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 2wh3_1_M DATA FIRST_RESID 2 DATA SEQUENCE ARIAGVEIPR NKRVDVALTY IYGIGKARAK EALEKTGINP ATRVKDLTEA DATA SEQUENCE EVVRLREYVE NTWKLEGELR AEVAANIKRL MDIGCYRGLR HRRGLPVRGQ DATA SEQUENCE RTRTNARTRK GPRKTVAGKK K 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 0.000 177.608 177.584 0.041 0.000 1.274 2 A CA 0.000 52.057 52.037 0.033 0.000 0.836 2 A CB 0.000 19.017 19.000 0.029 0.000 0.831 3 R N -0.082 120.441 120.500 0.038 0.000 2.553 3 R HA 0.885 5.225 4.340 -0.000 0.000 0.263 3 R C -0.201 176.126 176.300 0.046 0.000 1.066 3 R CA -0.363 55.763 56.100 0.043 0.000 1.135 3 R CB 0.673 30.995 30.300 0.036 0.000 1.148 3 R HN 0.642 nan 8.270 nan 0.000 0.558 4 I N -1.330 119.272 120.570 0.053 0.000 2.910 4 I HA 0.204 4.374 4.170 -0.000 0.000 0.283 4 I C 0.090 176.243 176.117 0.060 0.000 0.952 4 I CA -0.362 60.971 61.300 0.056 0.000 2.062 4 I CB -0.176 37.866 38.000 0.070 0.000 1.798 4 I HN 0.745 nan 8.210 nan 0.000 0.410 5 A N 1.146 124.011 122.820 0.075 0.000 2.332 5 A HA 0.517 4.837 4.320 -0.000 0.000 0.258 5 A C 1.257 178.879 177.584 0.064 0.000 1.087 5 A CA 0.609 52.693 52.037 0.079 0.000 0.802 5 A CB -0.321 18.741 19.000 0.103 0.000 1.042 5 A HN 0.718 nan 8.150 nan 0.000 0.489 6 G N -0.130 108.705 108.800 0.059 0.000 3.181 6 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.292 6 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.292 6 G C 0.741 175.662 174.900 0.036 0.000 0.965 6 G CA 2.016 47.142 45.100 0.044 0.000 0.846 6 G HN 1.628 nan 8.290 nan 0.000 1.096 7 V N 0.692 120.627 119.914 0.034 0.000 3.172 7 V HA 0.324 4.444 4.120 -0.000 0.000 0.343 7 V C 0.030 176.145 176.094 0.034 0.000 1.429 7 V CA 0.109 62.426 62.300 0.028 0.000 1.149 7 V CB 0.840 32.673 31.823 0.017 0.000 1.106 7 V HN 0.495 nan 8.190 nan 0.000 0.526 8 E N 1.051 121.281 120.200 0.049 0.000 2.366 8 E HA 0.625 4.975 4.350 -0.000 0.000 0.266 8 E C -0.841 175.800 176.600 0.069 0.000 1.051 8 E CA 0.083 56.521 56.400 0.062 0.000 0.884 8 E CB 1.390 31.142 29.700 0.087 0.000 1.006 8 E HN 0.258 nan 8.360 nan 0.000 0.417 9 I N 3.326 123.943 120.570 0.078 0.000 2.598 9 I HA 0.188 4.358 4.170 -0.000 0.000 0.277 9 I C -2.474 173.709 176.117 0.109 0.000 1.179 9 I CA -1.342 60.005 61.300 0.079 0.000 1.081 9 I CB 1.578 39.611 38.000 0.055 0.000 1.272 9 I HN 0.371 nan 8.210 nan 0.000 0.471 10 P HA 0.666 nan 4.420 nan 0.000 0.294 10 P C -0.905 176.454 177.300 0.099 0.000 1.294 10 P CA -0.643 62.567 63.100 0.184 0.000 0.827 10 P CB 1.705 33.506 31.700 0.170 0.000 0.992 11 R N 1.274 121.832 120.500 0.096 0.000 2.817 11 R HA 0.357 4.697 4.340 -0.000 0.000 0.268 11 R C 0.201 176.530 176.300 0.048 0.000 1.027 11 R CA -0.878 55.257 56.100 0.058 0.000 0.928 11 R CB 1.039 31.369 30.300 0.050 0.000 1.228 11 R HN 0.380 nan 8.270 nan 0.000 0.469 12 N N -0.136 118.583 118.700 0.032 0.000 2.765 12 N HA -0.212 4.528 4.740 -0.000 0.000 0.248 12 N C -0.605 174.916 175.510 0.019 0.000 1.063 12 N CA 1.590 54.655 53.050 0.025 0.000 0.862 12 N CB -0.603 37.902 38.487 0.029 0.000 1.145 12 N HN 0.503 nan 8.380 nan 0.000 0.581 13 K N 0.239 120.646 120.400 0.012 0.000 2.296 13 K HA 0.458 4.778 4.320 -0.000 0.000 0.243 13 K C 0.208 176.797 176.600 -0.019 0.000 1.082 13 K CA -0.743 55.541 56.287 -0.005 0.000 0.929 13 K CB 1.274 33.762 32.500 -0.020 0.000 1.353 13 K HN -0.074 nan 8.250 nan 0.000 0.536 14 R N 1.444 121.923 120.500 -0.035 0.000 2.308 14 R HA 0.055 4.395 4.340 -0.000 0.000 0.305 14 R C 1.414 177.685 176.300 -0.048 0.000 1.053 14 R CA -0.120 55.960 56.100 -0.034 0.000 0.957 14 R CB 0.859 31.140 30.300 -0.031 0.000 1.022 14 R HN 0.498 nan 8.270 nan 0.000 0.461 15 V N 0.160 120.057 119.914 -0.029 0.000 2.380 15 V HA -0.315 3.805 4.120 -0.000 0.000 0.251 15 V C 1.779 177.854 176.094 -0.033 0.000 1.063 15 V CA 2.247 64.532 62.300 -0.025 0.000 1.055 15 V CB -0.627 31.194 31.823 -0.004 0.000 0.657 15 V HN 0.809 nan 8.190 nan 0.000 0.455 16 D N 1.146 121.527 120.400 -0.031 0.000 2.117 16 D HA -0.152 4.488 4.640 -0.000 0.000 0.197 16 D C 1.904 178.168 176.300 -0.060 0.000 0.987 16 D CA 1.989 55.972 54.000 -0.028 0.000 0.829 16 D CB -0.764 40.025 40.800 -0.019 0.000 0.961 16 D HN 0.466 nan 8.370 nan 0.000 0.460 17 V N 0.471 120.325 119.914 -0.100 0.000 3.354 17 V HA 0.181 4.301 4.120 -0.000 0.000 0.258 17 V C 2.613 178.513 176.094 -0.323 0.000 1.159 17 V CA 0.807 63.007 62.300 -0.167 0.000 1.125 17 V CB -0.154 31.579 31.823 -0.150 0.000 0.774 17 V HN 0.350 nan 8.190 nan 0.000 0.464 18 A N 0.367 123.022 122.820 -0.276 0.000 1.898 18 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 18 A C 2.097 179.543 177.584 -0.230 0.000 1.181 18 A CA 1.260 53.087 52.037 -0.351 0.000 0.620 18 A CB -0.445 18.466 19.000 -0.148 0.000 0.819 18 A HN 0.354 nan 8.150 nan 0.000 0.442 19 L N 0.412 121.578 121.223 -0.096 0.000 2.129 19 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 19 L C 2.594 179.465 176.870 0.002 0.000 1.087 19 L CA 2.393 57.230 54.840 -0.005 0.000 0.757 19 L CB -2.052 40.028 42.059 0.034 0.000 0.896 19 L HN 0.416 nan 8.230 nan 0.000 0.434 20 T N -1.311 113.202 114.554 -0.068 0.000 2.685 20 T HA -0.270 4.080 4.350 -0.000 0.000 0.268 20 T C 1.174 175.975 174.700 0.167 0.000 1.034 20 T CA 1.007 63.107 62.100 0.000 0.000 1.149 20 T CB -0.531 68.309 68.868 -0.046 0.000 0.860 20 T HN 0.341 nan 8.240 nan 0.000 0.449 21 Y N 1.667 121.984 120.300 0.029 0.000 3.168 21 Y HA 0.293 4.843 4.550 -0.000 0.000 0.373 21 Y C 0.229 176.159 175.900 0.050 0.000 1.073 21 Y CA -0.574 57.548 58.100 0.037 0.000 2.070 21 Y CB -1.028 37.451 38.460 0.032 0.000 2.252 21 Y HN 0.208 nan 8.280 nan 0.000 0.404 22 I N -0.334 120.358 120.570 0.204 0.000 2.680 22 I HA 0.061 4.231 4.170 -0.000 0.000 0.291 22 I C -0.978 175.231 176.117 0.153 0.000 1.244 22 I CA -1.085 60.309 61.300 0.158 0.000 1.042 22 I CB 2.209 40.282 38.000 0.122 0.000 1.277 22 I HN 0.038 nan 8.210 nan 0.000 0.423 23 Y N 4.938 125.252 120.300 0.024 0.000 2.537 23 Y HA 0.400 4.950 4.550 -0.000 0.000 0.339 23 Y C 1.216 177.102 175.900 -0.024 0.000 1.066 23 Y CA 1.610 59.710 58.100 -0.001 0.000 1.357 23 Y CB 0.680 39.139 38.460 -0.002 0.000 1.175 23 Y HN 0.851 nan 8.280 nan 0.000 0.525 24 G N 4.683 113.240 108.800 -0.406 0.000 2.218 24 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.216 24 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.216 24 G C -0.693 173.989 174.900 -0.363 0.000 0.994 24 G CA -0.104 44.758 45.100 -0.398 0.000 0.637 24 G HN 0.510 nan 8.290 nan 0.000 0.505 25 I N 1.861 122.297 120.570 -0.224 0.000 2.389 25 I HA 0.714 4.884 4.170 -0.000 0.000 0.288 25 I C 0.732 176.771 176.117 -0.130 0.000 0.999 25 I CA -0.292 60.887 61.300 -0.201 0.000 1.129 25 I CB 1.537 39.503 38.000 -0.057 0.000 1.288 25 I HN 0.304 nan 8.210 nan 0.000 0.444 26 G N 3.522 112.226 108.800 -0.161 0.000 2.788 26 G HA2 0.422 4.382 3.960 -0.000 0.000 0.293 26 G HA3 0.422 4.382 3.960 -0.000 0.000 0.293 26 G C 0.423 175.277 174.900 -0.077 0.000 1.305 26 G CA -0.471 44.569 45.100 -0.099 0.000 1.005 26 G HN 0.414 nan 8.290 nan 0.000 0.496 27 K N -0.207 120.163 120.400 -0.050 0.000 2.113 27 K HA -0.098 4.222 4.320 -0.000 0.000 0.208 27 K C 2.516 179.098 176.600 -0.030 0.000 1.047 27 K CA 2.426 58.692 56.287 -0.034 0.000 0.928 27 K CB -0.620 31.865 32.500 -0.025 0.000 0.716 27 K HN 0.486 nan 8.250 nan 0.000 0.446 28 A N 0.751 123.541 122.820 -0.049 0.000 1.828 28 A HA -0.154 4.166 4.320 -0.000 0.000 0.215 28 A C 2.045 179.606 177.584 -0.038 0.000 1.203 28 A CA 1.853 53.865 52.037 -0.043 0.000 0.614 28 A CB -0.657 18.303 19.000 -0.067 0.000 0.844 28 A HN 0.370 nan 8.150 nan 0.000 0.445 29 R N -0.287 120.134 120.500 -0.131 0.000 2.377 29 R HA 0.009 4.349 4.340 -0.000 0.000 0.207 29 R C 1.951 178.277 176.300 0.043 0.000 1.075 29 R CA 0.479 56.470 56.100 -0.182 0.000 1.035 29 R CB -0.382 29.507 30.300 -0.685 0.000 0.857 29 R HN 0.582 nan 8.270 nan 0.000 0.475 30 A N 1.456 124.293 122.820 0.029 0.000 1.849 30 A HA -0.080 4.240 4.320 -0.000 0.000 0.214 30 A C 1.594 179.237 177.584 0.099 0.000 1.269 30 A CA 0.755 52.832 52.037 0.066 0.000 0.605 30 A CB -0.153 18.855 19.000 0.012 0.000 0.937 30 A HN 0.123 nan 8.150 nan 0.000 0.461 31 K N 0.075 120.512 120.400 0.061 0.000 2.585 31 K HA -0.094 4.226 4.320 -0.000 0.000 0.194 31 K C 1.675 178.328 176.600 0.089 0.000 1.037 31 K CA 0.778 57.099 56.287 0.058 0.000 0.964 31 K CB 0.070 32.589 32.500 0.032 0.000 0.787 31 K HN 0.466 nan 8.250 nan 0.000 0.488 32 E N 0.995 121.285 120.200 0.150 0.000 2.033 32 E HA -0.065 4.285 4.350 -0.000 0.000 0.189 32 E C 1.539 178.294 176.600 0.258 0.000 0.979 32 E CA 0.920 57.453 56.400 0.221 0.000 0.802 32 E CB 0.089 29.989 29.700 0.332 0.000 0.763 32 E HN 0.242 nan 8.360 nan 0.000 0.449 33 A N 0.565 123.604 122.820 0.364 0.000 2.238 33 A HA 0.097 4.417 4.320 -0.000 0.000 0.208 33 A C 2.009 179.658 177.584 0.108 0.000 1.177 33 A CA 0.093 52.340 52.037 0.350 0.000 0.804 33 A CB -0.240 19.086 19.000 0.543 0.000 0.823 33 A HN 0.216 nan 8.150 nan 0.000 0.482 34 L N -0.786 120.482 121.223 0.076 0.000 2.477 34 L HA -0.029 4.311 4.340 -0.000 0.000 0.220 34 L C 2.429 179.284 176.870 -0.026 0.000 1.106 34 L CA 1.162 56.015 54.840 0.022 0.000 0.851 34 L CB -0.101 41.976 42.059 0.031 0.000 0.994 34 L HN 0.703 nan 8.230 nan 0.000 0.462 35 E N -0.376 119.799 120.200 -0.041 0.000 2.102 35 E HA -0.094 4.255 4.350 -0.000 0.000 0.190 35 E C 1.857 178.374 176.600 -0.138 0.000 0.971 35 E CA 0.206 56.566 56.400 -0.065 0.000 0.821 35 E CB 0.038 29.715 29.700 -0.039 0.000 0.777 35 E HN 0.048 nan 8.360 nan 0.000 0.460 36 K N 0.820 121.069 120.400 -0.253 0.000 2.148 36 K HA -0.042 4.278 4.320 -0.000 0.000 0.204 36 K C 2.342 178.701 176.600 -0.403 0.000 1.050 36 K CA 1.845 57.866 56.287 -0.443 0.000 0.942 36 K CB -0.452 31.469 32.500 -0.966 0.000 0.724 36 K HN 0.475 nan 8.250 nan 0.000 0.446 37 T N -2.437 111.926 114.554 -0.318 0.000 3.081 37 T HA 0.135 4.485 4.350 -0.000 0.000 0.255 37 T C 1.182 175.821 174.700 -0.103 0.000 1.113 37 T CA 0.542 62.537 62.100 -0.175 0.000 1.082 37 T CB -0.109 68.713 68.868 -0.077 0.000 0.939 37 T HN 0.290 nan 8.240 nan 0.000 0.506 38 G N 1.569 110.308 108.800 -0.101 0.000 2.314 38 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.292 38 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.292 38 G C -0.165 174.712 174.900 -0.039 0.000 1.059 38 G CA 0.237 45.299 45.100 -0.064 0.000 0.982 38 G HN 0.698 nan 8.290 nan 0.000 0.505 39 I N -0.411 120.142 120.570 -0.029 0.000 2.509 39 I HA 0.261 4.431 4.170 -0.000 0.000 0.293 39 I C 0.236 176.347 176.117 -0.010 0.000 1.020 39 I CA -1.221 60.070 61.300 -0.015 0.000 1.088 39 I CB 1.872 39.868 38.000 -0.006 0.000 1.267 39 I HN 0.160 nan 8.210 nan 0.000 0.430 40 N N 6.791 125.486 118.700 -0.009 0.000 2.513 40 N HA 0.189 4.929 4.740 -0.000 0.000 0.268 40 N C -1.987 173.520 175.510 -0.004 0.000 1.180 40 N CA -1.139 51.907 53.050 -0.007 0.000 0.948 40 N CB 1.253 39.736 38.487 -0.007 0.000 1.083 40 N HN 0.224 nan 8.380 nan 0.000 0.455 41 P HA -0.134 nan 4.420 nan 0.000 0.213 41 P C 0.777 178.072 177.300 -0.009 0.000 1.170 41 P CA 1.918 65.015 63.100 -0.006 0.000 0.898 41 P CB -0.073 31.623 31.700 -0.006 0.000 0.787 42 A N -0.486 122.329 122.820 -0.008 0.000 1.940 42 A HA -0.205 4.115 4.320 -0.000 0.000 0.221 42 A C 1.215 178.795 177.584 -0.007 0.000 1.190 42 A CA 2.184 54.216 52.037 -0.008 0.000 0.647 42 A CB -2.326 16.671 19.000 -0.006 0.000 0.821 42 A HN 0.411 nan 8.150 nan 0.000 0.457 43 T N -0.018 114.533 114.554 -0.005 0.000 2.866 43 T HA 0.262 4.612 4.350 -0.000 0.000 0.293 43 T C 0.248 174.946 174.700 -0.004 0.000 1.005 43 T CA -0.644 61.454 62.100 -0.003 0.000 1.162 43 T CB 0.182 69.048 68.868 -0.002 0.000 0.968 43 T HN 0.326 nan 8.240 nan 0.000 0.530 44 R N 2.908 123.406 120.500 -0.002 0.000 2.679 44 R HA 0.109 4.449 4.340 -0.000 0.000 0.268 44 R C 1.410 177.711 176.300 0.002 0.000 1.044 44 R CA -0.488 55.612 56.100 -0.001 0.000 1.105 44 R CB 0.147 30.449 30.300 0.003 0.000 0.989 44 R HN 0.639 nan 8.270 nan 0.000 0.447 45 V N 2.975 122.891 119.914 0.003 0.000 3.141 45 V HA -0.200 3.920 4.120 -0.000 0.000 0.265 45 V C 2.040 178.142 176.094 0.013 0.000 1.126 45 V CA 1.751 64.057 62.300 0.009 0.000 1.141 45 V CB -0.743 31.087 31.823 0.012 0.000 0.743 45 V HN 0.713 nan 8.190 nan 0.000 0.492 46 K N 1.913 122.320 120.400 0.012 0.000 2.288 46 K HA -0.056 4.264 4.320 -0.000 0.000 0.201 46 K C -0.365 176.241 176.600 0.011 0.000 1.048 46 K CA 1.293 57.588 56.287 0.013 0.000 0.956 46 K CB -0.099 32.409 32.500 0.013 0.000 0.746 46 K HN 0.617 nan 8.250 nan 0.000 0.461 47 D N 1.520 121.925 120.400 0.009 0.000 2.328 47 D HA 0.288 4.928 4.640 -0.000 0.000 0.243 47 D C -0.911 175.393 176.300 0.006 0.000 1.324 47 D CA -0.602 53.402 54.000 0.007 0.000 0.966 47 D CB 0.821 41.624 40.800 0.006 0.000 1.324 47 D HN 0.299 nan 8.370 nan 0.000 0.549 48 L N -1.564 119.663 121.223 0.007 0.000 2.543 48 L HA 0.691 5.031 4.340 -0.000 0.000 0.265 48 L C -0.452 176.422 176.870 0.006 0.000 0.945 48 L CA -1.071 53.773 54.840 0.006 0.000 0.869 48 L CB 1.807 43.870 42.059 0.007 0.000 1.294 48 L HN -0.002 nan 8.230 nan 0.000 0.405 49 T N 1.675 116.231 114.554 0.004 0.000 2.626 49 T HA -0.105 4.245 4.350 -0.000 0.000 0.232 49 T C 1.311 176.014 174.700 0.006 0.000 1.014 49 T CA 0.578 62.680 62.100 0.004 0.000 1.159 49 T CB 0.331 69.200 68.868 0.001 0.000 1.026 49 T HN 0.762 nan 8.240 nan 0.000 0.449 50 E N 1.918 122.121 120.200 0.006 0.000 2.130 50 E HA -0.215 4.135 4.350 -0.000 0.000 0.196 50 E C 2.385 178.990 176.600 0.007 0.000 0.998 50 E CA 1.596 58.001 56.400 0.007 0.000 0.806 50 E CB -0.381 29.322 29.700 0.006 0.000 0.738 50 E HN 0.814 nan 8.360 nan 0.000 0.459 51 A N 1.159 123.982 122.820 0.005 0.000 1.898 51 A HA -0.126 4.194 4.320 -0.000 0.000 0.214 51 A C 2.032 179.619 177.584 0.004 0.000 1.183 51 A CA 0.898 52.937 52.037 0.004 0.000 0.622 51 A CB -0.338 18.663 19.000 0.000 0.000 0.824 51 A HN 0.145 nan 8.150 nan 0.000 0.444 52 E N -0.207 119.995 120.200 0.003 0.000 2.187 52 E HA -0.180 4.170 4.350 -0.000 0.000 0.199 52 E C 1.922 178.528 176.600 0.011 0.000 1.004 52 E CA 1.571 57.973 56.400 0.003 0.000 0.813 52 E CB -0.197 29.504 29.700 0.003 0.000 0.736 52 E HN 0.451 nan 8.360 nan 0.000 0.468 53 V N 0.154 120.077 119.914 0.014 0.000 2.302 53 V HA -0.187 3.933 4.120 -0.000 0.000 0.243 53 V C 2.338 178.446 176.094 0.023 0.000 1.036 53 V CA 1.033 63.346 62.300 0.021 0.000 1.020 53 V CB -0.305 31.529 31.823 0.020 0.000 0.657 53 V HN 0.099 nan 8.190 nan 0.000 0.453 54 V N 0.487 120.411 119.914 0.018 0.000 2.231 54 V HA -0.358 3.762 4.120 -0.000 0.000 0.248 54 V C 2.575 178.682 176.094 0.020 0.000 1.054 54 V CA 2.700 65.010 62.300 0.017 0.000 1.015 54 V CB -0.897 30.933 31.823 0.011 0.000 0.638 54 V HN 0.506 nan 8.190 nan 0.000 0.444 55 R N -0.445 120.065 120.500 0.016 0.000 2.113 55 R HA -0.222 4.118 4.340 -0.000 0.000 0.244 55 R C 2.376 178.696 176.300 0.033 0.000 1.142 55 R CA 2.069 58.178 56.100 0.015 0.000 0.953 55 R CB -0.449 29.852 30.300 0.001 0.000 0.860 55 R HN 0.427 nan 8.270 nan 0.000 0.438 56 L N 1.280 122.525 121.223 0.037 0.000 2.046 56 L HA -0.201 4.139 4.340 -0.000 0.000 0.208 56 L C 2.434 179.352 176.870 0.080 0.000 1.077 56 L CA 1.983 56.861 54.840 0.063 0.000 0.747 56 L CB -0.972 41.119 42.059 0.053 0.000 0.896 56 L HN 0.277 nan 8.230 nan 0.000 0.432 57 R N -0.390 120.143 120.500 0.055 0.000 2.073 57 R HA -0.165 4.175 4.340 -0.000 0.000 0.234 57 R C 2.059 178.378 176.300 0.031 0.000 1.134 57 R CA 1.393 57.521 56.100 0.046 0.000 0.952 57 R CB 0.021 30.342 30.300 0.035 0.000 0.850 57 R HN 0.377 nan 8.270 nan 0.000 0.433 58 E N 0.223 120.443 120.200 0.033 0.000 2.035 58 E HA -0.289 4.061 4.350 -0.000 0.000 0.204 58 E C 1.767 178.376 176.600 0.016 0.000 1.025 58 E CA 1.683 58.097 56.400 0.023 0.000 0.835 58 E CB -1.107 28.612 29.700 0.031 0.000 0.764 58 E HN 0.409 nan 8.360 nan 0.000 0.457 59 Y N 2.112 122.352 120.300 -0.101 0.000 2.006 59 Y HA -0.284 4.266 4.550 -0.000 0.000 0.266 59 Y C 2.539 178.285 175.900 -0.257 0.000 1.133 59 Y CA 1.632 59.627 58.100 -0.175 0.000 1.098 59 Y CB -0.843 37.522 38.460 -0.158 0.000 0.969 59 Y HN -0.149 nan 8.280 nan 0.000 0.482 60 V N 0.864 120.670 119.914 -0.180 0.000 2.223 60 V HA -0.456 3.664 4.120 -0.000 0.000 0.253 60 V C 2.353 178.308 176.094 -0.232 0.000 1.061 60 V CA 2.604 64.772 62.300 -0.220 0.000 1.035 60 V CB -1.130 30.749 31.823 0.092 0.000 0.653 60 V HN 0.591 nan 8.190 nan 0.000 0.454 61 E N -0.105 120.048 120.200 -0.078 0.000 2.233 61 E HA -0.295 4.055 4.350 -0.000 0.000 0.199 61 E C 1.741 178.281 176.600 -0.100 0.000 1.004 61 E CA 2.145 58.520 56.400 -0.041 0.000 0.819 61 E CB -0.059 29.635 29.700 -0.010 0.000 0.738 61 E HN 0.802 nan 8.360 nan 0.000 0.478 62 N N -1.454 117.124 118.700 -0.204 0.000 2.482 62 N HA 0.014 4.754 4.740 -0.000 0.000 0.179 62 N C 1.433 176.735 175.510 -0.347 0.000 1.039 62 N CA 0.952 53.878 53.050 -0.207 0.000 0.884 62 N CB -0.153 38.241 38.487 -0.156 0.000 1.113 62 N HN -0.045 nan 8.380 nan 0.000 0.440 63 T N 0.721 114.865 114.554 -0.684 0.000 2.564 63 T HA -0.172 4.178 4.350 -0.000 0.000 0.264 63 T C 0.481 174.819 174.700 -0.605 0.000 1.100 63 T CA 2.156 63.667 62.100 -0.981 0.000 1.171 63 T CB -0.292 67.317 68.868 -2.098 0.000 0.863 63 T HN 0.458 nan 8.240 nan 0.000 0.430 64 W N 0.111 121.302 121.300 -0.182 0.000 3.878 64 W HA 0.838 5.498 4.660 0.000 0.000 0.372 64 W C -0.568 175.905 176.519 -0.077 0.000 1.166 64 W CA -1.424 55.854 57.345 -0.111 0.000 0.923 64 W CB -0.028 29.368 29.460 -0.106 0.000 1.827 64 W HN -0.338 nan 8.180 nan 0.000 0.625 65 K N -0.140 120.453 120.400 0.321 0.000 2.118 65 K HA 0.695 5.015 4.320 -0.000 0.000 0.254 65 K C -0.862 175.819 176.600 0.136 0.000 0.961 65 K CA -0.123 56.263 56.287 0.165 0.000 0.876 65 K CB 1.080 33.630 32.500 0.083 0.000 1.077 65 K HN 0.476 nan 8.250 nan 0.000 0.440 66 L N 0.199 121.493 121.223 0.119 0.000 2.834 66 L HA 0.428 4.768 4.340 -0.000 0.000 0.236 66 L C -0.854 176.109 176.870 0.155 0.000 1.457 66 L CA -0.953 53.947 54.840 0.101 0.000 1.512 66 L CB -0.482 41.662 42.059 0.143 0.000 1.761 66 L HN 0.610 nan 8.230 nan 0.000 0.515 67 E N 1.024 121.337 120.200 0.187 0.000 3.379 67 E HA 0.150 4.500 4.350 -0.000 0.000 0.257 67 E C 1.198 177.891 176.600 0.154 0.000 0.882 67 E CA 1.351 57.879 56.400 0.213 0.000 0.962 67 E CB -0.459 29.320 29.700 0.131 0.000 0.900 67 E HN 0.737 nan 8.360 nan 0.000 0.560 68 G N 5.131 114.017 108.800 0.143 0.000 3.327 68 G HA2 -0.501 3.459 3.960 -0.000 0.000 0.227 68 G HA3 -0.501 3.459 3.960 -0.000 0.000 0.227 68 G C 1.215 176.165 174.900 0.083 0.000 1.287 68 G CA 0.654 45.784 45.100 0.050 0.000 0.953 68 G HN 0.622 nan 8.290 nan 0.000 0.549 69 E N 0.481 120.733 120.200 0.087 0.000 2.097 69 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 69 E C 2.672 179.322 176.600 0.084 0.000 1.000 69 E CA 1.656 58.098 56.400 0.071 0.000 0.804 69 E CB -0.279 29.461 29.700 0.066 0.000 0.740 69 E HN 0.683 nan 8.360 nan 0.000 0.454 70 L N 0.351 121.645 121.223 0.118 0.000 2.131 70 L HA -0.064 4.276 4.340 -0.000 0.000 0.206 70 L C 2.702 179.665 176.870 0.156 0.000 1.087 70 L CA 1.087 55.987 54.840 0.101 0.000 0.767 70 L CB -0.112 41.977 42.059 0.048 0.000 0.917 70 L HN -0.019 nan 8.230 nan 0.000 0.441 71 R N -0.044 120.618 120.500 0.270 0.000 2.148 71 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 71 R C 2.071 178.429 176.300 0.096 0.000 1.103 71 R CA 1.231 57.489 56.100 0.262 0.000 0.983 71 R CB -0.230 30.120 30.300 0.082 0.000 0.874 71 R HN 0.499 nan 8.270 nan 0.000 0.451 72 A N 0.345 123.206 122.820 0.068 0.000 1.968 72 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 72 A C 1.968 179.572 177.584 0.033 0.000 1.169 72 A CA 1.351 53.408 52.037 0.034 0.000 0.638 72 A CB -0.358 18.659 19.000 0.028 0.000 0.812 72 A HN 0.546 nan 8.150 nan 0.000 0.446 73 E N -0.267 119.960 120.200 0.045 0.000 2.112 73 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 73 E C 1.854 178.474 176.600 0.033 0.000 0.979 73 E CA 1.006 57.427 56.400 0.035 0.000 0.814 73 E CB -0.021 29.699 29.700 0.035 0.000 0.762 73 E HN 0.315 nan 8.360 nan 0.000 0.460 74 V N 1.480 121.422 119.914 0.048 0.000 2.223 74 V HA -0.298 3.822 4.120 -0.000 0.000 0.244 74 V C 2.495 178.602 176.094 0.021 0.000 1.045 74 V CA 2.037 64.362 62.300 0.043 0.000 1.000 74 V CB -0.947 30.922 31.823 0.077 0.000 0.635 74 V HN 0.437 nan 8.190 nan 0.000 0.445 75 A N -0.109 122.718 122.820 0.013 0.000 1.948 75 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 75 A C 2.410 179.985 177.584 -0.015 0.000 1.177 75 A CA 2.393 54.418 52.037 -0.021 0.000 0.636 75 A CB -0.884 18.101 19.000 -0.024 0.000 0.815 75 A HN 0.645 nan 8.150 nan 0.000 0.449 76 A N 0.549 123.371 122.820 0.002 0.000 1.883 76 A HA -0.256 4.064 4.320 -0.000 0.000 0.217 76 A C 1.936 179.526 177.584 0.011 0.000 1.186 76 A CA 1.902 53.942 52.037 0.006 0.000 0.624 76 A CB -0.715 18.292 19.000 0.013 0.000 0.822 76 A HN 0.592 nan 8.150 nan 0.000 0.444 77 N N 0.309 119.020 118.700 0.018 0.000 2.069 77 N HA -0.151 4.589 4.740 -0.000 0.000 0.191 77 N C 1.640 177.174 175.510 0.039 0.000 1.031 77 N CA 1.787 54.855 53.050 0.030 0.000 0.852 77 N CB -0.592 37.918 38.487 0.037 0.000 1.018 77 N HN 0.595 nan 8.380 nan 0.000 0.423 78 I N 1.383 121.968 120.570 0.025 0.000 2.335 78 I HA -0.255 3.915 4.170 -0.000 0.000 0.251 78 I C 2.104 178.235 176.117 0.023 0.000 1.129 78 I CA 1.142 62.456 61.300 0.022 0.000 1.402 78 I CB -0.127 37.795 38.000 -0.130 0.000 1.069 78 I HN 0.139 nan 8.210 nan 0.000 0.424 79 K N 0.484 120.887 120.400 0.004 0.000 2.001 79 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 79 K C 2.251 178.864 176.600 0.021 0.000 1.048 79 K CA 1.116 57.407 56.287 0.006 0.000 0.932 79 K CB -0.318 32.182 32.500 0.000 0.000 0.715 79 K HN 0.197 nan 8.250 nan 0.000 0.437 80 R N 1.564 122.078 120.500 0.023 0.000 2.119 80 R HA -0.157 4.183 4.340 -0.000 0.000 0.246 80 R C 2.065 178.385 176.300 0.034 0.000 1.146 80 R CA 1.427 57.542 56.100 0.026 0.000 0.962 80 R CB -0.448 29.868 30.300 0.026 0.000 0.863 80 R HN 0.146 nan 8.270 nan 0.000 0.442 81 L N 1.501 122.754 121.223 0.050 0.000 2.642 81 L HA -0.151 4.189 4.340 -0.000 0.000 0.236 81 L C 2.517 179.416 176.870 0.049 0.000 1.169 81 L CA 0.430 55.306 54.840 0.059 0.000 0.851 81 L CB -0.330 41.789 42.059 0.100 0.000 0.968 81 L HN 0.462 nan 8.230 nan 0.000 0.453 82 M N 0.050 119.674 119.600 0.041 0.000 2.334 82 M HA -0.050 4.430 4.480 -0.000 0.000 0.266 82 M C 1.221 177.535 176.300 0.022 0.000 1.082 82 M CA 1.326 56.644 55.300 0.029 0.000 1.141 82 M CB -0.760 31.854 32.600 0.022 0.000 1.380 82 M HN 0.307 nan 8.290 nan 0.000 0.440 83 D N 2.453 122.866 120.400 0.022 0.000 3.718 83 D HA -0.325 4.315 4.640 -0.000 0.000 0.435 83 D C 1.416 177.725 176.300 0.016 0.000 0.616 83 D CA 2.434 56.445 54.000 0.018 0.000 0.977 83 D CB -1.186 39.627 40.800 0.020 0.000 0.308 83 D HN 0.418 nan 8.370 nan 0.000 0.222 84 I N 0.408 120.989 120.570 0.017 0.000 3.251 84 I HA 0.210 4.380 4.170 -0.000 0.000 0.277 84 I C 1.677 177.805 176.117 0.018 0.000 1.268 84 I CA 1.349 62.659 61.300 0.016 0.000 1.449 84 I CB -1.251 36.759 38.000 0.016 0.000 1.083 84 I HN 0.793 nan 8.210 nan 0.000 0.464 85 G N 2.330 111.142 108.800 0.021 0.000 3.035 85 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.214 85 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.214 85 G C 0.141 175.059 174.900 0.031 0.000 1.063 85 G CA -0.332 44.781 45.100 0.021 0.000 1.109 85 G HN 0.426 nan 8.290 nan 0.000 0.563 86 C N 0.463 119.785 119.300 0.036 0.000 2.601 86 C HA 0.613 5.073 4.460 -0.000 0.000 0.409 86 C C 1.852 176.887 174.990 0.075 0.000 1.293 86 C CA -0.283 58.771 59.018 0.061 0.000 2.101 86 C CB -0.038 27.736 27.740 0.055 0.000 2.639 86 C HN 0.996 nan 8.230 nan 0.000 0.592 87 Y N 2.391 122.681 120.300 -0.017 0.000 2.096 87 Y HA -0.281 4.269 4.550 -0.000 0.000 0.278 87 Y C 2.806 178.678 175.900 -0.047 0.000 1.192 87 Y CA 2.613 60.698 58.100 -0.026 0.000 1.143 87 Y CB -0.363 38.082 38.460 -0.024 0.000 0.963 87 Y HN 0.833 nan 8.280 nan 0.000 0.505 88 R N 0.235 120.820 120.500 0.142 0.000 2.127 88 R HA -0.133 4.207 4.340 -0.000 0.000 0.238 88 R C 2.355 178.553 176.300 -0.170 0.000 1.134 88 R CA 1.325 57.411 56.100 -0.022 0.000 0.975 88 R CB -0.837 29.500 30.300 0.061 0.000 0.865 88 R HN 0.589 nan 8.270 nan 0.000 0.447 89 G N 1.406 110.160 108.800 -0.077 0.000 2.402 89 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.216 89 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.216 89 G C 1.096 175.955 174.900 -0.068 0.000 1.162 89 G CA 0.514 45.592 45.100 -0.038 0.000 0.777 89 G HN 0.149 nan 8.290 nan 0.000 0.539 90 L N -1.996 119.150 121.223 -0.130 0.000 2.636 90 L HA 0.244 4.584 4.340 -0.000 0.000 0.163 90 L C 1.978 178.712 176.870 -0.227 0.000 1.052 90 L CA -0.549 54.208 54.840 -0.138 0.000 1.170 90 L CB -0.170 41.789 42.059 -0.166 0.000 1.864 90 L HN 0.096 nan 8.230 nan 0.000 0.472 91 R N -1.134 119.218 120.500 -0.247 0.000 4.070 91 R HA -0.290 4.050 4.340 -0.000 0.000 0.439 91 R C 1.466 177.707 176.300 -0.097 0.000 0.831 91 R CA 2.315 58.264 56.100 -0.251 0.000 1.684 91 R CB -1.991 28.053 30.300 -0.427 0.000 2.331 91 R HN 0.782 nan 8.270 nan 0.000 0.477 92 H N -0.670 118.340 119.070 -0.099 0.000 2.516 92 H HA 0.179 4.735 4.556 -0.000 0.000 0.284 92 H C 1.858 177.155 175.328 -0.051 0.000 0.999 92 H CA 0.441 56.452 56.048 -0.061 0.000 1.303 92 H CB 0.360 30.093 29.762 -0.048 0.000 1.452 92 H HN -0.019 nan 8.280 nan 0.000 0.530 93 R N 0.599 121.145 120.500 0.076 0.000 2.062 93 R HA -0.031 4.309 4.340 -0.000 0.000 0.231 93 R C 1.919 178.222 176.300 0.006 0.000 1.136 93 R CA 0.941 57.055 56.100 0.024 0.000 0.948 93 R CB -0.201 30.100 30.300 0.002 0.000 0.845 93 R HN -0.002 nan 8.270 nan 0.000 0.430 94 R N -0.372 120.120 120.500 -0.012 0.000 2.323 94 R HA 0.152 4.492 4.340 -0.000 0.000 0.198 94 R C 0.632 176.928 176.300 -0.006 0.000 0.988 94 R CA 0.760 56.849 56.100 -0.017 0.000 1.041 94 R CB -0.388 29.889 30.300 -0.039 0.000 0.926 94 R HN 0.493 nan 8.270 nan 0.000 0.476 95 G N -0.091 108.717 108.800 0.015 0.000 2.179 95 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.257 95 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.257 95 G C 0.038 174.951 174.900 0.021 0.000 1.010 95 G CA 0.497 45.614 45.100 0.028 0.000 0.736 95 G HN 0.252 nan 8.290 nan 0.000 0.513 96 L N -0.465 120.757 121.223 -0.001 0.000 2.440 96 L HA 0.513 4.853 4.340 -0.000 0.000 0.262 96 L C -1.848 175.011 176.870 -0.018 0.000 1.072 96 L CA -2.617 52.215 54.840 -0.014 0.000 0.798 96 L CB 0.894 42.932 42.059 -0.035 0.000 1.307 96 L HN -0.165 nan 8.230 nan 0.000 0.475 97 P HA 0.007 nan 4.420 nan 0.000 0.268 97 P C -0.307 176.956 177.300 -0.061 0.000 1.205 97 P CA 0.016 63.107 63.100 -0.015 0.000 0.771 97 P CB 0.616 32.318 31.700 0.003 0.000 0.858 98 V N 3.766 123.631 119.914 -0.082 0.000 2.940 98 V HA 0.276 4.396 4.120 -0.000 0.000 0.366 98 V C 0.707 176.778 176.094 -0.038 0.000 1.353 98 V CA 0.185 62.402 62.300 -0.138 0.000 1.232 98 V CB -0.863 30.746 31.823 -0.356 0.000 1.278 98 V HN 0.517 nan 8.190 nan 0.000 0.546 99 R N 1.207 121.710 120.500 0.005 0.000 2.638 99 R HA 0.393 4.733 4.340 -0.000 0.000 0.269 99 R C 0.730 177.050 176.300 0.033 0.000 1.393 99 R CA -0.110 56.003 56.100 0.022 0.000 1.531 99 R CB 1.389 31.697 30.300 0.015 0.000 1.327 99 R HN 0.464 nan 8.270 nan 0.000 0.709 100 G N 2.505 111.340 108.800 0.057 0.000 2.256 100 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 100 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 100 G C -0.342 174.578 174.900 0.033 0.000 0.485 100 G CA 0.426 45.556 45.100 0.050 0.000 1.003 100 G HN 0.452 nan 8.290 nan 0.000 0.360 101 Q N 0.436 120.258 119.800 0.037 0.000 2.377 101 Q HA 0.393 4.733 4.340 -0.000 0.000 0.279 101 Q C 0.219 176.234 176.000 0.026 0.000 1.049 101 Q CA -1.221 54.597 55.803 0.025 0.000 0.825 101 Q CB 2.028 30.778 28.738 0.020 0.000 1.401 101 Q HN 0.797 nan 8.270 nan 0.000 0.404 102 R N -0.041 120.470 120.500 0.019 0.000 2.370 102 R HA 0.163 4.503 4.340 -0.000 0.000 0.309 102 R C 0.441 176.751 176.300 0.016 0.000 1.059 102 R CA 0.356 56.466 56.100 0.017 0.000 0.981 102 R CB 0.087 30.394 30.300 0.012 0.000 0.972 102 R HN 0.763 nan 8.270 nan 0.000 0.437 103 T N 0.168 114.733 114.554 0.018 0.000 3.067 103 T HA -0.047 4.303 4.350 -0.000 0.000 0.257 103 T C 1.764 176.471 174.700 0.011 0.000 1.105 103 T CA 0.193 62.302 62.100 0.015 0.000 1.104 103 T CB -0.060 68.817 68.868 0.016 0.000 0.925 103 T HN 0.710 nan 8.240 nan 0.000 0.498 104 R N 2.285 122.792 120.500 0.012 0.000 2.119 104 R HA -0.100 4.240 4.340 -0.000 0.000 0.246 104 R C 1.023 177.328 176.300 0.007 0.000 1.146 104 R CA 1.902 58.007 56.100 0.009 0.000 0.962 104 R CB -0.489 29.816 30.300 0.009 0.000 0.863 104 R HN 0.662 nan 8.270 nan 0.000 0.442 105 T N -3.132 111.426 114.554 0.007 0.000 2.807 105 T HA 0.326 4.676 4.350 -0.000 0.000 0.277 105 T C 0.098 174.802 174.700 0.006 0.000 1.006 105 T CA -0.658 61.446 62.100 0.006 0.000 1.006 105 T CB 1.048 69.919 68.868 0.005 0.000 1.274 105 T HN 0.352 nan 8.240 nan 0.000 0.569 106 N N 0.958 119.661 118.700 0.006 0.000 1.089 106 N HA -0.386 4.354 4.740 -0.000 0.000 0.121 106 N C 1.346 176.860 175.510 0.006 0.000 0.641 106 N CA 2.278 55.331 53.050 0.006 0.000 0.840 106 N CB -1.650 36.841 38.487 0.006 0.000 1.229 106 N HN 2.094 nan 8.380 nan 0.000 0.623 107 A N -1.404 121.421 122.820 0.007 0.000 2.861 107 A HA -0.292 4.028 4.320 -0.000 0.000 0.261 107 A C 1.421 179.009 177.584 0.007 0.000 1.351 107 A CA 2.257 54.299 52.037 0.008 0.000 0.904 107 A CB -1.520 17.485 19.000 0.008 0.000 1.076 107 A HN 0.576 nan 8.150 nan 0.000 0.729 108 R N -0.456 120.048 120.500 0.006 0.000 2.152 108 R HA -0.035 4.305 4.340 -0.000 0.000 0.232 108 R C 2.189 178.492 176.300 0.006 0.000 1.117 108 R CA 1.983 58.086 56.100 0.005 0.000 0.981 108 R CB -1.049 29.254 30.300 0.004 0.000 0.870 108 R HN 0.692 nan 8.270 nan 0.000 0.451 109 T N 0.165 114.724 114.554 0.008 0.000 2.737 109 T HA -0.136 4.214 4.350 -0.000 0.000 0.269 109 T C 1.182 175.888 174.700 0.010 0.000 1.040 109 T CA 1.375 63.480 62.100 0.009 0.000 1.142 109 T CB -0.096 68.779 68.868 0.011 0.000 0.861 109 T HN 0.235 nan 8.240 nan 0.000 0.456 110 R N 0.838 121.345 120.500 0.012 0.000 2.694 110 R HA 0.268 4.608 4.340 -0.000 0.000 0.334 110 R C -0.565 175.741 176.300 0.009 0.000 1.143 110 R CA 0.036 56.144 56.100 0.014 0.000 1.073 110 R CB 0.401 30.713 30.300 0.021 0.000 1.366 110 R HN 0.288 nan 8.270 nan 0.000 0.577 111 K N -0.473 119.931 120.400 0.005 0.000 2.525 111 K HA 0.276 4.596 4.320 -0.000 0.000 0.254 111 K C -0.315 176.286 176.600 0.001 0.000 0.934 111 K CA -0.900 55.389 56.287 0.003 0.000 0.802 111 K CB 2.283 34.785 32.500 0.003 0.000 1.295 111 K HN 0.065 nan 8.250 nan 0.000 0.433 112 G N 3.076 111.876 108.800 -0.001 0.000 2.321 112 G HA2 0.040 4.000 3.960 -0.000 0.000 0.237 112 G HA3 0.040 4.000 3.960 -0.000 0.000 0.237 112 G C -1.643 173.257 174.900 -0.001 0.000 1.282 112 G CA -0.523 44.576 45.100 -0.002 0.000 0.886 112 G HN 0.353 nan 8.290 nan 0.000 0.528 113 P HA -0.243 nan 4.420 nan 0.000 0.245 113 P C 0.451 177.751 177.300 0.000 0.000 0.778 113 P CA 1.473 64.573 63.100 -0.001 0.000 1.113 113 P CB 0.065 31.764 31.700 -0.001 0.000 0.760 114 R N -1.813 118.687 120.500 -0.000 0.000 2.510 114 R HA 0.271 4.611 4.340 -0.000 0.000 0.287 114 R C -0.827 175.472 176.300 -0.000 0.000 1.084 114 R CA -0.771 55.329 56.100 0.000 0.000 0.934 114 R CB 1.507 31.808 30.300 0.001 0.000 1.201 114 R HN -0.092 nan 8.270 nan 0.000 0.431 115 K N 1.941 122.341 120.400 -0.000 0.000 2.333 115 K HA 0.126 4.446 4.320 -0.000 0.000 0.241 115 K C 0.794 177.394 176.600 -0.000 0.000 1.193 115 K CA 0.021 56.308 56.287 -0.001 0.000 1.142 115 K CB 0.244 32.744 32.500 -0.001 0.000 1.731 115 K HN 0.517 nan 8.250 nan 0.000 0.344 116 T N -0.131 114.423 114.554 -0.000 0.000 2.360 116 T HA -0.294 4.056 4.350 -0.000 0.000 0.226 116 T C 0.525 175.225 174.700 0.000 0.000 1.465 116 T CA 1.707 63.807 62.100 0.000 0.000 1.117 116 T CB -0.473 68.395 68.868 -0.000 0.000 0.844 116 T HN 0.369 nan 8.240 nan 0.000 0.424 117 V N -0.743 119.171 119.914 0.000 0.000 3.564 117 V HA 0.102 4.222 4.120 -0.000 0.000 0.510 117 V C -0.325 175.770 176.094 0.000 0.000 0.682 117 V CA -0.425 61.875 62.300 0.000 0.000 2.063 117 V CB -1.094 30.729 31.823 0.001 0.000 2.486 117 V HN 1.133 nan 8.190 nan 0.000 0.510 118 A N 1.404 124.224 122.820 0.000 0.000 2.343 118 A HA 1.005 5.325 4.320 -0.000 0.000 0.316 118 A C 0.193 177.777 177.584 0.001 0.000 1.104 118 A CA 0.327 52.364 52.037 0.001 0.000 0.768 118 A CB 1.820 20.820 19.000 0.000 0.000 1.213 118 A HN 2.381 nan 8.150 nan 0.000 0.456 119 G N 0.578 109.379 108.800 0.001 0.000 3.105 119 G HA2 0.552 4.512 3.960 -0.000 0.000 0.277 119 G HA3 0.552 4.512 3.960 -0.000 0.000 0.277 119 G C -0.457 174.443 174.900 0.001 0.000 1.375 119 G CA -0.864 44.237 45.100 0.001 0.000 0.962 119 G HN 0.782 nan 8.290 nan 0.000 0.541 120 K N -0.228 120.172 120.400 0.001 0.000 2.323 120 K HA 0.144 4.464 4.320 -0.000 0.000 0.259 120 K C 0.197 176.797 176.600 0.001 0.000 0.993 120 K CA 0.774 57.062 56.287 0.001 0.000 0.866 120 K CB 0.229 32.730 32.500 0.001 0.000 0.997 120 K HN 0.367 nan 8.250 nan 0.000 0.524 121 K N 0.106 120.506 120.400 0.001 0.000 2.246 121 K HA 0.717 5.037 4.320 -0.000 0.000 0.239 121 K C -0.611 175.989 176.600 0.001 0.000 1.089 121 K CA -0.948 55.339 56.287 0.001 0.000 0.892 121 K CB 1.696 34.197 32.500 0.001 0.000 1.334 121 K HN 0.546 nan 8.250 nan 0.000 0.507 122 K N 0.000 120.400 120.400 0.001 0.000 2.780 122 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 122 K CA 0.000 nan 56.287 nan 0.000 0.838 122 K CB 0.000 nan 32.500 nan 0.000 1.064 122 K HN 0.000 nan 8.250 nan 0.000 0.543