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 2x9r_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 1.189 124.005 122.820 -0.007 0.000 2.068 20 A HA 0.473 4.793 4.320 0.000 0.000 0.274 20 A C -1.893 175.683 177.584 -0.014 0.000 0.977 20 A CA -0.894 51.134 52.037 -0.015 0.000 0.824 20 A CB 0.547 19.531 19.000 -0.026 0.000 0.867 20 A HN -0.066 nan 8.150 nan 0.000 0.338 21 K N 2.756 123.151 120.400 -0.008 0.000 2.394 21 K HA 0.469 4.789 4.320 0.000 0.000 0.260 21 K C 1.075 177.670 176.600 -0.008 0.000 0.967 21 K CA -0.634 55.657 56.287 0.005 0.000 0.855 21 K CB 1.604 34.121 32.500 0.028 0.000 1.101 21 K HN 0.537 nan 8.250 nan 0.000 0.433 22 V N 2.630 122.515 119.914 -0.048 0.000 2.594 22 V HA -0.256 3.864 4.120 0.000 0.000 0.253 22 V C 2.418 178.530 176.094 0.030 0.000 1.069 22 V CA 1.725 63.934 62.300 -0.152 0.000 1.082 22 V CB -0.409 31.111 31.823 -0.504 0.000 0.680 22 V HN 0.751 nan 8.190 nan 0.000 0.469 23 K N 0.636 121.143 120.400 0.178 0.000 2.026 23 K HA -0.193 4.127 4.320 0.000 0.000 0.208 23 K C 2.226 178.949 176.600 0.205 0.000 1.048 23 K CA 1.693 58.156 56.287 0.293 0.000 0.929 23 K CB -0.341 32.286 32.500 0.211 0.000 0.713 23 K HN 0.426 nan 8.250 nan 0.000 0.439 24 A N 0.453 123.339 122.820 0.110 0.000 1.898 24 A HA -0.074 4.246 4.320 0.000 0.000 0.216 24 A C 1.671 179.299 177.584 0.074 0.000 1.181 24 A CA 1.814 53.896 52.037 0.075 0.000 0.620 24 A CB -0.739 18.287 19.000 0.042 0.000 0.819 24 A HN 0.417 nan 8.150 nan 0.000 0.442 25 T N 0.595 115.179 114.554 0.050 0.000 3.829 25 T HA 0.445 4.795 4.350 0.000 0.000 0.251 25 T C -0.224 174.502 174.700 0.043 0.000 1.030 25 T CA 0.594 62.705 62.100 0.019 0.000 0.954 25 T CB -1.111 67.734 68.868 -0.037 0.000 1.120 25 T HN 0.283 nan 8.240 nan 0.000 0.633 26 L N -0.805 120.496 121.223 0.130 0.000 2.612 26 L HA 0.500 4.840 4.340 0.000 0.000 0.256 26 L C 0.877 177.900 176.870 0.255 0.000 0.949 26 L CA -1.288 53.679 54.840 0.210 0.000 0.867 26 L CB 1.547 43.799 42.059 0.321 0.000 1.417 26 L HN 0.276 nan 8.230 nan 0.000 0.414 27 G N 0.431 109.363 108.800 0.219 0.000 2.467 27 G HA2 0.117 4.077 3.960 0.000 0.000 0.243 27 G HA3 0.117 4.077 3.960 0.000 0.000 0.243 27 G C -0.177 174.799 174.900 0.128 0.000 1.521 27 G CA -0.325 44.862 45.100 0.146 0.000 1.055 27 G HN 0.688 nan 8.290 nan 0.000 0.553 28 E N 0.803 121.035 120.200 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 0.010 0.000 1.137 28 E CA -0.206 56.169 56.400 -0.041 0.000 1.007 28 E CB 0.039 29.719 29.700 -0.032 0.000 1.117 28 E HN 0.330 nan 8.360 nan 0.000 0.438 29 F N -0.382 119.581 119.950 0.022 0.000 2.450 29 F HA 0.537 5.064 4.527 0.000 0.000 0.328 29 F C -0.156 175.646 175.800 0.005 0.000 1.068 29 F CA -1.821 56.190 58.000 0.019 0.000 1.007 29 F CB 0.899 39.925 39.000 0.044 0.000 1.251 29 F HN -0.074 nan 8.300 nan 0.000 0.492 30 D N 3.011 123.572 120.400 0.268 0.000 2.441 30 D HA 0.237 4.877 4.640 0.000 0.000 0.231 30 D C -0.114 176.319 176.300 0.222 0.000 1.073 30 D CA -0.606 53.477 54.000 0.138 0.000 0.850 30 D CB 0.778 41.610 40.800 0.053 0.000 1.062 30 D HN 0.792 nan 8.370 nan 0.000 0.524 31 L N 1.827 123.193 121.223 0.238 0.000 2.697 31 L HA 0.459 4.799 4.340 0.000 0.000 0.239 31 L C 0.826 177.727 176.870 0.051 0.000 1.430 31 L CA -0.208 54.719 54.840 0.145 0.000 1.193 31 L CB -0.153 41.971 42.059 0.107 0.000 1.516 31 L HN 0.260 nan 8.230 nan 0.000 0.439 32 R N -0.618 119.913 120.500 0.051 0.000 2.646 32 R HA 0.096 4.436 4.340 0.000 0.000 0.226 32 R C 0.120 176.442 176.300 0.037 0.000 0.928 32 R CA -0.207 55.924 56.100 0.051 0.000 1.010 32 R CB 0.532 30.854 30.300 0.037 0.000 1.516 32 R HN 0.437 nan 8.270 nan 0.000 0.621 33 D N 0.857 121.232 120.400 -0.042 0.000 2.383 33 D HA -0.056 4.584 4.640 0.000 0.000 0.245 33 D C 0.420 176.599 176.300 -0.201 0.000 1.263 33 D CA -0.265 53.605 54.000 -0.216 0.000 0.936 33 D CB 0.354 41.053 40.800 -0.167 0.000 1.053 33 D HN 0.307 nan 8.370 nan 0.000 0.507 34 Y N 1.802 122.097 120.300 -0.008 0.000 2.688 34 Y HA 0.131 4.681 4.550 -0.000 0.000 0.311 34 Y C 0.843 176.732 175.900 -0.018 0.000 1.185 34 Y CA 0.012 58.100 58.100 -0.019 0.000 1.336 34 Y CB -0.249 38.200 38.460 -0.019 0.000 1.015 34 Y HN 0.144 nan 8.280 nan 0.000 0.522 35 R N 1.215 121.591 120.500 -0.207 0.000 2.997 35 R HA 0.262 4.602 4.340 0.000 0.000 0.358 35 R C -0.762 175.493 176.300 -0.075 0.000 1.191 35 R CA -0.056 55.986 56.100 -0.096 0.000 1.113 35 R CB -0.312 29.898 30.300 -0.149 0.000 1.433 35 R HN 0.424 nan 8.270 nan 0.000 0.584 36 N N 0.591 119.260 118.700 -0.052 0.000 2.723 36 N HA 0.015 4.755 4.740 0.000 0.000 0.290 36 N C 1.309 176.800 175.510 -0.031 0.000 1.882 36 N CA -0.247 52.777 53.050 -0.043 0.000 0.851 36 N CB 1.407 39.866 38.487 -0.048 0.000 1.234 36 N HN -0.025 nan 8.380 nan 0.000 0.491 37 V N -0.718 119.184 119.914 -0.021 0.000 2.282 37 V HA -0.398 3.722 4.120 0.000 0.000 0.241 37 V C 1.733 177.813 176.094 -0.024 0.000 1.005 37 V CA 1.629 63.919 62.300 -0.017 0.000 1.033 37 V CB -0.784 31.030 31.823 -0.014 0.000 0.677 37 V HN 0.449 nan 8.190 nan 0.000 0.494 38 E N 0.325 120.507 120.200 -0.030 0.000 2.279 38 E HA -0.226 4.124 4.350 0.000 0.000 0.205 38 E C 2.058 178.621 176.600 -0.062 0.000 1.028 38 E CA 1.870 58.244 56.400 -0.043 0.000 0.830 38 E CB -0.575 29.101 29.700 -0.040 0.000 0.736 38 E HN 0.691 nan 8.360 nan 0.000 0.478 39 V N 1.043 120.919 119.914 -0.063 0.000 2.229 39 V HA -0.257 3.863 4.120 0.000 0.000 0.243 39 V C 2.315 178.383 176.094 -0.044 0.000 1.042 39 V CA 1.712 63.949 62.300 -0.106 0.000 1.000 39 V CB -0.590 31.162 31.823 -0.119 0.000 0.637 39 V HN 0.226 nan 8.190 nan 0.000 0.446 40 L N -0.136 121.096 121.223 0.016 0.000 2.093 40 L HA -0.139 4.201 4.340 0.000 0.000 0.208 40 L C 2.560 179.534 176.870 0.172 0.000 1.085 40 L CA 1.457 56.386 54.840 0.148 0.000 0.755 40 L CB -0.666 41.409 42.059 0.027 0.000 0.904 40 L HN 0.297 nan 8.230 nan 0.000 0.435 41 K N 0.967 121.391 120.400 0.041 0.000 2.228 41 K HA -0.235 4.085 4.320 0.000 0.000 0.205 41 K C 2.105 178.689 176.600 -0.027 0.000 1.045 41 K CA 1.442 57.731 56.287 0.003 0.000 0.931 41 K CB -0.234 32.252 32.500 -0.024 0.000 0.727 41 K HN 0.086 nan 8.250 nan 0.000 0.458 42 R N -1.127 119.319 120.500 -0.090 0.000 2.307 42 R HA 0.017 4.357 4.340 0.000 0.000 0.199 42 R C 0.840 176.925 176.300 -0.358 0.000 1.000 42 R CA 0.521 56.477 56.100 -0.240 0.000 1.023 42 R CB -0.012 30.075 30.300 -0.356 0.000 0.908 42 R HN 0.212 nan 8.270 nan 0.000 0.473 43 F N -0.334 119.573 119.950 -0.073 0.000 2.698 43 F HA 0.115 4.642 4.527 -0.000 0.000 0.295 43 F C 0.438 176.217 175.800 -0.035 0.000 1.124 43 F CA -0.228 57.742 58.000 -0.049 0.000 1.426 43 F CB 0.244 39.214 39.000 -0.050 0.000 1.120 43 F HN -0.111 nan 8.300 nan 0.000 0.583 44 L N -0.670 120.608 121.223 0.092 0.000 2.468 44 L HA 0.304 4.644 4.340 0.000 0.000 0.254 44 L C 0.843 177.721 176.870 0.012 0.000 1.171 44 L CA -0.228 54.639 54.840 0.046 0.000 0.809 44 L CB 0.648 42.718 42.059 0.018 0.000 1.155 44 L HN 0.008 nan 8.230 nan 0.000 0.473 45 S N -1.269 114.437 115.700 0.010 0.000 2.721 45 S HA 0.372 4.842 4.470 0.000 0.000 0.296 45 S C 0.692 175.290 174.600 -0.003 0.000 1.093 45 S CA -0.610 57.589 58.200 -0.001 0.000 0.959 45 S CB 0.602 63.806 63.200 0.007 0.000 1.301 45 S HN 0.523 nan 8.310 nan 0.000 0.550 46 E N 0.630 120.828 120.200 -0.003 0.000 2.268 46 E HA -0.045 4.305 4.350 0.000 0.000 0.195 46 E C 1.330 177.933 176.600 0.005 0.000 0.995 46 E CA 1.374 57.773 56.400 -0.002 0.000 0.836 46 E CB -0.556 29.142 29.700 -0.003 0.000 0.763 46 E HN 0.734 nan 8.360 nan 0.000 0.491 47 T N -1.301 113.258 114.554 0.010 0.000 3.044 47 T HA 0.236 4.586 4.350 0.000 0.000 0.250 47 T C 1.339 176.053 174.700 0.022 0.000 1.081 47 T CA 0.648 62.758 62.100 0.016 0.000 1.040 47 T CB 0.750 69.629 68.868 0.019 0.000 0.962 47 T HN 0.355 nan 8.240 nan 0.000 0.506 48 G N 1.887 110.697 108.800 0.017 0.000 2.179 48 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 48 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 48 G C 0.091 175.001 174.900 0.018 0.000 0.990 48 G CA -0.431 44.678 45.100 0.015 0.000 0.646 48 G HN 0.461 nan 8.290 nan 0.000 0.517 49 K N 0.375 120.791 120.400 0.025 0.000 2.230 49 K HA 0.450 4.770 4.320 0.000 0.000 0.253 49 K C 0.710 177.329 176.600 0.032 0.000 1.008 49 K CA -0.444 55.861 56.287 0.031 0.000 0.910 49 K CB 0.752 33.271 32.500 0.032 0.000 0.994 49 K HN 0.091 nan 8.250 nan 0.000 0.495 50 I N 2.722 123.313 120.570 0.035 0.000 2.474 50 I HA 0.080 4.250 4.170 0.000 0.000 0.287 50 I C 0.479 176.630 176.117 0.057 0.000 1.048 50 I CA -0.141 61.186 61.300 0.046 0.000 1.383 50 I CB 0.077 38.096 38.000 0.032 0.000 1.412 50 I HN 0.409 nan 8.210 nan 0.000 0.531 51 L N 7.749 129.024 121.223 0.087 0.000 2.350 51 L HA 0.306 4.646 4.340 0.000 0.000 0.275 51 L C -1.776 175.144 176.870 0.083 0.000 1.099 51 L CA -1.413 53.477 54.840 0.082 0.000 0.808 51 L CB 0.510 42.623 42.059 0.090 0.000 1.149 51 L HN 0.393 nan 8.230 nan 0.000 0.442 52 P HA 0.026 nan 4.420 nan 0.000 0.276 52 P C 0.173 177.513 177.300 0.066 0.000 1.264 52 P CA -0.022 63.109 63.100 0.052 0.000 0.815 52 P CB 0.478 32.201 31.700 0.039 0.000 1.121 53 R N -0.480 120.052 120.500 0.053 0.000 2.189 53 R HA 0.099 4.439 4.340 0.000 0.000 0.203 53 R C 1.642 177.974 176.300 0.053 0.000 1.012 53 R CA 0.494 56.629 56.100 0.058 0.000 1.015 53 R CB -0.095 30.230 30.300 0.043 0.000 0.938 53 R HN 0.340 nan 8.270 nan 0.000 0.472 54 R N 0.520 121.044 120.500 0.041 0.000 2.389 54 R HA 0.052 4.392 4.340 0.000 0.000 0.210 54 R C 0.899 177.219 176.300 0.034 0.000 1.157 54 R CA 0.447 56.567 56.100 0.033 0.000 1.169 54 R CB 0.174 30.489 30.300 0.025 0.000 1.004 54 R HN 0.030 nan 8.270 nan 0.000 0.482 55 R N -2.163 118.366 120.500 0.047 0.000 3.054 55 R HA -0.009 4.331 4.340 0.000 0.000 0.112 55 R C 1.930 178.270 176.300 0.066 0.000 0.821 55 R CA 1.301 57.426 56.100 0.042 0.000 2.011 55 R CB -0.468 29.852 30.300 0.034 0.000 1.632 55 R HN 0.265 nan 8.270 nan 0.000 0.493 56 T N -1.614 113.014 114.554 0.123 0.000 2.904 56 T HA 0.051 4.401 4.350 0.000 0.000 0.267 56 T C 1.488 176.306 174.700 0.196 0.000 1.059 56 T CA 1.572 63.812 62.100 0.232 0.000 1.137 56 T CB -0.091 68.975 68.868 0.329 0.000 0.879 56 T HN 0.452 nan 8.240 nan 0.000 0.467 57 G N 0.929 109.804 108.800 0.124 0.000 2.155 57 G HA2 -0.190 3.770 3.960 0.000 0.000 0.257 57 G HA3 -0.190 3.770 3.960 0.000 0.000 0.257 57 G C -0.145 174.815 174.900 0.100 0.000 0.983 57 G CA 0.231 45.389 45.100 0.096 0.000 0.676 57 G HN 0.610 nan 8.290 nan 0.000 0.528 58 L N 1.507 122.800 121.223 0.116 0.000 2.418 58 L HA 0.615 4.955 4.340 0.000 0.000 0.265 58 L C 1.469 178.367 176.870 0.047 0.000 1.143 58 L CA 0.526 55.417 54.840 0.085 0.000 0.809 58 L CB 1.302 43.408 42.059 0.079 0.000 1.124 58 L HN 0.490 nan 8.230 nan 0.000 0.456 59 S N 1.184 116.900 115.700 0.027 0.000 2.634 59 S HA 0.479 4.949 4.470 0.000 0.000 0.261 59 S C 1.269 175.876 174.600 0.011 0.000 1.271 59 S CA -0.145 58.065 58.200 0.015 0.000 0.985 59 S CB 0.741 63.944 63.200 0.005 0.000 0.968 59 S HN 0.743 nan 8.310 nan 0.000 0.568 60 A N 1.649 124.473 122.820 0.008 0.000 1.848 60 A HA -0.189 4.131 4.320 0.000 0.000 0.217 60 A C 2.117 179.701 177.584 0.000 0.000 1.220 60 A CA 2.294 54.334 52.037 0.005 0.000 0.645 60 A CB -1.558 17.444 19.000 0.004 0.000 0.842 60 A HN 0.993 nan 8.150 nan 0.000 0.451 61 K N -0.018 120.380 120.400 -0.003 0.000 1.981 61 K HA -0.304 4.016 4.320 0.000 0.000 0.228 61 K C 2.093 178.686 176.600 -0.011 0.000 1.050 61 K CA 2.443 58.726 56.287 -0.007 0.000 1.001 61 K CB -0.508 31.986 32.500 -0.010 0.000 0.738 61 K HN 0.722 nan 8.250 nan 0.000 0.447 62 E N 0.204 120.394 120.200 -0.016 0.000 2.208 62 E HA -0.346 4.004 4.350 0.000 0.000 0.202 62 E C 2.057 178.641 176.600 -0.028 0.000 1.014 62 E CA 1.663 58.049 56.400 -0.024 0.000 0.819 62 E CB -0.369 29.314 29.700 -0.027 0.000 0.735 62 E HN 0.377 nan 8.360 nan 0.000 0.469 63 Q N 1.400 121.191 119.800 -0.015 0.000 2.234 63 Q HA -0.151 4.189 4.340 0.000 0.000 0.206 63 Q C 1.929 177.915 176.000 -0.025 0.000 0.980 63 Q CA 1.800 57.594 55.803 -0.015 0.000 0.869 63 Q CB 0.006 28.748 28.738 0.006 0.000 0.912 63 Q HN 0.377 nan 8.270 nan 0.000 0.436 64 R N -0.537 119.952 120.500 -0.019 0.000 2.052 64 R HA 0.109 4.449 4.340 0.000 0.000 0.224 64 R C 2.426 178.711 176.300 -0.024 0.000 1.149 64 R CA 1.258 57.348 56.100 -0.016 0.000 0.962 64 R CB -0.448 29.847 30.300 -0.009 0.000 0.856 64 R HN 0.324 nan 8.270 nan 0.000 0.433 65 I N 1.684 122.241 120.570 -0.023 0.000 2.367 65 I HA -0.322 3.848 4.170 0.000 0.000 0.256 65 I C 2.392 178.487 176.117 -0.037 0.000 1.132 65 I CA 0.978 62.265 61.300 -0.021 0.000 1.397 65 I CB -0.481 37.508 38.000 -0.017 0.000 1.074 65 I HN 0.152 nan 8.210 nan 0.000 0.435 66 L N 1.518 122.698 121.223 -0.071 0.000 1.971 66 L HA -0.041 4.299 4.340 0.000 0.000 0.208 66 L C 2.720 179.531 176.870 -0.098 0.000 1.083 66 L CA 2.208 56.968 54.840 -0.134 0.000 0.753 66 L CB -1.052 40.861 42.059 -0.242 0.000 0.893 66 L HN 0.142 nan 8.230 nan 0.000 0.436 67 A N -0.486 122.289 122.820 -0.075 0.000 1.940 67 A HA -0.356 3.964 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 2.472 54.482 52.037 -0.043 0.000 0.647 67 A CB -0.834 18.153 19.000 -0.021 0.000 0.821 67 A HN 0.516 nan 8.150 nan 0.000 0.457 68 K N -0.522 119.864 120.400 -0.023 0.000 2.032 68 K HA -0.136 4.184 4.320 0.000 0.000 0.209 68 K C 2.146 178.740 176.600 -0.010 0.000 1.048 68 K CA 2.256 58.536 56.287 -0.012 0.000 0.927 68 K CB -0.593 31.904 32.500 -0.006 0.000 0.712 68 K HN 0.711 nan 8.250 nan 0.000 0.441 69 T N -1.657 112.895 114.554 -0.002 0.000 3.043 69 T HA 0.073 4.423 4.350 0.000 0.000 0.263 69 T C 1.911 176.617 174.700 0.010 0.000 1.094 69 T CA 0.692 62.811 62.100 0.031 0.000 1.127 69 T CB -0.270 68.640 68.868 0.070 0.000 0.905 69 T HN 0.094 nan 8.240 nan 0.000 0.490 70 I N 1.235 121.787 120.570 -0.030 0.000 2.202 70 I HA -0.125 4.045 4.170 0.000 0.000 0.242 70 I C 2.737 178.806 176.117 -0.079 0.000 1.091 70 I CA 1.305 62.575 61.300 -0.050 0.000 1.368 70 I CB -0.361 37.606 38.000 -0.056 0.000 1.058 70 I HN 0.171 nan 8.210 nan 0.000 0.410 71 K N 0.715 121.075 120.400 -0.067 0.000 2.113 71 K HA -0.185 4.135 4.320 0.000 0.000 0.208 71 K C 2.272 178.827 176.600 -0.076 0.000 1.047 71 K CA 1.374 57.615 56.287 -0.076 0.000 0.928 71 K CB -0.169 32.326 32.500 -0.008 0.000 0.716 71 K HN 0.297 nan 8.250 nan 0.000 0.446 72 R N 0.316 120.783 120.500 -0.056 0.000 2.082 72 R HA -0.142 4.198 4.340 0.000 0.000 0.234 72 R C 2.460 178.719 176.300 -0.068 0.000 1.136 72 R CA 1.503 57.555 56.100 -0.080 0.000 0.935 72 R CB -0.573 29.651 30.300 -0.127 0.000 0.842 72 R HN 0.201 nan 8.270 nan 0.000 0.430 73 A N 1.670 124.473 122.820 -0.028 0.000 1.940 73 A HA -0.214 4.106 4.320 0.000 0.000 0.219 73 A C 2.119 179.649 177.584 -0.090 0.000 1.176 73 A CA 1.522 53.553 52.037 -0.009 0.000 0.631 73 A CB -0.477 18.530 19.000 0.013 0.000 0.814 73 A HN 0.312 nan 8.150 nan 0.000 0.446 74 R N -0.449 119.919 120.500 -0.221 0.000 2.120 74 R HA -0.029 4.311 4.340 0.000 0.000 0.234 74 R C 1.865 178.043 176.300 -0.204 0.000 1.123 74 R CA 1.517 57.325 56.100 -0.486 0.000 0.975 74 R CB -0.521 29.103 30.300 -1.127 0.000 0.866 74 R HN 0.560 nan 8.270 nan 0.000 0.446 75 I N 0.783 121.345 120.570 -0.014 0.000 2.353 75 I HA -0.187 3.983 4.170 0.000 0.000 0.248 75 I C 1.498 177.662 176.117 0.080 0.000 1.119 75 I CA 0.768 62.155 61.300 0.145 0.000 1.417 75 I CB -0.088 37.967 38.000 0.092 0.000 1.078 75 I HN 0.118 nan 8.210 nan 0.000 0.421 76 L N 0.996 122.234 121.223 0.025 0.000 2.650 76 L HA 0.088 4.428 4.340 0.000 0.000 0.235 76 L C 1.586 178.479 176.870 0.038 0.000 1.149 76 L CA 0.963 55.822 54.840 0.032 0.000 0.887 76 L CB -1.785 40.298 42.059 0.041 0.000 1.021 76 L HN 0.509 nan 8.230 nan 0.000 0.441 77 G N 0.010 108.836 108.800 0.044 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 1.076 175.985 174.900 0.014 0.000 1.012 77 G CA 0.733 45.861 45.100 0.046 0.000 0.749 77 G HN 0.453 nan 8.290 nan 0.000 0.512 78 L N -1.495 119.724 121.223 -0.007 0.000 2.298 78 L HA 0.382 4.722 4.340 0.000 0.000 0.209 78 L C 1.349 178.198 176.870 -0.036 0.000 1.084 78 L CA 0.519 55.353 54.840 -0.009 0.000 0.816 78 L CB -0.026 42.038 42.059 0.007 0.000 0.967 78 L HN 0.171 nan 8.230 nan 0.000 0.460 79 L N 1.872 123.044 121.223 -0.085 0.000 2.333 79 L HA 0.424 4.764 4.340 0.000 0.000 0.280 79 L C -2.227 174.533 176.870 -0.184 0.000 1.004 79 L CA -1.993 52.776 54.840 -0.119 0.000 0.820 79 L CB 1.775 43.750 42.059 -0.140 0.000 1.247 79 L HN -0.201 nan 8.230 nan 0.000 0.416 80 P HA 0.012 nan 4.420 nan 0.000 0.270 80 P C 0.074 177.299 177.300 -0.125 0.000 1.223 80 P CA 0.023 63.092 63.100 -0.051 0.000 0.785 80 P CB 0.781 32.484 31.700 0.006 0.000 0.923 81 F N -0.524 119.431 119.950 0.009 0.000 2.698 81 F HA 0.148 4.675 4.527 -0.000 0.000 0.295 81 F C 1.671 177.477 175.800 0.009 0.000 1.124 81 F CA 0.914 58.919 58.000 0.009 0.000 1.426 81 F CB 0.519 39.523 39.000 0.006 0.000 1.120 81 F HN 0.358 nan 8.300 nan 0.000 0.583 82 T N -0.528 114.125 114.554 0.165 0.000 2.676 82 T HA 0.433 4.783 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 -0.702 61.457 62.100 0.099 0.000 0.982 82 T CB 1.335 70.262 68.868 0.098 0.000 1.724 82 T HN 0.234 nan 8.240 nan 0.000 0.497 83 E N 1.025 121.252 120.200 0.046 0.000 2.431 83 E HA 0.459 4.809 4.350 0.000 0.000 0.287 83 E C -1.721 174.894 176.600 0.025 0.000 1.032 83 E CA -1.289 55.131 56.400 0.033 0.000 0.839 83 E CB 0.892 30.606 29.700 0.025 0.000 1.218 83 E HN 0.292 nan 8.360 nan 0.000 0.424 84 K N 1.975 122.387 120.400 0.020 0.000 2.249 84 K HA 0.319 4.639 4.320 0.000 0.000 0.280 84 K C -0.224 176.382 176.600 0.011 0.000 1.033 84 K CA -0.790 55.506 56.287 0.015 0.000 0.946 84 K CB 0.602 33.110 32.500 0.013 0.000 1.005 84 K HN 0.422 nan 8.250 nan 0.000 0.469 85 L N 2.651 123.880 121.223 0.010 0.000 2.499 85 L HA 0.023 4.363 4.340 0.000 0.000 0.273 85 L C 0.235 177.108 176.870 0.005 0.000 1.195 85 L CA 0.278 55.122 54.840 0.007 0.000 0.882 85 L CB 0.098 42.161 42.059 0.007 0.000 1.133 85 L HN 0.211 nan 8.230 nan 0.000 0.483 86 V N 4.157 124.073 119.914 0.003 0.000 2.617 86 V HA 0.471 4.591 4.120 0.000 0.000 0.298 86 V C 0.588 176.682 176.094 0.001 0.000 1.048 86 V CA -0.980 61.322 62.300 0.002 0.000 0.964 86 V CB 1.226 33.050 31.823 0.001 0.000 1.004 86 V HN 0.797 nan 8.190 nan 0.000 0.466 87 R N 2.089 122.590 120.500 0.001 0.000 2.983 87 R HA -0.132 4.208 4.340 0.000 0.000 0.272 87 R C -0.247 176.054 176.300 0.001 0.000 0.926 87 R CA 0.248 56.349 56.100 0.001 0.000 0.667 87 R CB -0.432 29.868 30.300 -0.000 0.000 1.540 87 R HN 0.748 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