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 3kjk_1_A DATA FIRST_RESID 2 DATA SEQUENCE DIRYFGTTPR YSEAVGANGL IFLSGXVPEN GETAAEQTAD VLAQIDRWLA DATA SEQUENCE ECGSDKAHVL DAVIYLRDXG DYAEXNGVWD AWVAAGRTPA RACVEARLAR DATA SEQUENCE PEWRVEIKIT AVKRD 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 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.289 176.300 -0.018 0.000 2.045 2 D CA 0.000 54.003 54.000 0.006 0.000 0.868 2 D CB 0.000 40.807 40.800 0.011 0.000 0.688 3 I N 1.544 122.084 120.570 -0.050 0.000 2.359 3 I HA 0.436 4.607 4.170 0.002 0.000 0.294 3 I C 0.371 176.341 176.117 -0.245 0.000 0.987 3 I CA -0.607 60.584 61.300 -0.181 0.000 1.225 3 I CB 1.245 39.068 38.000 -0.296 0.000 1.366 3 I HN -0.050 nan 8.210 nan 0.000 0.466 4 R N 5.295 125.640 120.500 -0.258 0.000 2.393 4 R HA 0.525 4.866 4.340 0.002 0.000 0.310 4 R C -1.572 174.494 176.300 -0.391 0.000 0.968 4 R CA -0.702 55.250 56.100 -0.246 0.000 0.867 4 R CB 1.480 31.746 30.300 -0.057 0.000 1.124 4 R HN 0.423 nan 8.270 nan 0.000 0.450 5 Y N 2.466 122.625 120.300 -0.234 0.000 2.341 5 Y HA 0.414 4.965 4.550 0.002 0.000 0.337 5 Y C -0.384 175.308 175.900 -0.346 0.000 1.014 5 Y CA -0.607 57.410 58.100 -0.138 0.000 1.111 5 Y CB 1.185 39.595 38.460 -0.083 0.000 1.194 5 Y HN 0.396 nan 8.280 nan 0.000 0.462 6 F N 0.454 120.509 119.950 0.176 0.000 2.529 6 F HA 0.553 5.082 4.527 0.003 0.000 0.320 6 F C 0.697 176.531 175.800 0.056 0.000 1.118 6 F CA -1.210 56.892 58.000 0.169 0.000 0.915 6 F CB 2.232 41.368 39.000 0.227 0.000 1.161 6 F HN 0.703 nan 8.300 nan 0.000 0.445 7 G N 1.724 110.691 108.800 0.279 0.000 2.295 7 G HA2 -0.248 3.713 3.960 0.002 0.000 0.287 7 G HA3 -0.248 3.713 3.960 0.002 0.000 0.287 7 G C -0.078 174.798 174.900 -0.039 0.000 1.055 7 G CA -0.047 45.128 45.100 0.125 0.000 0.922 7 G HN 0.683 nan 8.290 nan 0.000 0.503 8 T N 1.059 115.605 114.554 -0.013 0.000 2.888 8 T HA 0.515 4.866 4.350 0.002 0.000 0.301 8 T C 0.987 175.588 174.700 -0.165 0.000 1.001 8 T CA 0.897 62.940 62.100 -0.095 0.000 1.147 8 T CB 1.182 69.999 68.868 -0.085 0.000 0.931 8 T HN 1.107 nan 8.240 nan 0.000 0.541 9 T N 0.806 115.187 114.554 -0.288 0.000 2.910 9 T HA 0.513 4.865 4.350 0.002 0.000 0.287 9 T C -2.016 172.551 174.700 -0.222 0.000 1.050 9 T CA -2.017 59.910 62.100 -0.288 0.000 1.011 9 T CB 1.229 69.809 68.868 -0.480 0.000 1.195 9 T HN 0.136 nan 8.240 nan 0.000 0.540 10 P HA 0.096 nan 4.420 nan 0.000 0.221 10 P C 1.310 178.567 177.300 -0.071 0.000 1.145 10 P CA 0.699 63.741 63.100 -0.096 0.000 0.795 10 P CB 0.166 31.829 31.700 -0.061 0.000 0.775 11 R N -1.699 118.750 120.500 -0.085 0.000 2.167 11 R HA 0.100 4.442 4.340 0.002 0.000 0.201 11 R C 0.096 176.478 176.300 0.137 0.000 1.024 11 R CA 0.454 56.585 56.100 0.052 0.000 1.053 11 R CB 0.440 30.848 30.300 0.179 0.000 0.987 11 R HN 0.211 nan 8.270 nan 0.000 0.493 12 Y N -3.792 116.501 120.300 -0.012 0.000 2.713 12 Y HA 0.573 5.124 4.550 0.002 0.000 0.335 12 Y C -1.520 174.372 175.900 -0.012 0.000 1.222 12 Y CA -1.377 56.718 58.100 -0.008 0.000 1.061 12 Y CB 0.945 39.398 38.460 -0.012 0.000 1.314 12 Y HN -0.291 nan 8.280 nan 0.000 0.453 13 S N 1.477 117.291 115.700 0.190 0.000 2.501 13 S HA 0.251 4.722 4.470 0.002 0.000 0.301 13 S C 0.387 175.084 174.600 0.163 0.000 1.096 13 S CA -0.826 57.439 58.200 0.108 0.000 1.063 13 S CB 1.571 64.894 63.200 0.205 0.000 1.042 13 S HN 0.724 nan 8.310 nan 0.000 0.494 14 E N 1.208 121.352 120.200 -0.094 0.000 2.153 14 E HA -0.019 4.333 4.350 0.002 0.000 0.194 14 E C 0.550 176.960 176.600 -0.316 0.000 0.988 14 E CA 0.651 56.802 56.400 -0.415 0.000 0.811 14 E CB 0.104 28.938 29.700 -1.442 0.000 0.746 14 E HN 0.626 nan 8.360 nan 0.000 0.466 15 A N 0.407 123.168 122.820 -0.097 0.000 2.547 15 A HA 0.517 4.839 4.320 0.002 0.000 0.297 15 A C -0.843 176.905 177.584 0.274 0.000 1.056 15 A CA -0.617 51.467 52.037 0.078 0.000 0.688 15 A CB 1.883 20.893 19.000 0.016 0.000 1.282 15 A HN 0.010 nan 8.150 nan 0.000 0.400 16 V N -0.008 120.046 119.914 0.234 0.000 2.789 16 V HA 1.013 5.135 4.120 0.002 0.000 0.311 16 V C -0.070 176.148 176.094 0.206 0.000 1.073 16 V CA 0.243 62.651 62.300 0.179 0.000 0.921 16 V CB 1.687 33.505 31.823 -0.007 0.000 1.009 16 V HN 1.823 nan 8.190 nan 0.000 0.426 17 G N 2.425 111.324 108.800 0.165 0.000 2.542 17 G HA2 0.975 4.937 3.960 0.002 0.000 0.311 17 G HA3 0.975 4.937 3.960 0.002 0.000 0.311 17 G C -0.765 174.184 174.900 0.080 0.000 1.298 17 G CA -0.420 44.783 45.100 0.172 0.000 0.973 17 G HN 1.927 nan 8.290 nan 0.000 0.487 18 A N 1.674 124.558 122.820 0.107 0.000 2.512 18 A HA 0.627 4.948 4.320 0.002 0.000 0.294 18 A C 0.069 177.702 177.584 0.082 0.000 1.054 18 A CA -0.503 51.573 52.037 0.066 0.000 0.756 18 A CB 0.966 19.989 19.000 0.037 0.000 1.293 18 A HN 1.750 nan 8.150 nan 0.000 0.395 19 N N 0.889 119.623 118.700 0.056 0.000 2.714 19 N HA -0.121 4.621 4.740 0.002 0.000 0.253 19 N C 1.221 176.762 175.510 0.050 0.000 1.024 19 N CA 2.699 55.779 53.050 0.050 0.000 0.726 19 N CB -0.908 37.609 38.487 0.050 0.000 0.908 19 N HN 2.562 nan 8.380 nan 0.000 0.542 20 G N -1.654 107.175 108.800 0.048 0.000 2.220 20 G HA2 -0.329 3.633 3.960 0.002 0.000 0.269 20 G HA3 -0.329 3.633 3.960 0.002 0.000 0.269 20 G C 0.231 175.147 174.900 0.027 0.000 0.977 20 G CA 0.678 45.798 45.100 0.033 0.000 0.634 20 G HN 0.510 nan 8.290 nan 0.000 0.539 21 L N 0.322 121.574 121.223 0.049 0.000 2.375 21 L HA 0.676 5.018 4.340 0.002 0.000 0.271 21 L C 0.458 177.345 176.870 0.029 0.000 1.107 21 L CA -0.679 54.171 54.840 0.017 0.000 0.806 21 L CB 1.313 43.422 42.059 0.082 0.000 1.146 21 L HN 0.095 nan 8.230 nan 0.000 0.447 22 I N 2.279 122.783 120.570 -0.111 0.000 2.466 22 I HA 0.310 4.482 4.170 0.002 0.000 0.289 22 I C -1.061 174.926 176.117 -0.217 0.000 1.026 22 I CA -0.182 61.086 61.300 -0.053 0.000 1.078 22 I CB 1.794 39.758 38.000 -0.059 0.000 1.249 22 I HN 0.283 nan 8.210 nan 0.000 0.429 23 F N 6.419 126.383 119.950 0.023 0.000 2.426 23 F HA 0.519 5.047 4.527 0.003 0.000 0.348 23 F C -0.129 175.683 175.800 0.019 0.000 1.124 23 F CA -0.602 57.414 58.000 0.027 0.000 1.008 23 F CB 1.233 40.251 39.000 0.028 0.000 1.139 23 F HN 0.085 nan 8.300 nan 0.000 0.452 24 L N 2.409 123.712 121.223 0.133 0.000 2.325 24 L HA 0.420 4.762 4.340 0.002 0.000 0.279 24 L C 0.511 177.415 176.870 0.057 0.000 1.054 24 L CA -0.721 54.157 54.840 0.063 0.000 0.804 24 L CB 1.509 43.590 42.059 0.037 0.000 1.200 24 L HN 0.549 nan 8.230 nan 0.000 0.436 25 S N 0.881 116.572 115.700 -0.015 0.000 2.576 25 S HA 0.175 4.647 4.470 0.002 0.000 0.272 25 S C 0.674 175.230 174.600 -0.074 0.000 1.352 25 S CA -0.129 58.030 58.200 -0.068 0.000 1.021 25 S CB 1.040 64.129 63.200 -0.186 0.000 0.887 25 S HN 0.792 nan 8.310 nan 0.000 0.542 29 P HA 0.419 nan 4.420 nan 0.000 0.268 29 P C -0.027 177.107 177.300 -0.278 0.000 1.204 29 P CA 0.306 63.183 63.100 -0.372 0.000 0.768 29 P CB 0.704 32.252 31.700 -0.253 0.000 0.842 30 E N 0.800 120.934 120.200 -0.109 0.000 2.434 30 E HA 0.118 4.470 4.350 0.002 0.000 0.207 30 E C 0.096 176.713 176.600 0.028 0.000 0.929 30 E CA 0.211 56.605 56.400 -0.011 0.000 1.001 30 E CB 0.348 30.051 29.700 0.006 0.000 1.016 30 E HN 0.477 nan 8.360 nan 0.000 0.502 31 N N -0.142 118.563 118.700 0.009 0.000 2.455 31 N HA 0.464 5.205 4.740 0.002 0.000 0.278 31 N C -0.365 175.157 175.510 0.021 0.000 1.291 31 N CA 0.119 53.183 53.050 0.024 0.000 0.780 31 N CB 2.214 40.710 38.487 0.015 0.000 1.520 31 N HN 0.142 nan 8.380 nan 0.000 0.486 32 G N 0.331 109.150 108.800 0.031 0.000 2.663 32 G HA2 -0.142 3.820 3.960 0.002 0.000 0.686 32 G HA3 -0.142 3.820 3.960 0.002 0.000 0.686 32 G C -0.259 174.669 174.900 0.048 0.000 1.246 32 G CA -0.323 44.795 45.100 0.030 0.000 0.795 32 G HN 0.631 nan 8.290 nan 0.000 0.627 33 E N -0.933 119.293 120.200 0.043 0.000 2.444 33 E HA 0.153 4.505 4.350 0.002 0.000 0.203 33 E C 1.679 178.308 176.600 0.048 0.000 0.847 33 E CA 0.535 56.966 56.400 0.051 0.000 1.142 33 E CB 0.295 30.020 29.700 0.042 0.000 1.125 33 E HN 0.929 nan 8.360 nan 0.000 0.521 34 T N -1.028 113.548 114.554 0.036 0.000 2.813 34 T HA 0.378 4.729 4.350 0.002 0.000 0.297 34 T C 1.298 176.017 174.700 0.032 0.000 1.036 34 T CA -0.007 62.112 62.100 0.033 0.000 1.044 34 T CB 1.583 70.466 68.868 0.026 0.000 0.993 34 T HN 0.081 nan 8.240 nan 0.000 0.535 35 A N 1.530 124.370 122.820 0.032 0.000 1.940 35 A HA 0.128 4.450 4.320 0.002 0.000 0.219 35 A C 2.665 180.259 177.584 0.017 0.000 1.176 35 A CA 1.979 54.033 52.037 0.029 0.000 0.631 35 A CB -1.579 17.440 19.000 0.032 0.000 0.814 35 A HN 1.266 nan 8.150 nan 0.000 0.446 36 A N -0.143 122.687 122.820 0.016 0.000 1.865 36 A HA -0.207 4.115 4.320 0.002 0.000 0.217 36 A C 1.924 179.512 177.584 0.005 0.000 1.191 36 A CA 1.789 53.833 52.037 0.012 0.000 0.623 36 A CB -0.655 18.354 19.000 0.015 0.000 0.826 36 A HN 0.625 nan 8.150 nan 0.000 0.444 37 E N -0.452 119.753 120.200 0.008 0.000 2.077 37 E HA -0.230 4.122 4.350 0.002 0.000 0.193 37 E C 2.355 178.950 176.600 -0.008 0.000 0.989 37 E CA 1.487 57.890 56.400 0.004 0.000 0.800 37 E CB -0.191 29.516 29.700 0.013 0.000 0.746 37 E HN 0.714 nan 8.360 nan 0.000 0.452 38 Q N -0.091 119.706 119.800 -0.005 0.000 2.079 38 Q HA -0.106 4.236 4.340 0.002 0.000 0.200 38 Q C 2.290 178.260 176.000 -0.051 0.000 0.974 38 Q CA 1.554 57.343 55.803 -0.024 0.000 0.840 38 Q CB -0.058 28.677 28.738 -0.004 0.000 0.898 38 Q HN 0.257 nan 8.270 nan 0.000 0.430 39 T N 1.259 115.790 114.554 -0.039 0.000 2.684 39 T HA -0.189 4.163 4.350 0.002 0.000 0.267 39 T C 1.960 176.599 174.700 -0.101 0.000 1.036 39 T CA 1.392 63.457 62.100 -0.058 0.000 1.148 39 T CB -0.341 68.514 68.868 -0.022 0.000 0.863 39 T HN 0.400 nan 8.240 nan 0.000 0.436 40 A N 1.339 124.116 122.820 -0.072 0.000 1.940 40 A HA -0.172 4.150 4.320 0.002 0.000 0.219 40 A C 2.067 179.594 177.584 -0.095 0.000 1.176 40 A CA 2.198 54.185 52.037 -0.084 0.000 0.631 40 A CB -0.867 18.115 19.000 -0.030 0.000 0.814 40 A HN 0.591 nan 8.150 nan 0.000 0.446 41 D N -0.847 119.510 120.400 -0.073 0.000 2.097 41 D HA -0.113 4.528 4.640 0.002 0.000 0.197 41 D C 1.791 178.038 176.300 -0.088 0.000 0.984 41 D CA 1.474 55.435 54.000 -0.064 0.000 0.826 41 D CB -0.043 40.727 40.800 -0.050 0.000 0.973 41 D HN 0.116 nan 8.370 nan 0.000 0.460 42 V N 0.547 120.390 119.914 -0.118 0.000 2.287 42 V HA -0.249 3.873 4.120 0.002 0.000 0.248 42 V C 2.579 178.567 176.094 -0.177 0.000 1.053 42 V CA 1.474 63.694 62.300 -0.133 0.000 1.027 42 V CB -0.542 31.197 31.823 -0.139 0.000 0.646 42 V HN 0.350 nan 8.190 nan 0.000 0.447 43 L N -0.107 120.928 121.223 -0.314 0.000 2.083 43 L HA -0.146 4.196 4.340 0.002 0.000 0.209 43 L C 2.681 179.376 176.870 -0.292 0.000 1.083 43 L CA 1.436 55.907 54.840 -0.615 0.000 0.752 43 L CB -0.782 40.570 42.059 -1.179 0.000 0.899 43 L HN 0.368 nan 8.230 nan 0.000 0.433 44 A N -0.448 122.289 122.820 -0.138 0.000 1.933 44 A HA -0.232 4.090 4.320 0.002 0.000 0.218 44 A C 2.236 179.825 177.584 0.008 0.000 1.175 44 A CA 1.423 53.453 52.037 -0.012 0.000 0.628 44 A CB -0.373 18.619 19.000 -0.013 0.000 0.814 44 A HN 0.470 nan 8.150 nan 0.000 0.444 45 Q N -0.585 119.219 119.800 0.006 0.000 2.079 45 Q HA -0.071 4.271 4.340 0.002 0.000 0.200 45 Q C 1.997 178.102 176.000 0.175 0.000 0.974 45 Q CA 1.406 57.261 55.803 0.087 0.000 0.840 45 Q CB -0.300 28.520 28.738 0.136 0.000 0.898 45 Q HN 0.737 nan 8.270 nan 0.000 0.430 46 I N 1.129 121.769 120.570 0.117 0.000 2.226 46 I HA -0.293 3.879 4.170 0.002 0.000 0.245 46 I C 1.629 177.873 176.117 0.211 0.000 1.100 46 I CA 1.021 62.421 61.300 0.168 0.000 1.374 46 I CB -0.270 37.769 38.000 0.065 0.000 1.057 46 I HN 0.163 nan 8.210 nan 0.000 0.413 47 D N 0.750 121.276 120.400 0.209 0.000 2.104 47 D HA -0.171 4.471 4.640 0.002 0.000 0.194 47 D C 2.353 178.688 176.300 0.059 0.000 0.994 47 D CA 1.265 55.377 54.000 0.186 0.000 0.830 47 D CB -0.244 40.677 40.800 0.202 0.000 0.959 47 D HN 0.303 nan 8.370 nan 0.000 0.452 48 R N -0.598 119.889 120.500 -0.022 0.000 2.081 48 R HA -0.118 4.223 4.340 0.002 0.000 0.235 48 R C 2.468 178.617 176.300 -0.252 0.000 1.131 48 R CA 1.144 57.128 56.100 -0.194 0.000 0.960 48 R CB -0.350 29.744 30.300 -0.344 0.000 0.856 48 R HN 0.321 nan 8.270 nan 0.000 0.436 49 W N 0.945 122.249 121.300 0.005 0.000 2.409 49 W HA -0.010 4.652 4.660 0.003 0.000 0.299 49 W C 2.033 178.497 176.519 -0.091 0.000 1.203 49 W CA 0.244 57.572 57.345 -0.029 0.000 1.298 49 W CB -0.323 29.137 29.460 0.000 0.000 1.127 49 W HN -0.006 nan 8.180 nan 0.000 0.528 50 L N 0.217 121.529 121.223 0.149 0.000 1.990 50 L HA -0.297 4.044 4.340 0.002 0.000 0.213 50 L C 2.679 179.533 176.870 -0.027 0.000 1.072 50 L CA 1.578 56.446 54.840 0.046 0.000 0.755 50 L CB -1.384 40.724 42.059 0.080 0.000 0.889 50 L HN 0.028 nan 8.230 nan 0.000 0.432 51 A N -0.686 122.118 122.820 -0.027 0.000 1.908 51 A HA -0.225 4.097 4.320 0.002 0.000 0.218 51 A C 2.228 179.769 177.584 -0.070 0.000 1.181 51 A CA 1.608 53.612 52.037 -0.055 0.000 0.627 51 A CB -0.453 18.512 19.000 -0.059 0.000 0.818 51 A HN 0.393 nan 8.150 nan 0.000 0.445 52 E N -0.559 119.591 120.200 -0.083 0.000 2.118 52 E HA -0.192 4.160 4.350 0.002 0.000 0.195 52 E C 1.757 178.246 176.600 -0.184 0.000 0.992 52 E CA 1.481 57.845 56.400 -0.060 0.000 0.804 52 E CB -0.356 29.361 29.700 0.029 0.000 0.741 52 E HN 0.645 nan 8.360 nan 0.000 0.458 53 C N -0.112 118.971 119.300 -0.362 0.000 2.697 53 C HA 0.281 4.742 4.460 0.002 0.000 0.267 53 C C 1.449 176.323 174.990 -0.194 0.000 1.278 53 C CA 0.338 59.022 59.018 -0.558 0.000 1.708 53 C CB -0.722 26.666 27.740 -0.587 0.000 1.860 53 C HN 0.609 nan 8.230 nan 0.000 0.589 54 G N 1.123 109.857 108.800 -0.111 0.000 2.149 54 G HA2 -0.178 3.783 3.960 0.002 0.000 0.235 54 G HA3 -0.178 3.783 3.960 0.002 0.000 0.235 54 G C 0.062 174.894 174.900 -0.113 0.000 1.018 54 G CA 0.526 45.580 45.100 -0.076 0.000 0.728 54 G HN 0.576 nan 8.290 nan 0.000 0.508 55 S N -0.766 114.870 115.700 -0.106 0.000 2.811 55 S HA 0.824 5.296 4.470 0.002 0.000 0.311 55 S C -0.797 173.772 174.600 -0.051 0.000 1.152 55 S CA 0.617 58.755 58.200 -0.102 0.000 0.864 55 S CB 1.787 64.950 63.200 -0.061 0.000 1.226 55 S HN 1.089 nan 8.310 nan 0.000 0.541 56 D N -1.114 119.290 120.400 0.006 0.000 2.713 56 D HA 0.244 4.885 4.640 0.002 0.000 0.306 56 D C 0.024 176.340 176.300 0.027 0.000 1.299 56 D CA -0.684 53.330 54.000 0.024 0.000 0.823 56 D CB 0.266 41.071 40.800 0.008 0.000 1.353 56 D HN 0.481 nan 8.370 nan 0.000 0.447 57 K N -0.657 119.688 120.400 -0.091 0.000 2.280 57 K HA 0.031 4.352 4.320 0.002 0.000 0.202 57 K C 1.355 177.786 176.600 -0.281 0.000 1.047 57 K CA 1.184 57.303 56.287 -0.280 0.000 0.942 57 K CB -0.271 31.695 32.500 -0.890 0.000 0.739 57 K HN 0.337 nan 8.250 nan 0.000 0.457 58 A N 1.202 123.905 122.820 -0.196 0.000 2.238 58 A HA 0.018 4.340 4.320 0.002 0.000 0.208 58 A C 0.141 177.477 177.584 -0.412 0.000 1.177 58 A CA 0.270 52.146 52.037 -0.269 0.000 0.804 58 A CB -0.409 18.442 19.000 -0.248 0.000 0.823 58 A HN 0.455 nan 8.150 nan 0.000 0.482 59 H N -1.591 117.421 119.070 -0.096 0.000 2.575 59 H HA 0.351 4.909 4.556 0.002 0.000 0.256 59 H C -0.646 174.655 175.328 -0.045 0.000 1.162 59 H CA -0.377 55.633 56.048 -0.063 0.000 0.969 59 H CB 0.477 30.206 29.762 -0.056 0.000 1.796 59 H HN 0.118 nan 8.280 nan 0.000 0.607 60 V N 1.952 121.878 119.914 0.020 0.000 2.498 60 V HA 0.048 4.169 4.120 0.002 0.000 0.279 60 V C 1.138 177.247 176.094 0.024 0.000 1.048 60 V CA 0.028 62.355 62.300 0.044 0.000 0.967 60 V CB 1.400 33.285 31.823 0.103 0.000 0.988 60 V HN 0.507 nan 8.190 nan 0.000 0.473 61 L N 2.299 123.529 121.223 0.012 0.000 2.221 61 L HA 0.344 4.686 4.340 0.002 0.000 0.202 61 L C 0.457 177.342 176.870 0.026 0.000 1.074 61 L CA 0.735 55.575 54.840 0.001 0.000 0.795 61 L CB 0.203 42.241 42.059 -0.034 0.000 0.960 61 L HN 0.661 nan 8.230 nan 0.000 0.458 62 D N -0.685 119.735 120.400 0.033 0.000 2.947 62 D HA 0.618 5.260 4.640 0.002 0.000 0.224 62 D C -1.410 174.934 176.300 0.073 0.000 1.230 62 D CA -0.194 53.830 54.000 0.041 0.000 0.871 62 D CB 2.225 43.026 40.800 0.001 0.000 1.671 62 D HN 0.076 nan 8.370 nan 0.000 0.507 63 A N 2.366 125.229 122.820 0.071 0.000 2.402 63 A HA 0.614 4.936 4.320 0.002 0.000 0.291 63 A C -1.451 176.070 177.584 -0.104 0.000 1.051 63 A CA -0.612 51.454 52.037 0.049 0.000 0.716 63 A CB 1.410 20.538 19.000 0.214 0.000 1.223 63 A HN 0.362 nan 8.150 nan 0.000 0.425 64 V N 3.836 123.662 119.914 -0.146 0.000 2.370 64 V HA 0.427 4.549 4.120 0.002 0.000 0.283 64 V C -0.331 175.498 176.094 -0.442 0.000 1.023 64 V CA -0.169 61.938 62.300 -0.322 0.000 0.857 64 V CB 1.251 32.864 31.823 -0.349 0.000 0.985 64 V HN 0.725 nan 8.190 nan 0.000 0.443 65 I N 5.610 125.887 120.570 -0.489 0.000 2.354 65 I HA 0.400 4.572 4.170 0.002 0.000 0.286 65 I C -1.049 174.842 176.117 -0.376 0.000 1.007 65 I CA -0.501 60.572 61.300 -0.379 0.000 1.167 65 I CB 0.974 38.762 38.000 -0.353 0.000 1.320 65 I HN 0.497 nan 8.210 nan 0.000 0.458 66 Y N 6.558 126.829 120.300 -0.049 0.000 2.341 66 Y HA 0.525 5.076 4.550 0.002 0.000 0.340 66 Y C -0.035 175.861 175.900 -0.007 0.000 0.997 66 Y CA -0.593 57.495 58.100 -0.021 0.000 1.149 66 Y CB 0.892 39.348 38.460 -0.007 0.000 1.171 66 Y HN 0.344 nan 8.280 nan 0.000 0.494 67 L N 3.984 125.288 121.223 0.135 0.000 2.317 67 L HA 0.482 4.824 4.340 0.002 0.000 0.281 67 L C 1.533 178.464 176.870 0.102 0.000 1.024 67 L CA -0.793 54.108 54.840 0.102 0.000 0.810 67 L CB 1.908 44.015 42.059 0.079 0.000 1.240 67 L HN 0.704 nan 8.230 nan 0.000 0.427 68 R N 1.020 121.578 120.500 0.097 0.000 2.083 68 R HA -0.132 4.209 4.340 0.002 0.000 0.237 68 R C 0.331 176.664 176.300 0.056 0.000 1.137 68 R CA 1.601 57.748 56.100 0.078 0.000 0.951 68 R CB 0.245 30.595 30.300 0.082 0.000 0.851 68 R HN 0.747 nan 8.270 nan 0.000 0.434 72 D N 0.120 120.572 120.400 0.087 0.000 2.342 72 D HA 0.182 4.824 4.640 0.002 0.000 0.221 72 D C 1.326 177.692 176.300 0.110 0.000 1.101 72 D CA -0.456 53.594 54.000 0.082 0.000 0.837 72 D CB 0.354 41.193 40.800 0.065 0.000 0.938 72 D HN 0.319 nan 8.370 nan 0.000 0.508 73 Y N 2.153 122.449 120.300 -0.007 0.000 2.114 73 Y HA -0.235 4.317 4.550 0.003 0.000 0.284 73 Y C 2.253 178.148 175.900 -0.008 0.000 1.143 73 Y CA 1.917 60.005 58.100 -0.019 0.000 1.135 73 Y CB -0.306 38.139 38.460 -0.024 0.000 0.980 73 Y HN 0.011 nan 8.280 nan 0.000 0.499 74 A N 0.087 122.901 122.820 -0.010 0.000 1.902 74 A HA -0.135 4.187 4.320 0.002 0.000 0.217 74 A C 1.557 179.101 177.584 -0.067 0.000 1.181 74 A CA 1.008 52.992 52.037 -0.087 0.000 0.623 74 A CB -0.831 18.171 19.000 0.003 0.000 0.818 74 A HN 0.599 nan 8.150 nan 0.000 0.443 78 G N 1.573 110.379 108.800 0.010 0.000 2.469 78 G HA2 -0.203 3.758 3.960 0.002 0.000 0.219 78 G HA3 -0.203 3.758 3.960 0.002 0.000 0.219 78 G C 1.406 176.346 174.900 0.066 0.000 1.150 78 G CA 1.850 46.971 45.100 0.034 0.000 0.763 78 G HN 0.200 nan 8.290 nan 0.000 0.561 79 V N -0.051 119.910 119.914 0.079 0.000 2.407 79 V HA -0.064 4.058 4.120 0.002 0.000 0.245 79 V C 2.286 178.472 176.094 0.153 0.000 1.041 79 V CA 1.452 63.805 62.300 0.088 0.000 1.040 79 V CB -0.629 31.224 31.823 0.049 0.000 0.671 79 V HN 0.660 nan 8.190 nan 0.000 0.455 80 W N 1.728 123.030 121.300 0.004 0.000 2.335 80 W HA -0.224 4.437 4.660 0.002 0.000 0.311 80 W C 1.976 178.579 176.519 0.140 0.000 1.213 80 W CA 2.297 59.681 57.345 0.065 0.000 1.274 80 W CB -0.386 29.071 29.460 -0.005 0.000 1.148 80 W HN 0.352 nan 8.180 nan 0.000 0.498 81 D N 0.594 121.116 120.400 0.203 0.000 2.123 81 D HA -0.139 4.502 4.640 0.002 0.000 0.196 81 D C 2.287 178.581 176.300 -0.010 0.000 0.992 81 D CA 2.183 56.232 54.000 0.081 0.000 0.833 81 D CB -0.848 40.015 40.800 0.106 0.000 0.954 81 D HN 0.179 nan 8.370 nan 0.000 0.455 82 A N -0.805 122.032 122.820 0.029 0.000 2.167 82 A HA -0.056 4.266 4.320 0.002 0.000 0.214 82 A C 1.887 179.480 177.584 0.015 0.000 1.151 82 A CA 0.532 52.578 52.037 0.014 0.000 0.735 82 A CB -0.732 18.288 19.000 0.034 0.000 0.802 82 A HN 0.393 nan 8.150 nan 0.000 0.467 83 W N 0.820 121.994 121.300 -0.210 0.000 2.588 83 W HA 0.171 4.832 4.660 0.001 0.000 0.277 83 W C 0.782 177.099 176.519 -0.336 0.000 1.221 83 W CA 1.022 58.214 57.345 -0.254 0.000 1.355 83 W CB -0.148 29.153 29.460 -0.266 0.000 1.083 83 W HN 0.130 nan 8.180 nan 0.000 0.581 84 V N 1.706 121.341 119.914 -0.466 0.000 2.999 84 V HA 0.486 4.608 4.120 0.002 0.000 0.307 84 V C 0.361 176.150 176.094 -0.508 0.000 1.084 84 V CA -0.732 61.170 62.300 -0.662 0.000 1.155 84 V CB -0.091 31.413 31.823 -0.531 0.000 0.975 84 V HN 0.262 nan 8.190 nan 0.000 0.490 85 A N 3.724 126.250 122.820 -0.490 0.000 2.396 85 A HA 0.682 5.003 4.320 0.002 0.000 0.279 85 A C 0.824 178.271 177.584 -0.228 0.000 1.165 85 A CA 0.070 51.903 52.037 -0.339 0.000 0.824 85 A CB -0.596 18.209 19.000 -0.325 0.000 1.100 85 A HN 2.150 nan 8.150 nan 0.000 0.516 86 A N 2.401 125.114 122.820 -0.179 0.000 2.546 86 A HA 0.454 4.775 4.320 0.002 0.000 0.243 86 A C 1.712 179.231 177.584 -0.108 0.000 1.063 86 A CA 0.798 52.762 52.037 -0.122 0.000 0.757 86 A CB -0.576 18.365 19.000 -0.098 0.000 0.991 86 A HN 2.692 nan 8.150 nan 0.000 0.503 87 G N 2.120 110.870 108.800 -0.083 0.000 2.212 87 G HA2 -0.308 3.654 3.960 0.002 0.000 0.266 87 G HA3 -0.308 3.654 3.960 0.002 0.000 0.266 87 G C 0.607 175.455 174.900 -0.086 0.000 0.978 87 G CA 0.887 45.944 45.100 -0.072 0.000 0.632 87 G HN 0.970 nan 8.290 nan 0.000 0.537 88 R N 0.888 121.319 120.500 -0.115 0.000 2.698 88 R HA 0.292 4.633 4.340 0.002 0.000 0.422 88 R C 0.542 176.768 176.300 -0.123 0.000 1.073 88 R CA 0.363 56.383 56.100 -0.133 0.000 1.054 88 R CB 0.466 30.650 30.300 -0.194 0.000 1.373 88 R HN 0.452 nan 8.270 nan 0.000 0.593 89 T N -0.125 114.385 114.554 -0.074 0.000 2.919 89 T HA 0.306 4.658 4.350 0.002 0.000 0.302 89 T C -1.470 173.255 174.700 0.042 0.000 1.031 89 T CA -1.117 60.973 62.100 -0.017 0.000 1.127 89 T CB 1.017 69.910 68.868 0.041 0.000 0.952 89 T HN 0.006 nan 8.240 nan 0.000 0.540 90 P HA 0.488 nan 4.420 nan 0.000 0.281 90 P C -0.503 176.879 177.300 0.137 0.000 1.281 90 P CA -0.834 62.341 63.100 0.125 0.000 0.811 90 P CB 0.493 32.307 31.700 0.192 0.000 1.154 91 A N 1.174 124.046 122.820 0.086 0.000 2.498 91 A HA 0.263 4.584 4.320 0.002 0.000 0.239 91 A C 0.424 178.046 177.584 0.063 0.000 1.068 91 A CA 0.253 52.326 52.037 0.061 0.000 0.766 91 A CB -0.416 18.603 19.000 0.032 0.000 1.003 91 A HN 0.581 nan 8.150 nan 0.000 0.497 92 R N 0.829 121.342 120.500 0.021 0.000 2.673 92 R HA 0.627 4.969 4.340 0.002 0.000 0.281 92 R C -1.194 175.050 176.300 -0.093 0.000 0.991 92 R CA -0.241 55.826 56.100 -0.056 0.000 0.896 92 R CB 2.057 32.304 30.300 -0.088 0.000 1.201 92 R HN 1.010 nan 8.270 nan 0.000 0.457 93 A N 2.481 125.209 122.820 -0.154 0.000 2.393 93 A HA 0.581 4.902 4.320 0.002 0.000 0.306 93 A C -1.505 175.945 177.584 -0.223 0.000 1.050 93 A CA -0.613 51.331 52.037 -0.155 0.000 0.724 93 A CB 1.524 20.443 19.000 -0.135 0.000 1.248 93 A HN 0.773 nan 8.150 nan 0.000 0.424 94 C N 2.445 121.647 119.300 -0.164 0.000 2.441 94 C HA 0.868 5.329 4.460 0.002 0.000 0.318 94 C C -0.929 173.984 174.990 -0.128 0.000 1.222 94 C CA -0.110 58.817 59.018 -0.152 0.000 1.474 94 C CB 0.433 28.165 27.740 -0.012 0.000 2.125 94 C HN 0.958 nan 8.230 nan 0.000 0.479 95 V N 4.543 124.384 119.914 -0.121 0.000 3.048 95 V HA 0.469 4.591 4.120 0.002 0.000 0.303 95 V C -0.756 175.348 176.094 0.016 0.000 1.214 95 V CA -0.456 61.807 62.300 -0.061 0.000 0.984 95 V CB 2.148 33.941 31.823 -0.050 0.000 1.054 95 V HN 0.890 nan 8.190 nan 0.000 0.430 96 E N 2.679 122.894 120.200 0.025 0.000 2.130 96 E HA 0.709 5.060 4.350 0.002 0.000 0.284 96 E C -0.654 175.997 176.600 0.085 0.000 1.018 96 E CA -0.200 56.231 56.400 0.051 0.000 0.817 96 E CB 1.359 31.067 29.700 0.013 0.000 1.078 96 E HN 0.870 nan 8.360 nan 0.000 0.396 97 A N 5.022 127.912 122.820 0.115 0.000 2.488 97 A HA 0.448 4.770 4.320 0.002 0.000 0.298 97 A C -0.725 176.889 177.584 0.051 0.000 1.044 97 A CA -0.804 51.278 52.037 0.075 0.000 0.693 97 A CB 1.144 20.187 19.000 0.072 0.000 1.272 97 A HN 0.701 nan 8.150 nan 0.000 0.402 98 R N 0.865 121.378 120.500 0.021 0.000 2.694 98 R HA 0.513 4.854 4.340 0.002 0.000 0.268 98 R C -0.409 175.898 176.300 0.012 0.000 1.061 98 R CA 0.045 56.157 56.100 0.019 0.000 1.133 98 R CB 0.329 30.628 30.300 -0.001 0.000 1.020 98 R HN 0.645 nan 8.270 nan 0.000 0.475 99 L N 0.292 121.546 121.223 0.051 0.000 2.341 99 L HA 0.427 4.769 4.340 0.002 0.000 0.267 99 L C 1.386 178.272 176.870 0.028 0.000 1.022 99 L CA -0.708 54.194 54.840 0.104 0.000 0.844 99 L CB 0.840 43.078 42.059 0.299 0.000 1.436 99 L HN 0.685 nan 8.230 nan 0.000 0.483 100 A N -0.379 122.478 122.820 0.063 0.000 1.969 100 A HA 0.028 4.349 4.320 0.002 0.000 0.218 100 A C 1.015 178.314 177.584 -0.474 0.000 1.169 100 A CA 1.109 53.052 52.037 -0.158 0.000 0.635 100 A CB -0.210 18.776 19.000 -0.024 0.000 0.810 100 A HN 0.616 nan 8.150 nan 0.000 0.445 101 R N -1.398 118.568 120.500 -0.890 0.000 2.670 101 R HA 0.356 4.698 4.340 0.002 0.000 0.289 101 R C -2.351 173.651 176.300 -0.497 0.000 0.965 101 R CA -1.986 53.579 56.100 -0.891 0.000 0.899 101 R CB 1.178 30.566 30.300 -1.519 0.000 1.173 101 R HN -0.031 nan 8.270 nan 0.000 0.456 102 P HA -0.088 nan 4.420 nan 0.000 0.223 102 P C 0.031 177.290 177.300 -0.068 0.000 1.151 102 P CA 1.040 64.060 63.100 -0.133 0.000 0.787 102 P CB 0.384 32.022 31.700 -0.103 0.000 0.788 103 E N -2.139 118.001 120.200 -0.100 0.000 2.435 103 E HA -0.066 4.285 4.350 0.002 0.000 0.195 103 E C 0.029 176.758 176.600 0.216 0.000 1.029 103 E CA 0.263 56.685 56.400 0.037 0.000 0.865 103 E CB -0.479 29.245 29.700 0.041 0.000 0.833 103 E HN 0.275 nan 8.360 nan 0.000 0.510 104 W N 1.560 122.862 121.300 0.004 0.000 2.345 104 W HA 0.256 4.917 4.660 0.002 0.000 0.308 104 W C 0.983 177.508 176.519 0.009 0.000 1.273 104 W CA -0.906 56.442 57.345 0.005 0.000 1.243 104 W CB 0.252 29.712 29.460 -0.000 0.000 1.260 104 W HN 0.044 nan 8.180 nan 0.000 0.509 105 R N 1.651 122.279 120.500 0.214 0.000 2.282 105 R HA 0.236 4.577 4.340 0.002 0.000 0.195 105 R C -0.239 176.123 176.300 0.104 0.000 0.909 105 R CA 0.074 56.252 56.100 0.130 0.000 1.039 105 R CB 0.930 31.285 30.300 0.091 0.000 1.015 105 R HN 0.185 nan 8.270 nan 0.000 0.513 106 V N 0.932 120.897 119.914 0.086 0.000 2.891 106 V HA 0.304 4.426 4.120 0.002 0.000 0.304 106 V C -1.936 174.167 176.094 0.014 0.000 1.171 106 V CA -0.738 61.591 62.300 0.049 0.000 0.943 106 V CB 2.472 34.300 31.823 0.010 0.000 1.037 106 V HN 0.154 nan 8.190 nan 0.000 0.427 107 E N 5.403 125.641 120.200 0.063 0.000 2.275 107 E HA 0.661 5.012 4.350 0.002 0.000 0.270 107 E C -1.745 174.914 176.600 0.098 0.000 0.882 107 E CA -0.676 55.754 56.400 0.050 0.000 0.758 107 E CB 2.076 31.830 29.700 0.091 0.000 1.195 107 E HN 0.717 nan 8.360 nan 0.000 0.419 108 I N 3.888 124.475 120.570 0.028 0.000 2.465 108 I HA 0.355 4.527 4.170 0.002 0.000 0.291 108 I C -0.508 175.635 176.117 0.043 0.000 1.014 108 I CA -0.865 60.440 61.300 0.008 0.000 1.093 108 I CB 1.925 39.910 38.000 -0.025 0.000 1.267 108 I HN 0.347 nan 8.210 nan 0.000 0.431 109 K N 7.327 127.760 120.400 0.055 0.000 2.394 109 K HA 0.547 4.869 4.320 0.002 0.000 0.260 109 K C -1.368 175.272 176.600 0.066 0.000 0.967 109 K CA -0.549 55.789 56.287 0.085 0.000 0.855 109 K CB 1.305 33.904 32.500 0.166 0.000 1.101 109 K HN 0.465 nan 8.250 nan 0.000 0.433 110 I N 3.390 124.002 120.570 0.071 0.000 2.441 110 I HA 0.261 4.433 4.170 0.002 0.000 0.295 110 I C -0.117 176.000 176.117 0.000 0.000 0.994 110 I CA -0.553 60.787 61.300 0.067 0.000 1.144 110 I CB 1.919 39.980 38.000 0.102 0.000 1.314 110 I HN 0.616 nan 8.210 nan 0.000 0.445 111 T N 5.277 119.793 114.554 -0.062 0.000 2.807 111 T HA 0.811 5.162 4.350 0.002 0.000 0.279 111 T C -0.055 174.544 174.700 -0.167 0.000 0.993 111 T CA -0.467 61.479 62.100 -0.257 0.000 0.970 111 T CB 2.137 70.790 68.868 -0.358 0.000 0.950 111 T HN 0.785 nan 8.240 nan 0.000 0.441 112 A N 2.106 124.805 122.820 -0.202 0.000 2.524 112 A HA 0.954 5.276 4.320 0.002 0.000 0.289 112 A C -1.343 176.186 177.584 -0.092 0.000 1.248 112 A CA -0.765 51.218 52.037 -0.089 0.000 0.712 112 A CB 1.503 20.491 19.000 -0.019 0.000 1.312 112 A HN 0.732 nan 8.150 nan 0.000 0.441 113 V N 0.183 120.084 119.914 -0.021 0.000 2.876 113 V HA 0.481 4.602 4.120 0.002 0.000 0.312 113 V C -0.615 175.466 176.094 -0.023 0.000 1.085 113 V CA -0.846 61.447 62.300 -0.012 0.000 0.945 113 V CB 1.947 33.781 31.823 0.019 0.000 1.017 113 V HN 0.894 nan 8.190 nan 0.000 0.428 114 K N 4.221 124.597 120.400 -0.039 0.000 2.355 114 K HA 0.338 4.660 4.320 0.002 0.000 0.270 114 K C 0.099 176.620 176.600 -0.131 0.000 1.003 114 K CA -0.213 56.028 56.287 -0.077 0.000 0.957 114 K CB 0.556 33.034 32.500 -0.037 0.000 0.939 114 K HN 0.603 nan 8.250 nan 0.000 0.482 115 R N 1.382 121.740 120.500 -0.236 0.000 2.707 115 R HA 0.064 4.406 4.340 0.002 0.000 0.270 115 R C -0.125 176.102 176.300 -0.122 0.000 1.083 115 R CA -0.240 55.687 56.100 -0.290 0.000 1.182 115 R CB 0.417 30.497 30.300 -0.366 0.000 1.084 115 R HN 0.556 nan 8.270 nan 0.000 0.528 116 D N 0.000 120.353 120.400 -0.079 0.000 6.856 116 D HA 0.000 4.641 4.640 0.002 0.000 0.175 116 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 116 D CB 0.000 40.794 40.800 -0.010 0.000 0.688 116 D HN 0.000 nan 8.370 nan 0.000 0.683