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 1kc8_1_T DATA FIRST_RESID 1 DATA SEQUENCE SWDVIKHPHV TEKAMNDMDF QNKLQFAVDD RASKGEVADA VEEQYDVTVE DATA SEQUENCE QVNTQNTMDG EKKAVVRLSE DDDAQEVASR I 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 0.000 174.622 174.600 0.036 0.000 1.055 1 S CA 0.000 58.197 58.200 -0.006 0.000 1.107 1 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 2 W N 3.512 124.810 121.300 -0.003 0.000 2.261 2 W HA 0.569 5.229 4.660 0.000 0.000 0.323 2 W C -0.762 175.753 176.519 -0.007 0.000 1.243 2 W CA -0.412 56.932 57.345 -0.003 0.000 1.210 2 W CB 0.006 29.464 29.460 -0.003 0.000 1.149 2 W HN 0.503 nan 8.180 nan 0.000 0.562 3 D N 1.795 122.319 120.400 0.206 0.000 2.253 3 D HA 0.139 4.779 4.640 0.000 0.000 0.249 3 D C 1.220 177.664 176.300 0.239 0.000 1.049 3 D CA -0.481 53.566 54.000 0.077 0.000 0.929 3 D CB 2.863 43.702 40.800 0.065 0.000 1.176 3 D HN 0.115 nan 8.370 nan 0.000 0.437 4 V N 1.516 121.489 119.914 0.098 0.000 2.244 4 V HA -0.115 4.005 4.120 0.000 0.000 0.244 4 V C 1.295 177.455 176.094 0.111 0.000 1.042 4 V CA 1.016 63.423 62.300 0.179 0.000 1.006 4 V CB -0.169 31.680 31.823 0.044 0.000 0.641 4 V HN 0.478 nan 8.190 nan 0.000 0.446 5 I N 0.391 120.975 120.570 0.024 0.000 2.395 5 I HA 0.122 4.292 4.170 0.000 0.000 0.289 5 I C 1.155 177.304 176.117 0.055 0.000 1.023 5 I CA 0.211 61.504 61.300 -0.012 0.000 1.350 5 I CB 1.138 39.089 38.000 -0.082 0.000 1.409 5 I HN 0.135 nan 8.210 nan 0.000 0.507 6 K N 3.957 124.380 120.400 0.037 0.000 2.190 6 K HA 0.125 4.445 4.320 0.000 0.000 0.202 6 K C -0.435 176.252 176.600 0.145 0.000 1.045 6 K CA 0.536 56.855 56.287 0.052 0.000 0.976 6 K CB 0.312 32.784 32.500 -0.046 0.000 0.849 6 K HN 0.815 nan 8.250 nan 0.000 0.468 7 H N -3.261 115.937 119.070 0.213 0.000 2.934 7 H HA 0.261 4.817 4.556 0.000 0.000 0.280 7 H C -3.289 172.215 175.328 0.293 0.000 1.416 7 H CA -1.880 54.306 56.048 0.231 0.000 1.233 7 H CB 0.282 30.129 29.762 0.142 0.000 1.857 7 H HN -0.249 nan 8.280 nan 0.000 0.490 8 P HA 0.090 nan 4.420 nan 0.000 0.276 8 P C -0.645 176.786 177.300 0.219 0.000 1.235 8 P CA 0.006 63.186 63.100 0.134 0.000 0.772 8 P CB 0.286 31.996 31.700 0.017 0.000 0.871 9 H N 3.928 122.991 119.070 -0.011 0.000 2.911 9 H HA 0.242 4.798 4.556 0.000 0.000 0.273 9 H C -0.865 174.439 175.328 -0.041 0.000 1.157 9 H CA -0.294 55.775 56.048 0.035 0.000 1.402 9 H CB 0.395 30.153 29.762 -0.007 0.000 1.463 9 H HN 0.118 nan 8.280 nan 0.000 0.475 10 V N 6.754 126.513 119.914 -0.259 0.000 2.311 10 V HA 0.410 4.530 4.120 0.000 0.000 0.275 10 V C -0.524 175.412 176.094 -0.263 0.000 1.022 10 V CA 0.086 62.256 62.300 -0.217 0.000 0.830 10 V CB 1.010 32.753 31.823 -0.133 0.000 1.012 10 V HN 0.942 nan 8.190 nan 0.000 0.452 11 T N 1.379 115.804 114.554 -0.215 0.000 2.843 11 T HA 0.517 4.867 4.350 0.000 0.000 0.302 11 T C 0.634 175.275 174.700 -0.099 0.000 1.232 11 T CA -0.148 61.856 62.100 -0.159 0.000 1.009 11 T CB 1.743 70.517 68.868 -0.156 0.000 1.254 11 T HN 0.471 nan 8.240 nan 0.000 0.504 12 E N 0.998 121.152 120.200 -0.078 0.000 2.086 12 E HA -0.212 4.138 4.350 0.000 0.000 0.205 12 E C 1.875 178.427 176.600 -0.080 0.000 1.027 12 E CA 1.809 58.164 56.400 -0.075 0.000 0.830 12 E CB -0.202 29.465 29.700 -0.055 0.000 0.751 12 E HN 0.741 nan 8.360 nan 0.000 0.456 13 K N 0.364 120.736 120.400 -0.048 0.000 2.147 13 K HA -0.105 4.215 4.320 0.000 0.000 0.205 13 K C 2.104 178.674 176.600 -0.049 0.000 1.049 13 K CA 1.193 57.457 56.287 -0.039 0.000 0.936 13 K CB -0.157 32.343 32.500 0.002 0.000 0.722 13 K HN 0.196 nan 8.250 nan 0.000 0.446 14 A N 0.751 123.551 122.820 -0.034 0.000 1.969 14 A HA -0.125 4.195 4.320 0.000 0.000 0.218 14 A C 2.011 179.532 177.584 -0.105 0.000 1.169 14 A CA 1.129 53.141 52.037 -0.043 0.000 0.635 14 A CB -0.300 18.689 19.000 -0.017 0.000 0.810 14 A HN 0.242 nan 8.150 nan 0.000 0.445 15 M N 0.497 120.020 119.600 -0.129 0.000 2.086 15 M HA -0.105 4.375 4.480 0.000 0.000 0.261 15 M C 1.654 177.803 176.300 -0.252 0.000 1.067 15 M CA 1.203 56.402 55.300 -0.169 0.000 1.116 15 M CB -1.746 30.756 32.600 -0.162 0.000 1.348 15 M HN 0.398 nan 8.290 nan 0.000 0.407 16 N N 0.969 119.495 118.700 -0.291 0.000 2.149 16 N HA -0.166 4.574 4.740 0.000 0.000 0.188 16 N C 1.265 176.587 175.510 -0.314 0.000 1.019 16 N CA 1.438 54.206 53.050 -0.470 0.000 0.857 16 N CB -0.472 37.822 38.487 -0.322 0.000 0.997 16 N HN 0.353 nan 8.380 nan 0.000 0.426 17 D N 0.457 120.767 120.400 -0.151 0.000 2.144 17 D HA -0.066 4.574 4.640 0.000 0.000 0.200 17 D C 1.955 178.219 176.300 -0.060 0.000 0.978 17 D CA 0.462 54.423 54.000 -0.065 0.000 0.833 17 D CB -0.088 40.685 40.800 -0.045 0.000 0.961 17 D HN 0.247 nan 8.370 nan 0.000 0.470 18 M N 0.220 119.758 119.600 -0.104 0.000 2.123 18 M HA -0.131 4.349 4.480 0.000 0.000 0.263 18 M C 0.883 177.150 176.300 -0.054 0.000 1.069 18 M CA 1.503 56.753 55.300 -0.083 0.000 1.133 18 M CB 0.193 32.727 32.600 -0.109 0.000 1.356 18 M HN -0.170 nan 8.290 nan 0.000 0.415 19 D N -0.115 120.212 120.400 -0.122 0.000 2.123 19 D HA -0.085 4.555 4.640 0.000 0.000 0.200 19 D C 1.727 178.180 176.300 0.254 0.000 0.976 19 D CA 1.483 55.462 54.000 -0.034 0.000 0.831 19 D CB -0.216 40.453 40.800 -0.218 0.000 0.974 19 D HN 0.496 nan 8.370 nan 0.000 0.469 20 F N -0.045 119.898 119.950 -0.011 0.000 2.717 20 F HA 0.192 4.719 4.527 0.000 0.000 0.295 20 F C 1.890 177.686 175.800 -0.007 0.000 1.117 20 F CA -0.043 57.952 58.000 -0.008 0.000 1.361 20 F CB 0.585 39.581 39.000 -0.006 0.000 1.112 20 F HN -0.208 nan 8.300 nan 0.000 0.594 21 Q N -0.306 119.590 119.800 0.161 0.000 2.140 21 Q HA 0.068 4.408 4.340 0.000 0.000 0.227 21 Q C -0.292 175.739 176.000 0.052 0.000 0.798 21 Q CA -0.123 55.735 55.803 0.091 0.000 0.987 21 Q CB 0.635 29.416 28.738 0.072 0.000 1.161 21 Q HN 0.175 nan 8.270 nan 0.000 0.480 22 N N 1.756 120.483 118.700 0.044 0.000 2.740 22 N HA -0.163 4.577 4.740 0.000 0.000 0.248 22 N C -1.420 174.095 175.510 0.008 0.000 1.062 22 N CA 0.878 53.941 53.050 0.023 0.000 0.704 22 N CB -0.542 37.963 38.487 0.030 0.000 0.968 22 N HN 0.174 nan 8.380 nan 0.000 0.547 23 K N 0.096 120.492 120.400 -0.007 0.000 2.203 23 K HA 0.616 4.936 4.320 0.000 0.000 0.251 23 K C -0.338 176.224 176.600 -0.064 0.000 0.944 23 K CA -0.759 55.518 56.287 -0.017 0.000 0.829 23 K CB 1.539 34.034 32.500 -0.008 0.000 1.125 23 K HN 0.051 nan 8.250 nan 0.000 0.430 24 L N 2.361 123.539 121.223 -0.076 0.000 2.362 24 L HA 0.385 4.725 4.340 0.000 0.000 0.275 24 L C -0.565 176.148 176.870 -0.261 0.000 0.998 24 L CA -0.774 53.928 54.840 -0.231 0.000 0.820 24 L CB 1.980 43.885 42.059 -0.257 0.000 1.270 24 L HN 0.484 nan 8.230 nan 0.000 0.415 25 Q N 2.539 122.104 119.800 -0.392 0.000 2.282 25 Q HA 0.643 4.983 4.340 0.000 0.000 0.260 25 Q C -1.563 174.201 176.000 -0.394 0.000 0.964 25 Q CA -0.436 55.230 55.803 -0.228 0.000 0.880 25 Q CB 2.451 31.155 28.738 -0.057 0.000 1.286 25 Q HN 0.346 nan 8.270 nan 0.000 0.445 26 F N 0.046 119.993 119.950 -0.005 0.000 2.603 26 F HA 0.659 5.186 4.527 0.000 0.000 0.317 26 F C -0.288 175.465 175.800 -0.077 0.000 1.066 26 F CA -1.173 56.818 58.000 -0.016 0.000 0.941 26 F CB 1.543 40.525 39.000 -0.029 0.000 1.291 26 F HN 0.481 nan 8.300 nan 0.000 0.472 27 A N 1.847 124.694 122.820 0.046 0.000 2.252 27 A HA 0.730 5.050 4.320 0.000 0.000 0.309 27 A C -0.663 176.866 177.584 -0.091 0.000 1.285 27 A CA -0.499 51.447 52.037 -0.151 0.000 0.900 27 A CB 0.241 18.882 19.000 -0.599 0.000 1.157 27 A HN 0.861 nan 8.150 nan 0.000 0.536 28 V N 0.046 119.939 119.914 -0.035 0.000 3.113 28 V HA 0.577 4.697 4.120 0.000 0.000 0.316 28 V C -0.192 175.893 176.094 -0.015 0.000 1.125 28 V CA -1.103 61.194 62.300 -0.005 0.000 1.026 28 V CB 1.723 33.554 31.823 0.014 0.000 1.080 28 V HN 0.740 nan 8.190 nan 0.000 0.444 29 D N 1.964 122.377 120.400 0.022 0.000 2.383 29 D HA 0.040 4.680 4.640 0.000 0.000 0.252 29 D C 0.895 177.088 176.300 -0.179 0.000 1.166 29 D CA 0.371 54.314 54.000 -0.095 0.000 0.879 29 D CB 1.361 42.090 40.800 -0.118 0.000 1.164 29 D HN 0.865 nan 8.370 nan 0.000 0.462 30 D N 3.433 123.710 120.400 -0.205 0.000 2.411 30 D HA -0.189 4.451 4.640 0.000 0.000 0.226 30 D C 0.852 177.024 176.300 -0.215 0.000 0.988 30 D CA 0.472 54.368 54.000 -0.173 0.000 0.938 30 D CB 0.044 40.758 40.800 -0.142 0.000 0.883 30 D HN 0.445 nan 8.370 nan 0.000 0.525 31 R N 0.239 120.503 120.500 -0.394 0.000 2.312 31 R HA 0.305 4.645 4.340 0.000 0.000 0.205 31 R C 0.866 177.121 176.300 -0.075 0.000 0.904 31 R CA 0.014 55.909 56.100 -0.341 0.000 1.052 31 R CB 0.487 30.375 30.300 -0.688 0.000 1.014 31 R HN 0.061 nan 8.270 nan 0.000 0.503 32 A N 1.923 124.740 122.820 -0.005 0.000 2.401 32 A HA 0.311 4.631 4.320 0.000 0.000 0.259 32 A C 0.496 178.134 177.584 0.091 0.000 1.103 32 A CA -0.391 51.764 52.037 0.196 0.000 0.789 32 A CB 0.505 19.647 19.000 0.236 0.000 1.035 32 A HN 0.287 nan 8.150 nan 0.000 0.491 33 S N 2.116 117.874 115.700 0.095 0.000 2.693 33 S HA 0.331 4.801 4.470 0.000 0.000 0.276 33 S C 0.809 175.432 174.600 0.038 0.000 1.192 33 S CA -0.407 57.824 58.200 0.051 0.000 0.994 33 S CB 0.975 64.203 63.200 0.048 0.000 1.012 33 S HN 0.645 nan 8.310 nan 0.000 0.550 34 K N 0.761 121.175 120.400 0.024 0.000 2.103 34 K HA -0.076 4.244 4.320 0.000 0.000 0.207 34 K C 2.226 178.836 176.600 0.016 0.000 1.048 34 K CA 1.509 57.807 56.287 0.018 0.000 0.930 34 K CB -0.959 31.550 32.500 0.015 0.000 0.716 34 K HN 0.807 nan 8.250 nan 0.000 0.444 35 G N 1.515 110.326 108.800 0.018 0.000 2.421 35 G HA2 -0.269 3.691 3.960 0.000 0.000 0.216 35 G HA3 -0.269 3.691 3.960 0.000 0.000 0.216 35 G C 1.172 176.077 174.900 0.009 0.000 1.171 35 G CA 0.786 45.893 45.100 0.012 0.000 0.775 35 G HN 0.343 nan 8.290 nan 0.000 0.543 36 E N 0.043 120.254 120.200 0.019 0.000 2.072 36 E HA -0.075 4.275 4.350 0.000 0.000 0.191 36 E C 2.725 179.325 176.600 0.000 0.000 0.985 36 E CA 0.916 57.324 56.400 0.013 0.000 0.801 36 E CB -0.182 29.547 29.700 0.049 0.000 0.750 36 E HN 0.297 nan 8.360 nan 0.000 0.452 37 V N 1.714 121.632 119.914 0.007 0.000 2.332 37 V HA -0.302 3.818 4.120 0.000 0.000 0.248 37 V C 2.400 178.467 176.094 -0.045 0.000 1.055 37 V CA 1.905 64.190 62.300 -0.026 0.000 1.038 37 V CB -0.816 31.000 31.823 -0.012 0.000 0.651 37 V HN 0.325 nan 8.190 nan 0.000 0.450 38 A N 0.092 122.902 122.820 -0.016 0.000 1.865 38 A HA -0.270 4.050 4.320 0.000 0.000 0.217 38 A C 2.019 179.596 177.584 -0.012 0.000 1.191 38 A CA 2.192 54.223 52.037 -0.009 0.000 0.623 38 A CB -0.707 18.295 19.000 0.004 0.000 0.826 38 A HN 0.556 nan 8.150 nan 0.000 0.444 39 D N 0.062 120.454 120.400 -0.014 0.000 2.078 39 D HA -0.077 4.563 4.640 0.000 0.000 0.193 39 D C 2.323 178.609 176.300 -0.023 0.000 0.990 39 D CA 1.722 55.713 54.000 -0.016 0.000 0.827 39 D CB -0.789 39.998 40.800 -0.021 0.000 0.975 39 D HN 0.400 nan 8.370 nan 0.000 0.451 40 A N 0.913 123.709 122.820 -0.041 0.000 1.927 40 A HA -0.220 4.100 4.320 0.000 0.000 0.220 40 A C 2.596 180.159 177.584 -0.036 0.000 1.185 40 A CA 1.925 53.930 52.037 -0.053 0.000 0.639 40 A CB -0.966 17.992 19.000 -0.071 0.000 0.820 40 A HN 0.172 nan 8.150 nan 0.000 0.451 41 V N 0.023 119.903 119.914 -0.056 0.000 2.295 41 V HA -0.281 3.839 4.120 0.000 0.000 0.246 41 V C 2.437 178.617 176.094 0.143 0.000 1.049 41 V CA 2.331 64.625 62.300 -0.009 0.000 1.024 41 V CB -0.891 30.861 31.823 -0.118 0.000 0.648 41 V HN 0.669 nan 8.190 nan 0.000 0.447 42 E N -0.003 120.239 120.200 0.070 0.000 2.051 42 E HA -0.245 4.105 4.350 0.000 0.000 0.192 42 E C 2.180 178.821 176.600 0.069 0.000 0.991 42 E CA 1.484 57.931 56.400 0.079 0.000 0.799 42 E CB -0.206 29.517 29.700 0.040 0.000 0.748 42 E HN 0.696 nan 8.360 nan 0.000 0.449 43 E N 0.502 120.718 120.200 0.027 0.000 2.204 43 E HA -0.166 4.184 4.350 0.000 0.000 0.194 43 E C 2.146 178.720 176.600 -0.044 0.000 0.989 43 E CA 0.608 57.003 56.400 -0.009 0.000 0.824 43 E CB 0.079 29.762 29.700 -0.029 0.000 0.756 43 E HN 0.179 nan 8.360 nan 0.000 0.477 44 Q N -0.674 119.095 119.800 -0.052 0.000 2.204 44 Q HA -0.031 4.309 4.340 0.000 0.000 0.198 44 Q C 0.962 176.691 176.000 -0.452 0.000 0.946 44 Q CA 1.091 56.728 55.803 -0.276 0.000 0.859 44 Q CB 0.298 28.807 28.738 -0.381 0.000 0.946 44 Q HN 0.451 nan 8.270 nan 0.000 0.474 45 Y N -0.050 120.260 120.300 0.017 0.000 2.481 45 Y HA 0.192 4.742 4.550 0.000 0.000 0.247 45 Y C -0.106 175.813 175.900 0.031 0.000 1.151 45 Y CA -0.806 57.318 58.100 0.041 0.000 1.238 45 Y CB 0.664 39.172 38.460 0.080 0.000 1.179 45 Y HN 0.011 nan 8.280 nan 0.000 0.524 46 D N 1.854 122.329 120.400 0.126 0.000 2.927 46 D HA -0.131 4.509 4.640 0.000 0.000 0.236 46 D C -0.678 175.679 176.300 0.095 0.000 1.163 46 D CA 1.038 55.086 54.000 0.081 0.000 0.801 46 D CB -0.680 40.150 40.800 0.050 0.000 0.975 46 D HN 0.268 nan 8.370 nan 0.000 0.413 47 V N -1.279 118.694 119.914 0.099 0.000 3.103 47 V HA 0.800 4.920 4.120 0.000 0.000 0.311 47 V C 0.034 176.163 176.094 0.059 0.000 1.322 47 V CA -0.605 61.744 62.300 0.081 0.000 1.063 47 V CB 2.267 34.147 31.823 0.095 0.000 1.090 47 V HN 0.105 nan 8.190 nan 0.000 0.462 48 T N 1.276 115.859 114.554 0.047 0.000 2.809 48 T HA 0.565 4.915 4.350 0.000 0.000 0.296 48 T C -0.422 174.299 174.700 0.035 0.000 1.015 48 T CA -0.208 61.913 62.100 0.036 0.000 0.954 48 T CB 1.003 69.888 68.868 0.029 0.000 0.950 48 T HN 0.699 nan 8.240 nan 0.000 0.450 49 V N 4.514 124.448 119.914 0.033 0.000 2.470 49 V HA 0.131 4.252 4.120 0.000 0.000 0.276 49 V C 1.191 177.301 176.094 0.025 0.000 1.040 49 V CA -0.017 62.302 62.300 0.032 0.000 1.008 49 V CB 0.987 32.828 31.823 0.029 0.000 0.990 49 V HN 0.820 nan 8.190 nan 0.000 0.477 50 E N 2.928 123.143 120.200 0.026 0.000 2.166 50 E HA 0.083 4.433 4.350 0.000 0.000 0.192 50 E C 0.605 177.217 176.600 0.020 0.000 0.967 50 E CA 0.487 56.900 56.400 0.021 0.000 0.840 50 E CB 0.579 30.291 29.700 0.021 0.000 0.795 50 E HN 0.776 nan 8.360 nan 0.000 0.470 51 Q N -0.210 119.604 119.800 0.023 0.000 2.426 51 Q HA 0.400 4.740 4.340 0.000 0.000 0.278 51 Q C -1.920 174.096 176.000 0.026 0.000 1.007 51 Q CA -0.420 55.396 55.803 0.021 0.000 0.850 51 Q CB 2.311 31.061 28.738 0.019 0.000 1.427 51 Q HN -0.134 nan 8.270 nan 0.000 0.391 52 V N 3.171 123.099 119.914 0.023 0.000 2.588 52 V HA 0.560 4.680 4.120 0.000 0.000 0.304 52 V C -0.734 175.372 176.094 0.020 0.000 1.042 52 V CA -0.749 61.568 62.300 0.027 0.000 0.877 52 V CB 2.033 33.871 31.823 0.026 0.000 0.996 52 V HN 0.762 nan 8.190 nan 0.000 0.425 53 N N 2.026 120.737 118.700 0.020 0.000 2.284 53 N HA 0.685 5.425 4.740 0.000 0.000 0.300 53 N C -0.698 174.816 175.510 0.006 0.000 1.047 53 N CA -0.376 52.680 53.050 0.010 0.000 0.821 53 N CB 2.910 41.401 38.487 0.007 0.000 1.337 53 N HN 0.824 nan 8.380 nan 0.000 0.482 54 T N -1.224 113.329 114.554 -0.001 0.000 2.930 54 T HA 0.510 4.860 4.350 0.000 0.000 0.290 54 T C -0.669 174.019 174.700 -0.020 0.000 1.052 54 T CA -0.773 61.321 62.100 -0.010 0.000 1.017 54 T CB 2.708 71.573 68.868 -0.006 0.000 1.137 54 T HN 0.481 nan 8.240 nan 0.000 0.511 55 Q N 0.893 120.674 119.800 -0.032 0.000 2.378 55 Q HA 0.243 4.583 4.340 0.000 0.000 0.262 55 Q C -1.804 174.169 176.000 -0.044 0.000 0.978 55 Q CA -0.693 55.088 55.803 -0.037 0.000 0.918 55 Q CB 1.714 30.424 28.738 -0.046 0.000 1.415 55 Q HN 0.719 nan 8.270 nan 0.000 0.409 56 N N 2.529 121.206 118.700 -0.038 0.000 2.420 56 N HA 0.217 4.957 4.740 0.000 0.000 0.249 56 N C -0.810 174.678 175.510 -0.037 0.000 1.033 56 N CA 0.172 53.198 53.050 -0.040 0.000 0.944 56 N CB 1.546 40.011 38.487 -0.036 0.000 1.113 56 N HN 0.509 nan 8.380 nan 0.000 0.502 57 T N 2.137 116.667 114.554 -0.041 0.000 2.868 57 T HA 0.128 4.478 4.350 0.000 0.000 0.292 57 T C 1.729 176.418 174.700 -0.018 0.000 1.028 57 T CA -0.251 61.829 62.100 -0.033 0.000 1.059 57 T CB 0.661 69.505 68.868 -0.040 0.000 0.991 57 T HN 0.238 nan 8.240 nan 0.000 0.531 58 M N 1.804 121.398 119.600 -0.009 0.000 2.696 58 M HA 0.084 4.564 4.480 0.000 0.000 0.220 58 M C 0.264 176.566 176.300 0.004 0.000 1.133 58 M CA 0.433 55.731 55.300 -0.003 0.000 1.016 58 M CB -0.984 31.616 32.600 -0.000 0.000 1.740 58 M HN 0.442 nan 8.290 nan 0.000 0.502 59 D N -0.596 119.809 120.400 0.007 0.000 2.398 59 D HA 0.285 4.925 4.640 0.000 0.000 0.210 59 D C 1.521 177.828 176.300 0.012 0.000 1.094 59 D CA 0.738 54.750 54.000 0.019 0.000 0.839 59 D CB 0.662 41.487 40.800 0.041 0.000 0.963 59 D HN 0.464 nan 8.370 nan 0.000 0.506 60 G N 0.780 109.579 108.800 -0.002 0.000 2.175 60 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 60 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 60 G C 0.278 175.166 174.900 -0.020 0.000 0.982 60 G CA 0.013 45.106 45.100 -0.012 0.000 0.641 60 G HN 0.373 nan 8.290 nan 0.000 0.527 61 E N -0.452 119.739 120.200 -0.015 0.000 2.316 61 E HA 0.603 4.953 4.350 0.000 0.000 0.258 61 E C -0.321 176.253 176.600 -0.043 0.000 0.952 61 E CA -0.985 55.399 56.400 -0.026 0.000 0.818 61 E CB 1.630 31.330 29.700 -0.000 0.000 1.260 61 E HN 0.154 nan 8.360 nan 0.000 0.416 62 K N 1.478 121.846 120.400 -0.053 0.000 2.159 62 K HA 0.265 4.585 4.320 0.000 0.000 0.266 62 K C -1.001 175.562 176.600 -0.061 0.000 0.975 62 K CA -0.484 55.769 56.287 -0.056 0.000 0.865 62 K CB 1.170 33.638 32.500 -0.053 0.000 1.087 62 K HN 0.280 nan 8.250 nan 0.000 0.446 63 K N 2.384 122.738 120.400 -0.076 0.000 2.221 63 K HA 0.558 4.878 4.320 0.000 0.000 0.258 63 K C -1.713 174.859 176.600 -0.046 0.000 0.944 63 K CA -0.710 55.516 56.287 -0.102 0.000 0.823 63 K CB 1.822 34.192 32.500 -0.217 0.000 1.113 63 K HN 0.645 nan 8.250 nan 0.000 0.431 64 A N 3.287 126.111 122.820 0.007 0.000 2.330 64 A HA 0.496 4.816 4.320 0.000 0.000 0.313 64 A C -1.227 176.402 177.584 0.075 0.000 1.124 64 A CA -0.726 51.342 52.037 0.050 0.000 0.774 64 A CB 1.473 20.524 19.000 0.086 0.000 1.198 64 A HN 0.443 nan 8.150 nan 0.000 0.465 65 V N 3.692 123.631 119.914 0.042 0.000 2.311 65 V HA 0.317 4.437 4.120 0.000 0.000 0.275 65 V C -0.290 175.839 176.094 0.058 0.000 1.022 65 V CA -0.386 61.934 62.300 0.034 0.000 0.830 65 V CB 1.025 32.852 31.823 0.006 0.000 1.012 65 V HN 0.607 nan 8.190 nan 0.000 0.452 66 V N 5.890 125.861 119.914 0.094 0.000 2.347 66 V HA 0.463 4.583 4.120 0.000 0.000 0.280 66 V C 0.329 176.459 176.094 0.061 0.000 1.021 66 V CA -0.679 61.680 62.300 0.098 0.000 0.847 66 V CB 1.450 33.382 31.823 0.181 0.000 0.990 66 V HN 0.824 nan 8.190 nan 0.000 0.444 67 R N 4.736 125.261 120.500 0.042 0.000 2.312 67 R HA 0.640 4.980 4.340 0.000 0.000 0.311 67 R C -0.907 175.413 176.300 0.033 0.000 1.004 67 R CA -0.530 55.589 56.100 0.031 0.000 0.902 67 R CB 0.822 31.137 30.300 0.026 0.000 1.073 67 R HN 0.684 nan 8.270 nan 0.000 0.457 68 L N 2.248 123.489 121.223 0.029 0.000 2.387 68 L HA 0.384 4.724 4.340 0.000 0.000 0.266 68 L C 0.559 177.445 176.870 0.027 0.000 1.059 68 L CA -0.894 53.964 54.840 0.030 0.000 0.801 68 L CB 1.645 43.721 42.059 0.029 0.000 1.223 68 L HN 0.737 nan 8.230 nan 0.000 0.456 69 S N -0.997 114.719 115.700 0.027 0.000 2.592 69 S HA 0.102 4.572 4.470 0.000 0.000 0.271 69 S C 0.692 175.306 174.600 0.023 0.000 1.326 69 S CA -0.646 57.568 58.200 0.023 0.000 1.024 69 S CB 1.009 64.223 63.200 0.022 0.000 0.921 69 S HN 0.670 nan 8.310 nan 0.000 0.527 70 E N 0.465 120.677 120.200 0.020 0.000 2.273 70 E HA -0.226 4.124 4.350 0.000 0.000 0.198 70 E C 1.241 177.853 176.600 0.020 0.000 1.002 70 E CA 1.167 57.579 56.400 0.020 0.000 0.828 70 E CB -0.098 29.612 29.700 0.016 0.000 0.747 70 E HN 0.742 nan 8.360 nan 0.000 0.491 71 D N 0.845 121.258 120.400 0.020 0.000 2.178 71 D HA -0.100 4.540 4.640 0.000 0.000 0.202 71 D C 0.196 176.511 176.300 0.025 0.000 0.974 71 D CA 0.794 54.806 54.000 0.021 0.000 0.841 71 D CB 0.231 41.043 40.800 0.021 0.000 0.953 71 D HN 0.082 nan 8.370 nan 0.000 0.478 72 D N 0.328 120.744 120.400 0.028 0.000 2.268 72 D HA 0.154 4.794 4.640 0.000 0.000 0.249 72 D C -0.499 175.818 176.300 0.028 0.000 1.008 72 D CA -0.244 53.775 54.000 0.032 0.000 0.939 72 D CB 1.637 42.460 40.800 0.038 0.000 1.170 72 D HN 0.021 nan 8.370 nan 0.000 0.468 73 D N 0.202 120.619 120.400 0.029 0.000 2.469 73 D HA 0.299 4.939 4.640 0.000 0.000 0.251 73 D C 0.543 176.853 176.300 0.016 0.000 1.173 73 D CA -0.597 53.417 54.000 0.024 0.000 0.882 73 D CB 1.724 42.538 40.800 0.025 0.000 1.129 73 D HN 0.320 nan 8.370 nan 0.000 0.549 74 A N 4.092 126.915 122.820 0.005 0.000 1.873 74 A HA -0.278 4.042 4.320 0.000 0.000 0.218 74 A C 1.923 179.492 177.584 -0.024 0.000 1.193 74 A CA 1.665 53.691 52.037 -0.020 0.000 0.629 74 A CB -0.469 18.511 19.000 -0.034 0.000 0.826 74 A HN 0.747 nan 8.150 nan 0.000 0.447 75 Q N -0.604 119.189 119.800 -0.013 0.000 2.133 75 Q HA -0.272 4.068 4.340 0.000 0.000 0.208 75 Q C 2.041 178.040 176.000 -0.002 0.000 0.991 75 Q CA 2.074 57.870 55.803 -0.013 0.000 0.867 75 Q CB -0.289 28.450 28.738 0.003 0.000 0.911 75 Q HN 0.818 nan 8.270 nan 0.000 0.417 76 E N -0.183 120.024 120.200 0.012 0.000 2.076 76 E HA -0.110 4.240 4.350 0.000 0.000 0.190 76 E C 2.164 178.788 176.600 0.038 0.000 0.979 76 E CA 1.155 57.570 56.400 0.024 0.000 0.807 76 E CB 0.040 29.758 29.700 0.030 0.000 0.761 76 E HN 0.130 nan 8.360 nan 0.000 0.454 77 V N 1.696 121.634 119.914 0.041 0.000 2.392 77 V HA -0.276 3.844 4.120 0.000 0.000 0.249 77 V C 2.317 178.453 176.094 0.071 0.000 1.059 77 V CA 1.951 64.296 62.300 0.075 0.000 1.051 77 V CB -0.687 31.164 31.823 0.047 0.000 0.658 77 V HN 0.309 nan 8.190 nan 0.000 0.455 78 A N 0.514 123.338 122.820 0.006 0.000 2.016 78 A HA -0.099 4.221 4.320 0.000 0.000 0.217 78 A C 2.463 180.058 177.584 0.019 0.000 1.162 78 A CA 1.460 53.490 52.037 -0.010 0.000 0.662 78 A CB -0.526 18.430 19.000 -0.073 0.000 0.812 78 A HN 0.666 nan 8.150 nan 0.000 0.450 79 S N 0.957 116.669 115.700 0.021 0.000 2.447 79 S HA -0.173 4.297 4.470 0.000 0.000 0.233 79 S C 1.743 176.366 174.600 0.037 0.000 1.006 79 S CA 0.956 59.169 58.200 0.021 0.000 0.957 79 S CB -0.476 62.734 63.200 0.017 0.000 0.773 79 S HN 0.749 nan 8.310 nan 0.000 0.507 80 R N 1.600 122.136 120.500 0.061 0.000 2.310 80 R HA 0.342 4.682 4.340 0.000 0.000 0.202 80 R C 0.856 177.200 176.300 0.074 0.000 0.933 80 R CA 0.131 56.270 56.100 0.065 0.000 1.054 80 R CB -0.797 29.548 30.300 0.075 0.000 0.985 80 R HN 0.674 nan 8.270 nan 0.000 0.489 81 I N 0.000 120.619 120.570 0.082 0.000 0.000 81 I HA 0.000 4.170 4.170 0.000 0.000 0.000 81 I CA 0.000 61.352 61.300 0.087 0.000 0.000 81 I CB 0.000 38.091 38.000 0.151 0.000 0.000 81 I HN 0.000 nan 8.210 nan 0.000 0.000