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 1e8o_1_B DATA FIRST_RESID 2 DATA SEQUENCE VLLESEQFLT ELTRLFQKCR TSGSVYITLK KYDXXXXXXX XXXXXXXXXX DATA SEQUENCE XXNKCLLRAT DGKKKISTVV SSKEVNKFQM AYSNLLRANM DGLK 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.100 176.094 0.009 0.000 1.182 2 V CA 0.000 62.311 62.300 0.018 0.000 1.235 2 V CB 0.000 31.836 31.823 0.022 0.000 1.184 3 L N 4.281 125.495 121.223 -0.015 0.000 2.436 3 L HA 0.624 4.964 4.340 0.001 0.000 0.265 3 L C 0.142 177.003 176.870 -0.015 0.000 1.168 3 L CA 0.038 54.849 54.840 -0.048 0.000 0.815 3 L CB 0.992 42.983 42.059 -0.112 0.000 1.109 3 L HN 0.692 nan 8.230 nan 0.000 0.462 4 L N 1.060 122.282 121.223 -0.002 0.000 2.330 4 L HA 0.406 4.746 4.340 0.001 0.000 0.271 4 L C 0.007 176.892 176.870 0.025 0.000 1.013 4 L CA -1.042 53.829 54.840 0.052 0.000 0.816 4 L CB 2.003 44.154 42.059 0.154 0.000 1.287 4 L HN 0.551 nan 8.230 nan 0.000 0.435 5 E N 0.763 120.988 120.200 0.042 0.000 2.413 5 E HA 0.001 4.351 4.350 0.001 0.000 0.263 5 E C 0.806 177.450 176.600 0.073 0.000 1.015 5 E CA 0.403 56.820 56.400 0.028 0.000 0.916 5 E CB 1.149 30.872 29.700 0.038 0.000 0.947 5 E HN 0.539 nan 8.360 nan 0.000 0.440 6 S N 3.479 119.196 115.700 0.028 0.000 2.390 6 S HA -0.309 4.162 4.470 0.001 0.000 0.234 6 S C 1.476 176.244 174.600 0.280 0.000 1.063 6 S CA 1.839 60.092 58.200 0.089 0.000 1.108 6 S CB -0.344 62.876 63.200 0.034 0.000 0.975 6 S HN 0.673 nan 8.310 nan 0.000 0.442 7 E N 0.261 120.579 120.200 0.197 0.000 2.023 7 E HA -0.254 4.097 4.350 0.001 0.000 0.196 7 E C 2.394 179.098 176.600 0.174 0.000 1.003 7 E CA 1.420 57.928 56.400 0.181 0.000 0.809 7 E CB -0.226 29.540 29.700 0.109 0.000 0.755 7 E HN 0.336 nan 8.360 nan 0.000 0.449 8 Q N 0.419 120.304 119.800 0.141 0.000 2.096 8 Q HA -0.242 4.098 4.340 0.001 0.000 0.208 8 Q C 1.862 177.954 176.000 0.154 0.000 0.993 8 Q CA 1.918 57.792 55.803 0.119 0.000 0.862 8 Q CB -0.663 28.136 28.738 0.101 0.000 0.915 8 Q HN 0.318 nan 8.270 nan 0.000 0.416 9 F N 0.138 120.142 119.950 0.090 0.000 2.043 9 F HA -0.259 4.269 4.527 0.001 0.000 0.297 9 F C 1.726 177.619 175.800 0.156 0.000 1.118 9 F CA 1.958 60.029 58.000 0.119 0.000 1.202 9 F CB -0.608 38.475 39.000 0.139 0.000 0.965 9 F HN 0.179 nan 8.300 nan 0.000 0.482 10 L N -0.563 120.761 121.223 0.168 0.000 2.187 10 L HA -0.256 4.084 4.340 0.001 0.000 0.213 10 L C 2.259 179.084 176.870 -0.075 0.000 1.100 10 L CA 1.749 56.600 54.840 0.018 0.000 0.765 10 L CB -0.913 41.233 42.059 0.145 0.000 0.904 10 L HN 0.262 nan 8.230 nan 0.000 0.437 11 T N -1.360 113.176 114.554 -0.031 0.000 2.809 11 T HA -0.095 4.256 4.350 0.001 0.000 0.260 11 T C 1.740 176.404 174.700 -0.060 0.000 1.039 11 T CA 0.811 62.890 62.100 -0.035 0.000 1.141 11 T CB -0.017 68.850 68.868 -0.001 0.000 0.869 11 T HN 0.299 nan 8.240 nan 0.000 0.437 12 E N 1.309 121.461 120.200 -0.080 0.000 2.085 12 E HA -0.104 4.247 4.350 0.001 0.000 0.194 12 E C 2.248 178.783 176.600 -0.107 0.000 0.994 12 E CA 0.746 57.100 56.400 -0.076 0.000 0.801 12 E CB -0.582 29.078 29.700 -0.066 0.000 0.743 12 E HN 0.282 nan 8.360 nan 0.000 0.453 13 L N 1.514 122.590 121.223 -0.246 0.000 1.989 13 L HA -0.150 4.191 4.340 0.001 0.000 0.211 13 L C 2.232 179.141 176.870 0.064 0.000 1.071 13 L CA 2.128 56.877 54.840 -0.151 0.000 0.749 13 L CB -1.203 40.660 42.059 -0.327 0.000 0.890 13 L HN 0.019 nan 8.230 nan 0.000 0.431 14 T N -0.131 114.404 114.554 -0.033 0.000 2.737 14 T HA -0.237 4.113 4.350 0.001 0.000 0.269 14 T C 1.995 176.724 174.700 0.049 0.000 1.040 14 T CA 1.863 63.943 62.100 -0.033 0.000 1.142 14 T CB -0.226 68.596 68.868 -0.077 0.000 0.861 14 T HN 0.388 nan 8.240 nan 0.000 0.456 15 R N 0.190 120.707 120.500 0.027 0.000 2.075 15 R HA 0.084 4.424 4.340 0.001 0.000 0.232 15 R C 2.529 178.862 176.300 0.055 0.000 1.126 15 R CA 0.923 57.041 56.100 0.031 0.000 0.963 15 R CB -0.539 29.766 30.300 0.007 0.000 0.858 15 R HN 0.350 nan 8.270 nan 0.000 0.435 16 L N -0.201 121.058 121.223 0.060 0.000 1.990 16 L HA -0.240 4.101 4.340 0.001 0.000 0.213 16 L C 2.269 179.152 176.870 0.022 0.000 1.072 16 L CA 1.579 56.431 54.840 0.021 0.000 0.755 16 L CB -0.458 41.591 42.059 -0.016 0.000 0.889 16 L HN 0.106 nan 8.230 nan 0.000 0.432 17 F N -0.013 119.906 119.950 -0.051 0.000 2.120 17 F HA -0.317 4.210 4.527 0.001 0.000 0.300 17 F C 2.789 178.562 175.800 -0.045 0.000 1.095 17 F CA 1.680 59.648 58.000 -0.052 0.000 1.249 17 F CB -0.500 38.462 39.000 -0.063 0.000 0.995 17 F HN 0.118 nan 8.300 nan 0.000 0.480 18 Q N -0.005 119.890 119.800 0.160 0.000 2.124 18 Q HA -0.210 4.130 4.340 0.001 0.000 0.202 18 Q C 2.061 178.084 176.000 0.037 0.000 0.977 18 Q CA 1.514 57.362 55.803 0.075 0.000 0.850 18 Q CB -0.104 28.660 28.738 0.044 0.000 0.901 18 Q HN 0.425 nan 8.270 nan 0.000 0.429 19 K N -0.685 119.729 120.400 0.024 0.000 2.217 19 K HA -0.026 4.294 4.320 0.001 0.000 0.202 19 K C 1.702 178.294 176.600 -0.012 0.000 1.051 19 K CA 0.807 57.096 56.287 0.003 0.000 0.952 19 K CB 0.195 32.694 32.500 -0.001 0.000 0.736 19 K HN 0.212 nan 8.250 nan 0.000 0.453 20 C N 0.898 120.180 119.300 -0.031 0.000 2.697 20 C HA 0.176 4.636 4.460 0.001 0.000 0.267 20 C C 2.330 177.295 174.990 -0.043 0.000 1.278 20 C CA -0.591 58.392 59.018 -0.059 0.000 1.708 20 C CB -1.029 26.631 27.740 -0.133 0.000 1.860 20 C HN 0.405 nan 8.230 nan 0.000 0.589 21 R N 1.339 121.833 120.500 -0.010 0.000 2.075 21 R HA -0.147 4.194 4.340 0.001 0.000 0.230 21 R C 2.186 178.480 176.300 -0.010 0.000 1.140 21 R CA 2.120 58.219 56.100 -0.001 0.000 0.928 21 R CB -0.832 29.477 30.300 0.016 0.000 0.834 21 R HN 0.381 nan 8.270 nan 0.000 0.429 22 T N -0.077 114.472 114.554 -0.007 0.000 2.653 22 T HA -0.206 4.145 4.350 0.001 0.000 0.267 22 T C 0.466 175.159 174.700 -0.012 0.000 1.037 22 T CA 1.913 64.008 62.100 -0.008 0.000 1.159 22 T CB -0.180 68.684 68.868 -0.006 0.000 0.859 22 T HN 0.613 nan 8.240 nan 0.000 0.449 23 S N -1.044 114.645 115.700 -0.017 0.000 2.240 23 S HA 0.565 5.035 4.470 0.001 0.000 0.281 23 S C -0.468 174.117 174.600 -0.025 0.000 0.842 23 S CA -0.477 57.711 58.200 -0.020 0.000 0.942 23 S CB 0.935 64.128 63.200 -0.011 0.000 1.241 23 S HN 0.765 nan 8.310 nan 0.000 0.407 24 G N 1.269 110.045 108.800 -0.041 0.000 2.348 24 G HA2 0.715 4.676 3.960 0.001 0.000 0.296 24 G HA3 0.715 4.676 3.960 0.001 0.000 0.296 24 G C -1.480 173.362 174.900 -0.097 0.000 1.258 24 G CA -0.321 44.750 45.100 -0.048 0.000 0.868 24 G HN 1.235 nan 8.290 nan 0.000 0.488 25 S N -1.648 113.970 115.700 -0.137 0.000 2.537 25 S HA 0.663 5.133 4.470 0.001 0.000 0.270 25 S C -1.073 173.292 174.600 -0.392 0.000 1.142 25 S CA -0.497 57.525 58.200 -0.297 0.000 0.870 25 S CB 1.982 64.957 63.200 -0.375 0.000 1.112 25 S HN 0.920 nan 8.310 nan 0.000 0.466 26 V N 2.774 122.359 119.914 -0.549 0.000 2.459 26 V HA 0.528 4.648 4.120 0.001 0.000 0.295 26 V C -1.535 174.245 176.094 -0.522 0.000 1.029 26 V CA -0.478 61.509 62.300 -0.521 0.000 0.874 26 V CB 0.991 32.300 31.823 -0.856 0.000 0.985 26 V HN 0.861 nan 8.190 nan 0.000 0.438 27 Y N 4.662 124.902 120.300 -0.099 0.000 2.364 27 Y HA 0.703 5.254 4.550 0.001 0.000 0.340 27 Y C 0.043 175.965 175.900 0.038 0.000 0.975 27 Y CA -0.713 57.374 58.100 -0.021 0.000 1.089 27 Y CB 1.794 40.252 38.460 -0.004 0.000 1.192 27 Y HN 0.412 nan 8.280 nan 0.000 0.454 28 I N 3.230 123.930 120.570 0.216 0.000 2.499 28 I HA 0.435 4.606 4.170 0.001 0.000 0.288 28 I C -0.682 175.558 176.117 0.204 0.000 1.048 28 I CA -0.703 60.741 61.300 0.241 0.000 1.062 28 I CB 2.237 40.421 38.000 0.307 0.000 1.238 28 I HN 0.627 nan 8.210 nan 0.000 0.426 29 T N 3.981 118.637 114.554 0.170 0.000 2.863 29 T HA 0.760 5.110 4.350 0.001 0.000 0.285 29 T C -1.012 173.733 174.700 0.075 0.000 1.009 29 T CA -0.761 61.408 62.100 0.114 0.000 0.989 29 T CB 2.234 71.155 68.868 0.087 0.000 1.004 29 T HN 0.364 nan 8.240 nan 0.000 0.455 30 L N 1.661 122.917 121.223 0.055 0.000 2.381 30 L HA 0.858 5.198 4.340 0.001 0.000 0.274 30 L C -0.729 176.151 176.870 0.015 0.000 0.988 30 L CA -0.408 54.442 54.840 0.017 0.000 0.824 30 L CB 1.581 43.652 42.059 0.020 0.000 1.263 30 L HN 1.005 nan 8.230 nan 0.000 0.410 31 K N 3.139 123.541 120.400 0.003 0.000 2.546 31 K HA 0.412 4.733 4.320 0.001 0.000 0.264 31 K C -1.079 175.535 176.600 0.023 0.000 0.937 31 K CA -0.909 55.387 56.287 0.016 0.000 0.833 31 K CB 1.703 34.218 32.500 0.024 0.000 1.378 31 K HN 0.435 nan 8.250 nan 0.000 0.432 32 K N 2.817 123.232 120.400 0.025 0.000 2.436 32 K HA -0.035 4.286 4.320 0.001 0.000 0.282 32 K C -0.780 175.866 176.600 0.075 0.000 1.044 32 K CA 0.248 56.557 56.287 0.036 0.000 1.028 32 K CB 0.072 32.581 32.500 0.016 0.000 0.919 32 K HN 0.454 nan 8.250 nan 0.000 0.474 33 Y N 2.752 123.017 120.300 -0.057 0.000 2.304 33 Y HA 0.178 4.728 4.550 0.000 0.000 0.328 33 Y C 0.033 175.905 175.900 -0.046 0.000 1.123 33 Y CA 0.187 58.252 58.100 -0.058 0.000 1.218 33 Y CB 0.852 39.265 38.460 -0.078 0.000 1.207 33 Y HN 0.740 nan 8.280 nan 0.000 0.495 55 K N 0.091 120.516 120.400 0.042 0.000 2.318 55 K HA 0.801 5.121 4.320 0.001 0.000 0.265 55 K C -1.001 175.607 176.600 0.013 0.000 1.055 55 K CA -0.761 55.531 56.287 0.008 0.000 0.896 55 K CB 1.868 34.379 32.500 0.018 0.000 1.479 55 K HN 0.631 nan 8.250 nan 0.000 0.449 56 C N 0.079 119.338 119.300 -0.068 0.000 2.811 56 C HA 0.591 5.051 4.460 0.001 0.000 0.352 56 C C -1.165 173.722 174.990 -0.171 0.000 1.098 56 C CA -1.008 57.973 59.018 -0.062 0.000 1.295 56 C CB 0.063 27.760 27.740 -0.071 0.000 1.758 56 C HN 0.766 nan 8.230 nan 0.000 0.488 57 L N 3.607 124.764 121.223 -0.109 0.000 2.371 57 L HA 0.790 5.131 4.340 0.001 0.000 0.272 57 L C -0.579 176.175 176.870 -0.193 0.000 1.124 57 L CA -0.034 54.690 54.840 -0.192 0.000 0.816 57 L CB 1.208 43.245 42.059 -0.036 0.000 1.129 57 L HN 0.847 nan 8.230 nan 0.000 0.448 58 L N 5.563 126.606 121.223 -0.300 0.000 2.406 58 L HA 0.607 4.948 4.340 0.001 0.000 0.272 58 L C -0.757 175.996 176.870 -0.194 0.000 0.980 58 L CA -0.124 54.560 54.840 -0.260 0.000 0.831 58 L CB 1.385 43.184 42.059 -0.433 0.000 1.253 58 L HN 0.646 nan 8.230 nan 0.000 0.406 59 R N 3.033 123.552 120.500 0.031 0.000 2.795 59 R HA 0.978 5.319 4.340 0.001 0.000 0.275 59 R C -1.424 175.035 176.300 0.266 0.000 0.981 59 R CA -1.006 55.184 56.100 0.150 0.000 0.917 59 R CB 2.311 32.663 30.300 0.087 0.000 1.202 59 R HN 0.701 nan 8.270 nan 0.000 0.469 60 A N 0.755 123.758 122.820 0.305 0.000 2.547 60 A HA 0.692 5.013 4.320 0.001 0.000 0.297 60 A C -1.113 176.573 177.584 0.170 0.000 1.056 60 A CA -0.564 51.622 52.037 0.249 0.000 0.688 60 A CB 2.374 21.541 19.000 0.279 0.000 1.282 60 A HN 0.563 nan 8.150 nan 0.000 0.400 61 T N -0.476 114.167 114.554 0.147 0.000 2.821 61 T HA 0.506 4.857 4.350 0.001 0.000 0.306 61 T C -0.924 173.856 174.700 0.133 0.000 1.313 61 T CA 0.263 62.433 62.100 0.116 0.000 1.012 61 T CB 1.593 70.520 68.868 0.098 0.000 1.298 61 T HN 0.834 nan 8.240 nan 0.000 0.502 62 D N 0.204 120.657 120.400 0.088 0.000 2.398 62 D HA 0.333 4.974 4.640 0.001 0.000 0.210 62 D C 1.286 177.661 176.300 0.126 0.000 1.094 62 D CA 0.888 54.931 54.000 0.072 0.000 0.839 62 D CB 0.383 41.186 40.800 0.005 0.000 0.963 62 D HN 1.035 nan 8.370 nan 0.000 0.506 63 G N 0.857 109.728 108.800 0.117 0.000 3.330 63 G HA2 -0.245 3.715 3.960 0.001 0.000 0.197 63 G HA3 -0.245 3.715 3.960 0.001 0.000 0.197 63 G C 1.157 176.074 174.900 0.027 0.000 1.284 63 G CA 0.152 45.294 45.100 0.070 0.000 0.921 63 G HN 0.313 nan 8.290 nan 0.000 0.466 64 K N 0.340 120.759 120.400 0.031 0.000 2.218 64 K HA 0.278 4.598 4.320 0.001 0.000 0.214 64 K C 1.076 177.691 176.600 0.024 0.000 1.033 64 K CA 0.107 56.407 56.287 0.020 0.000 0.949 64 K CB 0.209 32.719 32.500 0.017 0.000 0.993 64 K HN 0.169 nan 8.250 nan 0.000 0.464 65 K N 2.436 122.853 120.400 0.028 0.000 2.401 65 K HA 0.010 4.330 4.320 0.001 0.000 0.278 65 K C -1.024 175.602 176.600 0.044 0.000 1.018 65 K CA 0.483 56.789 56.287 0.031 0.000 0.981 65 K CB 0.437 32.953 32.500 0.026 0.000 0.933 65 K HN -0.005 nan 8.250 nan 0.000 0.477 66 K N 6.024 126.454 120.400 0.050 0.000 2.507 66 K HA 0.361 4.681 4.320 0.001 0.000 0.252 66 K C -0.598 176.058 176.600 0.094 0.000 0.943 66 K CA -0.656 55.673 56.287 0.070 0.000 0.808 66 K CB 1.248 33.781 32.500 0.056 0.000 1.142 66 K HN 0.551 nan 8.250 nan 0.000 0.426 67 I N -0.963 119.692 120.570 0.142 0.000 2.603 67 I HA 0.663 4.834 4.170 0.001 0.000 0.300 67 I C -0.407 175.905 176.117 0.326 0.000 1.017 67 I CA -0.615 60.815 61.300 0.216 0.000 1.098 67 I CB 2.167 40.292 38.000 0.207 0.000 1.279 67 I HN 0.625 nan 8.210 nan 0.000 0.437 68 S N 2.669 118.531 115.700 0.270 0.000 2.607 68 S HA 0.829 5.300 4.470 0.001 0.000 0.273 68 S C -0.602 173.896 174.600 -0.169 0.000 1.148 68 S CA -0.692 57.544 58.200 0.060 0.000 0.833 68 S CB 2.114 65.313 63.200 -0.001 0.000 1.130 68 S HN 0.968 nan 8.310 nan 0.000 0.470 69 T N 0.012 114.263 114.554 -0.506 0.000 2.786 69 T HA 0.556 4.906 4.350 0.001 0.000 0.316 69 T C -2.037 172.303 174.700 -0.600 0.000 1.503 69 T CA -0.451 61.308 62.100 -0.568 0.000 1.019 69 T CB 1.483 69.873 68.868 -0.797 0.000 1.415 69 T HN 0.813 nan 8.240 nan 0.000 0.496 70 V N 3.028 122.613 119.914 -0.548 0.000 2.448 70 V HA 0.673 4.794 4.120 0.001 0.000 0.295 70 V C -0.341 175.445 176.094 -0.514 0.000 1.025 70 V CA -0.621 61.337 62.300 -0.569 0.000 0.859 70 V CB 1.633 33.054 31.823 -0.670 0.000 0.988 70 V HN 0.726 nan 8.190 nan 0.000 0.431 71 V N 4.604 124.214 119.914 -0.508 0.000 2.448 71 V HA 0.615 4.735 4.120 0.001 0.000 0.295 71 V C 0.300 176.234 176.094 -0.268 0.000 1.025 71 V CA -0.230 61.779 62.300 -0.484 0.000 0.859 71 V CB 1.997 33.385 31.823 -0.726 0.000 0.988 71 V HN 1.037 nan 8.190 nan 0.000 0.431 72 S N 2.631 118.219 115.700 -0.188 0.000 2.786 72 S HA 0.389 4.859 4.470 0.001 0.000 0.307 72 S C 1.364 175.928 174.600 -0.060 0.000 1.121 72 S CA 0.116 58.256 58.200 -0.100 0.000 0.975 72 S CB 1.504 64.657 63.200 -0.079 0.000 1.220 72 S HN 0.902 nan 8.310 nan 0.000 0.550 73 S N 0.609 116.291 115.700 -0.031 0.000 2.406 73 S HA -0.074 4.397 4.470 0.001 0.000 0.228 73 S C 1.473 176.069 174.600 -0.006 0.000 1.020 73 S CA 0.423 58.616 58.200 -0.011 0.000 0.965 73 S CB -0.561 62.636 63.200 -0.004 0.000 0.798 73 S HN 0.586 nan 8.310 nan 0.000 0.488 74 K N 1.580 121.972 120.400 -0.014 0.000 2.152 74 K HA -0.049 4.271 4.320 0.001 0.000 0.206 74 K C 1.540 178.140 176.600 0.000 0.000 1.048 74 K CA 1.595 57.877 56.287 -0.008 0.000 0.933 74 K CB -0.350 32.141 32.500 -0.015 0.000 0.721 74 K HN 0.750 nan 8.250 nan 0.000 0.447 75 E N 0.211 120.404 120.200 -0.010 0.000 2.562 75 E HA 0.029 4.380 4.350 0.001 0.000 0.214 75 E C 1.653 178.292 176.600 0.066 0.000 0.979 75 E CA -0.005 56.403 56.400 0.014 0.000 1.002 75 E CB 0.282 29.967 29.700 -0.025 0.000 1.048 75 E HN -0.071 nan 8.360 nan 0.000 0.488 76 V N 1.465 121.409 119.914 0.050 0.000 2.324 76 V HA -0.332 3.789 4.120 0.001 0.000 0.250 76 V C 2.190 178.374 176.094 0.150 0.000 1.060 76 V CA 1.992 64.356 62.300 0.107 0.000 1.042 76 V CB -0.754 31.108 31.823 0.066 0.000 0.650 76 V HN 0.302 nan 8.190 nan 0.000 0.450 77 N N 0.963 119.723 118.700 0.100 0.000 2.022 77 N HA -0.171 4.569 4.740 0.001 0.000 0.194 77 N C 1.881 177.449 175.510 0.096 0.000 1.057 77 N CA 2.029 55.130 53.050 0.084 0.000 0.849 77 N CB -0.287 38.233 38.487 0.055 0.000 1.044 77 N HN 0.510 nan 8.380 nan 0.000 0.424 78 K N -0.588 119.872 120.400 0.100 0.000 2.113 78 K HA -0.172 4.148 4.320 0.001 0.000 0.208 78 K C 2.071 178.747 176.600 0.127 0.000 1.047 78 K CA 1.268 57.613 56.287 0.097 0.000 0.928 78 K CB -0.333 32.225 32.500 0.097 0.000 0.716 78 K HN 0.171 nan 8.250 nan 0.000 0.446 79 F N 2.219 122.196 119.950 0.044 0.000 2.084 79 F HA -0.249 4.278 4.527 0.001 0.000 0.296 79 F C 2.715 178.584 175.800 0.114 0.000 1.111 79 F CA 1.869 59.912 58.000 0.071 0.000 1.224 79 F CB -0.429 38.591 39.000 0.034 0.000 0.991 79 F HN 0.024 nan 8.300 nan 0.000 0.471 80 Q N 0.710 120.580 119.800 0.117 0.000 2.014 80 Q HA -0.266 4.074 4.340 0.001 0.000 0.207 80 Q C 2.077 178.070 176.000 -0.012 0.000 0.993 80 Q CA 2.778 58.622 55.803 0.068 0.000 0.850 80 Q CB -0.799 28.010 28.738 0.119 0.000 0.916 80 Q HN 0.531 nan 8.270 nan 0.000 0.417 81 M N 0.028 119.622 119.600 -0.009 0.000 2.082 81 M HA -0.198 4.283 4.480 0.001 0.000 0.258 81 M C 2.344 178.592 176.300 -0.087 0.000 1.069 81 M CA 1.841 57.120 55.300 -0.036 0.000 1.102 81 M CB -0.697 31.893 32.600 -0.017 0.000 1.336 81 M HN 0.483 nan 8.290 nan 0.000 0.404 82 A N -0.398 122.356 122.820 -0.109 0.000 1.858 82 A HA -0.234 4.086 4.320 0.001 0.000 0.216 82 A C 2.022 179.477 177.584 -0.216 0.000 1.190 82 A CA 1.655 53.606 52.037 -0.144 0.000 0.617 82 A CB -1.239 17.689 19.000 -0.120 0.000 0.827 82 A HN 0.578 nan 8.150 nan 0.000 0.443 83 Y N 0.931 120.940 120.300 -0.486 0.000 2.165 83 Y HA -0.196 4.354 4.550 0.001 0.000 0.286 83 Y C 2.900 178.654 175.900 -0.243 0.000 1.155 83 Y CA 1.644 59.464 58.100 -0.466 0.000 1.164 83 Y CB -0.584 37.448 38.460 -0.712 0.000 0.978 83 Y HN 0.331 nan 8.280 nan 0.000 0.513 84 S N -0.089 115.465 115.700 -0.243 0.000 2.359 84 S HA -0.255 4.216 4.470 0.001 0.000 0.224 84 S C 1.845 176.284 174.600 -0.268 0.000 1.035 84 S CA 1.954 60.012 58.200 -0.236 0.000 1.018 84 S CB -0.682 62.463 63.200 -0.092 0.000 0.876 84 S HN 0.749 nan 8.310 nan 0.000 0.448 85 N N 0.670 119.238 118.700 -0.220 0.000 2.120 85 N HA -0.059 4.681 4.740 0.001 0.000 0.188 85 N C 1.934 177.281 175.510 -0.271 0.000 1.024 85 N CA 1.299 54.229 53.050 -0.199 0.000 0.852 85 N CB -0.282 38.115 38.487 -0.150 0.000 1.003 85 N HN 0.366 nan 8.380 nan 0.000 0.424 86 L N 1.501 122.521 121.223 -0.339 0.000 1.989 86 L HA -0.195 4.145 4.340 0.001 0.000 0.211 86 L C 2.126 178.659 176.870 -0.561 0.000 1.071 86 L CA 1.250 55.835 54.840 -0.425 0.000 0.749 86 L CB -0.240 41.573 42.059 -0.411 0.000 0.890 86 L HN 0.224 nan 8.230 nan 0.000 0.431 87 L N -0.749 120.107 121.223 -0.611 0.000 2.017 87 L HA -0.251 4.089 4.340 0.001 0.000 0.208 87 L C 2.858 179.523 176.870 -0.342 0.000 1.073 87 L CA 1.478 56.007 54.840 -0.518 0.000 0.745 87 L CB -0.632 41.140 42.059 -0.478 0.000 0.894 87 L HN 0.301 nan 8.230 nan 0.000 0.432 88 R N -0.202 120.134 120.500 -0.273 0.000 2.080 88 R HA -0.180 4.160 4.340 0.001 0.000 0.236 88 R C 2.343 178.545 176.300 -0.164 0.000 1.137 88 R CA 1.670 57.663 56.100 -0.179 0.000 0.943 88 R CB -0.423 29.791 30.300 -0.143 0.000 0.846 88 R HN 0.370 nan 8.270 nan 0.000 0.431 89 A N 0.871 123.576 122.820 -0.191 0.000 1.968 89 A HA -0.085 4.235 4.320 0.001 0.000 0.217 89 A C 1.578 179.061 177.584 -0.169 0.000 1.169 89 A CA 1.142 53.084 52.037 -0.159 0.000 0.638 89 A CB -0.208 18.700 19.000 -0.154 0.000 0.812 89 A HN 0.281 nan 8.150 nan 0.000 0.446 90 N N -0.644 117.891 118.700 -0.275 0.000 2.412 90 N HA 0.100 4.841 4.740 0.001 0.000 0.184 90 N C 0.101 175.573 175.510 -0.064 0.000 1.101 90 N CA 0.426 53.319 53.050 -0.261 0.000 0.881 90 N CB 0.097 38.176 38.487 -0.680 0.000 0.969 90 N HN 0.476 nan 8.380 nan 0.000 0.459 91 M N 1.535 121.101 119.600 -0.056 0.000 3.145 91 M HA 0.087 4.568 4.480 0.001 0.000 0.254 91 M C 0.090 176.394 176.300 0.007 0.000 1.264 91 M CA -0.279 55.048 55.300 0.045 0.000 1.293 91 M CB 0.605 33.236 32.600 0.052 0.000 1.170 91 M HN -0.051 nan 8.290 nan 0.000 0.572 92 D N -0.083 120.322 120.400 0.007 0.000 2.277 92 D HA -0.011 4.630 4.640 0.001 0.000 0.209 92 D C 1.705 178.004 176.300 -0.002 0.000 0.970 92 D CA 0.716 54.713 54.000 -0.006 0.000 0.874 92 D CB -0.522 40.269 40.800 -0.014 0.000 0.982 92 D HN 0.482 nan 8.370 nan 0.000 0.504 93 G N 0.736 109.539 108.800 0.005 0.000 2.532 93 G HA2 -0.192 3.769 3.960 0.001 0.000 0.222 93 G HA3 -0.192 3.769 3.960 0.001 0.000 0.222 93 G C 0.785 175.684 174.900 -0.002 0.000 1.102 93 G CA 0.530 45.630 45.100 0.000 0.000 0.742 93 G HN 0.177 nan 8.290 nan 0.000 0.577 94 L N 0.087 121.309 121.223 -0.001 0.000 2.453 94 L HA 0.135 4.475 4.340 0.001 0.000 0.274 94 L C 1.145 178.012 176.870 -0.004 0.000 1.270 94 L CA 0.282 55.121 54.840 -0.002 0.000 0.822 94 L CB 0.175 42.233 42.059 -0.001 0.000 1.091 94 L HN 0.038 nan 8.230 nan 0.000 0.546 95 K N 0.000 120.398 120.400 -0.003 0.000 2.780 95 K HA 0.000 4.320 4.320 0.001 0.000 0.191 95 K CA 0.000 56.285 56.287 -0.003 0.000 0.838 95 K CB 0.000 32.499 32.500 -0.002 0.000 1.064 95 K HN 0.000 nan 8.250 nan 0.000 0.543