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 2x9t_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 0.000 176.595 176.600 -0.008 0.000 0.000 19 K CA 0.000 56.285 56.287 -0.003 0.000 0.000 19 K CB 0.000 32.498 32.500 -0.004 0.000 0.000 20 A N 1.192 124.008 122.820 -0.007 0.000 2.068 20 A HA 0.473 4.793 4.320 0.000 0.000 0.274 20 A C -1.891 175.685 177.584 -0.013 0.000 0.977 20 A CA -0.894 51.134 52.037 -0.015 0.000 0.824 20 A CB 0.544 19.528 19.000 -0.026 0.000 0.867 20 A HN -0.066 nan 8.150 nan 0.000 0.338 21 K N 2.757 123.153 120.400 -0.007 0.000 2.394 21 K HA 0.468 4.788 4.320 0.000 0.000 0.260 21 K C 1.072 177.668 176.600 -0.006 0.000 0.967 21 K CA -0.635 55.657 56.287 0.007 0.000 0.855 21 K CB 1.604 34.122 32.500 0.030 0.000 1.101 21 K HN 0.538 nan 8.250 nan 0.000 0.433 22 V N 2.624 122.511 119.914 -0.045 0.000 2.594 22 V HA -0.256 3.864 4.120 0.000 0.000 0.253 22 V C 2.416 178.532 176.094 0.037 0.000 1.069 22 V CA 1.720 63.932 62.300 -0.147 0.000 1.082 22 V CB -0.415 31.108 31.823 -0.500 0.000 0.680 22 V HN 0.750 nan 8.190 nan 0.000 0.469 23 K N 0.636 121.146 120.400 0.184 0.000 2.026 23 K HA -0.194 4.126 4.320 0.000 0.000 0.208 23 K C 2.233 178.957 176.600 0.208 0.000 1.048 23 K CA 1.692 58.156 56.287 0.295 0.000 0.929 23 K CB -0.345 32.281 32.500 0.210 0.000 0.713 23 K HN 0.425 nan 8.250 nan 0.000 0.439 24 A N 0.457 123.344 122.820 0.112 0.000 1.898 24 A HA -0.079 4.241 4.320 0.000 0.000 0.216 24 A C 1.688 179.317 177.584 0.075 0.000 1.181 24 A CA 1.846 53.928 52.037 0.076 0.000 0.620 24 A CB -0.769 18.257 19.000 0.043 0.000 0.819 24 A HN 0.421 nan 8.150 nan 0.000 0.442 25 T N 0.563 115.148 114.554 0.052 0.000 3.829 25 T HA 0.438 4.788 4.350 0.000 0.000 0.251 25 T C -0.208 174.519 174.700 0.045 0.000 1.030 25 T CA 0.596 62.708 62.100 0.020 0.000 0.954 25 T CB -1.104 67.743 68.868 -0.036 0.000 1.120 25 T HN 0.283 nan 8.240 nan 0.000 0.633 26 L N -0.804 120.499 121.223 0.133 0.000 2.612 26 L HA 0.507 4.847 4.340 0.000 0.000 0.256 26 L C 0.880 177.904 176.870 0.255 0.000 0.949 26 L CA -1.294 53.675 54.840 0.214 0.000 0.867 26 L CB 1.571 43.828 42.059 0.330 0.000 1.417 26 L HN 0.269 nan 8.230 nan 0.000 0.414 27 G N 0.412 109.344 108.800 0.220 0.000 2.467 27 G HA2 0.118 4.078 3.960 0.000 0.000 0.243 27 G HA3 0.118 4.078 3.960 0.000 0.000 0.243 27 G C -0.184 174.792 174.900 0.127 0.000 1.521 27 G CA -0.329 44.859 45.100 0.146 0.000 1.055 27 G HN 0.688 nan 8.290 nan 0.000 0.553 28 E N 0.785 121.017 120.200 0.054 0.000 1.856 28 E HA 0.274 4.624 4.350 0.000 0.000 0.263 28 E C -0.744 175.862 176.600 0.009 0.000 1.137 28 E CA -0.206 56.169 56.400 -0.041 0.000 1.007 28 E CB 0.049 29.729 29.700 -0.033 0.000 1.117 28 E HN 0.330 nan 8.360 nan 0.000 0.438 29 F N -0.364 119.599 119.950 0.022 0.000 2.450 29 F HA 0.540 5.067 4.527 -0.000 0.000 0.328 29 F C -0.170 175.633 175.800 0.005 0.000 1.068 29 F CA -1.821 56.190 58.000 0.019 0.000 1.007 29 F CB 0.909 39.935 39.000 0.044 0.000 1.251 29 F HN -0.072 nan 8.300 nan 0.000 0.492 30 D N 3.035 123.597 120.400 0.270 0.000 2.441 30 D HA 0.239 4.879 4.640 0.000 0.000 0.231 30 D C -0.135 176.300 176.300 0.224 0.000 1.073 30 D CA -0.606 53.477 54.000 0.140 0.000 0.850 30 D CB 0.797 41.630 40.800 0.055 0.000 1.062 30 D HN 0.793 nan 8.370 nan 0.000 0.524 31 L N 1.861 123.227 121.223 0.239 0.000 2.650 31 L HA 0.465 4.805 4.340 0.000 0.000 0.239 31 L C 0.815 177.715 176.870 0.051 0.000 1.412 31 L CA -0.213 54.713 54.840 0.144 0.000 1.219 31 L CB -0.146 41.977 42.059 0.106 0.000 1.534 31 L HN 0.267 nan 8.230 nan 0.000 0.430 32 R N -0.615 119.917 120.500 0.053 0.000 2.646 32 R HA 0.093 4.433 4.340 0.000 0.000 0.226 32 R C 0.109 176.435 176.300 0.044 0.000 0.928 32 R CA -0.209 55.924 56.100 0.054 0.000 1.010 32 R CB 0.533 30.857 30.300 0.040 0.000 1.516 32 R HN 0.442 nan 8.270 nan 0.000 0.621 33 D N 0.868 121.248 120.400 -0.035 0.000 2.383 33 D HA -0.054 4.586 4.640 0.000 0.000 0.245 33 D C 0.442 176.626 176.300 -0.193 0.000 1.263 33 D CA -0.271 53.606 54.000 -0.205 0.000 0.936 33 D CB 0.345 41.049 40.800 -0.160 0.000 1.053 33 D HN 0.310 nan 8.370 nan 0.000 0.507 34 Y N 1.796 122.092 120.300 -0.007 0.000 2.688 34 Y HA 0.121 4.671 4.550 0.000 0.000 0.311 34 Y C 0.851 176.741 175.900 -0.017 0.000 1.185 34 Y CA 0.031 58.120 58.100 -0.018 0.000 1.336 34 Y CB -0.251 38.198 38.460 -0.019 0.000 1.015 34 Y HN 0.143 nan 8.280 nan 0.000 0.522 35 R N 1.207 121.581 120.500 -0.210 0.000 2.997 35 R HA 0.260 4.600 4.340 0.000 0.000 0.358 35 R C -0.768 175.486 176.300 -0.076 0.000 1.191 35 R CA -0.058 55.982 56.100 -0.101 0.000 1.113 35 R CB -0.305 29.902 30.300 -0.155 0.000 1.433 35 R HN 0.421 nan 8.270 nan 0.000 0.584 36 N N 0.607 119.276 118.700 -0.053 0.000 2.723 36 N HA 0.016 4.756 4.740 0.000 0.000 0.290 36 N C 1.314 176.805 175.510 -0.031 0.000 1.882 36 N CA -0.251 52.773 53.050 -0.044 0.000 0.851 36 N CB 1.406 39.865 38.487 -0.047 0.000 1.234 36 N HN -0.023 nan 8.380 nan 0.000 0.491 37 V N -0.711 119.191 119.914 -0.021 0.000 2.282 37 V HA -0.397 3.723 4.120 0.000 0.000 0.241 37 V C 1.735 177.815 176.094 -0.024 0.000 1.005 37 V CA 1.623 63.913 62.300 -0.017 0.000 1.033 37 V CB -0.782 31.032 31.823 -0.014 0.000 0.677 37 V HN 0.452 nan 8.190 nan 0.000 0.494 38 E N 0.333 120.515 120.200 -0.030 0.000 2.236 38 E HA -0.227 4.123 4.350 0.000 0.000 0.205 38 E C 2.067 178.630 176.600 -0.062 0.000 1.028 38 E CA 1.882 58.257 56.400 -0.043 0.000 0.827 38 E CB -0.579 29.097 29.700 -0.040 0.000 0.735 38 E HN 0.689 nan 8.360 nan 0.000 0.470 39 V N 1.069 120.945 119.914 -0.064 0.000 2.229 39 V HA -0.261 3.859 4.120 0.000 0.000 0.243 39 V C 2.322 178.389 176.094 -0.044 0.000 1.042 39 V CA 1.735 63.971 62.300 -0.107 0.000 1.000 39 V CB -0.596 31.155 31.823 -0.119 0.000 0.637 39 V HN 0.227 nan 8.190 nan 0.000 0.446 40 L N -0.151 121.082 121.223 0.017 0.000 2.093 40 L HA -0.140 4.200 4.340 0.000 0.000 0.208 40 L C 2.562 179.535 176.870 0.171 0.000 1.085 40 L CA 1.474 56.404 54.840 0.150 0.000 0.755 40 L CB -0.666 41.410 42.059 0.029 0.000 0.904 40 L HN 0.296 nan 8.230 nan 0.000 0.435 41 K N 0.954 121.378 120.400 0.040 0.000 2.228 41 K HA -0.236 4.084 4.320 0.000 0.000 0.205 41 K C 2.102 178.685 176.600 -0.029 0.000 1.045 41 K CA 1.441 57.729 56.287 0.002 0.000 0.931 41 K CB -0.234 32.251 32.500 -0.025 0.000 0.727 41 K HN 0.086 nan 8.250 nan 0.000 0.458 42 R N -1.135 119.309 120.500 -0.093 0.000 2.307 42 R HA 0.018 4.358 4.340 0.000 0.000 0.199 42 R C 0.836 176.912 176.300 -0.373 0.000 1.000 42 R CA 0.516 56.467 56.100 -0.248 0.000 1.023 42 R CB -0.007 30.075 30.300 -0.364 0.000 0.908 42 R HN 0.213 nan 8.270 nan 0.000 0.473 43 F N -0.340 119.566 119.950 -0.073 0.000 2.698 43 F HA 0.117 4.644 4.527 0.000 0.000 0.295 43 F C 0.441 176.219 175.800 -0.036 0.000 1.124 43 F CA -0.238 57.733 58.000 -0.049 0.000 1.426 43 F CB 0.243 39.213 39.000 -0.050 0.000 1.120 43 F HN -0.113 nan 8.300 nan 0.000 0.583 44 L N -0.654 120.623 121.223 0.090 0.000 2.468 44 L HA 0.301 4.641 4.340 0.000 0.000 0.254 44 L C 0.848 177.725 176.870 0.010 0.000 1.171 44 L CA -0.211 54.656 54.840 0.045 0.000 0.809 44 L CB 0.625 42.694 42.059 0.017 0.000 1.155 44 L HN 0.012 nan 8.230 nan 0.000 0.473 45 S N -1.267 114.439 115.700 0.009 0.000 2.721 45 S HA 0.374 4.844 4.470 0.000 0.000 0.296 45 S C 0.687 175.285 174.600 -0.004 0.000 1.093 45 S CA -0.609 57.590 58.200 -0.001 0.000 0.959 45 S CB 0.598 63.802 63.200 0.006 0.000 1.301 45 S HN 0.522 nan 8.310 nan 0.000 0.550 46 E N 0.634 120.831 120.200 -0.004 0.000 2.268 46 E HA -0.040 4.310 4.350 0.000 0.000 0.195 46 E C 1.329 177.932 176.600 0.004 0.000 0.995 46 E CA 1.354 57.752 56.400 -0.003 0.000 0.836 46 E CB -0.548 29.150 29.700 -0.003 0.000 0.763 46 E HN 0.732 nan 8.360 nan 0.000 0.491 47 T N -1.280 113.280 114.554 0.009 0.000 3.044 47 T HA 0.234 4.584 4.350 0.000 0.000 0.250 47 T C 1.344 176.057 174.700 0.022 0.000 1.081 47 T CA 0.652 62.762 62.100 0.016 0.000 1.040 47 T CB 0.742 69.621 68.868 0.019 0.000 0.962 47 T HN 0.356 nan 8.240 nan 0.000 0.506 48 G N 1.880 110.690 108.800 0.017 0.000 2.179 48 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 48 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 48 G C 0.092 175.002 174.900 0.017 0.000 0.990 48 G CA -0.434 44.675 45.100 0.015 0.000 0.646 48 G HN 0.460 nan 8.290 nan 0.000 0.517 49 K N 0.358 120.773 120.400 0.025 0.000 2.230 49 K HA 0.447 4.767 4.320 0.000 0.000 0.253 49 K C 0.692 177.311 176.600 0.031 0.000 1.008 49 K CA -0.433 55.872 56.287 0.030 0.000 0.910 49 K CB 0.746 33.265 32.500 0.032 0.000 0.994 49 K HN 0.088 nan 8.250 nan 0.000 0.495 50 I N 2.735 123.326 120.570 0.034 0.000 2.441 50 I HA 0.080 4.250 4.170 0.000 0.000 0.287 50 I C 0.482 176.633 176.117 0.057 0.000 1.049 50 I CA -0.146 61.181 61.300 0.046 0.000 1.381 50 I CB 0.084 38.103 38.000 0.031 0.000 1.409 50 I HN 0.409 nan 8.210 nan 0.000 0.523 51 L N 7.831 129.106 121.223 0.086 0.000 2.371 51 L HA 0.298 4.638 4.340 0.000 0.000 0.272 51 L C -1.762 175.157 176.870 0.083 0.000 1.124 51 L CA -1.399 53.490 54.840 0.082 0.000 0.816 51 L CB 0.466 42.579 42.059 0.091 0.000 1.129 51 L HN 0.394 nan 8.230 nan 0.000 0.448 52 P HA 0.031 nan 4.420 nan 0.000 0.278 52 P C 0.172 177.511 177.300 0.065 0.000 1.268 52 P CA -0.033 63.099 63.100 0.052 0.000 0.813 52 P CB 0.477 32.200 31.700 0.039 0.000 1.180 53 R N -0.527 120.004 120.500 0.053 0.000 2.189 53 R HA 0.104 4.444 4.340 0.000 0.000 0.203 53 R C 1.632 177.964 176.300 0.053 0.000 1.012 53 R CA 0.466 56.601 56.100 0.058 0.000 1.015 53 R CB -0.088 30.238 30.300 0.043 0.000 0.938 53 R HN 0.337 nan 8.270 nan 0.000 0.472 54 R N 0.536 121.061 120.500 0.041 0.000 2.389 54 R HA 0.052 4.392 4.340 0.000 0.000 0.210 54 R C 0.887 177.208 176.300 0.034 0.000 1.157 54 R CA 0.446 56.565 56.100 0.033 0.000 1.169 54 R CB 0.170 30.485 30.300 0.025 0.000 1.004 54 R HN 0.029 nan 8.270 nan 0.000 0.482 55 R N -2.172 118.357 120.500 0.047 0.000 3.054 55 R HA -0.010 4.330 4.340 0.000 0.000 0.112 55 R C 1.933 178.273 176.300 0.067 0.000 0.821 55 R CA 1.306 57.431 56.100 0.042 0.000 2.011 55 R CB -0.483 29.837 30.300 0.034 0.000 1.632 55 R HN 0.267 nan 8.270 nan 0.000 0.493 56 T N -1.598 113.031 114.554 0.124 0.000 2.904 56 T HA 0.050 4.400 4.350 0.000 0.000 0.267 56 T C 1.489 176.307 174.700 0.198 0.000 1.059 56 T CA 1.586 63.827 62.100 0.235 0.000 1.137 56 T CB -0.099 68.966 68.868 0.328 0.000 0.879 56 T HN 0.455 nan 8.240 nan 0.000 0.467 57 G N 0.928 109.803 108.800 0.125 0.000 2.155 57 G HA2 -0.189 3.771 3.960 0.000 0.000 0.257 57 G HA3 -0.189 3.771 3.960 0.000 0.000 0.257 57 G C -0.144 174.816 174.900 0.101 0.000 0.983 57 G CA 0.230 45.388 45.100 0.097 0.000 0.676 57 G HN 0.611 nan 8.290 nan 0.000 0.528 58 L N 1.498 122.790 121.223 0.116 0.000 2.418 58 L HA 0.616 4.956 4.340 0.000 0.000 0.265 58 L C 1.472 178.370 176.870 0.046 0.000 1.143 58 L CA 0.531 55.421 54.840 0.084 0.000 0.809 58 L CB 1.296 43.401 42.059 0.076 0.000 1.124 58 L HN 0.491 nan 8.230 nan 0.000 0.456 59 S N 1.146 116.862 115.700 0.026 0.000 2.634 59 S HA 0.483 4.953 4.470 0.000 0.000 0.261 59 S C 1.262 175.868 174.600 0.010 0.000 1.271 59 S CA -0.145 58.063 58.200 0.015 0.000 0.985 59 S CB 0.738 63.941 63.200 0.005 0.000 0.968 59 S HN 0.742 nan 8.310 nan 0.000 0.568 60 A N 1.629 124.453 122.820 0.007 0.000 1.848 60 A HA -0.187 4.133 4.320 0.000 0.000 0.217 60 A C 2.118 179.702 177.584 0.000 0.000 1.220 60 A CA 2.290 54.330 52.037 0.005 0.000 0.645 60 A CB -1.562 17.440 19.000 0.003 0.000 0.842 60 A HN 0.992 nan 8.150 nan 0.000 0.451 61 K N -0.020 120.378 120.400 -0.003 0.000 1.981 61 K HA -0.305 4.015 4.320 0.000 0.000 0.228 61 K C 2.093 178.686 176.600 -0.012 0.000 1.050 61 K CA 2.454 58.736 56.287 -0.008 0.000 1.001 61 K CB -0.505 31.989 32.500 -0.010 0.000 0.738 61 K HN 0.724 nan 8.250 nan 0.000 0.447 62 E N 0.197 120.387 120.200 -0.016 0.000 2.208 62 E HA -0.345 4.005 4.350 0.000 0.000 0.202 62 E C 2.060 178.643 176.600 -0.029 0.000 1.014 62 E CA 1.651 58.036 56.400 -0.024 0.000 0.819 62 E CB -0.367 29.317 29.700 -0.028 0.000 0.735 62 E HN 0.373 nan 8.360 nan 0.000 0.469 63 Q N 1.409 121.199 119.800 -0.015 0.000 2.234 63 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 63 Q C 1.935 177.920 176.000 -0.025 0.000 0.980 63 Q CA 1.805 57.599 55.803 -0.016 0.000 0.869 63 Q CB 0.002 28.743 28.738 0.005 0.000 0.912 63 Q HN 0.376 nan 8.270 nan 0.000 0.436 64 R N -0.537 119.951 120.500 -0.019 0.000 2.052 64 R HA 0.107 4.447 4.340 0.000 0.000 0.224 64 R C 2.426 178.711 176.300 -0.025 0.000 1.149 64 R CA 1.265 57.355 56.100 -0.017 0.000 0.962 64 R CB -0.446 29.849 30.300 -0.009 0.000 0.856 64 R HN 0.327 nan 8.270 nan 0.000 0.433 65 I N 1.667 122.223 120.570 -0.024 0.000 2.367 65 I HA -0.320 3.850 4.170 0.000 0.000 0.256 65 I C 2.385 178.480 176.117 -0.037 0.000 1.132 65 I CA 0.969 62.256 61.300 -0.021 0.000 1.397 65 I CB -0.479 37.511 38.000 -0.018 0.000 1.074 65 I HN 0.152 nan 8.210 nan 0.000 0.435 66 L N 1.510 122.691 121.223 -0.071 0.000 1.971 66 L HA -0.031 4.309 4.340 0.000 0.000 0.208 66 L C 2.721 179.532 176.870 -0.098 0.000 1.083 66 L CA 2.194 56.954 54.840 -0.133 0.000 0.753 66 L CB -1.048 40.867 42.059 -0.241 0.000 0.893 66 L HN 0.140 nan 8.230 nan 0.000 0.436 67 A N -0.462 122.313 122.820 -0.075 0.000 1.940 67 A HA -0.357 3.963 4.320 0.000 0.000 0.221 67 A C 2.345 179.911 177.584 -0.030 0.000 1.190 67 A CA 2.480 54.491 52.037 -0.043 0.000 0.647 67 A CB -0.839 18.148 19.000 -0.021 0.000 0.821 67 A HN 0.515 nan 8.150 nan 0.000 0.457 68 K N -0.523 119.863 120.400 -0.023 0.000 2.044 68 K HA -0.140 4.180 4.320 0.000 0.000 0.210 68 K C 2.150 178.744 176.600 -0.011 0.000 1.049 68 K CA 2.277 58.557 56.287 -0.013 0.000 0.927 68 K CB -0.614 31.882 32.500 -0.007 0.000 0.713 68 K HN 0.712 nan 8.250 nan 0.000 0.443 69 T N -1.648 112.904 114.554 -0.003 0.000 3.043 69 T HA 0.068 4.418 4.350 0.000 0.000 0.263 69 T C 1.909 176.614 174.700 0.009 0.000 1.094 69 T CA 0.711 62.829 62.100 0.029 0.000 1.127 69 T CB -0.275 68.635 68.868 0.070 0.000 0.905 69 T HN 0.099 nan 8.240 nan 0.000 0.490 70 I N 1.177 121.728 120.570 -0.030 0.000 2.202 70 I HA -0.119 4.051 4.170 0.000 0.000 0.242 70 I C 2.744 178.813 176.117 -0.080 0.000 1.091 70 I CA 1.283 62.553 61.300 -0.050 0.000 1.368 70 I CB -0.352 37.615 38.000 -0.055 0.000 1.058 70 I HN 0.172 nan 8.210 nan 0.000 0.410 71 K N 0.731 121.090 120.400 -0.068 0.000 2.103 71 K HA -0.181 4.139 4.320 0.000 0.000 0.207 71 K C 2.274 178.828 176.600 -0.077 0.000 1.048 71 K CA 1.371 57.612 56.287 -0.077 0.000 0.930 71 K CB -0.161 32.333 32.500 -0.009 0.000 0.716 71 K HN 0.289 nan 8.250 nan 0.000 0.444 72 R N 0.312 120.777 120.500 -0.057 0.000 2.082 72 R HA -0.153 4.187 4.340 0.000 0.000 0.234 72 R C 2.455 178.714 176.300 -0.068 0.000 1.136 72 R CA 1.534 57.586 56.100 -0.081 0.000 0.935 72 R CB -0.588 29.634 30.300 -0.131 0.000 0.842 72 R HN 0.204 nan 8.270 nan 0.000 0.430 73 A N 1.668 124.472 122.820 -0.027 0.000 1.940 73 A HA -0.215 4.105 4.320 0.000 0.000 0.219 73 A C 2.125 179.656 177.584 -0.088 0.000 1.176 73 A CA 1.542 53.575 52.037 -0.008 0.000 0.631 73 A CB -0.481 18.526 19.000 0.013 0.000 0.814 73 A HN 0.315 nan 8.150 nan 0.000 0.446 74 R N -0.441 119.928 120.500 -0.220 0.000 2.120 74 R HA -0.033 4.307 4.340 0.000 0.000 0.234 74 R C 1.876 178.058 176.300 -0.196 0.000 1.123 74 R CA 1.525 57.337 56.100 -0.481 0.000 0.975 74 R CB -0.530 29.092 30.300 -1.130 0.000 0.866 74 R HN 0.559 nan 8.270 nan 0.000 0.446 75 I N 0.803 121.365 120.570 -0.012 0.000 2.353 75 I HA -0.190 3.980 4.170 0.000 0.000 0.248 75 I C 1.510 177.676 176.117 0.082 0.000 1.119 75 I CA 0.781 62.168 61.300 0.146 0.000 1.417 75 I CB -0.098 37.958 38.000 0.093 0.000 1.078 75 I HN 0.120 nan 8.210 nan 0.000 0.421 76 L N 0.987 122.227 121.223 0.027 0.000 2.650 76 L HA 0.082 4.422 4.340 0.000 0.000 0.235 76 L C 1.594 178.488 176.870 0.040 0.000 1.149 76 L CA 0.981 55.842 54.840 0.034 0.000 0.887 76 L CB -1.799 40.286 42.059 0.044 0.000 1.021 76 L HN 0.511 nan 8.230 nan 0.000 0.441 77 G N -0.008 108.819 108.800 0.045 0.000 2.203 77 G HA2 -0.316 3.644 3.960 0.000 0.000 0.263 77 G HA3 -0.316 3.644 3.960 0.000 0.000 0.263 77 G C 1.078 175.987 174.900 0.015 0.000 1.012 77 G CA 0.729 45.857 45.100 0.048 0.000 0.749 77 G HN 0.453 nan 8.290 nan 0.000 0.512 78 L N -1.483 119.736 121.223 -0.006 0.000 2.298 78 L HA 0.382 4.722 4.340 0.000 0.000 0.209 78 L C 1.341 178.190 176.870 -0.035 0.000 1.084 78 L CA 0.529 55.363 54.840 -0.008 0.000 0.816 78 L CB -0.026 42.038 42.059 0.008 0.000 0.967 78 L HN 0.172 nan 8.230 nan 0.000 0.460 79 L N 1.857 123.029 121.223 -0.084 0.000 2.333 79 L HA 0.426 4.766 4.340 0.000 0.000 0.280 79 L C -2.233 174.527 176.870 -0.184 0.000 1.004 79 L CA -1.991 52.777 54.840 -0.119 0.000 0.820 79 L CB 1.808 43.783 42.059 -0.140 0.000 1.247 79 L HN -0.203 nan 8.230 nan 0.000 0.416 80 P HA 0.010 nan 4.420 nan 0.000 0.270 80 P C 0.074 177.300 177.300 -0.124 0.000 1.223 80 P CA 0.030 63.101 63.100 -0.049 0.000 0.785 80 P CB 0.783 32.487 31.700 0.007 0.000 0.923 81 F N -0.514 119.441 119.950 0.010 0.000 2.698 81 F HA 0.149 4.676 4.527 -0.000 0.000 0.295 81 F C 1.663 177.469 175.800 0.009 0.000 1.124 81 F CA 0.911 58.917 58.000 0.009 0.000 1.426 81 F CB 0.525 39.528 39.000 0.006 0.000 1.120 81 F HN 0.359 nan 8.300 nan 0.000 0.583 82 T N -0.510 114.143 114.554 0.165 0.000 2.676 82 T HA 0.430 4.780 4.350 0.000 0.000 0.308 82 T C -2.185 172.555 174.700 0.068 0.000 1.740 82 T CA -0.711 61.449 62.100 0.099 0.000 0.982 82 T CB 1.329 70.256 68.868 0.099 0.000 1.724 82 T HN 0.234 nan 8.240 nan 0.000 0.497 83 E N 1.070 121.298 120.200 0.046 0.000 2.431 83 E HA 0.469 4.819 4.350 0.000 0.000 0.287 83 E C -1.708 174.907 176.600 0.025 0.000 1.032 83 E CA -1.294 55.126 56.400 0.033 0.000 0.839 83 E CB 0.923 30.638 29.700 0.025 0.000 1.218 83 E HN 0.291 nan 8.360 nan 0.000 0.424 84 K N 1.978 122.390 120.400 0.020 0.000 2.249 84 K HA 0.318 4.638 4.320 0.000 0.000 0.280 84 K C -0.224 176.383 176.600 0.011 0.000 1.033 84 K CA -0.791 55.505 56.287 0.015 0.000 0.946 84 K CB 0.608 33.116 32.500 0.013 0.000 1.005 84 K HN 0.423 nan 8.250 nan 0.000 0.469 85 L N 2.629 123.858 121.223 0.010 0.000 2.499 85 L HA 0.023 4.363 4.340 0.000 0.000 0.273 85 L C 0.239 177.112 176.870 0.005 0.000 1.195 85 L CA 0.282 55.126 54.840 0.007 0.000 0.882 85 L CB 0.100 42.163 42.059 0.006 0.000 1.133 85 L HN 0.211 nan 8.230 nan 0.000 0.483 86 V N 4.127 124.043 119.914 0.003 0.000 2.716 86 V HA 0.475 4.595 4.120 0.000 0.000 0.304 86 V C 0.581 176.676 176.094 0.001 0.000 1.053 86 V CA -0.986 61.316 62.300 0.002 0.000 0.984 86 V CB 1.242 33.065 31.823 0.001 0.000 1.021 86 V HN 0.796 nan 8.190 nan 0.000 0.467 87 R N 2.082 122.583 120.500 0.001 0.000 2.983 87 R HA -0.132 4.208 4.340 0.000 0.000 0.272 87 R C -0.242 176.059 176.300 0.001 0.000 0.926 87 R CA 0.249 56.349 56.100 0.001 0.000 0.667 87 R CB -0.435 29.865 30.300 -0.000 0.000 1.540 87 R HN 0.747 nan 8.270 nan 0.000 0.467 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