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 2uu9_1_R DATA FIRST_RESID 16 DATA SEQUENCE PSRKAKVKAT LGEFDLRDYR NVEVLKRFLS ETGKILPRRR TGLSAKEQRI DATA SEQUENCE LAKTIKRARI LGLLPFTEKL VRK 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 P HA 0.000 nan 4.420 nan 0.000 0.000 16 P C 0.000 177.305 177.300 0.008 0.000 0.000 16 P CA 0.000 63.104 63.100 0.007 0.000 0.000 16 P CB 0.000 31.703 31.700 0.006 0.000 0.000 17 S N 0.883 116.588 115.700 0.008 0.000 3.706 17 S HA -0.154 4.316 4.470 -0.000 0.000 0.363 17 S C 0.760 175.365 174.600 0.008 0.000 0.999 17 S CA 0.714 58.920 58.200 0.010 0.000 1.143 17 S CB -0.717 62.492 63.200 0.014 0.000 0.902 17 S HN 0.338 nan 8.310 nan 0.000 0.476 18 R N 1.164 121.667 120.500 0.005 0.000 2.896 18 R HA 0.599 4.939 4.340 -0.000 0.000 0.258 18 R C 1.005 177.305 176.300 0.000 0.000 1.240 18 R CA 0.466 56.568 56.100 0.003 0.000 1.109 18 R CB -0.263 30.038 30.300 0.002 0.000 1.081 18 R HN 0.758 nan 8.270 nan 0.000 0.562 19 K N -2.187 118.212 120.400 -0.002 0.000 1.804 19 K HA -0.166 4.154 4.320 -0.000 0.000 0.814 19 K C -1.333 175.264 176.600 -0.005 0.000 2.081 19 K CA 1.247 57.530 56.287 -0.006 0.000 1.325 19 K CB -1.572 30.922 32.500 -0.010 0.000 2.487 19 K HN 0.788 nan 8.250 nan 0.000 0.272 20 A N 0.475 123.288 122.820 -0.011 0.000 2.242 20 A HA 0.704 5.024 4.320 -0.000 0.000 0.304 20 A C -0.830 176.748 177.584 -0.009 0.000 1.100 20 A CA 0.208 52.239 52.037 -0.010 0.000 0.860 20 A CB 0.697 19.686 19.000 -0.018 0.000 1.168 20 A HN 0.403 nan 8.150 nan 0.000 0.503 21 K N -0.010 120.390 120.400 -0.000 0.000 2.185 21 K HA 0.438 4.758 4.320 -0.000 0.000 0.269 21 K C 0.769 177.363 176.600 -0.009 0.000 0.987 21 K CA -0.288 56.007 56.287 0.013 0.000 0.865 21 K CB 1.385 33.910 32.500 0.041 0.000 1.090 21 K HN 0.302 nan 8.250 nan 0.000 0.450 22 V N 3.389 123.275 119.914 -0.045 0.000 2.660 22 V HA -0.301 3.819 4.120 -0.000 0.000 0.257 22 V C 2.089 178.107 176.094 -0.127 0.000 1.088 22 V CA 1.908 64.089 62.300 -0.198 0.000 1.106 22 V CB -0.518 31.052 31.823 -0.422 0.000 0.686 22 V HN 0.745 nan 8.190 nan 0.000 0.481 23 K N 0.512 120.978 120.400 0.111 0.000 2.029 23 K HA -0.029 4.291 4.320 -0.000 0.000 0.205 23 K C 2.323 179.026 176.600 0.171 0.000 1.042 23 K CA 1.187 57.632 56.287 0.263 0.000 0.949 23 K CB -0.354 32.329 32.500 0.306 0.000 0.740 23 K HN 0.327 nan 8.250 nan 0.000 0.442 24 A N 0.968 123.850 122.820 0.104 0.000 1.927 24 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 24 A C 1.408 179.021 177.584 0.049 0.000 1.185 24 A CA 2.064 54.142 52.037 0.069 0.000 0.639 24 A CB -1.053 17.973 19.000 0.043 0.000 0.820 24 A HN 0.460 nan 8.150 nan 0.000 0.451 25 T N 0.384 114.948 114.554 0.018 0.000 4.313 25 T HA 0.507 4.857 4.350 -0.000 0.000 0.272 25 T C -0.671 174.016 174.700 -0.022 0.000 1.298 25 T CA 0.420 62.511 62.100 -0.016 0.000 1.124 25 T CB -0.865 67.969 68.868 -0.056 0.000 1.352 25 T HN 0.256 nan 8.240 nan 0.000 1.013 26 L N -0.133 121.112 121.223 0.037 0.000 3.118 26 L HA 0.582 4.922 4.340 -0.000 0.000 0.269 26 L C -0.003 176.953 176.870 0.143 0.000 0.984 26 L CA -0.494 54.387 54.840 0.069 0.000 1.013 26 L CB 0.671 42.778 42.059 0.079 0.000 1.521 26 L HN 0.401 nan 8.230 nan 0.000 0.400 27 G N -0.670 108.238 108.800 0.180 0.000 2.795 27 G HA2 0.491 4.451 3.960 -0.000 0.000 0.267 27 G HA3 0.491 4.451 3.960 -0.000 0.000 0.267 27 G C -0.936 174.114 174.900 0.250 0.000 1.362 27 G CA -0.461 44.737 45.100 0.164 0.000 1.048 27 G HN 0.741 nan 8.290 nan 0.000 0.547 28 E N -0.523 119.751 120.200 0.123 0.000 2.417 28 E HA 0.308 4.658 4.350 -0.000 0.000 0.261 28 E C -0.941 175.745 176.600 0.144 0.000 1.000 28 E CA -0.103 56.321 56.400 0.040 0.000 0.919 28 E CB 0.082 29.779 29.700 -0.005 0.000 0.955 28 E HN 0.316 nan 8.360 nan 0.000 0.455 29 F N 1.669 121.635 119.950 0.027 0.000 2.626 29 F HA 0.366 4.893 4.527 -0.000 0.000 0.311 29 F C -0.888 174.919 175.800 0.011 0.000 1.088 29 F CA -1.556 56.459 58.000 0.025 0.000 0.949 29 F CB 1.053 40.086 39.000 0.055 0.000 1.322 29 F HN 0.148 nan 8.300 nan 0.000 0.461 30 D N 2.365 122.887 120.400 0.204 0.000 2.393 30 D HA 0.194 4.834 4.640 -0.000 0.000 0.232 30 D C 0.710 177.125 176.300 0.192 0.000 1.192 30 D CA 0.086 54.137 54.000 0.085 0.000 0.882 30 D CB 0.925 41.754 40.800 0.047 0.000 1.038 30 D HN 0.783 nan 8.370 nan 0.000 0.499 31 L N 3.200 124.489 121.223 0.110 0.000 2.642 31 L HA -0.033 4.307 4.340 -0.000 0.000 0.236 31 L C 2.105 179.021 176.870 0.078 0.000 1.169 31 L CA 0.572 55.510 54.840 0.163 0.000 0.851 31 L CB 0.013 42.090 42.059 0.030 0.000 0.968 31 L HN 0.284 nan 8.230 nan 0.000 0.453 32 R N -0.840 119.695 120.500 0.059 0.000 2.397 32 R HA 0.016 4.356 4.340 -0.000 0.000 0.241 32 R C 0.075 176.413 176.300 0.064 0.000 0.914 32 R CA -0.152 55.984 56.100 0.060 0.000 1.071 32 R CB 0.417 30.741 30.300 0.040 0.000 1.116 32 R HN 0.073 nan 8.270 nan 0.000 0.524 33 D N 0.471 120.881 120.400 0.016 0.000 2.393 33 D HA -0.060 4.580 4.640 -0.000 0.000 0.232 33 D C 0.325 176.562 176.300 -0.104 0.000 1.192 33 D CA -0.421 53.508 54.000 -0.118 0.000 0.882 33 D CB 0.412 41.156 40.800 -0.092 0.000 1.038 33 D HN 0.279 nan 8.370 nan 0.000 0.499 34 Y N 1.921 122.229 120.300 0.013 0.000 2.488 34 Y HA 0.285 4.835 4.550 -0.000 0.000 0.319 34 Y C 1.173 177.074 175.900 0.002 0.000 1.212 34 Y CA -0.142 57.959 58.100 0.001 0.000 1.273 34 Y CB -0.075 38.382 38.460 -0.006 0.000 1.074 34 Y HN 0.245 nan 8.280 nan 0.000 0.503 35 R N 0.288 120.671 120.500 -0.194 0.000 2.394 35 R HA 0.062 4.402 4.340 -0.000 0.000 0.220 35 R C 0.202 176.472 176.300 -0.049 0.000 0.887 35 R CA 0.013 56.058 56.100 -0.092 0.000 1.034 35 R CB 0.140 30.331 30.300 -0.182 0.000 1.179 35 R HN 0.362 nan 8.270 nan 0.000 0.561 36 N N 1.921 120.588 118.700 -0.054 0.000 2.744 36 N HA -0.021 4.719 4.740 -0.000 0.000 0.290 36 N C 0.871 176.374 175.510 -0.011 0.000 1.206 36 N CA -0.345 52.690 53.050 -0.026 0.000 1.119 36 N CB 0.547 39.027 38.487 -0.011 0.000 1.449 36 N HN -0.087 nan 8.380 nan 0.000 0.514 37 V N 1.759 121.669 119.914 -0.006 0.000 2.568 37 V HA -0.210 3.910 4.120 -0.000 0.000 0.253 37 V C 2.010 178.097 176.094 -0.013 0.000 1.072 37 V CA 1.453 63.752 62.300 -0.001 0.000 1.084 37 V CB -0.419 31.406 31.823 0.003 0.000 0.676 37 V HN 0.627 nan 8.190 nan 0.000 0.469 38 E N -0.272 119.915 120.200 -0.022 0.000 2.072 38 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 38 E C 2.248 178.811 176.600 -0.061 0.000 0.982 38 E CA 1.089 57.467 56.400 -0.036 0.000 0.803 38 E CB -0.516 29.165 29.700 -0.032 0.000 0.755 38 E HN 0.482 nan 8.360 nan 0.000 0.453 39 V N 0.765 120.640 119.914 -0.065 0.000 2.599 39 V HA -0.063 4.057 4.120 -0.000 0.000 0.245 39 V C 2.245 178.311 176.094 -0.047 0.000 1.046 39 V CA 0.602 62.828 62.300 -0.123 0.000 1.065 39 V CB -0.166 31.550 31.823 -0.178 0.000 0.703 39 V HN 0.135 nan 8.190 nan 0.000 0.464 40 L N 0.355 121.588 121.223 0.018 0.000 1.989 40 L HA -0.232 4.108 4.340 -0.000 0.000 0.211 40 L C 2.630 179.566 176.870 0.110 0.000 1.071 40 L CA 2.404 57.307 54.840 0.106 0.000 0.749 40 L CB -0.911 41.177 42.059 0.048 0.000 0.890 40 L HN 0.343 nan 8.230 nan 0.000 0.431 41 K N 0.549 120.962 120.400 0.022 0.000 2.144 41 K HA -0.266 4.054 4.320 -0.000 0.000 0.209 41 K C 2.175 178.751 176.600 -0.040 0.000 1.047 41 K CA 1.632 57.915 56.287 -0.006 0.000 0.927 41 K CB -0.173 32.311 32.500 -0.026 0.000 0.716 41 K HN 0.245 nan 8.250 nan 0.000 0.454 42 R N -0.536 119.895 120.500 -0.115 0.000 2.159 42 R HA -0.134 4.206 4.340 -0.000 0.000 0.237 42 R C 1.919 177.991 176.300 -0.380 0.000 1.131 42 R CA 1.390 57.318 56.100 -0.286 0.000 0.982 42 R CB -0.275 29.741 30.300 -0.473 0.000 0.868 42 R HN 0.303 nan 8.270 nan 0.000 0.453 43 F N 0.241 120.137 119.950 -0.089 0.000 2.797 43 F HA 0.141 4.668 4.527 0.000 0.000 0.302 43 F C 0.962 176.735 175.800 -0.045 0.000 1.130 43 F CA 0.012 57.974 58.000 -0.064 0.000 1.387 43 F CB 0.169 39.132 39.000 -0.062 0.000 1.107 43 F HN -0.173 nan 8.300 nan 0.000 0.577 44 L N -0.214 121.053 121.223 0.073 0.000 2.399 44 L HA 0.298 4.638 4.340 -0.000 0.000 0.266 44 L C 1.070 177.946 176.870 0.009 0.000 1.114 44 L CA -0.760 54.103 54.840 0.039 0.000 0.804 44 L CB 1.051 43.120 42.059 0.016 0.000 1.146 44 L HN 0.045 nan 8.230 nan 0.000 0.451 45 S N 0.972 116.680 115.700 0.013 0.000 2.562 45 S HA 0.086 4.556 4.470 -0.000 0.000 0.256 45 S C 0.849 175.447 174.600 -0.003 0.000 1.248 45 S CA -0.376 57.826 58.200 0.003 0.000 0.988 45 S CB 0.387 63.594 63.200 0.011 0.000 1.035 45 S HN 0.619 nan 8.310 nan 0.000 0.548 46 E N 0.668 120.866 120.200 -0.003 0.000 2.106 46 E HA 0.100 4.450 4.350 -0.000 0.000 0.192 46 E C 0.867 177.469 176.600 0.004 0.000 0.984 46 E CA 1.121 57.519 56.400 -0.003 0.000 0.806 46 E CB -0.908 28.791 29.700 -0.003 0.000 0.750 46 E HN 0.617 nan 8.360 nan 0.000 0.458 47 T N -0.547 114.012 114.554 0.009 0.000 2.788 47 T HA 0.358 4.708 4.350 -0.000 0.000 0.280 47 T C 1.225 175.936 174.700 0.018 0.000 0.984 47 T CA 0.045 62.155 62.100 0.017 0.000 0.972 47 T CB 1.079 69.959 68.868 0.020 0.000 1.039 47 T HN 0.257 nan 8.240 nan 0.000 0.530 48 G N 0.404 109.220 108.800 0.026 0.000 3.279 48 G HA2 0.080 4.040 3.960 -0.000 0.000 0.230 48 G HA3 0.080 4.040 3.960 -0.000 0.000 0.230 48 G C 0.268 175.175 174.900 0.012 0.000 1.230 48 G CA -0.118 44.993 45.100 0.020 0.000 0.891 48 G HN 0.426 nan 8.290 nan 0.000 0.518 49 K N 0.412 120.823 120.400 0.019 0.000 2.270 49 K HA 0.264 4.584 4.320 -0.000 0.000 0.276 49 K C -0.009 176.604 176.600 0.021 0.000 1.023 49 K CA -0.345 55.953 56.287 0.019 0.000 0.955 49 K CB 1.730 34.244 32.500 0.024 0.000 0.975 49 K HN 0.064 nan 8.250 nan 0.000 0.471 50 I N 4.572 125.153 120.570 0.018 0.000 2.505 50 I HA -0.024 4.146 4.170 -0.000 0.000 0.287 50 I C 0.462 176.608 176.117 0.047 0.000 1.104 50 I CA -0.194 61.126 61.300 0.032 0.000 1.387 50 I CB 0.111 38.117 38.000 0.010 0.000 1.404 50 I HN 0.326 nan 8.210 nan 0.000 0.528 51 L N 8.661 129.931 121.223 0.079 0.000 2.483 51 L HA 0.157 4.497 4.340 -0.000 0.000 0.275 51 L C -2.030 174.884 176.870 0.075 0.000 1.220 51 L CA -1.310 53.577 54.840 0.078 0.000 0.833 51 L CB -0.222 41.898 42.059 0.102 0.000 1.102 51 L HN 0.371 nan 8.230 nan 0.000 0.490 52 P HA 0.203 nan 4.420 nan 0.000 0.276 52 P C 0.029 177.364 177.300 0.059 0.000 1.252 52 P CA -0.640 62.488 63.100 0.047 0.000 0.802 52 P CB 0.611 32.332 31.700 0.035 0.000 1.035 53 R N 1.255 121.782 120.500 0.046 0.000 2.105 53 R HA -0.151 4.189 4.340 -0.000 0.000 0.239 53 R C 1.902 178.234 176.300 0.053 0.000 1.135 53 R CA 1.577 57.707 56.100 0.051 0.000 0.967 53 R CB -0.592 29.728 30.300 0.034 0.000 0.861 53 R HN 0.473 nan 8.270 nan 0.000 0.442 54 R N -0.000 120.524 120.500 0.041 0.000 2.139 54 R HA -0.088 4.252 4.340 -0.000 0.000 0.243 54 R C 2.275 178.599 176.300 0.040 0.000 1.145 54 R CA 1.272 57.393 56.100 0.035 0.000 0.976 54 R CB -0.113 30.203 30.300 0.026 0.000 0.866 54 R HN 0.083 nan 8.270 nan 0.000 0.449 55 R N -0.956 119.575 120.500 0.050 0.000 2.142 55 R HA 0.079 4.419 4.340 -0.000 0.000 0.204 55 R C 2.116 178.463 176.300 0.078 0.000 1.059 55 R CA 1.543 57.673 56.100 0.050 0.000 1.055 55 R CB -0.304 30.020 30.300 0.040 0.000 0.976 55 R HN 0.401 nan 8.270 nan 0.000 0.483 56 T N -2.037 112.599 114.554 0.136 0.000 2.962 56 T HA -0.002 4.348 4.350 -0.000 0.000 0.270 56 T C 1.456 176.294 174.700 0.230 0.000 1.088 56 T CA 1.025 63.281 62.100 0.260 0.000 1.127 56 T CB -0.196 68.874 68.868 0.337 0.000 0.883 56 T HN 0.403 nan 8.240 nan 0.000 0.493 57 G N 1.283 110.165 108.800 0.137 0.000 2.203 57 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.263 57 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.263 57 G C -0.006 174.966 174.900 0.121 0.000 1.012 57 G CA 0.550 45.717 45.100 0.111 0.000 0.749 57 G HN 0.640 nan 8.290 nan 0.000 0.512 58 L N 0.161 121.457 121.223 0.122 0.000 2.448 58 L HA 0.688 5.028 4.340 -0.000 0.000 0.258 58 L C 1.370 178.266 176.870 0.044 0.000 1.104 58 L CA -0.268 54.625 54.840 0.088 0.000 0.800 58 L CB 1.226 43.322 42.059 0.062 0.000 1.241 58 L HN 0.376 nan 8.230 nan 0.000 0.472 59 S N -0.435 115.277 115.700 0.021 0.000 2.672 59 S HA 0.461 4.931 4.470 -0.000 0.000 0.276 59 S C 0.808 175.409 174.600 0.001 0.000 1.207 59 S CA -0.124 58.081 58.200 0.009 0.000 1.002 59 S CB 1.647 64.846 63.200 -0.002 0.000 0.998 59 S HN 0.672 nan 8.310 nan 0.000 0.542 60 A N 1.730 124.550 122.820 -0.000 0.000 1.883 60 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 60 A C 2.158 179.736 177.584 -0.011 0.000 1.186 60 A CA 1.989 54.024 52.037 -0.004 0.000 0.624 60 A CB -1.132 17.867 19.000 -0.002 0.000 0.822 60 A HN 0.977 nan 8.150 nan 0.000 0.444 61 K N -0.171 120.221 120.400 -0.013 0.000 2.032 61 K HA -0.219 4.101 4.320 -0.000 0.000 0.209 61 K C 1.942 178.526 176.600 -0.026 0.000 1.048 61 K CA 1.830 58.106 56.287 -0.018 0.000 0.927 61 K CB -0.210 32.279 32.500 -0.019 0.000 0.712 61 K HN 0.670 nan 8.250 nan 0.000 0.441 62 E N 0.211 120.393 120.200 -0.030 0.000 2.017 62 E HA -0.279 4.071 4.350 -0.000 0.000 0.193 62 E C 2.194 178.761 176.600 -0.054 0.000 0.997 62 E CA 1.469 57.843 56.400 -0.043 0.000 0.804 62 E CB -0.160 29.517 29.700 -0.038 0.000 0.757 62 E HN 0.301 nan 8.360 nan 0.000 0.448 63 Q N 1.458 121.230 119.800 -0.046 0.000 2.133 63 Q HA -0.244 4.096 4.340 -0.000 0.000 0.208 63 Q C 2.061 178.028 176.000 -0.055 0.000 0.991 63 Q CA 1.884 57.651 55.803 -0.059 0.000 0.867 63 Q CB -0.137 28.586 28.738 -0.025 0.000 0.911 63 Q HN 0.090 nan 8.270 nan 0.000 0.417 64 R N -0.494 119.985 120.500 -0.036 0.000 2.096 64 R HA -0.087 4.253 4.340 -0.000 0.000 0.235 64 R C 2.115 178.395 176.300 -0.032 0.000 1.127 64 R CA 1.599 57.681 56.100 -0.029 0.000 0.968 64 R CB -0.224 30.064 30.300 -0.020 0.000 0.861 64 R HN 0.437 nan 8.270 nan 0.000 0.440 65 I N 0.394 120.942 120.570 -0.036 0.000 2.439 65 I HA -0.231 3.939 4.170 -0.000 0.000 0.251 65 I C 2.182 178.275 176.117 -0.040 0.000 1.139 65 I CA 0.301 61.583 61.300 -0.029 0.000 1.438 65 I CB -0.232 37.752 38.000 -0.026 0.000 1.085 65 I HN 0.195 nan 8.210 nan 0.000 0.427 66 L N 1.720 122.897 121.223 -0.077 0.000 1.943 66 L HA -0.197 4.143 4.340 -0.000 0.000 0.215 66 L C 2.730 179.550 176.870 -0.083 0.000 1.074 66 L CA 2.350 57.115 54.840 -0.124 0.000 0.759 66 L CB -0.970 40.942 42.059 -0.245 0.000 0.888 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 A N -0.686 122.089 122.820 -0.074 0.000 1.944 67 A HA -0.423 3.897 4.320 -0.000 0.000 0.222 67 A C 2.384 179.944 177.584 -0.041 0.000 1.237 67 A CA 2.815 54.822 52.037 -0.051 0.000 0.668 67 A CB -0.955 18.024 19.000 -0.036 0.000 0.830 67 A HN 0.525 nan 8.150 nan 0.000 0.471 68 K N -0.867 119.514 120.400 -0.032 0.000 2.002 68 K HA -0.122 4.198 4.320 -0.000 0.000 0.209 68 K C 2.347 178.937 176.600 -0.018 0.000 1.048 68 K CA 2.303 58.576 56.287 -0.024 0.000 0.930 68 K CB -0.673 31.818 32.500 -0.015 0.000 0.714 68 K HN 0.731 nan 8.250 nan 0.000 0.438 69 T N -0.586 113.971 114.554 0.005 0.000 2.674 69 T HA -0.140 4.210 4.350 -0.000 0.000 0.265 69 T C 2.001 176.720 174.700 0.031 0.000 1.039 69 T CA 1.587 63.721 62.100 0.057 0.000 1.150 69 T CB -0.645 68.275 68.868 0.087 0.000 0.864 69 T HN 0.157 nan 8.240 nan 0.000 0.427 70 I N 1.478 122.040 120.570 -0.013 0.000 2.145 70 I HA -0.254 3.916 4.170 -0.000 0.000 0.244 70 I C 2.899 178.964 176.117 -0.087 0.000 1.075 70 I CA 1.790 63.065 61.300 -0.041 0.000 1.332 70 I CB -0.378 37.588 38.000 -0.058 0.000 1.033 70 I HN 0.266 nan 8.210 nan 0.000 0.410 71 K N 0.261 120.607 120.400 -0.090 0.000 2.152 71 K HA -0.192 4.128 4.320 -0.000 0.000 0.206 71 K C 2.223 178.758 176.600 -0.107 0.000 1.048 71 K CA 1.325 57.541 56.287 -0.120 0.000 0.933 71 K CB -0.116 32.344 32.500 -0.066 0.000 0.721 71 K HN 0.316 nan 8.250 nan 0.000 0.447 72 R N 0.025 120.478 120.500 -0.079 0.000 2.066 72 R HA -0.058 4.282 4.340 -0.000 0.000 0.232 72 R C 2.387 178.652 176.300 -0.059 0.000 1.131 72 R CA 1.248 57.282 56.100 -0.109 0.000 0.955 72 R CB -0.343 29.836 30.300 -0.202 0.000 0.851 72 R HN 0.156 nan 8.270 nan 0.000 0.432 73 A N 1.239 124.062 122.820 0.004 0.000 1.972 73 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 73 A C 2.069 179.632 177.584 -0.035 0.000 1.169 73 A CA 1.208 53.268 52.037 0.038 0.000 0.635 73 A CB -0.344 18.686 19.000 0.049 0.000 0.810 73 A HN 0.216 nan 8.150 nan 0.000 0.446 74 R N -0.595 119.810 120.500 -0.159 0.000 2.066 74 R HA 0.005 4.345 4.340 -0.000 0.000 0.232 74 R C 1.933 178.212 176.300 -0.036 0.000 1.131 74 R CA 1.580 57.474 56.100 -0.343 0.000 0.955 74 R CB -0.420 29.290 30.300 -0.983 0.000 0.851 74 R HN 0.566 nan 8.270 nan 0.000 0.432 75 I N 0.839 121.435 120.570 0.043 0.000 2.394 75 I HA -0.244 3.926 4.170 -0.000 0.000 0.251 75 I C 2.145 178.332 176.117 0.117 0.000 1.136 75 I CA 1.024 62.438 61.300 0.189 0.000 1.425 75 I CB -0.162 37.904 38.000 0.110 0.000 1.079 75 I HN 0.186 nan 8.210 nan 0.000 0.425 76 L N 0.235 121.497 121.223 0.065 0.000 2.141 76 L HA -0.071 4.269 4.340 -0.000 0.000 0.209 76 L C 1.785 178.702 176.870 0.079 0.000 1.094 76 L CA 1.415 56.293 54.840 0.064 0.000 0.763 76 L CB -0.376 41.728 42.059 0.074 0.000 0.908 76 L HN 0.549 nan 8.230 nan 0.000 0.437 77 G N -1.429 107.427 108.800 0.093 0.000 2.229 77 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.189 77 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.189 77 G C 0.778 175.720 174.900 0.070 0.000 1.000 77 G CA 0.088 45.247 45.100 0.097 0.000 0.663 77 G HN 0.203 nan 8.290 nan 0.000 0.493 78 L N -0.152 121.104 121.223 0.056 0.000 2.291 78 L HA 0.397 4.737 4.340 -0.000 0.000 0.214 78 L C 1.225 178.107 176.870 0.020 0.000 1.120 78 L CA 0.877 55.741 54.840 0.041 0.000 0.799 78 L CB -0.089 42.001 42.059 0.053 0.000 0.925 78 L HN 0.216 nan 8.230 nan 0.000 0.446 79 L N -0.639 120.581 121.223 -0.004 0.000 2.371 79 L HA 0.475 4.815 4.340 -0.000 0.000 0.262 79 L C -2.384 174.452 176.870 -0.056 0.000 1.006 79 L CA -1.927 52.890 54.840 -0.039 0.000 0.818 79 L CB 2.730 44.742 42.059 -0.079 0.000 1.354 79 L HN -0.270 nan 8.230 nan 0.000 0.415 80 P HA 0.157 nan 4.420 nan 0.000 0.274 80 P C -0.204 177.063 177.300 -0.056 0.000 1.237 80 P CA -0.116 63.002 63.100 0.031 0.000 0.793 80 P CB 1.002 32.726 31.700 0.040 0.000 0.977 81 F N -0.815 119.142 119.950 0.012 0.000 2.559 81 F HA 0.207 4.734 4.527 -0.000 0.000 0.286 81 F C 1.380 177.186 175.800 0.010 0.000 1.108 81 F CA 0.811 58.818 58.000 0.011 0.000 1.436 81 F CB 0.481 39.486 39.000 0.007 0.000 1.130 81 F HN 0.272 nan 8.300 nan 0.000 0.584 82 T N -0.109 114.558 114.554 0.189 0.000 3.289 82 T HA 0.265 4.615 4.350 -0.000 0.000 0.370 82 T C -1.450 173.296 174.700 0.076 0.000 1.546 82 T CA -0.717 61.447 62.100 0.106 0.000 1.144 82 T CB 1.046 69.973 68.868 0.098 0.000 1.379 82 T HN -0.184 nan 8.240 nan 0.000 0.478 83 E N 2.189 122.418 120.200 0.050 0.000 2.299 83 E HA 0.495 4.845 4.350 -0.000 0.000 0.260 83 E C -0.579 176.037 176.600 0.027 0.000 0.944 83 E CA -0.917 55.505 56.400 0.036 0.000 0.815 83 E CB 1.613 31.329 29.700 0.027 0.000 1.252 83 E HN 0.555 nan 8.360 nan 0.000 0.418 84 K N 0.897 121.309 120.400 0.021 0.000 2.249 84 K HA 0.253 4.573 4.320 -0.000 0.000 0.280 84 K C -0.021 176.587 176.600 0.012 0.000 1.033 84 K CA -0.741 55.555 56.287 0.016 0.000 0.946 84 K CB 0.681 33.189 32.500 0.013 0.000 1.005 84 K HN 0.152 nan 8.250 nan 0.000 0.469 85 L N 4.269 125.499 121.223 0.011 0.000 2.433 85 L HA 0.054 4.394 4.340 -0.000 0.000 0.275 85 L C -0.701 176.173 176.870 0.006 0.000 1.128 85 L CA 0.078 54.922 54.840 0.008 0.000 0.875 85 L CB 0.515 42.578 42.059 0.008 0.000 1.171 85 L HN 0.315 nan 8.230 nan 0.000 0.463 86 V N 6.553 126.469 119.914 0.004 0.000 2.686 86 V HA 0.565 4.685 4.120 -0.000 0.000 0.295 86 V C 0.621 176.716 176.094 0.001 0.000 1.057 86 V CA -0.577 61.725 62.300 0.002 0.000 1.012 86 V CB 1.088 32.912 31.823 0.001 0.000 1.006 86 V HN 1.011 nan 8.190 nan 0.000 0.477 87 R N 2.043 122.544 120.500 0.001 0.000 4.000 87 R HA -0.135 4.205 4.340 -0.000 0.000 0.425 87 R C -0.516 175.785 176.300 0.001 0.000 0.241 87 R CA 0.784 56.885 56.100 0.001 0.000 1.350 87 R CB -0.304 29.996 30.300 -0.000 0.000 1.117 87 R HN 0.906 nan 8.270 nan 0.000 0.506 88 K N 0.000 120.401 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.001 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543