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 3hzd_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLFELGKMIL QETXGKNPAK SYGAYGcNcG VLGRGKPKDA TDRccYVHKc DATA SEQUENCE cYKXXXKLTG cXXXXXDPKK DRYSYSWKDK TIVcGENNXP cLKELcEcDK DATA SEQUENCE AVAIcLRENL GTYNKKYRYH LKPXFcKXKA DPc VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.669 174.600 0.115 0.000 1.055 1 S CA 0.000 58.264 58.200 0.107 0.000 1.107 1 S CB 0.000 63.284 63.200 0.140 0.000 0.593 2 L N 0.385 121.650 121.223 0.071 0.000 2.129 2 L HA 0.091 4.431 4.340 0.000 0.000 0.212 2 L C 2.035 178.854 176.870 -0.084 0.000 1.087 2 L CA 1.734 56.561 54.840 -0.021 0.000 0.757 2 L CB -1.705 40.270 42.059 -0.140 0.000 0.896 2 L HN 0.755 nan 8.230 nan 0.000 0.434 3 F N -0.019 119.919 119.950 -0.020 0.000 2.113 3 F HA -0.185 4.342 4.527 0.000 0.000 0.297 3 F C 2.411 178.185 175.800 -0.042 0.000 1.103 3 F CA 1.306 59.283 58.000 -0.038 0.000 1.248 3 F CB -0.316 38.648 39.000 -0.061 0.000 0.999 3 F HN 0.100 nan 8.300 nan 0.000 0.475 4 E N -0.139 120.118 120.200 0.096 0.000 2.107 4 E HA -0.144 4.206 4.350 0.000 0.000 0.191 4 E C 1.989 178.613 176.600 0.040 0.000 0.982 4 E CA 0.621 57.043 56.400 0.037 0.000 0.809 4 E CB -0.537 28.915 29.700 -0.413 0.000 0.756 4 E HN 0.208 nan 8.360 nan 0.000 0.459 5 L N 0.445 121.710 121.223 0.069 0.000 1.994 5 L HA -0.047 4.293 4.340 0.000 0.000 0.208 5 L C 2.108 178.959 176.870 -0.032 0.000 1.071 5 L CA 2.444 57.314 54.840 0.050 0.000 0.745 5 L CB -1.133 41.006 42.059 0.132 0.000 0.892 5 L HN 0.184 nan 8.230 nan 0.000 0.431 6 G N -0.840 107.946 108.800 -0.023 0.000 2.446 6 G HA2 -0.369 3.591 3.960 0.000 0.000 0.217 6 G HA3 -0.369 3.591 3.960 0.000 0.000 0.217 6 G C 1.736 176.609 174.900 -0.045 0.000 1.168 6 G CA 1.016 46.090 45.100 -0.043 0.000 0.771 6 G HN 0.460 nan 8.290 nan 0.000 0.551 7 K N -0.327 120.066 120.400 -0.012 0.000 2.026 7 K HA -0.003 4.317 4.320 0.000 0.000 0.208 7 K C 2.679 179.215 176.600 -0.107 0.000 1.048 7 K CA 1.348 57.620 56.287 -0.025 0.000 0.929 7 K CB -0.242 32.299 32.500 0.069 0.000 0.713 7 K HN 0.293 nan 8.250 nan 0.000 0.439 8 M N 0.268 119.796 119.600 -0.119 0.000 2.149 8 M HA -0.199 4.281 4.480 0.000 0.000 0.261 8 M C 1.915 178.089 176.300 -0.210 0.000 1.064 8 M CA 1.207 56.367 55.300 -0.234 0.000 1.102 8 M CB -0.293 32.133 32.600 -0.290 0.000 1.369 8 M HN 0.152 nan 8.290 nan 0.000 0.408 9 I N 0.068 120.536 120.570 -0.170 0.000 2.226 9 I HA -0.234 3.936 4.170 0.000 0.000 0.245 9 I C 2.237 178.286 176.117 -0.112 0.000 1.100 9 I CA 1.254 62.452 61.300 -0.169 0.000 1.374 9 I CB -1.107 36.800 38.000 -0.155 0.000 1.057 9 I HN 0.239 nan 8.210 nan 0.000 0.413 10 L N 0.169 121.330 121.223 -0.102 0.000 2.093 10 L HA -0.175 4.165 4.340 0.000 0.000 0.208 10 L C 2.416 179.208 176.870 -0.130 0.000 1.085 10 L CA 1.720 56.509 54.840 -0.085 0.000 0.755 10 L CB -0.721 41.289 42.059 -0.082 0.000 0.904 10 L HN 0.288 nan 8.230 nan 0.000 0.435 11 Q N -0.781 118.864 119.800 -0.259 0.000 2.079 11 Q HA -0.170 4.170 4.340 0.000 0.000 0.200 11 Q C 2.078 177.990 176.000 -0.146 0.000 0.974 11 Q CA 1.637 57.188 55.803 -0.420 0.000 0.840 11 Q CB -0.121 27.890 28.738 -1.212 0.000 0.898 11 Q HN 0.534 nan 8.270 nan 0.000 0.430 12 E N 0.441 120.578 120.200 -0.106 0.000 2.028 12 E HA -0.076 4.274 4.350 0.000 0.000 0.190 12 E C 1.335 177.951 176.600 0.027 0.000 0.984 12 E CA 1.366 57.790 56.400 0.041 0.000 0.800 12 E CB -0.239 29.463 29.700 0.004 0.000 0.758 12 E HN 0.423 nan 8.360 nan 0.000 0.448 16 K N 0.934 121.318 120.400 -0.027 0.000 2.156 16 K HA 0.291 4.611 4.320 0.000 0.000 0.254 16 K C -0.362 176.210 176.600 -0.046 0.000 0.950 16 K CA -0.936 55.307 56.287 -0.072 0.000 0.849 16 K CB 1.856 34.264 32.500 -0.153 0.000 1.100 16 K HN 0.222 nan 8.250 nan 0.000 0.434 17 N N 3.741 122.393 118.700 -0.080 0.000 2.417 17 N HA -0.051 4.689 4.740 0.000 0.000 0.272 17 N C -1.440 174.041 175.510 -0.050 0.000 1.304 17 N CA -0.987 52.026 53.050 -0.062 0.000 0.906 17 N CB 0.724 39.167 38.487 -0.073 0.000 1.135 17 N HN 0.195 nan 8.380 nan 0.000 0.483 18 P HA -0.160 nan 4.420 nan 0.000 0.215 18 P C 0.830 178.173 177.300 0.071 0.000 1.157 18 P CA 1.083 64.254 63.100 0.120 0.000 0.859 18 P CB 0.017 31.751 31.700 0.057 0.000 0.786 19 A N 0.868 123.690 122.820 0.004 0.000 1.865 19 A HA -0.226 4.094 4.320 0.000 0.000 0.217 19 A C 2.443 180.001 177.584 -0.043 0.000 1.191 19 A CA 2.416 54.444 52.037 -0.015 0.000 0.623 19 A CB -1.408 17.573 19.000 -0.031 0.000 0.826 19 A HN 0.174 nan 8.150 nan 0.000 0.444 20 K N -0.738 119.621 120.400 -0.070 0.000 2.057 20 K HA -0.073 4.247 4.320 0.000 0.000 0.206 20 K C 2.046 178.572 176.600 -0.123 0.000 1.050 20 K CA 1.662 57.898 56.287 -0.085 0.000 0.935 20 K CB -0.144 32.306 32.500 -0.083 0.000 0.715 20 K HN 0.408 nan 8.250 nan 0.000 0.439 21 S N -0.993 114.547 115.700 -0.266 0.000 2.458 21 S HA 0.050 4.520 4.470 0.000 0.000 0.223 21 S C 0.535 174.759 174.600 -0.627 0.000 1.019 21 S CA 0.364 58.229 58.200 -0.558 0.000 0.937 21 S CB 0.137 62.640 63.200 -1.161 0.000 0.788 21 S HN 0.389 nan 8.310 nan 0.000 0.511 22 Y N -0.761 119.559 120.300 0.033 0.000 2.610 22 Y HA 0.334 4.884 4.550 0.000 0.000 0.254 22 Y C 2.042 177.957 175.900 0.026 0.000 1.110 22 Y CA -0.349 57.769 58.100 0.031 0.000 1.238 22 Y CB 0.102 38.527 38.460 -0.058 0.000 1.322 22 Y HN 0.241 nan 8.280 nan 0.000 0.547 23 G N 0.767 109.617 108.800 0.085 0.000 2.511 23 G HA2 0.223 4.183 3.960 0.000 0.000 0.217 23 G HA3 0.223 4.183 3.960 0.000 0.000 0.217 23 G C 0.655 175.527 174.900 -0.047 0.000 1.133 23 G CA 0.768 45.886 45.100 0.029 0.000 0.792 23 G HN 0.268 nan 8.290 nan 0.000 0.539 24 A N -0.865 121.857 122.820 -0.162 0.000 3.307 24 A HA 0.568 4.888 4.320 0.000 0.000 0.289 24 A C -1.575 175.685 177.584 -0.539 0.000 1.138 24 A CA -0.498 51.127 52.037 -0.686 0.000 0.860 24 A CB 0.069 18.440 19.000 -1.048 0.000 1.318 24 A HN 0.269 nan 8.150 nan 0.000 0.551 25 Y N 1.123 121.359 120.300 -0.107 0.000 2.373 25 Y HA 0.498 5.048 4.550 -0.000 0.000 0.336 25 Y C 0.927 176.956 175.900 0.214 0.000 0.979 25 Y CA 0.582 58.734 58.100 0.086 0.000 1.080 25 Y CB 1.464 39.991 38.460 0.112 0.000 1.190 25 Y HN 1.458 nan 8.280 nan 0.000 0.446 26 G N 2.886 111.620 108.800 -0.110 0.000 2.627 26 G HA2 -0.371 3.589 3.960 0.000 0.000 0.312 26 G HA3 -0.371 3.589 3.960 0.000 0.000 0.312 26 G C 0.737 175.686 174.900 0.082 0.000 1.299 26 G CA 0.495 45.542 45.100 -0.089 0.000 0.989 26 G HN 0.867 nan 8.290 nan 0.000 0.547 27 c N 0.506 119.126 118.600 0.033 0.000 3.065 27 c HA 0.346 4.916 4.570 0.000 0.000 0.285 27 c C 2.019 176.164 174.090 0.092 0.000 1.257 27 c CA 0.679 57.020 56.329 0.019 0.000 1.691 27 c CB -0.855 41.652 42.510 -0.005 0.000 2.089 27 c HN 0.623 nan 8.230 nan 0.000 0.630 28 N N -1.029 117.759 118.700 0.148 0.000 2.266 28 N HA 0.079 4.819 4.740 0.000 0.000 0.217 28 N C -0.254 175.351 175.510 0.159 0.000 1.211 28 N CA 0.209 53.346 53.050 0.144 0.000 0.881 28 N CB 0.356 38.942 38.487 0.166 0.000 1.153 28 N HN 0.309 nan 8.380 nan 0.000 0.489 29 c N 2.387 121.124 118.600 0.228 0.000 2.442 29 c HA 0.719 5.289 4.570 0.000 0.000 0.362 29 c C 1.281 175.506 174.090 0.224 0.000 1.242 29 c CA -0.181 56.284 56.329 0.226 0.000 1.741 29 c CB -0.505 42.203 42.510 0.330 0.000 2.378 29 c HN 0.628 nan 8.230 nan 0.000 0.549 30 G N 2.014 110.911 108.800 0.161 0.000 2.260 30 G HA2 0.171 4.131 3.960 0.000 0.000 0.250 30 G HA3 0.171 4.131 3.960 0.000 0.000 0.250 30 G C -0.262 174.714 174.900 0.127 0.000 1.340 30 G CA 0.108 45.293 45.100 0.142 0.000 1.056 30 G HN 1.305 nan 8.290 nan 0.000 0.471 31 V N -2.308 117.685 119.914 0.131 0.000 2.988 31 V HA 0.671 4.791 4.120 0.000 0.000 0.356 31 V C 0.362 176.513 176.094 0.095 0.000 1.380 31 V CA -0.065 62.295 62.300 0.100 0.000 1.184 31 V CB 0.660 32.531 31.823 0.081 0.000 1.204 31 V HN 0.586 nan 8.190 nan 0.000 0.530 32 L N 2.623 123.912 121.223 0.110 0.000 3.209 32 L HA 0.826 5.166 4.340 0.000 0.000 0.279 32 L C 1.309 178.206 176.870 0.046 0.000 1.301 32 L CA 0.570 55.456 54.840 0.078 0.000 1.004 32 L CB -0.009 42.106 42.059 0.093 0.000 1.402 32 L HN 0.632 nan 8.230 nan 0.000 0.577 33 G N 0.688 109.512 108.800 0.040 0.000 2.598 33 G HA2 -0.307 3.653 3.960 0.000 0.000 0.269 33 G HA3 -0.307 3.653 3.960 0.000 0.000 0.269 33 G C 0.305 175.212 174.900 0.010 0.000 1.289 33 G CA -0.144 44.963 45.100 0.012 0.000 0.926 33 G HN 0.354 nan 8.290 nan 0.000 0.567 34 R N -0.547 119.944 120.500 -0.014 0.000 2.700 34 R HA 0.707 5.047 4.340 0.000 0.000 0.253 34 R C 0.530 176.860 176.300 0.050 0.000 1.091 34 R CA 0.145 56.247 56.100 0.003 0.000 1.104 34 R CB 1.532 31.770 30.300 -0.104 0.000 1.202 34 R HN 1.495 nan 8.270 nan 0.000 0.532 35 G N 0.090 108.962 108.800 0.120 0.000 2.466 35 G HA2 0.152 4.112 3.960 0.000 0.000 0.291 35 G HA3 0.152 4.112 3.960 0.000 0.000 0.291 35 G C -1.713 173.264 174.900 0.128 0.000 1.460 35 G CA -0.974 44.182 45.100 0.093 0.000 0.791 35 G HN 0.416 nan 8.290 nan 0.000 0.505 36 K N 1.326 121.765 120.400 0.064 0.000 2.402 36 K HA 0.255 4.575 4.320 0.000 0.000 0.279 36 K C -2.033 174.550 176.600 -0.027 0.000 1.082 36 K CA -0.637 55.656 56.287 0.009 0.000 1.080 36 K CB 0.123 32.620 32.500 -0.005 0.000 0.899 36 K HN 0.084 nan 8.250 nan 0.000 0.469 37 P HA -0.085 nan 4.420 nan 0.000 0.264 37 P C -0.205 177.019 177.300 -0.128 0.000 1.183 37 P CA 0.053 63.106 63.100 -0.078 0.000 0.763 37 P CB 0.628 32.252 31.700 -0.127 0.000 0.807 38 K N 1.696 121.964 120.400 -0.220 0.000 2.305 38 K HA 0.036 4.356 4.320 0.000 0.000 0.199 38 K C 0.471 176.829 176.600 -0.404 0.000 1.047 38 K CA 1.125 57.166 56.287 -0.410 0.000 0.976 38 K CB -0.190 31.747 32.500 -0.938 0.000 0.765 38 K HN 0.678 nan 8.250 nan 0.000 0.474 39 D N -3.155 117.089 120.400 -0.259 0.000 2.809 39 D HA 0.144 4.784 4.640 0.000 0.000 0.336 39 D C 0.480 176.755 176.300 -0.041 0.000 1.367 39 D CA -0.057 53.872 54.000 -0.118 0.000 0.815 39 D CB 0.043 40.791 40.800 -0.086 0.000 1.381 39 D HN -0.171 nan 8.370 nan 0.000 0.471 40 A N -0.031 122.793 122.820 0.006 0.000 1.865 40 A HA -0.121 4.199 4.320 0.000 0.000 0.217 40 A C 1.994 179.592 177.584 0.024 0.000 1.191 40 A CA 2.984 55.029 52.037 0.014 0.000 0.623 40 A CB -1.495 17.523 19.000 0.030 0.000 0.826 40 A HN 0.637 nan 8.150 nan 0.000 0.444 41 T N -0.169 114.418 114.554 0.054 0.000 2.665 41 T HA -0.196 4.154 4.350 0.000 0.000 0.268 41 T C 1.762 176.491 174.700 0.047 0.000 1.035 41 T CA 1.804 63.924 62.100 0.034 0.000 1.151 41 T CB -0.483 68.386 68.868 0.001 0.000 0.862 41 T HN 0.552 nan 8.240 nan 0.000 0.438 42 D N 0.416 120.888 120.400 0.120 0.000 2.123 42 D HA -0.067 4.573 4.640 0.000 0.000 0.196 42 D C 2.368 178.720 176.300 0.087 0.000 0.992 42 D CA 1.024 55.107 54.000 0.137 0.000 0.833 42 D CB -0.193 40.627 40.800 0.033 0.000 0.954 42 D HN 0.216 nan 8.370 nan 0.000 0.455 43 R N -0.584 119.936 120.500 0.033 0.000 2.105 43 R HA -0.111 4.229 4.340 0.000 0.000 0.239 43 R C 2.573 178.914 176.300 0.067 0.000 1.135 43 R CA 1.463 57.578 56.100 0.024 0.000 0.967 43 R CB -0.374 29.904 30.300 -0.037 0.000 0.861 43 R HN 0.272 nan 8.270 nan 0.000 0.442 44 c N -0.811 117.804 118.600 0.025 0.000 2.413 44 c HA -0.176 4.394 4.570 0.000 0.000 0.276 44 c C 2.722 176.825 174.090 0.022 0.000 1.248 44 c CA 0.501 56.828 56.329 -0.005 0.000 1.742 44 c CB -0.984 41.472 42.510 -0.089 0.000 2.017 44 c HN 0.651 nan 8.230 nan 0.000 0.481 45 c N -0.945 117.677 118.600 0.036 0.000 2.448 45 c HA -0.072 4.498 4.570 0.000 0.000 0.280 45 c C 2.466 176.616 174.090 0.100 0.000 1.398 45 c CA 0.586 56.947 56.329 0.053 0.000 1.774 45 c CB -1.726 40.828 42.510 0.073 0.000 1.888 45 c HN 0.718 nan 8.230 nan 0.000 0.519 46 Y N 1.631 121.931 120.300 0.001 0.000 2.153 46 Y HA -0.124 4.426 4.550 -0.000 0.000 0.289 46 Y C 2.353 178.241 175.900 -0.020 0.000 1.127 46 Y CA 1.647 59.742 58.100 -0.009 0.000 1.131 46 Y CB -0.502 37.953 38.460 -0.009 0.000 0.995 46 Y HN 0.086 nan 8.280 nan 0.000 0.505 47 V N 0.754 120.827 119.914 0.265 0.000 2.407 47 V HA -0.336 3.784 4.120 0.000 0.000 0.248 47 V C 2.490 178.591 176.094 0.011 0.000 1.055 47 V CA 2.378 64.771 62.300 0.154 0.000 1.049 47 V CB -0.982 30.921 31.823 0.133 0.000 0.662 47 V HN 0.613 nan 8.190 nan 0.000 0.455 48 H N 0.668 119.662 119.070 -0.126 0.000 2.321 48 H HA -0.142 4.414 4.556 0.000 0.000 0.300 48 H C 2.390 177.476 175.328 -0.404 0.000 1.087 48 H CA 1.858 57.747 56.048 -0.265 0.000 1.319 48 H CB 0.214 29.793 29.762 -0.305 0.000 1.379 48 H HN 0.380 nan 8.280 nan 0.000 0.501 49 K N -0.149 120.009 120.400 -0.403 0.000 2.097 49 K HA -0.098 4.222 4.320 0.000 0.000 0.205 49 K C 2.498 178.925 176.600 -0.288 0.000 1.050 49 K CA 1.211 57.249 56.287 -0.415 0.000 0.938 49 K CB 0.008 32.349 32.500 -0.266 0.000 0.718 49 K HN 0.305 nan 8.250 nan 0.000 0.442 50 c N 0.229 118.653 118.600 -0.292 0.000 2.435 50 c HA -0.109 4.461 4.570 0.000 0.000 0.279 50 c C 2.964 176.994 174.090 -0.100 0.000 1.321 50 c CA 0.007 56.217 56.329 -0.198 0.000 1.752 50 c CB -0.855 41.537 42.510 -0.198 0.000 1.959 50 c HN 0.650 nan 8.230 nan 0.000 0.500 51 c N -0.094 118.440 118.600 -0.110 0.000 2.429 51 c HA -0.135 4.435 4.570 0.000 0.000 0.277 51 c C 2.616 176.740 174.090 0.057 0.000 1.262 51 c CA 1.019 57.331 56.329 -0.029 0.000 1.733 51 c CB -1.471 41.024 42.510 -0.025 0.000 2.010 51 c HN 0.645 nan 8.230 nan 0.000 0.483 52 Y N 1.852 122.021 120.300 -0.217 0.000 2.165 52 Y HA -0.020 4.530 4.550 0.000 0.000 0.286 52 Y C 1.915 177.743 175.900 -0.121 0.000 1.155 52 Y CA 0.900 58.887 58.100 -0.188 0.000 1.164 52 Y CB -0.910 37.408 38.460 -0.237 0.000 0.978 52 Y HN 0.394 nan 8.280 nan 0.000 0.513 58 L N 2.485 123.694 121.223 -0.023 0.000 2.452 58 L HA 0.240 4.580 4.340 0.000 0.000 0.267 58 L C 0.280 177.127 176.870 -0.038 0.000 1.188 58 L CA 0.249 55.064 54.840 -0.042 0.000 0.821 58 L CB 0.622 42.631 42.059 -0.082 0.000 1.102 58 L HN 0.090 nan 8.230 nan 0.000 0.470 59 T N -1.238 113.294 114.554 -0.035 0.000 2.864 59 T HA 0.572 4.922 4.350 0.000 0.000 0.299 59 T C 0.659 175.342 174.700 -0.029 0.000 1.011 59 T CA -0.070 62.013 62.100 -0.028 0.000 0.975 59 T CB 1.584 70.441 68.868 -0.019 0.000 0.962 59 T HN 0.988 nan 8.240 nan 0.000 0.448 60 G N 1.585 110.367 108.800 -0.030 0.000 2.420 60 G HA2 -0.330 3.630 3.960 0.000 0.000 0.221 60 G HA3 -0.330 3.630 3.960 0.000 0.000 0.221 60 G C 0.731 175.613 174.900 -0.030 0.000 1.117 60 G CA 0.122 45.207 45.100 -0.025 0.000 0.657 60 G HN 1.496 nan 8.290 nan 0.000 0.512 68 P HA -0.044 nan 4.420 nan 0.000 0.220 68 P C 1.221 178.404 177.300 -0.195 0.000 1.148 68 P CA 0.838 63.660 63.100 -0.463 0.000 0.803 68 P CB 0.491 31.489 31.700 -1.170 0.000 0.782 69 K N -0.225 120.127 120.400 -0.079 0.000 2.137 69 K HA -0.060 4.260 4.320 0.000 0.000 0.202 69 K C 2.065 178.690 176.600 0.041 0.000 1.052 69 K CA 0.933 57.233 56.287 0.021 0.000 0.961 69 K CB 0.037 32.556 32.500 0.033 0.000 0.741 69 K HN -0.086 nan 8.250 nan 0.000 0.452 70 K N 0.297 120.715 120.400 0.031 0.000 2.276 70 K HA -0.005 4.315 4.320 0.000 0.000 0.198 70 K C -0.513 176.126 176.600 0.065 0.000 1.052 70 K CA 0.300 56.621 56.287 0.057 0.000 0.984 70 K CB 0.401 32.923 32.500 0.037 0.000 0.836 70 K HN -0.003 nan 8.250 nan 0.000 0.490 71 D N 2.569 123.000 120.400 0.052 0.000 2.317 71 D HA 0.080 4.720 4.640 0.000 0.000 0.252 71 D C -0.088 176.269 176.300 0.095 0.000 1.174 71 D CA 0.099 54.138 54.000 0.065 0.000 0.866 71 D CB 0.803 41.638 40.800 0.058 0.000 1.127 71 D HN -0.022 nan 8.370 nan 0.000 0.467 72 R N 2.255 122.783 120.500 0.047 0.000 2.582 72 R HA 0.364 4.704 4.340 0.000 0.000 0.271 72 R C -0.123 176.218 176.300 0.069 0.000 1.078 72 R CA -0.348 55.734 56.100 -0.031 0.000 1.127 72 R CB 0.234 30.496 30.300 -0.063 0.000 1.038 72 R HN 0.508 nan 8.270 nan 0.000 0.500 73 Y N -3.176 117.173 120.300 0.082 0.000 2.655 73 Y HA 0.572 5.122 4.550 0.000 0.000 0.336 73 Y C -0.883 175.090 175.900 0.122 0.000 1.154 73 Y CA -1.305 56.846 58.100 0.085 0.000 1.055 73 Y CB 0.986 39.497 38.460 0.085 0.000 1.295 73 Y HN 0.353 nan 8.280 nan 0.000 0.465 74 S N 1.329 117.252 115.700 0.372 0.000 2.489 74 S HA 0.661 5.131 4.470 0.000 0.000 0.291 74 S C -1.482 173.373 174.600 0.425 0.000 1.151 74 S CA -0.719 57.637 58.200 0.260 0.000 1.082 74 S CB 0.564 63.841 63.200 0.128 0.000 1.019 74 S HN 0.766 nan 8.310 nan 0.000 0.492 75 Y N -0.522 119.901 120.300 0.204 0.000 2.571 75 Y HA 0.776 5.326 4.550 -0.000 0.000 0.341 75 Y C -0.515 175.481 175.900 0.160 0.000 1.076 75 Y CA -1.175 57.044 58.100 0.199 0.000 1.029 75 Y CB 0.794 39.416 38.460 0.269 0.000 1.308 75 Y HN 0.598 nan 8.280 nan 0.000 0.461 76 S N 2.611 118.436 115.700 0.209 0.000 2.638 76 S HA 0.315 4.785 4.470 0.000 0.000 0.298 76 S C -0.783 174.029 174.600 0.353 0.000 1.111 76 S CA -0.651 57.625 58.200 0.126 0.000 1.027 76 S CB 1.432 64.690 63.200 0.096 0.000 1.064 76 S HN 1.128 nan 8.310 nan 0.000 0.525 77 W N 2.496 123.813 121.300 0.029 0.000 2.926 77 W HA 0.293 4.953 4.660 -0.000 0.000 0.419 77 W C 0.096 176.646 176.519 0.053 0.000 0.993 77 W CA -0.785 56.615 57.345 0.092 0.000 2.025 77 W CB 0.095 29.594 29.460 0.064 0.000 1.152 77 W HN 0.721 nan 8.180 nan 0.000 0.659 78 K N 2.327 122.710 120.400 -0.028 0.000 2.491 78 K HA -0.133 4.187 4.320 0.000 0.000 0.279 78 K C 0.390 176.828 176.600 -0.269 0.000 1.026 78 K CA 1.118 57.326 56.287 -0.131 0.000 1.070 78 K CB 0.231 32.705 32.500 -0.045 0.000 0.887 78 K HN 0.166 nan 8.250 nan 0.000 0.481 79 D N 3.710 123.934 120.400 -0.294 0.000 2.837 79 D HA -0.195 4.445 4.640 0.000 0.000 0.230 79 D C -0.673 175.332 176.300 -0.492 0.000 1.152 79 D CA 1.220 55.040 54.000 -0.300 0.000 0.736 79 D CB -0.735 39.956 40.800 -0.180 0.000 1.084 79 D HN 0.837 nan 8.370 nan 0.000 0.429 80 K N -1.298 118.530 120.400 -0.953 0.000 3.077 80 K HA -0.233 4.087 4.320 0.000 0.000 0.264 80 K C -0.043 175.817 176.600 -1.232 0.000 1.008 80 K CA 1.461 56.730 56.287 -1.696 0.000 0.740 80 K CB -2.010 30.038 32.500 -0.753 0.000 1.273 80 K HN 0.601 nan 8.250 nan 0.000 0.477 81 T N -2.351 111.719 114.554 -0.806 0.000 2.912 81 T HA 0.664 5.014 4.350 0.000 0.000 0.299 81 T C 0.069 174.852 174.700 0.138 0.000 1.052 81 T CA -1.022 60.963 62.100 -0.191 0.000 0.996 81 T CB 1.882 70.693 68.868 -0.095 0.000 1.070 81 T HN 0.162 nan 8.240 nan 0.000 0.465 82 I N 2.511 123.297 120.570 0.360 0.000 2.352 82 I HA 0.397 4.567 4.170 0.000 0.000 0.290 82 I C -0.511 175.757 176.117 0.252 0.000 1.036 82 I CA -0.792 60.769 61.300 0.435 0.000 1.336 82 I CB 1.170 39.335 38.000 0.275 0.000 1.407 82 I HN 0.410 nan 8.210 nan 0.000 0.497 83 V N 6.267 126.347 119.914 0.277 0.000 2.378 83 V HA 0.219 4.339 4.120 0.000 0.000 0.288 83 V C -0.049 176.179 176.094 0.223 0.000 1.016 83 V CA -0.731 61.677 62.300 0.180 0.000 0.840 83 V CB 1.452 33.351 31.823 0.127 0.000 0.994 83 V HN 0.795 nan 8.190 nan 0.000 0.431 84 c N 4.839 123.530 118.600 0.152 0.000 2.629 84 c HA 0.480 5.050 4.570 0.000 0.000 0.410 84 c C 1.523 175.691 174.090 0.130 0.000 1.339 84 c CA -0.231 56.186 56.329 0.147 0.000 1.810 84 c CB -0.350 42.174 42.510 0.023 0.000 2.549 84 c HN 1.076 nan 8.230 nan 0.000 0.589 85 G N 2.071 110.973 108.800 0.170 0.000 2.690 85 G HA2 0.095 4.055 3.960 0.000 0.000 0.239 85 G HA3 0.095 4.055 3.960 0.000 0.000 0.239 85 G C 0.870 175.815 174.900 0.075 0.000 1.233 85 G CA -0.054 45.117 45.100 0.118 0.000 0.847 85 G HN 0.919 nan 8.290 nan 0.000 0.588 86 E N 0.774 121.007 120.200 0.056 0.000 2.065 86 E HA -0.269 4.081 4.350 0.000 0.000 0.201 86 E C 0.981 177.602 176.600 0.034 0.000 1.016 86 E CA 1.377 57.799 56.400 0.036 0.000 0.818 86 E CB -0.127 29.591 29.700 0.030 0.000 0.749 86 E HN 0.644 nan 8.360 nan 0.000 0.453 87 N N 1.056 119.786 118.700 0.050 0.000 1.955 87 N HA -0.257 4.483 4.740 0.000 0.000 0.125 87 N C -0.170 175.357 175.510 0.028 0.000 0.824 87 N CA 1.681 54.761 53.050 0.051 0.000 0.855 87 N CB -1.428 37.095 38.487 0.060 0.000 0.810 87 N HN 0.583 nan 8.380 nan 0.000 0.714 91 c N 0.203 118.787 118.600 -0.027 0.000 2.466 91 c HA 0.072 4.642 4.570 0.000 0.000 0.278 91 c C 2.300 176.353 174.090 -0.060 0.000 1.288 91 c CA 0.660 56.965 56.329 -0.040 0.000 1.722 91 c CB -1.201 41.290 42.510 -0.032 0.000 2.017 91 c HN 0.240 nan 8.230 nan 0.000 0.488 92 L N 0.796 121.994 121.223 -0.041 0.000 2.056 92 L HA -0.090 4.250 4.340 0.000 0.000 0.207 92 L C 2.639 179.412 176.870 -0.163 0.000 1.078 92 L CA 1.716 56.525 54.840 -0.051 0.000 0.749 92 L CB -0.705 41.382 42.059 0.046 0.000 0.901 92 L HN 0.285 nan 8.230 nan 0.000 0.433 93 K N 0.885 121.225 120.400 -0.101 0.000 2.032 93 K HA -0.265 4.055 4.320 0.000 0.000 0.209 93 K C 1.980 178.492 176.600 -0.146 0.000 1.048 93 K CA 1.836 58.054 56.287 -0.114 0.000 0.927 93 K CB -0.152 32.319 32.500 -0.048 0.000 0.712 93 K HN 0.269 nan 8.250 nan 0.000 0.441 94 E N -0.361 119.775 120.200 -0.108 0.000 2.106 94 E HA -0.178 4.172 4.350 0.000 0.000 0.192 94 E C 1.899 178.433 176.600 -0.110 0.000 0.984 94 E CA 0.999 57.348 56.400 -0.085 0.000 0.806 94 E CB -0.171 29.497 29.700 -0.054 0.000 0.750 94 E HN 0.278 nan 8.360 nan 0.000 0.458 95 L N 1.124 122.245 121.223 -0.169 0.000 1.989 95 L HA -0.203 4.137 4.340 0.000 0.000 0.211 95 L C 2.524 179.228 176.870 -0.278 0.000 1.071 95 L CA 2.210 56.937 54.840 -0.189 0.000 0.749 95 L CB -1.270 40.666 42.059 -0.206 0.000 0.890 95 L HN 0.424 nan 8.230 nan 0.000 0.431 96 c N 0.159 118.352 118.600 -0.679 0.000 2.413 96 c HA -0.151 4.419 4.570 0.000 0.000 0.276 96 c C 2.704 176.631 174.090 -0.273 0.000 1.248 96 c CA 1.172 56.980 56.329 -0.867 0.000 1.742 96 c CB -1.033 40.912 42.510 -0.942 0.000 2.017 96 c HN 0.649 nan 8.230 nan 0.000 0.481 97 E N -0.191 119.905 120.200 -0.172 0.000 2.150 97 E HA -0.150 4.200 4.350 0.000 0.000 0.193 97 E C 2.286 178.883 176.600 -0.005 0.000 0.985 97 E CA 1.448 57.810 56.400 -0.064 0.000 0.814 97 E CB -0.659 29.015 29.700 -0.044 0.000 0.752 97 E HN 0.780 nan 8.360 nan 0.000 0.466 98 c N 1.333 119.957 118.600 0.040 0.000 2.429 98 c HA -0.118 4.452 4.570 0.000 0.000 0.277 98 c C 2.242 176.479 174.090 0.245 0.000 1.262 98 c CA 0.643 57.063 56.329 0.151 0.000 1.733 98 c CB -0.670 41.983 42.510 0.238 0.000 2.010 98 c HN 0.390 nan 8.230 nan 0.000 0.483 99 D N 0.424 120.957 120.400 0.222 0.000 2.149 99 D HA -0.099 4.541 4.640 0.000 0.000 0.201 99 D C 2.162 178.437 176.300 -0.041 0.000 0.972 99 D CA 0.918 55.014 54.000 0.160 0.000 0.835 99 D CB -0.501 40.444 40.800 0.242 0.000 0.966 99 D HN 0.551 nan 8.370 nan 0.000 0.476 100 K N 1.050 121.421 120.400 -0.049 0.000 2.057 100 K HA -0.119 4.201 4.320 0.000 0.000 0.207 100 K C 1.994 178.563 176.600 -0.053 0.000 1.049 100 K CA 1.408 57.651 56.287 -0.073 0.000 0.931 100 K CB -0.044 32.425 32.500 -0.052 0.000 0.714 100 K HN 0.002 nan 8.250 nan 0.000 0.440 101 A N 0.898 123.704 122.820 -0.024 0.000 1.902 101 A HA -0.123 4.197 4.320 0.000 0.000 0.217 101 A C 2.260 179.806 177.584 -0.063 0.000 1.181 101 A CA 1.696 53.721 52.037 -0.020 0.000 0.623 101 A CB -0.766 18.242 19.000 0.013 0.000 0.818 101 A HN 0.263 nan 8.150 nan 0.000 0.443 102 V N -0.450 119.397 119.914 -0.111 0.000 2.548 102 V HA -0.047 4.073 4.120 0.000 0.000 0.249 102 V C 2.767 178.693 176.094 -0.280 0.000 1.055 102 V CA 1.884 64.040 62.300 -0.240 0.000 1.065 102 V CB -0.582 30.933 31.823 -0.514 0.000 0.681 102 V HN 0.596 nan 8.190 nan 0.000 0.462 103 A N 0.047 122.718 122.820 -0.247 0.000 1.908 103 A HA -0.190 4.130 4.320 0.000 0.000 0.218 103 A C 2.027 179.518 177.584 -0.154 0.000 1.181 103 A CA 2.287 54.188 52.037 -0.227 0.000 0.627 103 A CB -0.610 18.286 19.000 -0.174 0.000 0.818 103 A HN 0.515 nan 8.150 nan 0.000 0.445 104 I N -0.856 119.658 120.570 -0.092 0.000 2.252 104 I HA -0.224 3.946 4.170 0.000 0.000 0.245 104 I C 2.662 178.744 176.117 -0.058 0.000 1.102 104 I CA 1.218 62.493 61.300 -0.041 0.000 1.385 104 I CB -0.654 37.339 38.000 -0.011 0.000 1.064 104 I HN 0.532 nan 8.210 nan 0.000 0.414 105 c N 0.396 118.947 118.600 -0.082 0.000 2.429 105 c HA -0.117 4.453 4.570 0.000 0.000 0.277 105 c C 2.808 176.840 174.090 -0.097 0.000 1.262 105 c CA 0.670 56.956 56.329 -0.072 0.000 1.733 105 c CB -1.128 41.339 42.510 -0.072 0.000 2.010 105 c HN 0.444 nan 8.230 nan 0.000 0.483 106 L N 0.542 121.653 121.223 -0.186 0.000 2.046 106 L HA -0.145 4.195 4.340 0.000 0.000 0.208 106 L C 2.957 179.763 176.870 -0.107 0.000 1.077 106 L CA 2.006 56.699 54.840 -0.246 0.000 0.747 106 L CB -0.870 40.815 42.059 -0.623 0.000 0.896 106 L HN 0.406 nan 8.230 nan 0.000 0.432 107 R N 0.728 121.175 120.500 -0.089 0.000 2.070 107 R HA -0.209 4.131 4.340 0.000 0.000 0.233 107 R C 2.113 178.415 176.300 0.002 0.000 1.137 107 R CA 1.867 57.953 56.100 -0.024 0.000 0.945 107 R CB -0.228 30.068 30.300 -0.006 0.000 0.845 107 R HN 0.355 nan 8.270 nan 0.000 0.430 108 E N -0.188 120.009 120.200 -0.005 0.000 2.187 108 E HA -0.188 4.162 4.350 0.000 0.000 0.199 108 E C 0.824 177.437 176.600 0.022 0.000 1.004 108 E CA 1.197 57.602 56.400 0.008 0.000 0.813 108 E CB -0.019 29.680 29.700 -0.001 0.000 0.736 108 E HN 0.436 nan 8.360 nan 0.000 0.468 109 N N -0.120 118.596 118.700 0.026 0.000 2.204 109 N HA 0.100 4.840 4.740 0.000 0.000 0.219 109 N C 1.221 176.798 175.510 0.111 0.000 1.151 109 N CA 0.005 53.091 53.050 0.059 0.000 0.867 109 N CB 0.569 39.085 38.487 0.047 0.000 1.043 109 N HN 0.144 nan 8.380 nan 0.000 0.516 110 L N 0.324 121.605 121.223 0.096 0.000 2.129 110 L HA -0.121 4.219 4.340 0.000 0.000 0.212 110 L C 2.407 179.362 176.870 0.140 0.000 1.087 110 L CA 1.386 56.298 54.840 0.120 0.000 0.757 110 L CB -0.605 41.485 42.059 0.052 0.000 0.896 110 L HN 0.212 nan 8.230 nan 0.000 0.434 111 G N -0.837 108.024 108.800 0.102 0.000 2.462 111 G HA2 -0.283 3.677 3.960 0.000 0.000 0.220 111 G HA3 -0.283 3.677 3.960 0.000 0.000 0.220 111 G C 1.450 176.421 174.900 0.119 0.000 1.121 111 G CA 1.445 46.601 45.100 0.094 0.000 0.758 111 G HN 0.487 nan 8.290 nan 0.000 0.559 112 T N -3.999 110.642 114.554 0.144 0.000 3.084 112 T HA 0.263 4.613 4.350 0.000 0.000 0.270 112 T C 0.520 175.350 174.700 0.217 0.000 1.008 112 T CA -0.785 61.407 62.100 0.153 0.000 0.900 112 T CB -0.200 68.741 68.868 0.122 0.000 1.084 112 T HN 0.158 nan 8.240 nan 0.000 0.538 113 Y N 3.144 123.523 120.300 0.132 0.000 2.810 113 Y HA 0.341 4.891 4.550 -0.000 0.000 0.332 113 Y C 0.027 176.070 175.900 0.239 0.000 1.243 113 Y CA 0.060 58.261 58.100 0.168 0.000 1.537 113 Y CB 0.320 38.816 38.460 0.059 0.000 1.265 113 Y HN 0.253 nan 8.280 nan 0.000 0.572 114 N N 5.417 124.044 118.700 -0.122 0.000 2.519 114 N HA 0.146 4.886 4.740 0.000 0.000 0.286 114 N C -0.240 175.172 175.510 -0.163 0.000 1.079 114 N CA -0.600 52.436 53.050 -0.024 0.000 0.878 114 N CB 1.249 39.762 38.487 0.044 0.000 1.375 114 N HN 0.755 nan 8.380 nan 0.000 0.514 115 K N 1.886 122.254 120.400 -0.055 0.000 2.281 115 K HA -0.175 4.145 4.320 0.000 0.000 0.203 115 K C 1.377 177.893 176.600 -0.140 0.000 1.046 115 K CA 0.955 57.236 56.287 -0.009 0.000 0.938 115 K CB 0.165 32.723 32.500 0.097 0.000 0.737 115 K HN 0.587 nan 8.250 nan 0.000 0.458 116 K N 0.211 120.459 120.400 -0.254 0.000 2.442 116 K HA -0.157 4.163 4.320 0.000 0.000 0.198 116 K C 0.781 177.088 176.600 -0.488 0.000 1.044 116 K CA 1.271 57.343 56.287 -0.359 0.000 0.948 116 K CB -0.101 32.140 32.500 -0.432 0.000 0.762 116 K HN 0.134 nan 8.250 nan 0.000 0.472 117 Y N 1.242 121.288 120.300 -0.425 0.000 2.462 117 Y HA 0.243 4.793 4.550 0.000 0.000 0.261 117 Y C 0.459 176.052 175.900 -0.512 0.000 1.146 117 Y CA -0.520 57.206 58.100 -0.623 0.000 1.283 117 Y CB 0.281 38.046 38.460 -1.157 0.000 1.090 117 Y HN -0.119 nan 8.280 nan 0.000 0.526 118 R N 0.916 121.279 120.500 -0.227 0.000 2.643 118 R HA 0.221 4.561 4.340 0.000 0.000 0.270 118 R C -1.037 175.261 176.300 -0.004 0.000 1.061 118 R CA -0.010 56.033 56.100 -0.096 0.000 1.107 118 R CB 0.262 30.551 30.300 -0.019 0.000 0.999 118 R HN 0.172 nan 8.270 nan 0.000 0.460 119 Y N -2.302 117.984 120.300 -0.023 0.000 2.638 119 Y HA 0.293 4.843 4.550 -0.000 0.000 0.339 119 Y C 0.582 176.528 175.900 0.075 0.000 1.084 119 Y CA -1.094 57.002 58.100 -0.007 0.000 1.068 119 Y CB 0.865 39.290 38.460 -0.058 0.000 1.294 119 Y HN 0.612 nan 8.280 nan 0.000 0.480 120 H N 0.681 119.848 119.070 0.162 0.000 2.316 120 H HA 0.307 4.863 4.556 0.000 0.000 0.314 120 H C -0.574 174.907 175.328 0.256 0.000 1.057 120 H CA 0.376 56.493 56.048 0.115 0.000 1.402 120 H CB 0.411 30.215 29.762 0.069 0.000 1.443 120 H HN 0.380 nan 8.280 nan 0.000 0.559 121 L N 2.613 123.855 121.223 0.032 0.000 2.322 121 L HA 0.264 4.604 4.340 0.000 0.000 0.279 121 L C 0.237 177.075 176.870 -0.053 0.000 1.036 121 L CA -0.256 54.547 54.840 -0.061 0.000 0.807 121 L CB 1.285 43.220 42.059 -0.206 0.000 1.226 121 L HN 0.248 nan 8.230 nan 0.000 0.433 122 K N 3.404 123.612 120.400 -0.320 0.000 2.368 122 K HA 0.312 4.632 4.320 0.000 0.000 0.282 122 K C -2.159 174.132 176.600 -0.514 0.000 1.035 122 K CA -0.993 54.740 56.287 -0.922 0.000 0.973 122 K CB 0.717 32.749 32.500 -0.781 0.000 0.957 122 K HN 0.402 nan 8.250 nan 0.000 0.474 126 c N 3.657 122.292 118.600 0.058 0.000 2.522 126 c HA 0.455 5.025 4.570 0.000 0.000 0.344 126 c C 0.260 174.373 174.090 0.039 0.000 1.104 126 c CA -1.154 55.186 56.329 0.018 0.000 1.317 126 c CB 1.231 43.719 42.510 -0.035 0.000 1.896 126 c HN 0.766 nan 8.230 nan 0.000 0.443 130 A N 3.096 125.988 122.820 0.119 0.000 2.483 130 A HA 0.210 4.530 4.320 0.000 0.000 0.238 130 A C -0.445 177.259 177.584 0.200 0.000 1.070 130 A CA 0.102 52.286 52.037 0.244 0.000 0.770 130 A CB 0.026 19.253 19.000 0.378 0.000 1.008 130 A HN 0.722 nan 8.150 nan 0.000 0.497 131 D N 2.086 122.619 120.400 0.221 0.000 2.478 131 D HA 0.227 4.867 4.640 0.000 0.000 0.234 131 D C -2.183 174.223 176.300 0.176 0.000 1.154 131 D CA -0.271 53.830 54.000 0.168 0.000 0.874 131 D CB -0.313 40.572 40.800 0.142 0.000 1.198 131 D HN 0.267 nan 8.370 nan 0.000 0.455 132 P HA -0.002 nan 4.420 nan 0.000 0.267 132 P C 0.124 177.459 177.300 0.057 0.000 1.200 132 P CA -0.287 62.843 63.100 0.050 0.000 0.772 132 P CB 0.461 32.181 31.700 0.032 0.000 0.855 133 c N 0.000 118.594 118.600 -0.010 0.000 2.653 133 c HA 0.000 4.570 4.570 0.000 0.000 0.325 133 c CA 0.000 56.313 56.329 -0.026 0.000 1.963 133 c CB 0.000 42.451 42.510 -0.099 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568