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 2oe3_1_B DATA FIRST_RESID 1 DATA SEQUENCE YTSITKLTNL TEFRNLIKQN DKLVIDFYAT WCGPCKMMQP HLTKLIQAYP DATA SEQUENCE DVRFVKCDVD ESPDIAKECE VTAMPTFVLG KDGQLIGKII GANPTALEKG DATA SEQUENCE IKDL 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 Y HA 0.000 nan 4.550 nan 0.000 0.201 1 Y C 0.000 175.872 175.900 -0.047 0.000 1.272 1 Y CA 0.000 58.069 58.100 -0.051 0.000 1.940 1 Y CB 0.000 38.426 38.460 -0.056 0.000 1.050 2 T N -0.936 113.598 114.554 -0.034 0.000 3.072 2 T HA -0.041 4.310 4.350 0.002 0.000 0.266 2 T C 1.591 176.224 174.700 -0.112 0.000 1.127 2 T CA 1.115 63.163 62.100 -0.087 0.000 1.107 2 T CB -0.246 68.626 68.868 0.006 0.000 0.910 2 T HN 0.429 nan 8.240 nan 0.000 0.513 3 S N 1.573 117.212 115.700 -0.102 0.000 2.503 3 S HA 0.224 4.695 4.470 0.002 0.000 0.217 3 S C 0.933 175.480 174.600 -0.088 0.000 0.999 3 S CA -0.791 57.365 58.200 -0.074 0.000 0.914 3 S CB -0.814 62.361 63.200 -0.042 0.000 0.782 3 S HN 0.785 nan 8.310 nan 0.000 0.520 4 I N 1.246 121.729 120.570 -0.143 0.000 2.720 4 I HA 0.359 4.530 4.170 0.002 0.000 0.287 4 I C -0.250 175.805 176.117 -0.103 0.000 1.090 4 I CA -0.592 60.645 61.300 -0.105 0.000 1.384 4 I CB 0.326 38.274 38.000 -0.086 0.000 1.420 4 I HN -0.155 nan 8.210 nan 0.000 0.575 5 T N 4.822 119.350 114.554 -0.043 0.000 2.934 5 T HA 0.041 4.392 4.350 0.002 0.000 0.306 5 T C 0.045 174.725 174.700 -0.034 0.000 1.042 5 T CA -0.041 62.042 62.100 -0.028 0.000 1.145 5 T CB 0.220 69.087 68.868 -0.003 0.000 0.982 5 T HN 0.582 nan 8.240 nan 0.000 0.544 6 K N 3.681 124.068 120.400 -0.022 0.000 2.235 6 K HA 0.378 4.699 4.320 0.002 0.000 0.266 6 K C -0.483 176.120 176.600 0.005 0.000 0.980 6 K CA -0.677 55.610 56.287 -0.000 0.000 0.849 6 K CB 0.527 33.039 32.500 0.019 0.000 1.098 6 K HN 0.519 nan 8.250 nan 0.000 0.445 7 L N 4.255 125.478 121.223 0.000 0.000 2.367 7 L HA 0.153 4.494 4.340 0.002 0.000 0.275 7 L C 1.330 178.203 176.870 0.004 0.000 1.129 7 L CA -0.187 54.662 54.840 0.016 0.000 0.839 7 L CB 1.031 43.110 42.059 0.033 0.000 1.133 7 L HN 0.886 nan 8.230 nan 0.000 0.453 8 T N -1.953 112.611 114.554 0.015 0.000 2.975 8 T HA 0.176 4.527 4.350 0.002 0.000 0.261 8 T C 0.230 174.934 174.700 0.008 0.000 0.984 8 T CA -0.243 61.858 62.100 0.002 0.000 0.911 8 T CB 0.006 68.874 68.868 -0.000 0.000 1.127 8 T HN 0.687 nan 8.240 nan 0.000 0.514 9 N N -0.323 118.397 118.700 0.032 0.000 2.610 9 N HA 0.474 5.215 4.740 0.002 0.000 0.264 9 N C 0.360 175.922 175.510 0.087 0.000 1.348 9 N CA -1.069 52.004 53.050 0.037 0.000 0.819 9 N CB 0.760 39.265 38.487 0.030 0.000 1.521 9 N HN -0.090 nan 8.380 nan 0.000 0.497 10 L N -0.541 120.730 121.223 0.080 0.000 2.129 10 L HA -0.172 4.169 4.340 0.002 0.000 0.212 10 L C 1.667 178.663 176.870 0.209 0.000 1.087 10 L CA 1.672 56.609 54.840 0.161 0.000 0.757 10 L CB -0.642 41.478 42.059 0.101 0.000 0.896 10 L HN 0.742 nan 8.230 nan 0.000 0.434 11 T N -0.950 113.674 114.554 0.117 0.000 2.701 11 T HA -0.187 4.164 4.350 0.002 0.000 0.263 11 T C 1.716 176.461 174.700 0.075 0.000 1.040 11 T CA 1.380 63.529 62.100 0.082 0.000 1.147 11 T CB -0.160 68.736 68.868 0.048 0.000 0.865 11 T HN 0.391 nan 8.240 nan 0.000 0.426 12 E N 0.333 120.581 120.200 0.081 0.000 2.097 12 E HA -0.154 4.197 4.350 0.002 0.000 0.196 12 E C 1.861 178.517 176.600 0.093 0.000 1.000 12 E CA 1.223 57.664 56.400 0.069 0.000 0.804 12 E CB -0.317 29.423 29.700 0.067 0.000 0.740 12 E HN 0.479 nan 8.360 nan 0.000 0.454 13 F N 1.775 121.727 119.950 0.003 0.000 2.046 13 F HA -0.204 4.324 4.527 0.002 0.000 0.297 13 F C 2.263 178.070 175.800 0.013 0.000 1.123 13 F CA 1.715 59.721 58.000 0.011 0.000 1.199 13 F CB -0.153 38.865 39.000 0.030 0.000 0.972 13 F HN -0.224 nan 8.300 nan 0.000 0.474 14 R N 0.407 120.815 120.500 -0.153 0.000 2.091 14 R HA -0.180 4.161 4.340 0.002 0.000 0.238 14 R C 2.082 178.276 176.300 -0.176 0.000 1.136 14 R CA 1.912 57.867 56.100 -0.242 0.000 0.959 14 R CB -0.791 29.491 30.300 -0.029 0.000 0.856 14 R HN 0.511 nan 8.270 nan 0.000 0.437 15 N N 0.529 119.177 118.700 -0.087 0.000 2.069 15 N HA -0.206 4.535 4.740 0.002 0.000 0.191 15 N C 1.821 177.276 175.510 -0.091 0.000 1.031 15 N CA 1.053 54.064 53.050 -0.066 0.000 0.852 15 N CB -0.148 38.323 38.487 -0.027 0.000 1.018 15 N HN 0.073 nan 8.380 nan 0.000 0.423 16 L N 1.389 122.549 121.223 -0.105 0.000 2.042 16 L HA -0.127 4.214 4.340 0.002 0.000 0.210 16 L C 1.858 178.640 176.870 -0.146 0.000 1.076 16 L CA 1.514 56.291 54.840 -0.104 0.000 0.749 16 L CB -0.312 41.697 42.059 -0.082 0.000 0.893 16 L HN 0.196 nan 8.230 nan 0.000 0.432 17 I N -0.022 120.398 120.570 -0.250 0.000 2.315 17 I HA -0.282 3.889 4.170 0.002 0.000 0.248 17 I C 2.478 178.507 176.117 -0.147 0.000 1.117 17 I CA 1.756 62.915 61.300 -0.236 0.000 1.404 17 I CB -0.455 37.322 38.000 -0.371 0.000 1.071 17 I HN 0.400 nan 8.210 nan 0.000 0.419 18 K N 0.749 121.071 120.400 -0.130 0.000 2.296 18 K HA -0.096 4.225 4.320 0.002 0.000 0.200 18 K C 1.686 178.250 176.600 -0.060 0.000 1.048 18 K CA 0.960 57.197 56.287 -0.083 0.000 0.966 18 K CB -0.101 32.357 32.500 -0.070 0.000 0.754 18 K HN 0.333 nan 8.250 nan 0.000 0.466 19 Q N 0.286 120.050 119.800 -0.061 0.000 2.356 19 Q HA 0.190 4.531 4.340 0.002 0.000 0.205 19 Q C -0.492 175.487 176.000 -0.036 0.000 0.901 19 Q CA 0.001 55.779 55.803 -0.041 0.000 0.938 19 Q CB 0.647 29.365 28.738 -0.034 0.000 1.081 19 Q HN 0.273 nan 8.270 nan 0.000 0.517 20 N N 0.404 119.076 118.700 -0.046 0.000 2.410 20 N HA 0.018 4.759 4.740 0.002 0.000 0.287 20 N C -0.611 174.872 175.510 -0.044 0.000 1.044 20 N CA -0.056 52.970 53.050 -0.040 0.000 0.881 20 N CB 1.920 40.381 38.487 -0.044 0.000 1.405 20 N HN 0.000 nan 8.380 nan 0.000 0.490 21 D N 1.997 122.377 120.400 -0.032 0.000 2.144 21 D HA -0.052 4.589 4.640 0.002 0.000 0.200 21 D C -0.463 175.812 176.300 -0.041 0.000 0.978 21 D CA 1.661 55.642 54.000 -0.031 0.000 0.833 21 D CB 0.486 41.275 40.800 -0.019 0.000 0.961 21 D HN 0.357 nan 8.370 nan 0.000 0.470 22 K N -0.366 120.005 120.400 -0.049 0.000 2.471 22 K HA 0.515 4.836 4.320 0.002 0.000 0.252 22 K C -1.520 175.012 176.600 -0.113 0.000 0.938 22 K CA -0.923 55.319 56.287 -0.075 0.000 0.796 22 K CB 2.737 35.199 32.500 -0.065 0.000 1.161 22 K HN -0.011 nan 8.250 nan 0.000 0.425 23 L N 2.176 123.313 121.223 -0.143 0.000 2.455 23 L HA 0.549 4.890 4.340 0.002 0.000 0.264 23 L C -1.816 174.930 176.870 -0.207 0.000 0.968 23 L CA -0.696 54.046 54.840 -0.163 0.000 0.827 23 L CB 2.292 44.294 42.059 -0.094 0.000 1.317 23 L HN 0.398 nan 8.230 nan 0.000 0.407 24 V N 5.720 125.457 119.914 -0.295 0.000 2.487 24 V HA 0.540 4.661 4.120 0.002 0.000 0.298 24 V C -0.311 175.777 176.094 -0.011 0.000 1.028 24 V CA -0.367 61.815 62.300 -0.196 0.000 0.860 24 V CB 1.769 33.331 31.823 -0.435 0.000 0.991 24 V HN 0.606 nan 8.190 nan 0.000 0.427 25 I N 3.525 124.148 120.570 0.089 0.000 2.355 25 I HA 0.357 4.528 4.170 0.002 0.000 0.288 25 I C -0.530 175.636 176.117 0.082 0.000 0.999 25 I CA -0.428 60.884 61.300 0.021 0.000 1.163 25 I CB 1.665 39.609 38.000 -0.094 0.000 1.316 25 I HN 0.527 nan 8.210 nan 0.000 0.454 26 D N 7.158 127.625 120.400 0.112 0.000 2.365 26 D HA 0.197 4.838 4.640 0.002 0.000 0.237 26 D C -0.945 175.345 176.300 -0.018 0.000 1.190 26 D CA -0.059 54.017 54.000 0.127 0.000 0.867 26 D CB 0.329 41.369 40.800 0.400 0.000 1.050 26 D HN 0.111 nan 8.370 nan 0.000 0.491 27 F N 4.747 124.659 119.950 -0.062 0.000 2.404 27 F HA 0.285 4.813 4.527 0.002 0.000 0.358 27 F C 0.129 175.919 175.800 -0.018 0.000 1.120 27 F CA -0.549 57.428 58.000 -0.039 0.000 1.144 27 F CB 0.369 39.303 39.000 -0.109 0.000 1.133 27 F HN 0.288 nan 8.300 nan 0.000 0.495 28 Y N 1.348 121.684 120.300 0.060 0.000 2.705 28 Y HA 0.942 5.493 4.550 0.001 0.000 0.332 28 Y C -1.266 174.658 175.900 0.040 0.000 1.157 28 Y CA -1.892 56.229 58.100 0.034 0.000 1.091 28 Y CB 1.134 39.636 38.460 0.070 0.000 1.301 28 Y HN 0.521 nan 8.280 nan 0.000 0.488 29 A N 0.381 123.238 122.820 0.062 0.000 2.454 29 A HA 0.656 4.977 4.320 0.002 0.000 0.302 29 A C -0.875 176.812 177.584 0.172 0.000 1.079 29 A CA -0.929 51.073 52.037 -0.060 0.000 0.731 29 A CB 0.967 19.945 19.000 -0.038 0.000 1.299 29 A HN 0.761 nan 8.150 nan 0.000 0.413 30 T N 2.033 116.603 114.554 0.027 0.000 2.928 30 T HA 0.248 4.599 4.350 0.002 0.000 0.305 30 T C 0.141 174.869 174.700 0.047 0.000 1.035 30 T CA 1.167 63.265 62.100 -0.002 0.000 1.145 30 T CB -0.276 68.410 68.868 -0.304 0.000 0.963 30 T HN 0.911 nan 8.240 nan 0.000 0.545 31 W N -0.489 120.872 121.300 0.102 0.000 1.619 31 W HA -0.223 4.438 4.660 0.002 0.000 0.250 31 W C 0.864 177.417 176.519 0.057 0.000 1.014 31 W CA -0.741 56.642 57.345 0.063 0.000 0.427 31 W CB -2.283 27.205 29.460 0.046 0.000 2.027 31 W HN 0.780 nan 8.180 nan 0.000 1.216 32 C N 2.154 121.610 119.300 0.261 0.000 2.555 32 C HA 0.589 5.050 4.460 0.002 0.000 0.385 32 C C 2.083 177.152 174.990 0.132 0.000 1.296 32 C CA 0.827 59.949 59.018 0.174 0.000 1.757 32 C CB -0.013 27.821 27.740 0.156 0.000 2.445 32 C HN 0.495 nan 8.230 nan 0.000 0.571 33 G N 6.755 115.616 108.800 0.102 0.000 2.453 33 G HA2 -0.078 3.883 3.960 0.002 0.000 0.215 33 G HA3 -0.078 3.883 3.960 0.002 0.000 0.215 33 G C -0.638 174.301 174.900 0.064 0.000 1.201 33 G CA 1.080 46.223 45.100 0.072 0.000 0.784 33 G HN 0.652 nan 8.290 nan 0.000 0.545 34 P HA -0.037 nan 4.420 nan 0.000 0.216 34 P C 1.915 179.269 177.300 0.090 0.000 1.150 34 P CA 1.035 64.179 63.100 0.074 0.000 0.837 34 P CB -0.175 31.569 31.700 0.073 0.000 0.786 35 C N -0.051 119.304 119.300 0.091 0.000 2.413 35 C HA -0.155 4.306 4.460 0.002 0.000 0.277 35 C C 2.632 177.625 174.990 0.005 0.000 1.228 35 C CA 0.948 60.019 59.018 0.089 0.000 1.731 35 C CB -1.495 26.325 27.740 0.133 0.000 2.042 35 C HN 0.286 nan 8.230 nan 0.000 0.468 36 K N 0.247 120.642 120.400 -0.008 0.000 2.063 36 K HA -0.205 4.116 4.320 0.002 0.000 0.208 36 K C 2.077 178.645 176.600 -0.053 0.000 1.048 36 K CA 1.656 57.899 56.287 -0.074 0.000 0.928 36 K CB -0.299 32.194 32.500 -0.013 0.000 0.713 36 K HN 0.368 nan 8.250 nan 0.000 0.442 37 M N 0.248 119.859 119.600 0.018 0.000 2.144 37 M HA -0.164 4.317 4.480 0.002 0.000 0.260 37 M C 1.621 177.995 176.300 0.124 0.000 1.067 37 M CA 1.459 56.797 55.300 0.062 0.000 1.095 37 M CB 0.058 32.705 32.600 0.078 0.000 1.365 37 M HN 0.156 nan 8.290 nan 0.000 0.406 38 M N -0.671 118.996 119.600 0.111 0.000 2.492 38 M HA -0.076 4.405 4.480 0.002 0.000 0.262 38 M C 1.835 178.188 176.300 0.088 0.000 1.090 38 M CA 1.160 56.562 55.300 0.170 0.000 1.110 38 M CB -1.082 31.687 32.600 0.282 0.000 1.407 38 M HN 0.413 nan 8.290 nan 0.000 0.470 39 Q N 0.754 120.484 119.800 -0.116 0.000 2.014 39 Q HA -0.176 4.165 4.340 0.002 0.000 0.207 39 Q C -0.568 175.391 176.000 -0.070 0.000 0.993 39 Q CA 1.778 57.414 55.803 -0.278 0.000 0.850 39 Q CB -1.414 26.962 28.738 -0.604 0.000 0.916 39 Q HN 0.383 nan 8.270 nan 0.000 0.417 40 P HA -0.166 nan 4.420 nan 0.000 0.220 40 P C 0.383 177.599 177.300 -0.140 0.000 1.148 40 P CA 1.542 64.576 63.100 -0.110 0.000 0.803 40 P CB -0.036 31.567 31.700 -0.162 0.000 0.782 41 H N -0.859 118.184 119.070 -0.045 0.000 2.357 41 H HA -0.048 4.509 4.556 0.002 0.000 0.301 41 H C 2.008 177.298 175.328 -0.063 0.000 1.082 41 H CA 1.006 57.025 56.048 -0.049 0.000 1.342 41 H CB -0.761 28.966 29.762 -0.058 0.000 1.389 41 H HN -0.022 nan 8.280 nan 0.000 0.511 42 L N 0.111 121.375 121.223 0.069 0.000 2.046 42 L HA -0.172 4.169 4.340 0.002 0.000 0.208 42 L C 2.209 178.999 176.870 -0.135 0.000 1.077 42 L CA 1.702 56.539 54.840 -0.003 0.000 0.747 42 L CB -0.691 41.461 42.059 0.155 0.000 0.896 42 L HN 0.249 nan 8.230 nan 0.000 0.432 43 T N -0.559 113.963 114.554 -0.054 0.000 2.635 43 T HA -0.263 4.088 4.350 0.002 0.000 0.267 43 T C 1.892 176.515 174.700 -0.127 0.000 1.040 43 T CA 1.877 63.926 62.100 -0.085 0.000 1.156 43 T CB -0.156 68.691 68.868 -0.036 0.000 0.863 43 T HN 0.333 nan 8.240 nan 0.000 0.430 44 K N 0.537 120.880 120.400 -0.096 0.000 2.057 44 K HA 0.042 4.363 4.320 0.002 0.000 0.207 44 K C 2.297 178.853 176.600 -0.073 0.000 1.049 44 K CA 0.986 57.225 56.287 -0.079 0.000 0.931 44 K CB -0.343 32.123 32.500 -0.056 0.000 0.714 44 K HN 0.284 nan 8.250 nan 0.000 0.440 45 L N 0.807 121.988 121.223 -0.070 0.000 2.093 45 L HA -0.169 4.172 4.340 0.002 0.000 0.208 45 L C 2.317 179.072 176.870 -0.192 0.000 1.085 45 L CA 0.981 55.841 54.840 0.033 0.000 0.755 45 L CB -0.387 41.736 42.059 0.107 0.000 0.904 45 L HN 0.148 nan 8.230 nan 0.000 0.435 46 I N -0.339 119.831 120.570 -0.666 0.000 2.151 46 I HA -0.390 3.781 4.170 0.002 0.000 0.243 46 I C 2.778 178.788 176.117 -0.179 0.000 1.080 46 I CA 1.703 62.600 61.300 -0.672 0.000 1.339 46 I CB -0.241 37.428 38.000 -0.550 0.000 1.039 46 I HN 0.387 nan 8.210 nan 0.000 0.409 47 Q N 0.684 120.397 119.800 -0.145 0.000 2.119 47 Q HA -0.183 4.159 4.340 0.002 0.000 0.201 47 Q C 2.193 178.133 176.000 -0.100 0.000 0.972 47 Q CA 1.637 57.386 55.803 -0.090 0.000 0.847 47 Q CB -0.068 28.619 28.738 -0.086 0.000 0.903 47 Q HN 0.548 nan 8.270 nan 0.000 0.433 48 A N -0.523 122.212 122.820 -0.142 0.000 2.016 48 A HA -0.050 4.272 4.320 0.002 0.000 0.217 48 A C 0.044 177.289 177.584 -0.564 0.000 1.162 48 A CA 0.575 52.405 52.037 -0.346 0.000 0.662 48 A CB -0.006 18.748 19.000 -0.409 0.000 0.812 48 A HN 0.476 nan 8.150 nan 0.000 0.450 49 Y N -0.498 119.856 120.300 0.089 0.000 2.562 49 Y HA 0.272 4.823 4.550 0.002 0.000 0.363 49 Y C -1.733 174.277 175.900 0.182 0.000 0.991 49 Y CA -1.959 56.235 58.100 0.158 0.000 1.121 49 Y CB 0.979 39.592 38.460 0.255 0.000 1.159 49 Y HN 0.217 nan 8.280 nan 0.000 0.651 50 P HA -0.119 nan 4.420 nan 0.000 0.225 50 P C 0.347 177.732 177.300 0.143 0.000 1.148 50 P CA 1.307 64.487 63.100 0.134 0.000 0.779 50 P CB 0.562 32.297 31.700 0.058 0.000 0.780 51 D N -0.452 120.036 120.400 0.146 0.000 2.349 51 D HA 0.040 4.681 4.640 0.002 0.000 0.224 51 D C 0.476 176.835 176.300 0.098 0.000 1.029 51 D CA 0.360 54.424 54.000 0.106 0.000 0.879 51 D CB 0.141 40.993 40.800 0.088 0.000 0.906 51 D HN 0.079 nan 8.370 nan 0.000 0.528 52 V N 1.066 121.072 119.914 0.153 0.000 2.427 52 V HA 0.285 4.406 4.120 0.002 0.000 0.286 52 V C 0.289 176.421 176.094 0.063 0.000 1.034 52 V CA -1.007 61.311 62.300 0.029 0.000 0.893 52 V CB 1.967 33.742 31.823 -0.080 0.000 0.982 52 V HN -0.155 nan 8.190 nan 0.000 0.452 53 R N 4.088 124.562 120.500 -0.044 0.000 2.202 53 R HA 0.432 4.773 4.340 0.002 0.000 0.334 53 R C -1.377 174.898 176.300 -0.042 0.000 1.036 53 R CA -0.131 55.989 56.100 0.034 0.000 0.878 53 R CB 0.021 30.327 30.300 0.010 0.000 1.067 53 R HN 0.428 nan 8.270 nan 0.000 0.457 54 F N 5.202 125.170 119.950 0.031 0.000 2.415 54 F HA 0.430 4.957 4.527 0.001 0.000 0.348 54 F C 0.361 176.169 175.800 0.013 0.000 1.119 54 F CA -0.457 57.567 58.000 0.040 0.000 1.069 54 F CB 1.539 40.572 39.000 0.056 0.000 1.124 54 F HN 0.354 nan 8.300 nan 0.000 0.472 55 V N 0.653 120.660 119.914 0.155 0.000 3.158 55 V HA 0.794 4.915 4.120 0.002 0.000 0.311 55 V C -1.184 174.937 176.094 0.046 0.000 1.181 55 V CA -1.222 61.118 62.300 0.066 0.000 1.054 55 V CB 2.232 34.068 31.823 0.021 0.000 1.085 55 V HN 0.760 nan 8.190 nan 0.000 0.446 56 K N 0.324 120.721 120.400 -0.004 0.000 2.443 56 K HA 0.872 5.193 4.320 0.002 0.000 0.251 56 K C -1.568 175.041 176.600 0.015 0.000 0.972 56 K CA -0.576 55.732 56.287 0.035 0.000 0.833 56 K CB 2.002 34.514 32.500 0.020 0.000 1.317 56 K HN 0.971 nan 8.250 nan 0.000 0.441 57 C N 1.854 121.150 119.300 -0.006 0.000 2.642 57 C HA 0.336 4.797 4.460 0.002 0.000 0.344 57 C C -1.483 173.313 174.990 -0.323 0.000 1.110 57 C CA -0.587 58.316 59.018 -0.191 0.000 1.298 57 C CB 1.058 28.477 27.740 -0.536 0.000 1.827 57 C HN 0.971 nan 8.230 nan 0.000 0.467 58 D N 3.496 123.632 120.400 -0.440 0.000 2.336 58 D HA 0.158 4.799 4.640 0.002 0.000 0.249 58 D C 1.405 177.513 176.300 -0.320 0.000 1.213 58 D CA 0.053 53.612 54.000 -0.734 0.000 0.870 58 D CB 1.560 42.008 40.800 -0.586 0.000 1.076 58 D HN 0.646 nan 8.370 nan 0.000 0.483 59 V N 1.856 121.626 119.914 -0.241 0.000 2.490 59 V HA -0.168 3.954 4.120 0.002 0.000 0.250 59 V C 1.320 177.347 176.094 -0.111 0.000 1.061 59 V CA 1.442 63.691 62.300 -0.085 0.000 1.064 59 V CB -0.263 31.524 31.823 -0.060 0.000 0.670 59 V HN 0.360 nan 8.190 nan 0.000 0.461 60 D N 0.287 120.598 120.400 -0.148 0.000 2.162 60 D HA -0.113 4.528 4.640 0.002 0.000 0.203 60 D C 2.158 178.390 176.300 -0.114 0.000 0.967 60 D CA 1.661 55.586 54.000 -0.124 0.000 0.840 60 D CB 0.064 40.782 40.800 -0.138 0.000 0.972 60 D HN 0.757 nan 8.370 nan 0.000 0.482 61 E N 0.273 120.394 120.200 -0.131 0.000 2.158 61 E HA -0.022 4.329 4.350 0.002 0.000 0.191 61 E C 0.095 176.647 176.600 -0.079 0.000 0.982 61 E CA 0.532 56.870 56.400 -0.102 0.000 0.823 61 E CB 0.366 30.000 29.700 -0.110 0.000 0.766 61 E HN -0.109 nan 8.360 nan 0.000 0.468 62 S N 1.740 117.390 115.700 -0.082 0.000 2.272 62 S HA 0.191 4.662 4.470 0.002 0.000 0.207 62 S C -2.124 172.444 174.600 -0.054 0.000 1.336 62 S CA -0.963 57.203 58.200 -0.058 0.000 1.259 62 S CB 1.332 64.503 63.200 -0.048 0.000 1.130 62 S HN 0.244 nan 8.310 nan 0.000 0.444 63 P HA -0.165 nan 4.420 nan 0.000 0.219 63 P C 1.027 178.274 177.300 -0.089 0.000 1.146 63 P CA 1.362 64.416 63.100 -0.076 0.000 0.808 63 P CB 0.025 31.683 31.700 -0.070 0.000 0.779 64 D N 0.293 120.644 120.400 -0.083 0.000 2.144 64 D HA -0.136 4.505 4.640 0.002 0.000 0.200 64 D C 2.046 178.254 176.300 -0.153 0.000 0.978 64 D CA 0.913 54.855 54.000 -0.097 0.000 0.833 64 D CB -1.246 39.511 40.800 -0.072 0.000 0.961 64 D HN 0.239 nan 8.370 nan 0.000 0.470 65 I N 1.018 121.490 120.570 -0.163 0.000 2.353 65 I HA -0.136 4.035 4.170 0.002 0.000 0.248 65 I C 2.712 178.693 176.117 -0.226 0.000 1.119 65 I CA 0.914 62.037 61.300 -0.294 0.000 1.417 65 I CB -0.405 37.471 38.000 -0.206 0.000 1.078 65 I HN 0.011 nan 8.210 nan 0.000 0.421 66 A N 1.078 123.821 122.820 -0.129 0.000 1.883 66 A HA -0.270 4.051 4.320 0.002 0.000 0.217 66 A C 2.425 179.802 177.584 -0.344 0.000 1.186 66 A CA 1.959 53.782 52.037 -0.356 0.000 0.624 66 A CB -0.548 18.314 19.000 -0.230 0.000 0.822 66 A HN 0.332 nan 8.150 nan 0.000 0.444 67 K N -0.668 119.600 120.400 -0.220 0.000 2.097 67 K HA -0.197 4.124 4.320 0.002 0.000 0.205 67 K C 2.008 178.507 176.600 -0.168 0.000 1.050 67 K CA 1.615 57.799 56.287 -0.173 0.000 0.938 67 K CB -0.104 32.324 32.500 -0.121 0.000 0.718 67 K HN 0.428 nan 8.250 nan 0.000 0.442 68 E N -0.030 120.054 120.200 -0.194 0.000 2.209 68 E HA -0.155 4.196 4.350 0.002 0.000 0.196 68 E C 0.903 177.436 176.600 -0.112 0.000 0.993 68 E CA 1.269 57.576 56.400 -0.155 0.000 0.819 68 E CB 0.002 29.550 29.700 -0.253 0.000 0.745 68 E HN 0.348 nan 8.360 nan 0.000 0.477 69 C N 0.594 119.773 119.300 -0.202 0.000 2.855 69 C HA 0.261 4.722 4.460 0.002 0.000 0.279 69 C C -0.109 174.761 174.990 -0.200 0.000 1.270 69 C CA -0.054 58.873 59.018 -0.152 0.000 1.702 69 C CB -1.293 26.339 27.740 -0.179 0.000 1.949 69 C HN 0.457 nan 8.230 nan 0.000 0.618 70 E N -0.269 119.813 120.200 -0.197 0.000 2.389 70 E HA -0.169 4.182 4.350 0.002 0.000 0.243 70 E C -0.320 176.151 176.600 -0.215 0.000 1.154 70 E CA -0.027 56.274 56.400 -0.165 0.000 0.723 70 E CB -1.426 28.215 29.700 -0.099 0.000 1.261 70 E HN 0.461 nan 8.360 nan 0.000 0.390 71 V N 1.490 121.202 119.914 -0.336 0.000 2.408 71 V HA 0.161 4.282 4.120 0.002 0.000 0.267 71 V C 1.443 177.394 176.094 -0.239 0.000 1.047 71 V CA 1.043 63.118 62.300 -0.375 0.000 0.937 71 V CB 1.265 32.651 31.823 -0.728 0.000 0.999 71 V HN 0.494 nan 8.190 nan 0.000 0.472 72 T N 1.017 115.474 114.554 -0.162 0.000 3.043 72 T HA 0.639 4.990 4.350 0.002 0.000 0.272 72 T C 0.170 174.822 174.700 -0.081 0.000 0.990 72 T CA 0.427 62.461 62.100 -0.110 0.000 0.897 72 T CB 0.565 69.383 68.868 -0.083 0.000 1.111 72 T HN 0.840 nan 8.240 nan 0.000 0.529 73 A N 1.957 124.727 122.820 -0.083 0.000 2.556 73 A HA 0.881 5.202 4.320 0.002 0.000 0.294 73 A C -0.940 176.614 177.584 -0.050 0.000 1.091 73 A CA -1.324 50.683 52.037 -0.050 0.000 0.704 73 A CB 1.563 20.544 19.000 -0.032 0.000 1.300 73 A HN 0.602 nan 8.150 nan 0.000 0.406 74 M N 0.886 120.472 119.600 -0.023 0.000 2.457 74 M HA 0.704 5.186 4.480 0.002 0.000 0.300 74 M C -2.902 173.403 176.300 0.009 0.000 1.141 74 M CA -1.803 53.490 55.300 -0.012 0.000 0.901 74 M CB 2.160 34.767 32.600 0.011 0.000 1.687 74 M HN 0.399 nan 8.290 nan 0.000 0.449 75 P HA 0.330 nan 4.420 nan 0.000 0.277 75 P C -1.015 176.158 177.300 -0.212 0.000 1.240 75 P CA -0.066 62.959 63.100 -0.125 0.000 0.798 75 P CB 1.192 32.789 31.700 -0.172 0.000 0.979 76 T N 2.185 116.573 114.554 -0.277 0.000 2.841 76 T HA 0.516 4.867 4.350 0.002 0.000 0.283 76 T C -0.668 173.839 174.700 -0.322 0.000 1.000 76 T CA -0.091 61.886 62.100 -0.204 0.000 0.977 76 T CB 0.400 69.218 68.868 -0.082 0.000 0.979 76 T HN 0.122 nan 8.240 nan 0.000 0.446 77 F N 1.923 121.987 119.950 0.190 0.000 2.388 77 F HA 0.519 5.046 4.527 0.001 0.000 0.358 77 F C 0.167 176.071 175.800 0.173 0.000 1.122 77 F CA -1.018 57.100 58.000 0.197 0.000 1.056 77 F CB 1.088 40.169 39.000 0.135 0.000 1.155 77 F HN 0.158 nan 8.300 nan 0.000 0.461 78 V N 5.312 125.442 119.914 0.360 0.000 2.407 78 V HA 0.336 4.457 4.120 0.002 0.000 0.278 78 V C 0.022 176.227 176.094 0.185 0.000 1.037 78 V CA -0.681 61.782 62.300 0.271 0.000 0.900 78 V CB 1.490 33.542 31.823 0.381 0.000 0.983 78 V HN 0.536 nan 8.190 nan 0.000 0.459 79 L N 4.928 126.218 121.223 0.111 0.000 2.287 79 L HA 0.694 5.035 4.340 0.002 0.000 0.287 79 L C 0.612 177.494 176.870 0.021 0.000 1.022 79 L CA -0.285 54.573 54.840 0.031 0.000 0.814 79 L CB 1.539 43.599 42.059 0.003 0.000 1.217 79 L HN 0.741 nan 8.230 nan 0.000 0.420 80 G N 2.226 111.021 108.800 -0.009 0.000 2.416 80 G HA2 0.573 4.534 3.960 0.002 0.000 0.324 80 G HA3 0.573 4.534 3.960 0.002 0.000 0.324 80 G C -1.113 173.762 174.900 -0.041 0.000 1.194 80 G CA -0.358 44.732 45.100 -0.017 0.000 0.922 80 G HN 0.447 nan 8.290 nan 0.000 0.467 81 K N 1.960 122.341 120.400 -0.032 0.000 2.507 81 K HA 0.435 4.756 4.320 0.002 0.000 0.252 81 K C -0.127 176.456 176.600 -0.029 0.000 0.943 81 K CA -0.580 55.686 56.287 -0.034 0.000 0.808 81 K CB 1.345 33.827 32.500 -0.029 0.000 1.142 81 K HN 0.461 nan 8.250 nan 0.000 0.426 82 D N 3.948 124.328 120.400 -0.033 0.000 2.692 82 D HA -0.197 4.444 4.640 0.002 0.000 0.233 82 D C 0.701 176.982 176.300 -0.032 0.000 1.172 82 D CA 2.452 56.434 54.000 -0.029 0.000 0.636 82 D CB -1.076 39.711 40.800 -0.021 0.000 1.028 82 D HN 1.048 nan 8.370 nan 0.000 0.419 83 G N -0.548 108.226 108.800 -0.044 0.000 2.176 83 G HA2 -0.364 3.597 3.960 0.002 0.000 0.253 83 G HA3 -0.364 3.597 3.960 0.002 0.000 0.253 83 G C 0.165 175.043 174.900 -0.035 0.000 0.979 83 G CA 0.492 45.562 45.100 -0.051 0.000 0.641 83 G HN 0.721 nan 8.290 nan 0.000 0.530 84 Q N -0.395 119.392 119.800 -0.022 0.000 2.274 84 Q HA 0.671 5.012 4.340 0.002 0.000 0.260 84 Q C -0.096 175.907 176.000 0.006 0.000 0.974 84 Q CA -0.976 54.824 55.803 -0.005 0.000 0.876 84 Q CB 1.359 30.094 28.738 -0.005 0.000 1.297 84 Q HN 0.323 nan 8.270 nan 0.000 0.446 85 L N 5.406 126.645 121.223 0.027 0.000 2.385 85 L HA 0.137 4.479 4.340 0.002 0.000 0.285 85 L C 0.393 177.280 176.870 0.029 0.000 1.125 85 L CA 0.106 54.973 54.840 0.045 0.000 0.890 85 L CB 0.318 42.419 42.059 0.070 0.000 1.251 85 L HN 0.844 nan 8.230 nan 0.000 0.445 86 I N 2.948 123.530 120.570 0.021 0.000 3.462 86 I HA 0.351 4.522 4.170 0.002 0.000 0.290 86 I C 0.830 176.955 176.117 0.014 0.000 1.236 86 I CA 0.353 61.660 61.300 0.010 0.000 1.418 86 I CB 0.505 38.504 38.000 -0.002 0.000 1.102 86 I HN 0.575 nan 8.210 nan 0.000 0.441 87 G N -0.079 108.736 108.800 0.025 0.000 2.601 87 G HA2 0.457 4.418 3.960 0.002 0.000 0.291 87 G HA3 0.457 4.418 3.960 0.002 0.000 0.291 87 G C -1.585 173.349 174.900 0.056 0.000 1.456 87 G CA -0.706 44.413 45.100 0.031 0.000 0.804 87 G HN -0.123 nan 8.290 nan 0.000 0.499 88 K N 0.082 120.518 120.400 0.060 0.000 2.535 88 K HA 0.470 4.791 4.320 0.002 0.000 0.250 88 K C -1.484 175.178 176.600 0.103 0.000 0.948 88 K CA -0.729 55.610 56.287 0.088 0.000 0.796 88 K CB 2.446 34.978 32.500 0.053 0.000 1.216 88 K HN 0.285 nan 8.250 nan 0.000 0.432 89 I N 4.456 125.130 120.570 0.175 0.000 2.330 89 I HA 0.256 4.427 4.170 0.002 0.000 0.289 89 I C -0.353 175.901 176.117 0.228 0.000 1.001 89 I CA -0.493 60.922 61.300 0.192 0.000 1.193 89 I CB 1.032 39.156 38.000 0.206 0.000 1.345 89 I HN 0.348 nan 8.210 nan 0.000 0.461 90 I N 6.078 126.728 120.570 0.134 0.000 2.304 90 I HA 0.664 4.835 4.170 0.002 0.000 0.291 90 I C 0.816 176.999 176.117 0.110 0.000 1.018 90 I CA -0.080 61.276 61.300 0.092 0.000 1.260 90 I CB 0.068 38.093 38.000 0.040 0.000 1.390 90 I HN 0.777 nan 8.210 nan 0.000 0.475 91 G N 5.008 113.881 108.800 0.123 0.000 2.661 91 G HA2 0.078 4.039 3.960 0.002 0.000 0.685 91 G HA3 0.078 4.039 3.960 0.002 0.000 0.685 91 G C -0.279 174.759 174.900 0.229 0.000 1.298 91 G CA -0.440 44.737 45.100 0.128 0.000 0.855 91 G HN 0.952 nan 8.290 nan 0.000 0.560 92 A N 0.601 123.521 122.820 0.166 0.000 2.981 92 A HA 0.528 4.849 4.320 0.002 0.000 0.280 92 A C 0.641 178.246 177.584 0.035 0.000 1.743 92 A CA 0.562 52.685 52.037 0.144 0.000 1.430 92 A CB -0.506 18.551 19.000 0.096 0.000 1.085 92 A HN 1.290 nan 8.150 nan 0.000 0.597 93 N N 2.639 121.353 118.700 0.022 0.000 2.804 93 N HA 0.311 5.052 4.740 0.002 0.000 0.251 93 N C -2.364 173.067 175.510 -0.131 0.000 1.250 93 N CA -2.039 50.988 53.050 -0.039 0.000 0.820 93 N CB 1.396 39.894 38.487 0.017 0.000 1.156 93 N HN 0.049 nan 8.380 nan 0.000 0.512 94 P HA -0.152 nan 4.420 nan 0.000 0.216 94 P C 1.294 178.510 177.300 -0.140 0.000 1.153 94 P CA 1.840 64.747 63.100 -0.322 0.000 0.858 94 P CB 0.206 31.578 31.700 -0.546 0.000 0.789 95 T N -2.836 111.666 114.554 -0.086 0.000 2.737 95 T HA -0.043 4.308 4.350 0.002 0.000 0.265 95 T C 1.972 176.653 174.700 -0.032 0.000 1.038 95 T CA 1.210 63.289 62.100 -0.035 0.000 1.144 95 T CB -1.295 67.564 68.868 -0.015 0.000 0.866 95 T HN -0.000 nan 8.240 nan 0.000 0.434 96 A N 1.315 124.115 122.820 -0.035 0.000 1.972 96 A HA 0.164 4.485 4.320 0.002 0.000 0.219 96 A C 2.317 179.877 177.584 -0.040 0.000 1.169 96 A CA 1.433 53.457 52.037 -0.022 0.000 0.635 96 A CB -0.840 18.159 19.000 -0.002 0.000 0.810 96 A HN 0.462 nan 8.150 nan 0.000 0.446 97 L N 0.114 121.288 121.223 -0.082 0.000 2.027 97 L HA -0.088 4.253 4.340 0.002 0.000 0.206 97 L C 2.263 179.070 176.870 -0.105 0.000 1.074 97 L CA 2.691 57.452 54.840 -0.131 0.000 0.745 97 L CB -0.743 41.133 42.059 -0.304 0.000 0.898 97 L HN 0.589 nan 8.230 nan 0.000 0.433 98 E N -0.508 119.650 120.200 -0.069 0.000 2.085 98 E HA -0.315 4.036 4.350 0.002 0.000 0.194 98 E C 2.185 178.745 176.600 -0.067 0.000 0.994 98 E CA 1.472 57.853 56.400 -0.033 0.000 0.801 98 E CB -0.118 29.611 29.700 0.050 0.000 0.743 98 E HN 0.284 nan 8.360 nan 0.000 0.453 99 K N 0.250 120.627 120.400 -0.039 0.000 2.032 99 K HA -0.080 4.241 4.320 0.002 0.000 0.209 99 K C 1.982 178.545 176.600 -0.061 0.000 1.048 99 K CA 1.868 58.135 56.287 -0.033 0.000 0.927 99 K CB -1.067 31.425 32.500 -0.014 0.000 0.712 99 K HN 0.259 nan 8.250 nan 0.000 0.441 100 G N 0.627 109.388 108.800 -0.066 0.000 2.440 100 G HA2 -0.217 3.744 3.960 0.002 0.000 0.218 100 G HA3 -0.217 3.744 3.960 0.002 0.000 0.218 100 G C 1.650 176.475 174.900 -0.125 0.000 1.154 100 G CA 1.199 46.258 45.100 -0.070 0.000 0.767 100 G HN 0.357 nan 8.290 nan 0.000 0.552 101 I N 0.169 120.619 120.570 -0.200 0.000 2.286 101 I HA -0.066 4.105 4.170 0.002 0.000 0.245 101 I C 2.648 178.499 176.117 -0.443 0.000 1.104 101 I CA 1.128 62.222 61.300 -0.344 0.000 1.397 101 I CB -0.174 37.570 38.000 -0.426 0.000 1.072 101 I HN 0.124 nan 8.210 nan 0.000 0.417 102 K N 1.004 121.169 120.400 -0.391 0.000 2.063 102 K HA -0.238 4.083 4.320 0.002 0.000 0.208 102 K C 1.370 177.926 176.600 -0.074 0.000 1.048 102 K CA 1.941 58.110 56.287 -0.197 0.000 0.928 102 K CB -0.007 32.483 32.500 -0.016 0.000 0.713 102 K HN 0.229 nan 8.250 nan 0.000 0.442 103 D N 0.611 120.966 120.400 -0.076 0.000 2.347 103 D HA -0.002 4.639 4.640 0.002 0.000 0.215 103 D C 0.825 177.099 176.300 -0.044 0.000 0.976 103 D CA 0.321 54.297 54.000 -0.039 0.000 0.884 103 D CB 0.038 40.820 40.800 -0.031 0.000 0.915 103 D HN 0.196 nan 8.370 nan 0.000 0.526 104 L N 0.000 121.177 121.223 -0.076 0.000 2.949 104 L HA 0.000 4.341 4.340 0.002 0.000 0.249 104 L CA 0.000 54.801 54.840 -0.066 0.000 0.813 104 L CB 0.000 41.996 42.059 -0.105 0.000 0.961 104 L HN 0.000 nan 8.230 nan 0.000 0.502