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 3oi0_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 0.000 176.603 176.600 0.005 0.000 0.000 19 K CA 0.000 56.291 56.287 0.006 0.000 0.000 19 K CB 0.000 32.503 32.500 0.005 0.000 0.000 20 A N 1.714 124.539 122.820 0.008 0.000 2.333 20 A HA 0.332 4.652 4.320 -0.000 0.000 0.298 20 A C -1.468 176.123 177.584 0.012 0.000 1.239 20 A CA -0.788 51.253 52.037 0.006 0.000 0.896 20 A CB 0.323 19.321 19.000 -0.003 0.000 1.421 20 A HN -0.057 nan 8.150 nan 0.000 0.433 21 K N 1.460 121.872 120.400 0.020 0.000 2.436 21 K HA 0.168 4.488 4.320 -0.000 0.000 0.282 21 K C 1.200 177.823 176.600 0.037 0.000 1.044 21 K CA -0.077 56.231 56.287 0.035 0.000 1.028 21 K CB 1.018 33.543 32.500 0.041 0.000 0.919 21 K HN 0.493 nan 8.250 nan 0.000 0.474 22 V N 3.002 122.948 119.914 0.053 0.000 3.510 22 V HA -0.148 3.972 4.120 -0.000 0.000 0.270 22 V C 1.991 178.127 176.094 0.069 0.000 1.201 22 V CA 1.143 63.462 62.300 0.031 0.000 1.166 22 V CB -0.769 31.082 31.823 0.046 0.000 0.825 22 V HN 0.657 nan 8.190 nan 0.000 0.484 23 K N 2.167 122.638 120.400 0.119 0.000 2.128 23 K HA 0.179 4.499 4.320 -0.000 0.000 0.202 23 K C 1.583 178.270 176.600 0.144 0.000 1.050 23 K CA 1.398 57.796 56.287 0.184 0.000 0.966 23 K CB -0.171 32.434 32.500 0.175 0.000 0.759 23 K HN 0.313 nan 8.250 nan 0.000 0.454 24 A N 0.358 123.228 122.820 0.084 0.000 2.684 24 A HA 0.210 4.530 4.320 -0.000 0.000 0.288 24 A C 0.625 178.224 177.584 0.025 0.000 1.337 24 A CA -0.138 51.935 52.037 0.061 0.000 0.946 24 A CB -0.292 18.737 19.000 0.049 0.000 1.093 24 A HN 0.333 nan 8.150 nan 0.000 0.543 25 T N -0.060 114.494 114.554 -0.000 0.000 3.022 25 T HA 0.350 4.700 4.350 -0.000 0.000 0.250 25 T C 0.685 175.345 174.700 -0.068 0.000 1.060 25 T CA 0.423 62.498 62.100 -0.042 0.000 1.013 25 T CB -0.153 68.671 68.868 -0.073 0.000 0.982 25 T HN 0.381 nan 8.240 nan 0.000 0.508 26 L N -1.185 120.006 121.223 -0.053 0.000 2.426 26 L HA 0.853 5.193 4.340 -0.000 0.000 0.260 26 L C 1.076 177.984 176.870 0.064 0.000 1.233 26 L CA -1.205 53.598 54.840 -0.061 0.000 1.267 26 L CB 0.519 42.434 42.059 -0.239 0.000 1.814 26 L HN 0.118 nan 8.230 nan 0.000 0.561 27 G N -1.345 107.546 108.800 0.153 0.000 3.310 27 G HA2 0.301 4.261 3.960 -0.000 0.000 0.174 27 G HA3 0.301 4.261 3.960 -0.000 0.000 0.174 27 G C -1.079 173.985 174.900 0.274 0.000 1.097 27 G CA -0.382 44.824 45.100 0.176 0.000 0.795 27 G HN 0.451 nan 8.290 nan 0.000 0.670 28 E N 1.210 121.511 120.200 0.168 0.000 1.865 28 E HA 0.365 4.715 4.350 -0.000 0.000 0.269 28 E C -1.263 175.432 176.600 0.158 0.000 1.177 28 E CA -0.144 56.317 56.400 0.102 0.000 0.932 28 E CB 0.170 29.895 29.700 0.042 0.000 1.066 28 E HN 0.337 nan 8.360 nan 0.000 0.405 29 F N 0.003 119.973 119.950 0.033 0.000 2.529 29 F HA 0.409 4.936 4.527 -0.000 0.000 0.320 29 F C -0.501 175.327 175.800 0.046 0.000 1.118 29 F CA -1.691 56.333 58.000 0.041 0.000 0.915 29 F CB 1.153 40.190 39.000 0.062 0.000 1.161 29 F HN -0.021 nan 8.300 nan 0.000 0.445 30 D N 5.543 125.954 120.400 0.018 0.000 2.339 30 D HA 0.181 4.821 4.640 -0.000 0.000 0.241 30 D C 0.259 176.600 176.300 0.069 0.000 1.183 30 D CA -0.465 53.504 54.000 -0.052 0.000 0.859 30 D CB 0.962 41.757 40.800 -0.008 0.000 1.067 30 D HN 0.774 nan 8.370 nan 0.000 0.484 31 L N 2.150 123.370 121.223 -0.006 0.000 2.998 31 L HA 0.535 4.875 4.340 -0.000 0.000 0.234 31 L C 0.930 177.837 176.870 0.061 0.000 1.350 31 L CA -0.474 54.440 54.840 0.122 0.000 1.202 31 L CB 0.015 42.158 42.059 0.140 0.000 1.583 31 L HN 0.186 nan 8.230 nan 0.000 0.456 32 R N -0.249 120.291 120.500 0.066 0.000 2.521 32 R HA 0.165 4.505 4.340 -0.000 0.000 0.289 32 R C -0.098 176.283 176.300 0.136 0.000 0.936 32 R CA -0.159 55.990 56.100 0.081 0.000 1.089 32 R CB 0.417 30.744 30.300 0.044 0.000 1.348 32 R HN 0.533 nan 8.270 nan 0.000 0.536 33 D N 0.022 120.480 120.400 0.097 0.000 2.249 33 D HA -0.002 4.638 4.640 -0.000 0.000 0.246 33 D C -0.388 175.953 176.300 0.068 0.000 1.114 33 D CA -0.529 53.482 54.000 0.017 0.000 0.854 33 D CB 0.677 41.455 40.800 -0.035 0.000 1.132 33 D HN 0.309 nan 8.370 nan 0.000 0.461 34 Y N 1.623 121.947 120.300 0.042 0.000 2.801 34 Y HA 0.494 5.044 4.550 -0.000 0.000 0.318 34 Y C 0.896 176.817 175.900 0.036 0.000 1.073 34 Y CA -0.594 57.528 58.100 0.038 0.000 1.360 34 Y CB 0.226 38.701 38.460 0.025 0.000 1.220 34 Y HN 0.265 nan 8.280 nan 0.000 0.536 35 R N 0.009 120.450 120.500 -0.100 0.000 2.576 35 R HA 0.056 4.396 4.340 -0.000 0.000 0.237 35 R C 0.023 176.310 176.300 -0.022 0.000 0.917 35 R CA 0.115 56.171 56.100 -0.074 0.000 1.002 35 R CB 0.127 30.320 30.300 -0.178 0.000 1.428 35 R HN 0.291 nan 8.270 nan 0.000 0.603 36 N N 3.011 121.707 118.700 -0.008 0.000 2.892 36 N HA -0.046 4.694 4.740 -0.000 0.000 0.300 36 N C 1.232 176.752 175.510 0.017 0.000 1.211 36 N CA 0.159 53.214 53.050 0.009 0.000 1.158 36 N CB 0.306 38.811 38.487 0.031 0.000 1.455 36 N HN 0.043 nan 8.380 nan 0.000 0.524 37 V N -1.192 118.728 119.914 0.010 0.000 2.380 37 V HA -0.255 3.865 4.120 -0.000 0.000 0.251 37 V C 1.815 177.894 176.094 -0.024 0.000 1.063 37 V CA 1.464 63.769 62.300 0.009 0.000 1.055 37 V CB -0.640 31.189 31.823 0.010 0.000 0.657 37 V HN 0.407 nan 8.190 nan 0.000 0.455 38 E N 0.402 120.578 120.200 -0.040 0.000 2.150 38 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 38 E C 2.313 178.833 176.600 -0.133 0.000 0.985 38 E CA 1.568 57.923 56.400 -0.075 0.000 0.814 38 E CB -0.184 29.478 29.700 -0.062 0.000 0.752 38 E HN 0.652 nan 8.360 nan 0.000 0.466 39 V N 1.568 121.411 119.914 -0.118 0.000 2.244 39 V HA -0.263 3.857 4.120 -0.000 0.000 0.244 39 V C 2.409 178.330 176.094 -0.288 0.000 1.042 39 V CA 1.479 63.651 62.300 -0.212 0.000 1.006 39 V CB -0.558 31.214 31.823 -0.086 0.000 0.641 39 V HN 0.233 nan 8.190 nan 0.000 0.446 40 L N -0.119 121.078 121.223 -0.043 0.000 1.994 40 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 40 L C 2.620 179.481 176.870 -0.016 0.000 1.071 40 L CA 1.912 56.837 54.840 0.142 0.000 0.745 40 L CB -0.703 41.467 42.059 0.184 0.000 0.892 40 L HN 0.288 nan 8.230 nan 0.000 0.431 41 K N 0.826 121.188 120.400 -0.064 0.000 2.242 41 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 41 K C 1.969 178.486 176.600 -0.138 0.000 1.045 41 K CA 1.457 57.702 56.287 -0.069 0.000 0.930 41 K CB -0.294 32.167 32.500 -0.064 0.000 0.726 41 K HN 0.064 nan 8.250 nan 0.000 0.462 42 R N -0.901 119.404 120.500 -0.325 0.000 2.328 42 R HA 0.045 4.385 4.340 -0.000 0.000 0.200 42 R C 0.142 176.193 176.300 -0.416 0.000 0.983 42 R CA 0.295 56.156 56.100 -0.398 0.000 1.062 42 R CB -0.111 29.875 30.300 -0.523 0.000 0.956 42 R HN 0.208 nan 8.270 nan 0.000 0.479 43 F N -0.408 119.504 119.950 -0.063 0.000 2.708 43 F HA 0.225 4.752 4.527 -0.000 0.000 0.300 43 F C -0.237 175.542 175.800 -0.035 0.000 1.118 43 F CA -0.507 57.465 58.000 -0.046 0.000 1.307 43 F CB 0.967 39.943 39.000 -0.040 0.000 0.986 43 F HN -0.048 nan 8.300 nan 0.000 0.522 44 L N 0.030 121.312 121.223 0.098 0.000 2.980 44 L HA 0.196 4.536 4.340 -0.000 0.000 0.314 44 L C 0.730 177.616 176.870 0.026 0.000 1.303 44 L CA -0.354 54.521 54.840 0.057 0.000 0.785 44 L CB -0.063 42.020 42.059 0.040 0.000 1.190 44 L HN 0.200 nan 8.230 nan 0.000 0.567 45 S N -0.682 115.033 115.700 0.025 0.000 2.665 45 S HA -0.295 4.175 4.470 -0.000 0.000 0.631 45 S C 0.783 175.387 174.600 0.006 0.000 3.286 45 S CA 1.229 59.437 58.200 0.014 0.000 3.611 45 S CB -0.265 62.946 63.200 0.018 0.000 0.330 45 S HN 0.465 nan 8.310 nan 0.000 1.726 46 E N 0.888 121.092 120.200 0.007 0.000 2.603 46 E HA 0.230 4.580 4.350 -0.000 0.000 0.211 46 E C 1.066 177.673 176.600 0.010 0.000 0.995 46 E CA 0.714 57.117 56.400 0.005 0.000 0.990 46 E CB 0.525 30.226 29.700 0.002 0.000 1.036 46 E HN 0.774 nan 8.360 nan 0.000 0.475 47 T N -2.727 111.835 114.554 0.014 0.000 2.975 47 T HA 0.301 4.651 4.350 -0.000 0.000 0.257 47 T C 1.433 176.147 174.700 0.024 0.000 1.003 47 T CA 0.325 62.436 62.100 0.019 0.000 0.932 47 T CB 1.124 70.004 68.868 0.019 0.000 1.087 47 T HN 0.187 nan 8.240 nan 0.000 0.512 48 G N 2.124 110.936 108.800 0.020 0.000 2.176 48 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.232 48 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.232 48 G C -0.047 174.858 174.900 0.009 0.000 0.986 48 G CA -0.360 44.750 45.100 0.018 0.000 0.643 48 G HN 0.537 nan 8.290 nan 0.000 0.522 49 K N 0.458 120.866 120.400 0.014 0.000 2.237 49 K HA 0.478 4.798 4.320 -0.000 0.000 0.270 49 K C 0.729 177.335 176.600 0.010 0.000 1.015 49 K CA -0.806 55.486 56.287 0.009 0.000 0.949 49 K CB 1.071 33.580 32.500 0.014 0.000 0.976 49 K HN 0.045 nan 8.250 nan 0.000 0.472 50 I N 3.170 123.739 120.570 -0.002 0.000 2.618 50 I HA -0.040 4.130 4.170 -0.000 0.000 0.284 50 I C 0.564 176.690 176.117 0.016 0.000 1.146 50 I CA 0.192 61.493 61.300 0.002 0.000 1.425 50 I CB -0.266 37.719 38.000 -0.025 0.000 1.383 50 I HN 0.415 nan 8.210 nan 0.000 0.562 51 L N 8.722 129.969 121.223 0.040 0.000 2.326 51 L HA 0.296 4.636 4.340 -0.000 0.000 0.278 51 L C -1.672 175.212 176.870 0.024 0.000 1.092 51 L CA -1.548 53.322 54.840 0.050 0.000 0.810 51 L CB 0.856 42.977 42.059 0.104 0.000 1.153 51 L HN 0.410 nan 8.230 nan 0.000 0.439 52 P HA 0.074 nan 4.420 nan 0.000 0.280 52 P C 0.049 177.356 177.300 0.013 0.000 1.278 52 P CA -0.170 62.937 63.100 0.010 0.000 0.787 52 P CB 0.687 32.395 31.700 0.013 0.000 1.163 53 R N -0.666 119.839 120.500 0.008 0.000 2.127 53 R HA 0.073 4.413 4.340 -0.000 0.000 0.217 53 R C 2.484 178.797 176.300 0.022 0.000 1.074 53 R CA 0.764 56.873 56.100 0.014 0.000 0.991 53 R CB -0.341 29.963 30.300 0.006 0.000 0.895 53 R HN 0.376 nan 8.270 nan 0.000 0.450 54 R N 0.117 120.628 120.500 0.018 0.000 2.244 54 R HA -0.176 4.164 4.340 -0.000 0.000 0.252 54 R C 1.483 177.799 176.300 0.026 0.000 1.177 54 R CA 1.260 57.372 56.100 0.019 0.000 1.004 54 R CB -0.038 30.271 30.300 0.015 0.000 0.873 54 R HN 0.126 nan 8.270 nan 0.000 0.469 55 R N -1.512 119.010 120.500 0.035 0.000 2.207 55 R HA 0.043 4.383 4.340 -0.000 0.000 0.184 55 R C 2.412 178.755 176.300 0.073 0.000 1.280 55 R CA 1.488 57.617 56.100 0.048 0.000 1.166 55 R CB -1.201 29.129 30.300 0.050 0.000 1.116 55 R HN 0.269 nan 8.270 nan 0.000 0.494 56 T N -0.806 113.804 114.554 0.094 0.000 2.788 56 T HA -0.037 4.313 4.350 -0.000 0.000 0.268 56 T C 1.173 175.937 174.700 0.106 0.000 1.044 56 T CA 1.179 63.366 62.100 0.144 0.000 1.139 56 T CB -0.605 68.326 68.868 0.105 0.000 0.867 56 T HN 0.541 nan 8.240 nan 0.000 0.454 57 G N 1.815 110.653 108.800 0.062 0.000 2.342 57 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.267 57 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.267 57 G C -0.489 174.443 174.900 0.053 0.000 0.922 57 G CA 0.146 45.275 45.100 0.049 0.000 1.342 57 G HN 0.590 nan 8.290 nan 0.000 0.430 58 L N 0.401 121.642 121.223 0.031 0.000 2.267 58 L HA 0.850 5.190 4.340 -0.000 0.000 0.264 58 L C 1.171 178.045 176.870 0.006 0.000 1.021 58 L CA -0.382 54.471 54.840 0.023 0.000 0.861 58 L CB 0.998 43.057 42.059 0.000 0.000 1.443 58 L HN 0.487 nan 8.230 nan 0.000 0.475 59 S N -0.542 115.157 115.700 -0.003 0.000 2.596 59 S HA 0.336 4.806 4.470 -0.000 0.000 0.260 59 S C 1.293 175.884 174.600 -0.015 0.000 1.336 59 S CA 0.237 58.432 58.200 -0.009 0.000 0.993 59 S CB 0.810 64.000 63.200 -0.015 0.000 0.923 59 S HN 0.674 nan 8.310 nan 0.000 0.567 60 A N 3.055 125.867 122.820 -0.014 0.000 1.865 60 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 60 A C 2.139 179.709 177.584 -0.022 0.000 1.191 60 A CA 2.011 54.038 52.037 -0.016 0.000 0.623 60 A CB -0.896 18.096 19.000 -0.013 0.000 0.826 60 A HN 0.931 nan 8.150 nan 0.000 0.444 61 K N -0.128 120.258 120.400 -0.022 0.000 2.057 61 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 61 K C 1.878 178.457 176.600 -0.035 0.000 1.049 61 K CA 1.741 58.013 56.287 -0.026 0.000 0.931 61 K CB -0.207 32.278 32.500 -0.024 0.000 0.714 61 K HN 0.667 nan 8.250 nan 0.000 0.440 62 E N 0.402 120.580 120.200 -0.037 0.000 2.017 62 E HA -0.264 4.086 4.350 -0.000 0.000 0.193 62 E C 2.174 178.737 176.600 -0.062 0.000 0.997 62 E CA 1.396 57.766 56.400 -0.049 0.000 0.804 62 E CB -0.155 29.520 29.700 -0.041 0.000 0.757 62 E HN 0.243 nan 8.360 nan 0.000 0.448 63 Q N 1.273 121.038 119.800 -0.059 0.000 2.173 63 Q HA -0.218 4.122 4.340 -0.000 0.000 0.208 63 Q C 1.941 177.898 176.000 -0.071 0.000 0.989 63 Q CA 1.660 57.417 55.803 -0.076 0.000 0.872 63 Q CB -0.026 28.680 28.738 -0.053 0.000 0.909 63 Q HN 0.135 nan 8.270 nan 0.000 0.420 64 R N -0.391 120.079 120.500 -0.051 0.000 2.096 64 R HA -0.171 4.169 4.340 -0.000 0.000 0.229 64 R C 2.297 178.569 176.300 -0.047 0.000 1.134 64 R CA 1.931 58.005 56.100 -0.043 0.000 0.917 64 R CB -1.021 29.259 30.300 -0.032 0.000 0.832 64 R HN 0.484 nan 8.270 nan 0.000 0.430 65 I N 0.313 120.857 120.570 -0.043 0.000 2.530 65 I HA -0.193 3.977 4.170 -0.000 0.000 0.257 65 I C 2.220 178.311 176.117 -0.043 0.000 1.179 65 I CA 1.083 62.361 61.300 -0.036 0.000 1.440 65 I CB -0.664 37.319 38.000 -0.028 0.000 1.087 65 I HN 0.070 nan 8.210 nan 0.000 0.440 66 L N 1.869 123.046 121.223 -0.077 0.000 1.961 66 L HA -0.021 4.319 4.340 -0.000 0.000 0.210 66 L C 2.665 179.474 176.870 -0.101 0.000 1.072 66 L CA 2.189 56.957 54.840 -0.121 0.000 0.749 66 L CB -1.392 40.516 42.059 -0.251 0.000 0.889 66 L HN 0.262 nan 8.230 nan 0.000 0.432 67 A N -0.644 122.116 122.820 -0.100 0.000 1.903 67 A HA -0.299 4.021 4.320 -0.000 0.000 0.219 67 A C 2.273 179.823 177.584 -0.057 0.000 1.191 67 A CA 2.340 54.330 52.037 -0.077 0.000 0.638 67 A CB -0.666 18.295 19.000 -0.064 0.000 0.823 67 A HN 0.463 nan 8.150 nan 0.000 0.451 68 K N -0.251 120.121 120.400 -0.046 0.000 2.032 68 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 68 K C 2.295 178.875 176.600 -0.032 0.000 1.048 68 K CA 2.068 58.332 56.287 -0.038 0.000 0.927 68 K CB -1.106 31.375 32.500 -0.033 0.000 0.712 68 K HN 0.750 nan 8.250 nan 0.000 0.441 69 T N -0.292 114.257 114.554 -0.008 0.000 2.746 69 T HA -0.086 4.264 4.350 -0.000 0.000 0.267 69 T C 1.932 176.655 174.700 0.038 0.000 1.039 69 T CA 1.304 63.427 62.100 0.039 0.000 1.142 69 T CB -0.516 68.407 68.868 0.093 0.000 0.866 69 T HN 0.077 nan 8.240 nan 0.000 0.444 70 I N 1.377 121.952 120.570 0.009 0.000 2.264 70 I HA -0.208 3.962 4.170 -0.000 0.000 0.248 70 I C 2.763 178.846 176.117 -0.058 0.000 1.111 70 I CA 1.595 62.891 61.300 -0.006 0.000 1.382 70 I CB -0.533 37.450 38.000 -0.030 0.000 1.060 70 I HN 0.306 nan 8.210 nan 0.000 0.418 71 K N 0.796 121.152 120.400 -0.074 0.000 2.026 71 K HA -0.145 4.175 4.320 -0.000 0.000 0.208 71 K C 2.275 178.830 176.600 -0.074 0.000 1.048 71 K CA 1.277 57.502 56.287 -0.103 0.000 0.929 71 K CB -0.167 32.290 32.500 -0.071 0.000 0.713 71 K HN 0.273 nan 8.250 nan 0.000 0.439 72 R N 0.514 120.976 120.500 -0.063 0.000 2.112 72 R HA -0.211 4.129 4.340 -0.000 0.000 0.242 72 R C 2.454 178.748 176.300 -0.010 0.000 1.137 72 R CA 1.614 57.663 56.100 -0.084 0.000 0.944 72 R CB -0.723 29.441 30.300 -0.226 0.000 0.857 72 R HN 0.230 nan 8.270 nan 0.000 0.435 73 A N 1.362 124.206 122.820 0.039 0.000 1.903 73 A HA -0.259 4.061 4.320 -0.000 0.000 0.219 73 A C 2.207 179.813 177.584 0.037 0.000 1.191 73 A CA 1.889 53.975 52.037 0.080 0.000 0.638 73 A CB -0.535 18.513 19.000 0.079 0.000 0.823 73 A HN 0.273 nan 8.150 nan 0.000 0.451 74 R N -0.631 119.833 120.500 -0.061 0.000 2.096 74 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 74 R C 2.057 178.475 176.300 0.196 0.000 1.127 74 R CA 1.519 57.537 56.100 -0.137 0.000 0.968 74 R CB -0.423 29.416 30.300 -0.768 0.000 0.861 74 R HN 0.633 nan 8.270 nan 0.000 0.440 75 I N 0.639 121.313 120.570 0.173 0.000 2.127 75 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 75 I C 1.707 177.919 176.117 0.158 0.000 1.075 75 I CA 1.137 62.570 61.300 0.222 0.000 1.334 75 I CB -0.338 37.731 38.000 0.115 0.000 1.040 75 I HN 0.193 nan 8.210 nan 0.000 0.405 76 L N 0.888 122.180 121.223 0.114 0.000 2.633 76 L HA -0.043 4.297 4.340 -0.000 0.000 0.235 76 L C 1.641 178.574 176.870 0.105 0.000 1.163 76 L CA 1.328 56.230 54.840 0.104 0.000 0.859 76 L CB -1.694 40.438 42.059 0.121 0.000 0.973 76 L HN 0.631 nan 8.230 nan 0.000 0.451 77 G N 0.055 108.934 108.800 0.131 0.000 2.143 77 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.249 77 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.249 77 G C 0.795 175.751 174.900 0.094 0.000 0.981 77 G CA 0.291 45.463 45.100 0.121 0.000 0.665 77 G HN 0.411 nan 8.290 nan 0.000 0.528 78 L N -0.727 120.548 121.223 0.087 0.000 2.629 78 L HA 0.615 4.955 4.340 -0.000 0.000 0.230 78 L C 0.772 177.673 176.870 0.052 0.000 1.151 78 L CA 0.248 55.127 54.840 0.066 0.000 0.924 78 L CB 0.143 42.245 42.059 0.072 0.000 1.137 78 L HN 0.276 nan 8.230 nan 0.000 0.457 79 L N -0.764 120.492 121.223 0.055 0.000 2.672 79 L HA 0.404 4.744 4.340 -0.000 0.000 0.256 79 L C -2.605 174.288 176.870 0.037 0.000 0.946 79 L CA -1.338 53.517 54.840 0.024 0.000 0.889 79 L CB 2.877 44.928 42.059 -0.015 0.000 1.441 79 L HN -0.208 nan 8.230 nan 0.000 0.418 80 P HA 0.226 nan 4.420 nan 0.000 0.271 80 P C -0.208 177.111 177.300 0.033 0.000 1.218 80 P CA -0.035 63.109 63.100 0.073 0.000 0.780 80 P CB 0.469 32.198 31.700 0.048 0.000 0.901 81 F N -0.118 119.842 119.950 0.018 0.000 2.619 81 F HA 0.155 4.681 4.527 0.000 0.000 0.293 81 F C 0.802 176.611 175.800 0.014 0.000 1.119 81 F CA 1.029 59.039 58.000 0.016 0.000 1.445 81 F CB 0.635 39.643 39.000 0.012 0.000 1.119 81 F HN 0.208 nan 8.300 nan 0.000 0.573 82 T N -0.357 114.305 114.554 0.180 0.000 3.033 82 T HA 0.254 4.604 4.350 -0.000 0.000 0.362 82 T C -1.548 173.198 174.700 0.077 0.000 1.723 82 T CA -0.987 61.177 62.100 0.107 0.000 1.110 82 T CB 1.750 70.683 68.868 0.108 0.000 1.515 82 T HN 0.165 nan 8.240 nan 0.000 0.484 83 E N 1.389 121.620 120.200 0.051 0.000 2.393 83 E HA 0.725 5.075 4.350 -0.000 0.000 0.273 83 E C -1.349 175.268 176.600 0.028 0.000 0.918 83 E CA -1.303 55.120 56.400 0.037 0.000 0.773 83 E CB 1.586 31.303 29.700 0.030 0.000 1.275 83 E HN 0.020 nan 8.360 nan 0.000 0.451 84 K N 1.333 121.746 120.400 0.022 0.000 2.143 84 K HA 0.319 4.639 4.320 -0.000 0.000 0.272 84 K C -0.269 176.339 176.600 0.013 0.000 1.001 84 K CA -0.971 55.327 56.287 0.018 0.000 0.915 84 K CB 1.155 33.664 32.500 0.015 0.000 1.047 84 K HN 0.521 nan 8.250 nan 0.000 0.458 85 L N 2.633 123.863 121.223 0.012 0.000 2.483 85 L HA 0.065 4.405 4.340 -0.000 0.000 0.276 85 L C -0.689 176.185 176.870 0.007 0.000 1.213 85 L CA 0.268 55.114 54.840 0.009 0.000 0.843 85 L CB 0.688 42.752 42.059 0.009 0.000 1.107 85 L HN 0.297 nan 8.230 nan 0.000 0.487 86 V N 6.182 126.099 119.914 0.005 0.000 2.284 86 V HA 0.528 4.648 4.120 -0.000 0.000 0.274 86 V C -0.122 175.973 176.094 0.003 0.000 1.023 86 V CA -0.646 61.656 62.300 0.004 0.000 0.808 86 V CB 0.277 32.102 31.823 0.003 0.000 1.035 86 V HN 0.918 nan 8.190 nan 0.000 0.445 87 R N 3.246 123.747 120.500 0.003 0.000 1.181 87 R HA -0.110 4.230 4.340 -0.000 0.000 0.422 87 R C -1.565 174.737 176.300 0.002 0.000 1.335 87 R CA 0.285 56.386 56.100 0.002 0.000 1.047 87 R CB -0.204 30.097 30.300 0.001 0.000 3.189 87 R HN 0.717 nan 8.270 nan 0.000 0.504 88 K N 0.000 120.402 120.400 0.003 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 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.003 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543