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 3ob9_1_A DATA FIRST_RESID 5 DATA SEQUENCE EGMKFKFHSG EKVLCFEPDP TKARVLYDAK IVDVIVGKDE KGRKIPEYLI DATA SEQUENCE HFNGWNRSWD RWAAEDHVLR DTDENRRLQR KLARKAVAR 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.600 176.600 0.000 0.000 1.382 5 E CA 0.000 56.453 56.400 0.089 0.000 0.976 5 E CB 0.000 29.842 29.700 0.237 0.000 0.812 6 G N 1.001 109.794 108.800 -0.011 0.000 2.990 6 G HA2 -0.287 3.674 3.960 0.001 0.000 0.225 6 G HA3 -0.287 3.674 3.960 0.001 0.000 0.225 6 G C 1.099 175.934 174.900 -0.108 0.000 1.304 6 G CA 1.749 46.821 45.100 -0.048 0.000 0.816 6 G HN 1.539 nan 8.290 nan 0.000 0.528 7 M N 0.324 119.801 119.600 -0.204 0.000 2.159 7 M HA 0.767 5.248 4.480 0.001 0.000 0.293 7 M C -0.129 175.875 176.300 -0.494 0.000 1.186 7 M CA -0.321 54.780 55.300 -0.332 0.000 1.073 7 M CB 0.471 32.839 32.600 -0.388 0.000 1.419 7 M HN 0.137 nan 8.290 nan 0.000 0.490 8 K N 0.733 120.866 120.400 -0.444 0.000 2.213 8 K HA 0.586 4.907 4.320 0.001 0.000 0.270 8 K C -1.696 174.637 176.600 -0.445 0.000 1.002 8 K CA -0.163 55.913 56.287 -0.351 0.000 0.868 8 K CB 0.214 32.623 32.500 -0.152 0.000 1.093 8 K HN 0.491 nan 8.250 nan 0.000 0.454 9 F N 1.766 121.698 119.950 -0.030 0.000 2.420 9 F HA 0.358 4.885 4.527 -0.000 0.000 0.342 9 F C 1.600 177.328 175.800 -0.120 0.000 1.113 9 F CA -0.833 57.148 58.000 -0.032 0.000 1.059 9 F CB 1.822 40.779 39.000 -0.071 0.000 1.128 9 F HN 0.659 nan 8.300 nan 0.000 0.475 10 K N 2.566 122.994 120.400 0.047 0.000 2.243 10 K HA 0.128 4.449 4.320 0.001 0.000 0.201 10 K C -0.353 175.923 176.600 -0.539 0.000 1.051 10 K CA 0.909 57.005 56.287 -0.318 0.000 0.970 10 K CB 0.260 32.431 32.500 -0.548 0.000 0.755 10 K HN 0.479 nan 8.250 nan 0.000 0.465 11 F N -0.496 119.420 119.950 -0.056 0.000 2.575 11 F HA 0.379 4.904 4.527 -0.003 0.000 0.330 11 F C -0.264 175.386 175.800 -0.249 0.000 1.056 11 F CA -1.232 56.669 58.000 -0.166 0.000 0.964 11 F CB 1.580 40.267 39.000 -0.522 0.000 1.258 11 F HN -0.071 nan 8.300 nan 0.000 0.484 12 H N -1.717 117.490 119.070 0.229 0.000 2.895 12 H HA 0.388 4.944 4.556 0.000 0.000 0.373 12 H C -0.895 174.483 175.328 0.084 0.000 1.174 12 H CA -1.379 54.756 56.048 0.145 0.000 1.144 12 H CB 1.580 31.401 29.762 0.098 0.000 1.793 12 H HN 0.513 nan 8.280 nan 0.000 0.551 13 S N 0.653 116.453 115.700 0.167 0.000 2.546 13 S HA 0.326 4.797 4.470 0.001 0.000 0.290 13 S C 1.420 176.061 174.600 0.067 0.000 1.290 13 S CA 0.340 58.588 58.200 0.080 0.000 1.069 13 S CB 0.284 63.510 63.200 0.043 0.000 0.846 13 S HN 1.262 nan 8.310 nan 0.000 0.495 14 G N 1.381 110.197 108.800 0.027 0.000 2.232 14 G HA2 -0.257 3.704 3.960 0.001 0.000 0.226 14 G HA3 -0.257 3.704 3.960 0.001 0.000 0.226 14 G C -0.138 174.771 174.900 0.014 0.000 0.996 14 G CA 0.065 45.173 45.100 0.014 0.000 0.626 14 G HN 0.895 nan 8.290 nan 0.000 0.509 15 E N 1.756 121.975 120.200 0.031 0.000 2.257 15 E HA 0.515 4.866 4.350 0.001 0.000 0.278 15 E C 0.792 177.376 176.600 -0.027 0.000 1.049 15 E CA 0.334 56.753 56.400 0.032 0.000 0.876 15 E CB 0.239 30.001 29.700 0.105 0.000 1.035 15 E HN 0.623 nan 8.360 nan 0.000 0.419 16 K N 2.824 123.212 120.400 -0.020 0.000 2.412 16 K HA 0.331 4.652 4.320 0.001 0.000 0.281 16 K C -0.175 176.380 176.600 -0.074 0.000 1.027 16 K CA 0.203 56.464 56.287 -0.043 0.000 0.989 16 K CB 0.385 32.875 32.500 -0.017 0.000 0.935 16 K HN 0.458 nan 8.250 nan 0.000 0.475 17 V N -1.598 118.236 119.914 -0.133 0.000 3.165 17 V HA 0.765 4.886 4.120 0.001 0.000 0.309 17 V C -0.728 175.262 176.094 -0.174 0.000 1.267 17 V CA -1.270 60.911 62.300 -0.200 0.000 1.067 17 V CB 1.766 33.335 31.823 -0.424 0.000 1.082 17 V HN 0.654 nan 8.190 nan 0.000 0.451 18 L N 1.492 122.596 121.223 -0.199 0.000 2.319 18 L HA 0.675 5.016 4.340 0.001 0.000 0.281 18 L C -0.604 176.135 176.870 -0.217 0.000 1.005 18 L CA -0.255 54.480 54.840 -0.176 0.000 0.828 18 L CB 1.454 43.404 42.059 -0.181 0.000 1.227 18 L HN 0.892 nan 8.230 nan 0.000 0.415 19 C N 3.858 123.094 119.300 -0.106 0.000 2.417 19 C HA 0.566 5.027 4.460 0.001 0.000 0.324 19 C C 0.184 175.271 174.990 0.161 0.000 1.240 19 C CA -0.754 58.267 59.018 0.005 0.000 1.632 19 C CB 0.405 28.142 27.740 -0.005 0.000 2.241 19 C HN 0.617 nan 8.230 nan 0.000 0.499 20 F N 2.737 122.797 119.950 0.184 0.000 2.506 20 F HA 0.235 4.765 4.527 0.006 0.000 0.351 20 F C 1.000 176.930 175.800 0.217 0.000 1.136 20 F CA 0.336 58.427 58.000 0.150 0.000 1.298 20 F CB 0.570 39.616 39.000 0.077 0.000 1.145 20 F HN 0.654 nan 8.300 nan 0.000 0.593 21 E N 5.252 125.702 120.200 0.416 0.000 2.905 21 E HA -0.111 4.240 4.350 0.001 0.000 0.240 21 E C -1.736 174.935 176.600 0.118 0.000 0.990 21 E CA -0.668 55.895 56.400 0.272 0.000 0.954 21 E CB 0.340 30.156 29.700 0.192 0.000 0.908 21 E HN 0.173 nan 8.360 nan 0.000 0.532 22 P HA -0.007 nan 4.420 nan 0.000 0.236 22 P C -0.302 176.992 177.300 -0.011 0.000 1.177 22 P CA 0.253 63.373 63.100 0.032 0.000 0.773 22 P CB 0.326 32.074 31.700 0.079 0.000 0.878 23 D N 1.563 121.940 120.400 -0.038 0.000 2.339 23 D HA 0.095 4.736 4.640 0.001 0.000 0.241 23 D C -1.423 174.867 176.300 -0.017 0.000 1.183 23 D CA -2.279 51.707 54.000 -0.022 0.000 0.859 23 D CB 1.455 42.238 40.800 -0.028 0.000 1.067 23 D HN 0.021 nan 8.370 nan 0.000 0.484 24 P HA -0.091 nan 4.420 nan 0.000 0.223 24 P C 1.150 178.442 177.300 -0.013 0.000 1.151 24 P CA 0.864 63.950 63.100 -0.024 0.000 0.787 24 P CB -0.082 31.604 31.700 -0.024 0.000 0.788 25 T N -4.089 110.463 114.554 -0.003 0.000 3.113 25 T HA 0.055 4.405 4.350 0.001 0.000 0.263 25 T C 0.741 175.443 174.700 0.004 0.000 1.143 25 T CA 0.503 62.604 62.100 0.003 0.000 1.090 25 T CB -0.333 68.542 68.868 0.011 0.000 0.922 25 T HN -0.049 nan 8.240 nan 0.000 0.521 26 K N 1.005 121.406 120.400 0.001 0.000 2.166 26 K HA 0.755 5.076 4.320 0.001 0.000 0.245 26 K C -0.164 176.439 176.600 0.004 0.000 0.967 26 K CA -0.522 55.768 56.287 0.005 0.000 0.863 26 K CB 1.515 34.017 32.500 0.003 0.000 1.107 26 K HN 0.235 nan 8.250 nan 0.000 0.436 27 A N 1.725 124.548 122.820 0.006 0.000 2.531 27 A HA 0.038 4.359 4.320 0.001 0.000 0.236 27 A C -0.108 177.483 177.584 0.012 0.000 1.062 27 A CA 0.162 52.201 52.037 0.003 0.000 0.760 27 A CB -0.021 18.977 19.000 -0.003 0.000 0.995 27 A HN 0.737 nan 8.150 nan 0.000 0.501 28 R N 1.433 121.944 120.500 0.019 0.000 2.351 28 R HA 0.398 4.739 4.340 0.001 0.000 0.318 28 R C -0.468 175.880 176.300 0.081 0.000 1.055 28 R CA 0.355 56.493 56.100 0.064 0.000 0.968 28 R CB -0.117 30.206 30.300 0.038 0.000 0.974 28 R HN 0.888 nan 8.270 nan 0.000 0.439 29 V N 1.662 121.628 119.914 0.087 0.000 3.232 29 V HA 0.540 4.661 4.120 0.001 0.000 0.303 29 V C -1.217 174.794 176.094 -0.139 0.000 1.311 29 V CA -1.248 61.008 62.300 -0.072 0.000 1.061 29 V CB 2.103 33.769 31.823 -0.261 0.000 1.085 29 V HN 0.634 nan 8.190 nan 0.000 0.447 30 L N 1.895 122.943 121.223 -0.293 0.000 2.305 30 L HA 0.611 4.952 4.340 0.001 0.000 0.284 30 L C -1.296 175.384 176.870 -0.316 0.000 1.013 30 L CA -0.423 54.228 54.840 -0.314 0.000 0.819 30 L CB 1.607 43.454 42.059 -0.353 0.000 1.227 30 L HN 0.698 nan 8.230 nan 0.000 0.417 31 Y N 0.909 121.184 120.300 -0.041 0.000 2.323 31 Y HA 0.201 4.752 4.550 0.002 0.000 0.331 31 Y C 0.287 176.186 175.900 -0.002 0.000 1.092 31 Y CA -0.845 57.270 58.100 0.026 0.000 1.150 31 Y CB 0.832 39.377 38.460 0.143 0.000 1.200 31 Y HN 0.515 nan 8.280 nan 0.000 0.472 32 D N 2.026 122.517 120.400 0.151 0.000 2.493 32 D HA 0.380 5.020 4.640 0.001 0.000 0.240 32 D C -0.444 175.898 176.300 0.071 0.000 1.142 32 D CA 0.849 54.895 54.000 0.077 0.000 0.872 32 D CB 0.510 41.357 40.800 0.079 0.000 1.173 32 D HN 0.690 nan 8.370 nan 0.000 0.467 33 A N 2.265 125.058 122.820 -0.044 0.000 2.602 33 A HA 0.703 5.023 4.320 0.001 0.000 0.290 33 A C -1.108 176.381 177.584 -0.159 0.000 1.114 33 A CA -0.867 51.065 52.037 -0.175 0.000 0.683 33 A CB 1.740 20.524 19.000 -0.360 0.000 1.281 33 A HN 0.387 nan 8.150 nan 0.000 0.416 34 K N 1.121 121.415 120.400 -0.177 0.000 2.468 34 K HA 0.534 4.855 4.320 0.001 0.000 0.252 34 K C -1.080 175.426 176.600 -0.156 0.000 0.932 34 K CA -0.730 55.492 56.287 -0.109 0.000 0.794 34 K CB 1.125 33.625 32.500 -0.001 0.000 1.241 34 K HN 0.634 nan 8.250 nan 0.000 0.428 35 I N 4.554 125.039 120.570 -0.143 0.000 2.556 35 I HA -0.009 4.161 4.170 0.001 0.000 0.284 35 I C 0.984 177.055 176.117 -0.076 0.000 1.114 35 I CA 0.163 61.393 61.300 -0.117 0.000 1.418 35 I CB 1.124 39.083 38.000 -0.068 0.000 1.394 35 I HN 0.514 nan 8.210 nan 0.000 0.552 36 V N 4.347 124.198 119.914 -0.104 0.000 3.455 36 V HA 0.167 4.288 4.120 0.001 0.000 0.250 36 V C 0.162 176.201 176.094 -0.091 0.000 1.230 36 V CA 0.781 63.017 62.300 -0.105 0.000 1.105 36 V CB 0.489 32.229 31.823 -0.140 0.000 0.850 36 V HN 0.812 nan 8.190 nan 0.000 0.461 37 D N -1.707 118.630 120.400 -0.105 0.000 2.622 37 D HA 0.493 5.134 4.640 0.001 0.000 0.255 37 D C -1.617 174.717 176.300 0.057 0.000 1.246 37 D CA -0.072 53.911 54.000 -0.028 0.000 0.795 37 D CB 2.724 43.522 40.800 -0.005 0.000 1.369 37 D HN -0.154 nan 8.370 nan 0.000 0.425 38 V N 1.934 121.883 119.914 0.059 0.000 2.623 38 V HA 0.656 4.777 4.120 0.001 0.000 0.304 38 V C -0.100 175.941 176.094 -0.089 0.000 1.054 38 V CA -0.687 61.566 62.300 -0.078 0.000 0.882 38 V CB 1.270 32.869 31.823 -0.372 0.000 1.002 38 V HN 0.565 nan 8.190 nan 0.000 0.424 39 I N 1.833 122.373 120.570 -0.050 0.000 3.264 39 I HA 0.813 4.984 4.170 0.001 0.000 0.315 39 I C -0.670 175.441 176.117 -0.009 0.000 1.154 39 I CA -1.249 60.006 61.300 -0.075 0.000 0.962 39 I CB 2.224 40.130 38.000 -0.156 0.000 1.265 39 I HN 0.209 nan 8.210 nan 0.000 0.463 40 V N 2.258 122.189 119.914 0.027 0.000 2.385 40 V HA 0.734 4.855 4.120 0.001 0.000 0.269 40 V C 0.704 176.751 176.094 -0.078 0.000 1.043 40 V CA 0.345 62.663 62.300 0.029 0.000 0.906 40 V CB -0.096 31.752 31.823 0.041 0.000 0.995 40 V HN 1.029 nan 8.190 nan 0.000 0.467 41 G N 4.527 113.272 108.800 -0.092 0.000 3.209 41 G HA2 0.737 4.697 3.960 0.001 0.000 0.236 41 G HA3 0.737 4.697 3.960 0.001 0.000 0.236 41 G C -1.023 173.827 174.900 -0.082 0.000 1.329 41 G CA -0.810 44.213 45.100 -0.129 0.000 1.015 41 G HN 0.554 nan 8.290 nan 0.000 0.571 42 K N 0.105 120.460 120.400 -0.075 0.000 2.469 42 K HA 0.395 4.716 4.320 0.001 0.000 0.254 42 K C -1.187 175.396 176.600 -0.027 0.000 0.939 42 K CA -0.794 55.464 56.287 -0.047 0.000 0.812 42 K CB 2.332 34.804 32.500 -0.046 0.000 1.301 42 K HN 0.686 nan 8.250 nan 0.000 0.433 43 D N 0.346 120.738 120.400 -0.014 0.000 2.478 43 D HA 0.042 4.683 4.640 0.001 0.000 0.269 43 D C 0.438 176.740 176.300 0.004 0.000 1.232 43 D CA -0.361 53.642 54.000 0.004 0.000 1.059 43 D CB 0.474 41.281 40.800 0.010 0.000 1.104 43 D HN 0.418 nan 8.370 nan 0.000 0.566 44 E N -0.951 119.257 120.200 0.014 0.000 2.273 44 E HA -0.161 4.190 4.350 0.001 0.000 0.198 44 E C 1.098 177.700 176.600 0.003 0.000 1.002 44 E CA 1.271 57.678 56.400 0.011 0.000 0.828 44 E CB -0.140 29.570 29.700 0.017 0.000 0.747 44 E HN 0.331 nan 8.360 nan 0.000 0.491 45 K N -1.340 119.060 120.400 0.001 0.000 2.353 45 K HA 0.250 4.571 4.320 0.001 0.000 0.195 45 K C 1.158 177.753 176.600 -0.009 0.000 1.031 45 K CA 0.670 56.955 56.287 -0.003 0.000 1.079 45 K CB 1.203 33.701 32.500 -0.002 0.000 0.857 45 K HN 0.242 nan 8.250 nan 0.000 0.535 46 G N 2.310 111.102 108.800 -0.012 0.000 2.176 46 G HA2 -0.296 3.665 3.960 0.001 0.000 0.253 46 G HA3 -0.296 3.665 3.960 0.001 0.000 0.253 46 G C -0.121 174.767 174.900 -0.021 0.000 0.979 46 G CA -0.160 44.929 45.100 -0.018 0.000 0.641 46 G HN 0.280 nan 8.290 nan 0.000 0.530 47 R N 1.104 121.593 120.500 -0.019 0.000 2.347 47 R HA 0.331 4.672 4.340 0.001 0.000 0.304 47 R C 0.445 176.728 176.300 -0.028 0.000 1.072 47 R CA -0.486 55.601 56.100 -0.022 0.000 0.980 47 R CB 0.590 30.880 30.300 -0.017 0.000 0.986 47 R HN 0.054 nan 8.270 nan 0.000 0.448 48 K N 4.361 124.740 120.400 -0.035 0.000 2.530 48 K HA -0.018 4.303 4.320 0.001 0.000 0.280 48 K C 0.488 177.060 176.600 -0.047 0.000 1.004 48 K CA 0.736 56.997 56.287 -0.044 0.000 1.071 48 K CB -0.014 32.456 32.500 -0.050 0.000 0.876 48 K HN 0.595 nan 8.250 nan 0.000 0.487 49 I N -0.538 120.004 120.570 -0.047 0.000 3.174 49 I HA 0.568 4.739 4.170 0.001 0.000 0.313 49 I C -2.771 173.322 176.117 -0.040 0.000 1.155 49 I CA -3.061 58.213 61.300 -0.043 0.000 0.977 49 I CB 2.647 40.633 38.000 -0.024 0.000 1.248 49 I HN 0.232 nan 8.210 nan 0.000 0.453 50 P HA 0.403 nan 4.420 nan 0.000 0.282 50 P C -1.366 175.863 177.300 -0.119 0.000 1.249 50 P CA -0.076 63.030 63.100 0.011 0.000 0.806 50 P CB 1.156 32.909 31.700 0.090 0.000 0.984 51 E N 1.223 121.276 120.200 -0.244 0.000 2.317 51 E HA 0.443 4.794 4.350 0.001 0.000 0.270 51 E C -1.237 175.222 176.600 -0.235 0.000 0.885 51 E CA -0.564 55.743 56.400 -0.155 0.000 0.760 51 E CB 1.707 31.406 29.700 -0.001 0.000 1.227 51 E HN 0.396 nan 8.360 nan 0.000 0.434 52 Y N 0.933 121.447 120.300 0.358 0.000 2.391 52 Y HA 0.316 4.869 4.550 0.005 0.000 0.341 52 Y C -0.444 175.450 175.900 -0.010 0.000 0.965 52 Y CA -1.067 57.145 58.100 0.188 0.000 1.067 52 Y CB 1.248 39.733 38.460 0.043 0.000 1.199 52 Y HN 0.336 nan 8.280 nan 0.000 0.450 53 L N 5.411 126.427 121.223 -0.344 0.000 2.315 53 L HA 0.368 4.709 4.340 0.001 0.000 0.283 53 L C -0.921 175.710 176.870 -0.400 0.000 1.089 53 L CA -0.148 54.179 54.840 -0.854 0.000 0.833 53 L CB -0.266 41.048 42.059 -1.242 0.000 1.170 53 L HN 0.403 nan 8.230 nan 0.000 0.442 54 I N 5.008 125.356 120.570 -0.371 0.000 2.354 54 I HA 0.226 4.397 4.170 0.001 0.000 0.292 54 I C -0.314 175.545 176.117 -0.429 0.000 0.989 54 I CA -0.606 60.434 61.300 -0.433 0.000 1.188 54 I CB 1.121 38.754 38.000 -0.612 0.000 1.342 54 I HN 0.662 nan 8.210 nan 0.000 0.457 55 H N 6.217 125.027 119.070 -0.433 0.000 2.467 55 H HA 0.514 5.070 4.556 0.001 0.000 0.326 55 H C -1.500 173.604 175.328 -0.374 0.000 1.094 55 H CA -0.311 55.578 56.048 -0.264 0.000 1.253 55 H CB 0.929 30.622 29.762 -0.115 0.000 1.439 55 H HN 0.291 nan 8.280 nan 0.000 0.479 56 F N 3.242 122.841 119.950 -0.585 0.000 2.410 56 F HA 0.249 4.776 4.527 0.000 0.000 0.349 56 F C 0.675 176.215 175.800 -0.433 0.000 1.117 56 F CA -0.618 57.102 58.000 -0.467 0.000 1.104 56 F CB 0.655 39.277 39.000 -0.630 0.000 1.122 56 F HN 0.612 nan 8.300 nan 0.000 0.483 57 N N 1.673 120.372 118.700 -0.002 0.000 2.454 57 N HA 0.293 5.034 4.740 0.001 0.000 0.260 57 N C 0.971 176.614 175.510 0.222 0.000 1.218 57 N CA 0.746 53.855 53.050 0.099 0.000 0.904 57 N CB 0.496 39.054 38.487 0.118 0.000 1.065 57 N HN 0.978 nan 8.380 nan 0.000 0.462 58 G N 0.975 109.867 108.800 0.153 0.000 2.162 58 G HA2 -0.255 3.705 3.960 0.001 0.000 0.260 58 G HA3 -0.255 3.705 3.960 0.001 0.000 0.260 58 G C -0.820 174.023 174.900 -0.095 0.000 0.976 58 G CA -0.188 44.933 45.100 0.035 0.000 0.655 58 G HN 0.573 nan 8.290 nan 0.000 0.533 59 W N 1.234 122.504 121.300 -0.051 0.000 2.632 59 W HA 0.615 5.274 4.660 -0.001 0.000 0.328 59 W C 0.347 176.986 176.519 0.201 0.000 1.044 59 W CA -0.832 56.497 57.345 -0.027 0.000 1.225 59 W CB 0.797 30.118 29.460 -0.232 0.000 1.396 59 W HN 0.358 nan 8.180 nan 0.000 0.499 60 N N 1.223 120.242 118.700 0.531 0.000 2.371 60 N HA 0.076 4.817 4.740 0.001 0.000 0.243 60 N C 0.710 176.496 175.510 0.460 0.000 1.287 60 N CA -0.194 53.116 53.050 0.433 0.000 0.911 60 N CB 0.624 39.282 38.487 0.284 0.000 1.142 60 N HN 0.492 nan 8.380 nan 0.000 0.451 61 R N -0.575 120.111 120.500 0.310 0.000 2.377 61 R HA -0.088 4.253 4.340 0.001 0.000 0.207 61 R C 1.258 177.640 176.300 0.137 0.000 1.075 61 R CA 1.035 57.283 56.100 0.247 0.000 1.035 61 R CB -0.432 29.935 30.300 0.111 0.000 0.857 61 R HN 0.833 nan 8.270 nan 0.000 0.475 62 S N -1.129 114.604 115.700 0.056 0.000 2.489 62 S HA -0.104 4.367 4.470 0.001 0.000 0.228 62 S C 1.186 175.633 174.600 -0.255 0.000 0.995 62 S CA 0.044 58.150 58.200 -0.156 0.000 0.934 62 S CB -0.154 62.861 63.200 -0.309 0.000 0.771 62 S HN 0.460 nan 8.310 nan 0.000 0.522 63 W N 1.897 123.257 121.300 0.099 0.000 3.139 63 W HA 0.383 5.045 4.660 0.003 0.000 0.260 63 W C -0.175 176.402 176.519 0.097 0.000 1.312 63 W CA -0.855 56.509 57.345 0.032 0.000 1.606 63 W CB -0.278 29.167 29.460 -0.025 0.000 1.118 63 W HN 0.120 nan 8.180 nan 0.000 0.675 64 D N 2.023 122.580 120.400 0.263 0.000 2.525 64 D HA 0.070 4.711 4.640 0.001 0.000 0.235 64 D C 0.628 176.977 176.300 0.082 0.000 1.137 64 D CA 0.768 54.859 54.000 0.152 0.000 0.868 64 D CB 0.385 41.211 40.800 0.044 0.000 1.180 64 D HN 0.177 nan 8.370 nan 0.000 0.465 65 R N 0.966 121.489 120.500 0.038 0.000 2.663 65 R HA 0.404 4.744 4.340 0.001 0.000 0.267 65 R C -1.266 174.985 176.300 -0.081 0.000 1.038 65 R CA -1.091 55.018 56.100 0.016 0.000 0.886 65 R CB 0.534 30.942 30.300 0.180 0.000 1.249 65 R HN 0.235 nan 8.270 nan 0.000 0.463 66 W N 1.158 122.519 121.300 0.102 0.000 2.216 66 W HA 0.509 5.170 4.660 0.002 0.000 0.326 66 W C 0.280 176.884 176.519 0.142 0.000 1.319 66 W CA 0.233 57.635 57.345 0.094 0.000 1.213 66 W CB 1.093 30.589 29.460 0.060 0.000 1.171 66 W HN 0.734 nan 8.180 nan 0.000 0.557 67 A N 2.242 125.291 122.820 0.381 0.000 2.454 67 A HA 0.897 5.218 4.320 0.001 0.000 0.302 67 A C -0.729 177.009 177.584 0.257 0.000 1.079 67 A CA -0.908 51.341 52.037 0.353 0.000 0.731 67 A CB 0.934 20.127 19.000 0.321 0.000 1.299 67 A HN 0.774 nan 8.150 nan 0.000 0.413 68 A N 0.069 122.869 122.820 -0.033 0.000 2.351 68 A HA 0.467 4.788 4.320 0.001 0.000 0.257 68 A C 0.943 178.500 177.584 -0.046 0.000 1.087 68 A CA 0.371 52.290 52.037 -0.197 0.000 0.798 68 A CB 0.060 18.739 19.000 -0.535 0.000 1.033 68 A HN 1.037 nan 8.150 nan 0.000 0.488 69 E N 0.167 120.491 120.200 0.207 0.000 2.147 69 E HA -0.297 4.054 4.350 0.001 0.000 0.199 69 E C 0.948 177.726 176.600 0.297 0.000 1.005 69 E CA 2.169 58.830 56.400 0.435 0.000 0.810 69 E CB -0.098 29.850 29.700 0.414 0.000 0.736 69 E HN 0.883 nan 8.360 nan 0.000 0.460 70 D N -2.046 118.434 120.400 0.134 0.000 2.347 70 D HA -0.109 4.531 4.640 0.001 0.000 0.215 70 D C 0.945 177.484 176.300 0.399 0.000 0.976 70 D CA 0.803 54.941 54.000 0.230 0.000 0.884 70 D CB -0.349 40.561 40.800 0.184 0.000 0.915 70 D HN 0.457 nan 8.370 nan 0.000 0.526 71 H N -0.511 118.726 119.070 0.278 0.000 2.551 71 H HA 0.239 4.796 4.556 0.000 0.000 0.266 71 H C -0.109 175.414 175.328 0.324 0.000 0.977 71 H CA -0.448 55.815 56.048 0.358 0.000 1.163 71 H CB 0.610 30.531 29.762 0.265 0.000 1.381 71 H HN 0.032 nan 8.280 nan 0.000 0.581 72 V N 2.322 122.383 119.914 0.244 0.000 2.513 72 V HA 0.286 4.407 4.120 0.001 0.000 0.299 72 V C -0.242 175.826 176.094 -0.043 0.000 1.035 72 V CA -0.707 61.522 62.300 -0.118 0.000 0.889 72 V CB 2.457 33.914 31.823 -0.611 0.000 0.988 72 V HN 0.174 nan 8.190 nan 0.000 0.440 73 L N 3.614 124.748 121.223 -0.149 0.000 2.354 73 L HA 0.620 4.961 4.340 0.001 0.000 0.269 73 L C 0.272 177.154 176.870 0.020 0.000 1.005 73 L CA -0.814 54.063 54.840 0.061 0.000 0.819 73 L CB 2.176 44.221 42.059 -0.025 0.000 1.311 73 L HN 0.523 nan 8.230 nan 0.000 0.423 74 R N 0.802 121.470 120.500 0.279 0.000 2.623 74 R HA -0.003 4.337 4.340 0.001 0.000 0.271 74 R C -0.469 175.867 176.300 0.060 0.000 1.043 74 R CA -0.270 55.966 56.100 0.228 0.000 1.083 74 R CB 0.424 30.869 30.300 0.242 0.000 0.974 74 R HN 0.454 nan 8.270 nan 0.000 0.436 75 D N 2.694 123.110 120.400 0.026 0.000 2.383 75 D HA 0.024 4.664 4.640 0.001 0.000 0.245 75 D C -0.602 175.704 176.300 0.010 0.000 1.263 75 D CA 0.162 54.158 54.000 -0.006 0.000 0.936 75 D CB 0.290 41.080 40.800 -0.018 0.000 1.053 75 D HN 0.517 nan 8.370 nan 0.000 0.507 76 T N 0.091 114.650 114.554 0.007 0.000 2.907 76 T HA 0.294 4.644 4.350 0.001 0.000 0.290 76 T C 0.981 175.682 174.700 0.001 0.000 1.066 76 T CA -0.823 61.283 62.100 0.010 0.000 1.012 76 T CB 1.498 70.378 68.868 0.020 0.000 1.184 76 T HN -0.094 nan 8.240 nan 0.000 0.522 77 D N 0.442 120.844 120.400 0.002 0.000 2.133 77 D HA -0.162 4.478 4.640 0.001 0.000 0.192 77 D C 1.732 178.031 176.300 -0.002 0.000 1.001 77 D CA 1.913 55.913 54.000 -0.001 0.000 0.844 77 D CB -0.160 40.641 40.800 0.002 0.000 0.944 77 D HN 0.885 nan 8.370 nan 0.000 0.447 78 E N 0.180 120.382 120.200 0.004 0.000 2.058 78 E HA -0.193 4.157 4.350 0.001 0.000 0.194 78 E C 1.546 178.147 176.600 0.001 0.000 0.997 78 E CA 1.134 57.538 56.400 0.006 0.000 0.801 78 E CB 0.123 29.832 29.700 0.014 0.000 0.746 78 E HN 0.153 nan 8.360 nan 0.000 0.450 79 N N 0.194 118.891 118.700 -0.004 0.000 2.354 79 N HA -0.053 4.688 4.740 0.001 0.000 0.179 79 N C 1.674 177.157 175.510 -0.045 0.000 1.021 79 N CA 0.386 53.420 53.050 -0.025 0.000 0.887 79 N CB -0.136 38.333 38.487 -0.031 0.000 0.974 79 N HN 0.111 nan 8.380 nan 0.000 0.437 80 R N 1.367 121.847 120.500 -0.033 0.000 2.091 80 R HA 0.010 4.351 4.340 0.001 0.000 0.238 80 R C 2.113 178.394 176.300 -0.031 0.000 1.136 80 R CA 0.857 56.936 56.100 -0.035 0.000 0.959 80 R CB -0.471 29.815 30.300 -0.023 0.000 0.856 80 R HN 0.325 nan 8.270 nan 0.000 0.437 81 R N 0.301 120.790 120.500 -0.020 0.000 2.081 81 R HA -0.129 4.212 4.340 0.001 0.000 0.235 81 R C 2.317 178.607 176.300 -0.016 0.000 1.131 81 R CA 1.175 57.266 56.100 -0.014 0.000 0.960 81 R CB -0.477 29.820 30.300 -0.005 0.000 0.856 81 R HN 0.065 nan 8.270 nan 0.000 0.436 82 L N 1.287 122.500 121.223 -0.017 0.000 2.046 82 L HA -0.205 4.136 4.340 0.001 0.000 0.208 82 L C 2.428 179.276 176.870 -0.036 0.000 1.077 82 L CA 1.773 56.605 54.840 -0.013 0.000 0.747 82 L CB -0.589 41.468 42.059 -0.003 0.000 0.896 82 L HN 0.177 nan 8.230 nan 0.000 0.432 83 Q N -0.911 118.848 119.800 -0.068 0.000 2.112 83 Q HA -0.283 4.058 4.340 0.001 0.000 0.206 83 Q C 2.385 178.345 176.000 -0.068 0.000 0.987 83 Q CA 1.668 57.416 55.803 -0.092 0.000 0.858 83 Q CB -0.176 28.500 28.738 -0.103 0.000 0.905 83 Q HN 0.344 nan 8.270 nan 0.000 0.420 84 R N 0.563 121.036 120.500 -0.046 0.000 2.073 84 R HA -0.103 4.238 4.340 0.001 0.000 0.234 84 R C 2.107 178.390 176.300 -0.028 0.000 1.134 84 R CA 1.511 57.590 56.100 -0.036 0.000 0.952 84 R CB -0.222 30.063 30.300 -0.025 0.000 0.850 84 R HN 0.285 nan 8.270 nan 0.000 0.433 85 K N 0.510 120.898 120.400 -0.019 0.000 2.002 85 K HA -0.122 4.198 4.320 0.001 0.000 0.209 85 K C 2.324 178.919 176.600 -0.008 0.000 1.048 85 K CA 1.200 57.482 56.287 -0.008 0.000 0.930 85 K CB -0.489 32.012 32.500 0.003 0.000 0.714 85 K HN 0.210 nan 8.250 nan 0.000 0.438 86 L N 0.791 122.010 121.223 -0.008 0.000 2.042 86 L HA -0.195 4.146 4.340 0.001 0.000 0.210 86 L C 2.721 179.572 176.870 -0.031 0.000 1.076 86 L CA 1.237 56.074 54.840 -0.004 0.000 0.749 86 L CB -0.694 41.373 42.059 0.013 0.000 0.893 86 L HN 0.186 nan 8.230 nan 0.000 0.432 87 A N 1.229 124.017 122.820 -0.054 0.000 1.877 87 A HA -0.232 4.089 4.320 0.001 0.000 0.216 87 A C 2.348 179.907 177.584 -0.041 0.000 1.186 87 A CA 1.917 53.915 52.037 -0.066 0.000 0.620 87 A CB -0.579 18.374 19.000 -0.078 0.000 0.822 87 A HN 0.544 nan 8.150 nan 0.000 0.443 88 R N -0.252 120.230 120.500 -0.030 0.000 2.148 88 R HA -0.010 4.331 4.340 0.001 0.000 0.227 88 R C 1.984 178.275 176.300 -0.015 0.000 1.103 88 R CA 1.676 57.763 56.100 -0.021 0.000 0.983 88 R CB -0.370 29.920 30.300 -0.017 0.000 0.874 88 R HN 0.444 nan 8.270 nan 0.000 0.451 89 K N 0.667 121.058 120.400 -0.013 0.000 2.217 89 K HA 0.022 4.343 4.320 0.001 0.000 0.202 89 K C 1.883 178.477 176.600 -0.010 0.000 1.051 89 K CA 1.072 57.354 56.287 -0.008 0.000 0.952 89 K CB -0.052 32.446 32.500 -0.002 0.000 0.736 89 K HN 0.320 nan 8.250 nan 0.000 0.453 90 A N 0.623 123.434 122.820 -0.016 0.000 2.119 90 A HA 0.067 4.388 4.320 0.001 0.000 0.216 90 A C 0.575 178.151 177.584 -0.013 0.000 1.152 90 A CA 0.124 52.152 52.037 -0.016 0.000 0.708 90 A CB 0.053 19.036 19.000 -0.027 0.000 0.805 90 A HN 0.078 nan 8.150 nan 0.000 0.460 91 V N 0.861 120.766 119.914 -0.014 0.000 2.434 91 V HA 0.150 4.271 4.120 0.001 0.000 0.281 91 V C 1.433 177.523 176.094 -0.007 0.000 1.005 91 V CA 0.617 62.911 62.300 -0.011 0.000 1.089 91 V CB 0.293 32.109 31.823 -0.012 0.000 0.978 91 V HN 0.497 nan 8.190 nan 0.000 0.474 92 A N 5.552 128.369 122.820 -0.004 0.000 1.993 92 A HA 0.294 4.615 4.320 0.001 0.000 0.207 92 A C 1.133 178.716 177.584 -0.002 0.000 1.224 92 A CA 0.031 52.067 52.037 -0.002 0.000 0.749 92 A CB 0.053 19.053 19.000 -0.000 0.000 0.884 92 A HN 0.739 nan 8.150 nan 0.000 0.467 93 R N 0.000 120.499 120.500 -0.002 0.000 2.786 93 R HA 0.000 4.341 4.340 0.001 0.000 0.208 93 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 93 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 93 R HN 0.000 nan 8.270 nan 0.000 0.535