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 2qb9_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.045 52.037 0.014 0.000 0.836 1 A CB 0.000 19.010 19.000 0.016 0.000 0.831 2 K N 0.097 120.501 120.400 0.007 0.000 6.228 2 K HA -0.178 4.142 4.320 -0.000 0.000 0.581 2 K C 0.519 177.120 176.600 0.002 0.000 1.437 2 K CA 0.933 57.221 56.287 0.003 0.000 1.549 2 K CB -0.848 31.652 32.500 -0.000 0.000 1.807 2 K HN 0.681 nan 8.250 nan 0.000 0.358 3 Q N 1.450 121.252 119.800 0.004 0.000 2.012 3 Q HA -0.253 4.087 4.340 -0.000 0.000 0.211 3 Q C 2.053 178.054 176.000 0.001 0.000 1.009 3 Q CA 3.196 59.001 55.803 0.004 0.000 0.866 3 Q CB -0.195 28.545 28.738 0.004 0.000 0.945 3 Q HN 0.789 nan 8.270 nan 0.000 0.414 4 S N -0.742 114.958 115.700 -0.000 0.000 2.381 4 S HA -0.290 4.180 4.470 -0.000 0.000 0.230 4 S C 1.919 176.516 174.600 -0.005 0.000 1.052 4 S CA 1.790 59.989 58.200 -0.002 0.000 1.068 4 S CB -0.533 62.665 63.200 -0.002 0.000 0.918 4 S HN 0.331 nan 8.310 nan 0.000 0.448 5 M N 1.920 121.516 119.600 -0.006 0.000 2.086 5 M HA 0.018 4.498 4.480 -0.000 0.000 0.261 5 M C 2.158 178.450 176.300 -0.012 0.000 1.067 5 M CA 1.648 56.941 55.300 -0.011 0.000 1.116 5 M CB -1.037 31.555 32.600 -0.013 0.000 1.348 5 M HN 0.415 nan 8.290 nan 0.000 0.407 6 K N -0.378 120.017 120.400 -0.007 0.000 2.113 6 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 6 K C 1.915 178.512 176.600 -0.005 0.000 1.047 6 K CA 1.615 57.898 56.287 -0.005 0.000 0.928 6 K CB -0.322 32.179 32.500 0.002 0.000 0.716 6 K HN 0.363 nan 8.250 nan 0.000 0.446 7 A N 1.622 124.440 122.820 -0.004 0.000 1.933 7 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 7 A C 2.063 179.643 177.584 -0.006 0.000 1.175 7 A CA 1.219 53.255 52.037 -0.003 0.000 0.628 7 A CB -0.379 18.620 19.000 -0.002 0.000 0.814 7 A HN 0.219 nan 8.150 nan 0.000 0.444 8 R N -0.751 119.743 120.500 -0.009 0.000 2.097 8 R HA -0.227 4.113 4.340 -0.000 0.000 0.236 8 R C 2.294 178.586 176.300 -0.014 0.000 1.135 8 R CA 1.865 57.957 56.100 -0.013 0.000 0.934 8 R CB -0.405 29.885 30.300 -0.016 0.000 0.846 8 R HN 0.634 nan 8.270 nan 0.000 0.431 9 E N 0.382 120.571 120.200 -0.019 0.000 2.086 9 E HA -0.195 4.155 4.350 -0.000 0.000 0.200 9 E C 1.855 178.447 176.600 -0.013 0.000 1.012 9 E CA 1.872 58.258 56.400 -0.023 0.000 0.812 9 E CB -0.167 29.514 29.700 -0.032 0.000 0.743 9 E HN 0.136 nan 8.360 nan 0.000 0.453 10 V N 1.063 120.973 119.914 -0.007 0.000 2.287 10 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 10 V C 2.377 178.473 176.094 0.003 0.000 1.053 10 V CA 2.154 64.455 62.300 0.000 0.000 1.027 10 V CB -0.642 31.183 31.823 0.003 0.000 0.646 10 V HN 0.197 nan 8.190 nan 0.000 0.447 11 K N 0.438 120.839 120.400 0.001 0.000 2.002 11 K HA -0.121 4.199 4.320 -0.000 0.000 0.209 11 K C 2.238 178.841 176.600 0.004 0.000 1.048 11 K CA 1.451 57.739 56.287 0.002 0.000 0.930 11 K CB -0.574 31.924 32.500 -0.003 0.000 0.714 11 K HN 0.434 nan 8.250 nan 0.000 0.438 12 R N 0.731 121.231 120.500 0.001 0.000 2.170 12 R HA -0.107 4.233 4.340 -0.000 0.000 0.242 12 R C 2.293 178.605 176.300 0.020 0.000 1.145 12 R CA 0.999 57.103 56.100 0.007 0.000 0.984 12 R CB -0.551 29.750 30.300 0.002 0.000 0.869 12 R HN -0.003 nan 8.270 nan 0.000 0.455 13 V N 1.033 120.957 119.914 0.015 0.000 2.223 13 V HA -0.264 3.856 4.120 -0.000 0.000 0.244 13 V C 2.556 178.670 176.094 0.034 0.000 1.045 13 V CA 2.066 64.380 62.300 0.022 0.000 1.000 13 V CB -0.874 30.958 31.823 0.015 0.000 0.635 13 V HN 0.391 nan 8.190 nan 0.000 0.445 14 A N -0.148 122.690 122.820 0.029 0.000 1.883 14 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 14 A C 2.220 179.835 177.584 0.053 0.000 1.186 14 A CA 2.125 54.184 52.037 0.036 0.000 0.624 14 A CB -0.736 18.281 19.000 0.028 0.000 0.822 14 A HN 0.512 nan 8.150 nan 0.000 0.444 15 L N -0.792 120.458 121.223 0.046 0.000 2.051 15 L HA -0.302 4.038 4.340 -0.000 0.000 0.214 15 L C 3.076 179.996 176.870 0.083 0.000 1.076 15 L CA 1.447 56.317 54.840 0.050 0.000 0.758 15 L CB -0.635 41.424 42.059 0.000 0.000 0.890 15 L HN 0.465 nan 8.230 nan 0.000 0.433 16 A N -0.492 122.384 122.820 0.093 0.000 1.898 16 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 16 A C 1.952 179.620 177.584 0.140 0.000 1.181 16 A CA 1.760 53.887 52.037 0.149 0.000 0.620 16 A CB -0.463 18.616 19.000 0.131 0.000 0.819 16 A HN 0.405 nan 8.150 nan 0.000 0.442 17 D N -0.286 120.170 120.400 0.093 0.000 2.264 17 D HA -0.078 4.562 4.640 -0.000 0.000 0.208 17 D C 1.751 178.089 176.300 0.064 0.000 0.966 17 D CA 1.021 55.064 54.000 0.072 0.000 0.864 17 D CB -0.023 40.806 40.800 0.048 0.000 0.933 17 D HN 0.537 nan 8.370 nan 0.000 0.499 18 K N -0.265 120.184 120.400 0.082 0.000 2.017 18 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 18 K C 1.837 178.443 176.600 0.010 0.000 1.035 18 K CA 0.694 57.012 56.287 0.052 0.000 0.947 18 K CB -0.101 32.469 32.500 0.117 0.000 0.749 18 K HN 0.038 nan 8.250 nan 0.000 0.443 19 Y N 0.213 120.475 120.300 -0.062 0.000 2.460 19 Y HA -0.076 4.474 4.550 -0.000 0.000 0.249 19 Y C 2.149 178.046 175.900 -0.005 0.000 1.024 19 Y CA 0.852 58.886 58.100 -0.111 0.000 1.044 19 Y CB -0.840 37.436 38.460 -0.306 0.000 1.034 19 Y HN -0.096 nan 8.280 nan 0.000 0.470 20 F N 0.355 120.432 119.950 0.211 0.000 2.204 20 F HA -0.361 4.166 4.527 -0.000 0.000 0.301 20 F C 2.407 178.244 175.800 0.063 0.000 1.058 20 F CA 1.024 59.088 58.000 0.107 0.000 1.313 20 F CB -1.573 37.472 39.000 0.075 0.000 1.051 20 F HN 0.168 nan 8.300 nan 0.000 0.505 21 A N -0.603 122.359 122.820 0.237 0.000 1.903 21 A HA -0.243 4.077 4.320 -0.000 0.000 0.219 21 A C 2.008 179.650 177.584 0.097 0.000 1.191 21 A CA 2.184 54.299 52.037 0.131 0.000 0.638 21 A CB -0.472 18.580 19.000 0.086 0.000 0.823 21 A HN 0.430 nan 8.150 nan 0.000 0.451 22 K N -2.420 118.031 120.400 0.084 0.000 2.536 22 K HA 0.248 4.568 4.320 -0.000 0.000 0.203 22 K C 0.830 177.470 176.600 0.066 0.000 1.063 22 K CA -0.238 56.081 56.287 0.054 0.000 1.063 22 K CB 0.705 33.214 32.500 0.014 0.000 0.843 22 K HN 0.133 nan 8.250 nan 0.000 0.521 23 R N -0.671 119.910 120.500 0.135 0.000 2.435 23 R HA 0.244 4.584 4.340 -0.000 0.000 0.221 23 R C 1.223 177.683 176.300 0.267 0.000 0.885 23 R CA 0.327 56.526 56.100 0.165 0.000 1.018 23 R CB 0.595 30.985 30.300 0.151 0.000 1.259 23 R HN 0.032 nan 8.270 nan 0.000 0.597 24 A N 2.237 125.267 122.820 0.351 0.000 2.265 24 A HA -0.021 4.299 4.320 -0.000 0.000 0.213 24 A C 1.352 178.989 177.584 0.088 0.000 1.255 24 A CA 0.480 52.665 52.037 0.247 0.000 0.862 24 A CB -0.148 18.870 19.000 0.031 0.000 0.852 24 A HN 0.165 nan 8.150 nan 0.000 0.484 25 E N 0.614 120.871 120.200 0.095 0.000 2.122 25 E HA -0.163 4.187 4.350 -0.000 0.000 0.190 25 E C 2.106 178.733 176.600 0.045 0.000 0.977 25 E CA 0.977 57.408 56.400 0.051 0.000 0.820 25 E CB -1.043 28.683 29.700 0.044 0.000 0.770 25 E HN 0.780 nan 8.360 nan 0.000 0.462 26 L N 1.511 122.774 121.223 0.067 0.000 2.030 26 L HA -0.326 4.014 4.340 -0.000 0.000 0.222 26 L C 2.372 179.273 176.870 0.052 0.000 1.082 26 L CA 2.937 57.815 54.840 0.062 0.000 0.785 26 L CB -1.155 40.960 42.059 0.094 0.000 0.895 26 L HN 0.003 nan 8.230 nan 0.000 0.439 27 K N 1.823 122.255 120.400 0.054 0.000 2.074 27 K HA -0.088 4.232 4.320 -0.000 0.000 0.209 27 K C 2.055 178.666 176.600 0.019 0.000 1.048 27 K CA 1.751 58.059 56.287 0.036 0.000 0.926 27 K CB -1.264 31.242 32.500 0.010 0.000 0.713 27 K HN 0.441 nan 8.250 nan 0.000 0.444 28 A N 0.271 123.097 122.820 0.009 0.000 2.178 28 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 28 A C 1.766 179.353 177.584 0.004 0.000 1.157 28 A CA 1.320 53.359 52.037 0.002 0.000 0.689 28 A CB -0.619 18.380 19.000 -0.001 0.000 0.787 28 A HN 0.412 nan 8.150 nan 0.000 0.465 29 I N -2.633 117.942 120.570 0.009 0.000 4.021 29 I HA 0.139 4.309 4.170 -0.000 0.000 0.245 29 I C 1.664 177.781 176.117 0.001 0.000 1.093 29 I CA -0.232 61.068 61.300 -0.001 0.000 1.702 29 I CB -0.488 37.508 38.000 -0.008 0.000 1.597 29 I HN 0.064 nan 8.210 nan 0.000 0.443 30 I N 1.491 122.064 120.570 0.005 0.000 2.043 30 I HA -0.315 3.855 4.170 -0.000 0.000 0.231 30 I C 2.430 178.585 176.117 0.064 0.000 1.024 30 I CA 1.868 63.175 61.300 0.012 0.000 1.309 30 I CB -0.755 37.269 38.000 0.040 0.000 1.030 30 I HN 0.129 nan 8.210 nan 0.000 0.389 31 S N -0.445 115.307 115.700 0.087 0.000 2.571 31 S HA -0.141 4.329 4.470 -0.000 0.000 0.245 31 S C 0.533 175.168 174.600 0.058 0.000 0.976 31 S CA 0.652 58.907 58.200 0.091 0.000 0.954 31 S CB -0.959 62.287 63.200 0.076 0.000 0.756 31 S HN 0.562 nan 8.310 nan 0.000 0.535 32 D N 0.198 120.622 120.400 0.039 0.000 2.229 32 D HA 0.195 4.835 4.640 -0.000 0.000 0.249 32 D C -0.103 176.211 176.300 0.023 0.000 1.027 32 D CA -0.674 53.341 54.000 0.024 0.000 0.923 32 D CB 0.960 41.767 40.800 0.011 0.000 1.174 32 D HN -0.165 nan 8.370 nan 0.000 0.443 33 V N 4.118 124.043 119.914 0.018 0.000 2.568 33 V HA 0.027 4.147 4.120 -0.000 0.000 0.270 33 V C 0.188 176.286 176.094 0.006 0.000 0.963 33 V CA 0.856 63.166 62.300 0.016 0.000 1.161 33 V CB -1.431 30.400 31.823 0.012 0.000 0.969 33 V HN 0.525 nan 8.190 nan 0.000 0.464 34 N N 2.295 120.997 118.700 0.004 0.000 2.483 34 N HA 0.590 5.330 4.740 -0.000 0.000 0.153 34 N C 0.522 176.018 175.510 -0.023 0.000 1.848 34 N CA 0.089 53.129 53.050 -0.017 0.000 1.345 34 N CB 0.003 38.469 38.487 -0.034 0.000 0.966 34 N HN 0.581 nan 8.380 nan 0.000 0.590 41 W N 1.393 122.699 121.300 0.010 0.000 3.775 41 W HA 0.187 4.846 4.660 -0.000 0.000 0.315 41 W C -0.373 176.153 176.519 0.012 0.000 1.169 41 W CA -0.561 56.790 57.345 0.011 0.000 1.266 41 W CB 1.929 31.398 29.460 0.014 0.000 1.269 41 W HN 0.790 nan 8.180 nan 0.000 0.471 42 N N 2.745 121.315 118.700 -0.216 0.000 2.244 42 N HA -0.139 4.601 4.740 -0.000 0.000 0.183 42 N C 1.647 177.001 175.510 -0.261 0.000 1.016 42 N CA 1.975 54.895 53.050 -0.217 0.000 0.866 42 N CB 0.208 38.547 38.487 -0.247 0.000 0.980 42 N HN 0.557 nan 8.380 nan 0.000 0.430 43 A N 0.863 123.357 122.820 -0.543 0.000 1.851 43 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 43 A C 2.473 180.027 177.584 -0.050 0.000 1.195 43 A CA 1.667 53.503 52.037 -0.335 0.000 0.622 43 A CB -0.989 17.733 19.000 -0.462 0.000 0.831 43 A HN 0.159 nan 8.150 nan 0.000 0.444 44 V N -0.065 119.922 119.914 0.122 0.000 2.490 44 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 44 V C 2.466 178.627 176.094 0.112 0.000 1.061 44 V CA 1.713 64.127 62.300 0.191 0.000 1.064 44 V CB -0.757 31.242 31.823 0.295 0.000 0.670 44 V HN 0.617 nan 8.190 nan 0.000 0.461 45 L N -0.154 121.113 121.223 0.073 0.000 2.191 45 L HA -0.139 4.201 4.340 -0.000 0.000 0.212 45 L C 2.214 179.102 176.870 0.029 0.000 1.103 45 L CA 1.591 56.459 54.840 0.047 0.000 0.769 45 L CB -0.187 41.884 42.059 0.020 0.000 0.908 45 L HN 0.213 nan 8.230 nan 0.000 0.438 46 K N -0.848 119.559 120.400 0.012 0.000 2.353 46 K HA 0.090 4.410 4.320 -0.000 0.000 0.195 46 K C 1.639 178.255 176.600 0.025 0.000 1.031 46 K CA 0.149 56.439 56.287 0.006 0.000 1.079 46 K CB 0.202 32.688 32.500 -0.022 0.000 0.857 46 K HN 0.215 nan 8.250 nan 0.000 0.535 47 L N 2.383 123.635 121.223 0.049 0.000 2.141 47 L HA -0.154 4.186 4.340 -0.000 0.000 0.209 47 L C 1.479 178.393 176.870 0.074 0.000 1.094 47 L CA 1.763 56.642 54.840 0.066 0.000 0.763 47 L CB -0.472 41.646 42.059 0.098 0.000 0.908 47 L HN 0.084 nan 8.230 nan 0.000 0.437 48 Q N -0.997 118.863 119.800 0.100 0.000 2.594 48 Q HA -0.036 4.304 4.340 -0.000 0.000 0.219 48 Q C 0.253 176.298 176.000 0.075 0.000 0.980 48 Q CA 0.700 56.588 55.803 0.141 0.000 0.962 48 Q CB -2.071 26.781 28.738 0.190 0.000 0.987 48 Q HN 0.359 nan 8.270 nan 0.000 0.553 49 T N 1.752 116.324 114.554 0.030 0.000 3.364 49 T HA 0.511 4.861 4.350 -0.000 0.000 0.323 49 T C 0.506 175.179 174.700 -0.046 0.000 1.323 49 T CA -0.021 62.077 62.100 -0.004 0.000 1.073 49 T CB -0.300 68.566 68.868 -0.002 0.000 1.150 49 T HN 0.578 nan 8.240 nan 0.000 0.727 50 L N 0.792 121.955 121.223 -0.101 0.000 1.998 50 L HA 0.252 4.591 4.340 -0.000 0.000 0.230 50 L C -1.282 175.390 176.870 -0.329 0.000 1.211 50 L CA -0.619 54.113 54.840 -0.180 0.000 1.390 50 L CB -0.877 41.083 42.059 -0.165 0.000 2.641 50 L HN 0.178 nan 8.230 nan 0.000 0.506 51 P HA 0.023 nan 4.420 nan 0.000 0.214 51 P C 1.052 178.180 177.300 -0.286 0.000 1.167 51 P CA 1.332 64.080 63.100 -0.587 0.000 0.882 51 P CB 0.153 31.261 31.700 -0.988 0.000 0.777 52 R N 0.156 120.592 120.500 -0.106 0.000 3.902 52 R HA -0.260 4.080 4.340 -0.000 0.000 0.356 52 R C 1.383 177.700 176.300 0.027 0.000 0.284 52 R CA 2.597 58.694 56.100 -0.007 0.000 1.171 52 R CB -2.380 27.893 30.300 -0.046 0.000 0.939 52 R HN 0.099 nan 8.270 nan 0.000 0.580 53 D N -0.392 119.997 120.400 -0.019 0.000 2.315 53 D HA -0.090 4.550 4.640 -0.000 0.000 0.211 53 D C 1.561 177.877 176.300 0.027 0.000 0.977 53 D CA 1.589 55.590 54.000 0.000 0.000 0.894 53 D CB -0.226 40.560 40.800 -0.023 0.000 0.910 53 D HN 0.419 nan 8.370 nan 0.000 0.490 54 S N -0.681 115.010 115.700 -0.015 0.000 2.500 54 S HA -0.051 4.419 4.470 -0.000 0.000 0.239 54 S C 0.943 175.754 174.600 0.351 0.000 0.989 54 S CA 0.043 58.249 58.200 0.009 0.000 0.951 54 S CB -0.088 62.905 63.200 -0.345 0.000 0.759 54 S HN 0.010 nan 8.310 nan 0.000 0.523 55 S N 2.951 118.901 115.700 0.416 0.000 2.572 55 S HA 0.187 4.656 4.470 -0.000 0.000 0.279 55 S C -1.144 173.550 174.600 0.157 0.000 1.341 55 S CA -0.781 57.640 58.200 0.368 0.000 1.043 55 S CB 1.169 64.487 63.200 0.196 0.000 0.887 55 S HN 0.466 nan 8.310 nan 0.000 0.516 56 P HA -0.012 nan 4.420 nan 0.000 0.214 56 P C 0.369 177.669 177.300 -0.000 0.000 1.162 56 P CA 0.766 63.879 63.100 0.021 0.000 0.871 56 P CB -0.061 31.626 31.700 -0.022 0.000 0.783 57 S N 0.368 116.056 115.700 -0.019 0.000 3.188 57 S HA 0.117 4.587 4.470 -0.000 0.000 0.257 57 S C 1.113 175.705 174.600 -0.012 0.000 1.163 57 S CA 0.183 58.370 58.200 -0.021 0.000 1.259 57 S CB -0.927 62.255 63.200 -0.030 0.000 0.995 57 S HN 0.219 nan 8.310 nan 0.000 0.474 58 R N -0.172 120.325 120.500 -0.005 0.000 2.531 58 R HA 0.173 4.513 4.340 -0.000 0.000 0.316 58 R C 0.349 176.636 176.300 -0.021 0.000 0.955 58 R CA -0.097 56.000 56.100 -0.006 0.000 1.120 58 R CB 0.553 30.861 30.300 0.014 0.000 1.361 58 R HN 0.445 nan 8.270 nan 0.000 0.534 59 Q N 1.188 120.970 119.800 -0.030 0.000 2.308 59 Q HA 0.219 4.559 4.340 -0.000 0.000 0.207 59 Q C 0.418 176.368 176.000 -0.083 0.000 1.035 59 Q CA -0.113 55.659 55.803 -0.052 0.000 1.008 59 Q CB 0.762 29.468 28.738 -0.052 0.000 1.168 59 Q HN 0.162 nan 8.270 nan 0.000 0.565 60 R N -0.459 119.968 120.500 -0.122 0.000 2.517 60 R HA 0.183 4.523 4.340 -0.000 0.000 0.434 60 R C -0.279 175.856 176.300 -0.275 0.000 0.884 60 R CA 0.033 56.033 56.100 -0.166 0.000 1.090 60 R CB -0.333 29.887 30.300 -0.133 0.000 1.601 60 R HN 0.738 nan 8.270 nan 0.000 0.579 61 N N 1.615 120.115 118.700 -0.334 0.000 3.347 61 N HA -0.365 4.375 4.740 -0.000 0.000 0.188 61 N C -1.027 174.259 175.510 -0.372 0.000 0.246 61 N CA 2.671 55.386 53.050 -0.558 0.000 2.183 61 N CB -0.859 36.783 38.487 -1.409 0.000 1.294 61 N HN 0.544 nan 8.380 nan 0.000 0.397 62 R N -1.812 118.469 120.500 -0.365 0.000 1.008 62 R HA -0.167 4.173 4.340 -0.000 0.000 0.429 62 R C -0.505 175.864 176.300 0.114 0.000 1.364 62 R CA 0.485 56.537 56.100 -0.080 0.000 1.225 62 R CB -1.479 28.789 30.300 -0.053 0.000 3.501 62 R HN 0.744 nan 8.270 nan 0.000 0.510 63 C N 3.215 122.642 119.300 0.211 0.000 2.517 63 C HA 0.026 4.486 4.460 -0.000 0.000 0.403 63 C C 2.152 177.248 174.990 0.177 0.000 1.467 63 C CA 0.241 59.411 59.018 0.253 0.000 1.542 63 C CB -0.105 27.730 27.740 0.159 0.000 2.482 63 C HN 0.828 nan 8.230 nan 0.000 0.610 64 R N 2.930 123.556 120.500 0.209 0.000 2.154 64 R HA -0.154 4.186 4.340 -0.000 0.000 0.248 64 R C 2.038 178.391 176.300 0.088 0.000 1.155 64 R CA 2.278 58.461 56.100 0.138 0.000 0.979 64 R CB -0.206 30.176 30.300 0.137 0.000 0.869 64 R HN 0.925 nan 8.270 nan 0.000 0.452 65 Q N -1.655 118.194 119.800 0.082 0.000 1.940 65 Q HA -0.006 4.334 4.340 -0.000 0.000 0.200 65 Q C 2.035 178.065 176.000 0.050 0.000 0.977 65 Q CA 2.166 58.003 55.803 0.056 0.000 0.841 65 Q CB -0.131 28.634 28.738 0.045 0.000 0.901 65 Q HN 0.478 nan 8.270 nan 0.000 0.446 66 T N -3.493 111.093 114.554 0.054 0.000 2.668 66 T HA 0.170 4.520 4.350 -0.000 0.000 0.258 66 T C 1.334 176.063 174.700 0.048 0.000 1.051 66 T CA 0.932 63.060 62.100 0.046 0.000 1.155 66 T CB -0.361 68.534 68.868 0.046 0.000 0.864 66 T HN 0.541 nan 8.240 nan 0.000 0.413 67 G N 0.810 109.649 108.800 0.065 0.000 2.200 67 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.145 67 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.145 67 G C 0.040 174.969 174.900 0.047 0.000 1.021 67 G CA -0.478 44.653 45.100 0.052 0.000 0.720 67 G HN 0.562 nan 8.290 nan 0.000 0.494 68 R N 1.289 121.835 120.500 0.077 0.000 2.638 68 R HA 0.087 4.427 4.340 -0.000 0.000 0.351 68 R C -0.963 175.373 176.300 0.061 0.000 0.871 68 R CA -0.101 56.047 56.100 0.080 0.000 1.091 68 R CB 0.666 31.037 30.300 0.118 0.000 0.900 68 R HN 0.192 nan 8.270 nan 0.000 0.405 69 P HA -0.147 nan 4.420 nan 0.000 0.236 69 P C 0.027 177.214 177.300 -0.187 0.000 1.172 69 P CA 1.299 64.313 63.100 -0.144 0.000 0.759 69 P CB 0.298 31.868 31.700 -0.216 0.000 0.843 70 H N 0.185 119.291 119.070 0.059 0.000 5.067 70 H HA 0.280 4.836 4.556 -0.000 0.000 0.118 70 H C 0.977 176.383 175.328 0.131 0.000 1.355 70 H CA 0.308 56.400 56.048 0.073 0.000 0.741 70 H CB -0.834 28.961 29.762 0.055 0.000 1.615 70 H HN -0.086 nan 8.280 nan 0.000 0.266 71 G N 1.338 110.309 108.800 0.284 0.000 2.249 71 G HA2 0.035 3.995 3.960 -0.000 0.000 0.281 71 G HA3 0.035 3.995 3.960 -0.000 0.000 0.281 71 G C -0.700 174.351 174.900 0.252 0.000 0.862 71 G CA 0.651 45.871 45.100 0.200 0.000 1.237 71 G HN 0.208 nan 8.290 nan 0.000 0.340 72 F N 2.671 122.673 119.950 0.087 0.000 2.588 72 F HA 0.698 5.225 4.527 -0.000 0.000 0.314 72 F C -0.750 175.104 175.800 0.090 0.000 1.069 72 F CA -1.433 56.616 58.000 0.082 0.000 0.931 72 F CB 1.769 40.807 39.000 0.064 0.000 1.260 72 F HN 0.184 nan 8.300 nan 0.000 0.465 73 L N 6.811 127.577 121.223 -0.761 0.000 2.427 73 L HA 0.441 4.781 4.340 -0.000 0.000 0.264 73 L C 0.906 177.393 176.870 -0.638 0.000 0.989 73 L CA -0.692 53.908 54.840 -0.400 0.000 0.865 73 L CB 1.756 43.785 42.059 -0.050 0.000 1.209 73 L HN 0.762 nan 8.230 nan 0.000 0.430 74 R N 0.922 121.292 120.500 -0.218 0.000 2.174 74 R HA -0.281 4.059 4.340 -0.000 0.000 0.253 74 R C 1.913 178.127 176.300 -0.143 0.000 1.165 74 R CA 1.933 58.046 56.100 0.023 0.000 0.984 74 R CB -0.114 30.268 30.300 0.138 0.000 0.873 74 R HN 0.418 nan 8.270 nan 0.000 0.456 75 K N 0.901 121.139 120.400 -0.271 0.000 1.978 75 K HA -0.149 4.171 4.320 -0.000 0.000 0.214 75 K C 1.554 177.849 176.600 -0.508 0.000 1.049 75 K CA 1.870 57.876 56.287 -0.467 0.000 0.939 75 K CB -0.459 31.573 32.500 -0.780 0.000 0.721 75 K HN 0.138 nan 8.250 nan 0.000 0.441 76 F N -0.419 119.435 119.950 -0.159 0.000 2.664 76 F HA 0.264 4.791 4.527 -0.000 0.000 0.296 76 F C 1.569 177.270 175.800 -0.164 0.000 1.125 76 F CA 0.469 58.386 58.000 -0.138 0.000 1.444 76 F CB -0.033 38.888 39.000 -0.132 0.000 1.114 76 F HN 0.372 nan 8.300 nan 0.000 0.576 77 G N 0.966 109.657 108.800 -0.182 0.000 2.168 77 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.257 77 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.257 77 G C -0.295 174.561 174.900 -0.073 0.000 0.997 77 G CA 0.096 45.107 45.100 -0.148 0.000 0.708 77 G HN 0.201 nan 8.290 nan 0.000 0.520 78 L N 0.328 121.436 121.223 -0.191 0.000 2.309 78 L HA 0.783 5.123 4.340 -0.000 0.000 0.261 78 L C 1.095 177.929 176.870 -0.060 0.000 1.021 78 L CA -0.215 54.607 54.840 -0.030 0.000 0.823 78 L CB 1.720 43.778 42.059 -0.001 0.000 1.366 78 L HN 0.415 nan 8.230 nan 0.000 0.423 79 S N -0.016 115.724 115.700 0.067 0.000 2.589 79 S HA 0.176 4.646 4.470 -0.000 0.000 0.265 79 S C 1.205 175.820 174.600 0.025 0.000 1.342 79 S CA 0.099 58.356 58.200 0.096 0.000 1.005 79 S CB 0.401 63.668 63.200 0.110 0.000 0.909 79 S HN 0.707 nan 8.310 nan 0.000 0.555 80 R N 0.819 121.345 120.500 0.043 0.000 2.154 80 R HA -0.159 4.181 4.340 -0.000 0.000 0.248 80 R C 1.666 177.957 176.300 -0.015 0.000 1.155 80 R CA 2.085 58.192 56.100 0.012 0.000 0.979 80 R CB -0.920 29.400 30.300 0.034 0.000 0.869 80 R HN 0.755 nan 8.270 nan 0.000 0.452 81 I N 0.906 121.477 120.570 0.001 0.000 2.141 81 I HA -0.190 3.980 4.170 -0.000 0.000 0.236 81 I C 2.011 178.108 176.117 -0.033 0.000 1.071 81 I CA 1.012 62.305 61.300 -0.012 0.000 1.345 81 I CB -0.424 37.580 38.000 0.006 0.000 1.066 81 I HN 0.042 nan 8.210 nan 0.000 0.406 82 K N 1.173 121.560 120.400 -0.022 0.000 2.052 82 K HA -0.175 4.145 4.320 -0.000 0.000 0.215 82 K C 2.133 178.683 176.600 -0.083 0.000 1.053 82 K CA 1.316 57.583 56.287 -0.034 0.000 0.934 82 K CB -1.405 31.089 32.500 -0.009 0.000 0.717 82 K HN 0.218 nan 8.250 nan 0.000 0.450 83 V N 1.484 121.323 119.914 -0.126 0.000 2.277 83 V HA -0.301 3.819 4.120 -0.000 0.000 0.253 83 V C 2.713 178.657 176.094 -0.250 0.000 1.067 83 V CA 2.398 64.539 62.300 -0.266 0.000 1.047 83 V CB -0.554 31.056 31.823 -0.354 0.000 0.649 83 V HN 0.391 nan 8.190 nan 0.000 0.447 84 R N -0.103 120.299 120.500 -0.163 0.000 2.062 84 R HA -0.177 4.163 4.340 -0.000 0.000 0.229 84 R C 2.397 178.643 176.300 -0.090 0.000 1.128 84 R CA 1.815 57.842 56.100 -0.122 0.000 0.960 84 R CB -0.279 29.973 30.300 -0.080 0.000 0.855 84 R HN 0.638 nan 8.270 nan 0.000 0.432 85 E N -0.484 119.675 120.200 -0.069 0.000 2.209 85 E HA -0.191 4.159 4.350 -0.000 0.000 0.196 85 E C 1.412 177.982 176.600 -0.050 0.000 0.993 85 E CA 1.317 57.688 56.400 -0.047 0.000 0.819 85 E CB 0.056 29.737 29.700 -0.032 0.000 0.745 85 E HN 0.508 nan 8.360 nan 0.000 0.477 86 A N 0.444 123.222 122.820 -0.070 0.000 1.920 86 A HA 0.281 4.601 4.320 -0.000 0.000 0.209 86 A C 2.334 179.873 177.584 -0.076 0.000 1.229 86 A CA 0.796 52.795 52.037 -0.063 0.000 0.671 86 A CB -0.586 18.376 19.000 -0.063 0.000 0.886 86 A HN 0.318 nan 8.150 nan 0.000 0.461 87 A N -0.288 122.458 122.820 -0.123 0.000 1.971 87 A HA -0.243 4.077 4.320 -0.000 0.000 0.222 87 A C 2.108 179.648 177.584 -0.073 0.000 1.182 87 A CA 2.300 54.261 52.037 -0.126 0.000 0.649 87 A CB -0.570 18.314 19.000 -0.194 0.000 0.818 87 A HN 0.424 nan 8.150 nan 0.000 0.458 88 M N -0.998 118.565 119.600 -0.062 0.000 2.254 88 M HA -0.015 4.465 4.480 -0.000 0.000 0.265 88 M C 1.921 178.204 176.300 -0.028 0.000 1.066 88 M CA 1.155 56.431 55.300 -0.040 0.000 1.123 88 M CB -1.058 31.520 32.600 -0.036 0.000 1.388 88 M HN 0.405 nan 8.290 nan 0.000 0.425 89 R N -0.008 120.474 120.500 -0.029 0.000 2.323 89 R HA 0.161 4.501 4.340 -0.000 0.000 0.198 89 R C 0.855 177.146 176.300 -0.015 0.000 0.988 89 R CA 0.565 56.654 56.100 -0.019 0.000 1.041 89 R CB -0.158 30.132 30.300 -0.018 0.000 0.926 89 R HN 0.564 nan 8.270 nan 0.000 0.476 90 G N 1.507 110.295 108.800 -0.019 0.000 2.204 90 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 90 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 90 G C 0.472 175.368 174.900 -0.007 0.000 1.062 90 G CA 0.106 45.200 45.100 -0.011 0.000 0.798 90 G HN 0.269 nan 8.290 nan 0.000 0.496 91 E N -0.700 119.491 120.200 -0.014 0.000 2.060 91 E HA 0.096 4.446 4.350 -0.000 0.000 0.189 91 E C 1.374 177.979 176.600 0.009 0.000 0.974 91 E CA 0.533 56.930 56.400 -0.005 0.000 0.808 91 E CB 0.210 29.902 29.700 -0.013 0.000 0.768 91 E HN 0.624 nan 8.360 nan 0.000 0.453 92 I N 4.119 124.690 120.570 0.002 0.000 2.441 92 I HA 0.075 4.245 4.170 -0.000 0.000 0.287 92 I C -2.018 174.132 176.117 0.054 0.000 1.049 92 I CA -1.958 59.370 61.300 0.047 0.000 1.381 92 I CB 0.445 38.466 38.000 0.034 0.000 1.409 92 I HN -0.130 nan 8.210 nan 0.000 0.523 93 P HA 0.169 nan 4.420 nan 0.000 0.276 93 P C 0.645 177.982 177.300 0.063 0.000 1.230 93 P CA -0.088 63.043 63.100 0.052 0.000 0.776 93 P CB 1.125 32.850 31.700 0.043 0.000 0.888 94 G N 1.691 110.517 108.800 0.044 0.000 2.180 94 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.263 94 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.263 94 G C -0.231 174.705 174.900 0.060 0.000 0.989 94 G CA 0.239 45.366 45.100 0.044 0.000 0.692 94 G HN 0.605 nan 8.290 nan 0.000 0.526 95 L N 0.733 121.996 121.223 0.066 0.000 2.265 95 L HA 0.808 5.148 4.340 -0.000 0.000 0.289 95 L C 0.119 177.004 176.870 0.025 0.000 1.033 95 L CA -0.637 54.243 54.840 0.066 0.000 0.814 95 L CB 0.820 42.919 42.059 0.067 0.000 1.203 95 L HN 0.465 nan 8.230 nan 0.000 0.423 96 K N 3.022 123.440 120.400 0.031 0.000 2.522 96 K HA 0.546 4.866 4.320 -0.000 0.000 0.275 96 K C -1.144 175.477 176.600 0.034 0.000 1.006 96 K CA -1.089 55.211 56.287 0.022 0.000 0.890 96 K CB 1.048 33.563 32.500 0.025 0.000 1.475 96 K HN 0.120 nan 8.250 nan 0.000 0.441 97 K N 1.299 121.716 120.400 0.029 0.000 2.402 97 K HA 0.112 4.432 4.320 -0.000 0.000 0.279 97 K C 0.056 176.703 176.600 0.078 0.000 1.082 97 K CA 0.185 56.497 56.287 0.041 0.000 1.080 97 K CB 0.465 32.979 32.500 0.024 0.000 0.899 97 K HN 0.695 nan 8.250 nan 0.000 0.469 98 A N 2.818 125.712 122.820 0.122 0.000 2.313 98 A HA 0.465 4.785 4.320 -0.000 0.000 0.261 98 A C 0.033 177.769 177.584 0.254 0.000 1.090 98 A CA -0.199 51.966 52.037 0.213 0.000 0.807 98 A CB 0.373 19.546 19.000 0.288 0.000 1.055 98 A HN 0.785 nan 8.150 nan 0.000 0.492 99 S N -1.011 114.926 115.700 0.395 0.000 2.606 99 S HA 0.620 5.090 4.470 -0.000 0.000 0.290 99 S C -0.973 173.896 174.600 0.449 0.000 1.103 99 S CA -0.228 58.125 58.200 0.255 0.000 0.870 99 S CB -0.229 63.018 63.200 0.078 0.000 1.077 99 S HN 2.214 nan 8.310 nan 0.000 0.448 100 W N 0.000 121.301 121.300 0.002 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.346 57.345 0.003 0.000 1.226 100 W CB 0.000 29.462 29.460 0.003 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535