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 1tdv_1_A DATA FIRST_RESID 1 DATA SEQUENCE SLLEFGKMIL EETGXKLAIP SYSSYGcYcG WGGKGTPKDA TDRccFVHDc DATA SEQUENCE cYGNLPXXDX cXXXXXNPKS DRYKYKRVNG AIVcEKXGTS cENRIcEcDK DATA SEQUENCE AAAIcFRQNL NTYSKKYMLY PDXFLcKGEL KXc 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 0.000 174.703 174.600 0.172 0.000 1.055 1 S CA 0.000 58.226 58.200 0.043 0.000 1.107 1 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 2 L N 1.578 122.928 121.223 0.212 0.000 2.021 2 L HA -0.020 4.321 4.340 0.001 0.000 0.215 2 L C 2.163 179.183 176.870 0.250 0.000 1.074 2 L CA 1.964 56.986 54.840 0.304 0.000 0.760 2 L CB -1.040 41.167 42.059 0.248 0.000 0.889 2 L HN 0.842 nan 8.230 nan 0.000 0.433 3 L N -1.092 120.222 121.223 0.153 0.000 2.046 3 L HA -0.234 4.106 4.340 0.001 0.000 0.208 3 L C 2.516 179.457 176.870 0.118 0.000 1.077 3 L CA 1.531 56.437 54.840 0.111 0.000 0.747 3 L CB -0.466 41.634 42.059 0.069 0.000 0.896 3 L HN 0.369 nan 8.230 nan 0.000 0.432 4 E N -0.569 119.694 120.200 0.105 0.000 2.077 4 E HA -0.257 4.093 4.350 0.001 0.000 0.193 4 E C 2.011 178.772 176.600 0.269 0.000 0.989 4 E CA 1.257 57.726 56.400 0.114 0.000 0.800 4 E CB -0.159 29.480 29.700 -0.102 0.000 0.746 4 E HN 0.308 nan 8.360 nan 0.000 0.452 5 F N 1.376 121.414 119.950 0.148 0.000 2.126 5 F HA -0.093 4.434 4.527 0.000 0.000 0.299 5 F C 2.118 177.988 175.800 0.118 0.000 1.096 5 F CA 1.718 59.821 58.000 0.172 0.000 1.255 5 F CB -0.906 38.224 39.000 0.216 0.000 0.997 5 F HN -0.043 nan 8.300 nan 0.000 0.479 6 G N -0.012 108.833 108.800 0.074 0.000 2.440 6 G HA2 -0.350 3.610 3.960 0.001 0.000 0.218 6 G HA3 -0.350 3.610 3.960 0.001 0.000 0.218 6 G C 1.805 176.697 174.900 -0.012 0.000 1.154 6 G CA 0.959 46.027 45.100 -0.054 0.000 0.767 6 G HN 0.441 nan 8.290 nan 0.000 0.552 7 K N -0.317 120.124 120.400 0.068 0.000 2.103 7 K HA 0.098 4.418 4.320 0.001 0.000 0.204 7 K C 2.412 179.079 176.600 0.112 0.000 1.052 7 K CA 0.953 57.291 56.287 0.085 0.000 0.945 7 K CB -0.239 32.327 32.500 0.110 0.000 0.722 7 K HN 0.333 nan 8.250 nan 0.000 0.443 8 M N 0.845 120.541 119.600 0.159 0.000 2.117 8 M HA -0.159 4.321 4.480 0.001 0.000 0.262 8 M C 1.813 178.138 176.300 0.042 0.000 1.065 8 M CA 1.538 56.928 55.300 0.150 0.000 1.114 8 M CB -0.072 32.611 32.600 0.139 0.000 1.361 8 M HN 0.192 nan 8.290 nan 0.000 0.408 9 I N 0.157 120.690 120.570 -0.062 0.000 2.179 9 I HA -0.319 3.851 4.170 0.001 0.000 0.242 9 I C 2.326 178.416 176.117 -0.044 0.000 1.088 9 I CA 0.939 62.164 61.300 -0.124 0.000 1.357 9 I CB -0.522 37.283 38.000 -0.325 0.000 1.051 9 I HN 0.360 nan 8.210 nan 0.000 0.409 10 L N 0.998 122.208 121.223 -0.021 0.000 2.012 10 L HA -0.233 4.107 4.340 0.001 0.000 0.210 10 L C 2.372 179.255 176.870 0.021 0.000 1.073 10 L CA 1.930 56.773 54.840 0.005 0.000 0.748 10 L CB -0.689 41.376 42.059 0.010 0.000 0.891 10 L HN 0.211 nan 8.230 nan 0.000 0.431 11 E N -0.814 119.412 120.200 0.043 0.000 2.118 11 E HA -0.291 4.059 4.350 0.001 0.000 0.195 11 E C 2.052 178.679 176.600 0.046 0.000 0.992 11 E CA 1.430 57.864 56.400 0.056 0.000 0.804 11 E CB -0.054 29.706 29.700 0.100 0.000 0.741 11 E HN 0.534 nan 8.360 nan 0.000 0.458 12 E N -0.155 120.069 120.200 0.039 0.000 2.051 12 E HA -0.103 4.247 4.350 0.001 0.000 0.189 12 E C 2.045 178.661 176.600 0.027 0.000 0.979 12 E CA 1.844 58.264 56.400 0.033 0.000 0.803 12 E CB 0.104 29.819 29.700 0.025 0.000 0.761 12 E HN 0.304 nan 8.360 nan 0.000 0.451 13 T N -3.570 110.997 114.554 0.022 0.000 2.990 13 T HA 0.447 4.798 4.350 0.001 0.000 0.249 13 T C 0.996 175.694 174.700 -0.003 0.000 1.039 13 T CA 0.359 62.471 62.100 0.021 0.000 1.036 13 T CB 0.264 69.159 68.868 0.046 0.000 0.994 13 T HN 0.358 nan 8.240 nan 0.000 0.489 17 L N 2.510 123.708 121.223 -0.043 0.000 2.410 17 L HA 0.103 4.443 4.340 0.001 0.000 0.273 17 L C 1.648 178.523 176.870 0.009 0.000 1.152 17 L CA 0.166 54.997 54.840 -0.015 0.000 0.855 17 L CB 0.909 42.957 42.059 -0.018 0.000 1.129 17 L HN 0.979 nan 8.230 nan 0.000 0.463 18 A N 5.306 128.140 122.820 0.023 0.000 1.892 18 A HA -0.075 4.245 4.320 0.001 0.000 0.218 18 A C 0.974 178.591 177.584 0.056 0.000 1.188 18 A CA 1.238 53.300 52.037 0.042 0.000 0.631 18 A CB -0.406 18.568 19.000 -0.044 0.000 0.822 18 A HN 0.612 nan 8.150 nan 0.000 0.447 19 I N 0.422 121.014 120.570 0.037 0.000 2.339 19 I HA 0.253 4.423 4.170 0.001 0.000 0.290 19 I C -1.768 174.357 176.117 0.014 0.000 0.994 19 I CA -1.633 59.691 61.300 0.039 0.000 1.191 19 I CB 2.147 40.174 38.000 0.045 0.000 1.343 19 I HN 0.135 nan 8.210 nan 0.000 0.458 20 P HA 0.201 nan 4.420 nan 0.000 0.272 20 P C 0.660 177.960 177.300 -0.001 0.000 1.408 20 P CA 0.022 63.132 63.100 0.017 0.000 0.996 20 P CB 0.761 32.471 31.700 0.017 0.000 1.481 21 S N -0.592 115.056 115.700 -0.086 0.000 2.406 21 S HA -0.032 4.438 4.470 0.001 0.000 0.228 21 S C 0.782 175.145 174.600 -0.395 0.000 1.020 21 S CA 1.043 59.089 58.200 -0.258 0.000 0.965 21 S CB -0.500 62.353 63.200 -0.578 0.000 0.798 21 S HN 0.279 nan 8.310 nan 0.000 0.488 22 Y N 0.123 120.392 120.300 -0.052 0.000 2.563 22 Y HA 0.235 4.784 4.550 -0.002 0.000 0.250 22 Y C 2.167 178.088 175.900 0.035 0.000 1.126 22 Y CA -0.128 57.899 58.100 -0.122 0.000 1.231 22 Y CB -0.009 38.187 38.460 -0.440 0.000 1.288 22 Y HN 0.249 nan 8.280 nan 0.000 0.537 23 S N -0.700 115.108 115.700 0.180 0.000 2.461 23 S HA -0.041 4.430 4.470 0.001 0.000 0.228 23 S C 1.182 175.905 174.600 0.205 0.000 1.005 23 S CA 0.786 59.100 58.200 0.190 0.000 0.942 23 S CB -0.287 62.995 63.200 0.135 0.000 0.776 23 S HN 0.242 nan 8.310 nan 0.000 0.514 24 S N -0.665 115.152 115.700 0.195 0.000 2.941 24 S HA 0.338 4.808 4.470 0.001 0.000 0.248 24 S C -0.726 174.004 174.600 0.217 0.000 0.962 24 S CA -0.804 57.505 58.200 0.182 0.000 1.092 24 S CB -0.707 62.552 63.200 0.098 0.000 1.113 24 S HN 0.420 nan 8.310 nan 0.000 0.512 25 Y N 2.752 123.118 120.300 0.109 0.000 2.313 25 Y HA 0.552 5.103 4.550 0.001 0.000 0.332 25 Y C 1.089 177.017 175.900 0.047 0.000 1.071 25 Y CA 1.157 59.292 58.100 0.058 0.000 1.169 25 Y CB 0.516 38.976 38.460 0.001 0.000 1.192 25 Y HN 0.716 nan 8.280 nan 0.000 0.487 26 G N 3.263 111.911 108.800 -0.253 0.000 2.574 26 G HA2 -0.341 3.619 3.960 0.001 0.000 0.282 26 G HA3 -0.341 3.619 3.960 0.001 0.000 0.282 26 G C 0.781 175.653 174.900 -0.047 0.000 1.257 26 G CA 0.089 44.968 45.100 -0.369 0.000 0.956 26 G HN 0.867 nan 8.290 nan 0.000 0.560 27 c N -1.349 117.211 118.600 -0.067 0.000 2.634 27 c HA 0.413 4.983 4.570 0.001 0.000 0.268 27 c C 1.887 175.789 174.090 -0.314 0.000 1.322 27 c CA 1.326 57.573 56.329 -0.137 0.000 1.737 27 c CB -1.035 41.333 42.510 -0.236 0.000 1.976 27 c HN 0.491 nan 8.230 nan 0.000 0.547 28 Y N -1.747 118.671 120.300 0.197 0.000 2.432 28 Y HA 0.271 4.821 4.550 -0.000 0.000 0.252 28 Y C 1.157 177.216 175.900 0.265 0.000 1.097 28 Y CA -0.379 57.858 58.100 0.230 0.000 1.250 28 Y CB -0.037 38.576 38.460 0.255 0.000 1.245 28 Y HN 0.086 nan 8.280 nan 0.000 0.522 29 c N 1.686 120.530 118.600 0.405 0.000 2.349 29 c HA 0.557 5.127 4.570 0.001 0.000 0.348 29 c C 1.597 175.910 174.090 0.371 0.000 1.223 29 c CA 0.489 57.062 56.329 0.406 0.000 1.746 29 c CB -0.433 42.332 42.510 0.425 0.000 2.360 29 c HN 0.931 nan 8.230 nan 0.000 0.533 30 G N 2.418 111.446 108.800 0.379 0.000 2.268 30 G HA2 -0.290 3.670 3.960 0.001 0.000 0.240 30 G HA3 -0.290 3.670 3.960 0.001 0.000 0.240 30 G C 0.284 175.494 174.900 0.518 0.000 1.010 30 G CA 0.644 45.978 45.100 0.390 0.000 0.618 30 G HN 0.673 nan 8.290 nan 0.000 0.516 31 W N 0.682 122.083 121.300 0.169 0.000 1.425 31 W HA 0.482 5.141 4.660 -0.001 0.000 0.185 31 W C 1.481 178.058 176.519 0.097 0.000 0.771 31 W CA 0.498 57.917 57.345 0.124 0.000 0.826 31 W CB -0.017 29.500 29.460 0.095 0.000 0.831 31 W HN 0.792 nan 8.180 nan 0.000 0.503 32 G N 1.173 110.088 108.800 0.192 0.000 3.455 32 G HA2 0.214 4.174 3.960 0.001 0.000 0.225 32 G HA3 0.214 4.174 3.960 0.001 0.000 0.225 32 G C 0.937 175.829 174.900 -0.014 0.000 1.138 32 G CA 1.031 46.159 45.100 0.045 0.000 0.883 32 G HN 0.732 nan 8.290 nan 0.000 0.527 33 G N 0.426 109.163 108.800 -0.104 0.000 4.264 33 G HA2 0.293 4.253 3.960 0.001 0.000 0.204 33 G HA3 0.293 4.253 3.960 0.001 0.000 0.204 33 G C 0.238 175.215 174.900 0.128 0.000 1.003 33 G CA 0.625 45.749 45.100 0.040 0.000 0.998 33 G HN 1.135 nan 8.290 nan 0.000 0.361 34 K N -0.460 119.909 120.400 -0.052 0.000 2.466 34 K HA 0.757 5.077 4.320 0.001 0.000 0.260 34 K C 0.048 176.650 176.600 0.004 0.000 1.011 34 K CA -0.495 55.841 56.287 0.082 0.000 0.871 34 K CB 2.481 35.016 32.500 0.060 0.000 1.404 34 K HN 1.663 nan 8.250 nan 0.000 0.450 35 G N 0.075 108.958 108.800 0.139 0.000 2.619 35 G HA2 -0.074 3.886 3.960 0.001 0.000 0.686 35 G HA3 -0.074 3.886 3.960 0.001 0.000 0.686 35 G C -1.062 173.954 174.900 0.194 0.000 1.256 35 G CA -0.711 44.454 45.100 0.108 0.000 0.826 35 G HN 0.607 nan 8.290 nan 0.000 0.619 36 T N 3.521 118.125 114.554 0.083 0.000 2.780 36 T HA 0.541 4.892 4.350 0.001 0.000 0.294 36 T C -1.907 172.814 174.700 0.034 0.000 0.949 36 T CA -0.311 61.801 62.100 0.020 0.000 1.074 36 T CB 1.185 70.035 68.868 -0.029 0.000 0.910 36 T HN 0.502 nan 8.240 nan 0.000 0.501 37 P HA 0.079 nan 4.420 nan 0.000 0.264 37 P C 0.724 177.944 177.300 -0.133 0.000 1.183 37 P CA -0.303 62.817 63.100 0.033 0.000 0.763 37 P CB 0.603 32.274 31.700 -0.049 0.000 0.807 38 K N 1.714 121.936 120.400 -0.297 0.000 2.155 38 K HA -0.024 4.297 4.320 0.001 0.000 0.203 38 K C 0.677 177.033 176.600 -0.406 0.000 1.052 38 K CA 1.477 57.421 56.287 -0.571 0.000 0.948 38 K CB -0.488 31.169 32.500 -1.406 0.000 0.728 38 K HN 0.698 nan 8.250 nan 0.000 0.448 39 D N -3.545 116.713 120.400 -0.236 0.000 2.738 39 D HA 0.234 4.874 4.640 0.001 0.000 0.308 39 D C 0.543 176.850 176.300 0.011 0.000 1.311 39 D CA -0.013 53.945 54.000 -0.070 0.000 0.799 39 D CB 0.165 40.969 40.800 0.006 0.000 1.332 39 D HN -0.150 nan 8.370 nan 0.000 0.441 40 A N -0.053 122.797 122.820 0.050 0.000 1.917 40 A HA -0.170 4.150 4.320 0.001 0.000 0.219 40 A C 1.973 179.629 177.584 0.119 0.000 1.182 40 A CA 2.936 55.013 52.037 0.068 0.000 0.633 40 A CB -1.450 17.593 19.000 0.072 0.000 0.819 40 A HN 0.642 nan 8.150 nan 0.000 0.448 41 T N -0.419 114.233 114.554 0.163 0.000 2.684 41 T HA -0.166 4.185 4.350 0.001 0.000 0.267 41 T C 1.747 176.603 174.700 0.261 0.000 1.036 41 T CA 1.728 63.961 62.100 0.222 0.000 1.148 41 T CB -0.434 68.460 68.868 0.045 0.000 0.863 41 T HN 0.575 nan 8.240 nan 0.000 0.436 42 D N 0.625 121.171 120.400 0.243 0.000 2.144 42 D HA -0.046 4.595 4.640 0.001 0.000 0.199 42 D C 2.353 178.790 176.300 0.228 0.000 0.984 42 D CA 0.910 55.075 54.000 0.275 0.000 0.834 42 D CB -0.069 40.821 40.800 0.149 0.000 0.955 42 D HN 0.275 nan 8.370 nan 0.000 0.465 43 R N -0.530 120.044 120.500 0.124 0.000 2.115 43 R HA -0.060 4.280 4.340 0.001 0.000 0.230 43 R C 2.566 178.933 176.300 0.111 0.000 1.111 43 R CA 0.980 57.123 56.100 0.072 0.000 0.976 43 R CB -0.483 29.816 30.300 -0.003 0.000 0.870 43 R HN 0.298 nan 8.270 nan 0.000 0.445 44 c N -0.136 118.530 118.600 0.110 0.000 2.413 44 c HA -0.169 4.401 4.570 0.001 0.000 0.276 44 c C 2.920 177.032 174.090 0.036 0.000 1.236 44 c CA 0.381 56.711 56.329 0.002 0.000 1.735 44 c CB -0.860 41.596 42.510 -0.090 0.000 2.031 44 c HN 0.613 nan 8.230 nan 0.000 0.474 45 c N -0.186 118.545 118.600 0.219 0.000 2.440 45 c HA -0.101 4.470 4.570 0.001 0.000 0.278 45 c C 2.410 176.607 174.090 0.179 0.000 1.295 45 c CA 0.786 57.278 56.329 0.271 0.000 1.738 45 c CB -1.692 41.071 42.510 0.421 0.000 1.987 45 c HN 0.670 nan 8.230 nan 0.000 0.492 46 F N 1.806 121.730 119.950 -0.042 0.000 2.069 46 F HA -0.186 4.342 4.527 0.001 0.000 0.298 46 F C 2.253 177.929 175.800 -0.207 0.000 1.113 46 F CA 1.983 59.780 58.000 -0.339 0.000 1.214 46 F CB -0.455 38.194 39.000 -0.586 0.000 0.978 46 F HN 0.030 nan 8.300 nan 0.000 0.474 47 V N 0.232 120.148 119.914 0.002 0.000 2.427 47 V HA -0.322 3.799 4.120 0.001 0.000 0.248 47 V C 2.534 178.520 176.094 -0.181 0.000 1.051 47 V CA 2.258 64.506 62.300 -0.087 0.000 1.048 47 V CB -1.063 30.761 31.823 0.000 0.000 0.666 47 V HN 0.542 nan 8.190 nan 0.000 0.456 48 H N 0.096 119.008 119.070 -0.263 0.000 2.387 48 H HA -0.171 4.386 4.556 0.001 0.000 0.299 48 H C 2.072 177.115 175.328 -0.475 0.000 1.090 48 H CA 1.848 57.662 56.048 -0.390 0.000 1.332 48 H CB 0.124 29.662 29.762 -0.374 0.000 1.386 48 H HN 0.403 nan 8.280 nan 0.000 0.516 49 D N 0.139 120.324 120.400 -0.358 0.000 2.117 49 D HA -0.137 4.503 4.640 0.001 0.000 0.197 49 D C 2.522 178.613 176.300 -0.348 0.000 0.987 49 D CA 1.110 54.906 54.000 -0.341 0.000 0.829 49 D CB -0.726 39.942 40.800 -0.220 0.000 0.961 49 D HN 0.366 nan 8.370 nan 0.000 0.460 50 c N 0.155 118.494 118.600 -0.434 0.000 2.425 50 c HA -0.132 4.439 4.570 0.001 0.000 0.277 50 c C 3.037 176.991 174.090 -0.226 0.000 1.280 50 c CA 0.056 56.177 56.329 -0.346 0.000 1.744 50 c CB -0.982 41.305 42.510 -0.373 0.000 1.989 50 c HN 0.483 nan 8.230 nan 0.000 0.491 51 c N -0.198 118.250 118.600 -0.254 0.000 2.432 51 c HA -0.132 4.438 4.570 0.001 0.000 0.277 51 c C 2.660 176.699 174.090 -0.085 0.000 1.249 51 c CA 1.006 57.221 56.329 -0.189 0.000 1.725 51 c CB -1.452 40.909 42.510 -0.247 0.000 2.028 51 c HN 0.650 nan 8.230 nan 0.000 0.477 52 Y N 1.094 121.188 120.300 -0.342 0.000 2.242 52 Y HA 0.039 4.588 4.550 -0.001 0.000 0.291 52 Y C 2.708 178.490 175.900 -0.196 0.000 1.137 52 Y CA 1.299 59.228 58.100 -0.285 0.000 1.181 52 Y CB -1.537 36.733 38.460 -0.317 0.000 0.989 52 Y HN 0.427 nan 8.280 nan 0.000 0.527 53 G N -0.075 108.711 108.800 -0.024 0.000 2.470 53 G HA2 -0.241 3.719 3.960 0.001 0.000 0.220 53 G HA3 -0.241 3.719 3.960 0.001 0.000 0.220 53 G C 1.482 176.345 174.900 -0.062 0.000 1.121 53 G CA 0.711 45.776 45.100 -0.059 0.000 0.766 53 G HN 0.317 nan 8.290 nan 0.000 0.553 54 N N 0.248 118.909 118.700 -0.065 0.000 2.550 54 N HA 0.020 4.760 4.740 0.001 0.000 0.186 54 N C 0.681 176.157 175.510 -0.056 0.000 1.110 54 N CA 0.480 53.494 53.050 -0.060 0.000 0.912 54 N CB 0.116 38.565 38.487 -0.063 0.000 0.968 54 N HN 0.305 nan 8.380 nan 0.000 0.448 55 L N 0.935 122.121 121.223 -0.062 0.000 2.784 55 L HA 0.388 4.729 4.340 0.001 0.000 0.241 55 L C -2.378 174.445 176.870 -0.079 0.000 1.352 55 L CA -1.587 53.208 54.840 -0.074 0.000 0.911 55 L CB 1.108 43.108 42.059 -0.099 0.000 1.227 55 L HN -0.265 nan 8.230 nan 0.000 0.501 68 P HA -0.109 nan 4.420 nan 0.000 0.222 68 P C 1.107 178.306 177.300 -0.167 0.000 1.147 68 P CA 0.919 63.770 63.100 -0.415 0.000 0.790 68 P CB 0.568 31.500 31.700 -1.281 0.000 0.780 69 K N 0.287 120.632 120.400 -0.091 0.000 2.103 69 K HA -0.020 4.300 4.320 0.001 0.000 0.204 69 K C 2.111 178.733 176.600 0.037 0.000 1.052 69 K CA 1.868 58.176 56.287 0.036 0.000 0.945 69 K CB -0.321 32.211 32.500 0.054 0.000 0.722 69 K HN 0.307 nan 8.250 nan 0.000 0.443 70 S N -0.335 115.365 115.700 0.000 0.000 2.539 70 S HA 0.016 4.486 4.470 0.001 0.000 0.226 70 S C 0.514 175.108 174.600 -0.009 0.000 1.054 70 S CA -0.359 57.843 58.200 0.004 0.000 0.910 70 S CB 0.124 63.325 63.200 0.002 0.000 0.818 70 S HN 0.031 nan 8.310 nan 0.000 0.490 71 D N 2.738 123.127 120.400 -0.018 0.000 2.371 71 D HA 0.213 4.854 4.640 0.001 0.000 0.256 71 D C -0.288 176.005 176.300 -0.012 0.000 1.193 71 D CA 0.108 54.102 54.000 -0.009 0.000 0.881 71 D CB 0.564 41.360 40.800 -0.008 0.000 1.143 71 D HN 0.251 nan 8.370 nan 0.000 0.473 72 R N 3.174 123.651 120.500 -0.038 0.000 2.349 72 R HA 0.319 4.659 4.340 0.001 0.000 0.299 72 R C -0.481 175.790 176.300 -0.048 0.000 1.027 72 R CA -0.659 55.367 56.100 -0.124 0.000 0.958 72 R CB 0.896 31.140 30.300 -0.092 0.000 1.047 72 R HN 0.462 nan 8.270 nan 0.000 0.468 73 Y N -0.642 119.703 120.300 0.075 0.000 2.621 73 Y HA 0.597 5.149 4.550 0.004 0.000 0.334 73 Y C -0.572 175.405 175.900 0.128 0.000 1.074 73 Y CA -1.512 56.638 58.100 0.084 0.000 1.149 73 Y CB 0.979 39.486 38.460 0.079 0.000 1.302 73 Y HN 0.073 nan 8.280 nan 0.000 0.501 74 K N 1.645 122.256 120.400 0.351 0.000 2.207 74 K HA 0.423 4.743 4.320 0.001 0.000 0.255 74 K C -1.503 175.329 176.600 0.386 0.000 0.941 74 K CA -0.670 55.770 56.287 0.256 0.000 0.825 74 K CB 2.103 34.668 32.500 0.109 0.000 1.119 74 K HN 0.984 nan 8.250 nan 0.000 0.430 75 Y N -1.228 119.177 120.300 0.175 0.000 2.625 75 Y HA 0.601 5.153 4.550 0.003 0.000 0.338 75 Y C -0.929 175.023 175.900 0.087 0.000 1.123 75 Y CA -1.270 56.908 58.100 0.130 0.000 1.046 75 Y CB 1.441 39.997 38.460 0.159 0.000 1.299 75 Y HN 0.525 nan 8.280 nan 0.000 0.464 76 K N 0.854 121.332 120.400 0.131 0.000 2.433 76 K HA 0.706 5.026 4.320 0.001 0.000 0.252 76 K C -1.253 175.430 176.600 0.138 0.000 1.015 76 K CA -1.338 54.960 56.287 0.019 0.000 0.860 76 K CB 2.177 34.689 32.500 0.019 0.000 1.359 76 K HN 0.605 nan 8.250 nan 0.000 0.452 77 R N 1.045 121.591 120.500 0.076 0.000 2.387 77 R HA 0.371 4.711 4.340 0.001 0.000 0.314 77 R C -1.091 175.243 176.300 0.056 0.000 0.958 77 R CA -0.877 55.279 56.100 0.094 0.000 0.846 77 R CB 1.749 32.099 30.300 0.083 0.000 1.147 77 R HN 0.454 nan 8.270 nan 0.000 0.447 78 V N 4.031 123.978 119.914 0.055 0.000 2.275 78 V HA 0.129 4.249 4.120 0.001 0.000 0.272 78 V C -0.065 176.048 176.094 0.032 0.000 1.028 78 V CA -0.974 61.347 62.300 0.036 0.000 0.810 78 V CB 0.443 32.286 31.823 0.033 0.000 1.043 78 V HN 0.846 nan 8.190 nan 0.000 0.453 79 N N 4.703 123.419 118.700 0.027 0.000 2.637 79 N HA -0.227 4.513 4.740 0.001 0.000 0.287 79 N C 1.299 176.826 175.510 0.028 0.000 1.130 79 N CA 0.962 54.027 53.050 0.024 0.000 0.764 79 N CB -0.635 37.863 38.487 0.018 0.000 0.935 79 N HN 1.225 nan 8.380 nan 0.000 0.558 80 G N -0.615 108.206 108.800 0.036 0.000 2.609 80 G HA2 -0.348 3.612 3.960 0.001 0.000 0.235 80 G HA3 -0.348 3.612 3.960 0.001 0.000 0.235 80 G C 0.464 175.392 174.900 0.047 0.000 1.177 80 G CA 0.522 45.645 45.100 0.039 0.000 0.707 80 G HN 1.230 nan 8.290 nan 0.000 0.513 81 A N 0.646 123.491 122.820 0.041 0.000 2.477 81 A HA 0.601 4.922 4.320 0.001 0.000 0.246 81 A C 0.495 178.119 177.584 0.068 0.000 1.078 81 A CA 0.217 52.278 52.037 0.040 0.000 0.770 81 A CB 0.119 19.135 19.000 0.028 0.000 1.011 81 A HN 0.834 nan 8.150 nan 0.000 0.494 82 I N 2.567 123.172 120.570 0.058 0.000 2.352 82 I HA 0.244 4.414 4.170 0.001 0.000 0.290 82 I C -0.583 175.577 176.117 0.071 0.000 1.036 82 I CA -0.166 61.189 61.300 0.091 0.000 1.336 82 I CB 1.308 39.302 38.000 -0.011 0.000 1.407 82 I HN 0.264 nan 8.210 nan 0.000 0.497 83 V N 6.383 126.376 119.914 0.131 0.000 2.376 83 V HA 0.205 4.325 4.120 0.001 0.000 0.287 83 V C -0.092 176.080 176.094 0.129 0.000 1.015 83 V CA -0.696 61.659 62.300 0.090 0.000 0.834 83 V CB 1.332 33.198 31.823 0.072 0.000 1.001 83 V HN 0.813 nan 8.190 nan 0.000 0.428 84 c N 4.795 123.434 118.600 0.066 0.000 2.632 84 c HA 0.288 4.858 4.570 0.001 0.000 0.415 84 c C 0.909 175.046 174.090 0.078 0.000 1.332 84 c CA -0.411 55.961 56.329 0.072 0.000 1.874 84 c CB -0.834 41.649 42.510 -0.045 0.000 2.596 84 c HN 0.820 nan 8.230 nan 0.000 0.590 85 E N 1.358 121.628 120.200 0.116 0.000 2.250 85 E HA 0.296 4.646 4.350 0.001 0.000 0.269 85 E C -0.134 176.506 176.600 0.066 0.000 1.018 85 E CA -0.610 55.838 56.400 0.081 0.000 0.873 85 E CB 1.184 30.934 29.700 0.083 0.000 1.134 85 E HN 0.548 nan 8.360 nan 0.000 0.403 89 T N -0.789 113.781 114.554 0.028 0.000 2.788 89 T HA 0.467 4.817 4.350 0.001 0.000 0.287 89 T C 1.536 176.240 174.700 0.006 0.000 1.007 89 T CA 0.970 63.078 62.100 0.013 0.000 1.005 89 T CB 1.243 70.117 68.868 0.010 0.000 1.012 89 T HN 0.507 nan 8.240 nan 0.000 0.530 90 S N 0.012 115.709 115.700 -0.005 0.000 2.359 90 S HA -0.141 4.329 4.470 0.001 0.000 0.224 90 S C 2.283 176.870 174.600 -0.022 0.000 1.035 90 S CA 1.263 59.455 58.200 -0.015 0.000 1.018 90 S CB -0.900 62.289 63.200 -0.018 0.000 0.876 90 S HN 0.832 nan 8.310 nan 0.000 0.448 91 c N 1.562 120.149 118.600 -0.021 0.000 2.413 91 c HA -0.094 4.476 4.570 0.001 0.000 0.276 91 c C 2.662 176.740 174.090 -0.020 0.000 1.236 91 c CA 0.754 57.063 56.329 -0.033 0.000 1.735 91 c CB -1.305 41.184 42.510 -0.035 0.000 2.031 91 c HN 0.638 nan 8.230 nan 0.000 0.474 92 E N 0.709 120.919 120.200 0.017 0.000 2.085 92 E HA -0.185 4.166 4.350 0.001 0.000 0.194 92 E C 1.870 178.482 176.600 0.020 0.000 0.994 92 E CA 1.236 57.682 56.400 0.077 0.000 0.801 92 E CB -0.201 29.569 29.700 0.116 0.000 0.743 92 E HN 0.598 nan 8.360 nan 0.000 0.453 93 N N 0.742 119.437 118.700 -0.008 0.000 2.069 93 N HA -0.148 4.593 4.740 0.001 0.000 0.191 93 N C 1.729 177.180 175.510 -0.099 0.000 1.031 93 N CA 1.151 54.172 53.050 -0.048 0.000 0.852 93 N CB -0.225 38.244 38.487 -0.030 0.000 1.018 93 N HN 0.127 nan 8.380 nan 0.000 0.423 94 R N 0.346 120.797 120.500 -0.082 0.000 2.073 94 R HA 0.141 4.482 4.340 0.001 0.000 0.229 94 R C 2.331 178.560 176.300 -0.118 0.000 1.120 94 R CA 0.626 56.671 56.100 -0.091 0.000 0.967 94 R CB -0.260 29.998 30.300 -0.071 0.000 0.862 94 R HN 0.209 nan 8.270 nan 0.000 0.436 95 I N 0.087 120.586 120.570 -0.119 0.000 2.163 95 I HA -0.393 3.778 4.170 0.001 0.000 0.243 95 I C 2.719 178.665 176.117 -0.285 0.000 1.085 95 I CA 1.074 62.301 61.300 -0.121 0.000 1.347 95 I CB -0.395 37.574 38.000 -0.052 0.000 1.044 95 I HN 0.336 nan 8.210 nan 0.000 0.408 96 c N 1.207 119.469 118.600 -0.563 0.000 2.413 96 c HA -0.167 4.403 4.570 0.001 0.000 0.276 96 c C 2.834 176.628 174.090 -0.494 0.000 1.248 96 c CA 1.212 56.941 56.329 -1.001 0.000 1.742 96 c CB -0.981 40.995 42.510 -0.890 0.000 2.017 96 c HN 0.449 nan 8.230 nan 0.000 0.481 97 E N -0.191 119.834 120.200 -0.292 0.000 2.110 97 E HA -0.157 4.194 4.350 0.001 0.000 0.193 97 E C 2.274 178.770 176.600 -0.173 0.000 0.988 97 E CA 1.485 57.768 56.400 -0.196 0.000 0.804 97 E CB -0.662 28.957 29.700 -0.134 0.000 0.745 97 E HN 0.769 nan 8.360 nan 0.000 0.458 98 c N 1.257 119.764 118.600 -0.156 0.000 2.432 98 c HA -0.117 4.453 4.570 0.001 0.000 0.277 98 c C 2.280 176.301 174.090 -0.115 0.000 1.249 98 c CA 0.628 56.883 56.329 -0.124 0.000 1.725 98 c CB -0.735 41.715 42.510 -0.099 0.000 2.028 98 c HN 0.386 nan 8.230 nan 0.000 0.477 99 D N 0.610 120.896 120.400 -0.189 0.000 2.117 99 D HA -0.122 4.518 4.640 0.001 0.000 0.198 99 D C 2.141 178.352 176.300 -0.147 0.000 0.982 99 D CA 1.032 54.853 54.000 -0.298 0.000 0.828 99 D CB -0.508 40.161 40.800 -0.219 0.000 0.967 99 D HN 0.527 nan 8.370 nan 0.000 0.464 100 K N 0.823 121.102 120.400 -0.201 0.000 2.044 100 K HA -0.182 4.138 4.320 0.001 0.000 0.210 100 K C 1.996 178.510 176.600 -0.144 0.000 1.049 100 K CA 1.604 57.783 56.287 -0.179 0.000 0.927 100 K CB -0.125 32.256 32.500 -0.198 0.000 0.713 100 K HN 0.045 nan 8.250 nan 0.000 0.443 101 A N 0.960 123.691 122.820 -0.148 0.000 1.902 101 A HA -0.106 4.214 4.320 0.001 0.000 0.217 101 A C 2.357 179.812 177.584 -0.215 0.000 1.181 101 A CA 1.976 53.925 52.037 -0.147 0.000 0.623 101 A CB -0.854 18.070 19.000 -0.127 0.000 0.818 101 A HN 0.541 nan 8.150 nan 0.000 0.443 102 A N -0.245 122.413 122.820 -0.270 0.000 1.898 102 A HA 0.191 4.511 4.320 0.001 0.000 0.216 102 A C 2.501 179.665 177.584 -0.700 0.000 1.181 102 A CA 2.018 53.726 52.037 -0.549 0.000 0.620 102 A CB -0.980 17.651 19.000 -0.616 0.000 0.819 102 A HN 1.042 nan 8.150 nan 0.000 0.442 103 A N -0.058 122.590 122.820 -0.287 0.000 1.902 103 A HA -0.072 4.249 4.320 0.001 0.000 0.217 103 A C 2.114 179.623 177.584 -0.124 0.000 1.181 103 A CA 1.497 53.445 52.037 -0.149 0.000 0.623 103 A CB -0.598 18.387 19.000 -0.026 0.000 0.818 103 A HN 0.489 nan 8.150 nan 0.000 0.443 104 I N -0.968 119.525 120.570 -0.128 0.000 2.226 104 I HA -0.306 3.865 4.170 0.001 0.000 0.245 104 I C 2.686 178.750 176.117 -0.089 0.000 1.100 104 I CA 1.269 62.520 61.300 -0.083 0.000 1.374 104 I CB -0.391 37.562 38.000 -0.078 0.000 1.057 104 I HN 0.548 nan 8.210 nan 0.000 0.413 105 c N 0.744 119.237 118.600 -0.178 0.000 2.429 105 c HA -0.204 4.366 4.570 0.001 0.000 0.277 105 c C 2.793 176.858 174.090 -0.043 0.000 1.262 105 c CA 0.672 56.911 56.329 -0.151 0.000 1.733 105 c CB -1.072 41.289 42.510 -0.248 0.000 2.010 105 c HN 0.419 nan 8.230 nan 0.000 0.483 106 F N 1.329 121.220 119.950 -0.099 0.000 2.134 106 F HA -0.001 4.525 4.527 -0.001 0.000 0.299 106 F C 2.520 178.304 175.800 -0.028 0.000 1.097 106 F CA 1.780 59.714 58.000 -0.109 0.000 1.264 106 F CB -1.261 37.514 39.000 -0.375 0.000 1.001 106 F HN 0.167 nan 8.300 nan 0.000 0.479 107 R N 0.796 121.379 120.500 0.139 0.000 2.081 107 R HA -0.193 4.148 4.340 0.001 0.000 0.235 107 R C 2.107 178.452 176.300 0.075 0.000 1.131 107 R CA 1.665 57.816 56.100 0.085 0.000 0.960 107 R CB -0.778 29.548 30.300 0.044 0.000 0.856 107 R HN 0.384 nan 8.270 nan 0.000 0.436 108 Q N -0.591 119.245 119.800 0.060 0.000 2.364 108 Q HA -0.017 4.324 4.340 0.001 0.000 0.207 108 Q C 0.294 176.337 176.000 0.072 0.000 0.970 108 Q CA 1.253 57.086 55.803 0.049 0.000 0.888 108 Q CB 0.230 28.982 28.738 0.023 0.000 0.951 108 Q HN 0.360 nan 8.270 nan 0.000 0.469 109 N N -0.515 118.253 118.700 0.113 0.000 2.235 109 N HA 0.103 4.844 4.740 0.001 0.000 0.231 109 N C 0.778 176.393 175.510 0.175 0.000 1.177 109 N CA -0.008 53.124 53.050 0.137 0.000 0.874 109 N CB 0.577 39.156 38.487 0.152 0.000 1.097 109 N HN 0.262 nan 8.380 nan 0.000 0.518 110 L N 1.170 122.485 121.223 0.154 0.000 2.127 110 L HA -0.199 4.142 4.340 0.001 0.000 0.211 110 L C 2.000 178.953 176.870 0.138 0.000 1.089 110 L CA 1.361 56.287 54.840 0.142 0.000 0.757 110 L CB -0.403 41.699 42.059 0.072 0.000 0.899 110 L HN 0.371 nan 8.230 nan 0.000 0.434 111 N N -1.159 117.607 118.700 0.109 0.000 2.443 111 N HA -0.174 4.567 4.740 0.001 0.000 0.184 111 N C 1.160 176.738 175.510 0.113 0.000 1.037 111 N CA 1.424 54.529 53.050 0.093 0.000 0.896 111 N CB -0.156 38.371 38.487 0.067 0.000 0.959 111 N HN 0.316 nan 8.380 nan 0.000 0.442 112 T N -4.781 109.862 114.554 0.147 0.000 3.084 112 T HA 0.063 4.413 4.350 0.001 0.000 0.270 112 T C 0.001 174.828 174.700 0.213 0.000 1.008 112 T CA -0.753 61.438 62.100 0.152 0.000 0.900 112 T CB -0.631 68.312 68.868 0.125 0.000 1.084 112 T HN 0.267 nan 8.240 nan 0.000 0.538 113 Y N 2.896 123.264 120.300 0.113 0.000 2.712 113 Y HA 0.408 4.959 4.550 0.002 0.000 0.333 113 Y C -0.368 175.639 175.900 0.177 0.000 1.225 113 Y CA 0.007 58.191 58.100 0.140 0.000 1.499 113 Y CB 0.414 38.883 38.460 0.015 0.000 1.288 113 Y HN 0.131 nan 8.280 nan 0.000 0.575 114 S N 6.469 122.143 115.700 -0.044 0.000 2.605 114 S HA 0.261 4.732 4.470 0.001 0.000 0.308 114 S C 0.432 174.939 174.600 -0.155 0.000 1.113 114 S CA -1.044 57.136 58.200 -0.033 0.000 1.049 114 S CB 1.644 64.780 63.200 -0.106 0.000 1.001 114 S HN 0.757 nan 8.310 nan 0.000 0.480 115 K N 2.063 122.465 120.400 0.003 0.000 2.360 115 K HA -0.142 4.178 4.320 0.001 0.000 0.201 115 K C 1.939 178.465 176.600 -0.124 0.000 1.046 115 K CA 0.940 57.242 56.287 0.025 0.000 0.945 115 K CB -0.078 32.470 32.500 0.080 0.000 0.750 115 K HN 0.615 nan 8.250 nan 0.000 0.464 116 K N -0.132 120.112 120.400 -0.260 0.000 2.360 116 K HA -0.148 4.172 4.320 0.001 0.000 0.201 116 K C 0.707 177.085 176.600 -0.371 0.000 1.046 116 K CA 1.257 57.346 56.287 -0.331 0.000 0.945 116 K CB -0.048 32.188 32.500 -0.441 0.000 0.750 116 K HN 0.114 nan 8.250 nan 0.000 0.464 117 Y N 1.096 121.174 120.300 -0.370 0.000 2.457 117 Y HA 0.318 4.868 4.550 -0.000 0.000 0.263 117 Y C 0.619 176.199 175.900 -0.533 0.000 1.164 117 Y CA -0.539 57.197 58.100 -0.607 0.000 1.274 117 Y CB -0.050 37.659 38.460 -1.251 0.000 1.097 117 Y HN -0.047 nan 8.280 nan 0.000 0.523 118 M N 0.497 119.997 119.600 -0.165 0.000 2.228 118 M HA 0.089 4.569 4.480 0.001 0.000 0.351 118 M C 0.501 176.826 176.300 0.041 0.000 1.233 118 M CA 0.374 55.673 55.300 -0.000 0.000 1.129 118 M CB 0.430 33.065 32.600 0.058 0.000 1.604 118 M HN 0.181 nan 8.290 nan 0.000 0.457 119 L N 1.977 123.242 121.223 0.070 0.000 3.717 119 L HA -0.276 4.064 4.340 0.001 0.000 0.414 119 L C -0.556 176.364 176.870 0.082 0.000 1.228 119 L CA -0.032 54.843 54.840 0.058 0.000 0.918 119 L CB -2.111 39.962 42.059 0.024 0.000 1.865 119 L HN 0.633 nan 8.230 nan 0.000 0.922 120 Y N 3.529 123.812 120.300 -0.028 0.000 2.620 120 Y HA 0.251 4.801 4.550 0.000 0.000 0.330 120 Y C -1.165 174.732 175.900 -0.005 0.000 1.186 120 Y CA -1.699 56.385 58.100 -0.026 0.000 1.467 120 Y CB 0.627 39.057 38.460 -0.049 0.000 1.262 120 Y HN 0.006 nan 8.280 nan 0.000 0.550 121 P HA 0.063 nan 4.420 nan 0.000 0.276 121 P C -0.670 176.549 177.300 -0.135 0.000 1.230 121 P CA -0.261 62.749 63.100 -0.150 0.000 0.776 121 P CB 0.991 32.676 31.700 -0.024 0.000 0.888 125 L N 1.294 122.038 121.223 -0.799 0.000 2.612 125 L HA 0.275 4.615 4.340 0.001 0.000 0.230 125 L C -0.276 176.517 176.870 -0.128 0.000 1.140 125 L CA 0.216 54.685 54.840 -0.618 0.000 0.896 125 L CB 0.044 41.637 42.059 -0.778 0.000 1.065 125 L HN 0.316 nan 8.230 nan 0.000 0.447 126 c N 1.169 119.730 118.600 -0.064 0.000 2.362 126 c HA 0.423 4.993 4.570 0.001 0.000 0.309 126 c C 0.073 174.168 174.090 0.009 0.000 1.110 126 c CA -0.990 55.343 56.329 0.007 0.000 1.485 126 c CB -0.169 42.342 42.510 0.002 0.000 1.949 126 c HN 0.306 nan 8.230 nan 0.000 0.419 127 K N 1.688 122.100 120.400 0.021 0.000 2.422 127 K HA 0.851 5.171 4.320 0.001 0.000 0.251 127 K C -0.097 176.533 176.600 0.050 0.000 0.933 127 K CA -0.269 56.040 56.287 0.037 0.000 0.798 127 K CB 1.844 34.363 32.500 0.033 0.000 1.238 127 K HN 0.955 nan 8.250 nan 0.000 0.428 128 G N 1.462 110.297 108.800 0.059 0.000 2.785 128 G HA2 -0.147 3.814 3.960 0.001 0.000 0.686 128 G HA3 -0.147 3.814 3.960 0.001 0.000 0.686 128 G C -1.313 173.646 174.900 0.098 0.000 1.155 128 G CA -0.993 44.146 45.100 0.065 0.000 0.760 128 G HN 0.537 nan 8.290 nan 0.000 0.624 129 E N -0.341 119.916 120.200 0.095 0.000 2.249 129 E HA 0.631 4.982 4.350 0.001 0.000 0.280 129 E C 0.163 176.838 176.600 0.125 0.000 1.016 129 E CA -0.554 55.925 56.400 0.132 0.000 0.830 129 E CB 1.930 31.692 29.700 0.102 0.000 1.081 129 E HN 0.538 nan 8.360 nan 0.000 0.395 130 L N 3.206 124.541 121.223 0.187 0.000 2.333 130 L HA 0.398 4.738 4.340 0.001 0.000 0.280 130 L C -0.437 176.576 176.870 0.239 0.000 1.004 130 L CA -0.547 54.365 54.840 0.120 0.000 0.820 130 L CB 0.879 42.903 42.059 -0.058 0.000 1.247 130 L HN 0.433 nan 8.230 nan 0.000 0.416 133 c N 0.000 118.686 118.600 0.144 0.000 2.653 133 c HA 0.000 4.570 4.570 0.001 0.000 0.325 133 c CA 0.000 56.380 56.329 0.086 0.000 1.963 133 c CB 0.000 42.460 42.510 -0.084 0.000 2.134 133 c HN 0.000 nan 8.230 nan 0.000 0.568