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 2xg1_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAG 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 0.000 177.609 177.584 0.041 0.000 1.274 2 A CA 0.000 52.058 52.037 0.035 0.000 0.836 2 A CB 0.000 19.022 19.000 0.037 0.000 0.831 3 R N 1.142 121.664 120.500 0.038 0.000 2.543 3 R HA 0.217 4.557 4.340 -0.000 0.000 0.348 3 R C 0.603 176.932 176.300 0.049 0.000 0.981 3 R CA 0.287 56.411 56.100 0.041 0.000 1.019 3 R CB -0.203 30.117 30.300 0.034 0.000 0.944 3 R HN 0.602 nan 8.270 nan 0.000 0.425 4 I N 1.609 122.215 120.570 0.060 0.000 4.732 4 I HA -0.101 4.069 4.170 -0.000 0.000 0.183 4 I C 2.138 178.299 176.117 0.074 0.000 0.976 4 I CA 0.613 61.955 61.300 0.071 0.000 1.451 4 I CB -0.648 37.403 38.000 0.085 0.000 1.312 4 I HN 0.536 nan 8.210 nan 0.000 0.434 5 A N 0.938 123.810 122.820 0.087 0.000 1.836 5 A HA -0.049 4.271 4.320 -0.000 0.000 0.212 5 A C 2.149 179.776 177.584 0.071 0.000 1.243 5 A CA 2.000 54.091 52.037 0.090 0.000 0.620 5 A CB -1.703 17.361 19.000 0.107 0.000 0.889 5 A HN 0.687 nan 8.150 nan 0.000 0.463 6 G N -2.462 106.380 108.800 0.069 0.000 2.551 6 G HA2 0.191 4.151 3.960 -0.000 0.000 0.214 6 G HA3 0.191 4.151 3.960 -0.000 0.000 0.214 6 G C 0.923 175.849 174.900 0.043 0.000 1.250 6 G CA 1.919 47.049 45.100 0.051 0.000 0.825 6 G HN 0.845 nan 8.290 nan 0.000 0.549 7 V N -0.490 119.450 119.914 0.043 0.000 3.487 7 V HA 0.129 4.249 4.120 -0.000 0.000 0.263 7 V C -0.497 175.623 176.094 0.043 0.000 1.722 7 V CA -0.276 62.047 62.300 0.038 0.000 1.066 7 V CB 0.484 32.322 31.823 0.026 0.000 0.905 7 V HN 0.302 nan 8.190 nan 0.000 0.387 8 E N 1.779 122.010 120.200 0.053 0.000 2.966 8 E HA -0.044 4.306 4.350 -0.000 0.000 0.254 8 E C -0.010 176.632 176.600 0.071 0.000 0.923 8 E CA 0.904 57.343 56.400 0.064 0.000 0.960 8 E CB 0.019 29.774 29.700 0.092 0.000 0.901 8 E HN 0.514 nan 8.360 nan 0.000 0.525 9 I N 5.139 125.748 120.570 0.065 0.000 3.064 9 I HA 0.130 4.300 4.170 -0.000 0.000 0.340 9 I C -1.845 174.319 176.117 0.078 0.000 1.405 9 I CA -1.474 59.864 61.300 0.062 0.000 0.912 9 I CB 0.395 38.421 38.000 0.044 0.000 1.993 9 I HN 0.332 nan 8.210 nan 0.000 0.547 10 P HA 0.083 nan 4.420 nan 0.000 0.238 10 P C 0.145 177.515 177.300 0.117 0.000 1.729 10 P CA 0.126 63.328 63.100 0.171 0.000 1.055 10 P CB -0.174 31.749 31.700 0.372 0.000 1.980 11 R N 1.307 121.854 120.500 0.077 0.000 3.038 11 R HA 0.085 4.425 4.340 -0.000 0.000 0.263 11 R C 1.386 177.716 176.300 0.050 0.000 1.208 11 R CA -0.514 55.617 56.100 0.052 0.000 1.116 11 R CB -0.179 30.145 30.300 0.039 0.000 1.045 11 R HN 0.203 nan 8.270 nan 0.000 0.549 12 N N -0.752 117.968 118.700 0.033 0.000 2.886 12 N HA -0.210 4.530 4.740 -0.000 0.000 0.223 12 N C -0.805 174.718 175.510 0.022 0.000 0.828 12 N CA 1.792 54.859 53.050 0.028 0.000 1.180 12 N CB -0.512 37.996 38.487 0.035 0.000 0.972 12 N HN 0.465 nan 8.380 nan 0.000 0.616 13 K N 2.076 122.489 120.400 0.022 0.000 2.263 13 K HA 0.272 4.592 4.320 -0.000 0.000 0.272 13 K C -0.073 176.508 176.600 -0.032 0.000 1.033 13 K CA -0.459 55.824 56.287 -0.007 0.000 0.884 13 K CB 1.180 33.667 32.500 -0.021 0.000 1.107 13 K HN 0.116 nan 8.250 nan 0.000 0.460 14 R N 1.133 121.615 120.500 -0.031 0.000 2.478 14 R HA -0.134 4.206 4.340 -0.000 0.000 0.277 14 R C 1.476 177.751 176.300 -0.042 0.000 0.913 14 R CA 0.118 56.200 56.100 -0.031 0.000 1.125 14 R CB -0.201 30.080 30.300 -0.031 0.000 0.863 14 R HN 0.546 nan 8.270 nan 0.000 0.426 15 V N -0.302 119.597 119.914 -0.024 0.000 3.099 15 V HA -0.245 3.875 4.120 -0.000 0.000 0.269 15 V C 1.433 177.510 176.094 -0.028 0.000 1.150 15 V CA 2.083 64.372 62.300 -0.019 0.000 1.165 15 V CB -0.704 31.118 31.823 -0.003 0.000 0.756 15 V HN 0.844 nan 8.190 nan 0.000 0.527 16 D N -0.029 120.346 120.400 -0.041 0.000 2.327 16 D HA -0.012 4.628 4.640 -0.000 0.000 0.205 16 D C 1.659 177.910 176.300 -0.081 0.000 0.989 16 D CA 1.097 55.071 54.000 -0.043 0.000 0.873 16 D CB 0.125 40.906 40.800 -0.033 0.000 0.955 16 D HN 0.448 nan 8.370 nan 0.000 0.515 17 V N 0.441 120.276 119.914 -0.132 0.000 3.379 17 V HA 0.286 4.406 4.120 -0.000 0.000 0.249 17 V C 2.256 178.095 176.094 -0.424 0.000 1.184 17 V CA 0.636 62.792 62.300 -0.240 0.000 1.106 17 V CB 0.045 31.731 31.823 -0.227 0.000 0.826 17 V HN 0.283 nan 8.190 nan 0.000 0.465 18 A N -0.215 122.428 122.820 -0.295 0.000 2.264 18 A HA 0.076 4.396 4.320 -0.000 0.000 0.207 18 A C 1.824 179.338 177.584 -0.116 0.000 1.196 18 A CA 0.957 52.844 52.037 -0.251 0.000 0.778 18 A CB -0.291 18.669 19.000 -0.066 0.000 0.779 18 A HN 0.374 nan 8.150 nan 0.000 0.483 19 L N -1.906 119.243 121.223 -0.123 0.000 2.537 19 L HA 0.029 4.369 4.340 -0.000 0.000 0.224 19 L C 2.148 179.013 176.870 -0.008 0.000 1.065 19 L CA 1.448 56.280 54.840 -0.014 0.000 0.860 19 L CB -1.345 40.722 42.059 0.014 0.000 1.086 19 L HN 0.304 nan 8.230 nan 0.000 0.482 20 T N -0.576 113.921 114.554 -0.095 0.000 2.849 20 T HA -0.200 4.150 4.350 -0.000 0.000 0.270 20 T C 1.112 175.905 174.700 0.155 0.000 1.066 20 T CA 0.925 63.009 62.100 -0.026 0.000 1.130 20 T CB -0.414 68.404 68.868 -0.082 0.000 0.864 20 T HN 0.255 nan 8.240 nan 0.000 0.481 21 Y N 1.568 121.880 120.300 0.020 0.000 3.028 21 Y HA 0.379 4.929 4.550 -0.000 0.000 0.381 21 Y C 0.148 176.073 175.900 0.042 0.000 1.139 21 Y CA -0.648 57.470 58.100 0.030 0.000 2.013 21 Y CB -0.832 37.644 38.460 0.027 0.000 2.146 21 Y HN 0.164 nan 8.280 nan 0.000 0.412 22 I N -0.411 120.275 120.570 0.193 0.000 2.710 22 I HA 0.044 4.214 4.170 -0.000 0.000 0.290 22 I C -1.024 175.170 176.117 0.128 0.000 1.318 22 I CA -1.089 60.298 61.300 0.145 0.000 1.045 22 I CB 2.107 40.173 38.000 0.111 0.000 1.307 22 I HN 0.035 nan 8.210 nan 0.000 0.424 23 Y N 5.252 125.562 120.300 0.018 0.000 2.650 23 Y HA 0.387 4.937 4.550 -0.000 0.000 0.342 23 Y C 1.180 177.057 175.900 -0.038 0.000 1.110 23 Y CA 1.452 59.547 58.100 -0.008 0.000 1.438 23 Y CB 0.439 38.898 38.460 -0.003 0.000 1.181 23 Y HN 0.834 nan 8.280 nan 0.000 0.526 24 G N 5.557 114.060 108.800 -0.494 0.000 2.138 24 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.193 24 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.193 24 G C -0.480 174.157 174.900 -0.439 0.000 0.998 24 G CA -0.079 44.724 45.100 -0.496 0.000 0.668 24 G HN 0.640 nan 8.290 nan 0.000 0.516 25 I N 0.978 121.374 120.570 -0.290 0.000 2.540 25 I HA 0.491 4.661 4.170 -0.000 0.000 0.280 25 I C 1.042 177.070 176.117 -0.148 0.000 1.083 25 I CA -0.268 60.883 61.300 -0.247 0.000 1.080 25 I CB 1.243 39.187 38.000 -0.093 0.000 1.205 25 I HN 0.148 nan 8.210 nan 0.000 0.459 26 G N 3.721 112.416 108.800 -0.175 0.000 3.329 26 G HA2 0.135 4.095 3.960 -0.000 0.000 0.180 26 G HA3 0.135 4.095 3.960 -0.000 0.000 0.180 26 G C 0.718 175.574 174.900 -0.073 0.000 1.640 26 G CA 0.185 45.223 45.100 -0.104 0.000 1.018 26 G HN 0.430 nan 8.290 nan 0.000 0.581 27 K N -0.683 119.680 120.400 -0.062 0.000 2.214 27 K HA 0.389 4.709 4.320 -0.000 0.000 0.201 27 K C 2.477 179.059 176.600 -0.029 0.000 1.049 27 K CA 1.211 57.472 56.287 -0.042 0.000 0.978 27 K CB -0.377 32.102 32.500 -0.034 0.000 0.842 27 K HN 0.293 nan 8.250 nan 0.000 0.474 28 A N 1.333 124.130 122.820 -0.038 0.000 1.832 28 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 28 A C 1.983 179.577 177.584 0.016 0.000 1.200 28 A CA 1.584 53.613 52.037 -0.013 0.000 0.610 28 A CB -0.588 18.397 19.000 -0.026 0.000 0.842 28 A HN 0.293 nan 8.150 nan 0.000 0.444 29 R N -0.224 120.251 120.500 -0.041 0.000 2.249 29 R HA -0.092 4.248 4.340 -0.000 0.000 0.230 29 R C 2.200 178.584 176.300 0.140 0.000 1.121 29 R CA 0.888 57.000 56.100 0.020 0.000 0.997 29 R CB -0.484 29.540 30.300 -0.460 0.000 0.867 29 R HN 0.559 nan 8.270 nan 0.000 0.465 30 A N 1.922 124.771 122.820 0.048 0.000 1.832 30 A HA -0.069 4.251 4.320 -0.000 0.000 0.214 30 A C 0.906 178.529 177.584 0.066 0.000 1.242 30 A CA 0.704 52.775 52.037 0.056 0.000 0.603 30 A CB -0.118 18.879 19.000 -0.004 0.000 0.902 30 A HN 0.109 nan 8.150 nan 0.000 0.455 31 K N 0.547 120.967 120.400 0.033 0.000 2.081 31 K HA 0.108 4.428 4.320 -0.000 0.000 0.230 31 K C 0.205 176.832 176.600 0.045 0.000 1.199 31 K CA 0.353 56.656 56.287 0.026 0.000 1.130 31 K CB 0.169 32.673 32.500 0.006 0.000 1.386 31 K HN 0.606 nan 8.250 nan 0.000 0.280 32 E N 0.351 120.590 120.200 0.066 0.000 1.964 32 E HA -0.013 4.337 4.350 -0.000 0.000 0.242 32 E C 0.740 177.363 176.600 0.038 0.000 1.079 32 E CA 0.476 56.921 56.400 0.075 0.000 1.600 32 E CB -0.603 29.188 29.700 0.151 0.000 3.831 32 E HN 0.300 nan 8.360 nan 0.000 0.963 33 A N 2.105 124.990 122.820 0.108 0.000 2.206 33 A HA 0.178 4.498 4.320 -0.000 0.000 0.211 33 A C 2.147 179.694 177.584 -0.062 0.000 1.158 33 A CA 0.504 52.545 52.037 0.007 0.000 0.761 33 A CB -0.394 18.811 19.000 0.341 0.000 0.801 33 A HN 0.221 nan 8.150 nan 0.000 0.473 34 L N -0.049 121.166 121.223 -0.013 0.000 1.961 34 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 34 L C 2.790 179.625 176.870 -0.059 0.000 1.075 34 L CA 1.901 56.727 54.840 -0.022 0.000 0.749 34 L CB -0.903 41.152 42.059 -0.007 0.000 0.890 34 L HN 0.653 nan 8.230 nan 0.000 0.433 35 E N -0.009 120.156 120.200 -0.058 0.000 2.058 35 E HA -0.239 4.111 4.350 -0.000 0.000 0.194 35 E C 1.652 178.184 176.600 -0.113 0.000 0.997 35 E CA 0.931 57.291 56.400 -0.067 0.000 0.801 35 E CB -0.367 29.303 29.700 -0.050 0.000 0.746 35 E HN 0.181 nan 8.360 nan 0.000 0.450 36 K N 0.838 121.133 120.400 -0.174 0.000 2.642 36 K HA -0.076 4.244 4.320 -0.000 0.000 0.194 36 K C 1.125 177.523 176.600 -0.337 0.000 1.039 36 K CA 1.509 57.617 56.287 -0.298 0.000 0.947 36 K CB -0.198 32.000 32.500 -0.505 0.000 0.784 36 K HN 0.584 nan 8.250 nan 0.000 0.491 37 T N -6.621 107.807 114.554 -0.210 0.000 3.252 37 T HA 0.222 4.572 4.350 -0.000 0.000 0.295 37 T C 0.795 175.445 174.700 -0.083 0.000 0.897 37 T CA 0.256 62.265 62.100 -0.151 0.000 0.905 37 T CB 0.673 69.462 68.868 -0.131 0.000 1.202 37 T HN 0.122 nan 8.240 nan 0.000 0.592 38 G N 1.405 110.160 108.800 -0.075 0.000 2.207 38 G HA2 -0.080 3.880 3.960 -0.000 0.000 0.216 38 G HA3 -0.080 3.880 3.960 -0.000 0.000 0.216 38 G C -0.484 174.395 174.900 -0.035 0.000 1.053 38 G CA -0.261 44.811 45.100 -0.047 0.000 0.764 38 G HN 0.574 nan 8.290 nan 0.000 0.495 39 I N 0.357 120.905 120.570 -0.037 0.000 2.474 39 I HA 0.423 4.593 4.170 -0.000 0.000 0.294 39 I C 0.087 176.192 176.117 -0.020 0.000 1.005 39 I CA -1.688 59.598 61.300 -0.023 0.000 1.113 39 I CB 1.845 39.835 38.000 -0.017 0.000 1.289 39 I HN 0.185 nan 8.210 nan 0.000 0.436 40 N N 7.641 126.333 118.700 -0.014 0.000 2.411 40 N HA 0.307 5.047 4.740 -0.000 0.000 0.259 40 N C -2.036 173.468 175.510 -0.011 0.000 1.103 40 N CA -1.669 51.373 53.050 -0.013 0.000 0.954 40 N CB 1.301 39.782 38.487 -0.010 0.000 1.085 40 N HN 0.230 nan 8.380 nan 0.000 0.485 41 P HA -0.157 nan 4.420 nan 0.000 0.216 41 P C 0.625 177.917 177.300 -0.013 0.000 1.153 41 P CA 1.545 64.638 63.100 -0.012 0.000 0.858 41 P CB 0.170 31.863 31.700 -0.012 0.000 0.789 42 A N -0.847 121.966 122.820 -0.011 0.000 1.930 42 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 42 A C 1.115 178.693 177.584 -0.009 0.000 1.175 42 A CA 1.448 53.478 52.037 -0.011 0.000 0.627 42 A CB -1.907 17.088 19.000 -0.009 0.000 0.815 42 A HN 0.322 nan 8.150 nan 0.000 0.443 43 T N 0.234 114.783 114.554 -0.007 0.000 2.902 43 T HA 0.311 4.661 4.350 -0.000 0.000 0.301 43 T C 0.278 174.975 174.700 -0.005 0.000 1.012 43 T CA -0.681 61.416 62.100 -0.005 0.000 1.151 43 T CB 0.456 69.322 68.868 -0.003 0.000 0.946 43 T HN 0.291 nan 8.240 nan 0.000 0.542 44 R N 2.385 122.883 120.500 -0.002 0.000 2.774 44 R HA 0.149 4.489 4.340 -0.000 0.000 0.269 44 R C 1.475 177.777 176.300 0.004 0.000 1.068 44 R CA -0.549 55.550 56.100 -0.000 0.000 1.180 44 R CB 0.062 30.364 30.300 0.004 0.000 1.077 44 R HN 0.595 nan 8.270 nan 0.000 0.513 45 V N 1.740 121.658 119.914 0.007 0.000 3.041 45 V HA -0.132 3.988 4.120 -0.000 0.000 0.260 45 V C 2.285 178.389 176.094 0.017 0.000 1.105 45 V CA 1.286 63.594 62.300 0.014 0.000 1.125 45 V CB -0.594 31.242 31.823 0.021 0.000 0.730 45 V HN 0.695 nan 8.190 nan 0.000 0.479 46 K N 1.727 122.136 120.400 0.016 0.000 2.442 46 K HA -0.155 4.165 4.320 -0.000 0.000 0.198 46 K C -0.419 176.188 176.600 0.013 0.000 1.044 46 K CA 1.545 57.841 56.287 0.016 0.000 0.948 46 K CB 0.006 32.515 32.500 0.015 0.000 0.762 46 K HN 0.775 nan 8.250 nan 0.000 0.472 47 D N 0.241 120.648 120.400 0.011 0.000 2.491 47 D HA 0.172 4.812 4.640 -0.000 0.000 0.232 47 D C -0.850 175.454 176.300 0.007 0.000 1.334 47 D CA -0.518 53.487 54.000 0.009 0.000 0.909 47 D CB 0.002 40.806 40.800 0.007 0.000 1.513 47 D HN 0.143 nan 8.370 nan 0.000 0.514 48 L N -1.817 119.411 121.223 0.008 0.000 2.422 48 L HA 0.842 5.182 4.340 -0.000 0.000 0.264 48 L C -0.265 176.609 176.870 0.007 0.000 0.984 48 L CA -0.946 53.898 54.840 0.007 0.000 0.819 48 L CB 2.093 44.157 42.059 0.008 0.000 1.330 48 L HN -0.017 nan 8.230 nan 0.000 0.410 49 T N 0.819 115.376 114.554 0.005 0.000 2.939 49 T HA -0.017 4.333 4.350 -0.000 0.000 0.319 49 T C 1.027 175.731 174.700 0.007 0.000 1.082 49 T CA 0.248 62.351 62.100 0.005 0.000 1.133 49 T CB 0.737 69.606 68.868 0.002 0.000 1.019 49 T HN 0.807 nan 8.240 nan 0.000 0.548 50 E N 1.622 121.826 120.200 0.007 0.000 2.160 50 E HA -0.110 4.240 4.350 -0.000 0.000 0.195 50 E C 2.254 178.860 176.600 0.009 0.000 0.991 50 E CA 1.323 57.728 56.400 0.009 0.000 0.810 50 E CB -0.437 29.267 29.700 0.008 0.000 0.742 50 E HN 0.713 nan 8.360 nan 0.000 0.466 51 A N 1.150 123.973 122.820 0.006 0.000 1.845 51 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 51 A C 2.023 179.610 177.584 0.005 0.000 1.195 51 A CA 1.635 53.675 52.037 0.004 0.000 0.616 51 A CB -0.561 18.440 19.000 0.001 0.000 0.832 51 A HN 0.215 nan 8.150 nan 0.000 0.443 52 E N -0.242 119.960 120.200 0.004 0.000 2.171 52 E HA -0.146 4.204 4.350 -0.000 0.000 0.197 52 E C 1.950 178.557 176.600 0.011 0.000 0.997 52 E CA 1.211 57.613 56.400 0.004 0.000 0.810 52 E CB -0.421 29.280 29.700 0.002 0.000 0.738 52 E HN 0.428 nan 8.360 nan 0.000 0.467 53 V N 0.939 120.862 119.914 0.014 0.000 2.231 53 V HA -0.300 3.820 4.120 -0.000 0.000 0.239 53 V C 2.371 178.480 176.094 0.025 0.000 1.035 53 V CA 1.868 64.180 62.300 0.021 0.000 0.989 53 V CB -0.757 31.078 31.823 0.019 0.000 0.636 53 V HN 0.119 nan 8.190 nan 0.000 0.457 54 V N 0.178 120.105 119.914 0.022 0.000 2.278 54 V HA -0.358 3.762 4.120 -0.000 0.000 0.251 54 V C 2.525 178.636 176.094 0.028 0.000 1.062 54 V CA 2.606 64.921 62.300 0.025 0.000 1.038 54 V CB -1.010 30.824 31.823 0.018 0.000 0.646 54 V HN 0.540 nan 8.190 nan 0.000 0.447 55 R N -0.629 119.883 120.500 0.020 0.000 2.276 55 R HA -0.200 4.140 4.340 -0.000 0.000 0.243 55 R C 2.078 178.394 176.300 0.027 0.000 1.161 55 R CA 1.387 57.496 56.100 0.016 0.000 1.007 55 R CB -0.146 30.155 30.300 0.002 0.000 0.867 55 R HN 0.453 nan 8.270 nan 0.000 0.472 56 L N 0.915 122.162 121.223 0.039 0.000 2.185 56 L HA -0.026 4.314 4.340 -0.000 0.000 0.198 56 L C 2.232 179.161 176.870 0.100 0.000 1.079 56 L CA 1.625 56.503 54.840 0.063 0.000 0.780 56 L CB -0.905 41.187 42.059 0.055 0.000 0.955 56 L HN 0.254 nan 8.230 nan 0.000 0.462 57 R N -0.151 120.395 120.500 0.076 0.000 2.139 57 R HA -0.175 4.165 4.340 -0.000 0.000 0.243 57 R C 1.532 177.871 176.300 0.065 0.000 1.145 57 R CA 1.287 57.431 56.100 0.075 0.000 0.976 57 R CB -0.651 29.683 30.300 0.056 0.000 0.866 57 R HN 0.361 nan 8.270 nan 0.000 0.449 58 E N 0.993 121.229 120.200 0.061 0.000 2.021 58 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 58 E C 1.731 178.362 176.600 0.052 0.000 1.015 58 E CA 1.571 57.999 56.400 0.047 0.000 0.824 58 E CB -0.787 28.942 29.700 0.048 0.000 0.762 58 E HN 0.392 nan 8.360 nan 0.000 0.454 59 Y N 2.215 122.476 120.300 -0.066 0.000 2.059 59 Y HA -0.325 4.225 4.550 -0.000 0.000 0.244 59 Y C 2.620 178.409 175.900 -0.184 0.000 1.072 59 Y CA 2.258 60.281 58.100 -0.129 0.000 1.055 59 Y CB -0.997 37.396 38.460 -0.112 0.000 0.971 59 Y HN -0.057 nan 8.280 nan 0.000 0.487 60 V N -0.165 119.670 119.914 -0.132 0.000 2.257 60 V HA -0.443 3.677 4.120 -0.000 0.000 0.257 60 V C 2.137 178.148 176.094 -0.139 0.000 1.077 60 V CA 2.753 64.961 62.300 -0.155 0.000 1.063 60 V CB -1.514 30.459 31.823 0.251 0.000 0.664 60 V HN 0.694 nan 8.190 nan 0.000 0.450 61 E N 1.496 121.676 120.200 -0.034 0.000 2.114 61 E HA -0.322 4.028 4.350 -0.000 0.000 0.199 61 E C 1.836 178.394 176.600 -0.070 0.000 1.008 61 E CA 2.419 58.814 56.400 -0.007 0.000 0.810 61 E CB -0.158 29.546 29.700 0.005 0.000 0.739 61 E HN 0.872 nan 8.360 nan 0.000 0.456 62 N N -1.175 117.421 118.700 -0.173 0.000 2.415 62 N HA 0.011 4.751 4.740 -0.000 0.000 0.174 62 N C 1.383 176.683 175.510 -0.350 0.000 1.048 62 N CA 0.910 53.844 53.050 -0.193 0.000 0.895 62 N CB 0.041 38.435 38.487 -0.154 0.000 1.036 62 N HN -0.000 nan 8.380 nan 0.000 0.449 63 T N 0.138 114.276 114.554 -0.694 0.000 2.778 63 T HA -0.098 4.252 4.350 -0.000 0.000 0.269 63 T C 0.026 174.220 174.700 -0.844 0.000 1.050 63 T CA 1.617 63.020 62.100 -1.162 0.000 1.137 63 T CB -0.152 67.337 68.868 -2.299 0.000 0.860 63 T HN 0.478 nan 8.240 nan 0.000 0.468 64 W N -0.046 121.158 121.300 -0.161 0.000 2.751 64 W HA 0.573 5.233 4.660 0.000 0.000 0.442 64 W C -1.871 174.607 176.519 -0.069 0.000 0.975 64 W CA -1.486 55.798 57.345 -0.102 0.000 1.313 64 W CB 0.285 29.686 29.460 -0.099 0.000 1.410 64 W HN -0.098 nan 8.180 nan 0.000 0.636 65 K N 1.380 121.963 120.400 0.305 0.000 2.651 65 K HA 0.624 4.944 4.320 -0.000 0.000 0.259 65 K C -1.194 175.435 176.600 0.048 0.000 1.017 65 K CA -0.772 55.608 56.287 0.155 0.000 0.897 65 K CB 1.298 33.861 32.500 0.105 0.000 1.262 65 K HN 0.864 nan 8.250 nan 0.000 0.460 66 L N 0.921 122.221 121.223 0.128 0.000 2.344 66 L HA -0.151 4.189 4.340 -0.000 0.000 0.542 66 L C -0.502 176.474 176.870 0.176 0.000 1.001 66 L CA 0.173 55.093 54.840 0.135 0.000 1.242 66 L CB -0.382 41.747 42.059 0.117 0.000 1.749 66 L HN 0.934 nan 8.230 nan 0.000 0.902 67 E N 3.260 123.568 120.200 0.180 0.000 2.498 67 E HA 0.359 4.709 4.350 -0.000 0.000 0.252 67 E C 1.310 178.006 176.600 0.159 0.000 1.025 67 E CA 1.661 58.197 56.400 0.228 0.000 0.938 67 E CB 0.577 30.358 29.700 0.136 0.000 0.947 67 E HN 0.690 nan 8.360 nan 0.000 0.478 68 G N 4.282 113.181 108.800 0.165 0.000 4.236 68 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.222 68 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.222 68 G C 0.126 175.085 174.900 0.099 0.000 1.354 68 G CA 0.756 45.865 45.100 0.015 0.000 0.966 68 G HN 0.739 nan 8.290 nan 0.000 0.624 69 E N -1.262 118.993 120.200 0.092 0.000 2.865 69 E HA 0.308 4.658 4.350 -0.000 0.000 0.320 69 E C 0.252 176.889 176.600 0.061 0.000 1.098 69 E CA 0.312 56.760 56.400 0.079 0.000 0.632 69 E CB -0.422 29.311 29.700 0.055 0.000 1.272 69 E HN 0.502 nan 8.360 nan 0.000 0.434 70 L N 2.877 124.218 121.223 0.196 0.000 2.189 70 L HA 0.300 4.640 4.340 -0.000 0.000 0.199 70 L C 2.205 179.227 176.870 0.253 0.000 1.074 70 L CA 0.428 55.377 54.840 0.183 0.000 0.783 70 L CB -0.006 42.104 42.059 0.084 0.000 0.955 70 L HN 0.503 nan 8.230 nan 0.000 0.460 71 R N 0.119 120.888 120.500 0.449 0.000 2.143 71 R HA -0.297 4.043 4.340 -0.000 0.000 0.239 71 R C 2.260 178.622 176.300 0.104 0.000 1.126 71 R CA 2.427 58.673 56.100 0.244 0.000 0.927 71 R CB -0.764 29.479 30.300 -0.095 0.000 0.860 71 R HN 0.571 nan 8.270 nan 0.000 0.433 72 A N 0.316 123.173 122.820 0.061 0.000 1.929 72 A HA -0.337 3.983 4.320 -0.000 0.000 0.221 72 A C 2.079 179.686 177.584 0.039 0.000 1.211 72 A CA 2.210 54.268 52.037 0.035 0.000 0.657 72 A CB -0.796 18.221 19.000 0.028 0.000 0.827 72 A HN 0.645 nan 8.150 nan 0.000 0.462 73 E N -0.566 119.667 120.200 0.054 0.000 2.208 73 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 73 E C 1.694 178.321 176.600 0.044 0.000 0.988 73 E CA 0.981 57.406 56.400 0.043 0.000 0.828 73 E CB -0.057 29.670 29.700 0.044 0.000 0.763 73 E HN 0.436 nan 8.360 nan 0.000 0.478 74 V N 0.759 120.712 119.914 0.066 0.000 2.759 74 V HA -0.161 3.959 4.120 -0.000 0.000 0.256 74 V C 2.214 178.338 176.094 0.050 0.000 1.080 74 V CA 1.373 63.714 62.300 0.069 0.000 1.101 74 V CB -0.606 31.283 31.823 0.111 0.000 0.698 74 V HN 0.328 nan 8.190 nan 0.000 0.477 75 A N 0.803 123.645 122.820 0.035 0.000 1.835 75 A HA 0.074 4.394 4.320 -0.000 0.000 0.213 75 A C 2.484 180.063 177.584 -0.009 0.000 1.210 75 A CA 1.600 53.642 52.037 0.010 0.000 0.605 75 A CB -1.097 17.905 19.000 0.003 0.000 0.860 75 A HN 0.556 nan 8.150 nan 0.000 0.447 76 A N 0.347 123.166 122.820 -0.003 0.000 2.054 76 A HA -0.283 4.037 4.320 -0.000 0.000 0.223 76 A C 1.937 179.513 177.584 -0.014 0.000 1.169 76 A CA 2.026 54.057 52.037 -0.009 0.000 0.655 76 A CB -0.851 18.150 19.000 0.000 0.000 0.812 76 A HN 0.607 nan 8.150 nan 0.000 0.462 77 N N 0.183 118.881 118.700 -0.004 0.000 2.025 77 N HA -0.158 4.582 4.740 -0.000 0.000 0.194 77 N C 1.733 177.224 175.510 -0.033 0.000 1.044 77 N CA 1.956 55.005 53.050 -0.002 0.000 0.851 77 N CB -0.513 37.987 38.487 0.023 0.000 1.036 77 N HN 0.614 nan 8.380 nan 0.000 0.422 78 I N 1.418 121.949 120.570 -0.066 0.000 2.248 78 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 78 I C 2.419 178.429 176.117 -0.178 0.000 1.107 78 I CA 1.247 62.422 61.300 -0.207 0.000 1.373 78 I CB -0.295 37.523 38.000 -0.303 0.000 1.055 78 I HN 0.130 nan 8.210 nan 0.000 0.418 79 K N 1.143 121.480 120.400 -0.106 0.000 2.211 79 K HA -0.185 4.135 4.320 -0.000 0.000 0.203 79 K C 2.373 178.939 176.600 -0.057 0.000 1.050 79 K CA 1.036 57.276 56.287 -0.078 0.000 0.945 79 K CB -0.033 32.437 32.500 -0.049 0.000 0.732 79 K HN 0.228 nan 8.250 nan 0.000 0.451 80 R N 0.590 121.063 120.500 -0.045 0.000 2.092 80 R HA -0.046 4.294 4.340 -0.000 0.000 0.231 80 R C 2.099 178.382 176.300 -0.029 0.000 1.119 80 R CA 0.921 57.006 56.100 -0.026 0.000 0.970 80 R CB -0.144 30.149 30.300 -0.012 0.000 0.864 80 R HN 0.187 nan 8.270 nan 0.000 0.440 81 L N 0.943 122.139 121.223 -0.046 0.000 2.353 81 L HA -0.084 4.256 4.340 -0.000 0.000 0.220 81 L C 2.294 179.134 176.870 -0.052 0.000 1.133 81 L CA 0.485 55.301 54.840 -0.041 0.000 0.798 81 L CB -0.186 41.838 42.059 -0.059 0.000 0.922 81 L HN 0.332 nan 8.230 nan 0.000 0.445 82 M N 0.611 120.172 119.600 -0.066 0.000 2.581 82 M HA -0.013 4.467 4.480 -0.000 0.000 0.224 82 M C 1.056 177.338 176.300 -0.030 0.000 1.171 82 M CA 0.327 55.593 55.300 -0.055 0.000 0.993 82 M CB -0.718 31.842 32.600 -0.067 0.000 1.685 82 M HN 0.252 nan 8.290 nan 0.000 0.479 83 D N 2.469 122.857 120.400 -0.021 0.000 2.207 83 D HA -0.266 4.374 4.640 -0.000 0.000 0.262 83 D C 1.304 177.601 176.300 -0.006 0.000 1.356 83 D CA 1.796 55.791 54.000 -0.009 0.000 1.126 83 D CB -0.385 40.414 40.800 -0.000 0.000 1.921 83 D HN 0.430 nan 8.370 nan 0.000 0.634 84 I N -1.422 119.148 120.570 0.001 0.000 4.439 84 I HA 0.366 4.536 4.170 -0.000 0.000 0.331 84 I C 0.971 177.093 176.117 0.008 0.000 1.345 84 I CA 0.526 61.828 61.300 0.004 0.000 1.193 84 I CB 0.597 38.601 38.000 0.006 0.000 1.221 84 I HN 0.613 nan 8.210 nan 0.000 0.429 85 G N 2.967 111.774 108.800 0.012 0.000 2.299 85 G HA2 0.088 4.048 3.960 -0.000 0.000 0.219 85 G HA3 0.088 4.048 3.960 -0.000 0.000 0.219 85 G C -0.451 174.472 174.900 0.039 0.000 2.786 85 G CA -0.456 44.657 45.100 0.022 0.000 1.025 85 G HN 0.244 nan 8.290 nan 0.000 0.582 86 C N 0.823 120.148 119.300 0.041 0.000 2.411 86 C HA 0.741 5.201 4.460 -0.000 0.000 0.330 86 C C 1.491 176.540 174.990 0.098 0.000 1.224 86 C CA -1.111 57.950 59.018 0.072 0.000 1.770 86 C CB 0.867 28.641 27.740 0.057 0.000 2.297 86 C HN 0.833 nan 8.230 nan 0.000 0.507 87 Y N 1.906 122.219 120.300 0.022 0.000 2.315 87 Y HA -0.095 4.455 4.550 -0.000 0.000 0.288 87 Y C 2.486 178.410 175.900 0.040 0.000 1.154 87 Y CA 1.855 59.971 58.100 0.026 0.000 1.229 87 Y CB -0.204 38.267 38.460 0.019 0.000 0.980 87 Y HN 0.761 nan 8.280 nan 0.000 0.540 88 R N -0.902 119.612 120.500 0.023 0.000 2.193 88 R HA 0.011 4.351 4.340 -0.000 0.000 0.213 88 R C 2.451 178.762 176.300 0.018 0.000 1.055 88 R CA 0.728 56.819 56.100 -0.014 0.000 0.995 88 R CB -0.404 29.942 30.300 0.076 0.000 0.893 88 R HN 0.463 nan 8.270 nan 0.000 0.459 89 G N 1.173 109.972 108.800 -0.002 0.000 2.408 89 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.213 89 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.213 89 G C 0.711 175.595 174.900 -0.026 0.000 1.177 89 G CA -0.067 45.022 45.100 -0.018 0.000 0.802 89 G HN 0.003 nan 8.290 nan 0.000 0.533 90 L N -0.580 120.605 121.223 -0.063 0.000 2.476 90 L HA 0.271 4.611 4.340 -0.000 0.000 0.264 90 L C 1.530 178.319 176.870 -0.135 0.000 1.224 90 L CA -0.261 54.533 54.840 -0.076 0.000 0.821 90 L CB 0.408 42.431 42.059 -0.059 0.000 1.101 90 L HN 0.375 nan 8.230 nan 0.000 0.488 91 R N -0.770 119.674 120.500 -0.093 0.000 3.943 91 R HA -0.288 4.052 4.340 -0.000 0.000 0.459 91 R C 1.014 177.297 176.300 -0.029 0.000 0.939 91 R CA 1.877 57.916 56.100 -0.101 0.000 1.515 91 R CB -1.500 28.660 30.300 -0.234 0.000 2.164 91 R HN 0.815 nan 8.270 nan 0.000 0.516 92 H N -0.501 118.499 119.070 -0.117 0.000 2.893 92 H HA 0.268 4.824 4.556 -0.000 0.000 0.270 92 H C 1.779 177.073 175.328 -0.058 0.000 1.095 92 H CA -0.205 55.795 56.048 -0.081 0.000 1.186 92 H CB 0.542 30.254 29.762 -0.083 0.000 1.562 92 H HN 0.005 nan 8.280 nan 0.000 0.536 93 R N -0.589 119.940 120.500 0.049 0.000 2.225 93 R HA 0.174 4.514 4.340 -0.000 0.000 0.194 93 R C 1.773 178.076 176.300 0.004 0.000 0.949 93 R CA 0.485 56.583 56.100 -0.005 0.000 1.088 93 R CB 0.370 30.657 30.300 -0.022 0.000 1.106 93 R HN 0.042 nan 8.270 nan 0.000 0.566 94 R N -1.284 119.219 120.500 0.004 0.000 2.064 94 R HA 0.407 4.747 4.340 -0.000 0.000 0.221 94 R C 0.521 176.824 176.300 0.005 0.000 1.136 94 R CA 1.302 57.402 56.100 0.000 0.000 0.980 94 R CB 0.150 30.446 30.300 -0.007 0.000 0.876 94 R HN 0.295 nan 8.270 nan 0.000 0.437 95 G N -0.584 108.219 108.800 0.004 0.000 2.244 95 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.163 95 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.163 95 G C -0.999 173.888 174.900 -0.021 0.000 1.064 95 G CA -0.707 44.393 45.100 0.000 0.000 0.757 95 G HN -0.016 nan 8.290 nan 0.000 0.484 96 L N 0.462 121.662 121.223 -0.039 0.000 2.303 96 L HA 0.723 5.063 4.340 -0.000 0.000 0.266 96 L C -1.966 174.860 176.870 -0.073 0.000 1.011 96 L CA -2.571 52.242 54.840 -0.045 0.000 0.818 96 L CB 1.462 43.500 42.059 -0.035 0.000 1.326 96 L HN -0.062 nan 8.230 nan 0.000 0.435 97 P HA 0.115 nan 4.420 nan 0.000 0.271 97 P C -0.684 176.583 177.300 -0.055 0.000 1.380 97 P CA 0.050 63.114 63.100 -0.060 0.000 0.992 97 P CB 0.428 32.110 31.700 -0.030 0.000 1.230 98 V N 4.733 124.452 119.914 -0.325 0.000 2.997 98 V HA 0.480 4.600 4.120 -0.000 0.000 0.311 98 V C 1.262 177.281 176.094 -0.126 0.000 1.066 98 V CA -0.351 61.828 62.300 -0.201 0.000 1.039 98 V CB 1.181 32.863 31.823 -0.234 0.000 1.081 98 V HN 0.579 nan 8.190 nan 0.000 0.467 99 R N 0.922 121.390 120.500 -0.054 0.000 2.618 99 R HA 0.206 4.546 4.340 -0.000 0.000 0.057 99 R C 0.359 176.691 176.300 0.055 0.000 0.513 99 R CA 0.436 56.538 56.100 0.004 0.000 0.756 99 R CB -0.594 29.693 30.300 -0.021 0.000 0.845 99 R HN 1.427 nan 8.270 nan 0.000 0.605 100 G N 2.353 111.225 108.800 0.120 0.000 2.193 100 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.232 100 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.232 100 G C -0.397 174.550 174.900 0.078 0.000 0.628 100 G CA 1.058 46.255 45.100 0.161 0.000 1.056 100 G HN 0.461 nan 8.290 nan 0.000 0.328 101 Q N 0.348 120.184 119.800 0.059 0.000 2.943 101 Q HA 0.555 4.895 4.340 -0.000 0.000 0.328 101 Q C 0.025 176.043 176.000 0.030 0.000 0.934 101 Q CA -1.314 54.508 55.803 0.032 0.000 0.782 101 Q CB 1.209 29.956 28.738 0.014 0.000 1.470 101 Q HN 0.323 nan 8.270 nan 0.000 0.503 102 R N 1.606 122.117 120.500 0.018 0.000 2.389 102 R HA 0.176 4.516 4.340 -0.000 0.000 0.295 102 R C 0.357 176.664 176.300 0.013 0.000 1.075 102 R CA 0.442 56.551 56.100 0.015 0.000 1.005 102 R CB 0.459 30.765 30.300 0.010 0.000 0.987 102 R HN 0.904 nan 8.270 nan 0.000 0.452 103 T N -1.034 113.529 114.554 0.015 0.000 3.091 103 T HA 0.148 4.498 4.350 -0.000 0.000 0.277 103 T C 1.188 175.894 174.700 0.010 0.000 0.996 103 T CA -0.387 61.720 62.100 0.012 0.000 0.897 103 T CB 0.228 69.105 68.868 0.016 0.000 1.109 103 T HN 0.520 nan 8.240 nan 0.000 0.534 104 R N 2.156 122.662 120.500 0.010 0.000 2.310 104 R HA 0.220 4.560 4.340 -0.000 0.000 0.202 104 R C -0.076 176.227 176.300 0.005 0.000 0.933 104 R CA 0.837 56.942 56.100 0.008 0.000 1.054 104 R CB 0.072 30.377 30.300 0.008 0.000 0.985 104 R HN 0.558 nan 8.270 nan 0.000 0.489 105 T N -3.505 111.052 114.554 0.005 0.000 2.749 105 T HA 0.277 4.627 4.350 -0.000 0.000 0.310 105 T C -0.708 173.994 174.700 0.002 0.000 1.496 105 T CA -1.012 61.090 62.100 0.003 0.000 1.006 105 T CB 0.805 69.674 68.868 0.003 0.000 1.457 105 T HN 0.172 nan 8.240 nan 0.000 0.497 106 N N 0.525 119.225 118.700 0.000 0.000 1.454 106 N HA -0.267 4.473 4.740 -0.000 0.000 0.096 106 N C 1.247 176.755 175.510 -0.002 0.000 0.754 106 N CA 2.098 55.148 53.050 -0.001 0.000 0.834 106 N CB -1.448 37.038 38.487 -0.001 0.000 0.859 106 N HN 2.270 nan 8.380 nan 0.000 0.752 107 A N -2.580 120.237 122.820 -0.005 0.000 3.469 107 A HA -0.202 4.118 4.320 -0.000 0.000 0.244 107 A C 1.024 178.603 177.584 -0.009 0.000 1.181 107 A CA 1.443 53.475 52.037 -0.008 0.000 1.418 107 A CB -1.482 17.514 19.000 -0.007 0.000 1.060 107 A HN 0.555 nan 8.150 nan 0.000 0.897 108 R N 0.822 121.318 120.500 -0.007 0.000 2.416 108 R HA 0.103 4.443 4.340 -0.000 0.000 0.207 108 R C 1.393 177.689 176.300 -0.008 0.000 1.220 108 R CA 1.533 57.629 56.100 -0.006 0.000 1.194 108 R CB -0.940 29.357 30.300 -0.005 0.000 0.892 108 R HN 0.702 nan 8.270 nan 0.000 0.481 109 T N -2.075 112.472 114.554 -0.010 0.000 2.999 109 T HA 0.198 4.548 4.350 -0.000 0.000 0.247 109 T C 1.548 176.240 174.700 -0.014 0.000 1.012 109 T CA -0.004 62.089 62.100 -0.011 0.000 1.048 109 T CB 0.461 69.321 68.868 -0.012 0.000 1.020 109 T HN 0.151 nan 8.240 nan 0.000 0.478 110 R N 1.608 122.097 120.500 -0.018 0.000 2.074 110 R HA 0.139 4.479 4.340 -0.000 0.000 0.218 110 R C 0.755 177.047 176.300 -0.013 0.000 1.137 110 R CA 0.628 56.715 56.100 -0.021 0.000 0.998 110 R CB 0.084 30.364 30.300 -0.033 0.000 0.895 110 R HN 0.307 nan 8.270 nan 0.000 0.442 111 K N 1.519 121.912 120.400 -0.012 0.000 2.250 111 K HA 0.268 4.588 4.320 -0.000 0.000 0.285 111 K C 0.263 176.859 176.600 -0.006 0.000 1.097 111 K CA -0.267 56.015 56.287 -0.008 0.000 0.913 111 K CB 1.253 33.749 32.500 -0.007 0.000 1.179 111 K HN 0.045 nan 8.250 nan 0.000 0.462 112 G N 4.314 113.111 108.800 -0.006 0.000 3.047 112 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.374 112 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.374 112 G C -1.962 172.935 174.900 -0.005 0.000 1.277 112 G CA -0.811 44.285 45.100 -0.005 0.000 1.153 112 G HN 0.495 nan 8.290 nan 0.000 0.711 113 P HA -0.003 nan 4.420 nan 0.000 0.263 113 P C 0.188 177.486 177.300 -0.003 0.000 1.162 113 P CA 0.458 63.555 63.100 -0.004 0.000 0.758 113 P CB 0.219 31.917 31.700 -0.004 0.000 0.773 114 R N 2.325 122.823 120.500 -0.003 0.000 2.507 114 R HA 0.037 4.377 4.340 -0.000 0.000 0.341 114 R C -0.655 175.644 176.300 -0.002 0.000 0.960 114 R CA 0.259 56.358 56.100 -0.002 0.000 1.032 114 R CB -0.435 29.864 30.300 -0.001 0.000 0.933 114 R HN 0.307 nan 8.270 nan 0.000 0.418 115 K N 3.344 123.743 120.400 -0.002 0.000 2.231 115 K HA 0.133 4.453 4.320 -0.000 0.000 0.255 115 K C -0.369 176.230 176.600 -0.001 0.000 1.108 115 K CA -0.261 56.025 56.287 -0.001 0.000 0.997 115 K CB 1.393 33.892 32.500 -0.002 0.000 1.549 115 K HN 0.508 nan 8.250 nan 0.000 0.419 116 T N 0.300 114.854 114.554 -0.001 0.000 2.788 116 T HA -0.048 4.302 4.350 -0.000 0.000 0.333 116 T C 0.900 175.600 174.700 -0.000 0.000 1.090 116 T CA 0.079 62.178 62.100 -0.000 0.000 1.094 116 T CB 0.882 69.749 68.868 -0.000 0.000 0.999 116 T HN 0.398 nan 8.240 nan 0.000 0.549 117 V N -0.117 119.797 119.914 0.000 0.000 3.777 117 V HA 0.323 4.443 4.120 -0.000 0.000 0.285 117 V C 1.727 177.821 176.094 0.001 0.000 1.668 117 V CA 0.739 63.039 62.300 0.000 0.000 1.178 117 V CB -0.712 31.111 31.823 0.001 0.000 0.962 117 V HN 0.988 nan 8.190 nan 0.000 0.411 118 A N 0.897 123.717 122.820 0.001 0.000 1.909 118 A HA 0.284 4.604 4.320 -0.000 0.000 0.221 118 A C 1.517 179.101 177.584 0.001 0.000 1.223 118 A CA 2.465 54.503 52.037 0.001 0.000 0.658 118 A CB -0.675 18.325 19.000 0.001 0.000 0.831 118 A HN 1.721 nan 8.150 nan 0.000 0.462 119 G N 0.000 108.800 108.800 0.000 0.000 5.446 119 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 119 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 119 G CA 0.000 nan 45.100 nan 0.000 0.502 119 G HN 0.000 nan 8.290 nan 0.000 0.925