 L N 0.549 121.777 121.223 0.010 0.000 2.591 49 L HA 0.210 4.550 4.340 0.000 0.000 0.228 49 L C 2.214 179.036 176.870 -0.080 0.000 1.133 49 L CA -0.492 54.348 54.840 -0.000 0.000 0.880 49 L CB -0.016 42.040 42.059 -0.005 0.000 1.033 49 L HN 0.048 nan 8.230 nan 0.000 0.450 50 I N -0.297 120.126 120.570 -0.245 0.000 2.286 50 I HA -0.273 3.897 4.170 0.000 0.000 0.248 50 I C 2.359 178.287 176.117 -0.315 0.000 1.115 50 I CA 1.832 62.928 61.300 -0.340 0.000 1.392 50 I CB -0.832 36.869 38.000 -0.499 0.000 1.065 50 I HN 0.264 nan 8.210 nan 0.000 0.418 51 Y N 0.913 121.210 120.300 -0.004 0.000 2.181 51 Y HA -0.186 4.364 4.550 -0.000 0.000 0.288 51 Y C 2.601 178.500 175.900 -0.001 0.000 1.146 51 Y CA 0.974 59.073 58.100 -0.003 0.000 1.164 51 Y CB -0.477 37.982 38.460 -0.002 0.000 0.982 51 Y HN 0.137 nan 8.280 nan 0.000 0.515 52 E N 0.320 120.591 120.200 0.119 0.000 2.072 52 E HA -0.172 4.178 4.350 0.000 0.000 0.190 52 E C 2.065 178.684 176.600 0.032 0.000 0.982 52 E CA 0.971 57.412 56.400 0.070 0.000 0.803 52 E CB -0.169 29.565 29.700 0.057 0.000 0.755 52 E HN 0.496 nan 8.360 nan 0.000 0.453 53 E N 0.364 120.566 120.200 0.004 0.000 2.058 53 E HA -0.140 4.210 4.350 0.000 0.000 0.194 53 E C 1.970 178.565 176.600 -0.008 0.000 0.997 53 E CA 2.007 58.401 56.400 -0.010 0.000 0.801 53 E CB -0.164 29.516 29.700 -0.034 0.000 0.746 53 E HN 0.082 nan 8.360 nan 0.000 0.450 54 T N 0.442 114.984 114.554 -0.020 0.000 2.684 54 T HA -0.159 4.191 4.350 0.000 0.000 0.267 54 T C 1.806 176.515 174.700 0.014 0.000 1.036 54 T CA 1.587 63.679 62.100 -0.014 0.000 1.148 54 T CB -0.253 68.600 68.868 -0.025 0.000 0.863 54 T HN 0.194 nan 8.240 nan 0.000 0.436 55 R N 0.490 121.012 120.500 0.036 0.000 2.083 55 R HA -0.060 4.280 4.340 0.000 0.000 0.237 55 R C 2.884 179.205 176.300 0.036 0.000 1.137 55 R CA 1.379 57.504 56.100 0.041 0.000 0.951 55 R CB -0.923 29.407 30.300 0.050 0.000 0.851 55 R HN 0.455 nan 8.270 nan 0.000 0.434 56 G N 0.858 109.676 108.800 0.030 0.000 2.514 56 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 56 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 56 G C 1.504 176.425 174.900 0.035 0.000 1.198 56 G CA 1.111 46.228 45.100 0.029 0.000 0.780 56 G HN 0.156 nan 8.290 nan 0.000 0.565 57 V N 0.841 120.772 119.914 0.028 0.000 2.332 57 V HA -0.178 3.942 4.120 0.000 0.000 0.248 57 V C 2.738 178.872 176.094 0.067 0.000 1.055 57 V CA 1.818 64.140 62.300 0.036 0.000 1.038 57 V CB -0.520 31.308 31.823 0.009 0.000 0.651 57 V HN 0.374 nan 8.190 nan 0.000 0.450 58 L N 0.594 121.848 121.223 0.052 0.000 2.046 58 L HA -0.193 4.147 4.340 0.000 0.000 0.208 58 L C 2.430 179.384 176.870 0.140 0.000 1.077 58 L CA 2.431 57.321 54.840 0.083 0.000 0.747 58 L CB -0.808 41.280 42.059 0.047 0.000 0.896 58 L HN 0.327 nan 8.230 nan 0.000 0.432 59 K N -1.171 119.283 120.400 0.091 0.000 2.097 59 K HA -0.133 4.187 4.320 0.000 0.000 0.206 59 K C 1.878 178.523 176.600 0.075 0.000 1.049 59 K CA 1.712 58.044 56.287 0.074 0.000 0.933 59 K CB -0.140 32.389 32.500 0.048 0.000 0.717 59 K HN 0.285 nan 8.250 nan 0.000 0.442 60 V N 1.037 121.001 119.914 0.083 0.000 2.358 60 V HA -0.210 3.910 4.120 0.000 0.000 0.246 60 V C 2.001 178.149 176.094 0.089 0.000 1.047 60 V CA 1.865 64.207 62.300 0.070 0.000 1.035 60 V CB -0.570 31.292 31.823 0.066 0.000 0.658 60 V HN 0.364 nan 8.190 nan 0.000 0.452 61 F N 0.386 120.335 119.950 -0.001 0.000 2.046 61 F HA -0.212 4.315 4.527 0.000 0.000 0.297 61 F C 2.097 177.895 175.800 -0.002 0.000 1.123 61 F CA 1.885 59.884 58.000 -0.002 0.000 1.199 61 F CB -0.324 38.674 39.000 -0.003 0.000 0.972 61 F HN 0.015 nan 8.300 nan 0.000 0.474 62 L N 0.033 121.321 121.223 0.108 0.000 2.079 62 L HA -0.226 4.114 4.340 0.000 0.000 0.210 62 L C 2.379 179.197 176.870 -0.086 0.000 1.081 62 L CA 1.694 56.524 54.840 -0.017 0.000 0.752 62 L CB -0.720 41.389 42.059 0.085 0.000 0.896 62 L HN 0.240 nan 8.230 nan 0.000 0.433 63 E N -0.212 119.960 120.200 -0.047 0.000 2.110 63 E HA -0.188 4.162 4.350 0.000 0.000 0.193 63 E C 1.908 178.457 176.600 -0.085 0.000 0.988 63 E CA 1.051 57.422 56.400 -0.048 0.000 0.804 63 E CB 0.008 29.695 29.700 -0.021 0.000 0.745 63 E HN 0.476 nan 8.360 nan 0.000 0.458 64 N N 0.151 118.774 118.700 -0.127 0.000 2.142 64 N HA -0.111 4.629 4.740 0.000 0.000 0.186 64 N C 1.917 177.319 175.510 -0.180 0.000 1.023 64 N CA 0.890 53.854 53.050 -0.143 0.000 0.852 64 N CB -0.323 38.077 38.487 -0.146 0.000 0.998 64 N HN 0.012 nan 8.380 nan 0.000 0.424 65 V N 1.463 121.200 119.914 -0.295 0.000 2.358 65 V HA -0.111 4.009 4.120 0.000 0.000 0.246 65 V C 2.223 178.243 176.094 -0.124 0.000 1.047 65 V CA 1.081 63.232 62.300 -0.249 0.000 1.035 65 V CB -0.402 31.186 31.823 -0.390 0.000 0.658 65 V HN 0.170 nan 8.190 nan 0.000 0.452 66 I N -0.270 120.235 120.570 -0.108 0.000 2.315 66 I HA -0.209 3.961 4.170 0.000 0.000 0.248 66 I C 2.720 178.815 176.117 -0.037 0.000 1.117 66 I CA 1.498 62.766 61.300 -0.053 0.000 1.404 66 I CB -0.392 37.584 38.000 -0.039 0.000 1.071 66 I HN 0.193 nan 8.210 nan 0.000 0.419 67 R N 0.982 121.452 120.500 -0.051 0.000 2.080 67 R HA -0.222 4.118 4.340 0.000 0.000 0.236 67 R C 1.844 178.112 176.300 -0.054 0.000 1.137 67 R CA 2.274 58.345 56.100 -0.047 0.000 0.943 67 R CB -0.215 30.053 30.300 -0.053 0.000 0.846 67 R HN 0.274 nan 8.270 nan 0.000 0.431 68 D N 0.140 120.506 120.400 -0.056 0.000 2.097 68 D HA -0.108 4.532 4.640 0.000 0.000 0.197 68 D C 1.787 178.098 176.300 0.018 0.000 0.984 68 D CA 1.568 55.527 54.000 -0.068 0.000 0.826 68 D CB -0.419 40.372 40.800 -0.014 0.000 0.973 68 D HN 0.393 nan 8.370 nan 0.000 0.460 69 A N 0.673 123.553 122.820 0.099 0.000 1.865 69 A HA -0.186 4.134 4.320 0.000 0.000 0.217 69 A C 2.538 180.201 177.584 0.131 0.000 1.191 69 A CA 1.704 53.847 52.037 0.177 0.000 0.623 69 A CB -0.983 18.065 19.000 0.080 0.000 0.826 69 A HN 0.148 nan 8.150 nan 0.000 0.444 70 V N 0.055 119.999 119.914 0.050 0.000 2.392 70 V HA -0.273 3.847 4.120 0.000 0.000 0.249 70 V C 2.739 178.849 176.094 0.026 0.000 1.059 70 V CA 2.518 64.839 62.300 0.035 0.000 1.051 70 V CB -1.385 30.444 31.823 0.009 0.000 0.658 70 V HN 0.662 nan 8.190 nan 0.000 0.455 71 T N -1.008 113.528 114.554 -0.030 0.000 2.720 71 T HA -0.238 4.112 4.350 0.000 0.000 0.268 71 T C 1.712 176.375 174.700 -0.062 0.000 1.037 71 T CA 2.030 64.076 62.100 -0.091 0.000 1.144 71 T CB -0.421 68.322 68.868 -0.208 0.000 0.864 71 T HN 0.534 nan 8.240 nan 0.000 0.444 72 Y N 1.702 122.037 120.300 0.059 0.000 2.181 72 Y HA -0.166 4.384 4.550 0.000 0.000 0.288 72 Y C 3.068 179.037 175.900 0.115 0.000 1.146 72 Y CA 1.172 59.325 58.100 0.090 0.000 1.164 72 Y CB -0.944 37.583 38.460 0.111 0.000 0.982 72 Y HN 0.175 nan 8.280 nan 0.000 0.515 73 T N -0.117 114.573 114.554 0.226 0.000 2.607 73 T HA -0.250 4.100 4.350 0.000 0.000 0.267 73 T C 1.574 176.343 174.700 0.114 0.000 1.049 73 T CA 1.910 64.097 62.100 0.145 0.000 1.162 73 T CB -0.412 68.512 68.868 0.093 0.000 0.863 73 T HN 0.398 nan 8.240 nan 0.000 0.424 74 E N -0.194 120.059 120.200 0.088 0.000 2.110 74 E HA -0.182 4.168 4.350 0.000 0.000 0.193 74 E C 2.101 178.738 176.600 0.062 0.000 0.988 74 E CA 1.155 57.588 56.400 0.055 0.000 0.804 74 E CB -0.202 29.517 29.700 0.032 0.000 0.745 74 E HN 0.629 nan 8.360 nan 0.000 0.458 75 H N 0.007 119.095 119.070 0.031 0.000 2.387 75 H HA -0.029 4.527 4.556 -0.000 0.000 0.299 75 H C 1.759 177.117 175.328 0.050 0.000 1.090 75 H CA 1.641 57.709 56.048 0.034 0.000 1.332 75 H CB 0.050 29.837 29.762 0.042 0.000 1.386 75 H HN 0.157 nan 8.280 nan 0.000 0.516 76 A N 0.034 122.948 122.820 0.157 0.000 2.167 76 A HA 0.053 4.373 4.320 0.000 0.000 0.214 76 A C 0.757 178.355 177.584 0.023 0.000 1.151 76 A CA 0.712 52.812 52.037 0.106 0.000 0.735 76 A CB -0.110 18.979 19.000 0.149 0.000 0.802 76 A HN 0.548 nan 8.150 nan 0.000 0.467 77 K N -1.169 119.234 120.400 0.005 0.000 3.203 77 K HA -0.132 4.188 4.320 0.000 0.000 0.270 77 K C -0.417 176.190 176.600 0.012 0.000 1.132 77 K CA 0.620 56.902 56.287 -0.008 0.000 0.794 77 K CB -1.195 31.286 32.500 -0.032 0.000 1.270 77 K HN 0.626 nan 8.250 nan 0.000 0.491 78 R N 0.083 120.600 120.500 0.029 0.000 2.854 78 R HA 0.340 4.680 4.340 0.000 0.000 0.271 78 R C 0.692 177.008 176.300 0.027 0.000 0.996 78 R CA -0.928 55.191 56.100 0.030 0.000 0.961 78 R CB 1.009 31.335 30.300 0.044 0.000 1.182 78 R HN 0.021 nan 8.270 nan 0.000 0.479 79 K N 0.143 120.556 120.400 0.021 0.000 2.367 79 K HA 0.127 4.447 4.320 0.000 0.000 0.194 79 K C -0.162 176.450 176.600 0.021 0.000 1.027 79 K CA 0.475 56.773 56.287 0.018 0.000 1.075 79 K CB 0.916 33.423 32.500 0.012 0.000 0.845 79 K HN 0.411 nan 8.250 nan 0.000 0.529 80 T N 1.996 116.565 114.554 0.025 0.000 2.758 80 T HA 0.234 4.584 4.350 0.000 0.000 0.285 80 T C -0.172 174.546 174.700 0.030 0.000 0.981 80 T CA -0.526 61.588 62.100 0.024 0.000 0.965 80 T CB 2.101 70.982 68.868 0.021 0.000 0.927 80 T HN -0.233 nan 8.240 nan 0.000 0.448 81 V N 5.286 125.215 119.914 0.025 0.000 2.427 81 V HA 0.262 4.382 4.120 0.000 0.000 0.268 81 V C 1.215 177.317 176.094 0.013 0.000 1.046 81 V CA -0.605 61.711 62.300 0.026 0.000 0.970 81 V CB 0.045 31.879 31.823 0.019 0.000 1.001 81 V HN 1.075 nan 8.190 nan 0.000 0.476 82 T N 2.429 116.991 114.554 0.014 0.000 2.874 82 T HA 0.561 4.911 4.350 0.000 0.000 0.281 82 T C 1.394 176.070 174.700 -0.040 0.000 0.994 82 T CA -0.060 62.037 62.100 -0.005 0.000 1.015 82 T CB 1.724 70.592 68.868 -0.000 0.000 1.028 82 T HN 0.661 nan 8.240 nan 0.000 0.523 83 A N 1.255 124.049 122.820 -0.044 0.000 1.940 83 A HA -0.059 4.261 4.320 0.000 0.000 0.219 83 A C 2.315 179.806 177.584 -0.155 0.000 1.176 83 A CA 1.415 53.406 52.037 -0.077 0.000 0.631 83 A CB -0.903 18.108 19.000 0.018 0.000 0.814 83 A HN 0.749 nan 8.150 nan 0.000 0.446 84 M N 0.113 119.599 119.600 -0.190 0.000 2.117 84 M HA -0.106 4.374 4.480 0.000 0.000 0.262 84 M C 1.499 177.482 176.300 -0.527 0.000 1.065 84 M CA 1.294 56.325 55.300 -0.448 0.000 1.114 84 M CB -1.516 30.876 32.600 -0.347 0.000 1.361 84 M HN 0.374 nan 8.290 nan 0.000 0.408 85 D N 0.034 120.327 120.400 -0.179 0.000 2.106 85 D HA -0.137 4.503 4.640 0.000 0.000 0.191 85 D C 2.239 178.520 176.300 -0.032 0.000 0.997 85 D CA 1.306 55.295 54.000 -0.018 0.000 0.834 85 D CB -0.410 40.444 40.800 0.090 0.000 0.956 85 D HN 0.179 nan 8.370 nan 0.000 0.448 86 V N 0.774 120.639 119.914 -0.082 0.000 2.407 86 V HA -0.194 3.926 4.120 0.000 0.000 0.248 86 V C 2.663 178.689 176.094 -0.113 0.000 1.055 86 V CA 0.988 63.237 62.300 -0.085 0.000 1.049 86 V CB -0.387 31.358 31.823 -0.129 0.000 0.662 86 V HN 0.053 nan 8.190 nan 0.000 0.455 87 V N -0.967 118.818 119.914 -0.215 0.000 2.307 87 V HA -0.265 3.855 4.120 0.000 0.000 0.245 87 V C 2.147 178.167 176.094 -0.123 0.000 1.045 87 V CA 2.054 64.240 62.300 -0.191 0.000 1.024 87 V CB -0.777 30.903 31.823 -0.238 0.000 0.651 87 V HN 0.559 nan 8.190 nan 0.000 0.449 88 Y N 0.385 120.614 120.300 -0.118 0.000 2.224 88 Y HA -0.212 4.338 4.550 -0.000 0.000 0.289 88 Y C 2.585 178.469 175.900 -0.026 0.000 1.146 88 Y CA 0.807 58.793 58.100 -0.190 0.000 1.182 88 Y CB -0.525 37.566 38.460 -0.614 0.000 0.983 88 Y HN 0.246 nan 8.280 nan 0.000 0.524 89 A N 0.639 123.581 122.820 0.204 0.000 1.883 89 A HA -0.188 4.132 4.320 0.000 0.000 0.217 89 A C 2.205 179.848 177.584 0.098 0.000 1.186 89 A CA 1.616 53.785 52.037 0.219 0.000 0.624 89 A CB -1.101 17.980 19.000 0.135 0.000 0.822 89 A HN 0.468 nan 8.150 nan 0.000 0.444 90 L N -0.714 120.538 121.223 0.048 0.000 2.012 90 L HA -0.230 4.110 4.340 0.000 0.000 0.210 90 L C 2.674 179.582 176.870 0.064 0.000 1.073 90 L CA 2.051 56.912 54.840 0.034 0.000 0.748 90 L CB -0.453 41.624 42.059 0.029 0.000 0.891 90 L HN 0.456 nan 8.230 nan 0.000 0.431 91 K N 0.101 120.556 120.400 0.091 0.000 2.063 91 K HA -0.217 4.103 4.320 0.000 0.000 0.208 91 K C 2.321 178.974 176.600 0.088 0.000 1.048 91 K CA 1.384 57.731 56.287 0.099 0.000 0.928 91 K CB -0.020 32.560 32.500 0.134 0.000 0.713 91 K HN 0.184 nan 8.250 nan 0.000 0.442 92 R N 0.266 120.830 120.500 0.106 0.000 2.105 92 R HA -0.155 4.185 4.340 0.000 0.000 0.239 92 R C 1.770 178.101 176.300 0.052 0.000 1.135 92 R CA 1.679 57.833 56.100 0.089 0.000 0.967 92 R CB -0.085 30.287 30.300 0.120 0.000 0.861 92 R HN 0.356 nan 8.270 nan 0.000 0.442 93 Q N -1.019 118.806 119.800 0.042 0.000 2.280 93 Q HA 0.124 4.464 4.340 0.000 0.000 0.202 93 Q C 0.408 176.431 176.000 0.040 0.000 0.903 93 Q CA 0.314 56.133 55.803 0.026 0.000 0.948 93 Q CB 1.092 29.827 28.738 -0.006 0.000 1.058 93 Q HN 0.521 nan 8.270 nan 0.000 0.493 94 G N 1.695 110.521 108.800 0.044 0.000 2.198 94 G HA2 -0.287 3.673 3.960 0.000 0.000 0.260 94 G HA3 -0.287 3.673 3.960 0.000 0.000 0.260 94 G C 0.124 175.051 174.900 0.046 0.000 1.025 94 G CA -0.035 45.090 45.100 0.041 0.000 0.769 94 G HN 0.227 nan 8.290 nan 0.000 0.507 95 R N 0.689 121.224 120.500 0.058 0.000 2.989 95 R HA 0.199 4.539 4.340 0.000 0.000 0.340 95 R C 0.325 176.656 176.300 0.052 0.000 1.205 95 R CA -0.110 56.032 56.100 0.071 0.000 1.235 95 R CB -0.129 30.258 30.300 0.145 0.000 1.394 95 R HN 0.293 nan 8.270 nan 0.000 0.598 96 T N 1.969 116.540 114.554 0.028 0.000 2.905 96 T HA 0.026 4.376 4.350 0.000 0.000 0.299 96 T C 0.178 174.875 174.700 -0.004 0.000 1.024 96 T CA 0.401 62.519 62.100 0.030 0.000 1.151 96 T CB 0.499 69.377 68.868 0.017 0.000 0.987 96 T HN 0.159 nan 8.240 nan 0.000 0.535 97 L N 4.390 125.660 121.223 0.078 0.000 2.381 97 L HA 0.540 4.880 4.340 0.000 0.000 0.274 97 L C -1.590 175.463 176.870 0.305 0.000 0.988 97 L CA -0.805 54.106 54.840 0.119 0.000 0.824 97 L CB 1.119 43.256 42.059 0.130 0.000 1.263 97 L HN 0.458 nan 8.230 nan 0.000 0.410 98 Y N 3.604 123.971 120.300 0.112 0.000 2.361 98 Y HA 0.659 5.209 4.550 0.001 0.000 0.332 98 Y C 1.207 177.156 175.900 0.081 0.000 1.101 98 Y CA -1.058 57.090 58.100 0.080 0.000 1.137 98 Y CB 1.927 40.411 38.460 0.039 0.000 1.207 98 Y HN 0.754 nan 8.280 nan 0.000 0.463 99 G N 1.448 110.333 108.800 0.141 0.000 2.159 99 G HA2 -0.219 3.741 3.960 0.000 0.000 0.170 99 G HA3 -0.219 3.741 3.960 0.000 0.000 0.170 99 G C -0.233 174.386 174.900 -0.468 0.000 1.007 99 G CA -0.416 44.597 45.100 -0.144 0.000 0.672 99 G HN 0.487 nan 8.290 nan 0.000 0.507 100 F N 0.480 120.434 119.950 0.006 0.000 2.815 100 F HA 0.480 5.007 4.527 -0.000 0.000 0.335 100 F C 1.606 177.375 175.800 -0.052 0.000 1.179 100 F CA 0.397 58.384 58.000 -0.021 0.000 1.204 100 F CB 1.325 40.312 39.000 -0.022 0.000 1.050 100 F HN 0.737 nan 8.300 nan 0.000 0.510 101 G N 0.080 108.905 108.800 0.042 0.000 2.176 101 G HA2 -0.085 3.875 3.960 0.000 0.000 0.232 101 G HA3 -0.085 3.875 3.960 0.000 0.000 0.232 101 G C 0.444 175.334 174.900 -0.017 0.000 0.986 101 G CA -0.239 44.861 45.100 -0.000 0.000 0.643 101 G HN 0.799 nan 8.290 nan 0.000 0.522 102 G N 0.000 108.808 108.800 0.013 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 45.103 45.100 0.005 0.000 0.502 102 G HN 0.000 nan 8.290 nan 0.000 0.925