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 2xfz_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 0.000 176.587 176.600 -0.022 0.000 0.000 19 K CA 0.000 56.277 56.287 -0.016 0.000 0.000 19 K CB 0.000 32.489 32.500 -0.018 0.000 0.000 20 A N 2.443 125.248 122.820 -0.026 0.000 2.553 20 A HA 0.185 4.505 4.320 0.000 0.000 0.258 20 A C -0.503 177.052 177.584 -0.049 0.000 1.069 20 A CA 0.570 52.587 52.037 -0.034 0.000 0.767 20 A CB -0.364 18.614 19.000 -0.037 0.000 0.997 20 A HN 0.308 nan 8.150 nan 0.000 0.512 21 K N 3.155 123.530 120.400 -0.043 0.000 2.258 21 K HA 0.200 4.520 4.320 0.000 0.000 0.284 21 K C 1.325 177.874 176.600 -0.085 0.000 1.051 21 K CA -0.274 55.980 56.287 -0.054 0.000 0.923 21 K CB 1.393 33.877 32.500 -0.026 0.000 1.046 21 K HN 0.452 nan 8.250 nan 0.000 0.474 22 V N 3.669 123.483 119.914 -0.166 0.000 2.282 22 V HA -0.316 3.804 4.120 0.000 0.000 0.249 22 V C 2.477 178.477 176.094 -0.156 0.000 1.057 22 V CA 1.982 64.104 62.300 -0.297 0.000 1.032 22 V CB -0.504 30.899 31.823 -0.701 0.000 0.645 22 V HN 0.822 nan 8.190 nan 0.000 0.447 23 K N 0.418 120.796 120.400 -0.038 0.000 2.113 23 K HA -0.254 4.066 4.320 0.000 0.000 0.208 23 K C 2.110 178.783 176.600 0.123 0.000 1.047 23 K CA 1.700 58.072 56.287 0.143 0.000 0.928 23 K CB -0.353 32.221 32.500 0.123 0.000 0.716 23 K HN 0.449 nan 8.250 nan 0.000 0.446 24 A N 0.948 123.796 122.820 0.045 0.000 1.829 24 A HA -0.160 4.160 4.320 0.000 0.000 0.216 24 A C 2.010 179.625 177.584 0.053 0.000 1.207 24 A CA 2.461 54.519 52.037 0.034 0.000 0.622 24 A CB -1.454 17.550 19.000 0.007 0.000 0.846 24 A HN 0.486 nan 8.150 nan 0.000 0.447 25 T N 0.114 114.686 114.554 0.030 0.000 3.045 25 T HA 0.011 4.361 4.350 0.000 0.000 0.269 25 T C 0.246 174.998 174.700 0.087 0.000 1.189 25 T CA 1.004 63.125 62.100 0.035 0.000 1.090 25 T CB -0.918 67.948 68.868 -0.004 0.000 0.792 25 T HN 0.297 nan 8.240 nan 0.000 0.607 26 L N -0.997 120.325 121.223 0.164 0.000 2.434 26 L HA 0.605 4.945 4.340 0.000 0.000 0.260 26 L C 1.089 178.082 176.870 0.205 0.000 0.983 26 L CA -1.227 53.772 54.840 0.265 0.000 0.820 26 L CB 1.903 44.259 42.059 0.495 0.000 1.361 26 L HN 0.101 nan 8.230 nan 0.000 0.410 27 G N 0.483 109.373 108.800 0.151 0.000 2.935 27 G HA2 0.128 4.088 3.960 0.000 0.000 0.157 27 G HA3 0.128 4.088 3.960 0.000 0.000 0.157 27 G C -0.217 174.602 174.900 -0.136 0.000 1.712 27 G CA -0.295 44.816 45.100 0.018 0.000 1.071 27 G HN 0.631 nan 8.290 nan 0.000 0.539 28 E N 0.914 121.045 120.200 -0.115 0.000 2.001 28 E HA 0.331 4.681 4.350 0.000 0.000 0.279 28 E C -1.134 175.403 176.600 -0.105 0.000 1.045 28 E CA -0.170 56.104 56.400 -0.209 0.000 0.833 28 E CB 0.555 30.187 29.700 -0.113 0.000 1.077 28 E HN 0.289 nan 8.360 nan 0.000 0.397 29 F N -0.230 119.728 119.950 0.013 0.000 2.538 29 F HA 0.401 4.928 4.527 0.000 0.000 0.325 29 F C -0.064 175.729 175.800 -0.011 0.000 1.066 29 F CA -2.118 55.883 58.000 0.003 0.000 0.946 29 F CB 0.729 39.740 39.000 0.018 0.000 1.199 29 F HN 0.016 nan 8.300 nan 0.000 0.473 30 D N 3.500 124.053 120.400 0.255 0.000 2.483 30 D HA 0.152 4.792 4.640 0.000 0.000 0.220 30 D C 1.245 177.639 176.300 0.156 0.000 1.173 30 D CA -0.369 53.714 54.000 0.139 0.000 0.964 30 D CB 0.256 41.080 40.800 0.041 0.000 1.046 30 D HN 0.718 nan 8.370 nan 0.000 0.517 31 L N 0.987 122.357 121.223 0.246 0.000 2.556 31 L HA -0.009 4.331 4.340 0.000 0.000 0.230 31 L C 1.031 177.907 176.870 0.010 0.000 1.163 31 L CA 0.854 55.770 54.840 0.126 0.000 0.819 31 L CB -0.344 41.826 42.059 0.185 0.000 0.939 31 L HN 0.155 nan 8.230 nan 0.000 0.452 32 R N 0.624 121.136 120.500 0.020 0.000 2.694 32 R HA 0.165 4.505 4.340 0.000 0.000 0.334 32 R C -0.324 175.953 176.300 -0.040 0.000 1.143 32 R CA -0.154 55.954 56.100 0.014 0.000 1.073 32 R CB 0.010 30.329 30.300 0.031 0.000 1.366 32 R HN 0.211 nan 8.270 nan 0.000 0.577 33 D N 1.019 121.363 120.400 -0.093 0.000 2.485 33 D HA -0.018 4.622 4.640 0.000 0.000 0.229 33 D C 0.137 176.317 176.300 -0.199 0.000 1.101 33 D CA -0.830 53.036 54.000 -0.223 0.000 0.906 33 D CB 0.379 41.086 40.800 -0.155 0.000 1.019 33 D HN 0.261 nan 8.370 nan 0.000 0.516 34 Y N 1.922 122.190 120.300 -0.054 0.000 2.685 34 Y HA 0.329 4.879 4.550 0.000 0.000 0.365 34 Y C 1.202 177.066 175.900 -0.060 0.000 1.113 34 Y CA -0.364 57.697 58.100 -0.065 0.000 1.470 34 Y CB -0.140 38.289 38.460 -0.052 0.000 1.361 34 Y HN 0.263 nan 8.280 nan 0.000 0.490 35 R N -0.152 120.300 120.500 -0.079 0.000 2.636 35 R HA 0.175 4.515 4.340 0.000 0.000 0.259 35 R C -0.399 175.866 176.300 -0.059 0.000 0.970 35 R CA -0.134 55.942 56.100 -0.041 0.000 1.107 35 R CB 0.247 30.486 30.300 -0.101 0.000 1.687 35 R HN 0.398 nan 8.270 nan 0.000 0.527 36 N N 1.666 120.314 118.700 -0.087 0.000 2.671 36 N HA 0.011 4.751 4.740 0.000 0.000 0.274 36 N C 1.062 176.531 175.510 -0.068 0.000 1.188 36 N CA -0.466 52.540 53.050 -0.075 0.000 1.065 36 N CB 1.048 39.482 38.487 -0.087 0.000 1.415 36 N HN -0.076 nan 8.380 nan 0.000 0.511 37 V N 1.965 121.851 119.914 -0.047 0.000 2.265 37 V HA -0.364 3.756 4.120 0.000 0.000 0.247 37 V C 2.258 178.329 176.094 -0.038 0.000 1.024 37 V CA 1.907 64.183 62.300 -0.040 0.000 1.038 37 V CB -0.462 31.345 31.823 -0.028 0.000 0.675 37 V HN 0.566 nan 8.190 nan 0.000 0.485 38 E N -0.379 119.806 120.200 -0.024 0.000 2.114 38 E HA -0.203 4.147 4.350 0.000 0.000 0.199 38 E C 1.909 178.503 176.600 -0.009 0.000 1.008 38 E CA 1.813 58.206 56.400 -0.010 0.000 0.810 38 E CB -0.623 29.073 29.700 -0.006 0.000 0.739 38 E HN 0.435 nan 8.360 nan 0.000 0.456 39 V N 0.229 120.115 119.914 -0.046 0.000 2.250 39 V HA -0.318 3.802 4.120 0.000 0.000 0.250 39 V C 2.370 178.401 176.094 -0.104 0.000 1.060 39 V CA 2.223 64.460 62.300 -0.106 0.000 1.030 39 V CB -0.576 31.145 31.823 -0.171 0.000 0.643 39 V HN 0.270 nan 8.190 nan 0.000 0.445 40 L N -0.822 120.311 121.223 -0.149 0.000 2.202 40 L HA 0.006 4.346 4.340 0.000 0.000 0.205 40 L C 2.440 179.322 176.870 0.021 0.000 1.083 40 L CA 1.084 55.790 54.840 -0.224 0.000 0.790 40 L CB -0.599 41.315 42.059 -0.241 0.000 0.942 40 L HN 0.199 nan 8.230 nan 0.000 0.452 41 K N 0.970 121.378 120.400 0.014 0.000 2.366 41 K HA -0.163 4.157 4.320 0.000 0.000 0.202 41 K C 1.289 177.943 176.600 0.091 0.000 1.045 41 K CA 1.202 57.511 56.287 0.035 0.000 0.934 41 K CB 0.058 32.560 32.500 0.004 0.000 0.746 41 K HN 0.192 nan 8.250 nan 0.000 0.470 42 R N -0.451 120.157 120.500 0.179 0.000 2.893 42 R HA 0.099 4.439 4.340 0.000 0.000 0.317 42 R C -0.351 175.993 176.300 0.074 0.000 1.239 42 R CA -0.195 55.969 56.100 0.106 0.000 1.128 42 R CB 0.290 30.598 30.300 0.014 0.000 1.377 42 R HN 0.124 nan 8.270 nan 0.000 0.583 43 F N -1.244 118.673 119.950 -0.055 0.000 2.925 43 F HA 0.187 4.714 4.527 0.000 0.000 0.355 43 F C -0.003 175.782 175.800 -0.024 0.000 1.073 43 F CA -0.441 57.535 58.000 -0.040 0.000 1.127 43 F CB 0.682 39.652 39.000 -0.050 0.000 1.123 43 F HN -0.094 nan 8.300 nan 0.000 0.551 44 L N 1.536 122.847 121.223 0.146 0.000 2.399 44 L HA 0.267 4.607 4.340 0.000 0.000 0.257 44 L C 1.390 178.288 176.870 0.046 0.000 1.236 44 L CA -0.364 54.525 54.840 0.081 0.000 1.144 44 L CB -1.145 40.947 42.059 0.054 0.000 1.379 44 L HN 0.261 nan 8.230 nan 0.000 0.414 45 S N 0.985 116.708 115.700 0.038 0.000 4.099 45 S HA -0.373 4.097 4.470 0.000 0.000 0.538 45 S C 1.042 175.649 174.600 0.013 0.000 0.971 45 S CA 1.726 59.938 58.200 0.019 0.000 3.426 45 S CB -0.289 62.926 63.200 0.024 0.000 2.317 45 S HN 0.602 nan 8.310 nan 0.000 0.542 46 E N 1.019 121.227 120.200 0.014 0.000 2.715 46 E HA 0.216 4.566 4.350 0.000 0.000 0.224 46 E C 0.819 177.429 176.600 0.016 0.000 0.962 46 E CA 0.799 57.205 56.400 0.011 0.000 1.145 46 E CB 1.154 30.858 29.700 0.006 0.000 1.083 46 E HN 0.909 nan 8.360 nan 0.000 0.506 47 T N -3.935 110.633 114.554 0.023 0.000 3.328 47 T HA 0.395 4.745 4.350 0.000 0.000 0.305 47 T C 1.245 175.969 174.700 0.040 0.000 0.939 47 T CA 0.419 62.537 62.100 0.029 0.000 0.950 47 T CB 0.877 69.762 68.868 0.028 0.000 1.182 47 T HN 0.124 nan 8.240 nan 0.000 0.545 48 G N 2.174 110.997 108.800 0.039 0.000 2.234 48 G HA2 -0.237 3.723 3.960 0.000 0.000 0.235 48 G HA3 -0.237 3.723 3.960 0.000 0.000 0.235 48 G C 0.027 174.962 174.900 0.058 0.000 0.997 48 G CA -0.262 44.866 45.100 0.047 0.000 0.623 48 G HN 0.648 nan 8.290 nan 0.000 0.514 49 K N 1.626 122.059 120.400 0.055 0.000 2.402 49 K HA 0.184 4.504 4.320 0.000 0.000 0.279 49 K C 0.699 177.335 176.600 0.061 0.000 1.082 49 K CA -0.247 56.074 56.287 0.056 0.000 1.080 49 K CB 0.529 33.055 32.500 0.044 0.000 0.899 49 K HN 0.185 nan 8.250 nan 0.000 0.469 50 I N 5.394 126.004 120.570 0.067 0.000 2.818 50 I HA -0.110 4.060 4.170 0.000 0.000 0.285 50 I C 0.888 177.053 176.117 0.080 0.000 1.160 50 I CA 0.426 61.772 61.300 0.077 0.000 1.370 50 I CB -1.155 36.883 38.000 0.062 0.000 1.440 50 I HN 0.452 nan 8.210 nan 0.000 0.555 51 L N 9.003 130.285 121.223 0.097 0.000 2.483 51 L HA 0.131 4.471 4.340 0.000 0.000 0.275 51 L C -1.524 175.396 176.870 0.082 0.000 1.220 51 L CA -1.147 53.739 54.840 0.077 0.000 0.833 51 L CB -0.059 42.035 42.059 0.058 0.000 1.102 51 L HN 0.428 nan 8.230 nan 0.000 0.490 52 P HA 0.148 nan 4.420 nan 0.000 0.276 52 P C -0.230 177.102 177.300 0.053 0.000 1.252 52 P CA -0.457 62.673 63.100 0.051 0.000 0.802 52 P CB 0.678 32.398 31.700 0.034 0.000 1.035 53 R N 0.572 121.104 120.500 0.053 0.000 2.120 53 R HA -0.084 4.256 4.340 0.000 0.000 0.234 53 R C 2.188 178.507 176.300 0.032 0.000 1.123 53 R CA 1.328 57.459 56.100 0.053 0.000 0.975 53 R CB -0.494 29.836 30.300 0.049 0.000 0.866 53 R HN 0.478 nan 8.270 nan 0.000 0.446 54 R N 0.330 120.844 120.500 0.023 0.000 2.397 54 R HA -0.020 4.320 4.340 0.000 0.000 0.213 54 R C 1.166 177.467 176.300 0.003 0.000 1.102 54 R CA 0.715 56.823 56.100 0.013 0.000 1.040 54 R CB 0.059 30.366 30.300 0.012 0.000 0.844 54 R HN 0.126 nan 8.270 nan 0.000 0.478 55 R N -1.390 119.109 120.500 -0.001 0.000 2.532 55 R HA 0.046 4.386 4.340 0.000 0.000 0.312 55 R C 1.292 177.558 176.300 -0.057 0.000 0.923 55 R CA 0.896 56.982 56.100 -0.025 0.000 1.115 55 R CB 0.879 31.167 30.300 -0.021 0.000 1.703 55 R HN 0.285 nan 8.270 nan 0.000 0.498 56 T N -3.793 110.741 114.554 -0.033 0.000 3.056 56 T HA 0.203 4.553 4.350 0.000 0.000 0.241 56 T C 1.322 176.015 174.700 -0.012 0.000 1.006 56 T CA 1.017 63.073 62.100 -0.074 0.000 1.115 56 T CB 0.699 69.598 68.868 0.051 0.000 0.939 56 T HN 0.223 nan 8.240 nan 0.000 0.462 57 G N 1.403 110.222 108.800 0.032 0.000 2.131 57 G HA2 -0.111 3.849 3.960 0.000 0.000 0.223 57 G HA3 -0.111 3.849 3.960 0.000 0.000 0.223 57 G C -0.272 174.673 174.900 0.075 0.000 0.990 57 G CA 0.086 45.211 45.100 0.042 0.000 0.671 57 G HN 0.599 nan 8.290 nan 0.000 0.521 58 L N 1.042 122.329 121.223 0.108 0.000 2.448 58 L HA 0.796 5.136 4.340 0.000 0.000 0.258 58 L C 1.415 178.333 176.870 0.079 0.000 1.104 58 L CA 0.290 55.201 54.840 0.118 0.000 0.800 58 L CB 1.192 43.354 42.059 0.170 0.000 1.241 58 L HN 0.462 nan 8.230 nan 0.000 0.472 59 S N -0.396 115.344 115.700 0.067 0.000 2.566 59 S HA 0.656 5.126 4.470 0.000 0.000 0.277 59 S C 1.026 175.653 174.600 0.046 0.000 1.150 59 S CA -0.035 58.193 58.200 0.048 0.000 1.032 59 S CB 0.371 63.593 63.200 0.036 0.000 1.157 59 S HN 0.651 nan 8.310 nan 0.000 0.507 60 A N 1.289 124.130 122.820 0.035 0.000 1.823 60 A HA -0.034 4.286 4.320 0.000 0.000 0.214 60 A C 2.072 179.676 177.584 0.034 0.000 1.227 60 A CA 1.870 53.926 52.037 0.032 0.000 0.616 60 A CB -1.540 17.474 19.000 0.024 0.000 0.874 60 A HN 0.924 nan 8.150 nan 0.000 0.455 61 K N -0.116 120.301 120.400 0.029 0.000 2.304 61 K HA -0.237 4.083 4.320 0.000 0.000 0.204 61 K C 1.776 178.398 176.600 0.036 0.000 1.044 61 K CA 1.921 58.225 56.287 0.028 0.000 0.932 61 K CB -0.130 32.384 32.500 0.023 0.000 0.735 61 K HN 0.730 nan 8.250 nan 0.000 0.468 62 E N -0.339 119.889 120.200 0.047 0.000 2.022 62 E HA -0.177 4.173 4.350 0.000 0.000 0.190 62 E C 2.008 178.648 176.600 0.066 0.000 0.973 62 E CA 0.586 57.025 56.400 0.065 0.000 0.816 62 E CB -0.206 29.547 29.700 0.088 0.000 0.781 62 E HN 0.168 nan 8.360 nan 0.000 0.456 63 Q N 1.652 121.497 119.800 0.075 0.000 2.242 63 Q HA -0.229 4.111 4.340 0.000 0.000 0.211 63 Q C 1.891 177.918 176.000 0.045 0.000 0.992 63 Q CA 1.698 57.545 55.803 0.074 0.000 0.889 63 Q CB -0.040 28.742 28.738 0.073 0.000 0.913 63 Q HN 0.115 nan 8.270 nan 0.000 0.422 64 R N -0.418 120.104 120.500 0.037 0.000 2.089 64 R HA -0.047 4.293 4.340 0.000 0.000 0.222 64 R C 2.387 178.698 176.300 0.018 0.000 1.151 64 R CA 1.559 57.674 56.100 0.026 0.000 0.908 64 R CB -0.875 29.440 30.300 0.025 0.000 0.813 64 R HN 0.332 nan 8.270 nan 0.000 0.440 65 I N 1.721 122.304 120.570 0.021 0.000 2.462 65 I HA -0.303 3.867 4.170 0.000 0.000 0.259 65 I C 2.404 178.521 176.117 0.001 0.000 1.156 65 I CA 0.725 62.035 61.300 0.017 0.000 1.417 65 I CB -0.280 37.735 38.000 0.025 0.000 1.088 65 I HN 0.212 nan 8.210 nan 0.000 0.442 66 L N 1.055 122.272 121.223 -0.010 0.000 1.982 66 L HA -0.082 4.258 4.340 0.000 0.000 0.206 66 L C 2.646 179.468 176.870 -0.080 0.000 1.078 66 L CA 2.261 57.057 54.840 -0.073 0.000 0.749 66 L CB -1.062 40.953 42.059 -0.073 0.000 0.894 66 L HN 0.136 nan 8.230 nan 0.000 0.436 67 A N -0.175 122.623 122.820 -0.038 0.000 1.869 67 A HA -0.348 3.972 4.320 0.000 0.000 0.218 67 A C 2.372 179.947 177.584 -0.016 0.000 1.203 67 A CA 2.529 54.554 52.037 -0.021 0.000 0.638 67 A CB -0.959 18.047 19.000 0.009 0.000 0.831 67 A HN 0.529 nan 8.150 nan 0.000 0.450 68 K N -0.877 119.521 120.400 -0.004 0.000 2.071 68 K HA -0.187 4.133 4.320 0.000 0.000 0.217 68 K C 1.995 178.594 176.600 -0.001 0.000 1.054 68 K CA 2.658 58.947 56.287 0.002 0.000 0.937 68 K CB -0.928 31.577 32.500 0.009 0.000 0.719 68 K HN 0.505 nan 8.250 nan 0.000 0.454 69 T N 0.624 115.177 114.554 -0.002 0.000 2.857 69 T HA 0.013 4.363 4.350 0.000 0.000 0.266 69 T C 1.814 176.505 174.700 -0.015 0.000 1.048 69 T CA 1.352 63.463 62.100 0.018 0.000 1.139 69 T CB -0.199 68.681 68.868 0.020 0.000 0.874 69 T HN 0.170 nan 8.240 nan 0.000 0.455 70 I N 0.978 121.509 120.570 -0.065 0.000 2.208 70 I HA -0.240 3.930 4.170 0.000 0.000 0.245 70 I C 2.520 178.605 176.117 -0.054 0.000 1.097 70 I CA 1.459 62.707 61.300 -0.086 0.000 1.363 70 I CB -0.362 37.581 38.000 -0.095 0.000 1.051 70 I HN 0.216 nan 8.210 nan 0.000 0.413 71 K N 0.663 121.049 120.400 -0.024 0.000 2.002 71 K HA -0.166 4.154 4.320 0.000 0.000 0.209 71 K C 2.259 178.842 176.600 -0.027 0.000 1.048 71 K CA 1.391 57.677 56.287 -0.001 0.000 0.930 71 K CB -0.250 32.268 32.500 0.030 0.000 0.714 71 K HN 0.211 nan 8.250 nan 0.000 0.438 72 R N 0.402 120.880 120.500 -0.036 0.000 2.134 72 R HA -0.228 4.112 4.340 0.000 0.000 0.248 72 R C 2.381 178.632 176.300 -0.081 0.000 1.143 72 R CA 1.770 57.821 56.100 -0.083 0.000 0.957 72 R CB -0.595 29.629 30.300 -0.126 0.000 0.867 72 R HN 0.268 nan 8.270 nan 0.000 0.441 73 A N 1.203 123.999 122.820 -0.041 0.000 2.019 73 A HA -0.174 4.146 4.320 0.000 0.000 0.219 73 A C 2.024 179.528 177.584 -0.134 0.000 1.164 73 A CA 1.274 53.285 52.037 -0.044 0.000 0.644 73 A CB -0.364 18.618 19.000 -0.030 0.000 0.805 73 A HN 0.308 nan 8.150 nan 0.000 0.449 74 R N -0.339 120.040 120.500 -0.202 0.000 2.092 74 R HA 0.030 4.370 4.340 0.000 0.000 0.231 74 R C 1.802 177.848 176.300 -0.424 0.000 1.119 74 R CA 1.416 57.243 56.100 -0.455 0.000 0.970 74 R CB -0.533 29.410 30.300 -0.594 0.000 0.864 74 R HN 0.523 nan 8.270 nan 0.000 0.440 75 I N 1.081 121.556 120.570 -0.157 0.000 2.454 75 I HA -0.182 3.988 4.170 0.000 0.000 0.254 75 I C 1.166 177.256 176.117 -0.046 0.000 1.156 75 I CA 0.810 62.095 61.300 -0.024 0.000 1.433 75 I CB -0.036 37.968 38.000 0.008 0.000 1.082 75 I HN 0.117 nan 8.210 nan 0.000 0.432 76 L N 1.086 122.263 121.223 -0.077 0.000 2.805 76 L HA 0.217 4.557 4.340 0.000 0.000 0.237 76 L C 1.629 178.466 176.870 -0.055 0.000 1.252 76 L CA 0.607 55.418 54.840 -0.049 0.000 1.064 76 L CB -1.211 40.831 42.059 -0.028 0.000 1.361 76 L HN 0.435 nan 8.230 nan 0.000 0.474 77 G N -0.071 108.678 108.800 -0.084 0.000 2.216 77 G HA2 -0.375 3.585 3.960 0.000 0.000 0.269 77 G HA3 -0.375 3.585 3.960 0.000 0.000 0.269 77 G C 1.264 176.112 174.900 -0.086 0.000 0.981 77 G CA 1.137 46.190 45.100 -0.079 0.000 0.658 77 G HN 0.441 nan 8.290 nan 0.000 0.539 78 L N -0.677 120.493 121.223 -0.088 0.000 1.982 78 L HA 0.224 4.564 4.340 0.000 0.000 0.206 78 L C 1.840 178.649 176.870 -0.101 0.000 1.078 78 L CA 0.847 55.645 54.840 -0.071 0.000 0.749 78 L CB -0.423 41.607 42.059 -0.048 0.000 0.894 78 L HN 0.171 nan 8.230 nan 0.000 0.436 79 L N 1.283 122.418 121.223 -0.146 0.000 2.326 79 L HA 0.245 4.585 4.340 0.000 0.000 0.278 79 L C -1.878 174.828 176.870 -0.272 0.000 1.092 79 L CA -1.925 52.814 54.840 -0.169 0.000 0.810 79 L CB 0.931 42.893 42.059 -0.162 0.000 1.153 79 L HN -0.035 nan 8.230 nan 0.000 0.439 80 P HA 0.029 nan 4.420 nan 0.000 0.275 80 P C 0.024 177.179 177.300 -0.240 0.000 1.270 80 P CA 0.090 63.084 63.100 -0.177 0.000 0.791 80 P CB 0.792 32.462 31.700 -0.050 0.000 1.089 81 F N -2.082 117.870 119.950 0.003 0.000 2.740 81 F HA 0.201 4.728 4.527 0.000 0.000 0.304 81 F C 0.934 176.737 175.800 0.004 0.000 1.098 81 F CA 0.342 58.343 58.000 0.002 0.000 1.258 81 F CB 1.023 40.023 39.000 -0.000 0.000 1.061 81 F HN 0.321 nan 8.300 nan 0.000 0.598 82 T N 0.202 114.864 114.554 0.181 0.000 3.233 82 T HA 0.047 4.397 4.350 0.000 0.000 0.400 82 T C -1.099 173.646 174.700 0.076 0.000 1.740 82 T CA -0.445 61.719 62.100 0.106 0.000 1.060 82 T CB 0.540 69.465 68.868 0.095 0.000 1.720 82 T HN 0.265 nan 8.240 nan 0.000 0.485 83 E N 2.564 122.794 120.200 0.050 0.000 2.744 83 E HA 0.182 4.532 4.350 0.000 0.000 0.210 83 E C -0.581 176.035 176.600 0.026 0.000 0.950 83 E CA -0.511 55.911 56.400 0.037 0.000 1.282 83 E CB 0.154 29.873 29.700 0.030 0.000 1.123 83 E HN 0.691 nan 8.360 nan 0.000 0.544 84 K N 1.306 121.722 120.400 0.026 0.000 6.244 84 K HA -0.190 4.130 4.320 0.000 0.000 0.672 84 K C 0.100 176.710 176.600 0.016 0.000 1.917 84 K CA 0.145 56.444 56.287 0.019 0.000 1.561 84 K CB -0.842 31.668 32.500 0.017 0.000 1.816 84 K HN 0.370 nan 8.250 nan 0.000 0.310 85 L N 2.706 123.938 121.223 0.014 0.000 2.516 85 L HA -0.046 4.294 4.340 0.000 0.000 0.288 85 L C 0.491 177.366 176.870 0.009 0.000 1.246 85 L CA 0.288 55.135 54.840 0.010 0.000 0.844 85 L CB 0.618 42.682 42.059 0.009 0.000 1.106 85 L HN 0.352 nan 8.230 nan 0.000 0.509 86 V N 4.315 124.233 119.914 0.007 0.000 3.336 86 V HA 0.392 4.512 4.120 0.000 0.000 0.304 86 V C 0.427 176.524 176.094 0.005 0.000 1.073 86 V CA -0.521 61.782 62.300 0.006 0.000 1.074 86 V CB 0.730 32.556 31.823 0.005 0.000 1.161 86 V HN 0.932 nan 8.190 nan 0.000 0.460 87 R N 1.461 121.964 120.500 0.004 0.000 1.602 87 R HA -0.148 4.192 4.340 0.000 0.000 0.389 87 R C -0.789 175.513 176.300 0.003 0.000 1.286 87 R CA 0.548 56.650 56.100 0.003 0.000 1.170 87 R CB -0.388 29.913 30.300 0.002 0.000 3.387 87 R HN 0.854 nan 8.270 nan 0.000 0.484 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 56.289 56.287 0.003 0.000 0.838 88 K CB 0.000 32.502 32.500 0.004 0.000 1.064 88 K HN 0.000 nan 8.250 nan 0.000 0.543