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 3knj_1_R DATA FIRST_RESID 19 DATA SEQUENCE KAKVKATLGE FDLRDYRNVE VLKRFLSETG KILPRRRTGL SAKEQRILAK DATA SEQUENCE TIKRARILGL LPFTEKLVRK 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 19 K HA 0.000 nan 4.320 nan 0.000 0.000 19 K C 0.000 176.586 176.600 -0.024 0.000 0.000 19 K CA 0.000 56.277 56.287 -0.017 0.000 0.000 19 K CB 0.000 32.491 32.500 -0.015 0.000 0.000 20 A N 1.231 124.037 122.820 -0.024 0.000 2.327 20 A HA -0.144 4.176 4.320 -0.000 0.000 0.646 20 A C -0.594 176.965 177.584 -0.043 0.000 0.208 20 A CA 0.822 52.840 52.037 -0.031 0.000 0.217 20 A CB -0.126 18.851 19.000 -0.037 0.000 3.743 20 A HN 0.020 nan 8.150 nan 0.000 0.516 21 K N 2.610 122.986 120.400 -0.041 0.000 2.185 21 K HA 0.460 4.780 4.320 -0.000 0.000 0.269 21 K C 1.369 177.919 176.600 -0.083 0.000 0.987 21 K CA -0.198 56.058 56.287 -0.051 0.000 0.865 21 K CB 1.588 34.075 32.500 -0.022 0.000 1.090 21 K HN 0.603 nan 8.250 nan 0.000 0.450 22 V N 2.680 122.504 119.914 -0.150 0.000 2.469 22 V HA -0.288 3.832 4.120 -0.000 0.000 0.251 22 V C 2.303 178.305 176.094 -0.155 0.000 1.064 22 V CA 1.840 63.981 62.300 -0.265 0.000 1.066 22 V CB -0.465 31.016 31.823 -0.570 0.000 0.667 22 V HN 0.737 nan 8.190 nan 0.000 0.461 23 K N 1.905 122.280 120.400 -0.041 0.000 2.052 23 K HA -0.194 4.126 4.320 -0.000 0.000 0.215 23 K C 1.275 177.940 176.600 0.109 0.000 1.053 23 K CA 2.234 58.577 56.287 0.093 0.000 0.934 23 K CB -0.542 32.006 32.500 0.080 0.000 0.717 23 K HN 0.480 nan 8.250 nan 0.000 0.450 24 A N -0.308 122.539 122.820 0.046 0.000 3.213 24 A HA 0.309 4.629 4.320 -0.000 0.000 0.308 24 A C 0.040 177.634 177.584 0.016 0.000 1.177 24 A CA -0.232 51.833 52.037 0.047 0.000 1.010 24 A CB 0.088 19.109 19.000 0.035 0.000 1.092 24 A HN 0.332 nan 8.150 nan 0.000 0.583 25 T N -0.412 114.141 114.554 -0.002 0.000 3.016 25 T HA 0.313 4.663 4.350 -0.000 0.000 0.271 25 T C 0.092 174.780 174.700 -0.020 0.000 0.968 25 T CA 0.170 62.251 62.100 -0.032 0.000 0.891 25 T CB -0.118 68.700 68.868 -0.084 0.000 1.149 25 T HN 0.359 nan 8.240 nan 0.000 0.524 26 L N 1.087 122.322 121.223 0.020 0.000 2.349 26 L HA 0.718 5.058 4.340 -0.000 0.000 0.278 26 L C 1.457 178.439 176.870 0.186 0.000 0.996 26 L CA -1.284 53.586 54.840 0.051 0.000 0.825 26 L CB 1.302 43.309 42.059 -0.087 0.000 1.243 26 L HN 0.108 nan 8.230 nan 0.000 0.412 27 G N 2.564 111.453 108.800 0.149 0.000 2.910 27 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.206 27 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.206 27 G C 0.117 175.146 174.900 0.215 0.000 1.406 27 G CA 0.506 45.696 45.100 0.149 0.000 0.816 27 G HN 0.696 nan 8.290 nan 0.000 0.669 28 E N -0.866 119.466 120.200 0.220 0.000 2.256 28 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 28 E C -1.511 175.243 176.600 0.257 0.000 0.877 28 E CA -0.995 55.496 56.400 0.151 0.000 0.757 28 E CB 1.503 31.235 29.700 0.054 0.000 1.183 28 E HN 0.356 nan 8.360 nan 0.000 0.418 29 F N 1.156 121.120 119.950 0.022 0.000 2.672 29 F HA 0.371 4.898 4.527 -0.000 0.000 0.311 29 F C -1.078 174.720 175.800 -0.003 0.000 1.113 29 F CA -1.334 56.673 58.000 0.011 0.000 0.996 29 F CB 0.912 39.928 39.000 0.027 0.000 1.286 29 F HN 0.217 nan 8.300 nan 0.000 0.441 30 D N 3.401 123.838 120.400 0.062 0.000 2.389 30 D HA 0.180 4.820 4.640 -0.000 0.000 0.247 30 D C 0.237 176.596 176.300 0.099 0.000 1.128 30 D CA -0.065 53.928 54.000 -0.011 0.000 0.884 30 D CB 1.490 42.296 40.800 0.011 0.000 1.194 30 D HN 0.888 nan 8.370 nan 0.000 0.441 31 L N 1.999 123.229 121.223 0.011 0.000 3.141 31 L HA 0.526 4.866 4.340 -0.000 0.000 0.267 31 L C 0.749 177.637 176.870 0.031 0.000 1.281 31 L CA -0.579 54.320 54.840 0.099 0.000 1.037 31 L CB 0.401 42.527 42.059 0.112 0.000 1.407 31 L HN 0.191 nan 8.230 nan 0.000 0.566 32 R N -0.280 120.239 120.500 0.032 0.000 2.549 32 R HA 0.200 4.540 4.340 -0.000 0.000 0.344 32 R C -0.179 176.175 176.300 0.090 0.000 0.979 32 R CA -0.174 55.957 56.100 0.052 0.000 1.140 32 R CB 0.333 30.655 30.300 0.037 0.000 1.377 32 R HN 0.335 nan 8.270 nan 0.000 0.541 33 D N 0.611 121.029 120.400 0.031 0.000 2.411 33 D HA -0.043 4.597 4.640 -0.000 0.000 0.225 33 D C 0.106 176.351 176.300 -0.092 0.000 1.156 33 D CA -0.549 53.404 54.000 -0.078 0.000 0.874 33 D CB 0.444 41.189 40.800 -0.092 0.000 1.034 33 D HN 0.362 nan 8.370 nan 0.000 0.502 34 Y N 2.136 122.424 120.300 -0.019 0.000 2.471 34 Y HA 0.309 4.859 4.550 -0.000 0.000 0.321 34 Y C 1.295 177.178 175.900 -0.028 0.000 1.195 34 Y CA -0.256 57.828 58.100 -0.028 0.000 1.272 34 Y CB 0.041 38.487 38.460 -0.024 0.000 1.097 34 Y HN 0.190 nan 8.280 nan 0.000 0.507 35 R N 0.807 121.097 120.500 -0.350 0.000 2.243 35 R HA 0.103 4.443 4.340 -0.000 0.000 0.193 35 R C 0.194 176.420 176.300 -0.124 0.000 0.933 35 R CA 0.323 56.280 56.100 -0.239 0.000 1.105 35 R CB -0.053 30.037 30.300 -0.350 0.000 1.169 35 R HN 0.480 nan 8.270 nan 0.000 0.599 36 N N 3.672 122.303 118.700 -0.114 0.000 2.598 36 N HA -0.033 4.707 4.740 -0.000 0.000 0.300 36 N C 1.376 176.855 175.510 -0.052 0.000 1.224 36 N CA -0.051 52.960 53.050 -0.066 0.000 1.125 36 N CB 0.624 39.085 38.487 -0.042 0.000 1.468 36 N HN 0.020 nan 8.380 nan 0.000 0.504 37 V N -0.838 119.049 119.914 -0.044 0.000 2.332 37 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 37 V C 2.018 178.100 176.094 -0.019 0.000 1.055 37 V CA 1.367 63.650 62.300 -0.029 0.000 1.038 37 V CB -0.491 31.317 31.823 -0.026 0.000 0.651 37 V HN 0.439 nan 8.190 nan 0.000 0.450 38 E N 0.361 120.548 120.200 -0.022 0.000 2.171 38 E HA -0.164 4.186 4.350 -0.000 0.000 0.197 38 E C 2.312 178.902 176.600 -0.017 0.000 0.997 38 E CA 1.895 58.285 56.400 -0.017 0.000 0.810 38 E CB -0.246 29.442 29.700 -0.019 0.000 0.738 38 E HN 0.653 nan 8.360 nan 0.000 0.467 39 V N 1.290 121.185 119.914 -0.032 0.000 2.323 39 V HA -0.218 3.902 4.120 -0.000 0.000 0.244 39 V C 2.430 178.533 176.094 0.015 0.000 1.041 39 V CA 1.194 63.459 62.300 -0.058 0.000 1.025 39 V CB -0.411 31.343 31.823 -0.115 0.000 0.656 39 V HN 0.222 nan 8.190 nan 0.000 0.451 40 L N 0.089 121.298 121.223 -0.023 0.000 2.046 40 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 40 L C 2.631 179.586 176.870 0.141 0.000 1.077 40 L CA 1.707 56.544 54.840 -0.005 0.000 0.747 40 L CB -0.709 41.316 42.059 -0.056 0.000 0.896 40 L HN 0.316 nan 8.230 nan 0.000 0.432 41 K N 1.033 121.478 120.400 0.076 0.000 2.089 41 K HA -0.259 4.061 4.320 -0.000 0.000 0.210 41 K C 2.105 178.757 176.600 0.088 0.000 1.048 41 K CA 1.683 58.009 56.287 0.065 0.000 0.926 41 K CB -0.346 32.167 32.500 0.023 0.000 0.714 41 K HN 0.045 nan 8.250 nan 0.000 0.448 42 R N -1.099 119.456 120.500 0.091 0.000 2.139 42 R HA -0.107 4.233 4.340 -0.000 0.000 0.243 42 R C 1.477 177.734 176.300 -0.072 0.000 1.145 42 R CA 1.610 57.695 56.100 -0.025 0.000 0.976 42 R CB -0.320 29.903 30.300 -0.130 0.000 0.866 42 R HN 0.217 nan 8.270 nan 0.000 0.449 43 F N 0.219 120.136 119.950 -0.056 0.000 2.805 43 F HA 0.104 4.631 4.527 -0.000 0.000 0.301 43 F C 0.362 176.156 175.800 -0.010 0.000 1.196 43 F CA 0.478 58.460 58.000 -0.029 0.000 1.439 43 F CB -0.030 38.957 39.000 -0.022 0.000 1.117 43 F HN -0.085 nan 8.300 nan 0.000 0.581 44 L N -0.970 120.324 121.223 0.118 0.000 2.354 44 L HA 0.417 4.757 4.340 -0.000 0.000 0.269 44 L C 0.577 177.467 176.870 0.033 0.000 1.005 44 L CA -1.024 53.862 54.840 0.077 0.000 0.819 44 L CB 1.918 44.021 42.059 0.074 0.000 1.311 44 L HN -0.071 nan 8.230 nan 0.000 0.423 45 S N -0.156 115.562 115.700 0.031 0.000 2.641 45 S HA 0.187 4.657 4.470 -0.000 0.000 0.261 45 S C 0.513 175.122 174.600 0.016 0.000 1.257 45 S CA -0.591 57.619 58.200 0.015 0.000 0.983 45 S CB 0.777 63.988 63.200 0.017 0.000 0.990 45 S HN 0.572 nan 8.310 nan 0.000 0.572 46 E N 0.435 120.641 120.200 0.010 0.000 2.463 46 E HA 0.105 4.455 4.350 -0.000 0.000 0.191 46 E C 0.917 177.527 176.600 0.015 0.000 1.083 46 E CA 0.271 56.677 56.400 0.010 0.000 0.872 46 E CB -0.553 29.149 29.700 0.004 0.000 0.966 46 E HN 0.761 nan 8.360 nan 0.000 0.491 47 T N -2.082 112.485 114.554 0.022 0.000 3.018 47 T HA 0.254 4.604 4.350 -0.000 0.000 0.246 47 T C 1.382 176.105 174.700 0.038 0.000 1.026 47 T CA 0.541 62.657 62.100 0.027 0.000 1.081 47 T CB 0.832 69.716 68.868 0.027 0.000 0.970 47 T HN 0.269 nan 8.240 nan 0.000 0.475 48 G N 1.778 110.603 108.800 0.041 0.000 2.192 48 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.193 48 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.193 48 G C -0.034 174.907 174.900 0.068 0.000 0.999 48 G CA -0.658 44.474 45.100 0.053 0.000 0.659 48 G HN 0.343 nan 8.290 nan 0.000 0.503 49 K N 1.236 121.671 120.400 0.059 0.000 2.326 49 K HA 0.372 4.692 4.320 -0.000 0.000 0.275 49 K C 1.196 177.836 176.600 0.066 0.000 1.018 49 K CA -0.519 55.805 56.287 0.062 0.000 0.962 49 K CB 1.194 33.721 32.500 0.046 0.000 0.953 49 K HN 0.223 nan 8.250 nan 0.000 0.475 50 I N 2.935 123.550 120.570 0.075 0.000 2.872 50 I HA -0.117 4.053 4.170 -0.000 0.000 0.291 50 I C 0.928 177.091 176.117 0.076 0.000 1.216 50 I CA 0.159 61.511 61.300 0.086 0.000 1.424 50 I CB -0.175 37.875 38.000 0.084 0.000 1.351 50 I HN 0.336 nan 8.210 nan 0.000 0.592 51 L N 7.503 128.781 121.223 0.092 0.000 2.319 51 L HA 0.243 4.583 4.340 -0.000 0.000 0.280 51 L C -1.803 175.104 176.870 0.061 0.000 1.099 51 L CA -1.694 53.184 54.840 0.063 0.000 0.828 51 L CB 0.652 42.737 42.059 0.043 0.000 1.150 51 L HN 0.386 nan 8.230 nan 0.000 0.442 52 P HA -0.045 nan 4.420 nan 0.000 0.265 52 P C 0.282 177.604 177.300 0.038 0.000 1.193 52 P CA -0.233 62.888 63.100 0.035 0.000 0.765 52 P CB 0.765 32.479 31.700 0.023 0.000 0.823 53 R N 4.452 124.979 120.500 0.044 0.000 2.227 53 R HA -0.275 4.065 4.340 -0.000 0.000 0.259 53 R C 2.094 178.414 176.300 0.033 0.000 1.139 53 R CA 2.381 58.510 56.100 0.047 0.000 0.969 53 R CB -0.656 29.668 30.300 0.040 0.000 0.903 53 R HN 0.514 nan 8.270 nan 0.000 0.452 54 R N -0.303 120.209 120.500 0.021 0.000 2.369 54 R HA -0.194 4.146 4.340 -0.000 0.000 0.208 54 R C 2.217 178.516 176.300 -0.001 0.000 1.030 54 R CA 1.831 57.937 56.100 0.010 0.000 0.812 54 R CB -0.792 29.511 30.300 0.005 0.000 0.765 54 R HN 0.219 nan 8.270 nan 0.000 0.441 55 R N 0.501 120.993 120.500 -0.013 0.000 2.153 55 R HA -0.194 4.146 4.340 -0.000 0.000 0.252 55 R C 2.577 178.838 176.300 -0.065 0.000 1.158 55 R CA 2.201 58.278 56.100 -0.038 0.000 0.975 55 R CB -1.299 28.975 30.300 -0.043 0.000 0.871 55 R HN 0.694 nan 8.270 nan 0.000 0.450 56 T N -2.437 112.093 114.554 -0.040 0.000 2.737 56 T HA -0.040 4.310 4.350 -0.000 0.000 0.265 56 T C 1.484 176.178 174.700 -0.011 0.000 1.038 56 T CA 1.389 63.457 62.100 -0.054 0.000 1.144 56 T CB -0.414 68.505 68.868 0.085 0.000 0.866 56 T HN 0.490 nan 8.240 nan 0.000 0.434 57 G N 1.362 110.177 108.800 0.024 0.000 2.272 57 G HA2 -0.111 3.849 3.960 -0.000 0.000 0.280 57 G HA3 -0.111 3.849 3.960 -0.000 0.000 0.280 57 G C -0.167 174.778 174.900 0.074 0.000 1.067 57 G CA 0.382 45.503 45.100 0.036 0.000 0.902 57 G HN 0.615 nan 8.290 nan 0.000 0.500 58 L N -0.351 120.933 121.223 0.102 0.000 2.902 58 L HA 0.891 5.231 4.340 -0.000 0.000 0.229 58 L C 1.290 178.208 176.870 0.079 0.000 1.324 58 L CA 0.152 55.064 54.840 0.120 0.000 1.230 58 L CB 0.407 42.569 42.059 0.172 0.000 2.134 58 L HN 0.308 nan 8.230 nan 0.000 0.567 59 S N -1.519 114.223 115.700 0.071 0.000 2.758 59 S HA 0.658 5.128 4.470 -0.000 0.000 0.292 59 S C 0.866 175.494 174.600 0.046 0.000 1.131 59 S CA 0.022 58.250 58.200 0.048 0.000 0.997 59 S CB 1.222 64.444 63.200 0.035 0.000 1.111 59 S HN 0.604 nan 8.310 nan 0.000 0.552 60 A N 1.980 124.820 122.820 0.034 0.000 1.835 60 A HA -0.016 4.304 4.320 -0.000 0.000 0.215 60 A C 2.073 179.675 177.584 0.031 0.000 1.199 60 A CA 1.913 53.968 52.037 0.031 0.000 0.615 60 A CB -1.252 17.762 19.000 0.023 0.000 0.838 60 A HN 0.943 nan 8.150 nan 0.000 0.444 61 K N -0.118 120.296 120.400 0.024 0.000 2.032 61 K HA -0.300 4.020 4.320 -0.000 0.000 0.218 61 K C 1.923 178.538 176.600 0.025 0.000 1.054 61 K CA 2.280 58.578 56.287 0.019 0.000 0.941 61 K CB -0.356 32.152 32.500 0.012 0.000 0.720 61 K HN 0.630 nan 8.250 nan 0.000 0.449 62 E N 0.156 120.375 120.200 0.032 0.000 2.021 62 E HA -0.310 4.040 4.350 -0.000 0.000 0.200 62 E C 2.175 178.809 176.600 0.058 0.000 1.015 62 E CA 1.903 58.330 56.400 0.043 0.000 0.824 62 E CB -0.243 29.495 29.700 0.063 0.000 0.762 62 E HN 0.331 nan 8.360 nan 0.000 0.454 63 Q N 1.240 121.086 119.800 0.076 0.000 2.182 63 Q HA -0.260 4.080 4.340 -0.000 0.000 0.213 63 Q C 1.774 177.808 176.000 0.058 0.000 1.000 63 Q CA 1.817 57.672 55.803 0.086 0.000 0.889 63 Q CB -0.055 28.731 28.738 0.080 0.000 0.932 63 Q HN 0.143 nan 8.270 nan 0.000 0.415 64 R N -0.468 120.056 120.500 0.041 0.000 2.234 64 R HA -0.118 4.222 4.340 -0.000 0.000 0.209 64 R C 2.325 178.638 176.300 0.022 0.000 1.077 64 R CA 1.471 57.589 56.100 0.029 0.000 0.866 64 R CB -1.014 29.299 30.300 0.022 0.000 0.764 64 R HN 0.365 nan 8.270 nan 0.000 0.459 65 I N 0.922 121.502 120.570 0.016 0.000 3.940 65 I HA -0.496 3.674 4.170 -0.000 0.000 0.148 65 I C 2.460 178.579 176.117 0.004 0.000 0.729 65 I CA 1.923 63.229 61.300 0.010 0.000 0.920 65 I CB -1.276 36.728 38.000 0.006 0.000 0.732 65 I HN 0.370 nan 8.210 nan 0.000 0.270 66 L N 1.155 122.372 121.223 -0.009 0.000 2.064 66 L HA -0.368 3.972 4.340 -0.000 0.000 0.234 66 L C 2.562 179.414 176.870 -0.030 0.000 1.103 66 L CA 3.035 57.841 54.840 -0.057 0.000 0.824 66 L CB -1.279 40.728 42.059 -0.087 0.000 0.919 66 L HN 0.433 nan 8.230 nan 0.000 0.447 67 A N -0.760 122.063 122.820 0.004 0.000 1.859 67 A HA -0.307 4.013 4.320 -0.000 0.000 0.218 67 A C 2.104 179.701 177.584 0.022 0.000 1.209 67 A CA 2.544 54.596 52.037 0.024 0.000 0.639 67 A CB -0.904 18.117 19.000 0.036 0.000 0.835 67 A HN 0.544 nan 8.150 nan 0.000 0.450 68 K N 0.243 120.653 120.400 0.018 0.000 2.643 68 K HA 0.018 4.338 4.320 -0.000 0.000 0.193 68 K C 1.102 177.709 176.600 0.011 0.000 1.027 68 K CA 1.288 57.584 56.287 0.014 0.000 1.033 68 K CB -0.399 32.106 32.500 0.009 0.000 0.827 68 K HN 0.777 nan 8.250 nan 0.000 0.500 69 T N -3.098 111.467 114.554 0.018 0.000 2.980 69 T HA 0.218 4.568 4.350 -0.000 0.000 0.252 69 T C 1.542 176.268 174.700 0.043 0.000 0.962 69 T CA -0.403 61.722 62.100 0.042 0.000 0.932 69 T CB 0.124 69.022 68.868 0.050 0.000 1.188 69 T HN -0.105 nan 8.240 nan 0.000 0.500 70 I N 2.527 123.107 120.570 0.017 0.000 2.087 70 I HA -0.084 4.086 4.170 -0.000 0.000 0.231 70 I C 2.438 178.577 176.117 0.036 0.000 1.058 70 I CA 1.496 62.806 61.300 0.017 0.000 1.328 70 I CB -0.790 37.224 38.000 0.025 0.000 1.079 70 I HN 0.227 nan 8.210 nan 0.000 0.397 71 K N 0.328 120.764 120.400 0.061 0.000 2.169 71 K HA -0.287 4.033 4.320 -0.000 0.000 0.213 71 K C 2.114 178.756 176.600 0.070 0.000 1.050 71 K CA 1.937 58.287 56.287 0.104 0.000 0.935 71 K CB -0.360 32.199 32.500 0.098 0.000 0.722 71 K HN 0.351 nan 8.250 nan 0.000 0.468 72 R N 0.154 120.666 120.500 0.021 0.000 2.082 72 R HA -0.156 4.184 4.340 -0.000 0.000 0.234 72 R C 2.559 178.846 176.300 -0.020 0.000 1.136 72 R CA 1.420 57.500 56.100 -0.032 0.000 0.935 72 R CB -0.654 29.574 30.300 -0.119 0.000 0.842 72 R HN 0.290 nan 8.270 nan 0.000 0.430 73 A N 1.699 124.537 122.820 0.030 0.000 1.903 73 A HA -0.268 4.052 4.320 -0.000 0.000 0.219 73 A C 2.174 179.716 177.584 -0.070 0.000 1.191 73 A CA 1.931 53.992 52.037 0.039 0.000 0.638 73 A CB -0.632 18.395 19.000 0.044 0.000 0.823 73 A HN 0.321 nan 8.150 nan 0.000 0.451 74 R N -0.604 119.815 120.500 -0.135 0.000 2.117 74 R HA -0.123 4.217 4.340 -0.000 0.000 0.243 74 R C 1.975 177.995 176.300 -0.467 0.000 1.143 74 R CA 1.688 57.548 56.100 -0.399 0.000 0.968 74 R CB -0.558 29.463 30.300 -0.464 0.000 0.863 74 R HN 0.627 nan 8.270 nan 0.000 0.444 75 I N 0.620 121.091 120.570 -0.165 0.000 2.353 75 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 75 I C 1.211 177.295 176.117 -0.055 0.000 1.119 75 I CA 0.742 62.018 61.300 -0.040 0.000 1.417 75 I CB -0.106 37.926 38.000 0.054 0.000 1.078 75 I HN 0.118 nan 8.210 nan 0.000 0.421 76 L N 1.061 122.252 121.223 -0.052 0.000 2.660 76 L HA 0.170 4.510 4.340 -0.000 0.000 0.238 76 L C 1.461 178.301 176.870 -0.051 0.000 1.161 76 L CA 0.590 55.416 54.840 -0.024 0.000 0.937 76 L CB -1.909 40.163 42.059 0.022 0.000 1.122 76 L HN 0.435 nan 8.230 nan 0.000 0.435 77 G N 0.498 109.228 108.800 -0.117 0.000 2.341 77 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.292 77 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.292 77 G C 1.072 175.913 174.900 -0.098 0.000 1.021 77 G CA 0.486 45.504 45.100 -0.138 0.000 0.905 77 G HN 0.452 nan 8.290 nan 0.000 0.508 78 L N -1.738 119.432 121.223 -0.088 0.000 2.529 78 L HA 0.392 4.732 4.340 -0.000 0.000 0.223 78 L C 1.301 178.131 176.870 -0.067 0.000 1.113 78 L CA 0.682 55.492 54.840 -0.051 0.000 0.861 78 L CB -0.062 41.990 42.059 -0.012 0.000 1.012 78 L HN 0.351 nan 8.230 nan 0.000 0.461 79 L N -1.714 119.439 121.223 -0.116 0.000 2.389 79 L HA 0.543 4.883 4.340 -0.000 0.000 0.249 79 L C -2.588 174.176 176.870 -0.175 0.000 1.083 79 L CA -1.730 53.043 54.840 -0.111 0.000 0.876 79 L CB 1.649 43.653 42.059 -0.091 0.000 1.489 79 L HN -0.264 nan 8.230 nan 0.000 0.412 80 P HA 0.343 nan 4.420 nan 0.000 0.285 80 P C -0.427 176.822 177.300 -0.085 0.000 1.280 80 P CA -0.379 62.661 63.100 -0.101 0.000 0.862 80 P CB 1.700 33.390 31.700 -0.017 0.000 1.153 81 F N -0.548 119.410 119.950 0.013 0.000 2.678 81 F HA 0.195 4.722 4.527 0.000 0.000 0.291 81 F C 1.110 176.917 175.800 0.012 0.000 1.123 81 F CA 0.849 58.856 58.000 0.012 0.000 1.395 81 F CB 0.246 39.251 39.000 0.009 0.000 1.121 81 F HN 0.256 nan 8.300 nan 0.000 0.592 82 T N -0.926 113.743 114.554 0.191 0.000 2.658 82 T HA 0.478 4.828 4.350 -0.000 0.000 0.306 82 T C -1.776 172.968 174.700 0.072 0.000 1.544 82 T CA -0.969 61.198 62.100 0.112 0.000 0.991 82 T CB 2.839 71.766 68.868 0.099 0.000 1.774 82 T HN 0.073 nan 8.240 nan 0.000 0.479 83 E N 0.128 120.359 120.200 0.052 0.000 4.655 83 E HA 0.118 4.468 4.350 -0.000 0.000 0.379 83 E C -1.528 175.089 176.600 0.028 0.000 1.086 83 E CA -1.014 55.407 56.400 0.035 0.000 0.815 83 E CB 0.095 29.812 29.700 0.028 0.000 1.151 83 E HN 0.210 nan 8.360 nan 0.000 0.598 84 K N 1.294 121.707 120.400 0.023 0.000 2.156 84 K HA 0.420 4.740 4.320 -0.000 0.000 0.242 84 K C 0.108 176.717 176.600 0.014 0.000 1.033 84 K CA -0.612 55.686 56.287 0.018 0.000 0.878 84 K CB 0.473 32.982 32.500 0.015 0.000 1.057 84 K HN 0.505 nan 8.250 nan 0.000 0.505 85 L N -0.018 121.212 121.223 0.011 0.000 2.332 85 L HA 0.318 4.658 4.340 -0.000 0.000 0.269 85 L C -0.969 175.904 176.870 0.006 0.000 1.016 85 L CA -0.728 54.117 54.840 0.008 0.000 0.809 85 L CB 1.846 43.910 42.059 0.007 0.000 1.280 85 L HN 0.241 nan 8.230 nan 0.000 0.447 86 V N 5.192 125.109 119.914 0.004 0.000 2.383 86 V HA 0.517 4.637 4.120 -0.000 0.000 0.275 86 V C -0.314 175.781 176.094 0.002 0.000 1.036 86 V CA -0.733 61.569 62.300 0.003 0.000 0.889 86 V CB 0.711 32.535 31.823 0.002 0.000 0.985 86 V HN 0.895 nan 8.190 nan 0.000 0.459 87 R N 3.660 124.161 120.500 0.002 0.000 1.235 87 R HA -0.193 4.147 4.340 -0.000 0.000 0.398 87 R C -1.269 175.032 176.300 0.001 0.000 1.356 87 R CA 0.782 56.883 56.100 0.001 0.000 1.398 87 R CB -0.376 29.924 30.300 0.001 0.000 3.821 87 R HN 0.844 nan 8.270 nan 0.000 0.466 88 K N 0.000 120.401 120.400 0.001 0.000 2.780 88 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 88 K CA 0.000 56.288 56.287 0.001 0.000 0.838 88 K CB 0.000 32.501 32.500 0.002 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543