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 1vke_1_F DATA FIRST_RESID 20 DATA SEQUENCE RGTLNTKRFF NLDSAVYRPG KLDVKTKELM GLVASTVLRC DDCIRYHLVR DATA SEQUENCE CVQEGASDEE IFEALDIALV VGGSIVIPHL RRAVGFLEEL REMEKNG 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 20 R HA 0.000 nan 4.340 nan 0.000 0.208 20 R C 0.000 176.249 176.300 -0.084 0.000 0.893 20 R CA 0.000 56.062 56.100 -0.063 0.000 0.921 20 R CB 0.000 30.255 30.300 -0.075 0.000 0.687 21 G N 1.468 110.224 108.800 -0.073 0.000 2.645 21 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.246 21 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.246 21 G C -0.204 174.661 174.900 -0.059 0.000 1.322 21 G CA 0.028 45.081 45.100 -0.078 0.000 0.898 21 G HN 0.943 nan 8.290 nan 0.000 0.573 22 T N -4.906 109.617 114.554 -0.053 0.000 2.831 22 T HA 0.839 5.189 4.350 -0.001 0.000 0.287 22 T C 2.135 176.819 174.700 -0.027 0.000 1.070 22 T CA 0.679 62.760 62.100 -0.031 0.000 1.010 22 T CB 0.899 69.758 68.868 -0.015 0.000 1.264 22 T HN 2.252 nan 8.240 nan 0.000 0.532 23 L N 0.793 122.010 121.223 -0.010 0.000 2.131 23 L HA 0.030 4.369 4.340 -0.001 0.000 0.210 23 L C 2.538 179.423 176.870 0.026 0.000 1.092 23 L CA 2.444 57.285 54.840 0.002 0.000 0.759 23 L CB -2.128 39.936 42.059 0.007 0.000 0.903 23 L HN 0.815 nan 8.230 nan 0.000 0.435 24 N N -0.213 118.507 118.700 0.034 0.000 2.120 24 N HA -0.145 4.594 4.740 -0.001 0.000 0.188 24 N C 1.909 177.490 175.510 0.119 0.000 1.024 24 N CA 1.865 54.960 53.050 0.074 0.000 0.852 24 N CB -0.673 37.849 38.487 0.059 0.000 1.003 24 N HN 0.700 nan 8.380 nan 0.000 0.424 25 T N 0.915 115.504 114.554 0.059 0.000 2.708 25 T HA -0.120 4.229 4.350 -0.001 0.000 0.266 25 T C 2.159 176.906 174.700 0.079 0.000 1.037 25 T CA 1.320 63.457 62.100 0.062 0.000 1.146 25 T CB -0.199 68.615 68.868 -0.091 0.000 0.865 25 T HN 0.176 nan 8.240 nan 0.000 0.435 26 K N 0.963 121.355 120.400 -0.013 0.000 2.026 26 K HA 0.007 4.326 4.320 -0.001 0.000 0.208 26 K C 2.578 179.250 176.600 0.119 0.000 1.048 26 K CA 1.038 57.322 56.287 -0.005 0.000 0.929 26 K CB -0.433 32.050 32.500 -0.027 0.000 0.713 26 K HN 0.484 nan 8.250 nan 0.000 0.439 27 R N -0.991 119.582 120.500 0.121 0.000 2.105 27 R HA -0.034 4.305 4.340 -0.001 0.000 0.239 27 R C 2.240 178.640 176.300 0.167 0.000 1.135 27 R CA 1.888 58.060 56.100 0.121 0.000 0.967 27 R CB -0.453 29.906 30.300 0.098 0.000 0.861 27 R HN 0.333 nan 8.270 nan 0.000 0.442 28 F N 0.130 120.166 119.950 0.144 0.000 2.146 28 F HA -0.152 4.375 4.527 0.001 0.000 0.298 28 F C 1.679 177.602 175.800 0.204 0.000 1.096 28 F CA 1.304 59.401 58.000 0.161 0.000 1.275 28 F CB -0.082 39.025 39.000 0.178 0.000 1.008 28 F HN -0.134 nan 8.300 nan 0.000 0.480 29 F N 0.768 120.829 119.950 0.184 0.000 2.171 29 F HA -0.199 4.326 4.527 -0.003 0.000 0.300 29 F C 2.270 178.077 175.800 0.013 0.000 1.090 29 F CA 1.186 59.245 58.000 0.098 0.000 1.293 29 F CB -1.225 37.822 39.000 0.079 0.000 1.013 29 F HN -0.020 nan 8.300 nan 0.000 0.486 30 N N 0.159 118.974 118.700 0.192 0.000 2.120 30 N HA -0.147 4.592 4.740 -0.001 0.000 0.188 30 N C 1.977 177.492 175.510 0.008 0.000 1.024 30 N CA 0.860 53.961 53.050 0.085 0.000 0.852 30 N CB -0.754 37.772 38.487 0.065 0.000 1.003 30 N HN 0.206 nan 8.380 nan 0.000 0.424 31 L N 1.514 122.695 121.223 -0.069 0.000 2.083 31 L HA -0.123 4.216 4.340 -0.001 0.000 0.209 31 L C 1.745 178.507 176.870 -0.180 0.000 1.083 31 L CA 1.765 56.506 54.840 -0.166 0.000 0.752 31 L CB -0.870 41.008 42.059 -0.301 0.000 0.899 31 L HN 0.033 nan 8.230 nan 0.000 0.433 32 D N -1.543 118.738 120.400 -0.198 0.000 2.149 32 D HA -0.217 4.422 4.640 -0.001 0.000 0.198 32 D C 2.319 178.675 176.300 0.093 0.000 0.990 32 D CA 1.386 55.333 54.000 -0.089 0.000 0.839 32 D CB 0.004 40.731 40.800 -0.121 0.000 0.948 32 D HN 0.398 nan 8.370 nan 0.000 0.460 33 S N -1.159 114.584 115.700 0.070 0.000 2.371 33 S HA -0.034 4.435 4.470 -0.001 0.000 0.224 33 S C 2.048 176.735 174.600 0.145 0.000 1.029 33 S CA 1.265 59.549 58.200 0.141 0.000 0.978 33 S CB -0.424 62.832 63.200 0.092 0.000 0.833 33 S HN 0.346 nan 8.310 nan 0.000 0.466 34 A N 1.168 124.019 122.820 0.051 0.000 1.969 34 A HA -0.014 4.305 4.320 -0.001 0.000 0.218 34 A C 2.260 179.834 177.584 -0.016 0.000 1.169 34 A CA 1.675 53.723 52.037 0.018 0.000 0.635 34 A CB -1.006 17.982 19.000 -0.019 0.000 0.810 34 A HN 0.924 nan 8.150 nan 0.000 0.445 35 V N -4.495 115.362 119.914 -0.094 0.000 3.141 35 V HA -0.087 4.032 4.120 -0.001 0.000 0.265 35 V C 1.700 177.596 176.094 -0.329 0.000 1.126 35 V CA 1.232 63.385 62.300 -0.244 0.000 1.141 35 V CB -1.393 30.204 31.823 -0.376 0.000 0.743 35 V HN 0.526 nan 8.190 nan 0.000 0.492 36 Y N 0.389 120.707 120.300 0.029 0.000 2.458 36 Y HA 0.432 4.981 4.550 -0.002 0.000 0.256 36 Y C 1.541 177.468 175.900 0.044 0.000 1.159 36 Y CA -0.879 57.254 58.100 0.055 0.000 1.261 36 Y CB 0.020 38.554 38.460 0.123 0.000 1.119 36 Y HN 0.178 nan 8.280 nan 0.000 0.524 37 R N 2.218 122.793 120.500 0.126 0.000 2.641 37 R HA 0.149 4.488 4.340 -0.001 0.000 0.269 37 R C -2.423 173.908 176.300 0.052 0.000 1.074 37 R CA -1.653 54.496 56.100 0.083 0.000 1.133 37 R CB -0.274 30.058 30.300 0.053 0.000 1.029 37 R HN -0.028 nan 8.270 nan 0.000 0.488 38 P HA 0.084 nan 4.420 nan 0.000 0.271 38 P C -0.398 176.910 177.300 0.014 0.000 1.218 38 P CA -0.007 63.111 63.100 0.030 0.000 0.780 38 P CB 1.268 32.985 31.700 0.028 0.000 0.901 39 G N 2.147 110.951 108.800 0.007 0.000 3.265 39 G HA2 0.155 4.115 3.960 -0.001 0.000 0.171 39 G HA3 0.155 4.115 3.960 -0.001 0.000 0.171 39 G C 0.560 175.460 174.900 -0.000 0.000 1.110 39 G CA -0.321 44.778 45.100 -0.001 0.000 0.855 39 G HN 0.212 nan 8.290 nan 0.000 0.658 40 K N -0.101 120.296 120.400 -0.005 0.000 2.211 40 K HA 0.160 4.480 4.320 -0.001 0.000 0.203 40 K C 0.989 177.588 176.600 -0.002 0.000 1.050 40 K CA 0.385 56.670 56.287 -0.004 0.000 0.945 40 K CB -0.451 32.045 32.500 -0.007 0.000 0.732 40 K HN 0.237 nan 8.250 nan 0.000 0.451 41 L N 2.799 124.020 121.223 -0.002 0.000 2.312 41 L HA 0.099 4.438 4.340 -0.001 0.000 0.281 41 L C 0.192 177.069 176.870 0.011 0.000 1.070 41 L CA -0.994 53.847 54.840 0.003 0.000 0.805 41 L CB 1.046 43.105 42.059 -0.000 0.000 1.174 41 L HN 0.103 nan 8.230 nan 0.000 0.434 42 D N 1.747 122.156 120.400 0.015 0.000 2.383 42 D HA 0.111 4.750 4.640 -0.001 0.000 0.248 42 D C 0.908 177.229 176.300 0.035 0.000 1.170 42 D CA -0.677 53.336 54.000 0.020 0.000 0.977 42 D CB 1.040 41.849 40.800 0.014 0.000 1.120 42 D HN 0.155 nan 8.370 nan 0.000 0.481 43 V N 0.299 120.238 119.914 0.041 0.000 2.407 43 V HA -0.238 3.881 4.120 -0.001 0.000 0.248 43 V C 2.475 178.604 176.094 0.059 0.000 1.055 43 V CA 2.086 64.424 62.300 0.064 0.000 1.049 43 V CB -0.941 30.917 31.823 0.058 0.000 0.662 43 V HN 0.702 nan 8.190 nan 0.000 0.455 44 K N 0.074 120.493 120.400 0.032 0.000 2.032 44 K HA -0.213 4.107 4.320 -0.001 0.000 0.209 44 K C 2.196 178.814 176.600 0.030 0.000 1.048 44 K CA 2.091 58.391 56.287 0.021 0.000 0.927 44 K CB -0.342 32.161 32.500 0.004 0.000 0.712 44 K HN 0.495 nan 8.250 nan 0.000 0.441 45 T N 1.268 115.840 114.554 0.030 0.000 2.720 45 T HA -0.119 4.230 4.350 -0.001 0.000 0.268 45 T C 1.643 176.374 174.700 0.052 0.000 1.037 45 T CA 1.534 63.652 62.100 0.030 0.000 1.144 45 T CB -0.073 68.808 68.868 0.021 0.000 0.864 45 T HN 0.328 nan 8.240 nan 0.000 0.444 46 K N 0.634 121.084 120.400 0.082 0.000 2.057 46 K HA -0.058 4.262 4.320 -0.001 0.000 0.206 46 K C 2.453 179.195 176.600 0.237 0.000 1.050 46 K CA 0.907 57.283 56.287 0.149 0.000 0.935 46 K CB -0.031 32.574 32.500 0.175 0.000 0.715 46 K HN 0.275 nan 8.250 nan 0.000 0.439 47 E N 1.062 121.364 120.200 0.169 0.000 2.106 47 E HA -0.125 4.224 4.350 -0.001 0.000 0.192 47 E C 2.129 178.745 176.600 0.025 0.000 0.984 47 E CA 0.811 57.271 56.400 0.100 0.000 0.806 47 E CB -0.142 29.597 29.700 0.065 0.000 0.750 47 E HN 0.295 nan 8.360 nan 0.000 0.458 48 L N 0.115 121.356 121.223 0.031 0.000 2.083 48 L HA -0.156 4.183 4.340 -0.001 0.000 0.209 48 L C 2.616 179.487 176.870 0.002 0.000 1.083 48 L CA 0.993 55.841 54.840 0.013 0.000 0.752 48 L CB -0.351 41.717 42.059 0.014 0.000 0.899 48 L HN 0.132 nan 8.230 nan 0.000 0.433 49 M N -0.834 118.777 119.600 0.018 0.000 2.117 49 M HA -0.121 4.358 4.480 -0.001 0.000 0.262 49 M C 2.332 178.617 176.300 -0.024 0.000 1.065 49 M CA 1.844 57.151 55.300 0.010 0.000 1.114 49 M CB -0.866 31.748 32.600 0.023 0.000 1.361 49 M HN 0.340 nan 8.290 nan 0.000 0.408 50 G N 0.513 109.275 108.800 -0.064 0.000 2.418 50 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.217 50 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.217 50 G C 1.423 176.053 174.900 -0.451 0.000 1.158 50 G CA 0.667 45.503 45.100 -0.441 0.000 0.771 50 G HN 0.321 nan 8.290 nan 0.000 0.545 51 L N 0.811 121.893 121.223 -0.235 0.000 2.012 51 L HA -0.056 4.283 4.340 -0.001 0.000 0.210 51 L C 2.964 179.834 176.870 0.001 0.000 1.073 51 L CA 1.547 56.375 54.840 -0.020 0.000 0.748 51 L CB -0.647 41.438 42.059 0.042 0.000 0.891 51 L HN 0.091 nan 8.230 nan 0.000 0.431 52 V N 0.113 120.022 119.914 -0.008 0.000 2.255 52 V HA -0.344 3.775 4.120 -0.001 0.000 0.247 52 V C 2.803 178.897 176.094 -0.000 0.000 1.051 52 V CA 1.854 64.159 62.300 0.007 0.000 1.018 52 V CB -1.442 30.385 31.823 0.007 0.000 0.641 52 V HN 0.638 nan 8.190 nan 0.000 0.445 53 A N -0.422 122.391 122.820 -0.013 0.000 1.883 53 A HA -0.236 4.083 4.320 -0.001 0.000 0.217 53 A C 2.472 180.058 177.584 0.003 0.000 1.186 53 A CA 2.443 54.477 52.037 -0.004 0.000 0.624 53 A CB -0.798 18.202 19.000 0.001 0.000 0.822 53 A HN 0.524 nan 8.150 nan 0.000 0.444 54 S N -0.554 115.154 115.700 0.014 0.000 2.382 54 S HA -0.115 4.354 4.470 -0.001 0.000 0.228 54 S C 2.013 176.616 174.600 0.005 0.000 1.027 54 S CA 1.736 59.962 58.200 0.042 0.000 0.991 54 S CB -0.479 62.798 63.200 0.128 0.000 0.823 54 S HN 0.723 nan 8.310 nan 0.000 0.469 55 T N 2.320 116.881 114.554 0.012 0.000 2.770 55 T HA -0.071 4.278 4.350 -0.001 0.000 0.263 55 T C 2.194 176.869 174.700 -0.041 0.000 1.039 55 T CA 1.451 63.550 62.100 -0.002 0.000 1.142 55 T CB -0.607 68.285 68.868 0.041 0.000 0.868 55 T HN 0.445 nan 8.240 nan 0.000 0.435 56 V N 0.392 120.293 119.914 -0.022 0.000 2.594 56 V HA 0.007 4.126 4.120 -0.001 0.000 0.253 56 V C 2.011 178.072 176.094 -0.054 0.000 1.069 56 V CA 1.544 63.827 62.300 -0.028 0.000 1.082 56 V CB -1.068 30.749 31.823 -0.011 0.000 0.680 56 V HN 0.445 nan 8.190 nan 0.000 0.469 57 L N -0.729 120.458 121.223 -0.060 0.000 2.558 57 L HA 0.336 4.675 4.340 -0.001 0.000 0.225 57 L C 1.309 178.097 176.870 -0.136 0.000 1.128 57 L CA 0.136 54.934 54.840 -0.069 0.000 0.868 57 L CB -0.246 41.792 42.059 -0.034 0.000 1.006 57 L HN 0.326 nan 8.230 nan 0.000 0.454 58 R N -0.514 119.842 120.500 -0.239 0.000 3.332 58 R HA -0.196 4.143 4.340 -0.001 0.000 0.263 58 R C -0.398 175.676 176.300 -0.376 0.000 1.053 58 R CA 0.412 56.168 56.100 -0.572 0.000 0.705 58 R CB -2.367 27.574 30.300 -0.598 0.000 1.166 58 R HN 0.358 nan 8.270 nan 0.000 0.427 59 C N 0.784 119.985 119.300 -0.165 0.000 2.258 59 C HA 0.245 4.705 4.460 -0.001 0.000 0.321 59 C C 1.647 176.655 174.990 0.030 0.000 1.168 59 C CA -0.895 58.102 59.018 -0.035 0.000 1.531 59 C CB 0.474 28.208 27.740 -0.009 0.000 2.095 59 C HN 0.461 nan 8.230 nan 0.000 0.449 60 D N 2.187 122.643 120.400 0.093 0.000 2.117 60 D HA -0.111 4.528 4.640 -0.001 0.000 0.197 60 D C 1.400 177.704 176.300 0.006 0.000 0.987 60 D CA 1.730 55.786 54.000 0.094 0.000 0.829 60 D CB 0.119 40.974 40.800 0.093 0.000 0.961 60 D HN 0.690 nan 8.370 nan 0.000 0.460 61 D N -0.338 120.058 120.400 -0.007 0.000 2.144 61 D HA -0.082 4.557 4.640 -0.001 0.000 0.200 61 D C 2.195 178.493 176.300 -0.003 0.000 0.978 61 D CA 0.464 54.444 54.000 -0.034 0.000 0.833 61 D CB -0.275 40.506 40.800 -0.031 0.000 0.961 61 D HN 0.233 nan 8.370 nan 0.000 0.470 62 C N 0.241 119.557 119.300 0.027 0.000 2.446 62 C HA 0.006 4.465 4.460 -0.001 0.000 0.277 62 C C 2.779 177.875 174.990 0.177 0.000 1.275 62 C CA -0.176 58.894 59.018 0.087 0.000 1.727 62 C CB -0.953 26.852 27.740 0.109 0.000 2.010 62 C HN 0.326 nan 8.230 nan 0.000 0.486 63 I N 0.702 121.349 120.570 0.129 0.000 2.163 63 I HA -0.244 3.926 4.170 -0.001 0.000 0.243 63 I C 2.921 179.115 176.117 0.127 0.000 1.085 63 I CA 1.607 62.993 61.300 0.144 0.000 1.347 63 I CB -0.530 37.538 38.000 0.114 0.000 1.044 63 I HN 0.308 nan 8.210 nan 0.000 0.408 64 R N -0.322 120.187 120.500 0.016 0.000 2.083 64 R HA -0.250 4.090 4.340 -0.001 0.000 0.237 64 R C 2.443 178.795 176.300 0.087 0.000 1.137 64 R CA 2.105 58.152 56.100 -0.087 0.000 0.951 64 R CB -0.577 29.445 30.300 -0.464 0.000 0.851 64 R HN 0.342 nan 8.270 nan 0.000 0.434 65 Y N 0.723 120.972 120.300 -0.085 0.000 2.097 65 Y HA -0.315 4.235 4.550 -0.000 0.000 0.282 65 Y C 2.313 178.096 175.900 -0.195 0.000 1.152 65 Y CA 1.884 59.880 58.100 -0.173 0.000 1.136 65 Y CB -0.305 37.952 38.460 -0.339 0.000 0.975 65 Y HN 0.179 nan 8.280 nan 0.000 0.498 66 H N -0.260 118.800 119.070 -0.016 0.000 2.462 66 H HA -0.086 4.469 4.556 -0.002 0.000 0.292 66 H C 2.467 177.738 175.328 -0.096 0.000 1.049 66 H CA 1.524 57.500 56.048 -0.120 0.000 1.334 66 H CB -0.315 29.438 29.762 -0.015 0.000 1.404 66 H HN 0.405 nan 8.280 nan 0.000 0.544 67 L N -0.012 121.273 121.223 0.103 0.000 2.012 67 L HA -0.177 4.162 4.340 -0.001 0.000 0.210 67 L C 2.654 179.520 176.870 -0.006 0.000 1.073 67 L CA 0.826 55.719 54.840 0.088 0.000 0.748 67 L CB -0.425 41.767 42.059 0.223 0.000 0.891 67 L HN 0.057 nan 8.230 nan 0.000 0.431 68 V N -0.303 119.604 119.914 -0.012 0.000 2.282 68 V HA -0.302 3.817 4.120 -0.001 0.000 0.249 68 V C 2.730 178.717 176.094 -0.177 0.000 1.057 68 V CA 1.682 63.922 62.300 -0.101 0.000 1.032 68 V CB -0.661 31.107 31.823 -0.091 0.000 0.645 68 V HN 0.431 nan 8.190 nan 0.000 0.447 69 R N -0.696 119.633 120.500 -0.285 0.000 2.081 69 R HA -0.124 4.215 4.340 -0.001 0.000 0.235 69 R C 2.342 178.571 176.300 -0.119 0.000 1.131 69 R CA 1.733 57.685 56.100 -0.246 0.000 0.960 69 R CB -1.529 28.566 30.300 -0.341 0.000 0.856 69 R HN 0.505 nan 8.270 nan 0.000 0.436 70 C N 0.317 119.568 119.300 -0.080 0.000 2.401 70 C HA -0.077 4.382 4.460 -0.001 0.000 0.276 70 C C 2.927 177.877 174.990 -0.066 0.000 1.233 70 C CA 0.645 59.633 59.018 -0.050 0.000 1.753 70 C CB -0.864 26.859 27.740 -0.029 0.000 2.029 70 C HN 0.221 nan 8.230 nan 0.000 0.478 71 V N 0.239 120.103 119.914 -0.084 0.000 2.307 71 V HA -0.266 3.854 4.120 -0.001 0.000 0.245 71 V C 2.461 178.507 176.094 -0.080 0.000 1.045 71 V CA 1.938 64.182 62.300 -0.092 0.000 1.024 71 V CB -0.834 30.919 31.823 -0.115 0.000 0.651 71 V HN 0.611 nan 8.190 nan 0.000 0.449 72 Q N -0.355 119.395 119.800 -0.084 0.000 2.135 72 Q HA -0.200 4.139 4.340 -0.001 0.000 0.204 72 Q C 1.834 177.803 176.000 -0.052 0.000 0.981 72 Q CA 1.337 57.098 55.803 -0.069 0.000 0.856 72 Q CB -0.126 28.566 28.738 -0.077 0.000 0.902 72 Q HN 0.579 nan 8.270 nan 0.000 0.425 73 E N -0.828 119.343 120.200 -0.049 0.000 2.445 73 E HA 0.062 4.411 4.350 -0.001 0.000 0.189 73 E C 0.759 177.340 176.600 -0.032 0.000 1.069 73 E CA 0.574 56.956 56.400 -0.032 0.000 0.871 73 E CB 0.625 30.313 29.700 -0.020 0.000 0.991 73 E HN 0.503 nan 8.360 nan 0.000 0.481 74 G N 1.202 109.977 108.800 -0.042 0.000 2.136 74 G HA2 -0.300 3.660 3.960 -0.001 0.000 0.242 74 G HA3 -0.300 3.660 3.960 -0.001 0.000 0.242 74 G C 0.510 175.380 174.900 -0.049 0.000 0.989 74 G CA 0.143 45.217 45.100 -0.043 0.000 0.682 74 G HN 0.498 nan 8.290 nan 0.000 0.522 75 A N 0.325 123.112 122.820 -0.056 0.000 2.462 75 A HA 0.682 5.001 4.320 -0.001 0.000 0.243 75 A C 1.093 178.622 177.584 -0.092 0.000 1.076 75 A CA 0.975 52.973 52.037 -0.065 0.000 0.773 75 A CB 0.318 19.281 19.000 -0.062 0.000 1.010 75 A HN 2.008 nan 8.150 nan 0.000 0.493 76 S N 1.458 117.098 115.700 -0.100 0.000 2.632 76 S HA 0.243 4.712 4.470 -0.001 0.000 0.267 76 S C 0.324 174.791 174.600 -0.221 0.000 1.276 76 S CA -0.179 57.943 58.200 -0.130 0.000 0.998 76 S CB 0.841 63.982 63.200 -0.099 0.000 0.953 76 S HN 0.605 nan 8.310 nan 0.000 0.547 77 D N 0.796 121.019 120.400 -0.296 0.000 2.123 77 D HA -0.128 4.512 4.640 -0.001 0.000 0.196 77 D C 1.723 177.564 176.300 -0.764 0.000 0.992 77 D CA 1.694 55.323 54.000 -0.617 0.000 0.833 77 D CB -0.336 40.114 40.800 -0.585 0.000 0.954 77 D HN 0.869 nan 8.370 nan 0.000 0.455 78 E N 0.562 120.561 120.200 -0.335 0.000 2.077 78 E HA -0.186 4.163 4.350 -0.001 0.000 0.193 78 E C 1.793 178.349 176.600 -0.074 0.000 0.989 78 E CA 0.924 57.257 56.400 -0.113 0.000 0.800 78 E CB 0.131 29.827 29.700 -0.008 0.000 0.746 78 E HN 0.306 nan 8.360 nan 0.000 0.452 79 E N 0.259 120.400 120.200 -0.099 0.000 2.058 79 E HA -0.210 4.139 4.350 -0.001 0.000 0.194 79 E C 2.195 178.764 176.600 -0.052 0.000 0.997 79 E CA 1.380 57.747 56.400 -0.056 0.000 0.801 79 E CB -0.120 29.546 29.700 -0.057 0.000 0.746 79 E HN 0.379 nan 8.360 nan 0.000 0.450 80 I N 0.410 120.899 120.570 -0.135 0.000 2.179 80 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 80 I C 2.016 178.166 176.117 0.055 0.000 1.088 80 I CA 0.878 62.126 61.300 -0.088 0.000 1.357 80 I CB -0.226 37.664 38.000 -0.184 0.000 1.051 80 I HN 0.049 nan 8.210 nan 0.000 0.409 81 F N 1.308 121.266 119.950 0.013 0.000 2.134 81 F HA -0.185 4.341 4.527 -0.002 0.000 0.299 81 F C 2.545 178.353 175.800 0.013 0.000 1.097 81 F CA 1.136 59.145 58.000 0.015 0.000 1.264 81 F CB -1.155 37.852 39.000 0.011 0.000 1.001 81 F HN 0.150 nan 8.300 nan 0.000 0.479 82 E N -0.040 120.275 120.200 0.193 0.000 2.106 82 E HA -0.147 4.202 4.350 -0.001 0.000 0.192 82 E C 2.410 179.060 176.600 0.083 0.000 0.984 82 E CA 0.972 57.439 56.400 0.112 0.000 0.806 82 E CB -0.302 29.441 29.700 0.071 0.000 0.750 82 E HN 0.335 nan 8.360 nan 0.000 0.458 83 A N 1.295 124.160 122.820 0.075 0.000 1.873 83 A HA -0.138 4.181 4.320 -0.001 0.000 0.215 83 A C 2.189 179.815 177.584 0.071 0.000 1.186 83 A CA 0.961 53.032 52.037 0.058 0.000 0.616 83 A CB -0.610 18.416 19.000 0.043 0.000 0.823 83 A HN 0.127 nan 8.150 nan 0.000 0.442 84 L N -0.442 120.845 121.223 0.106 0.000 2.131 84 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 84 L C 1.933 178.850 176.870 0.077 0.000 1.092 84 L CA 1.203 56.106 54.840 0.105 0.000 0.759 84 L CB -0.608 41.545 42.059 0.157 0.000 0.903 84 L HN 0.312 nan 8.230 nan 0.000 0.435 85 D N 0.314 120.759 120.400 0.076 0.000 2.144 85 D HA -0.146 4.493 4.640 -0.001 0.000 0.199 85 D C 2.268 178.590 176.300 0.036 0.000 0.984 85 D CA 1.210 55.238 54.000 0.047 0.000 0.834 85 D CB -0.023 40.803 40.800 0.045 0.000 0.955 85 D HN 0.317 nan 8.370 nan 0.000 0.465 86 I N 1.141 121.734 120.570 0.038 0.000 2.179 86 I HA -0.269 3.900 4.170 -0.001 0.000 0.242 86 I C 2.487 178.619 176.117 0.025 0.000 1.088 86 I CA 1.118 62.434 61.300 0.028 0.000 1.357 86 I CB -0.220 37.795 38.000 0.025 0.000 1.051 86 I HN -0.075 nan 8.210 nan 0.000 0.409 87 A N 0.597 123.435 122.820 0.030 0.000 1.933 87 A HA -0.214 4.106 4.320 -0.001 0.000 0.218 87 A C 2.245 179.844 177.584 0.024 0.000 1.175 87 A CA 1.503 53.556 52.037 0.025 0.000 0.628 87 A CB -0.770 18.250 19.000 0.032 0.000 0.814 87 A HN 0.383 nan 8.150 nan 0.000 0.444 88 L N 0.044 121.285 121.223 0.030 0.000 1.989 88 L HA -0.134 4.205 4.340 -0.001 0.000 0.211 88 L C 2.415 179.296 176.870 0.018 0.000 1.071 88 L CA 2.201 57.056 54.840 0.026 0.000 0.749 88 L CB -0.636 41.438 42.059 0.024 0.000 0.890 88 L HN 0.165 nan 8.230 nan 0.000 0.431 89 V N -1.284 118.640 119.914 0.016 0.000 2.358 89 V HA -0.244 3.875 4.120 -0.001 0.000 0.246 89 V C 2.482 178.582 176.094 0.010 0.000 1.047 89 V CA 1.550 63.857 62.300 0.012 0.000 1.035 89 V CB -0.527 31.303 31.823 0.011 0.000 0.658 89 V HN 0.352 nan 8.190 nan 0.000 0.452 90 V N 0.945 120.865 119.914 0.011 0.000 2.307 90 V HA -0.128 3.991 4.120 -0.001 0.000 0.245 90 V C 2.480 178.578 176.094 0.006 0.000 1.045 90 V CA 2.264 64.569 62.300 0.008 0.000 1.024 90 V CB -1.128 30.699 31.823 0.007 0.000 0.651 90 V HN 0.610 nan 8.190 nan 0.000 0.449 91 G N -1.499 107.305 108.800 0.007 0.000 2.777 91 G HA2 0.441 4.400 3.960 -0.001 0.000 0.211 91 G HA3 0.441 4.400 3.960 -0.001 0.000 0.211 91 G C 0.753 175.658 174.900 0.009 0.000 1.149 91 G CA 0.723 45.825 45.100 0.004 0.000 0.785 91 G HN 1.057 nan 8.290 nan 0.000 0.536 92 G N -0.512 108.295 108.800 0.013 0.000 2.712 92 G HA2 0.057 4.016 3.960 -0.001 0.000 0.683 92 G HA3 0.057 4.016 3.960 -0.001 0.000 0.683 92 G C 0.997 175.910 174.900 0.021 0.000 1.320 92 G CA 0.382 45.490 45.100 0.014 0.000 0.847 92 G HN 1.130 nan 8.290 nan 0.000 0.553 93 S N -0.704 115.007 115.700 0.019 0.000 2.469 93 S HA -0.071 4.398 4.470 -0.001 0.000 0.238 93 S C 2.371 176.991 174.600 0.033 0.000 0.998 93 S CA 1.802 60.015 58.200 0.022 0.000 0.957 93 S CB -0.090 63.119 63.200 0.015 0.000 0.764 93 S HN 1.426 nan 8.310 nan 0.000 0.514 94 I N 2.635 123.226 120.570 0.035 0.000 2.530 94 I HA -0.125 4.044 4.170 -0.001 0.000 0.257 94 I C 2.232 178.404 176.117 0.092 0.000 1.179 94 I CA 0.972 62.303 61.300 0.052 0.000 1.440 94 I CB -0.257 37.766 38.000 0.038 0.000 1.087 94 I HN 0.423 nan 8.210 nan 0.000 0.440 95 V N -2.194 117.768 119.914 0.082 0.000 3.380 95 V HA -0.055 4.064 4.120 -0.001 0.000 0.268 95 V C 2.201 178.384 176.094 0.148 0.000 1.168 95 V CA 1.014 63.389 62.300 0.124 0.000 1.156 95 V CB -0.912 30.948 31.823 0.062 0.000 0.785 95 V HN 0.362 nan 8.190 nan 0.000 0.487 96 I N 0.808 121.431 120.570 0.088 0.000 2.151 96 I HA -0.136 4.033 4.170 -0.001 0.000 0.243 96 I C 0.161 176.300 176.117 0.036 0.000 1.080 96 I CA 2.000 63.331 61.300 0.053 0.000 1.339 96 I CB -1.450 36.565 38.000 0.025 0.000 1.039 96 I HN 0.372 nan 8.210 nan 0.000 0.409 97 P HA -0.179 nan 4.420 nan 0.000 0.216 97 P C 1.458 178.661 177.300 -0.162 0.000 1.150 97 P CA 1.522 64.563 63.100 -0.098 0.000 0.843 97 P CB -0.188 31.417 31.700 -0.159 0.000 0.787 98 H N -1.510 117.571 119.070 0.018 0.000 2.395 98 H HA -0.026 4.530 4.556 -0.001 0.000 0.299 98 H C 1.925 177.276 175.328 0.037 0.000 1.070 98 H CA 0.942 57.004 56.048 0.024 0.000 1.356 98 H CB -0.697 29.079 29.762 0.024 0.000 1.401 98 H HN 0.067 nan 8.280 nan 0.000 0.524 99 L N 1.203 122.512 121.223 0.144 0.000 2.056 99 L HA -0.162 4.177 4.340 -0.001 0.000 0.207 99 L C 2.685 179.599 176.870 0.073 0.000 1.078 99 L CA 1.249 56.151 54.840 0.103 0.000 0.749 99 L CB -0.496 41.607 42.059 0.073 0.000 0.901 99 L HN -0.147 nan 8.230 nan 0.000 0.433 100 R N -0.425 120.099 120.500 0.039 0.000 2.083 100 R HA -0.091 4.249 4.340 -0.001 0.000 0.237 100 R C 2.402 178.728 176.300 0.043 0.000 1.137 100 R CA 1.862 57.976 56.100 0.023 0.000 0.951 100 R CB -1.140 29.158 30.300 -0.003 0.000 0.851 100 R HN 0.559 nan 8.270 nan 0.000 0.434 101 R N -0.102 120.417 120.500 0.032 0.000 2.092 101 R HA 0.042 4.381 4.340 -0.001 0.000 0.231 101 R C 2.666 179.038 176.300 0.120 0.000 1.119 101 R CA 1.329 57.458 56.100 0.049 0.000 0.970 101 R CB -0.552 29.746 30.300 -0.004 0.000 0.864 101 R HN 0.426 nan 8.270 nan 0.000 0.440 102 A N 0.751 123.654 122.820 0.138 0.000 1.883 102 A HA -0.137 4.182 4.320 -0.001 0.000 0.217 102 A C 2.350 180.066 177.584 0.220 0.000 1.186 102 A CA 1.564 53.719 52.037 0.196 0.000 0.624 102 A CB -0.612 18.494 19.000 0.178 0.000 0.822 102 A HN 0.117 nan 8.150 nan 0.000 0.444 103 V N -0.031 119.991 119.914 0.180 0.000 2.343 103 V HA -0.168 3.951 4.120 -0.001 0.000 0.247 103 V C 2.830 179.016 176.094 0.153 0.000 1.051 103 V CA 1.889 64.303 62.300 0.191 0.000 1.036 103 V CB -1.545 30.363 31.823 0.141 0.000 0.654 103 V HN 0.624 nan 8.190 nan 0.000 0.451 104 G N -0.821 108.059 108.800 0.134 0.000 2.440 104 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.218 104 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.218 104 G C 1.548 176.545 174.900 0.161 0.000 1.154 104 G CA 1.111 46.285 45.100 0.122 0.000 0.767 104 G HN 0.489 nan 8.290 nan 0.000 0.552 105 F N 0.706 120.678 119.950 0.038 0.000 2.234 105 F HA 0.152 4.678 4.527 -0.001 0.000 0.296 105 F C 2.239 178.053 175.800 0.024 0.000 1.089 105 F CA 0.612 58.629 58.000 0.028 0.000 1.343 105 F CB -0.344 38.673 39.000 0.029 0.000 1.040 105 F HN 0.094 nan 8.300 nan 0.000 0.498 106 L N 0.997 122.214 121.223 -0.011 0.000 2.042 106 L HA -0.220 4.120 4.340 -0.001 0.000 0.210 106 L C 2.132 178.930 176.870 -0.121 0.000 1.076 106 L CA 2.036 56.810 54.840 -0.111 0.000 0.749 106 L CB -1.067 41.001 42.059 0.015 0.000 0.893 106 L HN 0.239 nan 8.230 nan 0.000 0.432 107 E N -0.768 119.412 120.200 -0.033 0.000 2.110 107 E HA -0.268 4.081 4.350 -0.001 0.000 0.193 107 E C 2.097 178.653 176.600 -0.073 0.000 0.988 107 E CA 1.281 57.665 56.400 -0.027 0.000 0.804 107 E CB -0.116 29.598 29.700 0.022 0.000 0.745 107 E HN 0.616 nan 8.360 nan 0.000 0.458 108 E N 0.634 120.771 120.200 -0.106 0.000 2.058 108 E HA -0.198 4.151 4.350 -0.001 0.000 0.194 108 E C 2.107 178.585 176.600 -0.203 0.000 0.997 108 E CA 0.814 57.136 56.400 -0.130 0.000 0.801 108 E CB 0.031 29.664 29.700 -0.112 0.000 0.746 108 E HN 0.220 nan 8.360 nan 0.000 0.450 109 L N 0.303 121.321 121.223 -0.341 0.000 2.093 109 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 109 L C 2.637 179.401 176.870 -0.177 0.000 1.085 109 L CA 0.733 55.389 54.840 -0.306 0.000 0.755 109 L CB -0.362 41.455 42.059 -0.403 0.000 0.904 109 L HN 0.049 nan 8.230 nan 0.000 0.435 110 R N 0.023 120.435 120.500 -0.147 0.000 2.115 110 R HA -0.155 4.184 4.340 -0.001 0.000 0.230 110 R C 2.099 178.355 176.300 -0.073 0.000 1.111 110 R CA 0.998 57.040 56.100 -0.097 0.000 0.976 110 R CB -0.439 29.815 30.300 -0.077 0.000 0.870 110 R HN 0.290 nan 8.270 nan 0.000 0.445 111 E N 0.811 120.969 120.200 -0.070 0.000 2.072 111 E HA -0.063 4.286 4.350 -0.001 0.000 0.191 111 E C 1.954 178.525 176.600 -0.049 0.000 0.985 111 E CA 1.250 57.621 56.400 -0.048 0.000 0.801 111 E CB -0.123 29.555 29.700 -0.038 0.000 0.750 111 E HN 0.200 nan 8.360 nan 0.000 0.452 112 M N -0.072 119.490 119.600 -0.064 0.000 2.108 112 M HA -0.177 4.302 4.480 -0.001 0.000 0.261 112 M C 2.337 178.606 176.300 -0.052 0.000 1.066 112 M CA 1.865 57.131 55.300 -0.057 0.000 1.107 112 M CB -0.298 32.258 32.600 -0.073 0.000 1.356 112 M HN 0.138 nan 8.290 nan 0.000 0.406 113 E N 0.160 120.322 120.200 -0.063 0.000 2.051 113 E HA -0.225 4.124 4.350 -0.001 0.000 0.192 113 E C 2.178 178.753 176.600 -0.041 0.000 0.991 113 E CA 1.792 58.160 56.400 -0.055 0.000 0.799 113 E CB 0.087 29.748 29.700 -0.065 0.000 0.748 113 E HN 0.232 nan 8.360 nan 0.000 0.449 114 K N 0.537 120.913 120.400 -0.039 0.000 2.063 114 K HA -0.119 4.200 4.320 -0.001 0.000 0.208 114 K C 1.432 178.017 176.600 -0.024 0.000 1.048 114 K CA 1.738 58.007 56.287 -0.029 0.000 0.928 114 K CB -0.569 31.915 32.500 -0.027 0.000 0.713 114 K HN 0.278 nan 8.250 nan 0.000 0.442 115 N N 0.031 118.716 118.700 -0.025 0.000 2.412 115 N HA 0.195 4.935 4.740 -0.001 0.000 0.184 115 N C 0.896 176.395 175.510 -0.019 0.000 1.101 115 N CA 0.954 53.992 53.050 -0.020 0.000 0.881 115 N CB 0.654 39.130 38.487 -0.018 0.000 0.969 115 N HN 0.628 nan 8.380 nan 0.000 0.459 116 G N 0.000 108.786 108.800 -0.023 0.000 5.446 116 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 116 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 116 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 116 G HN 0.000 nan 8.290 nan 0.000 0.925