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 3knh_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK 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 0.000 177.594 177.584 0.017 0.000 1.274 2 A CA 0.000 52.045 52.037 0.013 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 R N 0.165 120.676 120.500 0.019 0.000 2.340 3 R HA 0.746 5.086 4.340 -0.000 0.000 0.300 3 R C -0.605 175.715 176.300 0.033 0.000 1.069 3 R CA 0.321 56.435 56.100 0.023 0.000 0.984 3 R CB 0.876 31.187 30.300 0.018 0.000 1.003 3 R HN 0.521 nan 8.270 nan 0.000 0.459 4 I N 0.638 121.233 120.570 0.040 0.000 3.006 4 I HA 0.270 4.440 4.170 -0.000 0.000 0.306 4 I C -0.446 175.705 176.117 0.057 0.000 1.250 4 I CA -1.058 60.274 61.300 0.052 0.000 0.996 4 I CB 2.117 40.156 38.000 0.065 0.000 1.261 4 I HN 0.803 nan 8.210 nan 0.000 0.442 5 A N 3.777 126.634 122.820 0.062 0.000 1.797 5 A HA 0.110 4.430 4.320 -0.000 0.000 0.241 5 A C 1.184 178.801 177.584 0.056 0.000 1.262 5 A CA 1.418 53.494 52.037 0.065 0.000 0.738 5 A CB -1.647 17.401 19.000 0.080 0.000 1.189 5 A HN 1.983 nan 8.150 nan 0.000 0.272 6 G N -1.585 107.241 108.800 0.043 0.000 4.391 6 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.210 6 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.210 6 G C 0.891 175.808 174.900 0.028 0.000 1.547 6 G CA 0.832 45.953 45.100 0.034 0.000 1.103 6 G HN 1.910 nan 8.290 nan 0.000 0.637 7 V N 0.474 120.406 119.914 0.031 0.000 3.034 7 V HA 0.226 4.346 4.120 -0.000 0.000 0.243 7 V C 0.542 176.653 176.094 0.028 0.000 1.717 7 V CA 0.760 63.075 62.300 0.025 0.000 1.035 7 V CB 0.159 31.993 31.823 0.018 0.000 0.973 7 V HN 0.601 nan 8.190 nan 0.000 0.404 8 E N 1.530 121.752 120.200 0.036 0.000 3.483 8 E HA -0.190 4.160 4.350 -0.000 0.000 0.319 8 E C -0.943 175.674 176.600 0.029 0.000 0.731 8 E CA 0.654 57.079 56.400 0.042 0.000 1.104 8 E CB 0.065 29.802 29.700 0.062 0.000 0.841 8 E HN 0.402 nan 8.360 nan 0.000 0.518 9 I N 5.551 126.129 120.570 0.014 0.000 2.621 9 I HA 0.178 4.348 4.170 -0.000 0.000 0.276 9 I C -1.944 174.156 176.117 -0.028 0.000 1.118 9 I CA -1.685 59.614 61.300 -0.001 0.000 1.159 9 I CB 0.658 38.655 38.000 -0.004 0.000 1.357 9 I HN 0.282 nan 8.210 nan 0.000 0.513 10 P HA 0.474 nan 4.420 nan 0.000 0.274 10 P C -0.349 176.903 177.300 -0.080 0.000 1.237 10 P CA -0.343 62.705 63.100 -0.088 0.000 0.793 10 P CB 1.720 33.393 31.700 -0.045 0.000 0.977 11 R N -0.350 120.079 120.500 -0.119 0.000 3.142 11 R HA 0.223 4.563 4.340 -0.000 0.000 0.260 11 R C 0.153 176.408 176.300 -0.075 0.000 1.129 11 R CA -0.948 55.105 56.100 -0.078 0.000 0.976 11 R CB 0.076 30.337 30.300 -0.066 0.000 1.396 11 R HN 0.391 nan 8.270 nan 0.000 0.434 12 N N 2.103 120.773 118.700 -0.050 0.000 2.931 12 N HA -0.249 4.491 4.740 -0.000 0.000 0.281 12 N C -0.333 175.156 175.510 -0.036 0.000 1.041 12 N CA 1.310 54.338 53.050 -0.036 0.000 0.887 12 N CB -0.426 38.042 38.487 -0.033 0.000 0.913 12 N HN 0.330 nan 8.380 nan 0.000 0.609 13 K N -0.341 120.039 120.400 -0.033 0.000 2.228 13 K HA 0.306 4.626 4.320 -0.000 0.000 0.261 13 K C -0.748 175.851 176.600 -0.003 0.000 0.941 13 K CA -0.812 55.463 56.287 -0.020 0.000 0.792 13 K CB 1.244 33.722 32.500 -0.037 0.000 1.495 13 K HN -0.149 nan 8.250 nan 0.000 0.387 14 R N 2.506 123.014 120.500 0.014 0.000 2.325 14 R HA 0.044 4.384 4.340 -0.000 0.000 0.323 14 R C 1.416 177.736 176.300 0.032 0.000 1.177 14 R CA 0.301 56.414 56.100 0.023 0.000 1.018 14 R CB -0.159 30.159 30.300 0.029 0.000 1.070 14 R HN 0.641 nan 8.270 nan 0.000 0.495 15 V N 0.997 120.926 119.914 0.025 0.000 2.277 15 V HA -0.402 3.718 4.120 -0.000 0.000 0.261 15 V C 1.524 177.649 176.094 0.052 0.000 1.091 15 V CA 2.507 64.827 62.300 0.033 0.000 1.090 15 V CB -0.584 31.257 31.823 0.029 0.000 0.704 15 V HN 0.657 nan 8.190 nan 0.000 0.455 16 D N 0.206 120.636 120.400 0.050 0.000 2.403 16 D HA -0.044 4.596 4.640 -0.000 0.000 0.227 16 D C 1.471 177.812 176.300 0.068 0.000 0.995 16 D CA 1.333 55.365 54.000 0.055 0.000 0.928 16 D CB -0.178 40.647 40.800 0.042 0.000 0.887 16 D HN 0.547 nan 8.370 nan 0.000 0.529 17 V N -0.674 119.294 119.914 0.090 0.000 3.612 17 V HA 0.308 4.428 4.120 -0.000 0.000 0.268 17 V C 2.314 178.558 176.094 0.250 0.000 1.365 17 V CA 0.483 62.870 62.300 0.145 0.000 1.044 17 V CB 0.397 32.307 31.823 0.145 0.000 0.820 17 V HN 0.302 nan 8.190 nan 0.000 0.444 18 A N 0.650 123.556 122.820 0.143 0.000 1.874 18 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 18 A C 2.030 179.704 177.584 0.149 0.000 1.189 18 A CA 1.205 53.298 52.037 0.094 0.000 0.615 18 A CB -0.386 18.620 19.000 0.010 0.000 0.830 18 A HN 0.318 nan 8.150 nan 0.000 0.443 19 L N 0.387 121.678 121.223 0.114 0.000 2.127 19 L HA -0.149 4.191 4.340 -0.000 0.000 0.211 19 L C 2.612 179.546 176.870 0.106 0.000 1.089 19 L CA 2.280 57.181 54.840 0.103 0.000 0.757 19 L CB -2.187 39.926 42.059 0.091 0.000 0.899 19 L HN 0.369 nan 8.230 nan 0.000 0.434 20 T N -0.908 113.720 114.554 0.123 0.000 2.624 20 T HA -0.251 4.099 4.350 -0.000 0.000 0.268 20 T C 1.167 175.908 174.700 0.068 0.000 1.041 20 T CA 1.260 63.401 62.100 0.068 0.000 1.159 20 T CB -0.504 68.400 68.868 0.060 0.000 0.863 20 T HN 0.169 nan 8.240 nan 0.000 0.434 21 Y N 1.448 121.751 120.300 0.005 0.000 3.058 21 Y HA 0.263 4.813 4.550 -0.000 0.000 0.376 21 Y C 0.326 176.242 175.900 0.027 0.000 1.037 21 Y CA -0.268 57.842 58.100 0.017 0.000 1.707 21 Y CB -1.325 37.146 38.460 0.018 0.000 1.848 21 Y HN 0.254 nan 8.280 nan 0.000 0.444 22 I N -0.850 119.789 120.570 0.116 0.000 2.498 22 I HA 0.130 4.300 4.170 -0.000 0.000 0.290 22 I C -0.710 175.445 176.117 0.063 0.000 1.032 22 I CA -1.347 60.010 61.300 0.095 0.000 1.073 22 I CB 1.707 39.743 38.000 0.061 0.000 1.251 22 I HN -0.067 nan 8.210 nan 0.000 0.426 23 Y N 5.325 125.613 120.300 -0.019 0.000 2.436 23 Y HA 0.422 4.972 4.550 -0.000 0.000 0.336 23 Y C 1.145 177.008 175.900 -0.063 0.000 1.049 23 Y CA 1.229 59.305 58.100 -0.040 0.000 1.294 23 Y CB 0.660 39.107 38.460 -0.022 0.000 1.179 23 Y HN 0.821 nan 8.280 nan 0.000 0.520 24 G N 4.781 113.301 108.800 -0.468 0.000 2.184 24 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.206 24 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.206 24 G C -0.743 173.922 174.900 -0.391 0.000 0.995 24 G CA -0.041 44.816 45.100 -0.405 0.000 0.651 24 G HN 0.536 nan 8.290 nan 0.000 0.511 25 I N 1.225 121.617 120.570 -0.297 0.000 2.478 25 I HA 0.710 4.880 4.170 -0.000 0.000 0.287 25 I C 0.853 176.851 176.117 -0.199 0.000 1.042 25 I CA 0.135 61.267 61.300 -0.279 0.000 1.067 25 I CB 1.665 39.566 38.000 -0.165 0.000 1.233 25 I HN 0.228 nan 8.210 nan 0.000 0.431 26 G N 3.665 112.340 108.800 -0.209 0.000 3.247 26 G HA2 0.307 4.267 3.960 -0.000 0.000 0.163 26 G HA3 0.307 4.267 3.960 -0.000 0.000 0.163 26 G C 0.510 175.355 174.900 -0.092 0.000 1.206 26 G CA -0.094 44.921 45.100 -0.142 0.000 0.918 26 G HN 0.410 nan 8.290 nan 0.000 0.625 27 K N -0.458 119.899 120.400 -0.071 0.000 2.099 27 K HA 0.312 4.632 4.320 -0.000 0.000 0.203 27 K C 2.533 179.121 176.600 -0.020 0.000 1.047 27 K CA 1.638 57.904 56.287 -0.034 0.000 0.963 27 K CB -0.698 31.786 32.500 -0.027 0.000 0.759 27 K HN 0.336 nan 8.250 nan 0.000 0.451 28 A N 1.428 124.230 122.820 -0.030 0.000 1.828 28 A HA -0.147 4.173 4.320 -0.000 0.000 0.215 28 A C 2.111 179.711 177.584 0.027 0.000 1.203 28 A CA 1.739 53.778 52.037 0.003 0.000 0.614 28 A CB -0.687 18.312 19.000 -0.002 0.000 0.844 28 A HN 0.320 nan 8.150 nan 0.000 0.445 29 R N -0.439 120.011 120.500 -0.082 0.000 2.140 29 R HA -0.251 4.089 4.340 -0.000 0.000 0.250 29 R C 2.391 178.744 176.300 0.089 0.000 1.150 29 R CA 1.461 57.452 56.100 -0.182 0.000 0.966 29 R CB -0.718 29.118 30.300 -0.773 0.000 0.869 29 R HN 0.576 nan 8.270 nan 0.000 0.445 30 A N 1.448 124.282 122.820 0.023 0.000 1.821 30 A HA -0.180 4.140 4.320 -0.000 0.000 0.215 30 A C 2.047 179.694 177.584 0.105 0.000 1.214 30 A CA 1.368 53.452 52.037 0.079 0.000 0.608 30 A CB -0.476 18.546 19.000 0.037 0.000 0.862 30 A HN 0.182 nan 8.150 nan 0.000 0.448 31 K N -0.906 119.535 120.400 0.068 0.000 1.987 31 K HA -0.222 4.098 4.320 -0.000 0.000 0.216 31 K C 2.134 178.780 176.600 0.077 0.000 1.051 31 K CA 1.546 57.868 56.287 0.058 0.000 0.942 31 K CB -0.307 32.217 32.500 0.039 0.000 0.722 31 K HN 0.463 nan 8.250 nan 0.000 0.444 32 E N 0.446 120.713 120.200 0.111 0.000 2.197 32 E HA -0.248 4.102 4.350 -0.000 0.000 0.205 32 E C 1.606 178.279 176.600 0.123 0.000 1.029 32 E CA 1.859 58.343 56.400 0.140 0.000 0.828 32 E CB -0.077 29.768 29.700 0.242 0.000 0.737 32 E HN 0.377 nan 8.360 nan 0.000 0.464 33 A N -0.264 122.674 122.820 0.197 0.000 2.132 33 A HA 0.089 4.409 4.320 -0.000 0.000 0.213 33 A C 2.259 179.803 177.584 -0.066 0.000 1.154 33 A CA 0.084 52.173 52.037 0.087 0.000 0.753 33 A CB -0.125 19.161 19.000 0.478 0.000 0.826 33 A HN 0.232 nan 8.150 nan 0.000 0.469 34 L N 0.054 121.280 121.223 0.006 0.000 2.313 34 L HA -0.088 4.252 4.340 -0.000 0.000 0.214 34 L C 2.227 179.066 176.870 -0.053 0.000 1.119 34 L CA 1.245 56.076 54.840 -0.015 0.000 0.809 34 L CB -0.273 41.797 42.059 0.018 0.000 0.933 34 L HN 0.662 nan 8.230 nan 0.000 0.449 35 E N -0.674 119.489 120.200 -0.062 0.000 2.489 35 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 35 E C 1.297 177.828 176.600 -0.115 0.000 1.057 35 E CA 0.110 56.471 56.400 -0.065 0.000 0.866 35 E CB 0.241 29.917 29.700 -0.039 0.000 0.916 35 E HN 0.317 nan 8.360 nan 0.000 0.500 36 K N 0.936 121.212 120.400 -0.207 0.000 2.225 36 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 36 K C 2.287 178.728 176.600 -0.265 0.000 1.047 36 K CA 1.627 57.725 56.287 -0.315 0.000 0.970 36 K CB -0.454 31.644 32.500 -0.669 0.000 0.939 36 K HN 0.244 nan 8.250 nan 0.000 0.472 37 T N -0.975 113.427 114.554 -0.253 0.000 3.118 37 T HA 0.121 4.471 4.350 -0.000 0.000 0.260 37 T C 0.998 175.655 174.700 -0.071 0.000 1.139 37 T CA 0.468 62.494 62.100 -0.123 0.000 1.085 37 T CB -0.424 68.413 68.868 -0.052 0.000 0.934 37 T HN 0.358 nan 8.240 nan 0.000 0.518 38 G N 1.421 110.174 108.800 -0.080 0.000 2.392 38 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.256 38 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.256 38 G C -0.388 174.496 174.900 -0.027 0.000 0.920 38 G CA -0.102 44.969 45.100 -0.048 0.000 1.316 38 G HN 0.723 nan 8.290 nan 0.000 0.416 39 I N 0.915 121.473 120.570 -0.020 0.000 2.560 39 I HA 0.116 4.286 4.170 -0.000 0.000 0.283 39 I C 0.173 176.289 176.117 -0.001 0.000 1.115 39 I CA -1.168 60.128 61.300 -0.006 0.000 1.066 39 I CB 1.725 39.726 38.000 0.002 0.000 1.221 39 I HN 0.368 nan 8.210 nan 0.000 0.450 40 N N 8.551 127.250 118.700 -0.001 0.000 2.291 40 N HA -0.045 4.695 4.740 -0.000 0.000 0.281 40 N C -1.705 173.809 175.510 0.007 0.000 1.388 40 N CA -0.571 52.480 53.050 0.002 0.000 0.920 40 N CB 0.563 39.052 38.487 0.002 0.000 1.276 40 N HN 0.295 nan 8.380 nan 0.000 0.493 41 P HA -0.124 nan 4.420 nan 0.000 0.231 41 P C 0.257 177.567 177.300 0.017 0.000 1.154 41 P CA 0.922 64.032 63.100 0.017 0.000 0.762 41 P CB 0.132 31.843 31.700 0.018 0.000 0.790 42 A N -0.533 122.294 122.820 0.012 0.000 1.908 42 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 42 A C 0.917 178.507 177.584 0.011 0.000 1.378 42 A CA 0.974 53.017 52.037 0.011 0.000 0.613 42 A CB -1.652 17.353 19.000 0.008 0.000 1.053 42 A HN 0.254 nan 8.150 nan 0.000 0.484 43 T N 1.467 116.026 114.554 0.008 0.000 2.819 43 T HA 0.156 4.506 4.350 -0.000 0.000 0.282 43 T C 0.194 174.898 174.700 0.007 0.000 1.013 43 T CA -0.461 61.643 62.100 0.007 0.000 1.159 43 T CB -0.119 68.752 68.868 0.005 0.000 1.007 43 T HN 0.356 nan 8.240 nan 0.000 0.514 44 R N 2.827 123.330 120.500 0.005 0.000 2.811 44 R HA 0.077 4.417 4.340 -0.000 0.000 0.265 44 R C 1.649 177.949 176.300 0.001 0.000 1.026 44 R CA -0.676 55.425 56.100 0.002 0.000 1.142 44 R CB -0.492 29.806 30.300 -0.002 0.000 1.027 44 R HN 0.562 nan 8.270 nan 0.000 0.465 45 V N 1.924 121.837 119.914 -0.002 0.000 2.594 45 V HA -0.243 3.877 4.120 -0.000 0.000 0.253 45 V C 2.037 178.129 176.094 -0.004 0.000 1.069 45 V CA 2.251 64.550 62.300 -0.002 0.000 1.082 45 V CB -0.739 31.078 31.823 -0.009 0.000 0.680 45 V HN 0.761 nan 8.190 nan 0.000 0.469 46 K N 1.874 122.269 120.400 -0.008 0.000 2.616 46 K HA -0.084 4.236 4.320 -0.000 0.000 0.192 46 K C -0.725 175.873 176.600 -0.003 0.000 1.031 46 K CA 1.095 57.378 56.287 -0.007 0.000 1.004 46 K CB -0.369 32.125 32.500 -0.010 0.000 0.810 46 K HN 0.677 nan 8.250 nan 0.000 0.497 47 D N 0.844 121.244 120.400 -0.000 0.000 2.369 47 D HA 0.294 4.934 4.640 -0.000 0.000 0.212 47 D C -0.854 175.448 176.300 0.004 0.000 1.326 47 D CA -0.619 53.382 54.000 0.001 0.000 0.933 47 D CB 0.528 41.328 40.800 0.001 0.000 1.516 47 D HN 0.244 nan 8.370 nan 0.000 0.557 48 L N -0.948 120.278 121.223 0.005 0.000 3.481 48 L HA 0.546 4.886 4.340 -0.000 0.000 0.267 48 L C -0.454 176.421 176.870 0.008 0.000 0.972 48 L CA -1.199 53.645 54.840 0.007 0.000 1.150 48 L CB 0.974 43.038 42.059 0.009 0.000 1.902 48 L HN 0.353 nan 8.230 nan 0.000 0.561 49 T N -1.613 112.945 114.554 0.007 0.000 2.704 49 T HA -0.104 4.246 4.350 -0.000 0.000 0.251 49 T C 0.912 175.618 174.700 0.010 0.000 1.019 49 T CA 0.555 62.660 62.100 0.007 0.000 1.146 49 T CB 0.484 69.356 68.868 0.007 0.000 1.043 49 T HN 0.831 nan 8.240 nan 0.000 0.466 50 E N 1.849 122.055 120.200 0.009 0.000 2.401 50 E HA -0.109 4.241 4.350 -0.000 0.000 0.199 50 E C 2.132 178.741 176.600 0.014 0.000 1.023 50 E CA 1.194 57.601 56.400 0.012 0.000 0.859 50 E CB -0.439 29.267 29.700 0.010 0.000 0.780 50 E HN 0.879 nan 8.360 nan 0.000 0.523 51 A N 0.709 123.537 122.820 0.013 0.000 1.861 51 A HA -0.083 4.237 4.320 -0.000 0.000 0.212 51 A C 2.016 179.611 177.584 0.018 0.000 1.199 51 A CA 0.720 52.766 52.037 0.015 0.000 0.613 51 A CB -0.287 18.720 19.000 0.011 0.000 0.846 51 A HN 0.134 nan 8.150 nan 0.000 0.446 52 E N -0.135 120.075 120.200 0.015 0.000 2.114 52 E HA -0.193 4.157 4.350 -0.000 0.000 0.199 52 E C 2.003 178.619 176.600 0.026 0.000 1.008 52 E CA 1.611 58.021 56.400 0.017 0.000 0.810 52 E CB -0.311 29.397 29.700 0.013 0.000 0.739 52 E HN 0.373 nan 8.360 nan 0.000 0.456 53 V N 0.557 120.487 119.914 0.026 0.000 2.233 53 V HA -0.277 3.843 4.120 -0.000 0.000 0.247 53 V C 2.362 178.480 176.094 0.041 0.000 1.050 53 V CA 1.633 63.952 62.300 0.032 0.000 1.010 53 V CB -0.530 31.308 31.823 0.025 0.000 0.637 53 V HN 0.132 nan 8.190 nan 0.000 0.444 54 V N 0.137 120.072 119.914 0.034 0.000 2.214 54 V HA -0.384 3.736 4.120 -0.000 0.000 0.247 54 V C 2.527 178.652 176.094 0.051 0.000 1.051 54 V CA 2.759 65.082 62.300 0.038 0.000 1.003 54 V CB -0.908 30.932 31.823 0.029 0.000 0.635 54 V HN 0.543 nan 8.190 nan 0.000 0.447 55 R N -0.488 120.041 120.500 0.047 0.000 2.159 55 R HA -0.256 4.084 4.340 -0.000 0.000 0.252 55 R C 2.315 178.674 176.300 0.098 0.000 1.144 55 R CA 2.328 58.464 56.100 0.060 0.000 0.961 55 R CB -0.480 29.842 30.300 0.038 0.000 0.877 55 R HN 0.445 nan 8.270 nan 0.000 0.444 56 L N 1.267 122.543 121.223 0.088 0.000 1.943 56 L HA -0.226 4.114 4.340 -0.000 0.000 0.215 56 L C 2.445 179.410 176.870 0.157 0.000 1.074 56 L CA 2.206 57.121 54.840 0.124 0.000 0.759 56 L CB -1.341 40.773 42.059 0.092 0.000 0.888 56 L HN 0.343 nan 8.230 nan 0.000 0.433 57 R N -0.421 120.144 120.500 0.109 0.000 2.133 57 R HA -0.258 4.082 4.340 -0.000 0.000 0.245 57 R C 2.209 178.562 176.300 0.089 0.000 1.137 57 R CA 2.126 58.282 56.100 0.094 0.000 0.947 57 R CB -0.396 29.942 30.300 0.064 0.000 0.865 57 R HN 0.463 nan 8.270 nan 0.000 0.437 58 E N -0.290 119.958 120.200 0.080 0.000 2.086 58 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 58 E C 1.741 178.377 176.600 0.060 0.000 1.012 58 E CA 1.798 58.234 56.400 0.061 0.000 0.812 58 E CB -0.466 29.271 29.700 0.062 0.000 0.743 58 E HN 0.446 nan 8.360 nan 0.000 0.453 59 Y N 1.030 121.332 120.300 0.003 0.000 2.070 59 Y HA -0.242 4.308 4.550 -0.000 0.000 0.279 59 Y C 2.440 178.327 175.900 -0.021 0.000 1.134 59 Y CA 1.919 60.003 58.100 -0.026 0.000 1.113 59 Y CB -0.699 37.749 38.460 -0.021 0.000 0.981 59 Y HN -0.158 nan 8.280 nan 0.000 0.487 60 V N 0.945 120.894 119.914 0.058 0.000 2.220 60 V HA -0.406 3.713 4.120 -0.000 0.000 0.250 60 V C 2.323 178.436 176.094 0.031 0.000 1.056 60 V CA 2.485 64.859 62.300 0.124 0.000 1.016 60 V CB -0.989 31.014 31.823 0.301 0.000 0.639 60 V HN 0.524 nan 8.190 nan 0.000 0.446 61 E N -0.251 119.973 120.200 0.041 0.000 2.284 61 E HA -0.276 4.074 4.350 -0.000 0.000 0.200 61 E C 1.819 178.397 176.600 -0.036 0.000 1.008 61 E CA 1.780 58.199 56.400 0.031 0.000 0.829 61 E CB -0.006 29.712 29.700 0.029 0.000 0.744 61 E HN 0.733 nan 8.360 nan 0.000 0.491 62 N N -1.145 117.463 118.700 -0.153 0.000 2.319 62 N HA -0.026 4.714 4.740 -0.000 0.000 0.189 62 N C 1.600 176.918 175.510 -0.320 0.000 1.042 62 N CA 1.493 54.421 53.050 -0.204 0.000 0.879 62 N CB -0.543 37.812 38.487 -0.220 0.000 1.052 62 N HN -0.058 nan 8.380 nan 0.000 0.446 63 T N 0.662 114.817 114.554 -0.665 0.000 2.624 63 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 63 T C 0.266 174.586 174.700 -0.633 0.000 1.050 63 T CA 2.041 63.579 62.100 -0.937 0.000 1.163 63 T CB -0.274 67.484 68.868 -1.850 0.000 0.861 63 T HN 0.403 nan 8.240 nan 0.000 0.443 64 W N -0.441 120.768 121.300 -0.152 0.000 3.698 64 W HA 0.822 5.482 4.660 0.000 0.000 0.348 64 W C -0.549 175.936 176.519 -0.056 0.000 1.157 64 W CA -1.515 55.782 57.345 -0.079 0.000 0.951 64 W CB -0.314 29.113 29.460 -0.056 0.000 1.671 64 W HN -0.471 nan 8.180 nan 0.000 0.615 65 K N 0.492 121.063 120.400 0.284 0.000 2.126 65 K HA 0.581 4.901 4.320 -0.000 0.000 0.257 65 K C -0.573 176.088 176.600 0.102 0.000 1.007 65 K CA -0.196 56.171 56.287 0.134 0.000 0.928 65 K CB 0.265 32.812 32.500 0.078 0.000 1.013 65 K HN 0.491 nan 8.250 nan 0.000 0.473 66 L N 1.752 123.030 121.223 0.091 0.000 2.322 66 L HA 0.383 4.723 4.340 -0.000 0.000 0.269 66 L C -0.125 176.819 176.870 0.123 0.000 1.012 66 L CA -1.439 53.456 54.840 0.091 0.000 0.815 66 L CB 1.624 43.734 42.059 0.086 0.000 1.295 66 L HN 0.699 nan 8.230 nan 0.000 0.438 67 E N 1.171 121.460 120.200 0.147 0.000 2.534 67 E HA 0.200 4.550 4.350 -0.000 0.000 0.264 67 E C 0.898 177.577 176.600 0.133 0.000 0.981 67 E CA 0.884 57.422 56.400 0.231 0.000 0.948 67 E CB 0.454 30.254 29.700 0.167 0.000 0.934 67 E HN 0.731 nan 8.360 nan 0.000 0.459 68 G N 3.339 112.198 108.800 0.098 0.000 4.039 68 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.220 68 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.220 68 G C 0.113 175.053 174.900 0.068 0.000 1.391 68 G CA 0.270 45.386 45.100 0.027 0.000 0.920 68 G HN 0.669 nan 8.290 nan 0.000 0.599 69 E N 1.342 121.591 120.200 0.081 0.000 1.941 69 E HA 0.633 4.983 4.350 -0.000 0.000 0.275 69 E C 0.856 177.512 176.600 0.094 0.000 1.113 69 E CA 0.469 56.914 56.400 0.074 0.000 0.878 69 E CB 0.606 30.340 29.700 0.056 0.000 1.070 69 E HN 1.089 nan 8.360 nan 0.000 0.399 70 L N 2.931 124.215 121.223 0.102 0.000 1.455 70 L HA -0.046 4.294 4.340 -0.000 0.000 0.477 70 L C 1.235 178.186 176.870 0.135 0.000 0.852 70 L CA 0.294 55.191 54.840 0.096 0.000 2.245 70 L CB -0.445 41.661 42.059 0.079 0.000 1.468 70 L HN 0.352 nan 8.230 nan 0.000 0.523 71 R N 0.803 121.425 120.500 0.203 0.000 2.173 71 R HA 0.258 4.598 4.340 -0.000 0.000 0.208 71 R C 1.834 178.181 176.300 0.078 0.000 1.035 71 R CA 1.213 57.431 56.100 0.197 0.000 1.004 71 R CB 0.078 30.462 30.300 0.141 0.000 0.917 71 R HN 0.543 nan 8.270 nan 0.000 0.462 72 A N 0.839 123.692 122.820 0.056 0.000 2.016 72 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 72 A C 1.903 179.506 177.584 0.032 0.000 1.162 72 A CA 1.106 53.161 52.037 0.030 0.000 0.662 72 A CB -0.330 18.684 19.000 0.023 0.000 0.812 72 A HN 0.532 nan 8.150 nan 0.000 0.450 73 E N 0.245 120.471 120.200 0.043 0.000 2.007 73 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 73 E C 1.772 178.389 176.600 0.029 0.000 0.999 73 E CA 1.832 58.252 56.400 0.034 0.000 0.811 73 E CB -0.216 29.507 29.700 0.039 0.000 0.762 73 E HN 0.259 nan 8.360 nan 0.000 0.450 74 V N 1.690 121.630 119.914 0.044 0.000 2.546 74 V HA -0.304 3.816 4.120 -0.000 0.000 0.254 74 V C 2.513 178.623 176.094 0.027 0.000 1.076 74 V CA 1.726 64.050 62.300 0.040 0.000 1.087 74 V CB -1.044 30.821 31.823 0.070 0.000 0.674 74 V HN 0.467 nan 8.190 nan 0.000 0.470 75 A N 0.094 122.930 122.820 0.028 0.000 1.883 75 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 75 A C 2.378 179.961 177.584 -0.001 0.000 1.186 75 A CA 2.376 54.422 52.037 0.015 0.000 0.624 75 A CB -0.664 18.344 19.000 0.013 0.000 0.822 75 A HN 0.605 nan 8.150 nan 0.000 0.444 76 A N -0.305 122.514 122.820 -0.002 0.000 1.984 76 A HA -0.016 4.304 4.320 -0.000 0.000 0.214 76 A C 1.785 179.357 177.584 -0.021 0.000 1.173 76 A CA 1.370 53.400 52.037 -0.011 0.000 0.673 76 A CB -0.603 18.394 19.000 -0.005 0.000 0.830 76 A HN 0.601 nan 8.150 nan 0.000 0.453 77 N N 0.137 118.829 118.700 -0.013 0.000 2.503 77 N HA -0.109 4.631 4.740 -0.000 0.000 0.189 77 N C 1.022 176.504 175.510 -0.047 0.000 1.048 77 N CA 1.619 54.658 53.050 -0.018 0.000 0.905 77 N CB -0.339 38.146 38.487 -0.002 0.000 0.951 77 N HN 0.558 nan 8.380 nan 0.000 0.446 78 I N -1.362 119.168 120.570 -0.068 0.000 4.139 78 I HA 0.047 4.216 4.170 -0.000 0.000 0.320 78 I C 1.694 177.724 176.117 -0.144 0.000 1.290 78 I CA -0.103 61.104 61.300 -0.155 0.000 1.253 78 I CB 0.147 38.042 38.000 -0.176 0.000 1.122 78 I HN 0.012 nan 8.210 nan 0.000 0.421 79 K N 1.206 121.560 120.400 -0.076 0.000 2.057 79 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 79 K C 2.139 178.705 176.600 -0.056 0.000 1.049 79 K CA 1.239 57.493 56.287 -0.055 0.000 0.931 79 K CB -0.153 32.329 32.500 -0.029 0.000 0.714 79 K HN 0.147 nan 8.250 nan 0.000 0.440 80 R N 1.056 121.525 120.500 -0.052 0.000 2.117 80 R HA -0.148 4.192 4.340 -0.000 0.000 0.243 80 R C 1.471 177.741 176.300 -0.050 0.000 1.143 80 R CA 1.191 57.267 56.100 -0.041 0.000 0.968 80 R CB -0.240 30.041 30.300 -0.032 0.000 0.863 80 R HN 0.042 nan 8.270 nan 0.000 0.444 81 L N 1.200 122.373 121.223 -0.085 0.000 2.749 81 L HA -0.060 4.280 4.340 -0.000 0.000 0.245 81 L C 1.675 178.507 176.870 -0.065 0.000 1.156 81 L CA 0.744 55.531 54.840 -0.087 0.000 0.890 81 L CB -0.120 41.841 42.059 -0.164 0.000 1.036 81 L HN 0.348 nan 8.230 nan 0.000 0.441 82 M N -0.786 118.784 119.600 -0.050 0.000 2.404 82 M HA 0.155 4.635 4.480 -0.000 0.000 0.271 82 M C 0.312 176.600 176.300 -0.020 0.000 1.128 82 M CA -0.083 55.198 55.300 -0.031 0.000 0.982 82 M CB -0.354 32.228 32.600 -0.029 0.000 1.445 82 M HN 0.194 nan 8.290 nan 0.000 0.495 83 D N 1.639 122.028 120.400 -0.019 0.000 2.080 83 D HA -0.091 4.549 4.640 -0.000 0.000 0.267 83 D C 1.504 177.801 176.300 -0.005 0.000 1.165 83 D CA -0.224 53.770 54.000 -0.011 0.000 0.982 83 D CB -0.153 40.641 40.800 -0.009 0.000 1.172 83 D HN 0.193 nan 8.370 nan 0.000 0.503 84 I N -0.347 120.223 120.570 0.000 0.000 2.761 84 I HA -0.055 4.115 4.170 -0.000 0.000 0.266 84 I C 1.153 177.274 176.117 0.007 0.000 1.239 84 I CA 1.643 62.946 61.300 0.004 0.000 1.451 84 I CB -1.806 36.199 38.000 0.008 0.000 1.096 84 I HN 0.750 nan 8.210 nan 0.000 0.465 85 G N 1.677 110.480 108.800 0.005 0.000 2.929 85 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.335 85 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.335 85 G C 0.270 175.186 174.900 0.027 0.000 1.054 85 G CA -0.198 44.906 45.100 0.007 0.000 1.067 85 G HN 0.558 nan 8.290 nan 0.000 0.472 86 C N 1.993 121.315 119.300 0.036 0.000 2.641 86 C HA 0.679 5.139 4.460 -0.000 0.000 0.318 86 C C 1.847 176.906 174.990 0.115 0.000 1.490 86 C CA -0.071 58.992 59.018 0.074 0.000 2.260 86 C CB 0.264 28.045 27.740 0.069 0.000 2.103 86 C HN 1.000 nan 8.230 nan 0.000 0.641 87 Y N 0.285 120.597 120.300 0.019 0.000 2.314 87 Y HA 0.026 4.576 4.550 -0.000 0.000 0.293 87 Y C 2.879 178.806 175.900 0.045 0.000 1.129 87 Y CA 1.932 60.048 58.100 0.027 0.000 1.201 87 Y CB -0.336 38.136 38.460 0.021 0.000 0.999 87 Y HN 0.722 nan 8.280 nan 0.000 0.541 88 R N -0.190 120.461 120.500 0.251 0.000 2.235 88 R HA -0.044 4.296 4.340 -0.000 0.000 0.213 88 R C 2.228 178.606 176.300 0.129 0.000 1.059 88 R CA 0.878 57.097 56.100 0.197 0.000 0.997 88 R CB -0.442 29.955 30.300 0.162 0.000 0.884 88 R HN 0.518 nan 8.270 nan 0.000 0.462 89 G N 0.705 109.541 108.800 0.059 0.000 2.395 89 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.214 89 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.214 89 G C 0.924 175.827 174.900 0.006 0.000 1.177 89 G CA 0.172 45.275 45.100 0.005 0.000 0.794 89 G HN 0.086 nan 8.290 nan 0.000 0.532 90 L N -1.535 119.657 121.223 -0.053 0.000 2.615 90 L HA 0.203 4.543 4.340 -0.000 0.000 0.155 90 L C 2.155 178.966 176.870 -0.098 0.000 1.194 90 L CA -0.563 54.215 54.840 -0.104 0.000 1.826 90 L CB -0.189 41.743 42.059 -0.212 0.000 2.324 90 L HN 0.106 nan 8.230 nan 0.000 0.520 91 R N -0.578 119.805 120.500 -0.196 0.000 1.605 91 R HA -0.374 3.966 4.340 -0.000 0.000 0.081 91 R C 1.752 178.008 176.300 -0.073 0.000 0.952 91 R CA 2.444 58.450 56.100 -0.157 0.000 1.559 91 R CB -2.159 28.047 30.300 -0.156 0.000 0.408 91 R HN 0.663 nan 8.270 nan 0.000 0.599 92 H N 0.503 119.529 119.070 -0.074 0.000 2.267 92 H HA -0.142 4.414 4.556 -0.000 0.000 0.291 92 H C 2.251 177.553 175.328 -0.044 0.000 1.094 92 H CA 2.789 58.811 56.048 -0.043 0.000 1.227 92 H CB -0.121 29.623 29.762 -0.030 0.000 1.351 92 H HN 0.230 nan 8.280 nan 0.000 0.483 93 R N 0.286 120.840 120.500 0.091 0.000 2.196 93 R HA -0.153 4.187 4.340 -0.000 0.000 0.244 93 R C 0.505 176.806 176.300 0.002 0.000 1.121 93 R CA 1.716 57.833 56.100 0.029 0.000 0.930 93 R CB -0.333 29.966 30.300 -0.002 0.000 0.890 93 R HN 0.145 nan 8.270 nan 0.000 0.435 94 R N 0.022 120.508 120.500 -0.024 0.000 2.755 94 R HA 0.303 4.643 4.340 -0.000 0.000 0.268 94 R C -0.444 175.824 176.300 -0.053 0.000 1.295 94 R CA 0.086 56.165 56.100 -0.035 0.000 1.379 94 R CB 0.623 30.899 30.300 -0.040 0.000 1.170 94 R HN 0.401 nan 8.270 nan 0.000 0.584 95 G N 3.105 111.873 108.800 -0.053 0.000 2.780 95 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.334 95 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.334 95 G C -0.265 174.582 174.900 -0.088 0.000 0.244 95 G CA 0.593 45.644 45.100 -0.081 0.000 1.197 95 G HN 0.423 nan 8.290 nan 0.000 0.369 96 L N 3.578 124.732 121.223 -0.116 0.000 2.393 96 L HA 0.452 4.792 4.340 -0.000 0.000 0.260 96 L C -2.027 174.780 176.870 -0.106 0.000 1.002 96 L CA -2.541 52.245 54.840 -0.091 0.000 0.818 96 L CB 3.343 45.359 42.059 -0.071 0.000 1.369 96 L HN 0.137 nan 8.230 nan 0.000 0.412 97 P HA -0.031 nan 4.420 nan 0.000 0.261 97 P C -0.037 177.254 177.300 -0.014 0.000 1.183 97 P CA 0.101 63.174 63.100 -0.046 0.000 0.761 97 P CB 0.480 32.170 31.700 -0.016 0.000 0.785 98 V N 1.584 121.489 119.914 -0.016 0.000 2.955 98 V HA 0.376 4.496 4.120 -0.000 0.000 0.379 98 V C 0.820 176.966 176.094 0.087 0.000 1.288 98 V CA -0.009 62.328 62.300 0.063 0.000 1.358 98 V CB -1.020 30.855 31.823 0.087 0.000 1.406 98 V HN 0.447 nan 8.190 nan 0.000 0.569 99 R N 1.324 121.863 120.500 0.065 0.000 2.583 99 R HA 0.409 4.749 4.340 -0.000 0.000 0.329 99 R C 0.751 177.076 176.300 0.042 0.000 1.166 99 R CA -0.061 56.070 56.100 0.052 0.000 1.264 99 R CB 1.299 31.619 30.300 0.034 0.000 1.324 99 R HN 0.703 nan 8.270 nan 0.000 0.684 100 G N 2.059 110.891 108.800 0.055 0.000 2.329 100 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.204 100 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.204 100 G C -0.151 174.764 174.900 0.025 0.000 0.435 100 G CA 0.568 45.688 45.100 0.035 0.000 0.977 100 G HN 0.490 nan 8.290 nan 0.000 0.366 101 Q N 0.773 120.590 119.800 0.029 0.000 2.750 101 Q HA 0.532 4.872 4.340 -0.000 0.000 0.368 101 Q C 0.105 176.116 176.000 0.018 0.000 0.827 101 Q CA -0.993 54.821 55.803 0.018 0.000 0.810 101 Q CB 0.816 29.563 28.738 0.015 0.000 2.697 101 Q HN 0.312 nan 8.270 nan 0.000 0.282 102 R N 1.960 122.469 120.500 0.014 0.000 2.337 102 R HA 0.286 4.626 4.340 -0.000 0.000 0.319 102 R C 0.111 176.419 176.300 0.013 0.000 0.954 102 R CA 0.137 56.244 56.100 0.012 0.000 0.840 102 R CB 1.290 31.594 30.300 0.007 0.000 1.164 102 R HN 0.896 nan 8.270 nan 0.000 0.472 103 T N -0.448 114.117 114.554 0.018 0.000 3.051 103 T HA 0.052 4.402 4.350 -0.000 0.000 0.255 103 T C 1.350 176.055 174.700 0.009 0.000 1.085 103 T CA 0.172 62.281 62.100 0.015 0.000 1.109 103 T CB 0.487 69.370 68.868 0.026 0.000 0.921 103 T HN 0.402 nan 8.240 nan 0.000 0.488 104 R N 2.251 122.756 120.500 0.009 0.000 2.234 104 R HA 0.216 4.556 4.340 -0.000 0.000 0.102 104 R C 0.549 176.851 176.300 0.003 0.000 0.560 104 R CA 0.763 56.866 56.100 0.006 0.000 1.847 104 R CB -0.820 29.483 30.300 0.006 0.000 0.534 104 R HN 0.387 nan 8.270 nan 0.000 0.684 105 T N 0.190 114.745 114.554 0.002 0.000 2.856 105 T HA -0.066 4.284 4.350 -0.000 0.000 0.327 105 T C 0.293 174.993 174.700 -0.001 0.000 1.061 105 T CA 0.401 62.501 62.100 0.000 0.000 1.131 105 T CB -0.155 68.713 68.868 0.000 0.000 1.083 105 T HN 0.831 nan 8.240 nan 0.000 0.518 106 N N 1.081 119.780 118.700 -0.002 0.000 4.095 106 N HA -0.113 4.627 4.740 -0.000 0.000 0.258 106 N C 0.722 176.229 175.510 -0.005 0.000 0.898 106 N CA 2.595 55.643 53.050 -0.003 0.000 0.984 106 N CB -1.596 36.890 38.487 -0.002 0.000 0.928 106 N HN 2.236 nan 8.380 nan 0.000 0.560 107 A N -2.138 120.678 122.820 -0.006 0.000 2.905 107 A HA -0.251 4.069 4.320 -0.000 0.000 0.260 107 A C 1.200 178.776 177.584 -0.013 0.000 1.398 107 A CA 1.978 54.009 52.037 -0.009 0.000 0.840 107 A CB -1.616 17.378 19.000 -0.009 0.000 1.059 107 A HN 0.576 nan 8.150 nan 0.000 0.647 108 R N 0.037 120.530 120.500 -0.011 0.000 2.293 108 R HA -0.031 4.309 4.340 -0.000 0.000 0.219 108 R C 2.108 178.400 176.300 -0.014 0.000 1.091 108 R CA 1.940 58.033 56.100 -0.012 0.000 1.004 108 R CB -0.992 29.302 30.300 -0.009 0.000 0.865 108 R HN 0.828 nan 8.270 nan 0.000 0.469 109 T N -0.527 114.018 114.554 -0.015 0.000 2.668 109 T HA -0.040 4.310 4.350 -0.000 0.000 0.258 109 T C 1.544 176.230 174.700 -0.024 0.000 1.051 109 T CA 0.725 62.815 62.100 -0.017 0.000 1.155 109 T CB -0.114 68.744 68.868 -0.016 0.000 0.864 109 T HN 0.162 nan 8.240 nan 0.000 0.413 110 R N 1.278 121.760 120.500 -0.031 0.000 2.328 110 R HA 0.225 4.565 4.340 -0.000 0.000 0.206 110 R C 0.018 176.293 176.300 -0.041 0.000 0.990 110 R CA 0.365 56.438 56.100 -0.045 0.000 1.085 110 R CB 0.079 30.340 30.300 -0.064 0.000 0.998 110 R HN 0.254 nan 8.270 nan 0.000 0.484 111 K N 0.109 120.491 120.400 -0.029 0.000 2.705 111 K HA 0.195 4.515 4.320 -0.000 0.000 0.238 111 K C 0.030 176.619 176.600 -0.019 0.000 0.996 111 K CA -0.376 55.896 56.287 -0.025 0.000 1.007 111 K CB 1.828 34.315 32.500 -0.021 0.000 1.206 111 K HN 0.102 nan 8.250 nan 0.000 0.488 112 G N 3.339 112.128 108.800 -0.018 0.000 2.347 112 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.426 112 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.426 112 G C -1.894 172.999 174.900 -0.012 0.000 1.302 112 G CA -0.589 44.503 45.100 -0.014 0.000 1.226 112 G HN 0.369 nan 8.290 nan 0.000 0.684 113 P HA 0.012 nan 4.420 nan 0.000 0.266 113 P C 0.103 177.398 177.300 -0.008 0.000 1.186 113 P CA 0.293 63.388 63.100 -0.008 0.000 0.767 113 P CB 0.408 32.104 31.700 -0.007 0.000 0.820 114 R N 1.849 122.345 120.500 -0.007 0.000 2.811 114 R HA 0.039 4.379 4.340 -0.000 0.000 0.265 114 R C 0.925 177.221 176.300 -0.006 0.000 1.026 114 R CA 0.227 56.324 56.100 -0.006 0.000 1.142 114 R CB -0.011 30.286 30.300 -0.005 0.000 1.027 114 R HN 0.395 nan 8.270 nan 0.000 0.465 115 K N 0.371 120.767 120.400 -0.006 0.000 2.447 115 K HA 0.126 4.446 4.320 -0.000 0.000 0.205 115 K C 0.019 176.617 176.600 -0.004 0.000 1.059 115 K CA 0.132 56.416 56.287 -0.005 0.000 1.065 115 K CB 0.886 33.382 32.500 -0.006 0.000 0.885 115 K HN 0.793 nan 8.250 nan 0.000 0.545 116 T N -0.047 114.505 114.554 -0.004 0.000 13.928 116 T HA -0.305 4.045 4.350 -0.000 0.000 0.416 116 T C -0.044 174.655 174.700 -0.003 0.000 1.443 116 T CA 0.990 63.088 62.100 -0.003 0.000 2.321 116 T CB -0.993 67.873 68.868 -0.003 0.000 2.747 116 T HN 0.155 nan 8.240 nan 0.000 0.336 117 V N -1.046 118.867 119.914 -0.003 0.000 2.983 117 V HA 0.363 4.483 4.120 -0.000 0.000 0.435 117 V C 0.073 176.166 176.094 -0.002 0.000 0.728 117 V CA -0.576 61.723 62.300 -0.002 0.000 1.938 117 V CB -0.702 31.119 31.823 -0.002 0.000 2.420 117 V HN 1.993 nan 8.190 nan 0.000 0.483 118 A N 2.827 125.646 122.820 -0.002 0.000 2.386 118 A HA 0.870 5.190 4.320 -0.000 0.000 0.248 118 A C 0.690 178.273 177.584 -0.001 0.000 1.082 118 A CA 0.647 52.683 52.037 -0.001 0.000 0.789 118 A CB 0.868 19.867 19.000 -0.001 0.000 1.025 118 A HN 2.316 nan 8.150 nan 0.000 0.490 119 G N -1.019 107.781 108.800 -0.001 0.000 2.685 119 G HA2 0.630 4.590 3.960 -0.000 0.000 0.298 119 G HA3 0.630 4.590 3.960 -0.000 0.000 0.298 119 G C 0.028 174.927 174.900 -0.000 0.000 1.277 119 G CA -0.134 44.966 45.100 -0.001 0.000 0.986 119 G HN 1.199 nan 8.290 nan 0.000 0.487 120 K N -0.110 120.290 120.400 -0.000 0.000 2.320 120 K HA 0.500 4.820 4.320 -0.000 0.000 0.269 120 K C 0.835 177.435 176.600 -0.000 0.000 1.182 120 K CA 0.966 57.253 56.287 -0.000 0.000 1.190 120 K CB -1.453 31.047 32.500 0.000 0.000 0.850 120 K HN 1.228 nan 8.250 nan 0.000 0.467 121 K N 0.000 120.400 120.400 -0.000 0.000 2.780 121 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 121 K CA 0.000 56.287 56.287 -0.000 0.000 0.838 121 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 121 K HN 0.000 nan 8.250 nan 0.000 0.543