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 3f1e_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 0.000 176.609 176.600 0.015 0.000 0.000 19 K CA 0.000 56.295 56.287 0.013 0.000 0.000 19 K CB 0.000 32.508 32.500 0.013 0.000 0.000 20 A N 1.798 124.630 122.820 0.020 0.000 2.538 20 A HA 0.502 4.822 4.320 -0.000 0.000 0.293 20 A C -1.643 175.962 177.584 0.035 0.000 1.065 20 A CA -0.777 51.274 52.037 0.022 0.000 0.936 20 A CB 0.867 19.875 19.000 0.013 0.000 1.481 20 A HN 0.055 nan 8.150 nan 0.000 0.394 21 K N 1.910 122.337 120.400 0.046 0.000 2.416 21 K HA 0.184 4.504 4.320 -0.000 0.000 0.283 21 K C 1.375 178.030 176.600 0.092 0.000 1.037 21 K CA -0.170 56.159 56.287 0.070 0.000 0.995 21 K CB 1.167 33.708 32.500 0.069 0.000 0.938 21 K HN 0.472 nan 8.250 nan 0.000 0.475 22 V N 3.337 123.332 119.914 0.134 0.000 2.759 22 V HA -0.211 3.909 4.120 -0.000 0.000 0.256 22 V C 2.334 178.574 176.094 0.244 0.000 1.080 22 V CA 1.545 63.935 62.300 0.150 0.000 1.101 22 V CB -0.495 31.460 31.823 0.220 0.000 0.698 22 V HN 0.739 nan 8.190 nan 0.000 0.477 23 K N 0.770 121.345 120.400 0.291 0.000 2.103 23 K HA -0.093 4.227 4.320 -0.000 0.000 0.204 23 K C 2.159 178.892 176.600 0.221 0.000 1.052 23 K CA 1.360 57.841 56.287 0.323 0.000 0.945 23 K CB -0.239 32.401 32.500 0.233 0.000 0.722 23 K HN 0.435 nan 8.250 nan 0.000 0.443 24 A N 0.302 123.205 122.820 0.138 0.000 2.014 24 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 24 A C 1.977 179.604 177.584 0.072 0.000 1.163 24 A CA 1.685 53.778 52.037 0.094 0.000 0.652 24 A CB -0.605 18.433 19.000 0.064 0.000 0.808 24 A HN 0.376 nan 8.150 nan 0.000 0.449 25 T N 0.267 114.855 114.554 0.056 0.000 2.915 25 T HA 0.111 4.461 4.350 -0.000 0.000 0.269 25 T C 0.657 175.358 174.700 0.001 0.000 1.071 25 T CA 0.805 62.912 62.100 0.010 0.000 1.132 25 T CB -0.346 68.503 68.868 -0.031 0.000 0.878 25 T HN 0.329 nan 8.240 nan 0.000 0.479 26 L N -0.368 120.874 121.223 0.031 0.000 2.332 26 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 26 L C 1.229 178.189 176.870 0.150 0.000 1.016 26 L CA -1.256 53.602 54.840 0.031 0.000 0.809 26 L CB 0.877 42.871 42.059 -0.107 0.000 1.280 26 L HN 0.056 nan 8.230 nan 0.000 0.447 27 G N -0.625 108.271 108.800 0.160 0.000 2.582 27 G HA2 0.197 4.157 3.960 -0.000 0.000 0.232 27 G HA3 0.197 4.157 3.960 -0.000 0.000 0.232 27 G C -0.572 174.499 174.900 0.286 0.000 1.458 27 G CA -0.432 44.773 45.100 0.173 0.000 1.062 27 G HN 0.638 nan 8.290 nan 0.000 0.566 28 E N -0.693 119.604 120.200 0.161 0.000 2.398 28 E HA 0.424 4.774 4.350 -0.000 0.000 0.263 28 E C -0.847 175.882 176.600 0.215 0.000 1.046 28 E CA -0.094 56.356 56.400 0.083 0.000 0.908 28 E CB 0.286 29.997 29.700 0.018 0.000 0.963 28 E HN 0.349 nan 8.360 nan 0.000 0.431 29 F N 0.766 120.734 119.950 0.031 0.000 2.725 29 F HA 0.270 4.797 4.527 -0.000 0.000 0.309 29 F C -1.423 174.398 175.800 0.034 0.000 1.132 29 F CA -1.475 56.546 58.000 0.034 0.000 0.957 29 F CB 0.740 39.773 39.000 0.054 0.000 1.286 29 F HN 0.194 nan 8.300 nan 0.000 0.440 30 D N 2.932 123.451 120.400 0.198 0.000 2.325 30 D HA 0.271 4.911 4.640 -0.000 0.000 0.251 30 D C 0.363 176.807 176.300 0.240 0.000 1.196 30 D CA -0.383 53.679 54.000 0.103 0.000 0.866 30 D CB 1.211 42.054 40.800 0.072 0.000 1.101 30 D HN 0.816 nan 8.370 nan 0.000 0.476 31 L N 1.707 123.011 121.223 0.135 0.000 2.888 31 L HA 0.491 4.831 4.340 -0.000 0.000 0.237 31 L C 0.659 177.602 176.870 0.121 0.000 1.288 31 L CA -0.333 54.634 54.840 0.212 0.000 1.110 31 L CB 0.143 42.290 42.059 0.147 0.000 1.441 31 L HN 0.239 nan 8.230 nan 0.000 0.474 32 R N -0.982 119.585 120.500 0.113 0.000 2.526 32 R HA 0.099 4.439 4.340 -0.000 0.000 0.346 32 R C -0.390 175.984 176.300 0.122 0.000 0.926 32 R CA -0.328 55.836 56.100 0.108 0.000 1.147 32 R CB 0.605 30.951 30.300 0.076 0.000 1.629 32 R HN 0.274 nan 8.270 nan 0.000 0.516 33 D N 1.165 121.612 120.400 0.077 0.000 2.359 33 D HA -0.052 4.588 4.640 -0.000 0.000 0.250 33 D C 0.310 176.601 176.300 -0.014 0.000 1.264 33 D CA -0.299 53.682 54.000 -0.033 0.000 0.911 33 D CB 0.345 41.126 40.800 -0.032 0.000 1.056 33 D HN 0.244 nan 8.370 nan 0.000 0.499 34 Y N 2.175 122.497 120.300 0.036 0.000 2.550 34 Y HA 0.303 4.853 4.550 -0.000 0.000 0.351 34 Y C 1.036 176.947 175.900 0.018 0.000 1.160 34 Y CA -0.268 57.847 58.100 0.025 0.000 1.337 34 Y CB -0.032 38.438 38.460 0.016 0.000 1.196 34 Y HN 0.242 nan 8.280 nan 0.000 0.498 35 R N -0.169 120.261 120.500 -0.117 0.000 2.663 35 R HA 0.021 4.361 4.340 -0.000 0.000 0.199 35 R C 0.310 176.578 176.300 -0.053 0.000 0.870 35 R CA 0.299 56.341 56.100 -0.098 0.000 1.040 35 R CB -0.211 29.960 30.300 -0.216 0.000 1.524 35 R HN 0.320 nan 8.270 nan 0.000 0.643 36 N N 3.902 122.570 118.700 -0.053 0.000 3.063 36 N HA -0.062 4.678 4.740 -0.000 0.000 0.327 36 N C 1.298 176.784 175.510 -0.039 0.000 1.225 36 N CA 0.391 53.418 53.050 -0.038 0.000 1.184 36 N CB -0.399 38.075 38.487 -0.023 0.000 1.438 36 N HN 0.087 nan 8.380 nan 0.000 0.555 37 V N -2.207 117.688 119.914 -0.033 0.000 2.311 37 V HA -0.384 3.736 4.120 -0.000 0.000 0.259 37 V C 2.036 178.085 176.094 -0.074 0.000 1.086 37 V CA 2.025 64.303 62.300 -0.038 0.000 1.078 37 V CB -0.790 31.016 31.823 -0.029 0.000 0.668 37 V HN 0.259 nan 8.190 nan 0.000 0.452 38 E N 0.588 120.738 120.200 -0.083 0.000 2.070 38 E HA -0.133 4.217 4.350 -0.000 0.000 0.197 38 E C 2.109 178.593 176.600 -0.194 0.000 1.004 38 E CA 1.774 58.103 56.400 -0.118 0.000 0.805 38 E CB -0.850 28.791 29.700 -0.097 0.000 0.744 38 E HN 0.627 nan 8.360 nan 0.000 0.451 39 V N 0.610 120.401 119.914 -0.204 0.000 2.216 39 V HA -0.273 3.847 4.120 -0.000 0.000 0.243 39 V C 2.453 178.312 176.094 -0.391 0.000 1.044 39 V CA 1.914 64.004 62.300 -0.350 0.000 0.995 39 V CB -0.853 30.799 31.823 -0.285 0.000 0.633 39 V HN 0.196 nan 8.190 nan 0.000 0.446 40 L N 0.380 121.522 121.223 -0.135 0.000 1.997 40 L HA -0.303 4.037 4.340 -0.000 0.000 0.216 40 L C 2.609 179.429 176.870 -0.084 0.000 1.074 40 L CA 2.490 57.342 54.840 0.020 0.000 0.763 40 L CB -0.945 41.152 42.059 0.063 0.000 0.890 40 L HN 0.381 nan 8.230 nan 0.000 0.434 41 K N 0.500 120.825 120.400 -0.125 0.000 2.228 41 K HA -0.270 4.050 4.320 -0.000 0.000 0.205 41 K C 2.301 178.792 176.600 -0.181 0.000 1.045 41 K CA 1.678 57.895 56.287 -0.118 0.000 0.931 41 K CB -0.106 32.331 32.500 -0.105 0.000 0.727 41 K HN 0.194 nan 8.250 nan 0.000 0.458 42 R N -0.377 119.904 120.500 -0.364 0.000 2.115 42 R HA -0.036 4.304 4.340 -0.000 0.000 0.230 42 R C 1.207 177.292 176.300 -0.359 0.000 1.111 42 R CA 1.203 57.044 56.100 -0.432 0.000 0.976 42 R CB -0.086 29.840 30.300 -0.624 0.000 0.870 42 R HN 0.201 nan 8.270 nan 0.000 0.445 43 F N -0.217 119.693 119.950 -0.066 0.000 2.725 43 F HA 0.032 4.559 4.527 -0.000 0.000 0.303 43 F C 1.205 176.986 175.800 -0.032 0.000 1.167 43 F CA -0.399 57.575 58.000 -0.042 0.000 1.403 43 F CB 0.336 39.316 39.000 -0.034 0.000 1.077 43 F HN 0.063 nan 8.300 nan 0.000 0.537 44 L N -0.165 121.097 121.223 0.065 0.000 2.515 44 L HA 0.195 4.535 4.340 -0.000 0.000 0.223 44 L C 0.846 177.731 176.870 0.026 0.000 1.079 44 L CA 0.372 55.236 54.840 0.040 0.000 0.857 44 L CB -0.309 41.752 42.059 0.003 0.000 1.050 44 L HN 0.201 nan 8.230 nan 0.000 0.476 45 S N 0.001 115.712 115.700 0.017 0.000 3.339 45 S HA -0.186 4.284 4.470 -0.000 0.000 0.856 45 S C 0.142 174.745 174.600 0.005 0.000 1.139 45 S CA 0.282 58.489 58.200 0.012 0.000 1.044 45 S CB -0.657 62.557 63.200 0.022 0.000 0.721 45 S HN 0.356 nan 8.310 nan 0.000 0.267 46 E N 2.929 123.129 120.200 0.001 0.000 2.860 46 E HA 0.164 4.514 4.350 -0.000 0.000 0.318 46 E C 1.132 177.737 176.600 0.007 0.000 1.481 46 E CA 0.804 57.205 56.400 0.000 0.000 1.613 46 E CB -0.838 28.860 29.700 -0.003 0.000 1.279 46 E HN 0.756 nan 8.360 nan 0.000 0.489 47 T N -3.713 110.849 114.554 0.012 0.000 3.177 47 T HA 0.232 4.582 4.350 -0.000 0.000 0.267 47 T C 1.266 175.981 174.700 0.025 0.000 0.858 47 T CA 0.015 62.126 62.100 0.019 0.000 0.846 47 T CB 0.979 69.858 68.868 0.020 0.000 1.256 47 T HN 0.288 nan 8.240 nan 0.000 0.601 48 G N 2.442 111.254 108.800 0.020 0.000 2.279 48 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.223 48 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.223 48 G C 0.058 174.967 174.900 0.016 0.000 1.015 48 G CA -0.308 44.803 45.100 0.019 0.000 0.621 48 G HN 0.482 nan 8.290 nan 0.000 0.506 49 K N 1.728 122.143 120.400 0.024 0.000 2.550 49 K HA 0.133 4.453 4.320 -0.000 0.000 0.280 49 K C 0.891 177.505 176.600 0.023 0.000 0.987 49 K CA -0.038 56.264 56.287 0.025 0.000 1.048 49 K CB 0.693 33.208 32.500 0.026 0.000 0.879 49 K HN 0.332 nan 8.250 nan 0.000 0.491 50 I N 4.322 124.903 120.570 0.018 0.000 2.576 50 I HA -0.053 4.117 4.170 -0.000 0.000 0.288 50 I C 1.057 177.192 176.117 0.030 0.000 1.126 50 I CA -0.094 61.220 61.300 0.022 0.000 1.362 50 I CB -0.985 37.019 38.000 0.007 0.000 1.419 50 I HN 0.388 nan 8.210 nan 0.000 0.533 51 L N 9.283 130.537 121.223 0.052 0.000 2.559 51 L HA 0.028 4.368 4.340 -0.000 0.000 0.282 51 L C -1.363 175.527 176.870 0.033 0.000 1.232 51 L CA -0.980 53.892 54.840 0.053 0.000 0.885 51 L CB -0.058 42.056 42.059 0.092 0.000 1.131 51 L HN 0.425 nan 8.230 nan 0.000 0.498 52 P HA -0.074 nan 4.420 nan 0.000 0.271 52 P C 0.094 177.399 177.300 0.007 0.000 1.233 52 P CA -0.204 62.904 63.100 0.013 0.000 0.795 52 P CB 0.583 32.292 31.700 0.016 0.000 0.936 53 R N 1.326 121.825 120.500 -0.003 0.000 2.070 53 R HA -0.109 4.231 4.340 -0.000 0.000 0.233 53 R C 1.401 177.703 176.300 0.002 0.000 1.137 53 R CA 1.524 57.618 56.100 -0.010 0.000 0.945 53 R CB -0.542 29.751 30.300 -0.012 0.000 0.845 53 R HN 0.262 nan 8.270 nan 0.000 0.430 54 R N 0.448 120.953 120.500 0.008 0.000 4.739 54 R HA 0.132 4.472 4.340 -0.000 0.000 0.203 54 R C 0.563 176.876 176.300 0.022 0.000 2.125 54 R CA 0.272 56.380 56.100 0.013 0.000 1.743 54 R CB 0.135 30.442 30.300 0.011 0.000 1.271 54 R HN 0.169 nan 8.270 nan 0.000 0.746 55 R N -2.545 117.973 120.500 0.031 0.000 2.834 55 R HA 0.005 4.345 4.340 -0.000 0.000 0.129 55 R C 1.447 177.792 176.300 0.074 0.000 0.870 55 R CA 1.290 57.418 56.100 0.047 0.000 1.989 55 R CB -0.121 30.207 30.300 0.047 0.000 1.647 55 R HN 0.395 nan 8.270 nan 0.000 0.512 56 T N -1.804 112.793 114.554 0.071 0.000 2.896 56 T HA 0.103 4.453 4.350 -0.000 0.000 0.263 56 T C 1.259 176.008 174.700 0.082 0.000 1.050 56 T CA 1.266 63.428 62.100 0.103 0.000 1.140 56 T CB -0.047 68.803 68.868 -0.030 0.000 0.877 56 T HN 0.404 nan 8.240 nan 0.000 0.457 57 G N 1.183 110.006 108.800 0.038 0.000 2.325 57 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.248 57 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.248 57 G C -0.478 174.428 174.900 0.011 0.000 1.108 57 G CA -0.172 44.948 45.100 0.034 0.000 0.881 57 G HN 0.546 nan 8.290 nan 0.000 0.494 58 L N 0.288 121.499 121.223 -0.020 0.000 2.332 58 L HA 0.868 5.208 4.340 -0.000 0.000 0.269 58 L C 1.034 177.885 176.870 -0.033 0.000 1.016 58 L CA -0.226 54.589 54.840 -0.042 0.000 0.809 58 L CB 1.659 43.662 42.059 -0.094 0.000 1.280 58 L HN 0.373 nan 8.230 nan 0.000 0.447 59 S N 0.279 115.957 115.700 -0.036 0.000 2.645 59 S HA 0.515 4.985 4.470 -0.000 0.000 0.266 59 S C 1.359 175.941 174.600 -0.031 0.000 1.258 59 S CA 0.133 58.316 58.200 -0.029 0.000 0.990 59 S CB 1.078 64.260 63.200 -0.030 0.000 0.967 59 S HN 0.738 nan 8.310 nan 0.000 0.556 60 A N 2.544 125.349 122.820 -0.024 0.000 1.869 60 A HA -0.181 4.139 4.320 -0.000 0.000 0.218 60 A C 2.159 179.727 177.584 -0.026 0.000 1.203 60 A CA 2.201 54.224 52.037 -0.022 0.000 0.638 60 A CB -1.054 17.936 19.000 -0.017 0.000 0.831 60 A HN 0.918 nan 8.150 nan 0.000 0.450 61 K N -0.414 119.970 120.400 -0.027 0.000 2.148 61 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 61 K C 1.907 178.485 176.600 -0.036 0.000 1.050 61 K CA 1.446 57.716 56.287 -0.028 0.000 0.942 61 K CB -0.140 32.345 32.500 -0.026 0.000 0.724 61 K HN 0.684 nan 8.250 nan 0.000 0.446 62 E N 0.446 120.619 120.200 -0.045 0.000 2.007 62 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 62 E C 2.126 178.685 176.600 -0.070 0.000 0.999 62 E CA 1.317 57.681 56.400 -0.060 0.000 0.811 62 E CB -0.133 29.526 29.700 -0.068 0.000 0.762 62 E HN 0.199 nan 8.360 nan 0.000 0.450 63 Q N 1.371 121.127 119.800 -0.073 0.000 2.082 63 Q HA -0.243 4.097 4.340 -0.000 0.000 0.211 63 Q C 1.989 177.953 176.000 -0.059 0.000 1.002 63 Q CA 1.834 57.589 55.803 -0.081 0.000 0.868 63 Q CB -0.098 28.604 28.738 -0.060 0.000 0.931 63 Q HN 0.120 nan 8.270 nan 0.000 0.414 64 R N -0.134 120.342 120.500 -0.040 0.000 2.148 64 R HA -0.196 4.144 4.340 -0.000 0.000 0.230 64 R C 2.477 178.763 176.300 -0.023 0.000 1.120 64 R CA 2.248 58.332 56.100 -0.027 0.000 0.902 64 R CB -1.138 29.149 30.300 -0.020 0.000 0.839 64 R HN 0.631 nan 8.270 nan 0.000 0.431 65 I N -0.152 120.406 120.570 -0.020 0.000 2.315 65 I HA -0.268 3.902 4.170 -0.000 0.000 0.251 65 I C 2.348 178.465 176.117 -0.001 0.000 1.125 65 I CA 1.309 62.605 61.300 -0.006 0.000 1.392 65 I CB -0.615 37.383 38.000 -0.003 0.000 1.065 65 I HN 0.141 nan 8.210 nan 0.000 0.424 66 L N 2.541 123.748 121.223 -0.026 0.000 1.943 66 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 66 L C 2.799 179.660 176.870 -0.014 0.000 1.074 66 L CA 2.618 57.437 54.840 -0.035 0.000 0.759 66 L CB -1.201 40.774 42.059 -0.139 0.000 0.888 66 L HN 0.282 nan 8.230 nan 0.000 0.433 67 A N -0.784 122.018 122.820 -0.031 0.000 1.986 67 A HA -0.309 4.011 4.320 -0.000 0.000 0.220 67 A C 2.462 180.040 177.584 -0.010 0.000 1.171 67 A CA 2.216 54.242 52.037 -0.018 0.000 0.640 67 A CB -0.785 18.202 19.000 -0.022 0.000 0.811 67 A HN 0.606 nan 8.150 nan 0.000 0.451 68 K N -0.533 119.863 120.400 -0.006 0.000 2.097 68 K HA -0.139 4.181 4.320 -0.000 0.000 0.206 68 K C 1.969 178.572 176.600 0.005 0.000 1.049 68 K CA 1.862 58.147 56.287 -0.003 0.000 0.933 68 K CB -0.221 32.278 32.500 -0.002 0.000 0.717 68 K HN 0.658 nan 8.250 nan 0.000 0.442 69 T N -0.660 113.912 114.554 0.030 0.000 3.043 69 T HA 0.025 4.375 4.350 -0.000 0.000 0.263 69 T C 1.818 176.555 174.700 0.062 0.000 1.094 69 T CA 0.224 62.366 62.100 0.070 0.000 1.127 69 T CB -0.063 68.879 68.868 0.123 0.000 0.905 69 T HN -0.004 nan 8.240 nan 0.000 0.490 70 I N 2.144 122.733 120.570 0.032 0.000 2.142 70 I HA -0.087 4.083 4.170 -0.000 0.000 0.240 70 I C 2.480 178.565 176.117 -0.052 0.000 1.078 70 I CA 1.326 62.629 61.300 0.006 0.000 1.343 70 I CB -1.101 36.897 38.000 -0.003 0.000 1.046 70 I HN 0.285 nan 8.210 nan 0.000 0.405 71 K N 0.576 120.938 120.400 -0.063 0.000 2.034 71 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 71 K C 2.269 178.817 176.600 -0.087 0.000 1.051 71 K CA 1.682 57.911 56.287 -0.098 0.000 0.931 71 K CB -0.261 32.211 32.500 -0.047 0.000 0.715 71 K HN 0.262 nan 8.250 nan 0.000 0.446 72 R N 0.247 120.715 120.500 -0.053 0.000 2.097 72 R HA -0.203 4.137 4.340 -0.000 0.000 0.236 72 R C 2.481 178.758 176.300 -0.038 0.000 1.135 72 R CA 1.688 57.744 56.100 -0.074 0.000 0.934 72 R CB -0.601 29.624 30.300 -0.125 0.000 0.846 72 R HN 0.274 nan 8.270 nan 0.000 0.431 73 A N 1.483 124.315 122.820 0.020 0.000 1.908 73 A HA -0.209 4.111 4.320 -0.000 0.000 0.218 73 A C 2.002 179.571 177.584 -0.024 0.000 1.181 73 A CA 1.594 53.659 52.037 0.047 0.000 0.627 73 A CB -0.550 18.487 19.000 0.061 0.000 0.818 73 A HN 0.325 nan 8.150 nan 0.000 0.445 74 R N -0.415 120.008 120.500 -0.129 0.000 2.316 74 R HA -0.066 4.274 4.340 -0.000 0.000 0.232 74 R C 1.457 177.698 176.300 -0.098 0.000 1.137 74 R CA 1.337 57.263 56.100 -0.290 0.000 1.012 74 R CB -0.511 29.352 30.300 -0.728 0.000 0.859 74 R HN 0.630 nan 8.270 nan 0.000 0.474 75 I N -0.301 120.270 120.570 0.001 0.000 2.927 75 I HA -0.095 4.075 4.170 -0.000 0.000 0.268 75 I C 1.132 177.295 176.117 0.076 0.000 1.153 75 I CA 0.159 61.517 61.300 0.096 0.000 1.459 75 I CB 0.012 38.047 38.000 0.059 0.000 1.149 75 I HN 0.040 nan 8.210 nan 0.000 0.443 76 L N 1.669 122.923 121.223 0.052 0.000 2.711 76 L HA 0.082 4.422 4.340 -0.000 0.000 0.242 76 L C 1.794 178.703 176.870 0.066 0.000 1.153 76 L CA 1.140 56.019 54.840 0.066 0.000 0.898 76 L CB -1.956 40.162 42.059 0.097 0.000 1.044 76 L HN 0.514 nan 8.230 nan 0.000 0.437 77 G N -0.745 108.100 108.800 0.074 0.000 2.205 77 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.269 77 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.269 77 G C 1.310 176.241 174.900 0.052 0.000 0.977 77 G CA 0.988 46.134 45.100 0.078 0.000 0.652 77 G HN 0.439 nan 8.290 nan 0.000 0.539 78 L N -0.508 120.740 121.223 0.041 0.000 1.948 78 L HA 0.152 4.492 4.340 -0.000 0.000 0.212 78 L C 2.095 178.971 176.870 0.010 0.000 1.074 78 L CA 0.960 55.816 54.840 0.027 0.000 0.753 78 L CB -0.611 41.468 42.059 0.032 0.000 0.888 78 L HN 0.210 nan 8.230 nan 0.000 0.432 79 L N 0.044 121.261 121.223 -0.010 0.000 2.452 79 L HA 0.174 4.514 4.340 -0.000 0.000 0.267 79 L C -2.077 174.764 176.870 -0.049 0.000 1.188 79 L CA -1.826 52.991 54.840 -0.039 0.000 0.821 79 L CB 0.159 42.179 42.059 -0.065 0.000 1.102 79 L HN -0.083 nan 8.230 nan 0.000 0.470 80 P HA 0.123 nan 4.420 nan 0.000 0.278 80 P C -0.152 177.122 177.300 -0.044 0.000 1.238 80 P CA -0.154 62.950 63.100 0.007 0.000 0.794 80 P CB 0.574 32.285 31.700 0.018 0.000 0.955 81 F N -0.101 119.856 119.950 0.013 0.000 2.387 81 F HA 0.093 4.620 4.527 -0.000 0.000 0.294 81 F C 0.876 176.682 175.800 0.011 0.000 1.093 81 F CA 1.325 59.332 58.000 0.012 0.000 1.420 81 F CB 0.615 39.620 39.000 0.010 0.000 1.086 81 F HN 0.206 nan 8.300 nan 0.000 0.531 82 T N -0.606 114.065 114.554 0.194 0.000 2.957 82 T HA 0.228 4.578 4.350 -0.000 0.000 0.336 82 T C -1.621 173.123 174.700 0.073 0.000 1.462 82 T CA -0.916 61.251 62.100 0.111 0.000 1.073 82 T CB 2.042 70.973 68.868 0.105 0.000 1.319 82 T HN 0.154 nan 8.240 nan 0.000 0.485 83 E N 2.174 122.402 120.200 0.048 0.000 2.234 83 E HA 0.510 4.860 4.350 -0.000 0.000 0.266 83 E C -0.600 176.016 176.600 0.027 0.000 0.877 83 E CA -1.155 55.265 56.400 0.033 0.000 0.758 83 E CB 1.476 31.190 29.700 0.023 0.000 1.170 83 E HN 0.558 nan 8.360 nan 0.000 0.415 84 K N 3.116 123.529 120.400 0.022 0.000 2.448 84 K HA 0.097 4.417 4.320 -0.000 0.000 0.278 84 K C 0.071 176.680 176.600 0.014 0.000 1.009 84 K CA -0.668 55.630 56.287 0.017 0.000 0.995 84 K CB 0.535 33.044 32.500 0.014 0.000 0.917 84 K HN 0.510 nan 8.250 nan 0.000 0.481 85 L N 4.267 125.497 121.223 0.013 0.000 2.410 85 L HA -0.003 4.337 4.340 -0.000 0.000 0.273 85 L C 0.392 177.266 176.870 0.008 0.000 1.152 85 L CA -0.121 54.725 54.840 0.010 0.000 0.855 85 L CB 0.829 42.895 42.059 0.010 0.000 1.129 85 L HN 0.659 nan 8.230 nan 0.000 0.463 86 V N 3.075 122.992 119.914 0.006 0.000 4.224 86 V HA 0.308 4.428 4.120 -0.000 0.000 0.263 86 V C 1.129 177.225 176.094 0.004 0.000 0.901 86 V CA -0.430 61.872 62.300 0.004 0.000 0.760 86 V CB -0.473 31.352 31.823 0.003 0.000 1.135 86 V HN 1.074 nan 8.190 nan 0.000 0.360 87 R N 2.235 122.737 120.500 0.003 0.000 2.619 87 R HA 0.116 4.456 4.340 -0.000 0.000 0.268 87 R C -0.408 175.893 176.300 0.003 0.000 0.990 87 R CA 0.936 57.038 56.100 0.002 0.000 1.092 87 R CB -0.422 29.879 30.300 0.001 0.000 0.935 87 R HN 1.137 nan 8.270 nan 0.000 0.415 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