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 3kiu_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 0.813 123.614 122.820 -0.031 0.000 2.413 20 A HA 0.773 5.093 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 -0.771 51.245 52.037 -0.034 0.000 0.750 20 A CB 1.111 20.089 19.000 -0.036 0.000 1.296 20 A HN -0.004 nan 8.150 nan 0.000 0.423 21 K N 1.834 122.210 120.400 -0.040 0.000 2.276 21 K HA 0.258 4.578 4.320 -0.000 0.000 0.285 21 K C 1.055 177.609 176.600 -0.076 0.000 1.062 21 K CA -0.274 55.984 56.287 -0.047 0.000 0.918 21 K CB 1.287 33.776 32.500 -0.020 0.000 1.055 21 K HN 0.427 nan 8.250 nan 0.000 0.477 22 V N 3.241 123.070 119.914 -0.141 0.000 2.688 22 V HA -0.260 3.860 4.120 -0.000 0.000 0.256 22 V C 2.380 178.361 176.094 -0.189 0.000 1.084 22 V CA 1.715 63.859 62.300 -0.260 0.000 1.103 22 V CB -0.516 30.998 31.823 -0.514 0.000 0.688 22 V HN 0.750 nan 8.190 nan 0.000 0.480 23 K N 1.218 121.592 120.400 -0.043 0.000 2.001 23 K HA -0.020 4.300 4.320 -0.000 0.000 0.208 23 K C 1.398 178.066 176.600 0.113 0.000 1.048 23 K CA 1.311 57.673 56.287 0.124 0.000 0.932 23 K CB -0.270 32.305 32.500 0.125 0.000 0.715 23 K HN 0.441 nan 8.250 nan 0.000 0.437 24 A N 1.040 123.888 122.820 0.047 0.000 3.048 24 A HA 0.134 4.454 4.320 -0.000 0.000 0.264 24 A C -0.212 177.383 177.584 0.018 0.000 1.796 24 A CA 0.229 52.289 52.037 0.038 0.000 1.445 24 A CB -0.288 18.723 19.000 0.019 0.000 1.074 24 A HN 0.440 nan 8.150 nan 0.000 0.621 25 T N -0.159 114.416 114.554 0.035 0.000 3.524 25 T HA 0.250 4.600 4.350 -0.000 0.000 0.300 25 T C -0.102 174.618 174.700 0.034 0.000 0.872 25 T CA -0.026 62.077 62.100 0.004 0.000 0.888 25 T CB -0.272 68.561 68.868 -0.058 0.000 1.216 25 T HN 0.356 nan 8.240 nan 0.000 0.724 26 L N 0.464 121.756 121.223 0.115 0.000 2.469 26 L HA 0.751 5.091 4.340 -0.000 0.000 0.256 26 L C 0.744 177.762 176.870 0.248 0.000 1.006 26 L CA -1.216 53.731 54.840 0.178 0.000 0.832 26 L CB 1.989 44.156 42.059 0.181 0.000 1.421 26 L HN 0.238 nan 8.230 nan 0.000 0.410 27 G N -0.405 108.522 108.800 0.212 0.000 2.514 27 G HA2 0.122 4.082 3.960 -0.000 0.000 0.245 27 G HA3 0.122 4.082 3.960 -0.000 0.000 0.245 27 G C -0.077 174.919 174.900 0.160 0.000 1.488 27 G CA -0.406 44.786 45.100 0.153 0.000 1.063 27 G HN 0.694 nan 8.290 nan 0.000 0.557 28 E N 0.880 121.122 120.200 0.070 0.000 2.950 28 E HA 0.067 4.417 4.350 -0.000 0.000 0.312 28 E C -0.518 176.097 176.600 0.025 0.000 1.258 28 E CA -0.149 56.247 56.400 -0.007 0.000 1.363 28 E CB -0.635 29.059 29.700 -0.011 0.000 1.109 28 E HN 0.311 nan 8.360 nan 0.000 0.484 29 F N -0.236 119.727 119.950 0.022 0.000 2.410 29 F HA 0.280 4.807 4.527 0.000 0.000 0.348 29 F C 0.068 175.867 175.800 -0.001 0.000 1.106 29 F CA -1.742 56.267 58.000 0.015 0.000 1.163 29 F CB 0.675 39.699 39.000 0.040 0.000 1.129 29 F HN -0.150 nan 8.300 nan 0.000 0.516 30 D N 5.918 126.369 120.400 0.085 0.000 2.393 30 D HA 0.117 4.757 4.640 -0.000 0.000 0.232 30 D C 0.896 177.254 176.300 0.097 0.000 1.192 30 D CA -0.476 53.519 54.000 -0.008 0.000 0.882 30 D CB 0.566 41.361 40.800 -0.008 0.000 1.038 30 D HN 0.747 nan 8.370 nan 0.000 0.499 31 L N 1.792 123.042 121.223 0.044 0.000 2.711 31 L HA 0.299 4.639 4.340 -0.000 0.000 0.242 31 L C 1.505 178.393 176.870 0.031 0.000 1.153 31 L CA 0.092 55.001 54.840 0.115 0.000 0.898 31 L CB -0.138 41.988 42.059 0.113 0.000 1.044 31 L HN 0.164 nan 8.230 nan 0.000 0.437 32 R N 0.267 120.777 120.500 0.015 0.000 2.312 32 R HA 0.105 4.445 4.340 -0.000 0.000 0.205 32 R C 0.156 176.468 176.300 0.019 0.000 0.904 32 R CA -0.046 56.066 56.100 0.021 0.000 1.052 32 R CB 0.113 30.416 30.300 0.004 0.000 1.014 32 R HN 0.372 nan 8.270 nan 0.000 0.503 33 D N 0.204 120.588 120.400 -0.027 0.000 2.280 33 D HA -0.031 4.609 4.640 -0.000 0.000 0.243 33 D C -0.539 175.701 176.300 -0.101 0.000 1.129 33 D CA -0.587 53.320 54.000 -0.155 0.000 0.848 33 D CB 0.671 41.386 40.800 -0.141 0.000 1.107 33 D HN 0.291 nan 8.370 nan 0.000 0.471 34 Y N 2.000 122.295 120.300 -0.008 0.000 2.882 34 Y HA 0.485 5.035 4.550 -0.000 0.000 0.361 34 Y C 0.819 176.715 175.900 -0.008 0.000 1.058 34 Y CA -0.540 57.551 58.100 -0.015 0.000 1.575 34 Y CB 0.150 38.603 38.460 -0.012 0.000 1.383 34 Y HN 0.295 nan 8.280 nan 0.000 0.515 35 R N -0.532 119.934 120.500 -0.057 0.000 2.532 35 R HA 0.123 4.463 4.340 -0.000 0.000 0.312 35 R C 0.637 176.922 176.300 -0.024 0.000 0.923 35 R CA -0.031 56.058 56.100 -0.019 0.000 1.115 35 R CB 0.059 30.310 30.300 -0.082 0.000 1.703 35 R HN 0.417 nan 8.270 nan 0.000 0.498 36 N N 1.874 120.551 118.700 -0.039 0.000 2.635 36 N HA -0.127 4.613 4.740 -0.000 0.000 0.191 36 N C 1.513 177.012 175.510 -0.018 0.000 1.155 36 N CA 0.761 53.795 53.050 -0.027 0.000 0.927 36 N CB -0.138 38.334 38.487 -0.025 0.000 0.976 36 N HN 0.040 nan 8.380 nan 0.000 0.448 37 V N -0.988 118.923 119.914 -0.004 0.000 0.711 37 V HA -0.505 3.615 4.120 -0.000 0.000 0.093 37 V C 1.459 177.556 176.094 0.005 0.000 0.879 37 V CA 2.388 64.693 62.300 0.008 0.000 3.106 37 V CB -1.126 30.706 31.823 0.016 0.000 0.272 37 V HN 0.373 nan 8.190 nan 0.000 0.197 38 E N 0.512 120.715 120.200 0.005 0.000 2.273 38 E HA -0.111 4.239 4.350 -0.000 0.000 0.198 38 E C 1.986 178.586 176.600 0.000 0.000 1.002 38 E CA 1.517 57.921 56.400 0.006 0.000 0.828 38 E CB -0.372 29.329 29.700 0.001 0.000 0.747 38 E HN 0.725 nan 8.360 nan 0.000 0.491 39 V N 0.862 120.763 119.914 -0.021 0.000 2.229 39 V HA -0.252 3.868 4.120 -0.000 0.000 0.243 39 V C 2.155 178.242 176.094 -0.012 0.000 1.042 39 V CA 1.509 63.771 62.300 -0.064 0.000 1.000 39 V CB -0.401 31.359 31.823 -0.106 0.000 0.637 39 V HN 0.159 nan 8.190 nan 0.000 0.446 40 L N 0.013 121.197 121.223 -0.066 0.000 2.046 40 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 40 L C 2.384 179.326 176.870 0.121 0.000 1.077 40 L CA 1.791 56.569 54.840 -0.104 0.000 0.747 40 L CB -1.013 40.966 42.059 -0.134 0.000 0.896 40 L HN 0.274 nan 8.230 nan 0.000 0.432 41 K N 0.497 120.941 120.400 0.074 0.000 2.189 41 K HA -0.240 4.080 4.320 -0.000 0.000 0.207 41 K C 2.123 178.790 176.600 0.112 0.000 1.046 41 K CA 1.394 57.727 56.287 0.078 0.000 0.928 41 K CB -0.278 32.247 32.500 0.041 0.000 0.720 41 K HN 0.114 nan 8.250 nan 0.000 0.458 42 R N -0.874 119.716 120.500 0.151 0.000 2.346 42 R HA -0.031 4.309 4.340 -0.000 0.000 0.199 42 R C 0.031 176.297 176.300 -0.056 0.000 1.015 42 R CA 0.446 56.563 56.100 0.029 0.000 1.058 42 R CB -0.024 30.235 30.300 -0.069 0.000 0.921 42 R HN 0.155 nan 8.270 nan 0.000 0.475 43 F N -1.082 118.830 119.950 -0.064 0.000 2.698 43 F HA 0.221 4.748 4.527 -0.000 0.000 0.304 43 F C 0.006 175.787 175.800 -0.030 0.000 1.108 43 F CA -0.350 57.623 58.000 -0.044 0.000 1.263 43 F CB 0.917 39.892 39.000 -0.042 0.000 1.013 43 F HN -0.078 nan 8.300 nan 0.000 0.532 44 L N 0.027 121.321 121.223 0.118 0.000 3.110 44 L HA 0.294 4.634 4.340 -0.000 0.000 0.266 44 L C 0.959 177.848 176.870 0.032 0.000 1.257 44 L CA -0.500 54.380 54.840 0.067 0.000 1.038 44 L CB -0.940 41.152 42.059 0.054 0.000 1.395 44 L HN 0.201 nan 8.230 nan 0.000 0.566 45 S N -0.562 115.147 115.700 0.015 0.000 3.007 45 S HA -0.274 4.196 4.470 -0.000 0.000 0.633 45 S C 0.502 175.107 174.600 0.007 0.000 3.004 45 S CA 0.883 59.085 58.200 0.003 0.000 3.245 45 S CB -0.349 62.855 63.200 0.006 0.000 0.331 45 S HN 0.371 nan 8.310 nan 0.000 1.768 46 E N 1.415 121.619 120.200 0.006 0.000 3.167 46 E HA 0.334 4.684 4.350 -0.000 0.000 0.210 46 E C 0.830 177.437 176.600 0.013 0.000 1.004 46 E CA 0.519 56.924 56.400 0.009 0.000 1.256 46 E CB 0.323 30.025 29.700 0.004 0.000 1.193 46 E HN 0.812 nan 8.360 nan 0.000 0.448 47 T N -5.250 109.314 114.554 0.016 0.000 3.131 47 T HA 0.316 4.666 4.350 -0.000 0.000 0.283 47 T C 1.365 176.081 174.700 0.026 0.000 0.906 47 T CA 0.292 62.403 62.100 0.020 0.000 0.882 47 T CB 0.855 69.732 68.868 0.015 0.000 1.208 47 T HN 0.179 nan 8.240 nan 0.000 0.561 48 G N 2.154 110.969 108.800 0.024 0.000 2.213 48 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.236 48 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.236 48 G C 0.014 174.919 174.900 0.008 0.000 0.991 48 G CA -0.075 45.040 45.100 0.025 0.000 0.629 48 G HN 0.662 nan 8.290 nan 0.000 0.517 49 K N 1.103 121.507 120.400 0.007 0.000 2.448 49 K HA 0.293 4.613 4.320 -0.000 0.000 0.278 49 K C 0.864 177.468 176.600 0.006 0.000 1.009 49 K CA -0.408 55.878 56.287 -0.001 0.000 0.995 49 K CB 0.773 33.275 32.500 0.004 0.000 0.917 49 K HN 0.151 nan 8.250 nan 0.000 0.481 50 I N 4.290 124.859 120.570 -0.003 0.000 2.668 50 I HA -0.067 4.103 4.170 -0.000 0.000 0.285 50 I C 0.790 176.930 176.117 0.038 0.000 1.168 50 I CA 0.235 61.546 61.300 0.019 0.000 1.424 50 I CB -0.438 37.561 38.000 -0.001 0.000 1.377 50 I HN 0.435 nan 8.210 nan 0.000 0.560 51 L N 8.358 129.623 121.223 0.070 0.000 2.426 51 L HA 0.182 4.522 4.340 -0.000 0.000 0.271 51 L C -1.760 175.145 176.870 0.059 0.000 1.169 51 L CA -1.338 53.537 54.840 0.058 0.000 0.836 51 L CB -0.024 42.069 42.059 0.056 0.000 1.112 51 L HN 0.416 nan 8.230 nan 0.000 0.465 52 P HA 0.092 nan 4.420 nan 0.000 0.272 52 P C 0.139 177.464 177.300 0.041 0.000 1.254 52 P CA -0.257 62.862 63.100 0.032 0.000 0.795 52 P CB 0.520 32.231 31.700 0.018 0.000 1.022 53 R N -0.010 120.512 120.500 0.037 0.000 2.200 53 R HA 0.060 4.400 4.340 -0.000 0.000 0.208 53 R C 1.511 177.827 176.300 0.027 0.000 1.033 53 R CA 0.606 56.731 56.100 0.042 0.000 1.000 53 R CB -0.055 30.268 30.300 0.037 0.000 0.906 53 R HN 0.372 nan 8.270 nan 0.000 0.462 54 R N 0.280 120.791 120.500 0.017 0.000 2.346 54 R HA 0.056 4.396 4.340 -0.000 0.000 0.208 54 R C 0.948 177.249 176.300 0.001 0.000 1.052 54 R CA 0.387 56.492 56.100 0.009 0.000 1.116 54 R CB 0.222 30.526 30.300 0.006 0.000 1.003 54 R HN 0.025 nan 8.270 nan 0.000 0.482 55 R N -1.767 118.733 120.500 0.000 0.000 3.071 55 R HA 0.011 4.351 4.340 -0.000 0.000 0.138 55 R C 1.913 178.192 176.300 -0.035 0.000 0.826 55 R CA 1.307 57.395 56.100 -0.020 0.000 1.659 55 R CB -0.178 30.108 30.300 -0.023 0.000 1.678 55 R HN 0.264 nan 8.270 nan 0.000 0.514 56 T N -2.433 112.120 114.554 -0.002 0.000 2.894 56 T HA 0.174 4.524 4.350 -0.000 0.000 0.258 56 T C 1.608 176.337 174.700 0.048 0.000 1.043 56 T CA 1.688 63.795 62.100 0.013 0.000 1.141 56 T CB 0.220 69.175 68.868 0.145 0.000 0.873 56 T HN 0.361 nan 8.240 nan 0.000 0.449 57 G N 1.591 110.423 108.800 0.054 0.000 2.527 57 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.218 57 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.218 57 G C -0.012 174.929 174.900 0.068 0.000 1.177 57 G CA -0.169 44.962 45.100 0.051 0.000 0.695 57 G HN 0.691 nan 8.290 nan 0.000 0.517 58 L N 2.669 123.957 121.223 0.108 0.000 2.749 58 L HA 0.230 4.570 4.340 -0.000 0.000 0.313 58 L C 1.782 178.689 176.870 0.063 0.000 1.251 58 L CA 1.048 55.949 54.840 0.103 0.000 0.867 58 L CB -0.399 41.747 42.059 0.145 0.000 1.122 58 L HN 0.995 nan 8.230 nan 0.000 0.513 59 S N 2.133 117.858 115.700 0.042 0.000 2.641 59 S HA 0.350 4.820 4.470 -0.000 0.000 0.251 59 S C 1.340 175.956 174.600 0.027 0.000 1.332 59 S CA -0.139 58.078 58.200 0.027 0.000 0.968 59 S CB 0.423 63.632 63.200 0.015 0.000 0.987 59 S HN 0.769 nan 8.310 nan 0.000 0.587 60 A N 0.895 123.727 122.820 0.019 0.000 1.858 60 A HA -0.086 4.234 4.320 -0.000 0.000 0.216 60 A C 2.210 179.803 177.584 0.014 0.000 1.190 60 A CA 1.825 53.872 52.037 0.017 0.000 0.617 60 A CB -1.175 17.831 19.000 0.011 0.000 0.827 60 A HN 0.933 nan 8.150 nan 0.000 0.443 61 K N -0.374 120.031 120.400 0.009 0.000 2.113 61 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 61 K C 1.921 178.524 176.600 0.005 0.000 1.047 61 K CA 1.969 58.258 56.287 0.004 0.000 0.928 61 K CB -0.133 32.367 32.500 -0.001 0.000 0.716 61 K HN 0.671 nan 8.250 nan 0.000 0.446 62 E N -0.132 120.075 120.200 0.012 0.000 2.014 62 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 62 E C 2.026 178.643 176.600 0.029 0.000 0.980 62 E CA 0.894 57.304 56.400 0.017 0.000 0.807 62 E CB -0.081 29.637 29.700 0.030 0.000 0.770 62 E HN 0.168 nan 8.360 nan 0.000 0.451 63 Q N 1.167 120.993 119.800 0.044 0.000 2.224 63 Q HA -0.252 4.088 4.340 -0.000 0.000 0.213 63 Q C 1.849 177.864 176.000 0.025 0.000 0.998 63 Q CA 1.808 57.641 55.803 0.050 0.000 0.895 63 Q CB -0.023 28.745 28.738 0.050 0.000 0.926 63 Q HN 0.130 nan 8.270 nan 0.000 0.417 64 R N -0.572 119.937 120.500 0.015 0.000 2.061 64 R HA -0.052 4.288 4.340 -0.000 0.000 0.230 64 R C 2.439 178.737 176.300 -0.002 0.000 1.140 64 R CA 1.647 57.750 56.100 0.004 0.000 0.940 64 R CB -0.628 29.673 30.300 0.003 0.000 0.839 64 R HN 0.373 nan 8.270 nan 0.000 0.429 65 I N 1.429 121.999 120.570 -0.001 0.000 2.315 65 I HA -0.311 3.859 4.170 -0.000 0.000 0.251 65 I C 2.480 178.589 176.117 -0.013 0.000 1.125 65 I CA 0.871 62.168 61.300 -0.004 0.000 1.392 65 I CB -0.480 37.517 38.000 -0.005 0.000 1.065 65 I HN 0.139 nan 8.210 nan 0.000 0.424 66 L N 1.639 122.850 121.223 -0.021 0.000 1.932 66 L HA -0.177 4.163 4.340 -0.000 0.000 0.217 66 L C 2.707 179.540 176.870 -0.061 0.000 1.077 66 L CA 2.408 57.210 54.840 -0.064 0.000 0.765 66 L CB -1.025 40.988 42.059 -0.076 0.000 0.888 66 L HN 0.181 nan 8.230 nan 0.000 0.433 67 A N -0.795 122.001 122.820 -0.041 0.000 1.927 67 A HA -0.278 4.042 4.320 -0.000 0.000 0.220 67 A C 2.086 179.643 177.584 -0.044 0.000 1.185 67 A CA 2.189 54.200 52.037 -0.043 0.000 0.639 67 A CB -0.758 18.224 19.000 -0.030 0.000 0.820 67 A HN 0.496 nan 8.150 nan 0.000 0.451 68 K N -0.172 120.210 120.400 -0.029 0.000 2.616 68 K HA -0.019 4.301 4.320 -0.000 0.000 0.192 68 K C 1.555 178.145 176.600 -0.017 0.000 1.031 68 K CA 1.383 57.655 56.287 -0.025 0.000 1.004 68 K CB -0.401 32.091 32.500 -0.014 0.000 0.810 68 K HN 0.825 nan 8.250 nan 0.000 0.497 69 T N -4.231 110.315 114.554 -0.013 0.000 3.115 69 T HA 0.218 4.568 4.350 -0.000 0.000 0.256 69 T C 1.807 176.511 174.700 0.006 0.000 0.970 69 T CA -0.283 61.832 62.100 0.025 0.000 1.010 69 T CB -0.305 68.598 68.868 0.059 0.000 1.151 69 T HN -0.019 nan 8.240 nan 0.000 0.479 70 I N 2.104 122.652 120.570 -0.037 0.000 2.091 70 I HA -0.249 3.921 4.170 -0.000 0.000 0.239 70 I C 2.725 178.804 176.117 -0.063 0.000 1.061 70 I CA 1.841 63.108 61.300 -0.054 0.000 1.317 70 I CB -0.370 37.583 38.000 -0.078 0.000 1.031 70 I HN 0.232 nan 8.210 nan 0.000 0.401 71 K N 0.418 120.764 120.400 -0.090 0.000 2.059 71 K HA -0.251 4.069 4.320 -0.000 0.000 0.212 71 K C 2.231 178.786 176.600 -0.075 0.000 1.050 71 K CA 1.708 57.922 56.287 -0.122 0.000 0.927 71 K CB -0.315 32.121 32.500 -0.106 0.000 0.714 71 K HN 0.276 nan 8.250 nan 0.000 0.447 72 R N 0.096 120.556 120.500 -0.067 0.000 2.103 72 R HA -0.183 4.157 4.340 -0.000 0.000 0.242 72 R C 2.383 178.647 176.300 -0.061 0.000 1.142 72 R CA 1.594 57.630 56.100 -0.106 0.000 0.960 72 R CB -0.390 29.789 30.300 -0.203 0.000 0.858 72 R HN 0.272 nan 8.270 nan 0.000 0.439 73 A N 0.996 123.823 122.820 0.012 0.000 1.929 73 A HA -0.112 4.208 4.320 -0.000 0.000 0.216 73 A C 2.009 179.642 177.584 0.082 0.000 1.176 73 A CA 0.831 52.910 52.037 0.070 0.000 0.628 73 A CB -0.231 18.825 19.000 0.093 0.000 0.816 73 A HN 0.249 nan 8.150 nan 0.000 0.444 74 R N -0.178 120.359 120.500 0.062 0.000 2.120 74 R HA -0.034 4.306 4.340 -0.000 0.000 0.234 74 R C 1.766 178.316 176.300 0.415 0.000 1.123 74 R CA 1.547 57.742 56.100 0.159 0.000 0.975 74 R CB -0.531 29.660 30.300 -0.181 0.000 0.866 74 R HN 0.527 nan 8.270 nan 0.000 0.446 75 I N 0.661 121.388 120.570 0.261 0.000 2.439 75 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 75 I C 1.670 177.854 176.117 0.111 0.000 1.139 75 I CA 0.699 62.135 61.300 0.227 0.000 1.438 75 I CB -0.076 37.991 38.000 0.112 0.000 1.085 75 I HN 0.135 nan 8.210 nan 0.000 0.427 76 L N 0.648 121.921 121.223 0.083 0.000 2.610 76 L HA 0.067 4.407 4.340 -0.000 0.000 0.232 76 L C 1.837 178.747 176.870 0.066 0.000 1.149 76 L CA 1.363 56.238 54.840 0.058 0.000 0.872 76 L CB -1.350 40.745 42.059 0.061 0.000 0.992 76 L HN 0.513 nan 8.230 nan 0.000 0.447 77 G N -0.441 108.415 108.800 0.094 0.000 2.304 77 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.252 77 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.252 77 G C 1.284 176.233 174.900 0.081 0.000 1.014 77 G CA 0.672 45.818 45.100 0.077 0.000 0.619 77 G HN 0.362 nan 8.290 nan 0.000 0.525 78 L N -0.012 121.258 121.223 0.080 0.000 1.956 78 L HA 0.070 4.410 4.340 -0.000 0.000 0.216 78 L C 1.941 178.855 176.870 0.073 0.000 1.073 78 L CA 1.236 56.117 54.840 0.070 0.000 0.762 78 L CB -0.567 41.537 42.059 0.075 0.000 0.889 78 L HN 0.274 nan 8.230 nan 0.000 0.433 79 L N 0.431 121.704 121.223 0.084 0.000 2.375 79 L HA 0.240 4.580 4.340 -0.000 0.000 0.271 79 L C -1.835 175.111 176.870 0.126 0.000 1.107 79 L CA -1.886 53.000 54.840 0.077 0.000 0.806 79 L CB 0.959 43.044 42.059 0.043 0.000 1.146 79 L HN -0.074 nan 8.230 nan 0.000 0.447 80 P HA 0.082 nan 4.420 nan 0.000 0.279 80 P C -0.179 177.264 177.300 0.239 0.000 1.282 80 P CA -0.058 63.145 63.100 0.172 0.000 0.788 80 P CB 0.955 32.718 31.700 0.105 0.000 1.139 81 F N -2.008 117.947 119.950 0.008 0.000 2.667 81 F HA 0.256 4.783 4.527 0.000 0.000 0.288 81 F C 1.226 177.031 175.800 0.008 0.000 1.086 81 F CA 0.712 58.717 58.000 0.007 0.000 1.297 81 F CB 0.536 39.538 39.000 0.004 0.000 1.059 81 F HN 0.318 nan 8.300 nan 0.000 0.624 82 T N -0.052 114.617 114.554 0.191 0.000 2.774 82 T HA 0.428 4.778 4.350 -0.000 0.000 0.325 82 T C -2.315 172.433 174.700 0.080 0.000 1.753 82 T CA -0.587 61.577 62.100 0.106 0.000 1.024 82 T CB 1.287 70.216 68.868 0.103 0.000 1.628 82 T HN 0.187 nan 8.240 nan 0.000 0.497 83 E N 2.197 122.428 120.200 0.053 0.000 2.558 83 E HA 0.279 4.629 4.350 -0.000 0.000 0.345 83 E C -0.997 175.620 176.600 0.029 0.000 0.928 83 E CA -1.219 55.204 56.400 0.039 0.000 0.774 83 E CB 0.687 30.409 29.700 0.037 0.000 1.462 83 E HN 0.307 nan 8.360 nan 0.000 0.387 84 K N 1.790 122.205 120.400 0.025 0.000 2.586 84 K HA -0.016 4.304 4.320 -0.000 0.000 0.280 84 K C 0.456 177.065 176.600 0.015 0.000 0.972 84 K CA -0.159 56.140 56.287 0.019 0.000 1.040 84 K CB 0.355 32.864 32.500 0.016 0.000 0.870 84 K HN 0.622 nan 8.250 nan 0.000 0.497 85 L N 2.847 124.078 121.223 0.013 0.000 2.516 85 L HA -0.072 4.268 4.340 -0.000 0.000 0.288 85 L C -0.566 176.309 176.870 0.008 0.000 1.246 85 L CA 0.495 55.341 54.840 0.009 0.000 0.844 85 L CB 0.553 42.617 42.059 0.008 0.000 1.106 85 L HN 0.292 nan 8.230 nan 0.000 0.509 86 V N 5.176 125.094 119.914 0.006 0.000 2.680 86 V HA 0.557 4.677 4.120 -0.000 0.000 0.309 86 V C 0.018 176.114 176.094 0.003 0.000 1.052 86 V CA -0.980 61.323 62.300 0.005 0.000 0.908 86 V CB 1.353 33.179 31.823 0.004 0.000 1.001 86 V HN 0.845 nan 8.190 nan 0.000 0.431 87 R N 2.667 123.169 120.500 0.003 0.000 2.288 87 R HA -0.118 4.222 4.340 -0.000 0.000 0.345 87 R C -0.893 175.409 176.300 0.002 0.000 1.094 87 R CA 0.338 56.439 56.100 0.002 0.000 0.897 87 R CB -0.349 29.951 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