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 1ibk_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK KAPRK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.596 177.584 0.020 0.000 1.274 2 A CA 0.000 52.044 52.037 0.012 0.000 0.836 2 A CB 0.000 19.008 19.000 0.013 0.000 0.831 3 R N 0.212 120.724 120.500 0.020 0.000 2.458 3 R HA 0.369 4.709 4.340 -0.000 0.000 0.303 3 R C 0.011 176.331 176.300 0.032 0.000 1.013 3 R CA 0.419 56.534 56.100 0.026 0.000 1.026 3 R CB 0.123 30.435 30.300 0.021 0.000 0.948 3 R HN 0.613 nan 8.270 nan 0.000 0.417 4 I N 1.096 121.692 120.570 0.043 0.000 4.083 4 I HA 0.141 4.311 4.170 -0.000 0.000 0.240 4 I C 0.853 177.002 176.117 0.053 0.000 1.088 4 I CA -0.071 61.260 61.300 0.050 0.000 1.651 4 I CB -0.118 37.921 38.000 0.065 0.000 1.573 4 I HN 0.587 nan 8.210 nan 0.000 0.451 5 A N 0.579 123.439 122.820 0.067 0.000 2.249 5 A HA 0.484 4.804 4.320 -0.000 0.000 0.281 5 A C 0.626 178.243 177.584 0.055 0.000 1.127 5 A CA 0.232 52.310 52.037 0.068 0.000 0.833 5 A CB -0.548 18.507 19.000 0.093 0.000 1.140 5 A HN 0.503 nan 8.150 nan 0.000 0.502 6 G N -0.253 108.577 108.800 0.050 0.000 2.641 6 G HA2 0.342 4.302 3.960 -0.000 0.000 0.293 6 G HA3 0.342 4.302 3.960 -0.000 0.000 0.293 6 G C 0.687 175.607 174.900 0.032 0.000 0.541 6 G CA 1.061 46.182 45.100 0.035 0.000 1.196 6 G HN 2.388 nan 8.290 nan 0.000 0.237 7 V N -1.419 118.511 119.914 0.027 0.000 4.614 7 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 7 V C -0.047 176.067 176.094 0.034 0.000 0.564 7 V CA 1.495 63.810 62.300 0.025 0.000 0.790 7 V CB -1.979 29.854 31.823 0.016 0.000 0.747 7 V HN 0.697 nan 8.190 nan 0.000 1.119 8 E N 1.201 121.428 120.200 0.045 0.000 2.166 8 E HA 0.785 5.135 4.350 -0.000 0.000 0.275 8 E C -0.290 176.342 176.600 0.054 0.000 0.941 8 E CA -0.690 55.746 56.400 0.060 0.000 0.784 8 E CB 1.949 31.698 29.700 0.082 0.000 1.115 8 E HN 0.726 nan 8.360 nan 0.000 0.399 9 I N 2.750 123.349 120.570 0.049 0.000 2.517 9 I HA 0.269 4.439 4.170 -0.000 0.000 0.280 9 I C -2.358 173.765 176.117 0.009 0.000 1.061 9 I CA -1.863 59.455 61.300 0.029 0.000 1.091 9 I CB 1.240 39.250 38.000 0.016 0.000 1.205 9 I HN 0.127 nan 8.210 nan 0.000 0.459 10 P HA 0.698 nan 4.420 nan 0.000 0.290 10 P C -0.905 176.334 177.300 -0.101 0.000 1.275 10 P CA -0.697 62.351 63.100 -0.087 0.000 0.841 10 P CB 2.307 33.980 31.700 -0.044 0.000 1.042 11 R N 1.586 121.989 120.500 -0.161 0.000 2.664 11 R HA 0.274 4.614 4.340 -0.000 0.000 0.266 11 R C 0.040 176.274 176.300 -0.110 0.000 1.046 11 R CA -0.467 55.570 56.100 -0.105 0.000 0.885 11 R CB 0.755 31.016 30.300 -0.065 0.000 1.254 11 R HN 0.513 nan 8.270 nan 0.000 0.465 12 N N 0.648 119.306 118.700 -0.070 0.000 2.909 12 N HA -0.167 4.573 4.740 -0.000 0.000 0.242 12 N C -1.435 174.041 175.510 -0.056 0.000 0.975 12 N CA 1.822 54.839 53.050 -0.055 0.000 0.921 12 N CB -0.262 38.194 38.487 -0.052 0.000 1.112 12 N HN 0.628 nan 8.380 nan 0.000 0.581 13 K N 0.491 120.847 120.400 -0.073 0.000 2.395 13 K HA 0.431 4.751 4.320 -0.000 0.000 0.247 13 K C -0.168 176.413 176.600 -0.031 0.000 0.973 13 K CA -0.791 55.462 56.287 -0.055 0.000 0.828 13 K CB 1.439 33.886 32.500 -0.088 0.000 1.272 13 K HN 0.035 nan 8.250 nan 0.000 0.439 14 R N 0.867 121.363 120.500 -0.007 0.000 2.500 14 R HA -0.094 4.246 4.340 -0.000 0.000 0.281 14 R C 1.256 177.565 176.300 0.015 0.000 0.953 14 R CA -0.190 55.915 56.100 0.008 0.000 1.108 14 R CB -0.154 30.157 30.300 0.018 0.000 0.901 14 R HN 0.414 nan 8.270 nan 0.000 0.410 15 V N 3.163 123.089 119.914 0.020 0.000 2.278 15 V HA -0.377 3.743 4.120 -0.000 0.000 0.251 15 V C 1.690 177.818 176.094 0.056 0.000 1.062 15 V CA 2.391 64.712 62.300 0.034 0.000 1.038 15 V CB -0.795 31.052 31.823 0.040 0.000 0.646 15 V HN 0.870 nan 8.190 nan 0.000 0.447 16 D N 0.711 121.146 120.400 0.059 0.000 2.137 16 D HA -0.219 4.421 4.640 -0.000 0.000 0.193 16 D C 1.982 178.331 176.300 0.082 0.000 0.993 16 D CA 1.711 55.753 54.000 0.070 0.000 0.846 16 D CB -1.285 39.549 40.800 0.057 0.000 0.990 16 D HN 0.202 nan 8.370 nan 0.000 0.448 17 V N 0.923 120.886 119.914 0.081 0.000 2.277 17 V HA -0.359 3.761 4.120 -0.000 0.000 0.255 17 V C 2.636 178.850 176.094 0.201 0.000 1.074 17 V CA 2.592 64.967 62.300 0.124 0.000 1.058 17 V CB -1.119 30.767 31.823 0.105 0.000 0.656 17 V HN 0.489 nan 8.190 nan 0.000 0.449 18 A N -0.905 121.979 122.820 0.106 0.000 1.940 18 A HA -0.199 4.121 4.320 -0.000 0.000 0.219 18 A C 2.106 179.786 177.584 0.160 0.000 1.176 18 A CA 2.124 54.196 52.037 0.059 0.000 0.631 18 A CB -0.520 18.471 19.000 -0.015 0.000 0.814 18 A HN 0.569 nan 8.150 nan 0.000 0.446 19 L N -0.847 120.458 121.223 0.137 0.000 2.291 19 L HA -0.100 4.240 4.340 -0.000 0.000 0.214 19 L C 2.586 179.533 176.870 0.128 0.000 1.120 19 L CA 1.352 56.271 54.840 0.132 0.000 0.799 19 L CB -0.687 41.444 42.059 0.121 0.000 0.925 19 L HN 0.296 nan 8.230 nan 0.000 0.446 20 T N -1.277 113.360 114.554 0.139 0.000 2.759 20 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 20 T C 1.449 176.172 174.700 0.038 0.000 1.042 20 T CA 1.320 63.455 62.100 0.058 0.000 1.140 20 T CB -0.363 68.535 68.868 0.050 0.000 0.864 20 T HN 0.232 nan 8.240 nan 0.000 0.455 21 Y N 1.048 121.356 120.300 0.014 0.000 2.716 21 Y HA 0.155 4.705 4.550 -0.000 0.000 0.302 21 Y C 0.837 176.764 175.900 0.044 0.000 1.160 21 Y CA -0.249 57.868 58.100 0.027 0.000 1.362 21 Y CB -0.856 37.621 38.460 0.027 0.000 0.988 21 Y HN 0.275 nan 8.280 nan 0.000 0.546 22 I N -1.515 119.139 120.570 0.140 0.000 2.392 22 I HA 0.013 4.183 4.170 -0.000 0.000 0.295 22 I C 1.056 177.228 176.117 0.093 0.000 0.985 22 I CA -0.929 60.445 61.300 0.124 0.000 1.221 22 I CB 0.850 38.917 38.000 0.112 0.000 1.366 22 I HN -0.083 nan 8.210 nan 0.000 0.467 23 Y N 5.276 125.576 120.300 -0.001 0.000 2.040 23 Y HA -0.241 4.309 4.550 -0.000 0.000 0.275 23 Y C 2.148 178.020 175.900 -0.047 0.000 1.171 23 Y CA 2.134 60.218 58.100 -0.025 0.000 1.123 23 Y CB -0.449 38.003 38.460 -0.014 0.000 0.963 23 Y HN 0.643 nan 8.280 nan 0.000 0.493 24 G N -0.083 108.638 108.800 -0.131 0.000 3.279 24 G HA2 0.249 4.209 3.960 -0.000 0.000 0.230 24 G HA3 0.249 4.209 3.960 -0.000 0.000 0.230 24 G C -0.125 174.606 174.900 -0.280 0.000 1.230 24 G CA -0.060 44.888 45.100 -0.255 0.000 0.891 24 G HN 0.275 nan 8.290 nan 0.000 0.518 25 I N -0.335 120.095 120.570 -0.232 0.000 2.608 25 I HA 0.678 4.848 4.170 -0.000 0.000 0.295 25 I C 0.349 176.341 176.117 -0.209 0.000 1.049 25 I CA -1.052 60.094 61.300 -0.256 0.000 1.063 25 I CB 2.518 40.441 38.000 -0.128 0.000 1.248 25 I HN 0.035 nan 8.210 nan 0.000 0.424 26 G N 2.408 111.072 108.800 -0.227 0.000 2.725 26 G HA2 0.315 4.275 3.960 -0.000 0.000 0.288 26 G HA3 0.315 4.275 3.960 -0.000 0.000 0.288 26 G C 0.159 174.991 174.900 -0.113 0.000 1.399 26 G CA -0.430 44.576 45.100 -0.157 0.000 0.859 26 G HN 0.438 nan 8.290 nan 0.000 0.479 27 K N -0.249 120.108 120.400 -0.071 0.000 2.207 27 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 27 K C 2.549 179.127 176.600 -0.036 0.000 1.046 27 K CA 1.869 58.134 56.287 -0.036 0.000 0.929 27 K CB -0.554 31.930 32.500 -0.027 0.000 0.720 27 K HN 0.517 nan 8.250 nan 0.000 0.463 28 A N 1.052 123.830 122.820 -0.071 0.000 1.825 28 A HA -0.142 4.178 4.320 -0.000 0.000 0.214 28 A C 2.100 179.649 177.584 -0.058 0.000 1.206 28 A CA 1.407 53.406 52.037 -0.062 0.000 0.609 28 A CB -0.500 18.443 19.000 -0.096 0.000 0.851 28 A HN 0.306 nan 8.150 nan 0.000 0.445 29 R N -0.182 120.196 120.500 -0.204 0.000 2.293 29 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 29 R C 2.178 178.496 176.300 0.029 0.000 1.091 29 R CA 0.754 56.670 56.100 -0.307 0.000 1.004 29 R CB -0.417 29.227 30.300 -1.093 0.000 0.865 29 R HN 0.554 nan 8.270 nan 0.000 0.469 30 A N 1.694 124.526 122.820 0.020 0.000 1.840 30 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 30 A C 1.826 179.491 177.584 0.134 0.000 1.198 30 A CA 1.089 53.181 52.037 0.092 0.000 0.608 30 A CB -0.220 18.811 19.000 0.051 0.000 0.839 30 A HN 0.142 nan 8.150 nan 0.000 0.443 31 K N -0.223 120.235 120.400 0.097 0.000 2.281 31 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 31 K C 1.890 178.577 176.600 0.145 0.000 1.046 31 K CA 1.486 57.831 56.287 0.097 0.000 0.938 31 K CB -0.090 32.450 32.500 0.065 0.000 0.737 31 K HN 0.637 nan 8.250 nan 0.000 0.458 32 E N 0.295 120.638 120.200 0.237 0.000 2.011 32 E HA -0.104 4.246 4.350 -0.000 0.000 0.191 32 E C 2.139 178.975 176.600 0.393 0.000 0.980 32 E CA 0.709 57.318 56.400 0.347 0.000 0.814 32 E CB -0.109 29.936 29.700 0.575 0.000 0.775 32 E HN 0.257 nan 8.360 nan 0.000 0.454 33 A N 1.692 124.883 122.820 0.619 0.000 1.884 33 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 33 A C 2.096 179.825 177.584 0.242 0.000 1.197 33 A CA 1.411 53.790 52.037 0.570 0.000 0.637 33 A CB -0.958 18.343 19.000 0.502 0.000 0.827 33 A HN 0.230 nan 8.150 nan 0.000 0.450 34 L N -1.078 120.257 121.223 0.187 0.000 2.675 34 L HA -0.066 4.274 4.340 -0.000 0.000 0.238 34 L C 2.121 179.021 176.870 0.049 0.000 1.155 34 L CA 1.043 55.942 54.840 0.099 0.000 0.881 34 L CB -0.352 41.760 42.059 0.089 0.000 1.008 34 L HN 0.557 nan 8.230 nan 0.000 0.443 35 E N 0.266 120.488 120.200 0.037 0.000 2.307 35 E HA -0.022 4.328 4.350 -0.000 0.000 0.192 35 E C 1.945 178.485 176.600 -0.101 0.000 0.967 35 E CA 0.473 56.866 56.400 -0.011 0.000 1.042 35 E CB 0.194 29.905 29.700 0.019 0.000 1.126 35 E HN 0.009 nan 8.360 nan 0.000 0.484 36 K N -0.126 120.142 120.400 -0.220 0.000 2.044 36 K HA -0.052 4.268 4.320 -0.000 0.000 0.210 36 K C 0.477 176.870 176.600 -0.346 0.000 1.049 36 K CA 1.580 57.622 56.287 -0.409 0.000 0.927 36 K CB -0.396 31.538 32.500 -0.944 0.000 0.713 36 K HN 0.093 nan 8.250 nan 0.000 0.443 37 T N 1.922 116.291 114.554 -0.308 0.000 4.098 37 T HA 0.122 4.472 4.350 -0.000 0.000 0.291 37 T C 0.182 174.843 174.700 -0.066 0.000 1.440 37 T CA -0.234 61.783 62.100 -0.137 0.000 1.164 37 T CB 0.026 68.882 68.868 -0.020 0.000 1.313 37 T HN 0.294 nan 8.240 nan 0.000 0.951 38 G N 2.950 111.704 108.800 -0.077 0.000 2.515 38 G HA2 0.070 4.030 3.960 -0.000 0.000 0.293 38 G HA3 0.070 4.030 3.960 -0.000 0.000 0.293 38 G C -0.139 174.751 174.900 -0.018 0.000 0.686 38 G CA 0.197 45.272 45.100 -0.042 0.000 1.463 38 G HN 0.712 nan 8.290 nan 0.000 0.310 39 I N 1.226 121.794 120.570 -0.002 0.000 2.534 39 I HA 0.135 4.305 4.170 -0.000 0.000 0.288 39 I C 0.274 176.400 176.117 0.015 0.000 1.077 39 I CA -0.909 60.396 61.300 0.009 0.000 1.051 39 I CB 2.037 40.048 38.000 0.020 0.000 1.234 39 I HN 0.436 nan 8.210 nan 0.000 0.425 40 N N 7.558 126.265 118.700 0.011 0.000 2.374 40 N HA -0.001 4.739 4.740 -0.000 0.000 0.269 40 N C -1.777 173.744 175.510 0.019 0.000 1.310 40 N CA -0.891 52.167 53.050 0.013 0.000 0.877 40 N CB 1.075 39.568 38.487 0.009 0.000 1.096 40 N HN 0.301 nan 8.380 nan 0.000 0.484 41 P HA -0.199 nan 4.420 nan 0.000 0.214 41 P C 0.801 178.116 177.300 0.025 0.000 1.163 41 P CA 1.475 64.594 63.100 0.030 0.000 0.889 41 P CB 0.016 31.735 31.700 0.032 0.000 0.790 42 A N -0.860 121.972 122.820 0.019 0.000 2.298 42 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 42 A C 0.914 178.505 177.584 0.012 0.000 1.193 42 A CA 1.413 53.459 52.037 0.015 0.000 0.697 42 A CB -1.904 17.103 19.000 0.012 0.000 0.774 42 A HN 0.385 nan 8.150 nan 0.000 0.492 43 T N -1.736 112.825 114.554 0.013 0.000 2.884 43 T HA 0.518 4.868 4.350 -0.000 0.000 0.298 43 T C 0.124 174.828 174.700 0.007 0.000 0.998 43 T CA -0.804 61.301 62.100 0.009 0.000 1.124 43 T CB 1.055 69.929 68.868 0.010 0.000 0.931 43 T HN 0.231 nan 8.240 nan 0.000 0.531 44 R N 1.839 122.340 120.500 0.002 0.000 2.694 44 R HA 0.287 4.627 4.340 -0.000 0.000 0.268 44 R C 1.432 177.729 176.300 -0.005 0.000 1.061 44 R CA -0.554 55.543 56.100 -0.005 0.000 1.133 44 R CB -0.080 30.215 30.300 -0.008 0.000 1.020 44 R HN 0.596 nan 8.270 nan 0.000 0.475 45 V N 4.060 123.966 119.914 -0.013 0.000 2.392 45 V HA -0.334 3.786 4.120 -0.000 0.000 0.249 45 V C 1.970 178.059 176.094 -0.007 0.000 1.059 45 V CA 2.328 64.622 62.300 -0.010 0.000 1.051 45 V CB -0.623 31.186 31.823 -0.023 0.000 0.658 45 V HN 0.787 nan 8.190 nan 0.000 0.455 46 K N 0.115 120.508 120.400 -0.012 0.000 2.009 46 K HA -0.223 4.097 4.320 -0.000 0.000 0.210 46 K C 1.639 178.236 176.600 -0.004 0.000 1.049 46 K CA 1.979 58.261 56.287 -0.009 0.000 0.929 46 K CB -0.678 31.816 32.500 -0.011 0.000 0.714 46 K HN 0.355 nan 8.250 nan 0.000 0.440 47 D N 1.304 121.702 120.400 -0.003 0.000 2.309 47 D HA -0.034 4.606 4.640 -0.000 0.000 0.212 47 D C 0.907 177.209 176.300 0.003 0.000 0.968 47 D CA 0.508 54.508 54.000 -0.000 0.000 0.882 47 D CB -0.171 40.630 40.800 0.000 0.000 0.918 47 D HN 0.200 nan 8.370 nan 0.000 0.503 48 L N 1.030 122.256 121.223 0.004 0.000 2.516 48 L HA -0.043 4.297 4.340 -0.000 0.000 0.288 48 L C 0.770 177.644 176.870 0.007 0.000 1.246 48 L CA 0.618 55.463 54.840 0.008 0.000 0.844 48 L CB 0.344 42.409 42.059 0.011 0.000 1.106 48 L HN -0.130 nan 8.230 nan 0.000 0.509 49 T N 1.423 115.981 114.554 0.008 0.000 2.882 49 T HA 0.048 4.398 4.350 -0.000 0.000 0.287 49 T C 0.879 175.583 174.700 0.008 0.000 0.992 49 T CA -0.493 61.611 62.100 0.006 0.000 1.076 49 T CB 1.672 70.543 68.868 0.005 0.000 0.961 49 T HN 0.613 nan 8.240 nan 0.000 0.490 50 E N 3.146 123.350 120.200 0.006 0.000 2.136 50 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 50 E C 2.055 178.660 176.600 0.009 0.000 1.019 50 E CA 2.192 58.597 56.400 0.007 0.000 0.819 50 E CB -0.486 29.217 29.700 0.005 0.000 0.739 50 E HN 0.727 nan 8.360 nan 0.000 0.458 51 A N 0.709 123.533 122.820 0.007 0.000 1.841 51 A HA -0.257 4.063 4.320 -0.000 0.000 0.216 51 A C 2.131 179.721 177.584 0.010 0.000 1.199 51 A CA 1.978 54.019 52.037 0.007 0.000 0.621 51 A CB -0.918 18.084 19.000 0.003 0.000 0.835 51 A HN 0.429 nan 8.150 nan 0.000 0.445 52 E N -0.443 119.764 120.200 0.010 0.000 2.108 52 E HA -0.228 4.122 4.350 -0.000 0.000 0.203 52 E C 1.985 178.600 176.600 0.024 0.000 1.022 52 E CA 1.722 58.131 56.400 0.015 0.000 0.823 52 E CB -0.556 29.153 29.700 0.015 0.000 0.744 52 E HN 0.388 nan 8.360 nan 0.000 0.456 53 V N 1.034 120.962 119.914 0.023 0.000 2.282 53 V HA -0.284 3.836 4.120 -0.000 0.000 0.249 53 V C 2.410 178.522 176.094 0.030 0.000 1.057 53 V CA 1.731 64.048 62.300 0.028 0.000 1.032 53 V CB -0.569 31.267 31.823 0.021 0.000 0.645 53 V HN 0.139 nan 8.190 nan 0.000 0.447 54 V N 0.128 120.056 119.914 0.023 0.000 2.233 54 V HA -0.325 3.795 4.120 -0.000 0.000 0.247 54 V C 2.564 178.676 176.094 0.029 0.000 1.050 54 V CA 2.490 64.803 62.300 0.022 0.000 1.010 54 V CB -0.909 30.922 31.823 0.014 0.000 0.637 54 V HN 0.486 nan 8.190 nan 0.000 0.444 55 R N -0.431 120.085 120.500 0.027 0.000 2.103 55 R HA -0.177 4.163 4.340 -0.000 0.000 0.242 55 R C 2.328 178.668 176.300 0.068 0.000 1.142 55 R CA 1.781 57.901 56.100 0.032 0.000 0.960 55 R CB -0.571 29.737 30.300 0.013 0.000 0.858 55 R HN 0.438 nan 8.270 nan 0.000 0.439 56 L N 0.583 121.849 121.223 0.071 0.000 1.961 56 L HA -0.184 4.156 4.340 -0.000 0.000 0.209 56 L C 2.799 179.724 176.870 0.091 0.000 1.075 56 L CA 1.336 56.240 54.840 0.108 0.000 0.749 56 L CB -0.342 41.771 42.059 0.090 0.000 0.890 56 L HN 0.153 nan 8.230 nan 0.000 0.433 57 R N -0.376 120.161 120.500 0.062 0.000 2.165 57 R HA -0.254 4.086 4.340 -0.000 0.000 0.254 57 R C 2.036 178.352 176.300 0.027 0.000 1.153 57 R CA 2.143 58.271 56.100 0.045 0.000 0.971 57 R CB -0.127 30.194 30.300 0.035 0.000 0.878 57 R HN 0.477 nan 8.270 nan 0.000 0.449 58 E N -0.266 119.953 120.200 0.031 0.000 2.014 58 E HA -0.198 4.152 4.350 -0.000 0.000 0.190 58 E C 1.710 178.300 176.600 -0.016 0.000 0.980 58 E CA 0.996 57.403 56.400 0.012 0.000 0.807 58 E CB -0.875 28.839 29.700 0.024 0.000 0.770 58 E HN 0.436 nan 8.360 nan 0.000 0.451 59 Y N 1.580 121.822 120.300 -0.095 0.000 2.639 59 Y HA -0.182 4.368 4.550 -0.000 0.000 0.289 59 Y C 1.725 177.457 175.900 -0.280 0.000 1.155 59 Y CA 0.587 58.581 58.100 -0.177 0.000 1.379 59 Y CB 0.013 38.379 38.460 -0.157 0.000 0.967 59 Y HN -0.186 nan 8.280 nan 0.000 0.569 60 V N -0.753 118.969 119.914 -0.320 0.000 2.721 60 V HA -0.097 4.023 4.120 -0.000 0.000 0.236 60 V C 1.902 177.906 176.094 -0.150 0.000 1.116 60 V CA 1.200 63.324 62.300 -0.293 0.000 1.148 60 V CB -0.136 31.705 31.823 0.031 0.000 0.886 60 V HN 0.148 nan 8.190 nan 0.000 0.490 61 E N 0.872 121.035 120.200 -0.061 0.000 2.267 61 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 61 E C 0.275 176.835 176.600 -0.066 0.000 0.998 61 E CA 0.718 57.105 56.400 -0.021 0.000 0.830 61 E CB -0.083 29.615 29.700 -0.002 0.000 0.751 61 E HN 0.645 nan 8.360 nan 0.000 0.491 62 N N -0.673 117.939 118.700 -0.148 0.000 2.372 62 N HA 0.168 4.908 4.740 -0.000 0.000 0.285 62 N C -0.510 174.770 175.510 -0.382 0.000 1.008 62 N CA -0.123 52.823 53.050 -0.173 0.000 0.880 62 N CB 1.968 40.385 38.487 -0.116 0.000 1.239 62 N HN -0.161 nan 8.380 nan 0.000 0.484 63 T N -0.574 113.749 114.554 -0.385 0.000 6.178 63 T HA -0.102 4.248 4.350 -0.000 0.000 0.277 63 T C -1.076 173.295 174.700 -0.548 0.000 2.183 63 T CA 0.178 61.867 62.100 -0.686 0.000 3.733 63 T CB -0.616 67.332 68.868 -1.533 0.000 0.719 63 T HN 0.490 nan 8.240 nan 0.000 0.455 64 W N 1.651 122.864 121.300 -0.145 0.000 2.975 64 W HA 0.763 5.423 4.660 -0.000 0.000 0.342 64 W C -0.239 176.245 176.519 -0.058 0.000 1.168 64 W CA -1.039 56.248 57.345 -0.096 0.000 1.141 64 W CB 1.296 30.690 29.460 -0.109 0.000 1.445 64 W HN -0.025 nan 8.180 nan 0.000 0.560 65 K N 1.706 122.239 120.400 0.222 0.000 2.240 65 K HA 0.607 4.927 4.320 -0.000 0.000 0.271 65 K C -0.967 175.703 176.600 0.116 0.000 1.018 65 K CA -0.181 56.181 56.287 0.125 0.000 0.874 65 K CB 0.649 33.202 32.500 0.088 0.000 1.098 65 K HN 0.287 nan 8.250 nan 0.000 0.458 66 L N 1.609 122.906 121.223 0.123 0.000 2.332 66 L HA 0.482 4.822 4.340 -0.000 0.000 0.242 66 L C 0.332 177.313 176.870 0.185 0.000 1.127 66 L CA -0.920 54.008 54.840 0.147 0.000 0.948 66 L CB 0.386 42.525 42.059 0.133 0.000 1.553 66 L HN 0.577 nan 8.230 nan 0.000 0.419 67 E N 0.536 120.896 120.200 0.267 0.000 3.556 67 E HA -0.327 4.023 4.350 -0.000 0.000 0.346 67 E C 1.415 178.054 176.600 0.064 0.000 1.552 67 E CA 1.700 58.192 56.400 0.153 0.000 1.969 67 E CB -1.458 28.293 29.700 0.085 0.000 1.833 67 E HN 0.981 nan 8.360 nan 0.000 0.447 68 G N 1.035 109.840 108.800 0.008 0.000 2.679 68 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.222 68 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.222 68 G C 1.414 176.324 174.900 0.016 0.000 1.164 68 G CA 2.078 47.172 45.100 -0.011 0.000 0.769 68 G HN 0.539 nan 8.290 nan 0.000 0.610 69 E N -0.039 120.189 120.200 0.047 0.000 2.007 69 E HA -0.140 4.210 4.350 -0.000 0.000 0.203 69 E C 2.652 179.296 176.600 0.074 0.000 1.020 69 E CA 1.102 57.534 56.400 0.054 0.000 0.845 69 E CB -0.358 29.378 29.700 0.061 0.000 0.779 69 E HN 0.411 nan 8.360 nan 0.000 0.466 70 L N 0.546 121.846 121.223 0.128 0.000 1.957 70 L HA -0.314 4.026 4.340 -0.000 0.000 0.228 70 L C 2.662 179.631 176.870 0.165 0.000 1.086 70 L CA 1.709 56.651 54.840 0.170 0.000 0.796 70 L CB -0.588 41.642 42.059 0.285 0.000 0.900 70 L HN 0.172 nan 8.230 nan 0.000 0.439 71 R N -0.585 120.021 120.500 0.177 0.000 2.228 71 R HA -0.284 4.056 4.340 -0.000 0.000 0.264 71 R C 2.109 178.410 176.300 0.001 0.000 1.179 71 R CA 1.626 57.728 56.100 0.003 0.000 0.998 71 R CB -0.613 29.562 30.300 -0.208 0.000 0.885 71 R HN 0.542 nan 8.270 nan 0.000 0.466 72 A N 0.512 123.340 122.820 0.012 0.000 1.850 72 A HA -0.132 4.188 4.320 -0.000 0.000 0.212 72 A C 2.006 179.596 177.584 0.010 0.000 1.208 72 A CA 0.896 52.934 52.037 0.001 0.000 0.609 72 A CB -0.441 18.560 19.000 0.002 0.000 0.860 72 A HN 0.366 nan 8.150 nan 0.000 0.448 73 E N 0.084 120.299 120.200 0.026 0.000 2.045 73 E HA -0.231 4.119 4.350 -0.000 0.000 0.212 73 E C 1.933 178.541 176.600 0.013 0.000 1.039 73 E CA 2.379 58.792 56.400 0.022 0.000 0.860 73 E CB -0.345 29.375 29.700 0.033 0.000 0.776 73 E HN 0.236 nan 8.360 nan 0.000 0.467 74 V N 1.454 121.383 119.914 0.026 0.000 2.233 74 V HA -0.396 3.724 4.120 -0.000 0.000 0.252 74 V C 2.521 178.602 176.094 -0.023 0.000 1.063 74 V CA 2.407 64.714 62.300 0.012 0.000 1.032 74 V CB -1.248 30.601 31.823 0.043 0.000 0.645 74 V HN 0.571 nan 8.190 nan 0.000 0.446 75 A N 0.064 122.870 122.820 -0.023 0.000 1.869 75 A HA -0.265 4.054 4.320 -0.000 0.000 0.218 75 A C 2.469 180.022 177.584 -0.052 0.000 1.203 75 A CA 3.029 55.037 52.037 -0.049 0.000 0.638 75 A CB -1.240 17.737 19.000 -0.039 0.000 0.831 75 A HN 0.777 nan 8.150 nan 0.000 0.450 76 A N -0.276 122.526 122.820 -0.031 0.000 1.997 76 A HA -0.283 4.037 4.320 -0.000 0.000 0.221 76 A C 1.973 179.539 177.584 -0.030 0.000 1.172 76 A CA 2.100 54.122 52.037 -0.026 0.000 0.645 76 A CB -0.724 18.269 19.000 -0.012 0.000 0.813 76 A HN 0.640 nan 8.150 nan 0.000 0.454 77 N N -0.281 118.398 118.700 -0.034 0.000 2.083 77 N HA -0.088 4.652 4.740 -0.000 0.000 0.190 77 N C 1.633 177.104 175.510 -0.064 0.000 1.047 77 N CA 1.578 54.608 53.050 -0.033 0.000 0.845 77 N CB -0.538 37.936 38.487 -0.022 0.000 1.025 77 N HN 0.366 nan 8.380 nan 0.000 0.428 78 I N 2.217 122.709 120.570 -0.129 0.000 2.091 78 I HA -0.327 3.843 4.170 -0.000 0.000 0.240 78 I C 2.414 178.443 176.117 -0.147 0.000 1.046 78 I CA 1.418 62.568 61.300 -0.250 0.000 1.306 78 I CB -0.576 37.165 38.000 -0.431 0.000 1.018 78 I HN 0.222 nan 8.210 nan 0.000 0.404 79 K N 0.347 120.681 120.400 -0.110 0.000 2.107 79 K HA -0.300 4.020 4.320 -0.000 0.000 0.211 79 K C 2.406 178.982 176.600 -0.041 0.000 1.049 79 K CA 1.860 58.108 56.287 -0.066 0.000 0.927 79 K CB -0.154 32.317 32.500 -0.049 0.000 0.714 79 K HN 0.245 nan 8.250 nan 0.000 0.452 80 R N 1.358 121.837 120.500 -0.035 0.000 2.107 80 R HA -0.127 4.213 4.340 -0.000 0.000 0.223 80 R C 2.360 178.657 176.300 -0.005 0.000 1.138 80 R CA 1.877 57.968 56.100 -0.016 0.000 0.900 80 R CB -0.775 29.519 30.300 -0.010 0.000 0.814 80 R HN 0.449 nan 8.270 nan 0.000 0.437 81 L N 0.117 121.341 121.223 0.002 0.000 2.740 81 L HA -0.019 4.321 4.340 -0.000 0.000 0.242 81 L C 1.817 178.703 176.870 0.028 0.000 1.175 81 L CA 1.042 55.897 54.840 0.024 0.000 0.859 81 L CB -0.352 41.734 42.059 0.045 0.000 0.992 81 L HN 0.437 nan 8.230 nan 0.000 0.454 82 M N -0.816 118.789 119.600 0.007 0.000 2.638 82 M HA 0.067 4.547 4.480 -0.000 0.000 0.256 82 M C 0.934 177.235 176.300 0.003 0.000 1.282 82 M CA 0.590 55.894 55.300 0.007 0.000 1.155 82 M CB 0.304 32.894 32.600 -0.016 0.000 1.345 82 M HN 0.109 nan 8.290 nan 0.000 0.523 83 D N 1.826 122.224 120.400 -0.002 0.000 2.355 83 D HA 0.132 4.772 4.640 -0.000 0.000 0.218 83 D C 0.583 176.887 176.300 0.006 0.000 1.004 83 D CA 0.512 54.512 54.000 -0.000 0.000 0.880 83 D CB 0.228 41.026 40.800 -0.004 0.000 0.911 83 D HN 0.504 nan 8.370 nan 0.000 0.528 84 I N -2.934 117.643 120.570 0.011 0.000 2.493 84 I HA 0.450 4.620 4.170 -0.000 0.000 0.298 84 I C 1.389 177.520 176.117 0.024 0.000 0.998 84 I CA -0.853 60.457 61.300 0.017 0.000 1.137 84 I CB 2.014 40.025 38.000 0.019 0.000 1.310 84 I HN -0.229 nan 8.210 nan 0.000 0.445 85 G N 4.720 113.536 108.800 0.026 0.000 2.689 85 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.216 85 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.216 85 G C 0.829 175.759 174.900 0.051 0.000 1.119 85 G CA 0.429 45.549 45.100 0.034 0.000 0.732 85 G HN 0.850 nan 8.290 nan 0.000 0.576 86 C N 0.125 119.457 119.300 0.053 0.000 2.431 86 C HA -0.047 4.413 4.460 -0.000 0.000 0.397 86 C C 1.910 176.958 174.990 0.096 0.000 1.436 86 C CA -0.187 58.878 59.018 0.078 0.000 1.596 86 C CB -0.766 27.014 27.740 0.066 0.000 2.550 86 C HN 0.548 nan 8.230 nan 0.000 0.596 87 Y N 4.551 124.859 120.300 0.014 0.000 2.036 87 Y HA -0.157 4.393 4.550 -0.000 0.000 0.273 87 Y C 2.587 178.493 175.900 0.010 0.000 1.135 87 Y CA 2.568 60.673 58.100 0.008 0.000 1.106 87 Y CB -0.693 37.768 38.460 0.002 0.000 0.976 87 Y HN 0.833 nan 8.280 nan 0.000 0.483 88 R N 0.168 120.672 120.500 0.007 0.000 2.178 88 R HA -0.215 4.125 4.340 -0.000 0.000 0.257 88 R C 2.369 178.610 176.300 -0.098 0.000 1.163 88 R CA 2.055 58.097 56.100 -0.096 0.000 0.981 88 R CB -1.093 29.247 30.300 0.066 0.000 0.878 88 R HN 0.634 nan 8.270 nan 0.000 0.454 89 G N 0.388 109.181 108.800 -0.012 0.000 2.414 89 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.215 89 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.215 89 G C 1.417 176.306 174.900 -0.019 0.000 1.188 89 G CA 0.906 46.029 45.100 0.038 0.000 0.783 89 G HN 0.282 nan 8.290 nan 0.000 0.537 90 L N 0.111 121.276 121.223 -0.097 0.000 2.013 90 L HA -0.163 4.177 4.340 -0.000 0.000 0.212 90 L C 3.173 179.940 176.870 -0.171 0.000 1.073 90 L CA 1.237 56.005 54.840 -0.119 0.000 0.753 90 L CB -0.499 41.478 42.059 -0.137 0.000 0.890 90 L HN 0.072 nan 8.230 nan 0.000 0.432 91 R N -0.671 119.628 120.500 -0.335 0.000 2.117 91 R HA -0.171 4.169 4.340 -0.000 0.000 0.243 91 R C 2.196 178.373 176.300 -0.206 0.000 1.143 91 R CA 1.316 57.217 56.100 -0.331 0.000 0.968 91 R CB -1.161 28.858 30.300 -0.470 0.000 0.863 91 R HN 0.515 nan 8.270 nan 0.000 0.444 92 H N 0.554 119.549 119.070 -0.125 0.000 2.357 92 H HA 0.043 4.599 4.556 -0.000 0.000 0.301 92 H C 2.182 177.472 175.328 -0.063 0.000 1.082 92 H CA 1.220 57.222 56.048 -0.076 0.000 1.342 92 H CB 0.130 29.856 29.762 -0.059 0.000 1.389 92 H HN 0.164 nan 8.280 nan 0.000 0.511 93 R N 0.221 120.756 120.500 0.059 0.000 2.081 93 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 93 R C 2.228 178.527 176.300 -0.002 0.000 1.131 93 R CA 0.744 56.855 56.100 0.019 0.000 0.960 93 R CB 0.092 30.391 30.300 -0.001 0.000 0.856 93 R HN 0.110 nan 8.270 nan 0.000 0.436 94 R N -0.338 120.145 120.500 -0.029 0.000 2.236 94 R HA 0.016 4.356 4.340 -0.000 0.000 0.208 94 R C 1.115 177.398 176.300 -0.028 0.000 1.036 94 R CA 0.857 56.937 56.100 -0.033 0.000 1.001 94 R CB -0.310 29.957 30.300 -0.054 0.000 0.896 94 R HN 0.517 nan 8.270 nan 0.000 0.464 95 G N 1.204 109.990 108.800 -0.024 0.000 2.176 95 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.252 95 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.252 95 G C -0.093 174.783 174.900 -0.040 0.000 1.024 95 G CA 0.194 45.285 45.100 -0.016 0.000 0.755 95 G HN 0.226 nan 8.290 nan 0.000 0.507 96 L N 1.118 122.298 121.223 -0.073 0.000 2.331 96 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 96 L C -1.460 175.344 176.870 -0.111 0.000 1.022 96 L CA -2.642 52.154 54.840 -0.074 0.000 0.812 96 L CB 1.664 43.682 42.059 -0.067 0.000 1.257 96 L HN -0.089 nan 8.230 nan 0.000 0.435 97 P HA -0.115 nan 4.420 nan 0.000 0.264 97 P C -0.173 177.048 177.300 -0.132 0.000 1.173 97 P CA 0.238 63.284 63.100 -0.091 0.000 0.761 97 P CB 0.546 32.219 31.700 -0.046 0.000 0.794 98 V N 2.705 122.522 119.914 -0.163 0.000 2.988 98 V HA 0.266 4.386 4.120 -0.000 0.000 0.356 98 V C 1.194 177.247 176.094 -0.069 0.000 1.380 98 V CA 0.200 62.389 62.300 -0.184 0.000 1.184 98 V CB -0.828 30.771 31.823 -0.373 0.000 1.204 98 V HN 0.549 nan 8.190 nan 0.000 0.530 99 R N 0.907 121.391 120.500 -0.027 0.000 2.617 99 R HA 0.373 4.713 4.340 -0.000 0.000 0.432 99 R C 0.905 177.216 176.300 0.019 0.000 1.018 99 R CA 0.097 56.199 56.100 0.003 0.000 1.077 99 R CB 1.314 31.609 30.300 -0.008 0.000 1.394 99 R HN 0.468 nan 8.270 nan 0.000 0.608 100 G N 2.297 111.122 108.800 0.043 0.000 2.363 100 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.286 100 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.286 100 G C -0.369 174.543 174.900 0.020 0.000 0.975 100 G CA 0.358 45.484 45.100 0.043 0.000 1.309 100 G HN 0.336 nan 8.290 nan 0.000 0.491 101 Q N -0.966 118.843 119.800 0.015 0.000 2.399 101 Q HA 0.615 4.955 4.340 -0.000 0.000 0.276 101 Q C 0.498 176.503 176.000 0.008 0.000 1.098 101 Q CA -1.107 54.699 55.803 0.006 0.000 0.827 101 Q CB 1.251 29.988 28.738 -0.002 0.000 1.386 101 Q HN 0.652 nan 8.270 nan 0.000 0.443 102 R N -0.168 120.335 120.500 0.004 0.000 2.402 102 R HA 0.069 4.409 4.340 -0.000 0.000 0.331 102 R C 0.270 176.571 176.300 0.003 0.000 1.040 102 R CA 0.460 56.563 56.100 0.005 0.000 0.980 102 R CB -0.338 29.964 30.300 0.002 0.000 0.967 102 R HN 0.757 nan 8.270 nan 0.000 0.440 103 T N -0.093 114.465 114.554 0.006 0.000 3.194 103 T HA 0.002 4.352 4.350 -0.000 0.000 0.251 103 T C 1.446 176.147 174.700 0.002 0.000 1.132 103 T CA 0.009 62.111 62.100 0.003 0.000 1.028 103 T CB -0.014 68.858 68.868 0.005 0.000 0.976 103 T HN 0.705 nan 8.240 nan 0.000 0.535 104 R N 1.076 121.577 120.500 0.003 0.000 2.240 104 R HA 0.058 4.398 4.340 -0.000 0.000 0.203 104 R C 1.089 177.390 176.300 0.000 0.000 1.011 104 R CA 1.385 57.486 56.100 0.002 0.000 1.007 104 R CB 0.068 30.370 30.300 0.002 0.000 0.911 104 R HN 0.673 nan 8.270 nan 0.000 0.468 105 T N -2.696 111.857 114.554 -0.000 0.000 2.478 105 T HA 0.130 4.480 4.350 -0.000 0.000 0.192 105 T C -0.670 174.029 174.700 -0.003 0.000 0.724 105 T CA -0.809 61.290 62.100 -0.001 0.000 1.389 105 T CB -0.273 68.594 68.868 -0.001 0.000 1.952 105 T HN 0.073 nan 8.240 nan 0.000 0.437 106 N N 2.329 121.028 118.700 -0.003 0.000 2.182 106 N HA 0.286 5.026 4.740 -0.000 0.000 0.283 106 N C 0.196 175.703 175.510 -0.005 0.000 1.380 106 N CA 0.732 53.779 53.050 -0.004 0.000 0.874 106 N CB 0.200 38.685 38.487 -0.004 0.000 1.190 106 N HN 0.976 nan 8.380 nan 0.000 0.494 107 A N 1.981 124.797 122.820 -0.006 0.000 2.441 107 A HA 0.100 4.420 4.320 -0.000 0.000 0.209 107 A C 1.304 178.883 177.584 -0.009 0.000 1.645 107 A CA -0.487 51.545 52.037 -0.009 0.000 1.362 107 A CB 0.313 19.308 19.000 -0.009 0.000 1.035 107 A HN 0.309 nan 8.150 nan 0.000 0.487 108 R N -0.150 120.346 120.500 -0.007 0.000 2.096 108 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 108 R C 2.015 178.312 176.300 -0.006 0.000 1.127 108 R CA 1.843 57.940 56.100 -0.006 0.000 0.968 108 R CB -1.476 28.821 30.300 -0.004 0.000 0.861 108 R HN 0.490 nan 8.270 nan 0.000 0.440 109 T N 0.156 114.707 114.554 -0.006 0.000 2.869 109 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 109 T C 1.846 176.543 174.700 -0.005 0.000 1.082 109 T CA 1.662 63.758 62.100 -0.005 0.000 1.123 109 T CB 0.030 68.894 68.868 -0.006 0.000 0.856 109 T HN 0.127 nan 8.240 nan 0.000 0.499 110 R N -0.405 120.090 120.500 -0.009 0.000 2.164 110 R HA 0.351 4.691 4.340 -0.000 0.000 0.198 110 R C 2.513 178.807 176.300 -0.010 0.000 1.028 110 R CA 0.573 56.667 56.100 -0.011 0.000 1.083 110 R CB 0.113 30.399 30.300 -0.023 0.000 1.026 110 R HN 0.180 nan 8.270 nan 0.000 0.514 111 K N -0.457 119.937 120.400 -0.010 0.000 2.148 111 K HA 0.105 4.425 4.320 -0.000 0.000 0.204 111 K C 0.766 177.363 176.600 -0.005 0.000 1.050 111 K CA 1.100 57.382 56.287 -0.009 0.000 0.942 111 K CB 0.161 32.656 32.500 -0.008 0.000 0.724 111 K HN 0.378 nan 8.250 nan 0.000 0.446 112 G N 0.583 109.381 108.800 -0.004 0.000 2.659 112 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.214 112 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.214 112 G C -2.759 172.140 174.900 -0.003 0.000 1.191 112 G CA -0.801 44.297 45.100 -0.003 0.000 1.141 112 G HN 0.095 nan 8.290 nan 0.000 0.581 113 P HA 0.589 nan 4.420 nan 0.000 0.290 113 P C -0.589 176.710 177.300 -0.002 0.000 1.283 113 P CA -0.722 62.377 63.100 -0.002 0.000 0.869 113 P CB 0.848 32.547 31.700 -0.002 0.000 1.100 114 R N 1.919 122.417 120.500 -0.002 0.000 2.446 114 R HA 0.032 4.372 4.340 -0.000 0.000 0.314 114 R C 0.136 176.435 176.300 -0.002 0.000 1.003 114 R CA 0.415 56.514 56.100 -0.002 0.000 1.018 114 R CB 0.003 30.302 30.300 -0.002 0.000 0.945 114 R HN 0.373 nan 8.270 nan 0.000 0.419 115 K N 2.614 123.013 120.400 -0.002 0.000 2.765 115 K HA 0.089 4.409 4.320 -0.000 0.000 0.246 115 K C -0.161 176.439 176.600 -0.001 0.000 1.254 115 K CA -0.154 56.132 56.287 -0.002 0.000 1.219 115 K CB 0.545 33.044 32.500 -0.002 0.000 1.747 115 K HN 0.440 nan 8.250 nan 0.000 0.372 116 T N 1.045 115.598 114.554 -0.001 0.000 2.939 116 T HA -0.010 4.340 4.350 -0.000 0.000 0.312 116 T C 0.629 175.328 174.700 -0.001 0.000 1.064 116 T CA 0.042 62.142 62.100 -0.001 0.000 1.136 116 T CB 0.507 69.374 68.868 -0.001 0.000 1.035 116 T HN 0.052 nan 8.240 nan 0.000 0.538 117 V N 0.979 120.893 119.914 -0.001 0.000 3.229 117 V HA 0.727 4.847 4.120 -0.000 0.000 0.310 117 V C 0.646 176.740 176.094 -0.000 0.000 1.206 117 V CA -1.174 61.126 62.300 -0.000 0.000 1.051 117 V CB 1.678 33.501 31.823 -0.000 0.000 1.183 117 V HN 0.928 nan 8.190 nan 0.000 0.466 118 A N 0.659 123.479 122.820 -0.000 0.000 3.197 118 A HA 0.579 4.899 4.320 -0.000 0.000 0.263 118 A C 0.960 178.544 177.584 -0.000 0.000 1.524 118 A CA 0.265 52.302 52.037 -0.000 0.000 1.176 118 A CB -1.266 17.734 19.000 -0.000 0.000 1.096 118 A HN 1.143 nan 8.150 nan 0.000 0.655 119 G N 0.198 108.998 108.800 -0.000 0.000 2.855 119 G HA2 0.135 4.095 3.960 -0.000 0.000 0.248 119 G HA3 0.135 4.095 3.960 -0.000 0.000 0.248 119 G C 0.378 175.278 174.900 0.000 0.000 1.243 119 G CA -0.168 44.932 45.100 -0.000 0.000 0.881 119 G HN 0.719 nan 8.290 nan 0.000 0.598 120 K N -0.607 119.793 120.400 0.000 0.000 2.132 120 K HA 0.304 4.624 4.320 -0.000 0.000 0.240 120 K C 0.697 177.297 176.600 -0.000 0.000 1.036 120 K CA 0.123 56.410 56.287 0.000 0.000 0.888 120 K CB 0.397 32.897 32.500 0.000 0.000 1.071 120 K HN 0.578 nan 8.250 nan 0.000 0.502 121 K N 0.365 120.765 120.400 -0.000 0.000 2.999 121 K HA 0.087 4.407 4.320 -0.000 0.000 0.255 121 K C -0.690 175.910 176.600 -0.000 0.000 1.659 121 K CA -0.604 55.683 56.287 -0.000 0.000 1.029 121 K CB -0.232 32.268 32.500 -0.000 0.000 2.182 121 K HN 0.172 nan 8.250 nan 0.000 0.396 122 K N 2.168 122.568 120.400 -0.000 0.000 2.255 122 K HA 0.125 4.445 4.320 -0.000 0.000 0.269 122 K C -1.178 175.422 176.600 -0.000 0.000 1.158 122 K CA 0.667 56.954 56.287 -0.000 0.000 1.155 122 K CB -0.507 31.993 32.500 -0.000 0.000 0.889 122 K HN 0.516 nan 8.250 nan 0.000 0.440 123 A N 5.337 128.157 122.820 -0.000 0.000 1.819 123 A HA 0.163 4.483 4.320 -0.000 0.000 0.235 123 A C -2.353 175.231 177.584 -0.000 0.000 2.731 123 A CA -0.896 51.141 52.037 -0.000 0.000 2.132 123 A CB -0.728 18.272 19.000 -0.000 0.000 0.337 123 A HN 0.574 nan 8.150 nan 0.000 0.964 124 P HA -0.157 nan 4.420 nan 0.000 0.061 124 P C 0.787 178.086 177.300 -0.000 0.000 0.594 124 P CA 1.167 64.267 63.100 -0.000 0.000 1.066 124 P CB -0.205 31.494 31.700 -0.000 0.000 1.777 125 R N 0.919 121.419 120.500 -0.000 0.000 2.389 125 R HA 0.033 4.373 4.340 -0.000 0.000 0.210 125 R C 0.488 176.788 176.300 -0.000 0.000 1.157 125 R CA 0.565 56.665 56.100 -0.000 0.000 1.169 125 R CB -0.533 29.767 30.300 -0.000 0.000 1.004 125 R HN 0.314 nan 8.270 nan 0.000 0.482 126 K N 0.000 120.400 120.400 -0.000 0.000 2.780 126 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 126 K CA 0.000 56.287 56.287 -0.001 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.001 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543