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 3i84_1_B DATA FIRST_RESID 13 DATA SEQUENCE LLGTHGXXXX XGTVFTTVED LGSKILLTcS LDDSATEVTG HRWLKGGVVL DATA SEQUENCE KEDALPGQKT EFKVDSDDQW GEYScVFLPE PMGTANIQLH 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.861 176.870 -0.015 0.000 1.165 13 L CA 0.000 54.831 54.840 -0.014 0.000 0.813 13 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 14 L N 2.539 123.755 121.223 -0.011 0.000 2.461 14 L HA 0.311 4.651 4.340 0.000 0.000 0.272 14 L C 1.423 178.282 176.870 -0.020 0.000 1.197 14 L CA 1.199 56.033 54.840 -0.009 0.000 0.836 14 L CB 0.455 42.514 42.059 -0.001 0.000 1.105 14 L HN 0.981 nan 8.230 nan 0.000 0.477 15 G N 0.689 109.476 108.800 -0.022 0.000 2.162 15 G HA2 -0.277 3.683 3.960 0.000 0.000 0.260 15 G HA3 -0.277 3.683 3.960 0.000 0.000 0.260 15 G C 0.296 175.141 174.900 -0.092 0.000 0.976 15 G CA 0.356 45.428 45.100 -0.046 0.000 0.655 15 G HN 0.796 nan 8.290 nan 0.000 0.533 16 T N -2.007 112.506 114.554 -0.069 0.000 2.881 16 T HA 0.623 4.973 4.350 0.000 0.000 0.278 16 T C 0.081 174.745 174.700 -0.060 0.000 0.982 16 T CA -0.659 61.389 62.100 -0.086 0.000 0.989 16 T CB 1.719 70.569 68.868 -0.030 0.000 1.058 16 T HN 0.223 nan 8.240 nan 0.000 0.529 17 H N -0.279 118.788 119.070 -0.006 0.000 2.487 17 H HA 0.524 5.080 4.556 0.000 0.000 0.333 17 H C 1.131 176.452 175.328 -0.012 0.000 1.114 17 H CA -0.183 55.861 56.048 -0.007 0.000 1.310 17 H CB 0.898 30.657 29.762 -0.005 0.000 1.462 17 H HN 0.993 nan 8.280 nan 0.000 0.516 25 T N 0.895 115.379 114.554 -0.116 0.000 2.743 25 T HA 0.572 4.923 4.350 0.000 0.000 0.292 25 T C -0.127 174.457 174.700 -0.194 0.000 0.972 25 T CA -0.320 61.684 62.100 -0.159 0.000 0.967 25 T CB 1.385 70.207 68.868 -0.077 0.000 0.926 25 T HN 0.514 nan 8.240 nan 0.000 0.459 26 V N 4.517 124.261 119.914 -0.284 0.000 2.495 26 V HA 0.573 4.693 4.120 0.000 0.000 0.298 26 V C -0.843 175.056 176.094 -0.326 0.000 1.031 26 V CA -0.933 61.253 62.300 -0.189 0.000 0.871 26 V CB 1.364 33.145 31.823 -0.069 0.000 0.988 26 V HN 0.757 nan 8.190 nan 0.000 0.432 27 F N 2.289 122.244 119.950 0.010 0.000 2.469 27 F HA 0.679 5.206 4.527 0.000 0.000 0.332 27 F C 0.697 176.541 175.800 0.073 0.000 1.103 27 F CA -0.478 57.541 58.000 0.032 0.000 0.979 27 F CB 2.194 41.206 39.000 0.020 0.000 1.137 27 F HN 0.556 nan 8.300 nan 0.000 0.463 28 T N -1.241 113.440 114.554 0.212 0.000 2.932 28 T HA 0.854 5.205 4.350 0.000 0.000 0.289 28 T C -0.334 174.466 174.700 0.167 0.000 1.039 28 T CA -0.627 61.588 62.100 0.191 0.000 1.024 28 T CB 1.906 70.867 68.868 0.154 0.000 1.090 28 T HN 0.741 nan 8.240 nan 0.000 0.496 29 T N -1.549 113.095 114.554 0.149 0.000 2.883 29 T HA 0.688 5.038 4.350 0.000 0.000 0.301 29 T C -1.317 173.424 174.700 0.070 0.000 1.158 29 T CA -0.778 61.380 62.100 0.097 0.000 1.007 29 T CB 1.541 70.457 68.868 0.079 0.000 1.186 29 T HN 0.712 nan 8.240 nan 0.000 0.499 30 V N 1.533 121.465 119.914 0.030 0.000 2.525 30 V HA 0.631 4.752 4.120 0.000 0.000 0.299 30 V C -0.506 175.576 176.094 -0.021 0.000 1.034 30 V CA -0.647 61.646 62.300 -0.011 0.000 0.863 30 V CB 1.459 33.271 31.823 -0.019 0.000 0.999 30 V HN 1.054 nan 8.190 nan 0.000 0.423 31 E N 2.814 122.989 120.200 -0.042 0.000 2.210 31 E HA 0.372 4.722 4.350 0.000 0.000 0.266 31 E C -1.484 175.083 176.600 -0.055 0.000 0.883 31 E CA -0.696 55.681 56.400 -0.038 0.000 0.761 31 E CB 1.960 31.643 29.700 -0.030 0.000 1.156 31 E HN 0.759 nan 8.360 nan 0.000 0.412 32 D N 4.248 124.622 120.400 -0.043 0.000 2.312 32 D HA 0.108 4.748 4.640 0.000 0.000 0.252 32 D C 0.300 176.573 176.300 -0.045 0.000 1.150 32 D CA -0.032 53.940 54.000 -0.047 0.000 0.870 32 D CB 0.884 41.665 40.800 -0.032 0.000 1.153 32 D HN 0.482 nan 8.370 nan 0.000 0.457 33 L N 3.259 124.449 121.223 -0.055 0.000 2.728 33 L HA 0.377 4.718 4.340 0.000 0.000 0.238 33 L C 1.590 178.436 176.870 -0.040 0.000 1.143 33 L CA 0.069 54.880 54.840 -0.048 0.000 0.937 33 L CB -0.318 41.705 42.059 -0.060 0.000 1.225 33 L HN 0.778 nan 8.230 nan 0.000 0.507 34 G N 1.045 109.823 108.800 -0.036 0.000 3.299 34 G HA2 -0.368 3.592 3.960 0.000 0.000 0.251 34 G HA3 -0.368 3.592 3.960 0.000 0.000 0.251 34 G C 0.878 175.758 174.900 -0.033 0.000 1.741 34 G CA 0.328 45.410 45.100 -0.029 0.000 1.151 34 G HN 0.305 nan 8.290 nan 0.000 0.561 35 S N 1.146 116.825 115.700 -0.035 0.000 2.562 35 S HA 0.377 4.848 4.470 0.000 0.000 0.221 35 S C 0.799 175.367 174.600 -0.054 0.000 0.975 35 S CA 1.568 59.745 58.200 -0.037 0.000 0.918 35 S CB 0.092 63.272 63.200 -0.033 0.000 0.772 35 S HN 0.656 nan 8.310 nan 0.000 0.531 36 K N 0.669 121.027 120.400 -0.069 0.000 2.443 36 K HA 0.539 4.859 4.320 0.000 0.000 0.251 36 K C -1.217 175.315 176.600 -0.113 0.000 0.972 36 K CA -0.739 55.486 56.287 -0.103 0.000 0.833 36 K CB 1.715 34.145 32.500 -0.115 0.000 1.317 36 K HN 0.077 nan 8.250 nan 0.000 0.441 37 I N 2.280 122.754 120.570 -0.160 0.000 2.474 37 I HA 0.308 4.478 4.170 0.000 0.000 0.294 37 I C -0.464 175.517 176.117 -0.227 0.000 1.005 37 I CA -1.015 60.185 61.300 -0.168 0.000 1.113 37 I CB 1.375 39.266 38.000 -0.181 0.000 1.289 37 I HN 0.421 nan 8.210 nan 0.000 0.436 38 L N 7.361 128.477 121.223 -0.179 0.000 2.272 38 L HA 0.498 4.839 4.340 0.000 0.000 0.289 38 L C -0.827 175.935 176.870 -0.179 0.000 1.032 38 L CA -0.072 54.654 54.840 -0.191 0.000 0.810 38 L CB 0.737 42.724 42.059 -0.119 0.000 1.205 38 L HN 0.373 nan 8.230 nan 0.000 0.422 39 L N 4.957 126.022 121.223 -0.264 0.000 2.307 39 L HA 0.615 4.955 4.340 0.000 0.000 0.282 39 L C -0.042 176.828 176.870 0.001 0.000 1.051 39 L CA -0.430 54.317 54.840 -0.154 0.000 0.804 39 L CB 1.525 43.407 42.059 -0.296 0.000 1.197 39 L HN 0.574 nan 8.230 nan 0.000 0.431 40 T N 0.970 115.642 114.554 0.196 0.000 2.893 40 T HA 0.509 4.859 4.350 0.000 0.000 0.291 40 T C -0.886 174.052 174.700 0.397 0.000 1.028 40 T CA -0.350 61.927 62.100 0.294 0.000 0.995 40 T CB 1.772 70.738 68.868 0.164 0.000 1.051 40 T HN 0.541 nan 8.240 nan 0.000 0.470 41 c N 1.911 120.762 118.600 0.419 0.000 2.626 41 c HA 0.822 5.392 4.570 0.000 0.000 0.310 41 c C -0.140 174.205 174.090 0.426 0.000 1.191 41 c CA -0.667 55.874 56.329 0.354 0.000 1.517 41 c CB 1.532 44.189 42.510 0.246 0.000 2.102 41 c HN 0.899 nan 8.230 nan 0.000 0.479 42 S N 2.075 117.982 115.700 0.345 0.000 2.594 42 S HA 0.598 5.068 4.470 0.000 0.000 0.296 42 S C -0.941 173.697 174.600 0.062 0.000 1.124 42 S CA -0.444 57.904 58.200 0.246 0.000 1.011 42 S CB 1.433 64.738 63.200 0.176 0.000 1.016 42 S HN 0.620 nan 8.310 nan 0.000 0.485 43 L N 2.728 123.787 121.223 -0.274 0.000 2.292 43 L HA 0.478 4.818 4.340 0.000 0.000 0.284 43 L C 0.850 177.622 176.870 -0.165 0.000 1.065 43 L CA 0.108 54.636 54.840 -0.521 0.000 0.806 43 L CB 1.026 42.396 42.059 -1.148 0.000 1.175 43 L HN 0.691 nan 8.230 nan 0.000 0.431 44 D N 2.396 122.773 120.400 -0.038 0.000 2.120 44 D HA -0.037 4.603 4.640 0.000 0.000 0.202 44 D C 0.358 176.647 176.300 -0.018 0.000 0.972 44 D CA 1.414 55.446 54.000 0.053 0.000 0.837 44 D CB -0.022 40.908 40.800 0.217 0.000 0.989 44 D HN 0.784 nan 8.370 nan 0.000 0.469 45 D N -0.304 120.062 120.400 -0.056 0.000 2.419 45 D HA 0.080 4.720 4.640 0.000 0.000 0.281 45 D C 0.923 177.188 176.300 -0.058 0.000 1.398 45 D CA 0.532 54.498 54.000 -0.057 0.000 1.047 45 D CB -0.334 40.421 40.800 -0.074 0.000 1.115 45 D HN 0.179 nan 8.370 nan 0.000 0.540 46 S N 0.043 115.724 115.700 -0.032 0.000 2.524 46 S HA 0.315 4.786 4.470 0.000 0.000 0.216 46 S C 2.306 176.898 174.600 -0.013 0.000 0.987 46 S CA 0.535 58.722 58.200 -0.022 0.000 0.909 46 S CB 0.792 63.984 63.200 -0.013 0.000 0.781 46 S HN 0.871 nan 8.310 nan 0.000 0.521 47 A N 1.387 124.198 122.820 -0.015 0.000 2.178 47 A HA 0.228 4.548 4.320 0.000 0.000 0.211 47 A C 0.870 178.449 177.584 -0.009 0.000 1.157 47 A CA 0.315 52.346 52.037 -0.009 0.000 0.780 47 A CB -0.076 18.919 19.000 -0.009 0.000 0.828 47 A HN 0.347 nan 8.150 nan 0.000 0.476 48 T N 0.601 115.146 114.554 -0.014 0.000 2.794 48 T HA 0.359 4.709 4.350 0.000 0.000 0.280 48 T C -0.334 174.364 174.700 -0.004 0.000 0.987 48 T CA -0.515 61.578 62.100 -0.012 0.000 0.993 48 T CB 1.747 70.603 68.868 -0.020 0.000 0.939 48 T HN 0.427 nan 8.240 nan 0.000 0.449 49 E N 2.617 122.817 120.200 0.001 0.000 2.324 49 E HA 0.249 4.599 4.350 0.000 0.000 0.271 49 E C -0.745 175.859 176.600 0.008 0.000 1.028 49 E CA -0.426 55.980 56.400 0.009 0.000 0.890 49 E CB 0.518 30.222 29.700 0.006 0.000 1.004 49 E HN 0.309 nan 8.360 nan 0.000 0.431 50 V N 4.610 124.537 119.914 0.021 0.000 2.465 50 V HA 0.092 4.212 4.120 0.000 0.000 0.279 50 V C 1.222 177.296 176.094 -0.034 0.000 1.045 50 V CA 0.196 62.498 62.300 0.003 0.000 0.938 50 V CB 1.354 33.215 31.823 0.064 0.000 0.986 50 V HN 0.955 nan 8.190 nan 0.000 0.467 51 T N 0.180 114.690 114.554 -0.074 0.000 3.023 51 T HA 0.530 4.880 4.350 0.000 0.000 0.253 51 T C 0.573 175.209 174.700 -0.107 0.000 1.038 51 T CA 0.403 62.466 62.100 -0.061 0.000 0.962 51 T CB 0.495 69.339 68.868 -0.040 0.000 1.018 51 T HN 1.134 nan 8.240 nan 0.000 0.521 52 G N -0.266 108.382 108.800 -0.252 0.000 2.349 52 G HA2 0.543 4.503 3.960 0.000 0.000 0.294 52 G HA3 0.543 4.503 3.960 0.000 0.000 0.294 52 G C -2.306 172.218 174.900 -0.626 0.000 1.380 52 G CA -0.990 43.932 45.100 -0.297 0.000 0.811 52 G HN 0.439 nan 8.290 nan 0.000 0.519 53 H N -0.813 118.186 119.070 -0.118 0.000 2.961 53 H HA 0.818 5.374 4.556 0.000 0.000 0.371 53 H C -0.218 174.992 175.328 -0.196 0.000 1.190 53 H CA -0.764 55.128 56.048 -0.259 0.000 1.138 53 H CB 2.051 31.622 29.762 -0.318 0.000 1.816 53 H HN 0.478 nan 8.280 nan 0.000 0.551 54 R N 0.928 121.323 120.500 -0.173 0.000 2.725 54 R HA 0.337 4.677 4.340 0.000 0.000 0.277 54 R C -1.519 174.606 176.300 -0.292 0.000 0.987 54 R CA -0.900 55.119 56.100 -0.135 0.000 0.901 54 R CB 2.278 32.512 30.300 -0.109 0.000 1.207 54 R HN 0.514 nan 8.270 nan 0.000 0.463 55 W N 2.237 123.386 121.300 -0.251 0.000 2.702 55 W HA 0.475 5.135 4.660 0.000 0.000 0.331 55 W C -0.928 175.459 176.519 -0.219 0.000 1.049 55 W CA -0.484 56.678 57.345 -0.305 0.000 1.230 55 W CB 1.353 30.366 29.460 -0.745 0.000 1.408 55 W HN 0.201 nan 8.180 nan 0.000 0.492 56 L N 3.134 124.447 121.223 0.151 0.000 2.334 56 L HA 0.565 4.905 4.340 0.000 0.000 0.273 56 L C -0.190 176.802 176.870 0.203 0.000 1.013 56 L CA -1.043 53.874 54.840 0.127 0.000 0.816 56 L CB 1.649 43.749 42.059 0.069 0.000 1.278 56 L HN 0.243 nan 8.230 nan 0.000 0.431 57 K N 0.918 121.378 120.400 0.100 0.000 2.426 57 K HA 0.540 4.861 4.320 0.000 0.000 0.254 57 K C 0.413 176.981 176.600 -0.052 0.000 0.936 57 K CA -0.139 56.095 56.287 -0.090 0.000 0.801 57 K CB 1.542 33.961 32.500 -0.135 0.000 1.139 57 K HN 0.727 nan 8.250 nan 0.000 0.424 58 G N 2.647 111.396 108.800 -0.084 0.000 2.305 58 G HA2 -0.259 3.701 3.960 0.000 0.000 0.287 58 G HA3 -0.259 3.701 3.960 0.000 0.000 0.287 58 G C 0.739 175.662 174.900 0.038 0.000 1.036 58 G CA 0.758 45.850 45.100 -0.013 0.000 0.887 58 G HN 1.387 nan 8.290 nan 0.000 0.505 59 G N -3.302 105.523 108.800 0.040 0.000 2.184 59 G HA2 -0.044 3.917 3.960 0.000 0.000 0.264 59 G HA3 -0.044 3.917 3.960 0.000 0.000 0.264 59 G C 0.383 175.398 174.900 0.191 0.000 0.975 59 G CA 0.719 45.868 45.100 0.081 0.000 0.642 59 G HN 1.728 nan 8.290 nan 0.000 0.536 60 V N 1.048 121.038 119.914 0.128 0.000 2.459 60 V HA 0.559 4.680 4.120 0.000 0.000 0.295 60 V C 0.885 177.014 176.094 0.058 0.000 1.029 60 V CA -0.945 61.410 62.300 0.091 0.000 0.874 60 V CB 1.945 33.801 31.823 0.055 0.000 0.985 60 V HN 0.232 nan 8.190 nan 0.000 0.438 61 V N 6.501 126.434 119.914 0.032 0.000 2.485 61 V HA 0.111 4.232 4.120 0.000 0.000 0.287 61 V C 0.915 177.019 176.094 0.016 0.000 1.022 61 V CA 0.486 62.795 62.300 0.016 0.000 1.067 61 V CB 0.630 32.452 31.823 -0.002 0.000 0.967 61 V HN 0.750 nan 8.190 nan 0.000 0.479 62 L N 3.726 124.957 121.223 0.013 0.000 2.672 62 L HA 0.382 4.722 4.340 0.000 0.000 0.236 62 L C 0.758 177.617 176.870 -0.018 0.000 1.092 62 L CA 0.294 55.151 54.840 0.029 0.000 0.887 62 L CB 0.382 42.511 42.059 0.118 0.000 1.168 62 L HN 0.565 nan 8.230 nan 0.000 0.502 63 K N 1.073 121.420 120.400 -0.087 0.000 2.523 63 K HA 0.392 4.712 4.320 0.000 0.000 0.257 63 K C -1.453 175.137 176.600 -0.017 0.000 0.932 63 K CA -0.485 55.758 56.287 -0.074 0.000 0.812 63 K CB 2.289 34.650 32.500 -0.232 0.000 1.326 63 K HN 0.055 nan 8.250 nan 0.000 0.433 64 E N 1.480 121.686 120.200 0.011 0.000 2.413 64 E HA 0.466 4.816 4.350 0.000 0.000 0.277 64 E C -1.701 174.925 176.600 0.044 0.000 0.958 64 E CA -0.951 55.464 56.400 0.025 0.000 0.779 64 E CB 2.064 31.765 29.700 0.002 0.000 1.278 64 E HN 0.590 nan 8.360 nan 0.000 0.456 65 D N -0.551 119.888 120.400 0.064 0.000 2.596 65 D HA 0.525 5.165 4.640 0.000 0.000 0.262 65 D C -1.128 175.211 176.300 0.065 0.000 1.210 65 D CA -0.886 53.161 54.000 0.078 0.000 0.873 65 D CB 1.460 42.329 40.800 0.115 0.000 1.408 65 D HN 0.506 nan 8.370 nan 0.000 0.441 66 A N 0.532 123.386 122.820 0.057 0.000 2.713 66 A HA 0.446 4.766 4.320 0.000 0.000 0.296 66 A C -0.328 177.288 177.584 0.053 0.000 1.255 66 A CA -0.515 51.541 52.037 0.031 0.000 0.955 66 A CB -0.662 18.349 19.000 0.018 0.000 1.149 66 A HN 0.444 nan 8.150 nan 0.000 0.538 67 L N 1.208 122.501 121.223 0.117 0.000 2.360 67 L HA 0.436 4.776 4.340 0.000 0.000 0.271 67 L C -2.008 174.972 176.870 0.184 0.000 1.057 67 L CA -2.241 52.689 54.840 0.150 0.000 0.803 67 L CB 1.487 43.652 42.059 0.177 0.000 1.207 67 L HN 0.159 nan 8.230 nan 0.000 0.445 68 P HA 0.398 nan 4.420 nan 0.000 0.279 68 P C -0.457 177.013 177.300 0.284 0.000 1.282 68 P CA -0.217 62.974 63.100 0.153 0.000 0.788 68 P CB 1.123 32.880 31.700 0.095 0.000 1.139 69 G N -0.239 108.721 108.800 0.266 0.000 2.931 69 G HA2 -0.064 3.896 3.960 0.000 0.000 0.675 69 G HA3 -0.064 3.896 3.960 0.000 0.000 0.675 69 G C 0.171 175.325 174.900 0.425 0.000 1.339 69 G CA -0.527 44.742 45.100 0.281 0.000 0.866 69 G HN 0.377 nan 8.290 nan 0.000 0.616 70 Q N 0.136 120.107 119.800 0.286 0.000 2.451 70 Q HA 0.045 4.385 4.340 0.000 0.000 0.206 70 Q C 1.034 177.271 176.000 0.396 0.000 0.947 70 Q CA 0.795 56.761 55.803 0.272 0.000 0.937 70 Q CB 0.613 29.409 28.738 0.097 0.000 1.025 70 Q HN 0.627 nan 8.270 nan 0.000 0.511 71 K N 0.402 120.998 120.400 0.327 0.000 2.316 71 K HA 0.398 4.718 4.320 0.000 0.000 0.251 71 K C -1.241 175.420 176.600 0.102 0.000 0.934 71 K CA -0.207 56.240 56.287 0.266 0.000 0.802 71 K CB 2.068 34.661 32.500 0.155 0.000 1.171 71 K HN -0.170 nan 8.250 nan 0.000 0.426 72 T N 2.005 116.620 114.554 0.102 0.000 2.903 72 T HA 0.414 4.765 4.350 0.000 0.000 0.299 72 T C -1.656 173.240 174.700 0.326 0.000 1.093 72 T CA -0.570 61.525 62.100 -0.008 0.000 1.002 72 T CB 1.326 69.992 68.868 -0.336 0.000 1.127 72 T HN 0.695 nan 8.240 nan 0.000 0.488 73 E N 1.610 121.960 120.200 0.249 0.000 2.343 73 E HA 0.629 4.980 4.350 0.000 0.000 0.270 73 E C -1.845 174.590 176.600 -0.276 0.000 0.895 73 E CA -0.817 55.622 56.400 0.066 0.000 0.767 73 E CB 2.376 32.071 29.700 -0.007 0.000 1.248 73 E HN 0.404 nan 8.360 nan 0.000 0.440 74 F N 1.793 121.223 119.950 -0.866 0.000 2.573 74 F HA 0.379 4.906 4.527 0.000 0.000 0.316 74 F C -1.284 174.148 175.800 -0.612 0.000 1.148 74 F CA -0.972 56.412 58.000 -1.027 0.000 0.940 74 F CB 1.257 39.013 39.000 -2.073 0.000 1.214 74 F HN 0.183 nan 8.300 nan 0.000 0.448 75 K N 6.006 126.091 120.400 -0.525 0.000 2.240 75 K HA 0.621 4.941 4.320 0.000 0.000 0.271 75 K C -0.993 175.206 176.600 -0.668 0.000 1.018 75 K CA -0.777 55.218 56.287 -0.487 0.000 0.874 75 K CB 2.039 34.382 32.500 -0.261 0.000 1.098 75 K HN 0.495 nan 8.250 nan 0.000 0.458 76 V N -0.522 119.032 119.914 -0.600 0.000 2.715 76 V HA 0.358 4.478 4.120 0.000 0.000 0.310 76 V C -0.309 175.633 176.094 -0.253 0.000 1.054 76 V CA -1.216 60.785 62.300 -0.499 0.000 0.928 76 V CB 1.689 33.195 31.823 -0.527 0.000 1.007 76 V HN 0.546 nan 8.190 nan 0.000 0.437 77 D N 2.849 123.153 120.400 -0.161 0.000 2.493 77 D HA 0.120 4.760 4.640 0.000 0.000 0.240 77 D C 1.376 177.639 176.300 -0.061 0.000 1.142 77 D CA 0.569 54.517 54.000 -0.088 0.000 0.872 77 D CB 1.570 42.342 40.800 -0.047 0.000 1.173 77 D HN 0.731 nan 8.370 nan 0.000 0.467 78 S N 1.756 117.426 115.700 -0.050 0.000 2.370 78 S HA -0.201 4.269 4.470 0.000 0.000 0.226 78 S C 1.505 176.111 174.600 0.010 0.000 1.033 78 S CA 0.908 59.093 58.200 -0.024 0.000 1.011 78 S CB -0.055 63.132 63.200 -0.022 0.000 0.852 78 S HN 0.562 nan 8.310 nan 0.000 0.457 79 D N 1.363 121.766 120.400 0.006 0.000 2.177 79 D HA -0.172 4.468 4.640 0.000 0.000 0.189 79 D C 0.928 177.254 176.300 0.042 0.000 1.002 79 D CA 1.476 55.487 54.000 0.018 0.000 0.845 79 D CB -0.322 40.482 40.800 0.007 0.000 0.960 79 D HN 0.320 nan 8.370 nan 0.000 0.447 80 D N -1.011 119.418 120.400 0.048 0.000 2.755 80 D HA 0.064 4.705 4.640 0.000 0.000 0.257 80 D C 1.508 177.892 176.300 0.140 0.000 1.291 80 D CA -0.141 53.907 54.000 0.080 0.000 0.836 80 D CB 0.083 40.917 40.800 0.056 0.000 1.059 80 D HN 0.308 nan 8.370 nan 0.000 0.486 81 Q N -0.216 119.675 119.800 0.153 0.000 2.230 81 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 81 Q C 0.780 176.978 176.000 0.331 0.000 0.963 81 Q CA 0.061 55.983 55.803 0.198 0.000 0.866 81 Q CB -0.195 28.599 28.738 0.095 0.000 0.931 81 Q HN 0.357 nan 8.270 nan 0.000 0.452 82 W N 2.293 123.656 121.300 0.104 0.000 2.435 82 W HA 0.243 4.903 4.660 0.000 0.000 0.337 82 W C 0.115 176.680 176.519 0.076 0.000 1.300 82 W CA 2.578 59.979 57.345 0.093 0.000 1.298 82 W CB -0.090 29.398 29.460 0.048 0.000 1.217 82 W HN 0.460 nan 8.180 nan 0.000 0.565 83 G N 4.108 112.869 108.800 -0.064 0.000 2.350 83 G HA2 -0.000 3.960 3.960 0.000 0.000 0.282 83 G HA3 -0.000 3.960 3.960 0.000 0.000 0.282 83 G C -1.711 173.110 174.900 -0.131 0.000 1.314 83 G CA -0.908 44.162 45.100 -0.050 0.000 0.915 83 G HN 0.599 nan 8.290 nan 0.000 0.499 84 E N -0.341 119.760 120.200 -0.165 0.000 2.158 84 E HA 0.649 4.999 4.350 0.000 0.000 0.271 84 E C -1.313 175.196 176.600 -0.152 0.000 0.911 84 E CA -0.671 55.686 56.400 -0.071 0.000 0.767 84 E CB 1.072 30.756 29.700 -0.027 0.000 1.120 84 E HN 0.412 nan 8.360 nan 0.000 0.405 85 Y N 1.269 121.650 120.300 0.135 0.000 2.487 85 Y HA 0.476 5.026 4.550 0.000 0.000 0.337 85 Y C 0.067 176.076 175.900 0.182 0.000 1.076 85 Y CA -0.608 57.635 58.100 0.238 0.000 1.115 85 Y CB 2.445 41.129 38.460 0.374 0.000 1.235 85 Y HN 0.349 nan 8.280 nan 0.000 0.468 86 S N 0.776 116.666 115.700 0.316 0.000 2.549 86 S HA 0.661 5.131 4.470 0.000 0.000 0.280 86 S C -1.242 173.257 174.600 -0.169 0.000 1.109 86 S CA -0.854 57.392 58.200 0.077 0.000 0.905 86 S CB 1.068 64.277 63.200 0.015 0.000 1.081 86 S HN 0.794 nan 8.310 nan 0.000 0.477 87 c N 0.753 119.071 118.600 -0.470 0.000 2.614 87 c HA 1.004 5.574 4.570 0.000 0.000 0.320 87 c C -0.612 173.171 174.090 -0.513 0.000 1.200 87 c CA -0.748 54.977 56.329 -1.008 0.000 1.700 87 c CB 0.206 41.791 42.510 -1.542 0.000 2.275 87 c HN 0.579 nan 8.230 nan 0.000 0.492 88 V N 1.660 121.245 119.914 -0.547 0.000 2.686 88 V HA 0.528 4.649 4.120 0.000 0.000 0.306 88 V C -1.102 174.789 176.094 -0.339 0.000 1.065 88 V CA -0.104 62.042 62.300 -0.257 0.000 0.894 88 V CB 1.618 33.328 31.823 -0.188 0.000 1.004 88 V HN 0.805 nan 8.190 nan 0.000 0.424 89 F N 4.685 124.559 119.950 -0.126 0.000 2.436 89 F HA 0.643 5.170 4.527 0.000 0.000 0.340 89 F C -0.245 175.466 175.800 -0.147 0.000 1.113 89 F CA -0.831 57.086 58.000 -0.138 0.000 1.022 89 F CB 1.563 40.517 39.000 -0.077 0.000 1.128 89 F HN 0.106 nan 8.300 nan 0.000 0.466 90 L N 5.668 126.853 121.223 -0.063 0.000 2.317 90 L HA 0.537 4.877 4.340 0.000 0.000 0.281 90 L C -2.124 174.722 176.870 -0.040 0.000 1.024 90 L CA -2.346 52.460 54.840 -0.057 0.000 0.810 90 L CB 1.120 43.123 42.059 -0.093 0.000 1.240 90 L HN 0.344 nan 8.230 nan 0.000 0.427 91 P HA 0.256 nan 4.420 nan 0.000 0.306 91 P C -0.476 176.811 177.300 -0.022 0.000 1.309 91 P CA -0.717 62.373 63.100 -0.017 0.000 0.759 91 P CB 1.005 32.698 31.700 -0.011 0.000 1.314 92 E N 0.046 120.237 120.200 -0.015 0.000 2.436 92 E HA 0.104 4.454 4.350 0.000 0.000 0.262 92 E C -1.766 174.826 176.600 -0.013 0.000 1.063 92 E CA -0.974 55.418 56.400 -0.013 0.000 0.944 92 E CB -0.983 28.711 29.700 -0.009 0.000 0.950 92 E HN 0.358 nan 8.360 nan 0.000 0.444 93 P HA -0.097 nan 4.420 nan 0.000 0.268 93 P C 0.218 177.513 177.300 -0.009 0.000 1.208 93 P CA 0.438 63.531 63.100 -0.011 0.000 0.777 93 P CB 0.391 32.086 31.700 -0.010 0.000 0.875 94 M N -0.105 119.490 119.600 -0.009 0.000 2.561 94 M HA 0.344 4.824 4.480 0.000 0.000 0.238 94 M C 0.488 176.784 176.300 -0.006 0.000 1.131 94 M CA 0.433 55.728 55.300 -0.008 0.000 1.046 94 M CB 0.034 32.630 32.600 -0.008 0.000 1.532 94 M HN 0.269 nan 8.290 nan 0.000 0.497 95 G N 0.899 109.695 108.800 -0.006 0.000 2.503 95 G HA2 0.440 4.401 3.960 0.000 0.000 0.305 95 G HA3 0.440 4.401 3.960 0.000 0.000 0.305 95 G C -1.173 173.723 174.900 -0.006 0.000 1.575 95 G CA -0.347 44.750 45.100 -0.006 0.000 0.890 95 G HN 0.302 nan 8.290 nan 0.000 0.612 96 T N -1.571 112.980 114.554 -0.005 0.000 2.883 96 T HA 0.995 5.346 4.350 0.000 0.000 0.301 96 T C -0.279 174.418 174.700 -0.005 0.000 1.158 96 T CA -0.211 61.885 62.100 -0.006 0.000 1.007 96 T CB 2.127 70.992 68.868 -0.005 0.000 1.186 96 T HN 2.293 nan 8.240 nan 0.000 0.499 97 A N 1.359 124.175 122.820 -0.006 0.000 2.587 97 A HA 0.802 5.123 4.320 0.000 0.000 0.293 97 A C -1.220 176.359 177.584 -0.008 0.000 1.087 97 A CA -1.182 50.851 52.037 -0.006 0.000 0.692 97 A CB 1.233 20.229 19.000 -0.006 0.000 1.291 97 A HN 0.924 nan 8.150 nan 0.000 0.407 98 N N -0.261 118.434 118.700 -0.009 0.000 2.361 98 N HA 0.702 5.443 4.740 0.000 0.000 0.302 98 N C -1.320 174.180 175.510 -0.018 0.000 1.074 98 N CA -0.394 52.648 53.050 -0.013 0.000 0.850 98 N CB 2.014 40.495 38.487 -0.010 0.000 1.228 98 N HN 0.530 nan 8.380 nan 0.000 0.491 99 I N 1.633 122.186 120.570 -0.028 0.000 2.439 99 I HA 0.188 4.358 4.170 0.000 0.000 0.285 99 I C -0.664 175.410 176.117 -0.072 0.000 1.021 99 I CA -0.683 60.592 61.300 -0.041 0.000 1.091 99 I CB 1.648 39.626 38.000 -0.037 0.000 1.242 99 I HN 0.289 nan 8.210 nan 0.000 0.439 100 Q N 6.555 126.295 119.800 -0.100 0.000 2.303 100 Q HA 0.556 4.896 4.340 0.000 0.000 0.257 100 Q C -0.744 175.024 176.000 -0.388 0.000 0.941 100 Q CA -0.471 55.214 55.803 -0.197 0.000 0.931 100 Q CB 2.525 31.175 28.738 -0.146 0.000 1.215 100 Q HN 0.582 nan 8.270 nan 0.000 0.437 101 L N 2.591 123.582 121.223 -0.386 0.000 2.387 101 L HA 0.536 4.876 4.340 0.000 0.000 0.266 101 L C 0.208 176.728 176.870 -0.584 0.000 1.059 101 L CA -0.735 53.872 54.840 -0.388 0.000 0.801 101 L CB 0.960 42.923 42.059 -0.160 0.000 1.223 101 L HN 0.560 nan 8.230 nan 0.000 0.456 102 H N 0.000 119.070 119.070 0.000 0.000 2.539 102 H HA 0.000 4.556 4.556 0.001 0.000 0.296 102 H CA 0.000 56.048 56.048 0.000 0.000 1.023 102 H CB 0.000 29.762 29.762 0.000 0.000 1.292 102 H HN 0.000 nan 8.280 nan 0.000 0.496