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 2uu9_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 0.000 177.592 177.584 0.014 0.000 1.274 2 A CA 0.000 52.039 52.037 0.004 0.000 0.836 2 A CB 0.000 19.004 19.000 0.006 0.000 0.831 3 R N 1.112 121.622 120.500 0.017 0.000 2.513 3 R HA 0.060 4.400 4.340 -0.000 0.000 0.333 3 R C 0.382 176.703 176.300 0.035 0.000 0.925 3 R CA 0.122 56.238 56.100 0.027 0.000 1.072 3 R CB -0.319 29.995 30.300 0.024 0.000 0.914 3 R HN 0.638 nan 8.270 nan 0.000 0.408 4 I N 0.740 121.338 120.570 0.048 0.000 3.194 4 I HA 0.091 4.261 4.170 -0.000 0.000 0.271 4 I C 1.091 177.253 176.117 0.074 0.000 1.150 4 I CA 0.747 62.083 61.300 0.060 0.000 1.440 4 I CB -0.286 37.756 38.000 0.071 0.000 1.276 4 I HN 0.513 nan 8.210 nan 0.000 0.457 5 A N -0.270 122.601 122.820 0.084 0.000 2.464 5 A HA 0.668 4.988 4.320 -0.000 0.000 0.268 5 A C 0.400 178.030 177.584 0.076 0.000 1.244 5 A CA -0.009 52.085 52.037 0.096 0.000 0.871 5 A CB -0.242 18.835 19.000 0.129 0.000 1.400 5 A HN 0.247 nan 8.150 nan 0.000 0.455 6 G N 0.147 108.993 108.800 0.076 0.000 2.249 6 G HA2 0.387 4.347 3.960 -0.000 0.000 0.281 6 G HA3 0.387 4.347 3.960 -0.000 0.000 0.281 6 G C 0.818 175.747 174.900 0.048 0.000 0.862 6 G CA 1.156 46.289 45.100 0.055 0.000 1.237 6 G HN 2.295 nan 8.290 nan 0.000 0.340 7 V N -1.299 118.639 119.914 0.039 0.000 2.401 7 V HA -0.246 3.874 4.120 -0.000 0.000 0.121 7 V C 0.531 176.649 176.094 0.041 0.000 0.460 7 V CA 1.615 63.935 62.300 0.033 0.000 1.293 7 V CB -2.087 29.749 31.823 0.023 0.000 1.519 7 V HN 0.683 nan 8.190 nan 0.000 0.976 8 E N 1.407 121.641 120.200 0.057 0.000 2.324 8 E HA 0.510 4.860 4.350 -0.000 0.000 0.271 8 E C 0.234 176.865 176.600 0.052 0.000 1.028 8 E CA 0.151 56.594 56.400 0.071 0.000 0.890 8 E CB 1.308 31.068 29.700 0.100 0.000 1.004 8 E HN 0.888 nan 8.360 nan 0.000 0.431 9 I N 1.074 121.667 120.570 0.039 0.000 2.905 9 I HA 0.261 4.431 4.170 -0.000 0.000 0.297 9 I C -2.261 173.838 176.117 -0.030 0.000 1.358 9 I CA -2.244 59.061 61.300 0.009 0.000 0.975 9 I CB 0.400 38.401 38.000 0.002 0.000 1.857 9 I HN 0.054 nan 8.210 nan 0.000 0.612 10 P HA 0.499 nan 4.420 nan 0.000 0.275 10 P C -0.504 176.723 177.300 -0.123 0.000 1.228 10 P CA -0.261 62.755 63.100 -0.141 0.000 0.786 10 P CB 1.738 33.389 31.700 -0.081 0.000 0.927 11 R N 1.533 121.929 120.500 -0.174 0.000 2.728 11 R HA 0.260 4.600 4.340 -0.000 0.000 0.274 11 R C -0.031 176.203 176.300 -0.110 0.000 1.032 11 R CA -0.494 55.541 56.100 -0.108 0.000 0.866 11 R CB 0.223 30.479 30.300 -0.074 0.000 1.263 11 R HN 0.421 nan 8.270 nan 0.000 0.475 12 N N 0.404 119.063 118.700 -0.068 0.000 2.778 12 N HA -0.188 4.552 4.740 -0.000 0.000 0.249 12 N C -1.388 174.090 175.510 -0.053 0.000 1.069 12 N CA 1.838 54.856 53.050 -0.053 0.000 0.831 12 N CB -0.283 38.173 38.487 -0.051 0.000 1.142 12 N HN 0.586 nan 8.380 nan 0.000 0.573 13 K N 0.096 120.458 120.400 -0.062 0.000 2.443 13 K HA 0.401 4.721 4.320 -0.000 0.000 0.251 13 K C -0.228 176.359 176.600 -0.021 0.000 0.972 13 K CA -0.717 55.544 56.287 -0.043 0.000 0.833 13 K CB 1.576 34.035 32.500 -0.067 0.000 1.317 13 K HN 0.046 nan 8.250 nan 0.000 0.441 14 R N 0.839 121.338 120.500 -0.001 0.000 2.583 14 R HA -0.065 4.275 4.340 -0.000 0.000 0.274 14 R C 1.183 177.491 176.300 0.012 0.000 0.998 14 R CA -0.178 55.926 56.100 0.007 0.000 1.081 14 R CB 0.064 30.372 30.300 0.014 0.000 0.940 14 R HN 0.366 nan 8.270 nan 0.000 0.413 15 V N 2.678 122.598 119.914 0.010 0.000 2.453 15 V HA -0.315 3.805 4.120 -0.000 0.000 0.252 15 V C 1.519 177.631 176.094 0.031 0.000 1.068 15 V CA 2.292 64.602 62.300 0.016 0.000 1.070 15 V CB -0.862 30.969 31.823 0.013 0.000 0.664 15 V HN 0.838 nan 8.190 nan 0.000 0.461 16 D N 0.687 121.104 120.400 0.028 0.000 2.075 16 D HA -0.158 4.482 4.640 -0.000 0.000 0.196 16 D C 1.978 178.311 176.300 0.054 0.000 0.985 16 D CA 1.458 55.476 54.000 0.031 0.000 0.834 16 D CB -1.062 39.749 40.800 0.019 0.000 0.987 16 D HN 0.256 nan 8.370 nan 0.000 0.452 17 V N 1.243 121.196 119.914 0.066 0.000 2.252 17 V HA -0.283 3.837 4.120 -0.000 0.000 0.249 17 V C 2.714 178.934 176.094 0.211 0.000 1.056 17 V CA 2.200 64.573 62.300 0.121 0.000 1.022 17 V CB -1.186 30.706 31.823 0.116 0.000 0.641 17 V HN 0.421 nan 8.190 nan 0.000 0.445 18 A N -0.238 122.653 122.820 0.120 0.000 1.859 18 A HA -0.289 4.031 4.320 -0.000 0.000 0.218 18 A C 2.234 179.925 177.584 0.179 0.000 1.209 18 A CA 2.465 54.544 52.037 0.068 0.000 0.639 18 A CB -0.929 18.061 19.000 -0.016 0.000 0.835 18 A HN 0.491 nan 8.150 nan 0.000 0.450 19 L N -0.677 120.617 121.223 0.118 0.000 2.211 19 L HA -0.263 4.077 4.340 -0.000 0.000 0.216 19 L C 2.749 179.702 176.870 0.138 0.000 1.092 19 L CA 1.842 56.752 54.840 0.116 0.000 0.767 19 L CB -0.688 41.419 42.059 0.080 0.000 0.894 19 L HN 0.464 nan 8.230 nan 0.000 0.437 20 T N -1.564 113.085 114.554 0.157 0.000 2.720 20 T HA -0.221 4.129 4.350 -0.000 0.000 0.268 20 T C 1.316 176.048 174.700 0.054 0.000 1.037 20 T CA 1.161 63.301 62.100 0.067 0.000 1.144 20 T CB -0.331 68.539 68.868 0.004 0.000 0.864 20 T HN 0.272 nan 8.240 nan 0.000 0.444 21 Y N 0.993 121.301 120.300 0.014 0.000 2.797 21 Y HA 0.108 4.658 4.550 -0.000 0.000 0.307 21 Y C 0.834 176.765 175.900 0.052 0.000 1.168 21 Y CA -0.306 57.812 58.100 0.029 0.000 1.388 21 Y CB -1.212 37.264 38.460 0.027 0.000 0.985 21 Y HN 0.281 nan 8.280 nan 0.000 0.545 22 I N -1.247 119.418 120.570 0.159 0.000 2.440 22 I HA -0.004 4.166 4.170 -0.000 0.000 0.294 22 I C 1.204 177.396 176.117 0.126 0.000 0.995 22 I CA -0.788 60.600 61.300 0.148 0.000 1.306 22 I CB 0.746 38.828 38.000 0.137 0.000 1.407 22 I HN -0.044 nan 8.210 nan 0.000 0.501 23 Y N 5.009 125.322 120.300 0.023 0.000 2.108 23 Y HA -0.214 4.336 4.550 -0.000 0.000 0.232 23 Y C 2.184 178.067 175.900 -0.028 0.000 1.037 23 Y CA 1.905 60.002 58.100 -0.005 0.000 1.027 23 Y CB -0.863 37.601 38.460 0.007 0.000 0.969 23 Y HN 0.621 nan 8.280 nan 0.000 0.498 24 G N 0.719 109.438 108.800 -0.136 0.000 3.158 24 G HA2 0.045 4.005 3.960 -0.000 0.000 0.204 24 G HA3 0.045 4.005 3.960 -0.000 0.000 0.204 24 G C -0.055 174.689 174.900 -0.260 0.000 1.226 24 G CA 0.270 45.219 45.100 -0.253 0.000 1.039 24 G HN 0.258 nan 8.290 nan 0.000 0.496 25 I N 0.026 120.469 120.570 -0.211 0.000 2.466 25 I HA 0.541 4.711 4.170 -0.000 0.000 0.289 25 I C 0.534 176.529 176.117 -0.203 0.000 1.026 25 I CA -0.771 60.394 61.300 -0.226 0.000 1.078 25 I CB 2.220 40.177 38.000 -0.072 0.000 1.249 25 I HN 0.069 nan 8.210 nan 0.000 0.429 26 G N 3.519 112.176 108.800 -0.239 0.000 2.816 26 G HA2 0.293 4.253 3.960 -0.000 0.000 0.288 26 G HA3 0.293 4.253 3.960 -0.000 0.000 0.288 26 G C 0.287 175.103 174.900 -0.140 0.000 1.334 26 G CA -0.521 44.471 45.100 -0.179 0.000 0.978 26 G HN 0.638 nan 8.290 nan 0.000 0.493 27 K N -0.750 119.589 120.400 -0.102 0.000 2.228 27 K HA -0.158 4.162 4.320 -0.000 0.000 0.205 27 K C 2.370 178.925 176.600 -0.075 0.000 1.045 27 K CA 1.922 58.168 56.287 -0.069 0.000 0.931 27 K CB -0.235 32.232 32.500 -0.055 0.000 0.727 27 K HN 0.452 nan 8.250 nan 0.000 0.458 28 A N 1.235 123.991 122.820 -0.107 0.000 1.832 28 A HA -0.121 4.199 4.320 -0.000 0.000 0.214 28 A C 2.050 179.562 177.584 -0.121 0.000 1.200 28 A CA 1.356 53.330 52.037 -0.105 0.000 0.610 28 A CB -0.501 18.423 19.000 -0.127 0.000 0.842 28 A HN 0.293 nan 8.150 nan 0.000 0.444 29 R N -0.466 119.883 120.500 -0.251 0.000 2.152 29 R HA -0.071 4.269 4.340 -0.000 0.000 0.232 29 R C 2.380 178.639 176.300 -0.070 0.000 1.117 29 R CA 0.989 56.863 56.100 -0.376 0.000 0.981 29 R CB -0.425 29.201 30.300 -1.123 0.000 0.870 29 R HN 0.553 nan 8.270 nan 0.000 0.451 30 A N 1.723 124.501 122.820 -0.070 0.000 1.835 30 A HA -0.236 4.084 4.320 -0.000 0.000 0.215 30 A C 2.021 179.610 177.584 0.008 0.000 1.199 30 A CA 1.635 53.676 52.037 0.006 0.000 0.615 30 A CB -0.553 18.443 19.000 -0.006 0.000 0.838 30 A HN 0.263 nan 8.150 nan 0.000 0.444 31 K N -0.188 120.207 120.400 -0.008 0.000 2.144 31 K HA -0.277 4.043 4.320 -0.000 0.000 0.209 31 K C 1.999 178.595 176.600 -0.006 0.000 1.047 31 K CA 2.071 58.355 56.287 -0.006 0.000 0.927 31 K CB -0.189 32.307 32.500 -0.007 0.000 0.716 31 K HN 0.667 nan 8.250 nan 0.000 0.454 32 E N -0.268 119.939 120.200 0.011 0.000 2.016 32 E HA -0.166 4.184 4.350 -0.000 0.000 0.190 32 E C 1.941 178.449 176.600 -0.152 0.000 0.985 32 E CA 0.941 57.345 56.400 0.008 0.000 0.802 32 E CB -0.187 29.588 29.700 0.125 0.000 0.762 32 E HN 0.447 nan 8.360 nan 0.000 0.448 33 A N 1.528 124.202 122.820 -0.242 0.000 1.892 33 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 33 A C 2.264 179.666 177.584 -0.304 0.000 1.188 33 A CA 1.523 53.173 52.037 -0.646 0.000 0.631 33 A CB -0.918 17.861 19.000 -0.367 0.000 0.822 33 A HN 0.328 nan 8.150 nan 0.000 0.447 34 L N -1.078 120.072 121.223 -0.122 0.000 2.127 34 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 34 L C 2.594 179.442 176.870 -0.037 0.000 1.089 34 L CA 1.784 56.593 54.840 -0.053 0.000 0.757 34 L CB -0.562 41.484 42.059 -0.021 0.000 0.899 34 L HN 0.605 nan 8.230 nan 0.000 0.434 35 E N 0.902 121.076 120.200 -0.043 0.000 1.999 35 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 35 E C 1.662 178.274 176.600 0.019 0.000 0.995 35 E CA 0.965 57.361 56.400 -0.006 0.000 0.825 35 E CB 0.111 29.814 29.700 0.003 0.000 0.777 35 E HN 0.272 nan 8.360 nan 0.000 0.459 36 K N -0.222 120.202 120.400 0.038 0.000 2.643 36 K HA -0.030 4.290 4.320 -0.000 0.000 0.193 36 K C 0.724 177.442 176.600 0.197 0.000 1.027 36 K CA 0.611 56.998 56.287 0.167 0.000 1.033 36 K CB 0.178 32.929 32.500 0.419 0.000 0.827 36 K HN 0.122 nan 8.250 nan 0.000 0.500 37 T N -0.843 113.767 114.554 0.092 0.000 2.969 37 T HA 0.102 4.452 4.350 -0.000 0.000 0.258 37 T C 0.298 175.027 174.700 0.047 0.000 0.962 37 T CA 0.350 62.505 62.100 0.092 0.000 0.903 37 T CB 0.946 69.853 68.868 0.064 0.000 1.177 37 T HN 0.399 nan 8.240 nan 0.000 0.511 38 G N 2.412 111.231 108.800 0.031 0.000 2.460 38 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.259 38 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.259 38 G C -0.431 174.479 174.900 0.016 0.000 0.959 38 G CA -0.196 44.917 45.100 0.022 0.000 1.330 38 G HN 0.569 nan 8.290 nan 0.000 0.451 39 I N 0.835 121.410 120.570 0.010 0.000 2.627 39 I HA 0.162 4.332 4.170 -0.000 0.000 0.288 39 I C 0.297 176.418 176.117 0.006 0.000 1.202 39 I CA -0.894 60.410 61.300 0.008 0.000 1.050 39 I CB 1.980 39.984 38.000 0.007 0.000 1.264 39 I HN 0.483 nan 8.210 nan 0.000 0.429 40 N N 7.775 126.479 118.700 0.006 0.000 2.417 40 N HA 0.029 4.769 4.740 -0.000 0.000 0.272 40 N C -1.740 173.773 175.510 0.005 0.000 1.304 40 N CA -0.963 52.090 53.050 0.005 0.000 0.906 40 N CB 1.057 39.547 38.487 0.005 0.000 1.135 40 N HN 0.296 nan 8.380 nan 0.000 0.483 41 P HA -0.210 nan 4.420 nan 0.000 0.216 41 P C 0.847 178.151 177.300 0.007 0.000 1.157 41 P CA 1.374 64.478 63.100 0.006 0.000 0.880 41 P CB 0.109 31.812 31.700 0.005 0.000 0.791 42 A N -0.770 122.054 122.820 0.006 0.000 2.076 42 A HA -0.107 4.213 4.320 -0.000 0.000 0.220 42 A C 1.118 178.704 177.584 0.004 0.000 1.160 42 A CA 1.503 53.544 52.037 0.005 0.000 0.653 42 A CB -1.943 17.060 19.000 0.004 0.000 0.801 42 A HN 0.365 nan 8.150 nan 0.000 0.455 43 T N -0.829 113.727 114.554 0.003 0.000 2.902 43 T HA 0.386 4.736 4.350 -0.000 0.000 0.301 43 T C 0.158 174.858 174.700 -0.001 0.000 1.012 43 T CA -0.623 61.478 62.100 0.001 0.000 1.151 43 T CB 0.429 69.298 68.868 0.002 0.000 0.946 43 T HN 0.277 nan 8.240 nan 0.000 0.542 44 R N 2.528 123.025 120.500 -0.004 0.000 2.623 44 R HA 0.233 4.573 4.340 -0.000 0.000 0.271 44 R C 1.583 177.877 176.300 -0.010 0.000 1.043 44 R CA -0.192 55.903 56.100 -0.009 0.000 1.083 44 R CB -0.066 30.227 30.300 -0.011 0.000 0.974 44 R HN 0.606 nan 8.270 nan 0.000 0.436 45 V N 4.095 123.999 119.914 -0.016 0.000 2.282 45 V HA -0.370 3.750 4.120 -0.000 0.000 0.249 45 V C 2.124 178.210 176.094 -0.013 0.000 1.057 45 V CA 2.418 64.709 62.300 -0.015 0.000 1.032 45 V CB -0.721 31.086 31.823 -0.027 0.000 0.645 45 V HN 0.867 nan 8.190 nan 0.000 0.447 46 K N 0.449 120.838 120.400 -0.018 0.000 2.218 46 K HA -0.238 4.082 4.320 -0.000 0.000 0.205 46 K C 1.173 177.768 176.600 -0.009 0.000 1.046 46 K CA 2.169 58.447 56.287 -0.015 0.000 0.933 46 K CB -0.426 32.064 32.500 -0.017 0.000 0.728 46 K HN 0.453 nan 8.250 nan 0.000 0.454 47 D N 0.931 121.326 120.400 -0.007 0.000 2.328 47 D HA 0.123 4.763 4.640 -0.000 0.000 0.221 47 D C 0.837 177.136 176.300 -0.002 0.000 1.072 47 D CA 0.070 54.067 54.000 -0.004 0.000 0.850 47 D CB 0.129 40.927 40.800 -0.004 0.000 0.922 47 D HN 0.209 nan 8.370 nan 0.000 0.516 48 L N 0.230 121.452 121.223 -0.001 0.000 2.416 48 L HA 0.102 4.442 4.340 -0.000 0.000 0.212 48 L C 0.752 177.623 176.870 0.002 0.000 1.200 48 L CA 0.443 55.284 54.840 0.002 0.000 0.841 48 L CB 0.297 42.358 42.059 0.003 0.000 1.299 48 L HN -0.176 nan 8.230 nan 0.000 0.538 49 T N -1.125 113.432 114.554 0.005 0.000 2.861 49 T HA 0.105 4.455 4.350 -0.000 0.000 0.287 49 T C 0.477 175.180 174.700 0.006 0.000 1.003 49 T CA -0.469 61.634 62.100 0.005 0.000 0.977 49 T CB 1.902 70.773 68.868 0.005 0.000 0.996 49 T HN 0.561 nan 8.240 nan 0.000 0.448 50 E N 3.067 123.270 120.200 0.005 0.000 2.169 50 E HA -0.226 4.124 4.350 -0.000 0.000 0.202 50 E C 2.072 178.677 176.600 0.007 0.000 1.016 50 E CA 2.226 58.629 56.400 0.006 0.000 0.817 50 E CB -0.288 29.415 29.700 0.004 0.000 0.736 50 E HN 0.733 nan 8.360 nan 0.000 0.462 51 A N 0.272 123.096 122.820 0.007 0.000 1.902 51 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 51 A C 2.086 179.677 177.584 0.011 0.000 1.181 51 A CA 1.826 53.867 52.037 0.008 0.000 0.623 51 A CB -0.545 18.459 19.000 0.007 0.000 0.818 51 A HN 0.407 nan 8.150 nan 0.000 0.443 52 E N -0.494 119.713 120.200 0.012 0.000 2.016 52 E HA -0.073 4.277 4.350 -0.000 0.000 0.190 52 E C 2.005 178.616 176.600 0.019 0.000 0.985 52 E CA 1.013 57.422 56.400 0.016 0.000 0.802 52 E CB -0.372 29.336 29.700 0.013 0.000 0.762 52 E HN 0.284 nan 8.360 nan 0.000 0.448 53 V N 1.473 121.397 119.914 0.016 0.000 2.277 53 V HA -0.312 3.808 4.120 -0.000 0.000 0.253 53 V C 2.365 178.472 176.094 0.022 0.000 1.067 53 V CA 1.807 64.118 62.300 0.018 0.000 1.047 53 V CB -0.577 31.254 31.823 0.013 0.000 0.649 53 V HN 0.142 nan 8.190 nan 0.000 0.447 54 V N -0.318 119.607 119.914 0.018 0.000 2.323 54 V HA -0.220 3.900 4.120 -0.000 0.000 0.244 54 V C 2.516 178.623 176.094 0.022 0.000 1.041 54 V CA 2.242 64.553 62.300 0.017 0.000 1.025 54 V CB -0.840 30.990 31.823 0.011 0.000 0.656 54 V HN 0.497 nan 8.190 nan 0.000 0.451 55 R N -0.098 120.416 120.500 0.023 0.000 2.127 55 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 55 R C 2.323 178.655 176.300 0.054 0.000 1.134 55 R CA 1.513 57.632 56.100 0.031 0.000 0.975 55 R CB -0.251 30.067 30.300 0.029 0.000 0.865 55 R HN 0.501 nan 8.270 nan 0.000 0.447 56 L N 0.499 121.751 121.223 0.048 0.000 2.072 56 L HA -0.157 4.183 4.340 -0.000 0.000 0.205 56 L C 2.782 179.692 176.870 0.066 0.000 1.079 56 L CA 1.347 56.219 54.840 0.053 0.000 0.752 56 L CB -0.333 41.748 42.059 0.036 0.000 0.906 56 L HN 0.246 nan 8.230 nan 0.000 0.436 57 R N -0.232 120.300 120.500 0.052 0.000 2.070 57 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 57 R C 2.102 178.431 176.300 0.048 0.000 1.137 57 R CA 1.584 57.715 56.100 0.052 0.000 0.945 57 R CB -0.097 30.226 30.300 0.038 0.000 0.845 57 R HN 0.346 nan 8.270 nan 0.000 0.430 58 E N 0.224 120.444 120.200 0.033 0.000 2.082 58 E HA -0.300 4.050 4.350 -0.000 0.000 0.215 58 E C 1.770 178.365 176.600 -0.009 0.000 1.048 58 E CA 1.730 58.132 56.400 0.003 0.000 0.869 58 E CB -1.055 28.639 29.700 -0.009 0.000 0.773 58 E HN 0.390 nan 8.360 nan 0.000 0.466 59 Y N 1.810 122.039 120.300 -0.119 0.000 1.979 59 Y HA -0.304 4.246 4.550 -0.000 0.000 0.262 59 Y C 2.626 178.340 175.900 -0.311 0.000 1.142 59 Y CA 1.625 59.596 58.100 -0.215 0.000 1.096 59 Y CB -0.906 37.435 38.460 -0.199 0.000 0.958 59 Y HN -0.146 nan 8.280 nan 0.000 0.484 60 V N 0.790 120.763 119.914 0.099 0.000 2.222 60 V HA -0.407 3.713 4.120 -0.000 0.000 0.252 60 V C 2.455 178.577 176.094 0.048 0.000 1.060 60 V CA 2.437 64.759 62.300 0.036 0.000 1.027 60 V CB -0.870 31.044 31.823 0.153 0.000 0.644 60 V HN 0.455 nan 8.190 nan 0.000 0.448 61 E N 0.108 120.338 120.200 0.050 0.000 2.108 61 E HA -0.272 4.078 4.350 -0.000 0.000 0.203 61 E C 1.978 178.584 176.600 0.010 0.000 1.022 61 E CA 2.226 58.652 56.400 0.043 0.000 0.823 61 E CB -0.510 29.204 29.700 0.024 0.000 0.744 61 E HN 0.775 nan 8.360 nan 0.000 0.456 62 N N -0.938 117.728 118.700 -0.057 0.000 2.432 62 N HA -0.010 4.730 4.740 -0.000 0.000 0.174 62 N C 1.662 177.082 175.510 -0.150 0.000 1.037 62 N CA 0.679 53.675 53.050 -0.088 0.000 0.892 62 N CB 0.323 38.744 38.487 -0.110 0.000 1.049 62 N HN 0.037 nan 8.380 nan 0.000 0.442 63 T N 0.331 114.702 114.554 -0.304 0.000 2.708 63 T HA -0.076 4.274 4.350 -0.000 0.000 0.266 63 T C 0.346 174.860 174.700 -0.311 0.000 1.037 63 T CA 1.051 62.867 62.100 -0.474 0.000 1.146 63 T CB 0.006 68.363 68.868 -0.852 0.000 0.865 63 T HN 0.265 nan 8.240 nan 0.000 0.435 64 W N 0.923 122.277 121.300 0.090 0.000 2.820 64 W HA 0.602 5.262 4.660 0.000 0.000 0.350 64 W C -0.083 176.469 176.519 0.055 0.000 1.116 64 W CA -1.585 55.799 57.345 0.065 0.000 1.146 64 W CB 1.065 30.563 29.460 0.064 0.000 1.433 64 W HN -0.177 nan 8.180 nan 0.000 0.561 65 K N 2.194 122.778 120.400 0.308 0.000 2.264 65 K HA 0.512 4.832 4.320 -0.000 0.000 0.277 65 K C -0.582 176.135 176.600 0.194 0.000 1.067 65 K CA -0.043 56.360 56.287 0.194 0.000 0.900 65 K CB 0.141 32.724 32.500 0.137 0.000 1.124 65 K HN 0.413 nan 8.250 nan 0.000 0.469 66 L N 1.773 123.115 121.223 0.200 0.000 2.293 66 L HA 0.487 4.827 4.340 -0.000 0.000 0.264 66 L C 0.410 177.420 176.870 0.234 0.000 1.029 66 L CA -1.316 53.656 54.840 0.219 0.000 0.897 66 L CB 0.343 42.533 42.059 0.219 0.000 1.497 66 L HN 0.637 nan 8.230 nan 0.000 0.495 67 E N 0.340 120.725 120.200 0.308 0.000 4.938 67 E HA -0.294 4.056 4.350 -0.000 0.000 0.194 67 E C 1.190 177.806 176.600 0.026 0.000 1.530 67 E CA 1.146 57.637 56.400 0.151 0.000 2.609 67 E CB -0.795 28.958 29.700 0.087 0.000 2.101 67 E HN 0.972 nan 8.360 nan 0.000 0.418 68 G N 0.613 109.364 108.800 -0.082 0.000 2.873 68 G HA2 -0.459 3.501 3.960 -0.000 0.000 0.233 68 G HA3 -0.459 3.501 3.960 -0.000 0.000 0.233 68 G C 1.358 176.243 174.900 -0.026 0.000 1.124 68 G CA 2.182 47.230 45.100 -0.087 0.000 0.747 68 G HN 0.691 nan 8.290 nan 0.000 0.644 69 E N -0.068 120.145 120.200 0.022 0.000 2.070 69 E HA -0.143 4.207 4.350 -0.000 0.000 0.197 69 E C 2.466 179.103 176.600 0.062 0.000 1.004 69 E CA 1.209 57.633 56.400 0.040 0.000 0.805 69 E CB -0.299 29.434 29.700 0.056 0.000 0.744 69 E HN 0.518 nan 8.360 nan 0.000 0.451 70 L N 0.362 121.653 121.223 0.114 0.000 1.976 70 L HA -0.220 4.120 4.340 -0.000 0.000 0.209 70 L C 2.764 179.731 176.870 0.161 0.000 1.071 70 L CA 1.622 56.565 54.840 0.171 0.000 0.746 70 L CB -0.290 41.953 42.059 0.308 0.000 0.890 70 L HN 0.181 nan 8.230 nan 0.000 0.432 71 R N -0.183 120.394 120.500 0.128 0.000 2.122 71 R HA -0.261 4.079 4.340 -0.000 0.000 0.236 71 R C 2.268 178.576 176.300 0.014 0.000 1.129 71 R CA 1.788 57.905 56.100 0.028 0.000 0.925 71 R CB -0.934 29.242 30.300 -0.206 0.000 0.850 71 R HN 0.523 nan 8.270 nan 0.000 0.431 72 A N 1.026 123.840 122.820 -0.010 0.000 1.958 72 A HA -0.304 4.016 4.320 -0.000 0.000 0.221 72 A C 2.095 179.683 177.584 0.007 0.000 1.178 72 A CA 1.971 54.003 52.037 -0.008 0.000 0.642 72 A CB -0.582 18.413 19.000 -0.007 0.000 0.816 72 A HN 0.543 nan 8.150 nan 0.000 0.453 73 E N -0.399 119.818 120.200 0.028 0.000 2.015 73 E HA -0.122 4.228 4.350 -0.000 0.000 0.191 73 E C 1.976 178.588 176.600 0.020 0.000 0.991 73 E CA 1.458 57.875 56.400 0.029 0.000 0.802 73 E CB -0.166 29.561 29.700 0.045 0.000 0.759 73 E HN 0.325 nan 8.360 nan 0.000 0.447 74 V N 1.729 121.663 119.914 0.034 0.000 2.252 74 V HA -0.343 3.777 4.120 -0.000 0.000 0.249 74 V C 2.555 178.639 176.094 -0.017 0.000 1.056 74 V CA 2.054 64.364 62.300 0.017 0.000 1.022 74 V CB -1.100 30.749 31.823 0.043 0.000 0.641 74 V HN 0.474 nan 8.190 nan 0.000 0.445 75 A N 0.049 122.859 122.820 -0.016 0.000 1.903 75 A HA -0.256 4.064 4.320 -0.000 0.000 0.219 75 A C 2.446 180.006 177.584 -0.041 0.000 1.191 75 A CA 2.764 54.777 52.037 -0.040 0.000 0.638 75 A CB -0.978 18.003 19.000 -0.032 0.000 0.823 75 A HN 0.656 nan 8.150 nan 0.000 0.451 76 A N 0.060 122.867 122.820 -0.022 0.000 1.865 76 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 76 A C 2.009 179.581 177.584 -0.020 0.000 1.191 76 A CA 1.794 53.821 52.037 -0.016 0.000 0.623 76 A CB -0.747 18.251 19.000 -0.004 0.000 0.826 76 A HN 0.603 nan 8.150 nan 0.000 0.444 77 N N 0.257 118.947 118.700 -0.018 0.000 2.007 77 N HA -0.181 4.559 4.740 -0.000 0.000 0.197 77 N C 1.787 177.275 175.510 -0.036 0.000 1.050 77 N CA 1.935 54.975 53.050 -0.016 0.000 0.856 77 N CB -0.591 37.891 38.487 -0.008 0.000 1.050 77 N HN 0.552 nan 8.380 nan 0.000 0.423 78 I N 1.543 122.061 120.570 -0.086 0.000 2.185 78 I HA -0.309 3.861 4.170 -0.000 0.000 0.246 78 I C 2.598 178.652 176.117 -0.106 0.000 1.088 78 I CA 1.286 62.481 61.300 -0.175 0.000 1.347 78 I CB -0.283 37.506 38.000 -0.352 0.000 1.041 78 I HN 0.233 nan 8.210 nan 0.000 0.415 79 K N 1.083 121.439 120.400 -0.073 0.000 2.057 79 K HA -0.235 4.085 4.320 -0.000 0.000 0.207 79 K C 2.364 178.954 176.600 -0.015 0.000 1.049 79 K CA 1.379 57.642 56.287 -0.040 0.000 0.931 79 K CB -0.144 32.338 32.500 -0.030 0.000 0.714 79 K HN 0.191 nan 8.250 nan 0.000 0.440 80 R N 0.834 121.327 120.500 -0.011 0.000 2.080 80 R HA -0.127 4.213 4.340 -0.000 0.000 0.236 80 R C 2.445 178.754 176.300 0.015 0.000 1.137 80 R CA 1.458 57.560 56.100 0.004 0.000 0.943 80 R CB -0.404 29.899 30.300 0.006 0.000 0.846 80 R HN 0.269 nan 8.270 nan 0.000 0.431 81 L N 0.266 121.502 121.223 0.022 0.000 2.129 81 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 81 L C 2.507 179.409 176.870 0.054 0.000 1.087 81 L CA 1.499 56.370 54.840 0.050 0.000 0.757 81 L CB -0.196 41.919 42.059 0.094 0.000 0.896 81 L HN 0.397 nan 8.230 nan 0.000 0.434 82 M N -1.344 118.281 119.600 0.041 0.000 2.216 82 M HA -0.132 4.348 4.480 -0.000 0.000 0.264 82 M C 1.709 178.024 176.300 0.026 0.000 1.080 82 M CA 1.273 56.595 55.300 0.037 0.000 1.153 82 M CB -0.621 31.995 32.600 0.027 0.000 1.356 82 M HN 0.047 nan 8.290 nan 0.000 0.432 83 D N 1.717 122.127 120.400 0.018 0.000 2.149 83 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 83 D C 0.812 177.124 176.300 0.019 0.000 1.001 83 D CA 1.053 55.062 54.000 0.015 0.000 0.849 83 D CB -0.508 40.298 40.800 0.010 0.000 0.939 83 D HN 0.474 nan 8.370 nan 0.000 0.449 84 I N -2.275 118.309 120.570 0.024 0.000 2.371 84 I HA 0.350 4.520 4.170 -0.000 0.000 0.290 84 I C 1.685 177.822 176.117 0.034 0.000 1.028 84 I CA -0.573 60.743 61.300 0.027 0.000 1.345 84 I CB 1.429 39.446 38.000 0.028 0.000 1.407 84 I HN -0.070 nan 8.210 nan 0.000 0.501 85 G N 6.135 114.955 108.800 0.034 0.000 2.663 85 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.222 85 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.222 85 G C 1.009 175.944 174.900 0.058 0.000 1.146 85 G CA 0.972 46.097 45.100 0.042 0.000 0.764 85 G HN 1.202 nan 8.290 nan 0.000 0.608 86 C N -0.139 119.199 119.300 0.063 0.000 0.911 86 C HA -0.244 4.216 4.460 -0.000 0.000 0.517 86 C C 1.651 176.711 174.990 0.116 0.000 1.301 86 C CA -0.104 58.966 59.018 0.087 0.000 1.913 86 C CB -1.386 26.396 27.740 0.070 0.000 3.398 86 C HN 0.575 nan 8.230 nan 0.000 0.545 87 Y N 4.334 124.635 120.300 0.002 0.000 2.030 87 Y HA -0.241 4.309 4.550 -0.000 0.000 0.272 87 Y C 2.692 178.581 175.900 -0.018 0.000 1.185 87 Y CA 2.855 60.950 58.100 -0.008 0.000 1.120 87 Y CB -0.686 37.767 38.460 -0.013 0.000 0.955 87 Y HN 0.911 nan 8.280 nan 0.000 0.495 88 R N -0.302 120.155 120.500 -0.071 0.000 2.159 88 R HA -0.257 4.083 4.340 -0.000 0.000 0.249 88 R C 2.464 178.632 176.300 -0.219 0.000 1.136 88 R CA 2.140 58.115 56.100 -0.208 0.000 0.951 88 R CB -1.197 29.079 30.300 -0.040 0.000 0.876 88 R HN 0.607 nan 8.270 nan 0.000 0.440 89 G N 0.601 109.380 108.800 -0.035 0.000 2.432 89 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.219 89 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.219 89 G C 1.493 176.385 174.900 -0.014 0.000 1.135 89 G CA 0.545 45.682 45.100 0.062 0.000 0.767 89 G HN 0.289 nan 8.290 nan 0.000 0.550 90 L N -0.071 121.097 121.223 -0.091 0.000 2.079 90 L HA -0.101 4.239 4.340 -0.000 0.000 0.210 90 L C 3.147 179.920 176.870 -0.162 0.000 1.081 90 L CA 0.957 55.740 54.840 -0.096 0.000 0.752 90 L CB -0.133 41.880 42.059 -0.078 0.000 0.896 90 L HN 0.137 nan 8.230 nan 0.000 0.433 91 R N -1.056 119.246 120.500 -0.330 0.000 2.115 91 R HA -0.131 4.209 4.340 -0.000 0.000 0.230 91 R C 2.044 178.215 176.300 -0.215 0.000 1.111 91 R CA 0.995 56.894 56.100 -0.335 0.000 0.976 91 R CB -1.077 28.927 30.300 -0.494 0.000 0.870 91 R HN 0.509 nan 8.270 nan 0.000 0.445 92 H N 0.294 119.297 119.070 -0.110 0.000 2.423 92 H HA 0.018 4.574 4.556 -0.000 0.000 0.297 92 H C 2.099 177.396 175.328 -0.052 0.000 1.075 92 H CA 1.139 57.146 56.048 -0.068 0.000 1.342 92 H CB 0.026 29.755 29.762 -0.055 0.000 1.395 92 H HN 0.158 nan 8.280 nan 0.000 0.530 93 R N 0.833 121.371 120.500 0.063 0.000 2.092 93 R HA -0.053 4.287 4.340 -0.000 0.000 0.231 93 R C 1.682 177.988 176.300 0.010 0.000 1.119 93 R CA 0.872 56.989 56.100 0.029 0.000 0.970 93 R CB 0.274 30.583 30.300 0.014 0.000 0.864 93 R HN 0.099 nan 8.270 nan 0.000 0.440 94 R N -0.737 119.756 120.500 -0.012 0.000 2.280 94 R HA 0.145 4.485 4.340 -0.000 0.000 0.195 94 R C 0.878 177.171 176.300 -0.012 0.000 0.935 94 R CA 0.793 56.884 56.100 -0.015 0.000 1.033 94 R CB 0.323 30.607 30.300 -0.028 0.000 0.964 94 R HN 0.451 nan 8.270 nan 0.000 0.489 95 G N 1.920 110.716 108.800 -0.006 0.000 2.198 95 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.257 95 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.257 95 G C -0.122 174.766 174.900 -0.020 0.000 1.042 95 G CA 0.122 45.225 45.100 0.004 0.000 0.791 95 G HN 0.176 nan 8.290 nan 0.000 0.502 96 L N -0.554 120.636 121.223 -0.056 0.000 2.322 96 L HA 0.555 4.895 4.340 -0.000 0.000 0.269 96 L C -1.762 175.049 176.870 -0.097 0.000 1.012 96 L CA -2.749 52.054 54.840 -0.063 0.000 0.815 96 L CB 1.531 43.552 42.059 -0.063 0.000 1.295 96 L HN -0.155 nan 8.230 nan 0.000 0.438 97 P HA -0.121 nan 4.420 nan 0.000 0.269 97 P C 0.065 177.280 177.300 -0.142 0.000 1.185 97 P CA 0.287 63.340 63.100 -0.079 0.000 0.769 97 P CB 0.624 32.298 31.700 -0.043 0.000 0.809 98 V N 3.034 122.856 119.914 -0.153 0.000 3.090 98 V HA 0.062 4.182 4.120 -0.000 0.000 0.237 98 V C 1.651 177.683 176.094 -0.104 0.000 1.209 98 V CA 0.736 62.906 62.300 -0.217 0.000 1.209 98 V CB -0.450 31.177 31.823 -0.328 0.000 0.971 98 V HN 0.445 nan 8.190 nan 0.000 0.477 99 R N 1.560 122.025 120.500 -0.059 0.000 2.389 99 R HA 0.182 4.522 4.340 -0.000 0.000 0.210 99 R C 1.220 177.519 176.300 -0.001 0.000 1.157 99 R CA 0.680 56.768 56.100 -0.021 0.000 1.169 99 R CB -0.615 29.676 30.300 -0.014 0.000 1.004 99 R HN 0.565 nan 8.270 nan 0.000 0.482 100 G N 1.589 110.393 108.800 0.007 0.000 2.289 100 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.280 100 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.280 100 G C -0.387 174.524 174.900 0.019 0.000 1.089 100 G CA -0.086 45.032 45.100 0.031 0.000 0.939 100 G HN 0.354 nan 8.290 nan 0.000 0.499 101 Q N -0.927 118.878 119.800 0.009 0.000 2.385 101 Q HA 0.768 5.108 4.340 -0.000 0.000 0.262 101 Q C 0.804 176.809 176.000 0.008 0.000 1.050 101 Q CA -0.853 54.953 55.803 0.005 0.000 0.903 101 Q CB 0.792 29.529 28.738 -0.002 0.000 1.325 101 Q HN 0.673 nan 8.270 nan 0.000 0.485 102 R N -0.730 119.773 120.500 0.006 0.000 2.822 102 R HA 0.388 4.728 4.340 -0.000 0.000 0.277 102 R C 0.222 176.524 176.300 0.004 0.000 1.102 102 R CA 0.466 56.570 56.100 0.006 0.000 1.207 102 R CB 0.023 30.325 30.300 0.004 0.000 1.139 102 R HN 0.858 nan 8.270 nan 0.000 0.557 103 T N -4.296 110.261 114.554 0.005 0.000 3.252 103 T HA 0.144 4.494 4.350 -0.000 0.000 0.295 103 T C 1.392 176.093 174.700 0.003 0.000 0.897 103 T CA -0.527 61.574 62.100 0.002 0.000 0.905 103 T CB -0.070 68.800 68.868 0.004 0.000 1.202 103 T HN 0.639 nan 8.240 nan 0.000 0.592 104 R N 1.956 122.458 120.500 0.004 0.000 2.189 104 R HA 0.100 4.440 4.340 -0.000 0.000 0.218 104 R C 0.012 176.313 176.300 0.001 0.000 1.074 104 R CA 1.574 57.676 56.100 0.003 0.000 0.991 104 R CB -0.004 30.298 30.300 0.003 0.000 0.883 104 R HN 0.653 nan 8.270 nan 0.000 0.457 105 T N -1.740 112.814 114.554 0.001 0.000 2.868 105 T HA 0.374 4.724 4.350 -0.000 0.000 0.306 105 T C -0.659 174.040 174.700 -0.001 0.000 1.224 105 T CA -1.059 61.041 62.100 -0.000 0.000 1.012 105 T CB 1.712 70.580 68.868 -0.000 0.000 1.221 105 T HN 0.214 nan 8.240 nan 0.000 0.499 106 N N 0.848 119.547 118.700 -0.001 0.000 1.324 106 N HA -0.245 4.495 4.740 -0.000 0.000 0.111 106 N C 1.006 176.514 175.510 -0.003 0.000 0.839 106 N CA 1.770 54.819 53.050 -0.002 0.000 0.856 106 N CB -1.667 36.818 38.487 -0.003 0.000 0.936 106 N HN 2.347 nan 8.380 nan 0.000 0.657 107 A N -1.964 120.853 122.820 -0.004 0.000 2.905 107 A HA -0.271 4.049 4.320 -0.000 0.000 0.260 107 A C 1.406 178.987 177.584 -0.005 0.000 1.398 107 A CA 1.912 53.946 52.037 -0.006 0.000 0.840 107 A CB -1.196 17.800 19.000 -0.007 0.000 1.059 107 A HN 0.535 nan 8.150 nan 0.000 0.647 108 R N -0.532 119.965 120.500 -0.004 0.000 2.062 108 R HA -0.037 4.303 4.340 -0.000 0.000 0.229 108 R C 2.104 178.403 176.300 -0.002 0.000 1.128 108 R CA 1.839 57.938 56.100 -0.003 0.000 0.960 108 R CB -1.557 28.741 30.300 -0.002 0.000 0.855 108 R HN 0.672 nan 8.270 nan 0.000 0.432 109 T N 1.247 115.800 114.554 -0.002 0.000 2.721 109 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 109 T C 1.926 176.626 174.700 0.001 0.000 1.038 109 T CA 2.041 64.141 62.100 -0.001 0.000 1.145 109 T CB -0.128 68.739 68.868 -0.002 0.000 0.858 109 T HN 0.114 nan 8.240 nan 0.000 0.459 110 R N 0.573 121.073 120.500 -0.001 0.000 2.112 110 R HA 0.207 4.547 4.340 -0.000 0.000 0.216 110 R C 2.228 178.528 176.300 -0.000 0.000 1.080 110 R CA 1.044 57.144 56.100 0.000 0.000 0.996 110 R CB 0.036 30.331 30.300 -0.008 0.000 0.902 110 R HN 0.242 nan 8.270 nan 0.000 0.449 111 K N -0.878 119.520 120.400 -0.003 0.000 2.167 111 K HA 0.204 4.524 4.320 -0.000 0.000 0.203 111 K C 0.708 177.308 176.600 -0.001 0.000 1.052 111 K CA 0.711 56.997 56.287 -0.003 0.000 0.956 111 K CB 0.254 32.752 32.500 -0.004 0.000 0.735 111 K HN 0.354 nan 8.250 nan 0.000 0.451 112 G N 1.023 109.823 108.800 -0.000 0.000 2.445 112 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.212 112 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.212 112 G C -2.712 172.188 174.900 -0.000 0.000 1.217 112 G CA -0.609 44.491 45.100 0.000 0.000 1.002 112 G HN 0.036 nan 8.290 nan 0.000 0.574 113 P HA 0.374 nan 4.420 nan 0.000 0.274 113 P C -0.481 176.819 177.300 -0.000 0.000 1.237 113 P CA -0.329 62.771 63.100 -0.000 0.000 0.793 113 P CB 0.515 32.215 31.700 0.000 0.000 0.977 114 R N 1.579 122.079 120.500 -0.000 0.000 2.345 114 R HA 0.101 4.441 4.340 -0.000 0.000 0.331 114 R C 0.133 176.433 176.300 0.000 0.000 1.067 114 R CA -0.064 56.036 56.100 -0.000 0.000 0.962 114 R CB -0.148 30.151 30.300 -0.000 0.000 0.987 114 R HN 0.303 nan 8.270 nan 0.000 0.451 115 K N 2.300 122.700 120.400 0.000 0.000 2.307 115 K HA 0.081 4.401 4.320 -0.000 0.000 0.240 115 K C -0.115 176.485 176.600 0.000 0.000 1.214 115 K CA -0.030 56.258 56.287 0.000 0.000 1.149 115 K CB 0.546 33.046 32.500 0.000 0.000 1.668 115 K HN 0.399 nan 8.250 nan 0.000 0.314 116 T N 0.282 114.836 114.554 0.000 0.000 2.856 116 T HA 0.155 4.505 4.350 -0.000 0.000 0.329 116 T C 0.897 175.597 174.700 0.001 0.000 1.094 116 T CA -0.223 61.877 62.100 0.000 0.000 1.112 116 T CB 0.524 69.392 68.868 0.000 0.000 1.009 116 T HN 0.314 nan 8.240 nan 0.000 0.550 117 V N -1.843 118.071 119.914 0.001 0.000 4.821 117 V HA 0.980 5.100 4.120 -0.000 0.000 0.304 117 V C -0.982 175.112 176.094 0.001 0.000 1.525 117 V CA -0.772 61.529 62.300 0.001 0.000 0.847 117 V CB 1.256 33.079 31.823 0.001 0.000 1.269 117 V HN 1.004 nan 8.190 nan 0.000 0.454 118 A N 0.517 123.337 122.820 0.001 0.000 2.815 118 A HA 0.856 5.176 4.320 -0.000 0.000 0.318 118 A C 0.221 177.806 177.584 0.001 0.000 1.186 118 A CA 0.123 52.161 52.037 0.001 0.000 0.754 118 A CB -0.018 18.983 19.000 0.001 0.000 1.151 118 A HN 1.807 nan 8.150 nan 0.000 0.452 119 G N 0.522 109.323 108.800 0.001 0.000 2.631 119 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 119 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 119 G C 0.335 175.235 174.900 0.001 0.000 1.302 119 G CA -0.487 44.613 45.100 0.001 0.000 1.002 119 G HN 0.799 nan 8.290 nan 0.000 0.519 120 K N -0.332 120.069 120.400 0.001 0.000 2.440 120 K HA -0.019 4.301 4.320 -0.000 0.000 0.275 120 K C 0.777 177.378 176.600 0.000 0.000 1.082 120 K CA 0.831 57.119 56.287 0.001 0.000 1.135 120 K CB 0.165 32.665 32.500 0.001 0.000 0.864 120 K HN 0.413 nan 8.250 nan 0.000 0.479 121 K N 3.220 123.620 120.400 0.000 0.000 2.397 121 K HA 0.046 4.366 4.320 -0.000 0.000 0.202 121 K C -0.108 176.493 176.600 0.000 0.000 1.022 121 K CA -0.085 56.202 56.287 0.000 0.000 1.141 121 K CB 0.384 32.885 32.500 0.000 0.000 0.857 121 K HN 0.219 nan 8.250 nan 0.000 0.514 122 K N 1.719 122.120 120.400 0.000 0.000 3.122 122 K HA 0.391 4.711 4.320 -0.000 0.000 0.193 122 K C -1.606 174.994 176.600 0.000 0.000 1.141 122 K CA -0.421 55.866 56.287 0.000 0.000 0.975 122 K CB 0.822 33.322 32.500 0.000 0.000 1.173 122 K HN 0.128 nan 8.250 nan 0.000 0.546 123 A N 1.006 123.826 122.820 0.000 0.000 2.592 123 A HA 0.398 4.718 4.320 -0.000 0.000 0.300 123 A C -2.929 174.655 177.584 0.000 0.000 0.994 123 A CA -1.153 50.885 52.037 0.000 0.000 0.707 123 A CB 0.184 19.184 19.000 0.000 0.000 1.273 123 A HN 0.225 nan 8.150 nan 0.000 0.413 124 P HA 0.380 nan 4.420 nan 0.000 0.274 124 P C 0.649 177.949 177.300 -0.000 0.000 1.291 124 P CA -0.346 62.754 63.100 -0.000 0.000 0.815 124 P CB 0.718 32.418 31.700 -0.000 0.000 0.897 125 R N 2.494 122.994 120.500 0.000 0.000 2.280 125 R HA -0.009 4.331 4.340 -0.000 0.000 0.207 125 R C 0.433 176.733 176.300 -0.000 0.000 1.043 125 R CA 0.452 56.552 56.100 0.000 0.000 1.006 125 R CB -0.885 29.415 30.300 0.000 0.000 0.885 125 R HN 0.239 nan 8.270 nan 0.000 0.467 126 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 -0.000 0.000 0.838 126 K CB 0.000 32.500 32.500 -0.000 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543