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 2pek_1_A DATA FIRST_RESID 2 DATA SEQUENCE EFKKVAKETA ITLQSYLTYQ AVRLISQALS ETNPGQAIWL GEFSKRHPIQ DATA SEQUENCE ESDLYLEAMM LENKELVLRI LTVRENLAEG VLEFLPEMVL SQIKQSNGNH DATA SEQUENCE RRSLLERLTQ 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.403 176.600 -0.328 0.000 1.382 2 E CA 0.000 56.270 56.400 -0.216 0.000 0.976 2 E CB 0.000 29.558 29.700 -0.236 0.000 0.812 3 F N 0.168 120.117 119.950 -0.002 0.000 2.310 3 F HA 0.645 5.173 4.527 0.001 0.000 0.365 3 F C 1.603 177.402 175.800 -0.002 0.000 1.080 3 F CA -0.948 57.051 58.000 -0.002 0.000 1.187 3 F CB 0.567 39.566 39.000 -0.003 0.000 1.465 3 F HN 0.244 nan 8.300 nan 0.000 0.496 4 K N 1.394 121.886 120.400 0.153 0.000 2.025 4 K HA -0.071 4.250 4.320 0.001 0.000 0.207 4 K C 2.192 178.843 176.600 0.084 0.000 1.049 4 K CA 1.793 58.139 56.287 0.098 0.000 0.933 4 K CB -1.108 31.424 32.500 0.054 0.000 0.714 4 K HN 0.537 nan 8.250 nan 0.000 0.438 5 K N 0.614 121.062 120.400 0.080 0.000 2.089 5 K HA -0.074 4.246 4.320 0.001 0.000 0.210 5 K C 2.457 179.088 176.600 0.051 0.000 1.048 5 K CA 1.990 58.312 56.287 0.058 0.000 0.926 5 K CB -1.275 31.258 32.500 0.055 0.000 0.714 5 K HN 0.289 nan 8.250 nan 0.000 0.448 6 V N 0.339 120.294 119.914 0.069 0.000 2.346 6 V HA -0.073 4.048 4.120 0.001 0.000 0.244 6 V C 2.927 179.024 176.094 0.006 0.000 1.037 6 V CA 1.544 63.856 62.300 0.020 0.000 1.029 6 V CB -0.545 31.265 31.823 -0.022 0.000 0.663 6 V HN 0.706 nan 8.190 nan 0.000 0.454 7 A N 0.617 123.455 122.820 0.030 0.000 1.873 7 A HA -0.323 3.998 4.320 0.001 0.000 0.218 7 A C 2.472 180.068 177.584 0.020 0.000 1.193 7 A CA 3.337 55.388 52.037 0.023 0.000 0.629 7 A CB -0.991 18.038 19.000 0.049 0.000 0.826 7 A HN 0.521 nan 8.150 nan 0.000 0.447 8 K N -0.038 120.379 120.400 0.028 0.000 2.001 8 K HA -0.243 4.078 4.320 0.001 0.000 0.214 8 K C 1.810 178.421 176.600 0.017 0.000 1.050 8 K CA 2.111 58.413 56.287 0.024 0.000 0.934 8 K CB -1.176 31.340 32.500 0.026 0.000 0.718 8 K HN 0.785 nan 8.250 nan 0.000 0.443 9 E N -0.178 120.030 120.200 0.014 0.000 2.153 9 E HA -0.101 4.250 4.350 0.001 0.000 0.194 9 E C 2.339 178.939 176.600 0.001 0.000 0.988 9 E CA 1.505 57.909 56.400 0.007 0.000 0.811 9 E CB -0.166 29.536 29.700 0.003 0.000 0.746 9 E HN 0.641 nan 8.360 nan 0.000 0.466 10 T N 1.026 115.576 114.554 -0.006 0.000 2.812 10 T HA -0.077 4.273 4.350 0.001 0.000 0.264 10 T C 2.079 176.780 174.700 0.000 0.000 1.042 10 T CA 1.045 63.136 62.100 -0.015 0.000 1.140 10 T CB -0.193 68.658 68.868 -0.029 0.000 0.870 10 T HN 0.235 nan 8.240 nan 0.000 0.445 11 A N 1.509 124.335 122.820 0.009 0.000 1.865 11 A HA -0.076 4.245 4.320 0.001 0.000 0.217 11 A C 2.285 179.886 177.584 0.027 0.000 1.191 11 A CA 1.454 53.503 52.037 0.019 0.000 0.623 11 A CB -0.955 18.057 19.000 0.020 0.000 0.826 11 A HN 0.496 nan 8.150 nan 0.000 0.444 12 I N -0.679 119.906 120.570 0.025 0.000 2.208 12 I HA -0.264 3.907 4.170 0.001 0.000 0.245 12 I C 2.670 178.808 176.117 0.036 0.000 1.097 12 I CA 1.838 63.156 61.300 0.029 0.000 1.363 12 I CB -0.624 37.391 38.000 0.025 0.000 1.051 12 I HN 0.273 nan 8.210 nan 0.000 0.413 13 T N 0.917 115.487 114.554 0.027 0.000 2.684 13 T HA -0.194 4.157 4.350 0.001 0.000 0.267 13 T C 1.848 176.590 174.700 0.070 0.000 1.036 13 T CA 1.417 63.536 62.100 0.032 0.000 1.148 13 T CB -0.297 68.571 68.868 -0.001 0.000 0.863 13 T HN 0.117 nan 8.240 nan 0.000 0.436 14 L N 1.253 122.512 121.223 0.061 0.000 2.012 14 L HA -0.094 4.247 4.340 0.001 0.000 0.210 14 L C 2.587 179.533 176.870 0.128 0.000 1.073 14 L CA 1.827 56.726 54.840 0.099 0.000 0.748 14 L CB -1.002 41.093 42.059 0.060 0.000 0.891 14 L HN 0.317 nan 8.230 nan 0.000 0.431 15 Q N -1.208 118.642 119.800 0.083 0.000 2.062 15 Q HA -0.264 4.076 4.340 0.001 0.000 0.209 15 Q C 2.212 178.256 176.000 0.074 0.000 0.996 15 Q CA 2.603 58.447 55.803 0.069 0.000 0.859 15 Q CB -0.161 28.607 28.738 0.050 0.000 0.920 15 Q HN 0.525 nan 8.270 nan 0.000 0.415 16 S N -0.753 114.994 115.700 0.078 0.000 2.423 16 S HA -0.137 4.334 4.470 0.001 0.000 0.231 16 S C 1.387 176.045 174.600 0.096 0.000 1.014 16 S CA 0.905 59.142 58.200 0.062 0.000 0.965 16 S CB -0.324 62.906 63.200 0.050 0.000 0.785 16 S HN 0.475 nan 8.310 nan 0.000 0.495 17 Y N 2.060 122.381 120.300 0.035 0.000 2.184 17 Y HA 0.043 4.593 4.550 0.001 0.000 0.290 17 Y C 1.829 177.806 175.900 0.127 0.000 1.129 17 Y CA 1.127 59.274 58.100 0.079 0.000 1.144 17 Y CB -0.383 38.104 38.460 0.044 0.000 0.995 17 Y HN 0.125 nan 8.280 nan 0.000 0.513 18 L N -0.840 120.438 121.223 0.091 0.000 2.079 18 L HA -0.280 4.061 4.340 0.001 0.000 0.210 18 L C 2.280 179.110 176.870 -0.066 0.000 1.081 18 L CA 1.850 56.689 54.840 -0.000 0.000 0.752 18 L CB -0.899 41.195 42.059 0.058 0.000 0.896 18 L HN 0.236 nan 8.230 nan 0.000 0.433 19 T N -1.212 113.319 114.554 -0.038 0.000 2.708 19 T HA -0.265 4.086 4.350 0.001 0.000 0.266 19 T C 1.682 176.300 174.700 -0.137 0.000 1.037 19 T CA 1.651 63.710 62.100 -0.068 0.000 1.146 19 T CB -0.391 68.447 68.868 -0.050 0.000 0.865 19 T HN 0.401 nan 8.240 nan 0.000 0.435 20 Y N 1.832 121.974 120.300 -0.264 0.000 2.165 20 Y HA -0.211 4.340 4.550 0.001 0.000 0.286 20 Y C 2.591 178.316 175.900 -0.291 0.000 1.155 20 Y CA 1.649 59.566 58.100 -0.304 0.000 1.164 20 Y CB -0.449 37.807 38.460 -0.339 0.000 0.978 20 Y HN 0.072 nan 8.280 nan 0.000 0.513 21 Q N 0.638 120.116 119.800 -0.537 0.000 2.119 21 Q HA -0.073 4.267 4.340 0.001 0.000 0.201 21 Q C 2.407 178.188 176.000 -0.364 0.000 0.972 21 Q CA 1.806 57.288 55.803 -0.534 0.000 0.847 21 Q CB -0.683 27.855 28.738 -0.334 0.000 0.903 21 Q HN 0.600 nan 8.270 nan 0.000 0.433 22 A N -0.626 122.047 122.820 -0.244 0.000 1.865 22 A HA -0.173 4.148 4.320 0.001 0.000 0.217 22 A C 2.224 179.701 177.584 -0.179 0.000 1.191 22 A CA 1.857 53.799 52.037 -0.159 0.000 0.623 22 A CB -1.058 17.888 19.000 -0.091 0.000 0.826 22 A HN 0.250 nan 8.150 nan 0.000 0.444 23 V N 0.109 119.897 119.914 -0.210 0.000 2.453 23 V HA -0.293 3.827 4.120 0.001 0.000 0.252 23 V C 2.614 178.578 176.094 -0.216 0.000 1.068 23 V CA 2.300 64.505 62.300 -0.159 0.000 1.070 23 V CB -0.934 30.820 31.823 -0.115 0.000 0.664 23 V HN 0.543 nan 8.190 nan 0.000 0.461 24 R N -0.276 119.979 120.500 -0.409 0.000 2.070 24 R HA -0.120 4.221 4.340 0.001 0.000 0.232 24 R C 2.373 178.562 176.300 -0.186 0.000 1.138 24 R CA 1.743 57.626 56.100 -0.362 0.000 0.936 24 R CB -0.365 29.609 30.300 -0.544 0.000 0.839 24 R HN 0.432 nan 8.270 nan 0.000 0.429 25 L N 0.520 121.641 121.223 -0.169 0.000 1.990 25 L HA -0.248 4.093 4.340 0.001 0.000 0.213 25 L C 2.528 179.359 176.870 -0.064 0.000 1.072 25 L CA 1.553 56.335 54.840 -0.097 0.000 0.755 25 L CB -0.548 41.460 42.059 -0.084 0.000 0.889 25 L HN 0.295 nan 8.230 nan 0.000 0.432 26 I N -0.941 119.593 120.570 -0.061 0.000 2.264 26 I HA -0.298 3.872 4.170 0.001 0.000 0.248 26 I C 2.841 178.952 176.117 -0.010 0.000 1.111 26 I CA 1.154 62.438 61.300 -0.026 0.000 1.382 26 I CB -0.309 37.683 38.000 -0.013 0.000 1.060 26 I HN 0.227 nan 8.210 nan 0.000 0.418 27 S N 0.225 115.912 115.700 -0.022 0.000 2.356 27 S HA -0.236 4.235 4.470 0.001 0.000 0.223 27 S C 2.009 176.610 174.600 0.002 0.000 1.032 27 S CA 1.563 59.764 58.200 0.002 0.000 1.005 27 S CB -0.096 63.097 63.200 -0.011 0.000 0.867 27 S HN 0.428 nan 8.310 nan 0.000 0.449 28 Q N 0.614 120.405 119.800 -0.016 0.000 2.002 28 Q HA -0.100 4.240 4.340 0.001 0.000 0.204 28 Q C 2.541 178.539 176.000 -0.003 0.000 0.988 28 Q CA 1.692 57.490 55.803 -0.010 0.000 0.843 28 Q CB -0.543 28.183 28.738 -0.020 0.000 0.908 28 Q HN 0.647 nan 8.270 nan 0.000 0.420 29 A N 0.910 123.725 122.820 -0.007 0.000 1.881 29 A HA -0.263 4.058 4.320 0.001 0.000 0.219 29 A C 2.089 179.677 177.584 0.005 0.000 1.215 29 A CA 1.881 53.916 52.037 -0.003 0.000 0.648 29 A CB -1.100 17.896 19.000 -0.007 0.000 0.832 29 A HN 0.376 nan 8.150 nan 0.000 0.455 30 L N 0.424 121.655 121.223 0.014 0.000 2.131 30 L HA -0.174 4.167 4.340 0.001 0.000 0.210 30 L C 2.931 179.817 176.870 0.028 0.000 1.092 30 L CA 1.421 56.276 54.840 0.025 0.000 0.759 30 L CB -0.422 41.664 42.059 0.046 0.000 0.903 30 L HN 0.668 nan 8.230 nan 0.000 0.435 31 S N -1.016 114.699 115.700 0.025 0.000 2.442 31 S HA -0.238 4.233 4.470 0.001 0.000 0.236 31 S C 1.730 176.341 174.600 0.018 0.000 1.007 31 S CA 1.394 59.609 58.200 0.025 0.000 0.965 31 S CB -0.148 63.065 63.200 0.021 0.000 0.773 31 S HN 0.607 nan 8.310 nan 0.000 0.504 32 E N 0.957 121.164 120.200 0.013 0.000 2.045 32 E HA -0.050 4.301 4.350 0.001 0.000 0.190 32 E C 1.841 178.446 176.600 0.008 0.000 0.968 32 E CA 1.191 57.596 56.400 0.009 0.000 0.813 32 E CB -0.305 29.398 29.700 0.005 0.000 0.780 32 E HN 0.520 nan 8.360 nan 0.000 0.455 33 T N 0.709 115.267 114.554 0.006 0.000 2.612 33 T HA -0.109 4.242 4.350 0.001 0.000 0.259 33 T C 0.915 175.617 174.700 0.004 0.000 1.065 33 T CA 1.357 63.459 62.100 0.003 0.000 1.167 33 T CB -0.259 68.609 68.868 0.000 0.000 0.863 33 T HN 0.044 nan 8.240 nan 0.000 0.407 34 N N 1.586 120.292 118.700 0.009 0.000 2.746 34 N HA 0.256 4.996 4.740 0.001 0.000 0.250 34 N C -2.163 173.363 175.510 0.027 0.000 1.146 34 N CA -2.435 50.621 53.050 0.010 0.000 0.828 34 N CB 1.556 40.041 38.487 -0.003 0.000 1.158 34 N HN -0.051 nan 8.380 nan 0.000 0.519 35 P HA -0.117 nan 4.420 nan 0.000 0.214 35 P C 1.360 178.694 177.300 0.057 0.000 1.163 35 P CA 1.400 64.524 63.100 0.040 0.000 0.889 35 P CB 0.002 31.720 31.700 0.030 0.000 0.790 36 G N 0.026 108.855 108.800 0.048 0.000 2.469 36 G HA2 -0.321 3.639 3.960 0.001 0.000 0.219 36 G HA3 -0.321 3.639 3.960 0.001 0.000 0.219 36 G C 1.774 176.737 174.900 0.105 0.000 1.150 36 G CA 1.012 46.150 45.100 0.063 0.000 0.763 36 G HN 0.363 nan 8.290 nan 0.000 0.561 37 Q N -0.046 119.804 119.800 0.083 0.000 2.167 37 Q HA 0.084 4.425 4.340 0.001 0.000 0.202 37 Q C 2.787 178.941 176.000 0.257 0.000 0.970 37 Q CA 1.304 57.184 55.803 0.128 0.000 0.855 37 Q CB -0.253 28.503 28.738 0.030 0.000 0.911 37 Q HN 0.444 nan 8.270 nan 0.000 0.438 38 A N 0.271 123.190 122.820 0.164 0.000 1.898 38 A HA -0.147 4.174 4.320 0.001 0.000 0.216 38 A C 1.884 179.554 177.584 0.143 0.000 1.181 38 A CA 1.057 53.180 52.037 0.145 0.000 0.620 38 A CB -0.491 18.560 19.000 0.084 0.000 0.819 38 A HN 0.406 nan 8.150 nan 0.000 0.442 39 I N -1.840 118.812 120.570 0.136 0.000 2.151 39 I HA -0.281 3.890 4.170 0.001 0.000 0.243 39 I C 2.241 178.448 176.117 0.150 0.000 1.080 39 I CA 1.824 63.195 61.300 0.119 0.000 1.339 39 I CB -0.438 37.626 38.000 0.106 0.000 1.039 39 I HN 0.728 nan 8.210 nan 0.000 0.409 40 W N 0.883 122.210 121.300 0.044 0.000 2.317 40 W HA -0.309 4.351 4.660 0.001 0.000 0.318 40 W C 2.360 178.938 176.519 0.097 0.000 1.227 40 W CA 1.759 59.140 57.345 0.060 0.000 1.269 40 W CB -0.621 28.855 29.460 0.027 0.000 1.155 40 W HN 0.152 nan 8.180 nan 0.000 0.484 41 L N 1.706 122.936 121.223 0.011 0.000 2.079 41 L HA 0.019 4.359 4.340 0.001 0.000 0.210 41 L C 2.411 179.174 176.870 -0.177 0.000 1.081 41 L CA 2.679 57.325 54.840 -0.323 0.000 0.752 41 L CB -1.500 40.599 42.059 0.065 0.000 0.896 41 L HN 0.164 nan 8.230 nan 0.000 0.433 42 G N -0.454 108.317 108.800 -0.048 0.000 2.511 42 G HA2 -0.378 3.582 3.960 0.001 0.000 0.216 42 G HA3 -0.378 3.582 3.960 0.001 0.000 0.216 42 G C 1.364 176.245 174.900 -0.031 0.000 1.218 42 G CA 0.919 46.016 45.100 -0.005 0.000 0.788 42 G HN 0.600 nan 8.290 nan 0.000 0.560 43 E N -0.252 119.911 120.200 -0.063 0.000 2.204 43 E HA -0.107 4.244 4.350 0.001 0.000 0.195 43 E C 2.001 178.528 176.600 -0.121 0.000 0.990 43 E CA 0.950 57.308 56.400 -0.070 0.000 0.821 43 E CB -0.576 29.099 29.700 -0.041 0.000 0.750 43 E HN 0.400 nan 8.360 nan 0.000 0.477 44 F N 1.211 120.908 119.950 -0.420 0.000 2.095 44 F HA -0.152 4.376 4.527 0.001 0.000 0.298 44 F C 2.052 177.747 175.800 -0.175 0.000 1.104 44 F CA 1.872 59.601 58.000 -0.452 0.000 1.232 44 F CB -0.340 38.054 39.000 -1.010 0.000 0.987 44 F HN 0.007 nan 8.300 nan 0.000 0.475 45 S N -0.093 115.657 115.700 0.083 0.000 2.474 45 S HA -0.119 4.351 4.470 0.001 0.000 0.235 45 S C 1.864 176.503 174.600 0.064 0.000 0.997 45 S CA 0.608 58.938 58.200 0.216 0.000 0.949 45 S CB -0.274 63.104 63.200 0.297 0.000 0.766 45 S HN 0.372 nan 8.310 nan 0.000 0.517 46 K N 1.151 121.532 120.400 -0.031 0.000 2.062 46 K HA 0.056 4.377 4.320 0.001 0.000 0.205 46 K C 2.098 178.613 176.600 -0.141 0.000 1.051 46 K CA 0.733 56.983 56.287 -0.063 0.000 0.941 46 K CB -0.013 32.449 32.500 -0.063 0.000 0.719 46 K HN 0.272 nan 8.250 nan 0.000 0.440 47 R N -0.422 119.928 120.500 -0.250 0.000 2.236 47 R HA -0.000 4.340 4.340 0.001 0.000 0.208 47 R C 0.044 175.937 176.300 -0.678 0.000 1.036 47 R CA 0.711 56.551 56.100 -0.433 0.000 1.001 47 R CB -0.031 29.978 30.300 -0.486 0.000 0.896 47 R HN 0.216 nan 8.270 nan 0.000 0.464 48 H N -0.120 118.756 119.070 -0.324 0.000 2.840 48 H HA 0.272 4.828 4.556 0.001 0.000 0.340 48 H C -2.600 172.766 175.328 0.064 0.000 1.004 48 H CA -2.215 53.711 56.048 -0.203 0.000 1.288 48 H CB 1.820 31.299 29.762 -0.471 0.000 1.607 48 H HN -0.145 nan 8.280 nan 0.000 0.522 49 P HA 0.025 nan 4.420 nan 0.000 0.276 49 P C 0.775 178.175 177.300 0.167 0.000 1.264 49 P CA -0.268 62.905 63.100 0.122 0.000 0.769 49 P CB 0.583 32.314 31.700 0.053 0.000 0.840 50 I N 3.320 123.924 120.570 0.057 0.000 2.800 50 I HA -0.288 3.882 4.170 0.001 0.000 0.266 50 I C 1.667 177.730 176.117 -0.089 0.000 1.249 50 I CA 1.761 62.924 61.300 -0.228 0.000 1.458 50 I CB -0.182 37.646 38.000 -0.286 0.000 1.093 50 I HN 0.273 nan 8.210 nan 0.000 0.466 51 Q N 0.537 120.328 119.800 -0.015 0.000 2.119 51 Q HA -0.101 4.240 4.340 0.001 0.000 0.201 51 Q C 0.782 176.798 176.000 0.027 0.000 0.972 51 Q CA 1.164 56.969 55.803 0.003 0.000 0.847 51 Q CB -0.107 28.632 28.738 0.001 0.000 0.903 51 Q HN 0.476 nan 8.270 nan 0.000 0.433 52 E N -0.121 120.112 120.200 0.054 0.000 1.924 52 E HA 0.067 4.417 4.350 0.001 0.000 0.261 52 E C 0.495 177.160 176.600 0.110 0.000 1.088 52 E CA -0.016 56.430 56.400 0.077 0.000 0.909 52 E CB 0.486 30.239 29.700 0.089 0.000 1.112 52 E HN 0.272 nan 8.360 nan 0.000 0.425 53 S N 2.184 117.925 115.700 0.069 0.000 2.368 53 S HA -0.201 4.269 4.470 0.001 0.000 0.224 53 S C 1.317 176.011 174.600 0.156 0.000 1.029 53 S CA 1.029 59.270 58.200 0.068 0.000 0.988 53 S CB -0.011 63.196 63.200 0.012 0.000 0.838 53 S HN 0.349 nan 8.310 nan 0.000 0.462 54 D N 1.710 122.179 120.400 0.115 0.000 2.123 54 D HA -0.020 4.621 4.640 0.001 0.000 0.196 54 D C 1.863 178.241 176.300 0.131 0.000 0.992 54 D CA 0.759 54.826 54.000 0.111 0.000 0.833 54 D CB -0.509 40.337 40.800 0.077 0.000 0.954 54 D HN 0.259 nan 8.370 nan 0.000 0.455 55 L N -0.059 121.247 121.223 0.137 0.000 2.083 55 L HA -0.148 4.193 4.340 0.001 0.000 0.209 55 L C 2.199 179.171 176.870 0.170 0.000 1.083 55 L CA 1.208 56.131 54.840 0.137 0.000 0.752 55 L CB -1.041 41.098 42.059 0.133 0.000 0.899 55 L HN 0.142 nan 8.230 nan 0.000 0.433 56 Y N -0.561 119.789 120.300 0.082 0.000 2.133 56 Y HA -0.241 4.310 4.550 0.001 0.000 0.287 56 Y C 2.375 178.353 175.900 0.131 0.000 1.134 56 Y CA 1.596 59.761 58.100 0.108 0.000 1.133 56 Y CB -0.106 38.442 38.460 0.148 0.000 0.987 56 Y HN 0.063 nan 8.280 nan 0.000 0.502 57 L N 0.127 121.556 121.223 0.343 0.000 2.046 57 L HA -0.226 4.115 4.340 0.001 0.000 0.208 57 L C 2.366 179.282 176.870 0.076 0.000 1.077 57 L CA 1.830 56.785 54.840 0.193 0.000 0.747 57 L CB -0.553 41.612 42.059 0.177 0.000 0.896 57 L HN 0.307 nan 8.230 nan 0.000 0.432 58 E N 0.018 120.264 120.200 0.077 0.000 2.077 58 E HA -0.216 4.135 4.350 0.001 0.000 0.193 58 E C 2.308 178.923 176.600 0.025 0.000 0.989 58 E CA 1.121 57.549 56.400 0.047 0.000 0.800 58 E CB -0.187 29.545 29.700 0.054 0.000 0.746 58 E HN 0.501 nan 8.360 nan 0.000 0.452 59 A N 1.107 123.924 122.820 -0.005 0.000 1.933 59 A HA -0.206 4.114 4.320 0.001 0.000 0.218 59 A C 2.125 179.734 177.584 0.043 0.000 1.175 59 A CA 1.482 53.481 52.037 -0.064 0.000 0.628 59 A CB -0.459 18.264 19.000 -0.463 0.000 0.814 59 A HN 0.242 nan 8.150 nan 0.000 0.444 60 M N -1.323 118.287 119.600 0.017 0.000 2.175 60 M HA -0.080 4.400 4.480 0.001 0.000 0.264 60 M C 2.097 178.361 176.300 -0.060 0.000 1.063 60 M CA 1.625 56.824 55.300 -0.169 0.000 1.119 60 M CB -0.248 32.103 32.600 -0.414 0.000 1.377 60 M HN 0.428 nan 8.290 nan 0.000 0.415 61 M N -0.118 119.466 119.600 -0.026 0.000 2.252 61 M HA -0.264 4.216 4.480 0.001 0.000 0.257 61 M C 1.351 177.650 176.300 -0.001 0.000 1.077 61 M CA 1.314 56.606 55.300 -0.013 0.000 1.066 61 M CB -0.349 32.253 32.600 0.002 0.000 1.380 61 M HN 0.267 nan 8.290 nan 0.000 0.412 62 L N -0.429 120.812 121.223 0.029 0.000 2.465 62 L HA -0.111 4.229 4.340 0.001 0.000 0.224 62 L C 1.728 178.625 176.870 0.045 0.000 1.145 62 L CA 1.601 56.468 54.840 0.045 0.000 0.834 62 L CB -0.495 41.610 42.059 0.077 0.000 0.944 62 L HN 0.348 nan 8.230 nan 0.000 0.451 63 E N -2.453 117.768 120.200 0.035 0.000 2.441 63 E HA 0.156 4.506 4.350 0.001 0.000 0.207 63 E C 0.194 176.687 176.600 -0.179 0.000 0.803 63 E CA -0.020 56.383 56.400 0.005 0.000 1.240 63 E CB 0.446 30.280 29.700 0.224 0.000 1.233 63 E HN 0.113 nan 8.360 nan 0.000 0.590 64 N N 1.140 119.726 118.700 -0.191 0.000 2.751 64 N HA 0.118 4.859 4.740 0.001 0.000 0.238 64 N C -0.095 175.318 175.510 -0.162 0.000 1.351 64 N CA 0.034 52.906 53.050 -0.296 0.000 0.751 64 N CB 0.798 38.911 38.487 -0.623 0.000 1.342 64 N HN -0.085 nan 8.380 nan 0.000 0.540 65 K N 0.460 120.790 120.400 -0.117 0.000 2.147 65 K HA -0.130 4.191 4.320 0.001 0.000 0.205 65 K C 1.260 177.820 176.600 -0.066 0.000 1.049 65 K CA 1.017 57.261 56.287 -0.072 0.000 0.936 65 K CB 0.367 32.834 32.500 -0.055 0.000 0.722 65 K HN 0.532 nan 8.250 nan 0.000 0.446 66 E N 1.203 121.351 120.200 -0.086 0.000 2.051 66 E HA -0.181 4.169 4.350 0.001 0.000 0.192 66 E C 2.039 178.607 176.600 -0.054 0.000 0.991 66 E CA 0.724 57.083 56.400 -0.069 0.000 0.799 66 E CB 0.055 29.706 29.700 -0.082 0.000 0.748 66 E HN 0.219 nan 8.360 nan 0.000 0.449 67 L N 0.551 121.735 121.223 -0.066 0.000 2.046 67 L HA -0.186 4.155 4.340 0.001 0.000 0.208 67 L C 2.449 179.318 176.870 -0.002 0.000 1.077 67 L CA 1.102 55.928 54.840 -0.023 0.000 0.747 67 L CB -0.286 41.776 42.059 0.005 0.000 0.896 67 L HN 0.166 nan 8.230 nan 0.000 0.432 68 V N 0.361 120.267 119.914 -0.014 0.000 2.252 68 V HA -0.369 3.752 4.120 0.001 0.000 0.249 68 V C 2.513 178.614 176.094 0.013 0.000 1.056 68 V CA 1.986 64.290 62.300 0.008 0.000 1.022 68 V CB -0.560 31.261 31.823 -0.002 0.000 0.641 68 V HN 0.394 nan 8.190 nan 0.000 0.445 69 L N -0.630 120.592 121.223 -0.002 0.000 2.012 69 L HA -0.243 4.097 4.340 0.001 0.000 0.210 69 L C 2.794 179.665 176.870 0.002 0.000 1.073 69 L CA 2.084 56.923 54.840 -0.001 0.000 0.748 69 L CB -0.625 41.428 42.059 -0.010 0.000 0.891 69 L HN 0.262 nan 8.230 nan 0.000 0.431 70 R N 0.409 120.908 120.500 -0.002 0.000 2.081 70 R HA -0.158 4.183 4.340 0.001 0.000 0.235 70 R C 2.315 178.618 176.300 0.005 0.000 1.131 70 R CA 1.389 57.488 56.100 -0.001 0.000 0.960 70 R CB -0.193 30.104 30.300 -0.005 0.000 0.856 70 R HN 0.314 nan 8.270 nan 0.000 0.436 71 I N 0.946 121.525 120.570 0.016 0.000 2.127 71 I HA -0.347 3.824 4.170 0.001 0.000 0.241 71 I C 2.204 178.330 176.117 0.015 0.000 1.075 71 I CA 1.382 62.694 61.300 0.020 0.000 1.334 71 I CB -0.390 37.643 38.000 0.055 0.000 1.040 71 I HN 0.231 nan 8.210 nan 0.000 0.405 72 L N 0.015 121.251 121.223 0.021 0.000 2.081 72 L HA -0.246 4.094 4.340 0.001 0.000 0.212 72 L C 2.613 179.490 176.870 0.011 0.000 1.080 72 L CA 1.632 56.483 54.840 0.019 0.000 0.754 72 L CB -1.166 40.905 42.059 0.020 0.000 0.893 72 L HN 0.289 nan 8.230 nan 0.000 0.433 73 T N -0.529 114.029 114.554 0.007 0.000 2.701 73 T HA -0.119 4.231 4.350 0.001 0.000 0.263 73 T C 2.036 176.737 174.700 0.001 0.000 1.040 73 T CA 1.366 63.468 62.100 0.004 0.000 1.147 73 T CB -0.166 68.703 68.868 0.001 0.000 0.865 73 T HN 0.047 nan 8.240 nan 0.000 0.426 74 V N 2.754 122.666 119.914 -0.004 0.000 2.287 74 V HA -0.214 3.907 4.120 0.001 0.000 0.248 74 V C 2.724 178.811 176.094 -0.012 0.000 1.053 74 V CA 1.987 64.281 62.300 -0.011 0.000 1.027 74 V CB -0.778 31.032 31.823 -0.021 0.000 0.646 74 V HN 0.454 nan 8.190 nan 0.000 0.447 75 R N 0.868 121.361 120.500 -0.012 0.000 2.096 75 R HA -0.277 4.064 4.340 0.001 0.000 0.240 75 R C 2.203 178.506 176.300 0.006 0.000 1.139 75 R CA 2.521 58.615 56.100 -0.010 0.000 0.952 75 R CB -0.538 29.758 30.300 -0.008 0.000 0.854 75 R HN 0.678 nan 8.270 nan 0.000 0.436 76 E N 0.093 120.299 120.200 0.010 0.000 2.150 76 E HA -0.161 4.189 4.350 0.001 0.000 0.193 76 E C 1.526 178.136 176.600 0.018 0.000 0.985 76 E CA 1.215 57.624 56.400 0.015 0.000 0.814 76 E CB 0.054 29.762 29.700 0.014 0.000 0.752 76 E HN 0.420 nan 8.360 nan 0.000 0.466 77 N N 0.396 119.104 118.700 0.014 0.000 2.106 77 N HA -0.137 4.603 4.740 0.001 0.000 0.188 77 N C 1.764 177.290 175.510 0.027 0.000 1.029 77 N CA 0.715 53.776 53.050 0.018 0.000 0.848 77 N CB -0.384 38.110 38.487 0.012 0.000 1.007 77 N HN 0.128 nan 8.380 nan 0.000 0.423 78 L N 1.615 122.850 121.223 0.020 0.000 1.990 78 L HA -0.164 4.177 4.340 0.001 0.000 0.213 78 L C 2.374 179.275 176.870 0.051 0.000 1.072 78 L CA 1.608 56.466 54.840 0.029 0.000 0.755 78 L CB -1.348 40.717 42.059 0.009 0.000 0.889 78 L HN 0.134 nan 8.230 nan 0.000 0.432 79 A N -0.870 121.976 122.820 0.043 0.000 1.903 79 A HA -0.266 4.055 4.320 0.001 0.000 0.219 79 A C 2.185 179.801 177.584 0.052 0.000 1.191 79 A CA 2.032 54.098 52.037 0.049 0.000 0.638 79 A CB -0.566 18.456 19.000 0.037 0.000 0.823 79 A HN 0.531 nan 8.150 nan 0.000 0.451 80 E N -0.934 119.293 120.200 0.045 0.000 2.077 80 E HA -0.148 4.203 4.350 0.001 0.000 0.193 80 E C 2.193 178.841 176.600 0.081 0.000 0.989 80 E CA 1.259 57.686 56.400 0.045 0.000 0.800 80 E CB -0.645 29.078 29.700 0.037 0.000 0.746 80 E HN 0.620 nan 8.360 nan 0.000 0.452 81 G N 0.536 109.397 108.800 0.101 0.000 2.448 81 G HA2 -0.093 3.868 3.960 0.001 0.000 0.218 81 G HA3 -0.093 3.868 3.960 0.001 0.000 0.218 81 G C 1.656 176.718 174.900 0.271 0.000 1.135 81 G CA 0.580 45.777 45.100 0.163 0.000 0.784 81 G HN 0.152 nan 8.290 nan 0.000 0.543 82 V N -0.149 119.889 119.914 0.208 0.000 3.151 82 V HA 0.201 4.322 4.120 0.001 0.000 0.241 82 V C 2.623 178.854 176.094 0.229 0.000 1.173 82 V CA 0.117 62.565 62.300 0.246 0.000 1.154 82 V CB 0.004 31.916 31.823 0.148 0.000 0.898 82 V HN 0.243 nan 8.190 nan 0.000 0.473 83 L N 1.146 122.442 121.223 0.122 0.000 2.043 83 L HA -0.259 4.082 4.340 0.001 0.000 0.212 83 L C 2.712 179.587 176.870 0.009 0.000 1.075 83 L CA 2.572 57.449 54.840 0.062 0.000 0.752 83 L CB -0.547 41.532 42.059 0.033 0.000 0.891 83 L HN 0.607 nan 8.230 nan 0.000 0.432 84 E N -0.083 120.062 120.200 -0.092 0.000 2.150 84 E HA -0.222 4.128 4.350 0.001 0.000 0.193 84 E C 1.930 178.364 176.600 -0.276 0.000 0.985 84 E CA 1.223 57.471 56.400 -0.252 0.000 0.814 84 E CB -0.404 29.035 29.700 -0.434 0.000 0.752 84 E HN 0.476 nan 8.360 nan 0.000 0.466 85 F N 1.049 121.007 119.950 0.013 0.000 2.748 85 F HA 0.130 4.657 4.527 0.000 0.000 0.299 85 F C 1.950 177.756 175.800 0.010 0.000 1.154 85 F CA 0.320 58.327 58.000 0.011 0.000 1.446 85 F CB 0.025 39.032 39.000 0.013 0.000 1.112 85 F HN -0.022 nan 8.300 nan 0.000 0.584 86 L N 0.023 121.330 121.223 0.141 0.000 2.068 86 L HA -0.062 4.279 4.340 0.001 0.000 0.204 86 L C -0.270 176.632 176.870 0.054 0.000 1.076 86 L CA 1.011 55.908 54.840 0.096 0.000 0.753 86 L CB -1.735 40.367 42.059 0.073 0.000 0.910 86 L HN 0.033 nan 8.230 nan 0.000 0.439 87 P HA -0.190 nan 4.420 nan 0.000 0.214 87 P C 1.572 178.885 177.300 0.022 0.000 1.163 87 P CA 2.255 65.364 63.100 0.015 0.000 0.889 87 P CB -0.024 31.677 31.700 0.002 0.000 0.790 88 E N -0.344 119.876 120.200 0.033 0.000 2.085 88 E HA -0.251 4.100 4.350 0.001 0.000 0.194 88 E C 1.977 178.603 176.600 0.043 0.000 0.994 88 E CA 1.977 58.401 56.400 0.040 0.000 0.801 88 E CB -1.511 28.222 29.700 0.056 0.000 0.743 88 E HN 0.220 nan 8.360 nan 0.000 0.453 89 M N -0.276 119.360 119.600 0.060 0.000 2.067 89 M HA -0.119 4.361 4.480 0.001 0.000 0.260 89 M C 2.523 178.839 176.300 0.027 0.000 1.069 89 M CA 1.664 56.994 55.300 0.051 0.000 1.117 89 M CB -0.019 32.624 32.600 0.070 0.000 1.334 89 M HN 0.333 nan 8.290 nan 0.000 0.407 90 V N 0.309 120.235 119.914 0.021 0.000 2.358 90 V HA -0.256 3.865 4.120 0.001 0.000 0.246 90 V C 2.261 178.355 176.094 -0.001 0.000 1.047 90 V CA 1.309 63.611 62.300 0.003 0.000 1.035 90 V CB -0.757 31.061 31.823 -0.008 0.000 0.658 90 V HN 0.455 nan 8.190 nan 0.000 0.452 91 L N 1.329 122.553 121.223 0.002 0.000 2.012 91 L HA -0.184 4.157 4.340 0.001 0.000 0.210 91 L C 2.679 179.550 176.870 0.003 0.000 1.073 91 L CA 2.689 57.529 54.840 -0.001 0.000 0.748 91 L CB -0.854 41.206 42.059 0.003 0.000 0.891 91 L HN 0.543 nan 8.230 nan 0.000 0.431 92 S N -2.265 113.440 115.700 0.008 0.000 2.453 92 S HA -0.159 4.312 4.470 0.001 0.000 0.231 92 S C 1.849 176.451 174.600 0.004 0.000 1.005 92 S CA 0.731 58.935 58.200 0.007 0.000 0.949 92 S CB -0.402 62.805 63.200 0.011 0.000 0.774 92 S HN 0.602 nan 8.310 nan 0.000 0.510 93 Q N 0.803 120.605 119.800 0.004 0.000 2.046 93 Q HA 0.110 4.451 4.340 0.001 0.000 0.200 93 Q C 2.120 178.122 176.000 0.004 0.000 0.975 93 Q CA 1.562 57.366 55.803 0.001 0.000 0.836 93 Q CB -0.341 28.397 28.738 0.000 0.000 0.896 93 Q HN 0.577 nan 8.270 nan 0.000 0.428 94 I N 0.669 121.241 120.570 0.003 0.000 2.163 94 I HA -0.335 3.836 4.170 0.001 0.000 0.243 94 I C 2.290 178.416 176.117 0.015 0.000 1.085 94 I CA 1.293 62.598 61.300 0.009 0.000 1.347 94 I CB -0.189 37.808 38.000 -0.004 0.000 1.044 94 I HN 0.157 nan 8.210 nan 0.000 0.408 95 K N 0.105 120.510 120.400 0.008 0.000 2.009 95 K HA -0.279 4.041 4.320 0.001 0.000 0.210 95 K C 2.223 178.827 176.600 0.006 0.000 1.049 95 K CA 1.712 58.004 56.287 0.008 0.000 0.929 95 K CB -0.212 32.291 32.500 0.005 0.000 0.714 95 K HN 0.348 nan 8.250 nan 0.000 0.440 96 Q N 0.053 119.852 119.800 -0.002 0.000 2.050 96 Q HA -0.164 4.177 4.340 0.001 0.000 0.202 96 Q C 2.264 178.247 176.000 -0.029 0.000 0.980 96 Q CA 1.643 57.437 55.803 -0.015 0.000 0.840 96 Q CB -0.040 28.687 28.738 -0.018 0.000 0.898 96 Q HN 0.192 nan 8.270 nan 0.000 0.424 97 S N 0.262 115.953 115.700 -0.016 0.000 2.356 97 S HA -0.161 4.309 4.470 0.001 0.000 0.223 97 S C 1.620 176.249 174.600 0.048 0.000 1.032 97 S CA 1.382 59.569 58.200 -0.022 0.000 1.005 97 S CB -0.193 63.041 63.200 0.057 0.000 0.867 97 S HN 0.387 nan 8.310 nan 0.000 0.449 98 N N 1.225 119.977 118.700 0.086 0.000 2.036 98 N HA -0.073 4.668 4.740 0.001 0.000 0.195 98 N C 1.898 177.447 175.510 0.065 0.000 1.037 98 N CA 1.535 54.645 53.050 0.101 0.000 0.855 98 N CB -1.379 37.140 38.487 0.053 0.000 1.033 98 N HN 0.505 nan 8.380 nan 0.000 0.423 99 G N 1.093 109.905 108.800 0.020 0.000 2.529 99 G HA2 -0.310 3.650 3.960 0.001 0.000 0.219 99 G HA3 -0.310 3.650 3.960 0.001 0.000 0.219 99 G C 1.536 176.427 174.900 -0.016 0.000 1.177 99 G CA 1.136 46.237 45.100 0.003 0.000 0.773 99 G HN 0.314 nan 8.290 nan 0.000 0.573 100 N N 0.200 118.858 118.700 -0.070 0.000 2.149 100 N HA -0.072 4.669 4.740 0.001 0.000 0.188 100 N C 1.923 177.356 175.510 -0.128 0.000 1.019 100 N CA 1.085 54.058 53.050 -0.129 0.000 0.857 100 N CB -0.470 37.885 38.487 -0.221 0.000 0.997 100 N HN 0.422 nan 8.380 nan 0.000 0.426 101 H N 0.462 119.527 119.070 -0.007 0.000 2.326 101 H HA 0.095 4.651 4.556 0.001 0.000 0.301 101 H C 2.103 177.428 175.328 -0.006 0.000 1.081 101 H CA 1.020 57.064 56.048 -0.007 0.000 1.334 101 H CB 0.020 29.776 29.762 -0.009 0.000 1.385 101 H HN 0.179 nan 8.280 nan 0.000 0.504 102 R N 0.666 121.234 120.500 0.114 0.000 2.103 102 R HA -0.108 4.232 4.340 0.001 0.000 0.234 102 R C 2.648 178.969 176.300 0.036 0.000 1.132 102 R CA 1.511 57.647 56.100 0.060 0.000 0.925 102 R CB -0.140 30.185 30.300 0.041 0.000 0.842 102 R HN 0.230 nan 8.270 nan 0.000 0.430 103 R N -0.241 120.271 120.500 0.020 0.000 2.117 103 R HA -0.149 4.191 4.340 0.001 0.000 0.243 103 R C 2.544 178.849 176.300 0.009 0.000 1.143 103 R CA 1.657 57.762 56.100 0.008 0.000 0.968 103 R CB -0.382 29.916 30.300 -0.004 0.000 0.863 103 R HN 0.217 nan 8.270 nan 0.000 0.444 104 S N 1.006 116.714 115.700 0.013 0.000 2.355 104 S HA -0.094 4.376 4.470 0.001 0.000 0.222 104 S C 1.929 176.546 174.600 0.028 0.000 1.031 104 S CA 0.931 59.141 58.200 0.017 0.000 0.993 104 S CB -0.118 63.093 63.200 0.018 0.000 0.859 104 S HN 0.390 nan 8.310 nan 0.000 0.453 105 L N 0.886 122.134 121.223 0.042 0.000 2.083 105 L HA 0.040 4.380 4.340 0.001 0.000 0.209 105 L C 2.196 179.079 176.870 0.021 0.000 1.083 105 L CA 1.428 56.289 54.840 0.034 0.000 0.752 105 L CB -0.302 41.780 42.059 0.038 0.000 0.899 105 L HN 0.383 nan 8.230 nan 0.000 0.433 106 L N 0.157 121.392 121.223 0.019 0.000 2.093 106 L HA -0.137 4.203 4.340 0.001 0.000 0.208 106 L C 3.156 180.032 176.870 0.009 0.000 1.085 106 L CA 1.318 56.166 54.840 0.012 0.000 0.755 106 L CB -1.312 40.753 42.059 0.011 0.000 0.904 106 L HN 0.428 nan 8.230 nan 0.000 0.435 107 E N 0.957 121.162 120.200 0.009 0.000 2.110 107 E HA -0.240 4.111 4.350 0.001 0.000 0.193 107 E C 2.517 179.121 176.600 0.007 0.000 0.988 107 E CA 1.858 58.261 56.400 0.006 0.000 0.804 107 E CB -0.924 28.778 29.700 0.005 0.000 0.745 107 E HN 0.572 nan 8.360 nan 0.000 0.458 108 R N 0.364 120.870 120.500 0.009 0.000 2.081 108 R HA 0.156 4.497 4.340 0.001 0.000 0.235 108 R C 2.651 178.955 176.300 0.006 0.000 1.131 108 R CA 1.446 57.551 56.100 0.008 0.000 0.960 108 R CB -1.318 28.989 30.300 0.011 0.000 0.856 108 R HN 0.525 nan 8.270 nan 0.000 0.436 109 L N 0.492 121.719 121.223 0.007 0.000 1.990 109 L HA -0.175 4.165 4.340 0.001 0.000 0.213 109 L C 3.413 180.286 176.870 0.004 0.000 1.072 109 L CA 2.470 57.313 54.840 0.005 0.000 0.755 109 L CB -0.919 41.144 42.059 0.005 0.000 0.889 109 L HN 0.655 nan 8.230 nan 0.000 0.432 110 T N -1.182 113.375 114.554 0.004 0.000 2.569 110 T HA -0.113 4.238 4.350 0.001 0.000 0.263 110 T C 1.331 176.032 174.700 0.003 0.000 1.074 110 T CA 2.180 64.281 62.100 0.003 0.000 1.176 110 T CB -0.717 68.152 68.868 0.003 0.000 0.863 110 T HN 0.336 nan 8.240 nan 0.000 0.410 111 Q N 0.000 119.802 119.800 0.003 0.000 2.315 111 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 111 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 111 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 111 Q HN 0.000 nan 8.270 nan 0.000 0.481