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 3kix_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 56.275 56.287 -0.020 0.000 0.000 19 K CB 0.000 32.491 32.500 -0.016 0.000 0.000 20 A N 0.817 123.618 122.820 -0.031 0.000 2.413 20 A HA 0.772 5.092 4.320 0.000 0.000 0.307 20 A C -1.195 176.361 177.584 -0.046 0.000 1.087 20 A CA -0.772 51.245 52.037 -0.034 0.000 0.750 20 A CB 1.109 20.087 19.000 -0.036 0.000 1.296 20 A HN -0.003 nan 8.150 nan 0.000 0.423 21 K N 1.857 122.232 120.400 -0.041 0.000 2.276 21 K HA 0.256 4.576 4.320 0.000 0.000 0.285 21 K C 1.057 177.610 176.600 -0.078 0.000 1.062 21 K CA -0.270 55.988 56.287 -0.048 0.000 0.918 21 K CB 1.274 33.761 32.500 -0.021 0.000 1.055 21 K HN 0.428 nan 8.250 nan 0.000 0.477 22 V N 3.245 123.073 119.914 -0.143 0.000 2.688 22 V HA -0.263 3.858 4.120 0.000 0.000 0.256 22 V C 2.383 178.360 176.094 -0.195 0.000 1.084 22 V CA 1.722 63.865 62.300 -0.262 0.000 1.103 22 V CB -0.517 31.000 31.823 -0.510 0.000 0.688 22 V HN 0.750 nan 8.190 nan 0.000 0.480 23 K N 1.208 121.577 120.400 -0.051 0.000 2.001 23 K HA -0.023 4.297 4.320 0.000 0.000 0.208 23 K C 1.401 178.067 176.600 0.109 0.000 1.048 23 K CA 1.321 57.677 56.287 0.116 0.000 0.932 23 K CB -0.272 32.300 32.500 0.120 0.000 0.715 23 K HN 0.443 nan 8.250 nan 0.000 0.437 24 A N 1.029 123.875 122.820 0.044 0.000 3.048 24 A HA 0.132 4.452 4.320 0.000 0.000 0.264 24 A C -0.199 177.394 177.584 0.016 0.000 1.796 24 A CA 0.230 52.288 52.037 0.036 0.000 1.445 24 A CB -0.288 18.723 19.000 0.017 0.000 1.074 24 A HN 0.437 nan 8.150 nan 0.000 0.621 25 T N -0.191 114.383 114.554 0.033 0.000 3.524 25 T HA 0.254 4.604 4.350 0.000 0.000 0.300 25 T C -0.098 174.621 174.700 0.032 0.000 0.872 25 T CA -0.020 62.081 62.100 0.002 0.000 0.888 25 T CB -0.258 68.574 68.868 -0.060 0.000 1.216 25 T HN 0.354 nan 8.240 nan 0.000 0.724 26 L N 0.474 121.764 121.223 0.113 0.000 2.415 26 L HA 0.751 5.091 4.340 0.000 0.000 0.256 26 L C 0.750 177.768 176.870 0.247 0.000 1.010 26 L CA -1.221 53.725 54.840 0.176 0.000 0.826 26 L CB 1.986 44.152 42.059 0.178 0.000 1.405 26 L HN 0.236 nan 8.230 nan 0.000 0.410 27 G N -0.396 108.530 108.800 0.211 0.000 2.514 27 G HA2 0.120 4.080 3.960 0.000 0.000 0.245 27 G HA3 0.120 4.080 3.960 0.000 0.000 0.245 27 G C -0.073 174.924 174.900 0.161 0.000 1.488 27 G CA -0.408 44.783 45.100 0.153 0.000 1.063 27 G HN 0.695 nan 8.290 nan 0.000 0.557 28 E N 0.876 121.119 120.200 0.071 0.000 2.950 28 E HA 0.065 4.415 4.350 0.000 0.000 0.312 28 E C -0.510 176.106 176.600 0.027 0.000 1.258 28 E CA -0.146 56.251 56.400 -0.005 0.000 1.363 28 E CB -0.640 29.055 29.700 -0.009 0.000 1.109 28 E HN 0.311 nan 8.360 nan 0.000 0.484 29 F N -0.240 119.724 119.950 0.023 0.000 2.410 29 F HA 0.283 4.810 4.527 -0.000 0.000 0.348 29 F C 0.065 175.865 175.800 0.000 0.000 1.106 29 F CA -1.732 56.277 58.000 0.016 0.000 1.163 29 F CB 0.678 39.703 39.000 0.042 0.000 1.129 29 F HN -0.150 nan 8.300 nan 0.000 0.516 30 D N 5.871 126.324 120.400 0.089 0.000 2.393 30 D HA 0.124 4.764 4.640 0.000 0.000 0.232 30 D C 0.875 177.233 176.300 0.097 0.000 1.192 30 D CA -0.490 53.505 54.000 -0.007 0.000 0.882 30 D CB 0.597 41.393 40.800 -0.007 0.000 1.038 30 D HN 0.746 nan 8.370 nan 0.000 0.499 31 L N 1.803 123.051 121.223 0.043 0.000 2.675 31 L HA 0.309 4.649 4.340 0.000 0.000 0.239 31 L C 1.507 178.395 176.870 0.030 0.000 1.151 31 L CA 0.070 54.979 54.840 0.114 0.000 0.905 31 L CB -0.137 41.988 42.059 0.111 0.000 1.057 31 L HN 0.166 nan 8.230 nan 0.000 0.435 32 R N 0.285 120.794 120.500 0.015 0.000 2.290 32 R HA 0.103 4.443 4.340 0.000 0.000 0.197 32 R C 0.159 176.470 176.300 0.018 0.000 0.913 32 R CA -0.039 56.074 56.100 0.021 0.000 1.040 32 R CB 0.118 30.421 30.300 0.004 0.000 0.992 32 R HN 0.372 nan 8.270 nan 0.000 0.500 33 D N 0.201 120.583 120.400 -0.030 0.000 2.280 33 D HA -0.032 4.608 4.640 0.000 0.000 0.243 33 D C -0.533 175.702 176.300 -0.109 0.000 1.129 33 D CA -0.591 53.313 54.000 -0.159 0.000 0.848 33 D CB 0.666 41.380 40.800 -0.144 0.000 1.107 33 D HN 0.290 nan 8.370 nan 0.000 0.471 34 Y N 2.014 122.309 120.300 -0.009 0.000 2.882 34 Y HA 0.482 5.032 4.550 -0.000 0.000 0.361 34 Y C 0.824 176.719 175.900 -0.008 0.000 1.058 34 Y CA -0.536 57.555 58.100 -0.016 0.000 1.575 34 Y CB 0.142 38.594 38.460 -0.013 0.000 1.383 34 Y HN 0.296 nan 8.280 nan 0.000 0.515 35 R N -0.527 119.932 120.500 -0.068 0.000 2.532 35 R HA 0.123 4.463 4.340 0.000 0.000 0.312 35 R C 0.633 176.916 176.300 -0.028 0.000 0.923 35 R CA -0.033 56.051 56.100 -0.026 0.000 1.115 35 R CB 0.061 30.308 30.300 -0.089 0.000 1.703 35 R HN 0.418 nan 8.270 nan 0.000 0.498 36 N N 1.888 120.563 118.700 -0.042 0.000 2.635 36 N HA -0.127 4.613 4.740 0.000 0.000 0.191 36 N C 1.526 177.024 175.510 -0.019 0.000 1.155 36 N CA 0.752 53.785 53.050 -0.029 0.000 0.927 36 N CB -0.137 38.334 38.487 -0.026 0.000 0.976 36 N HN 0.041 nan 8.380 nan 0.000 0.448 37 V N -0.977 118.934 119.914 -0.006 0.000 0.719 37 V HA -0.504 3.616 4.120 0.000 0.000 0.093 37 V C 1.463 177.559 176.094 0.003 0.000 0.927 37 V CA 2.398 64.702 62.300 0.007 0.000 3.109 37 V CB -1.121 30.710 31.823 0.015 0.000 0.307 37 V HN 0.375 nan 8.190 nan 0.000 0.236 38 E N 0.513 120.715 120.200 0.004 0.000 2.273 38 E HA -0.106 4.244 4.350 0.000 0.000 0.198 38 E C 1.993 178.593 176.600 -0.001 0.000 1.002 38 E CA 1.498 57.901 56.400 0.005 0.000 0.828 38 E CB -0.368 29.332 29.700 0.000 0.000 0.747 38 E HN 0.725 nan 8.360 nan 0.000 0.491 39 V N 0.880 120.780 119.914 -0.022 0.000 2.229 39 V HA -0.253 3.867 4.120 0.000 0.000 0.243 39 V C 2.149 178.235 176.094 -0.015 0.000 1.042 39 V CA 1.521 63.781 62.300 -0.066 0.000 1.000 39 V CB -0.398 31.360 31.823 -0.107 0.000 0.637 39 V HN 0.162 nan 8.190 nan 0.000 0.446 40 L N -0.002 121.178 121.223 -0.071 0.000 2.056 40 L HA -0.129 4.211 4.340 0.000 0.000 0.207 40 L C 2.374 179.311 176.870 0.112 0.000 1.078 40 L CA 1.762 56.533 54.840 -0.115 0.000 0.749 40 L CB -1.022 40.950 42.059 -0.145 0.000 0.901 40 L HN 0.273 nan 8.230 nan 0.000 0.433 41 K N 0.513 120.956 120.400 0.071 0.000 2.189 41 K HA -0.237 4.083 4.320 0.000 0.000 0.207 41 K C 2.128 178.795 176.600 0.112 0.000 1.046 41 K CA 1.383 57.716 56.287 0.076 0.000 0.928 41 K CB -0.274 32.250 32.500 0.040 0.000 0.720 41 K HN 0.115 nan 8.250 nan 0.000 0.458 42 R N -0.872 119.720 120.500 0.153 0.000 2.346 42 R HA -0.031 4.309 4.340 0.000 0.000 0.199 42 R C 0.029 176.306 176.300 -0.038 0.000 1.015 42 R CA 0.450 56.573 56.100 0.038 0.000 1.058 42 R CB -0.021 30.242 30.300 -0.062 0.000 0.921 42 R HN 0.154 nan 8.270 nan 0.000 0.475 43 F N -1.076 118.836 119.950 -0.064 0.000 2.735 43 F HA 0.221 4.748 4.527 0.000 0.000 0.308 43 F C -0.002 175.780 175.800 -0.030 0.000 1.112 43 F CA -0.355 57.618 58.000 -0.044 0.000 1.235 43 F CB 0.910 39.886 39.000 -0.041 0.000 1.027 43 F HN -0.081 nan 8.300 nan 0.000 0.528 44 L N 0.052 121.347 121.223 0.120 0.000 3.141 44 L HA 0.293 4.633 4.340 0.000 0.000 0.267 44 L C 0.961 177.850 176.870 0.033 0.000 1.281 44 L CA -0.501 54.379 54.840 0.068 0.000 1.037 44 L CB -0.932 41.160 42.059 0.054 0.000 1.407 44 L HN 0.202 nan 8.230 nan 0.000 0.566 45 S N -0.557 115.154 115.700 0.017 0.000 2.848 45 S HA -0.276 4.194 4.470 0.000 0.000 0.633 45 S C 0.517 175.122 174.600 0.008 0.000 3.136 45 S CA 0.904 59.107 58.200 0.005 0.000 3.383 45 S CB -0.336 62.868 63.200 0.007 0.000 0.331 45 S HN 0.377 nan 8.310 nan 0.000 1.769 46 E N 1.379 121.583 120.200 0.006 0.000 3.167 46 E HA 0.329 4.679 4.350 0.000 0.000 0.210 46 E C 0.837 177.445 176.600 0.013 0.000 1.004 46 E CA 0.526 56.931 56.400 0.009 0.000 1.256 46 E CB 0.331 30.033 29.700 0.004 0.000 1.193 46 E HN 0.810 nan 8.360 nan 0.000 0.448 47 T N -5.231 109.333 114.554 0.016 0.000 3.131 47 T HA 0.320 4.670 4.350 0.000 0.000 0.283 47 T C 1.368 176.083 174.700 0.026 0.000 0.906 47 T CA 0.296 62.408 62.100 0.020 0.000 0.882 47 T CB 0.881 69.758 68.868 0.016 0.000 1.208 47 T HN 0.176 nan 8.240 nan 0.000 0.561 48 G N 2.134 110.948 108.800 0.024 0.000 2.213 48 G HA2 -0.235 3.725 3.960 0.000 0.000 0.236 48 G HA3 -0.235 3.725 3.960 0.000 0.000 0.236 48 G C 0.009 174.913 174.900 0.007 0.000 0.991 48 G CA -0.107 45.008 45.100 0.025 0.000 0.629 48 G HN 0.654 nan 8.290 nan 0.000 0.517 49 K N 1.123 121.528 120.400 0.008 0.000 2.448 49 K HA 0.288 4.608 4.320 0.000 0.000 0.278 49 K C 0.858 177.462 176.600 0.007 0.000 1.009 49 K CA -0.406 55.881 56.287 -0.001 0.000 0.995 49 K CB 0.770 33.273 32.500 0.005 0.000 0.917 49 K HN 0.150 nan 8.250 nan 0.000 0.481 50 I N 4.370 124.938 120.570 -0.003 0.000 2.668 50 I HA -0.070 4.100 4.170 0.000 0.000 0.285 50 I C 0.793 176.933 176.117 0.038 0.000 1.168 50 I CA 0.244 61.556 61.300 0.019 0.000 1.424 50 I CB -0.461 37.538 38.000 -0.002 0.000 1.377 50 I HN 0.434 nan 8.210 nan 0.000 0.560 51 L N 8.407 129.672 121.223 0.071 0.000 2.426 51 L HA 0.178 4.518 4.340 0.000 0.000 0.271 51 L C -1.752 175.153 176.870 0.060 0.000 1.169 51 L CA -1.338 53.537 54.840 0.059 0.000 0.836 51 L CB -0.047 42.046 42.059 0.057 0.000 1.112 51 L HN 0.417 nan 8.230 nan 0.000 0.465 52 P HA 0.090 nan 4.420 nan 0.000 0.272 52 P C 0.135 177.460 177.300 0.041 0.000 1.254 52 P CA -0.255 62.864 63.100 0.032 0.000 0.795 52 P CB 0.517 32.228 31.700 0.018 0.000 1.022 53 R N -0.044 120.478 120.500 0.037 0.000 2.200 53 R HA 0.063 4.403 4.340 0.000 0.000 0.208 53 R C 1.513 177.829 176.300 0.026 0.000 1.033 53 R CA 0.591 56.716 56.100 0.041 0.000 1.000 53 R CB -0.055 30.267 30.300 0.037 0.000 0.906 53 R HN 0.371 nan 8.270 nan 0.000 0.462 54 R N 0.275 120.785 120.500 0.017 0.000 2.346 54 R HA 0.060 4.400 4.340 0.000 0.000 0.208 54 R C 0.949 177.249 176.300 0.001 0.000 1.052 54 R CA 0.383 56.488 56.100 0.008 0.000 1.116 54 R CB 0.227 30.530 30.300 0.006 0.000 1.003 54 R HN 0.024 nan 8.270 nan 0.000 0.482 55 R N -1.755 118.745 120.500 -0.000 0.000 2.851 55 R HA 0.012 4.352 4.340 0.000 0.000 0.177 55 R C 1.904 178.182 176.300 -0.037 0.000 0.888 55 R CA 1.297 57.385 56.100 -0.021 0.000 1.326 55 R CB -0.149 30.137 30.300 -0.023 0.000 1.668 55 R HN 0.263 nan 8.270 nan 0.000 0.575 56 T N -2.475 112.076 114.554 -0.005 0.000 2.901 56 T HA 0.178 4.528 4.350 0.000 0.000 0.252 56 T C 1.606 176.332 174.700 0.043 0.000 1.035 56 T CA 1.669 63.773 62.100 0.007 0.000 1.142 56 T CB 0.233 69.185 68.868 0.141 0.000 0.869 56 T HN 0.356 nan 8.240 nan 0.000 0.442 57 G N 1.584 110.415 108.800 0.052 0.000 2.420 57 G HA2 -0.219 3.741 3.960 0.000 0.000 0.221 57 G HA3 -0.219 3.741 3.960 0.000 0.000 0.221 57 G C -0.016 174.925 174.900 0.067 0.000 1.117 57 G CA -0.176 44.954 45.100 0.049 0.000 0.657 57 G HN 0.689 nan 8.290 nan 0.000 0.512 58 L N 2.674 123.961 121.223 0.107 0.000 2.749 58 L HA 0.229 4.569 4.340 0.000 0.000 0.313 58 L C 1.781 178.688 176.870 0.062 0.000 1.251 58 L CA 1.042 55.944 54.840 0.102 0.000 0.867 58 L CB -0.409 41.737 42.059 0.145 0.000 1.122 58 L HN 0.993 nan 8.230 nan 0.000 0.513 59 S N 2.134 117.859 115.700 0.042 0.000 2.641 59 S HA 0.355 4.825 4.470 0.000 0.000 0.251 59 S C 1.340 175.957 174.600 0.027 0.000 1.332 59 S CA -0.139 58.078 58.200 0.027 0.000 0.968 59 S CB 0.413 63.622 63.200 0.015 0.000 0.987 59 S HN 0.770 nan 8.310 nan 0.000 0.587 60 A N 0.893 123.725 122.820 0.019 0.000 1.858 60 A HA -0.086 4.234 4.320 0.000 0.000 0.216 60 A C 2.210 179.802 177.584 0.014 0.000 1.190 60 A CA 1.834 53.881 52.037 0.017 0.000 0.617 60 A CB -1.189 17.818 19.000 0.011 0.000 0.827 60 A HN 0.932 nan 8.150 nan 0.000 0.443 61 K N -0.372 120.033 120.400 0.009 0.000 2.113 61 K HA -0.242 4.078 4.320 0.000 0.000 0.208 61 K C 1.920 178.524 176.600 0.006 0.000 1.047 61 K CA 1.969 58.259 56.287 0.005 0.000 0.928 61 K CB -0.133 32.367 32.500 -0.000 0.000 0.716 61 K HN 0.673 nan 8.250 nan 0.000 0.446 62 E N -0.129 120.079 120.200 0.013 0.000 2.014 62 E HA -0.201 4.149 4.350 0.000 0.000 0.190 62 E C 2.022 178.640 176.600 0.030 0.000 0.980 62 E CA 0.921 57.332 56.400 0.018 0.000 0.807 62 E CB -0.092 29.627 29.700 0.031 0.000 0.770 62 E HN 0.167 nan 8.360 nan 0.000 0.451 63 Q N 1.169 120.996 119.800 0.046 0.000 2.224 63 Q HA -0.257 4.083 4.340 0.000 0.000 0.213 63 Q C 1.854 177.870 176.000 0.026 0.000 0.998 63 Q CA 1.828 57.662 55.803 0.051 0.000 0.895 63 Q CB -0.033 28.736 28.738 0.051 0.000 0.926 63 Q HN 0.132 nan 8.270 nan 0.000 0.417 64 R N -0.580 119.929 120.500 0.015 0.000 2.061 64 R HA -0.054 4.286 4.340 0.000 0.000 0.230 64 R C 2.442 178.741 176.300 -0.002 0.000 1.140 64 R CA 1.650 57.753 56.100 0.005 0.000 0.940 64 R CB -0.617 29.685 30.300 0.003 0.000 0.839 64 R HN 0.376 nan 8.270 nan 0.000 0.429 65 I N 1.397 121.967 120.570 -0.001 0.000 2.315 65 I HA -0.307 3.863 4.170 0.000 0.000 0.251 65 I C 2.478 178.588 176.117 -0.012 0.000 1.125 65 I CA 0.859 62.157 61.300 -0.004 0.000 1.392 65 I CB -0.472 37.526 38.000 -0.004 0.000 1.065 65 I HN 0.135 nan 8.210 nan 0.000 0.424 66 L N 1.639 122.850 121.223 -0.020 0.000 1.932 66 L HA -0.180 4.160 4.340 0.000 0.000 0.217 66 L C 2.704 179.537 176.870 -0.062 0.000 1.077 66 L CA 2.414 57.216 54.840 -0.063 0.000 0.765 66 L CB -1.015 41.000 42.059 -0.074 0.000 0.888 66 L HN 0.181 nan 8.230 nan 0.000 0.433 67 A N -0.796 121.999 122.820 -0.042 0.000 1.927 67 A HA -0.276 4.044 4.320 0.000 0.000 0.220 67 A C 2.082 179.639 177.584 -0.044 0.000 1.185 67 A CA 2.171 54.181 52.037 -0.044 0.000 0.639 67 A CB -0.759 18.223 19.000 -0.031 0.000 0.820 67 A HN 0.495 nan 8.150 nan 0.000 0.451 68 K N -0.142 120.240 120.400 -0.029 0.000 2.633 68 K HA -0.025 4.295 4.320 0.000 0.000 0.193 68 K C 1.547 178.137 176.600 -0.017 0.000 1.033 68 K CA 1.395 57.668 56.287 -0.025 0.000 0.980 68 K CB -0.423 32.069 32.500 -0.014 0.000 0.800 68 K HN 0.828 nan 8.250 nan 0.000 0.493 69 T N -4.286 110.260 114.554 -0.014 0.000 3.115 69 T HA 0.217 4.567 4.350 0.000 0.000 0.256 69 T C 1.804 176.507 174.700 0.006 0.000 0.970 69 T CA -0.286 61.830 62.100 0.025 0.000 1.010 69 T CB -0.315 68.589 68.868 0.060 0.000 1.151 69 T HN -0.017 nan 8.240 nan 0.000 0.479 70 I N 2.109 122.656 120.570 -0.038 0.000 2.091 70 I HA -0.250 3.920 4.170 0.000 0.000 0.239 70 I C 2.726 178.804 176.117 -0.064 0.000 1.061 70 I CA 1.846 63.112 61.300 -0.056 0.000 1.317 70 I CB -0.372 37.580 38.000 -0.081 0.000 1.031 70 I HN 0.233 nan 8.210 nan 0.000 0.401 71 K N 0.414 120.760 120.400 -0.091 0.000 2.059 71 K HA -0.251 4.069 4.320 0.000 0.000 0.212 71 K C 2.232 178.788 176.600 -0.075 0.000 1.050 71 K CA 1.708 57.922 56.287 -0.122 0.000 0.927 71 K CB -0.311 32.125 32.500 -0.106 0.000 0.714 71 K HN 0.273 nan 8.250 nan 0.000 0.447 72 R N 0.097 120.557 120.500 -0.066 0.000 2.103 72 R HA -0.188 4.152 4.340 0.000 0.000 0.242 72 R C 2.387 178.653 176.300 -0.058 0.000 1.142 72 R CA 1.617 57.654 56.100 -0.106 0.000 0.960 72 R CB -0.399 29.779 30.300 -0.202 0.000 0.858 72 R HN 0.273 nan 8.270 nan 0.000 0.439 73 A N 1.002 123.831 122.820 0.015 0.000 1.929 73 A HA -0.117 4.203 4.320 0.000 0.000 0.216 73 A C 2.015 179.648 177.584 0.082 0.000 1.176 73 A CA 0.876 52.956 52.037 0.072 0.000 0.628 73 A CB -0.246 18.809 19.000 0.093 0.000 0.816 73 A HN 0.253 nan 8.150 nan 0.000 0.444 74 R N -0.188 120.348 120.500 0.060 0.000 2.105 74 R HA -0.043 4.297 4.340 0.000 0.000 0.239 74 R C 1.789 178.333 176.300 0.407 0.000 1.135 74 R CA 1.563 57.757 56.100 0.156 0.000 0.967 74 R CB -0.544 29.645 30.300 -0.186 0.000 0.861 74 R HN 0.529 nan 8.270 nan 0.000 0.442 75 I N 0.698 121.423 120.570 0.258 0.000 2.439 75 I HA -0.191 3.979 4.170 0.000 0.000 0.251 75 I C 1.683 177.867 176.117 0.112 0.000 1.139 75 I CA 0.720 62.154 61.300 0.224 0.000 1.438 75 I CB -0.087 37.980 38.000 0.111 0.000 1.085 75 I HN 0.136 nan 8.210 nan 0.000 0.427 76 L N 0.666 121.939 121.223 0.083 0.000 2.610 76 L HA 0.060 4.400 4.340 0.000 0.000 0.232 76 L C 1.843 178.753 176.870 0.067 0.000 1.149 76 L CA 1.363 56.238 54.840 0.058 0.000 0.872 76 L CB -1.383 40.714 42.059 0.063 0.000 0.992 76 L HN 0.516 nan 8.230 nan 0.000 0.447 77 G N -0.400 108.456 108.800 0.094 0.000 2.304 77 G HA2 -0.379 3.581 3.960 0.000 0.000 0.252 77 G HA3 -0.379 3.581 3.960 0.000 0.000 0.252 77 G C 1.283 176.233 174.900 0.082 0.000 1.014 77 G CA 0.677 45.823 45.100 0.078 0.000 0.619 77 G HN 0.363 nan 8.290 nan 0.000 0.525 78 L N 0.001 121.272 121.223 0.079 0.000 1.956 78 L HA 0.055 4.395 4.340 0.000 0.000 0.216 78 L C 1.944 178.857 176.870 0.072 0.000 1.073 78 L CA 1.264 56.145 54.840 0.069 0.000 0.762 78 L CB -0.587 41.517 42.059 0.075 0.000 0.889 78 L HN 0.277 nan 8.230 nan 0.000 0.433 79 L N 0.457 121.730 121.223 0.083 0.000 2.395 79 L HA 0.236 4.576 4.340 0.000 0.000 0.269 79 L C -1.828 175.117 176.870 0.125 0.000 1.133 79 L CA -1.884 53.001 54.840 0.075 0.000 0.812 79 L CB 0.943 43.026 42.059 0.040 0.000 1.125 79 L HN -0.070 nan 8.230 nan 0.000 0.452 80 P HA 0.082 nan 4.420 nan 0.000 0.289 80 P C -0.176 177.266 177.300 0.235 0.000 1.299 80 P CA -0.054 63.149 63.100 0.171 0.000 0.766 80 P CB 0.948 32.711 31.700 0.105 0.000 1.226 81 F N -2.037 117.918 119.950 0.008 0.000 2.667 81 F HA 0.255 4.782 4.527 -0.000 0.000 0.288 81 F C 1.219 177.024 175.800 0.008 0.000 1.086 81 F CA 0.711 58.715 58.000 0.007 0.000 1.297 81 F CB 0.547 39.550 39.000 0.004 0.000 1.059 81 F HN 0.317 nan 8.300 nan 0.000 0.624 82 T N -0.047 114.621 114.554 0.191 0.000 2.717 82 T HA 0.429 4.779 4.350 0.000 0.000 0.315 82 T C -2.316 172.432 174.700 0.080 0.000 1.746 82 T CA -0.584 61.580 62.100 0.106 0.000 1.001 82 T CB 1.292 70.222 68.868 0.103 0.000 1.673 82 T HN 0.188 nan 8.240 nan 0.000 0.498 83 E N 2.186 122.418 120.200 0.053 0.000 2.558 83 E HA 0.277 4.627 4.350 0.000 0.000 0.345 83 E C -1.009 175.609 176.600 0.029 0.000 0.928 83 E CA -1.218 55.205 56.400 0.039 0.000 0.774 83 E CB 0.683 30.405 29.700 0.037 0.000 1.462 83 E HN 0.307 nan 8.360 nan 0.000 0.387 84 K N 1.823 122.238 120.400 0.025 0.000 2.586 84 K HA -0.016 4.304 4.320 0.000 0.000 0.280 84 K C 0.466 177.075 176.600 0.015 0.000 0.972 84 K CA -0.155 56.144 56.287 0.019 0.000 1.040 84 K CB 0.350 32.859 32.500 0.016 0.000 0.870 84 K HN 0.623 nan 8.250 nan 0.000 0.497 85 L N 2.878 124.109 121.223 0.013 0.000 2.516 85 L HA -0.077 4.263 4.340 0.000 0.000 0.288 85 L C -0.562 176.313 176.870 0.008 0.000 1.246 85 L CA 0.505 55.351 54.840 0.010 0.000 0.844 85 L CB 0.549 42.613 42.059 0.008 0.000 1.106 85 L HN 0.295 nan 8.230 nan 0.000 0.509 86 V N 5.102 125.019 119.914 0.006 0.000 2.680 86 V HA 0.555 4.675 4.120 0.000 0.000 0.309 86 V C 0.013 176.109 176.094 0.003 0.000 1.052 86 V CA -0.972 61.331 62.300 0.005 0.000 0.908 86 V CB 1.348 33.174 31.823 0.005 0.000 1.001 86 V HN 0.845 nan 8.190 nan 0.000 0.431 87 R N 2.684 123.185 120.500 0.003 0.000 2.288 87 R HA -0.118 4.222 4.340 0.000 0.000 0.345 87 R C -0.892 175.409 176.300 0.002 0.000 1.094 87 R CA 0.342 56.443 56.100 0.002 0.000 0.897 87 R CB -0.347 29.954 30.300 0.001 0.000 2.636 87 R HN 0.718 nan 8.270 nan 0.000 0.491 88 K N 0.000 120.401 120.400 0.002 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 0.002 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