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 2dx7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKTIGILGGM GPLATAELFR RIVIKTPAKR DQEHPKVIIF NNPQIPDRTA DATA SEQUENCE YILGKGEDPR PQLIWTAKRL EECGADFIIM PANTAHAFVE DIRKAIKIPI DATA SEQUENCE ISMIEETAKK VKELGFKKAG LLATTGTIVS GVYEKEFSKY GVEIMTPTED DATA SEQUENCE EQKDVMRGIY EGVKAGNLKL GRELLLKTAK ILEERGAECI IAGCTEVSVV DATA SEQUENCE LKQDDLKVPL IDPMDVIAEV AVKVALEK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.340 176.300 0.067 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.633 32.600 0.054 0.000 1.302 2 K N 0.617 121.080 120.400 0.106 0.000 2.118 2 K HA 0.638 4.957 4.320 -0.001 0.000 0.254 2 K C -0.782 175.873 176.600 0.093 0.000 0.961 2 K CA -0.649 55.719 56.287 0.134 0.000 0.876 2 K CB 1.833 34.486 32.500 0.256 0.000 1.077 2 K HN 0.518 nan 8.250 nan 0.000 0.440 3 T N 2.746 117.309 114.554 0.016 0.000 2.749 3 T HA 0.288 4.638 4.350 -0.001 0.000 0.295 3 T C 0.350 174.879 174.700 -0.285 0.000 0.936 3 T CA -0.418 61.632 62.100 -0.083 0.000 1.060 3 T CB 0.068 68.888 68.868 -0.081 0.000 0.904 3 T HN 0.301 nan 8.240 nan 0.000 0.500 4 I N 3.006 123.374 120.570 -0.337 0.000 2.416 4 I HA 0.384 4.554 4.170 -0.001 0.000 0.288 4 I C 1.097 176.935 176.117 -0.466 0.000 1.051 4 I CA -0.285 60.625 61.300 -0.650 0.000 1.375 4 I CB 0.783 38.597 38.000 -0.309 0.000 1.407 4 I HN 0.626 nan 8.210 nan 0.000 0.516 5 G N 7.470 115.949 108.800 -0.535 0.000 2.368 5 G HA2 0.688 4.647 3.960 -0.001 0.000 0.320 5 G HA3 0.688 4.647 3.960 -0.001 0.000 0.320 5 G C -0.623 174.160 174.900 -0.194 0.000 1.158 5 G CA -0.462 44.467 45.100 -0.285 0.000 0.912 5 G HN 0.522 nan 8.290 nan 0.000 0.456 6 I N 2.829 123.322 120.570 -0.129 0.000 2.382 6 I HA 0.246 4.416 4.170 -0.001 0.000 0.285 6 I C -0.275 175.839 176.117 -0.006 0.000 1.007 6 I CA -0.576 60.689 61.300 -0.058 0.000 1.142 6 I CB 2.050 40.012 38.000 -0.063 0.000 1.289 6 I HN 0.200 nan 8.210 nan 0.000 0.453 7 L N 7.154 128.382 121.223 0.008 0.000 2.282 7 L HA 0.566 4.906 4.340 -0.001 0.000 0.287 7 L C 0.398 177.296 176.870 0.047 0.000 1.075 7 L CA 0.131 54.985 54.840 0.024 0.000 0.839 7 L CB 0.221 42.271 42.059 -0.016 0.000 1.219 7 L HN 0.766 nan 8.230 nan 0.000 0.434 8 G N 1.382 110.233 108.800 0.085 0.000 3.262 8 G HA2 0.558 4.517 3.960 -0.001 0.000 0.229 8 G HA3 0.558 4.517 3.960 -0.001 0.000 0.229 8 G C 0.411 175.374 174.900 0.105 0.000 1.280 8 G CA -0.145 45.007 45.100 0.087 0.000 0.951 8 G HN 0.793 nan 8.290 nan 0.000 0.589 9 G N -1.241 107.616 108.800 0.096 0.000 2.144 9 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.218 9 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.218 9 G C 0.280 175.228 174.900 0.079 0.000 0.988 9 G CA 0.530 45.687 45.100 0.095 0.000 0.659 9 G HN 0.689 nan 8.290 nan 0.000 0.522 10 M N 1.289 120.937 119.600 0.079 0.000 2.746 10 M HA 0.493 4.973 4.480 -0.001 0.000 0.209 10 M C 0.753 177.105 176.300 0.087 0.000 1.077 10 M CA 0.086 55.434 55.300 0.080 0.000 0.695 10 M CB 1.178 33.827 32.600 0.082 0.000 1.416 10 M HN 0.263 nan 8.290 nan 0.000 0.459 11 G N 0.599 109.447 108.800 0.079 0.000 2.642 11 G HA2 0.558 4.518 3.960 -0.001 0.000 0.291 11 G HA3 0.558 4.518 3.960 -0.001 0.000 0.291 11 G C -2.396 172.546 174.900 0.069 0.000 1.345 11 G CA -1.355 43.788 45.100 0.071 0.000 1.043 11 G HN 0.131 nan 8.290 nan 0.000 0.528 12 P HA -0.118 nan 4.420 nan 0.000 0.214 12 P C 2.155 179.491 177.300 0.060 0.000 1.163 12 P CA 0.554 63.691 63.100 0.061 0.000 0.889 12 P CB 0.125 31.856 31.700 0.053 0.000 0.790 13 L N -0.257 120.997 121.223 0.052 0.000 2.012 13 L HA -0.168 4.171 4.340 -0.001 0.000 0.210 13 L C 2.245 179.149 176.870 0.056 0.000 1.073 13 L CA 2.268 57.137 54.840 0.047 0.000 0.748 13 L CB -1.586 40.493 42.059 0.034 0.000 0.891 13 L HN -0.109 nan 8.230 nan 0.000 0.431 14 A N -1.987 120.869 122.820 0.060 0.000 1.972 14 A HA -0.205 4.114 4.320 -0.001 0.000 0.219 14 A C 2.263 179.897 177.584 0.084 0.000 1.169 14 A CA 2.244 54.323 52.037 0.069 0.000 0.635 14 A CB -1.126 17.918 19.000 0.074 0.000 0.810 14 A HN 0.530 nan 8.150 nan 0.000 0.446 15 T N 0.047 114.653 114.554 0.086 0.000 2.777 15 T HA 0.034 4.384 4.350 -0.001 0.000 0.266 15 T C 2.215 176.988 174.700 0.122 0.000 1.040 15 T CA 1.435 63.592 62.100 0.095 0.000 1.141 15 T CB -0.357 68.560 68.868 0.082 0.000 0.868 15 T HN 0.587 nan 8.240 nan 0.000 0.444 16 A N 1.262 124.151 122.820 0.114 0.000 1.930 16 A HA -0.066 4.253 4.320 -0.001 0.000 0.217 16 A C 2.174 179.834 177.584 0.127 0.000 1.175 16 A CA 1.819 53.941 52.037 0.142 0.000 0.627 16 A CB -0.487 18.571 19.000 0.096 0.000 0.815 16 A HN 0.459 nan 8.150 nan 0.000 0.443 17 E N -0.192 120.062 120.200 0.090 0.000 2.072 17 E HA -0.155 4.195 4.350 -0.001 0.000 0.191 17 E C 1.773 178.426 176.600 0.088 0.000 0.985 17 E CA 1.197 57.637 56.400 0.066 0.000 0.801 17 E CB -0.379 29.352 29.700 0.052 0.000 0.750 17 E HN 0.397 nan 8.360 nan 0.000 0.452 18 L N 0.117 121.412 121.223 0.120 0.000 2.046 18 L HA -0.076 4.264 4.340 -0.001 0.000 0.208 18 L C 2.192 179.182 176.870 0.201 0.000 1.077 18 L CA 1.937 56.860 54.840 0.138 0.000 0.747 18 L CB -0.914 41.227 42.059 0.136 0.000 0.896 18 L HN 0.377 nan 8.230 nan 0.000 0.432 19 F N 0.045 120.012 119.950 0.028 0.000 2.102 19 F HA -0.278 4.241 4.527 -0.014 0.000 0.298 19 F C 2.752 178.561 175.800 0.014 0.000 1.105 19 F CA 1.492 59.502 58.000 0.017 0.000 1.239 19 F CB -0.099 38.903 39.000 0.003 0.000 0.991 19 F HN 0.078 nan 8.300 nan 0.000 0.474 20 R N 0.639 121.084 120.500 -0.091 0.000 2.081 20 R HA -0.168 4.171 4.340 -0.001 0.000 0.235 20 R C 2.367 178.611 176.300 -0.094 0.000 1.131 20 R CA 1.581 57.552 56.100 -0.215 0.000 0.960 20 R CB -0.227 29.998 30.300 -0.125 0.000 0.856 20 R HN 0.290 nan 8.270 nan 0.000 0.436 21 R N 0.031 120.531 120.500 -0.001 0.000 2.096 21 R HA -0.103 4.236 4.340 -0.001 0.000 0.235 21 R C 2.342 178.671 176.300 0.048 0.000 1.127 21 R CA 1.557 57.673 56.100 0.027 0.000 0.968 21 R CB -0.340 29.990 30.300 0.051 0.000 0.861 21 R HN 0.308 nan 8.270 nan 0.000 0.440 22 I N 0.256 120.879 120.570 0.089 0.000 2.226 22 I HA -0.264 3.905 4.170 -0.001 0.000 0.245 22 I C 2.237 178.421 176.117 0.112 0.000 1.100 22 I CA 1.147 62.525 61.300 0.131 0.000 1.374 22 I CB -0.184 37.947 38.000 0.218 0.000 1.057 22 I HN -0.025 nan 8.210 nan 0.000 0.413 23 V N 0.781 120.713 119.914 0.031 0.000 2.295 23 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 23 V C 2.300 178.439 176.094 0.075 0.000 1.049 23 V CA 1.760 64.064 62.300 0.008 0.000 1.024 23 V CB -0.433 31.236 31.823 -0.257 0.000 0.648 23 V HN 0.260 nan 8.190 nan 0.000 0.447 24 I N -0.315 120.262 120.570 0.012 0.000 2.361 24 I HA -0.140 4.030 4.170 -0.001 0.000 0.251 24 I C 2.075 178.220 176.117 0.046 0.000 1.133 24 I CA 1.432 62.748 61.300 0.026 0.000 1.413 24 I CB -0.441 37.558 38.000 -0.001 0.000 1.073 24 I HN 0.159 nan 8.210 nan 0.000 0.424 25 K N -0.001 120.431 120.400 0.054 0.000 2.444 25 K HA 0.196 4.516 4.320 -0.001 0.000 0.193 25 K C 0.221 176.852 176.600 0.052 0.000 1.024 25 K CA 0.244 56.560 56.287 0.049 0.000 1.077 25 K CB -0.468 32.062 32.500 0.051 0.000 0.833 25 K HN 0.198 nan 8.250 nan 0.000 0.517 26 T N 4.549 119.148 114.554 0.075 0.000 2.728 26 T HA 0.194 4.543 4.350 -0.001 0.000 0.296 26 T C -2.471 172.201 174.700 -0.046 0.000 0.940 26 T CA -1.366 60.755 62.100 0.035 0.000 1.013 26 T CB 1.547 70.472 68.868 0.096 0.000 0.912 26 T HN 0.036 nan 8.240 nan 0.000 0.484 27 P HA 0.474 nan 4.420 nan 0.000 0.279 27 P C -1.290 175.917 177.300 -0.154 0.000 1.318 27 P CA -0.357 62.697 63.100 -0.076 0.000 0.819 27 P CB 0.377 32.051 31.700 -0.044 0.000 0.927 28 A N 4.116 126.821 122.820 -0.191 0.000 2.488 28 A HA 0.459 4.778 4.320 -0.001 0.000 0.298 28 A C 0.742 178.270 177.584 -0.093 0.000 1.044 28 A CA -0.718 51.173 52.037 -0.243 0.000 0.693 28 A CB 1.464 20.054 19.000 -0.683 0.000 1.272 28 A HN 0.467 nan 8.150 nan 0.000 0.402 29 K N 0.892 121.260 120.400 -0.054 0.000 2.367 29 K HA 0.246 4.565 4.320 -0.001 0.000 0.194 29 K C 0.436 177.044 176.600 0.014 0.000 1.027 29 K CA 0.211 56.492 56.287 -0.011 0.000 1.075 29 K CB 0.269 32.762 32.500 -0.011 0.000 0.845 29 K HN 0.706 nan 8.250 nan 0.000 0.529 30 R N -0.376 120.138 120.500 0.022 0.000 2.692 30 R HA 0.237 4.577 4.340 -0.001 0.000 0.269 30 R C -0.950 175.423 176.300 0.121 0.000 1.030 30 R CA -0.807 55.327 56.100 0.057 0.000 0.882 30 R CB 0.528 30.848 30.300 0.034 0.000 1.250 30 R HN -0.313 nan 8.270 nan 0.000 0.465 31 D N 1.246 121.726 120.400 0.135 0.000 2.160 31 D HA -0.214 4.425 4.640 -0.001 0.000 0.189 31 D C 1.341 177.751 176.300 0.183 0.000 1.003 31 D CA 2.052 56.159 54.000 0.178 0.000 0.846 31 D CB -0.102 40.747 40.800 0.081 0.000 0.949 31 D HN 0.536 nan 8.370 nan 0.000 0.446 32 Q N 0.398 120.257 119.800 0.098 0.000 2.449 32 Q HA -0.109 4.230 4.340 -0.001 0.000 0.214 32 Q C 1.602 177.637 176.000 0.057 0.000 0.986 32 Q CA 0.799 56.644 55.803 0.071 0.000 0.893 32 Q CB -0.212 28.551 28.738 0.041 0.000 0.940 32 Q HN 0.502 nan 8.270 nan 0.000 0.477 33 E N -0.824 119.396 120.200 0.034 0.000 2.442 33 E HA -0.016 4.333 4.350 -0.001 0.000 0.195 33 E C -0.126 176.429 176.600 -0.076 0.000 1.030 33 E CA -0.050 56.325 56.400 -0.041 0.000 0.869 33 E CB 0.254 29.895 29.700 -0.098 0.000 0.857 33 E HN 0.449 nan 8.360 nan 0.000 0.505 34 H N 1.420 120.509 119.070 0.032 0.000 2.582 34 H HA 0.159 4.718 4.556 0.005 0.000 0.345 34 H C -1.921 173.437 175.328 0.050 0.000 1.104 34 H CA -1.664 54.411 56.048 0.045 0.000 1.390 34 H CB 0.799 30.592 29.762 0.050 0.000 1.461 34 H HN 0.084 nan 8.280 nan 0.000 0.551 35 P HA 0.153 nan 4.420 nan 0.000 0.279 35 P C -0.456 176.908 177.300 0.107 0.000 1.252 35 P CA -0.672 62.499 63.100 0.119 0.000 0.811 35 P CB 1.648 33.416 31.700 0.113 0.000 1.035 36 K N 0.305 120.739 120.400 0.056 0.000 2.355 36 K HA 0.357 4.677 4.320 -0.001 0.000 0.270 36 K C -0.486 176.099 176.600 -0.026 0.000 1.003 36 K CA -0.264 56.033 56.287 0.016 0.000 0.957 36 K CB 0.412 32.905 32.500 -0.010 0.000 0.939 36 K HN 0.212 nan 8.250 nan 0.000 0.482 37 V N 4.751 124.622 119.914 -0.072 0.000 2.569 37 V HA 0.351 4.470 4.120 -0.001 0.000 0.301 37 V C -0.548 175.399 176.094 -0.244 0.000 1.044 37 V CA -0.745 61.450 62.300 -0.174 0.000 0.874 37 V CB 1.554 33.240 31.823 -0.229 0.000 1.002 37 V HN 0.606 nan 8.190 nan 0.000 0.424 38 I N 5.974 126.406 120.570 -0.230 0.000 2.355 38 I HA 0.524 4.694 4.170 -0.001 0.000 0.288 38 I C -0.689 175.302 176.117 -0.209 0.000 0.999 38 I CA -0.321 60.859 61.300 -0.201 0.000 1.163 38 I CB 1.550 39.465 38.000 -0.141 0.000 1.316 38 I HN 0.438 nan 8.210 nan 0.000 0.454 39 I N 6.101 126.529 120.570 -0.236 0.000 2.378 39 I HA 0.319 4.488 4.170 -0.001 0.000 0.291 39 I C -0.947 175.111 176.117 -0.098 0.000 0.992 39 I CA -0.569 60.623 61.300 -0.181 0.000 1.154 39 I CB 1.886 39.722 38.000 -0.272 0.000 1.315 39 I HN 0.394 nan 8.210 nan 0.000 0.448 40 F N 6.774 126.664 119.950 -0.099 0.000 2.359 40 F HA 0.315 4.846 4.527 0.007 0.000 0.369 40 F C 0.176 175.967 175.800 -0.015 0.000 1.084 40 F CA -0.852 57.116 58.000 -0.055 0.000 1.096 40 F CB 0.669 39.630 39.000 -0.066 0.000 1.335 40 F HN 0.427 nan 8.300 nan 0.000 0.457 41 N N 4.559 123.383 118.700 0.206 0.000 2.439 41 N HA 0.021 4.761 4.740 -0.001 0.000 0.243 41 N C -0.989 174.712 175.510 0.319 0.000 1.088 41 N CA 0.146 53.309 53.050 0.190 0.000 0.940 41 N CB 0.261 38.788 38.487 0.068 0.000 1.180 41 N HN 0.507 nan 8.380 nan 0.000 0.505 42 N N 5.155 124.051 118.700 0.326 0.000 2.800 42 N HA 0.337 5.076 4.740 -0.001 0.000 0.240 42 N C -2.190 173.404 175.510 0.140 0.000 1.096 42 N CA -2.151 51.072 53.050 0.288 0.000 0.877 42 N CB 1.435 40.066 38.487 0.240 0.000 1.138 42 N HN 0.367 nan 8.380 nan 0.000 0.509 43 P HA 0.008 nan 4.420 nan 0.000 0.230 43 P C 0.495 177.818 177.300 0.039 0.000 1.158 43 P CA 0.774 63.915 63.100 0.068 0.000 0.769 43 P CB 0.488 32.225 31.700 0.061 0.000 0.807 44 Q N -0.802 119.015 119.800 0.027 0.000 2.444 44 Q HA 0.107 4.446 4.340 -0.001 0.000 0.206 44 Q C 0.532 176.508 176.000 -0.040 0.000 0.948 44 Q CA 0.126 55.919 55.803 -0.017 0.000 0.946 44 Q CB -0.729 27.979 28.738 -0.050 0.000 1.027 44 Q HN 0.321 nan 8.270 nan 0.000 0.513 45 I N 2.558 123.115 120.570 -0.021 0.000 2.598 45 I HA 0.029 4.198 4.170 -0.001 0.000 0.284 45 I C -1.926 174.166 176.117 -0.043 0.000 1.140 45 I CA -1.800 59.473 61.300 -0.045 0.000 1.420 45 I CB 0.479 38.466 38.000 -0.022 0.000 1.387 45 I HN -0.041 nan 8.210 nan 0.000 0.553 46 P HA -0.077 nan 4.420 nan 0.000 0.266 46 P C -0.655 176.635 177.300 -0.017 0.000 1.193 46 P CA -0.095 62.972 63.100 -0.055 0.000 0.770 46 P CB 0.359 31.997 31.700 -0.103 0.000 0.836 47 D N 1.292 121.707 120.400 0.026 0.000 2.487 47 D HA -0.042 4.597 4.640 -0.001 0.000 0.243 47 D C 1.063 177.429 176.300 0.111 0.000 1.154 47 D CA 0.344 54.385 54.000 0.069 0.000 0.876 47 D CB 0.590 41.436 40.800 0.076 0.000 1.161 47 D HN 0.106 nan 8.370 nan 0.000 0.478 48 R N 1.584 122.174 120.500 0.150 0.000 2.057 48 R HA -0.025 4.314 4.340 -0.001 0.000 0.229 48 R C 2.210 178.701 176.300 0.319 0.000 1.136 48 R CA 1.367 57.633 56.100 0.277 0.000 0.952 48 R CB -0.908 29.599 30.300 0.345 0.000 0.848 48 R HN 0.468 nan 8.270 nan 0.000 0.430 49 T N 0.944 115.627 114.554 0.215 0.000 2.684 49 T HA -0.170 4.179 4.350 -0.001 0.000 0.267 49 T C 1.925 176.713 174.700 0.146 0.000 1.036 49 T CA 1.593 63.792 62.100 0.165 0.000 1.148 49 T CB -0.522 68.418 68.868 0.120 0.000 0.863 49 T HN 0.370 nan 8.240 nan 0.000 0.436 50 A N 0.698 123.601 122.820 0.138 0.000 1.917 50 A HA -0.168 4.152 4.320 -0.001 0.000 0.219 50 A C 2.130 179.796 177.584 0.137 0.000 1.182 50 A CA 1.916 54.020 52.037 0.112 0.000 0.633 50 A CB -1.067 17.992 19.000 0.099 0.000 0.819 50 A HN 0.636 nan 8.150 nan 0.000 0.448 51 Y N 0.213 120.560 120.300 0.077 0.000 2.263 51 Y HA -0.068 4.481 4.550 -0.000 0.000 0.292 51 Y C 1.915 177.889 175.900 0.123 0.000 1.130 51 Y CA 1.409 59.558 58.100 0.082 0.000 1.179 51 Y CB -0.175 38.324 38.460 0.065 0.000 0.998 51 Y HN 0.269 nan 8.280 nan 0.000 0.532 52 I N -0.371 120.265 120.570 0.111 0.000 2.252 52 I HA -0.288 3.881 4.170 -0.001 0.000 0.245 52 I C 1.963 178.041 176.117 -0.066 0.000 1.102 52 I CA 1.275 62.582 61.300 0.011 0.000 1.385 52 I CB -0.248 37.823 38.000 0.117 0.000 1.064 52 I HN 0.237 nan 8.210 nan 0.000 0.414 53 L N -0.660 120.551 121.223 -0.020 0.000 2.416 53 L HA 0.208 4.547 4.340 -0.001 0.000 0.216 53 L C 1.452 178.297 176.870 -0.042 0.000 1.098 53 L CA 0.670 55.494 54.840 -0.026 0.000 0.840 53 L CB -0.198 41.862 42.059 0.003 0.000 0.981 53 L HN 0.353 nan 8.230 nan 0.000 0.462 54 G N -0.647 108.125 108.800 -0.047 0.000 3.535 54 G HA2 0.131 4.090 3.960 -0.001 0.000 0.169 54 G HA3 0.131 4.090 3.960 -0.001 0.000 0.169 54 G C 0.123 175.001 174.900 -0.037 0.000 1.241 54 G CA -0.309 44.767 45.100 -0.041 0.000 1.334 54 G HN -0.129 nan 8.290 nan 0.000 0.717 55 K N 0.298 120.699 120.400 0.001 0.000 1.992 55 K HA 0.378 4.698 4.320 -0.001 0.000 0.207 55 K C 1.147 177.790 176.600 0.071 0.000 1.021 55 K CA 0.575 56.877 56.287 0.026 0.000 1.018 55 K CB -1.076 31.441 32.500 0.027 0.000 1.129 55 K HN 1.312 nan 8.250 nan 0.000 0.471 56 G N 2.258 111.111 108.800 0.088 0.000 3.477 56 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.669 56 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.669 56 G C -0.477 174.547 174.900 0.206 0.000 1.333 56 G CA 0.249 45.431 45.100 0.137 0.000 1.233 56 G HN 0.563 nan 8.290 nan 0.000 0.586 57 E N 1.476 121.736 120.200 0.100 0.000 2.390 57 E HA 0.229 4.579 4.350 -0.001 0.000 0.261 57 E C 0.125 176.658 176.600 -0.113 0.000 1.076 57 E CA -0.544 55.874 56.400 0.029 0.000 0.905 57 E CB 0.606 30.285 29.700 -0.035 0.000 0.984 57 E HN 0.447 nan 8.360 nan 0.000 0.427 58 D N 3.816 124.027 120.400 -0.315 0.000 2.434 58 D HA 0.002 4.641 4.640 -0.001 0.000 0.252 58 D C -1.508 174.411 176.300 -0.634 0.000 1.185 58 D CA -1.761 51.697 54.000 -0.903 0.000 0.886 58 D CB 1.289 41.715 40.800 -0.624 0.000 1.148 58 D HN 0.300 nan 8.370 nan 0.000 0.483 59 P HA 0.027 nan 4.420 nan 0.000 0.240 59 P C 1.132 178.145 177.300 -0.478 0.000 1.190 59 P CA 0.167 62.968 63.100 -0.498 0.000 0.781 59 P CB 0.568 32.006 31.700 -0.437 0.000 0.931 60 R N 0.486 120.624 120.500 -0.604 0.000 2.103 60 R HA -0.104 4.235 4.340 -0.001 0.000 0.242 60 R C -0.352 175.820 176.300 -0.212 0.000 1.142 60 R CA 1.991 57.855 56.100 -0.394 0.000 0.960 60 R CB -2.158 27.936 30.300 -0.343 0.000 0.858 60 R HN 0.288 nan 8.270 nan 0.000 0.439 61 P HA -0.174 nan 4.420 nan 0.000 0.215 61 P C 1.251 178.515 177.300 -0.060 0.000 1.157 61 P CA 1.234 64.270 63.100 -0.108 0.000 0.874 61 P CB -0.002 31.623 31.700 -0.124 0.000 0.790 62 Q N -0.865 118.871 119.800 -0.106 0.000 2.079 62 Q HA -0.066 4.274 4.340 -0.001 0.000 0.200 62 Q C 2.306 178.309 176.000 0.005 0.000 0.974 62 Q CA 1.227 56.994 55.803 -0.059 0.000 0.840 62 Q CB -0.991 27.676 28.738 -0.118 0.000 0.898 62 Q HN 0.324 nan 8.270 nan 0.000 0.430 63 L N 0.064 121.247 121.223 -0.067 0.000 2.012 63 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 63 L C 2.406 179.252 176.870 -0.040 0.000 1.073 63 L CA 1.044 55.848 54.840 -0.059 0.000 0.748 63 L CB -0.438 41.565 42.059 -0.093 0.000 0.891 63 L HN 0.178 nan 8.230 nan 0.000 0.431 64 I N -1.670 118.881 120.570 -0.031 0.000 2.252 64 I HA -0.315 3.854 4.170 -0.001 0.000 0.245 64 I C 2.388 178.493 176.117 -0.020 0.000 1.102 64 I CA 1.452 62.737 61.300 -0.025 0.000 1.385 64 I CB -0.367 37.622 38.000 -0.017 0.000 1.064 64 I HN 0.422 nan 8.210 nan 0.000 0.414 65 W N 1.952 123.160 121.300 -0.153 0.000 2.335 65 W HA -0.254 4.405 4.660 -0.002 0.000 0.311 65 W C 2.553 178.923 176.519 -0.248 0.000 1.213 65 W CA 2.383 59.624 57.345 -0.172 0.000 1.274 65 W CB -0.498 28.857 29.460 -0.176 0.000 1.148 65 W HN -0.022 nan 8.180 nan 0.000 0.498 66 T N 0.626 115.092 114.554 -0.147 0.000 2.708 66 T HA -0.196 4.153 4.350 -0.001 0.000 0.266 66 T C 1.978 176.428 174.700 -0.417 0.000 1.037 66 T CA 2.076 63.883 62.100 -0.488 0.000 1.146 66 T CB -1.071 67.637 68.868 -0.266 0.000 0.865 66 T HN 0.267 nan 8.240 nan 0.000 0.435 67 A N 1.891 124.573 122.820 -0.230 0.000 1.902 67 A HA -0.142 4.178 4.320 -0.001 0.000 0.217 67 A C 2.273 179.740 177.584 -0.196 0.000 1.181 67 A CA 1.602 53.541 52.037 -0.164 0.000 0.623 67 A CB -0.475 18.468 19.000 -0.096 0.000 0.818 67 A HN 0.451 nan 8.150 nan 0.000 0.443 68 K N -1.075 119.180 120.400 -0.240 0.000 2.147 68 K HA -0.105 4.215 4.320 -0.001 0.000 0.205 68 K C 2.308 178.727 176.600 -0.302 0.000 1.049 68 K CA 0.997 57.142 56.287 -0.237 0.000 0.936 68 K CB -0.137 32.225 32.500 -0.230 0.000 0.722 68 K HN 0.179 nan 8.250 nan 0.000 0.446 69 R N 1.067 121.278 120.500 -0.481 0.000 2.066 69 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 69 R C 2.310 178.491 176.300 -0.197 0.000 1.131 69 R CA 1.078 56.920 56.100 -0.431 0.000 0.955 69 R CB -0.868 29.017 30.300 -0.692 0.000 0.851 69 R HN 0.225 nan 8.270 nan 0.000 0.432 70 L N 0.611 121.736 121.223 -0.165 0.000 2.043 70 L HA -0.217 4.122 4.340 -0.001 0.000 0.212 70 L C 2.570 179.384 176.870 -0.094 0.000 1.075 70 L CA 1.674 56.464 54.840 -0.084 0.000 0.752 70 L CB -0.447 41.562 42.059 -0.082 0.000 0.891 70 L HN 0.319 nan 8.230 nan 0.000 0.432 71 E N 0.264 120.400 120.200 -0.107 0.000 2.051 71 E HA -0.297 4.053 4.350 -0.001 0.000 0.192 71 E C 2.120 178.674 176.600 -0.077 0.000 0.991 71 E CA 1.475 57.825 56.400 -0.082 0.000 0.799 71 E CB -0.038 29.616 29.700 -0.077 0.000 0.748 71 E HN 0.447 nan 8.360 nan 0.000 0.449 72 E N -0.193 119.949 120.200 -0.096 0.000 2.110 72 E HA -0.195 4.155 4.350 -0.001 0.000 0.193 72 E C 1.905 178.466 176.600 -0.064 0.000 0.988 72 E CA 1.454 57.806 56.400 -0.081 0.000 0.804 72 E CB -0.064 29.575 29.700 -0.102 0.000 0.745 72 E HN 0.431 nan 8.360 nan 0.000 0.458 73 C N -0.573 118.688 119.300 -0.066 0.000 2.456 73 C HA 0.222 4.682 4.460 -0.001 0.000 0.279 73 C C 1.767 176.724 174.990 -0.054 0.000 1.427 73 C CA 0.501 59.486 59.018 -0.054 0.000 1.778 73 C CB -0.634 27.077 27.740 -0.048 0.000 1.842 73 C HN 0.747 nan 8.230 nan 0.000 0.531 74 G N -0.603 108.163 108.800 -0.056 0.000 2.273 74 G HA2 0.145 4.104 3.960 -0.001 0.000 0.162 74 G HA3 0.145 4.104 3.960 -0.001 0.000 0.162 74 G C 0.131 174.994 174.900 -0.062 0.000 1.006 74 G CA -0.018 45.051 45.100 -0.051 0.000 0.704 74 G HN 0.793 nan 8.290 nan 0.000 0.487 75 A N 0.488 123.257 122.820 -0.083 0.000 2.511 75 A HA 0.502 4.821 4.320 -0.001 0.000 0.242 75 A C 1.083 178.622 177.584 -0.075 0.000 1.069 75 A CA 1.019 52.985 52.037 -0.119 0.000 0.763 75 A CB 0.290 19.201 19.000 -0.148 0.000 1.001 75 A HN 0.165 nan 8.150 nan 0.000 0.498 76 D N 0.205 120.561 120.400 -0.073 0.000 2.301 76 D HA 0.201 4.841 4.640 -0.001 0.000 0.206 76 D C -0.016 176.391 176.300 0.179 0.000 0.979 76 D CA 1.397 55.434 54.000 0.061 0.000 0.874 76 D CB 0.136 41.018 40.800 0.136 0.000 0.968 76 D HN 0.597 nan 8.370 nan 0.000 0.510 77 F N -0.957 118.992 119.950 -0.002 0.000 2.713 77 F HA 0.547 5.075 4.527 0.002 0.000 0.311 77 F C -1.780 174.021 175.800 0.002 0.000 1.141 77 F CA -1.352 56.649 58.000 0.002 0.000 0.939 77 F CB 0.992 39.997 39.000 0.010 0.000 1.325 77 F HN -0.389 nan 8.300 nan 0.000 0.453 78 I N 3.194 123.876 120.570 0.185 0.000 2.608 78 I HA 0.608 4.778 4.170 -0.001 0.000 0.295 78 I C -0.709 175.517 176.117 0.182 0.000 1.049 78 I CA -1.131 60.203 61.300 0.056 0.000 1.063 78 I CB 2.221 40.232 38.000 0.019 0.000 1.248 78 I HN 0.770 nan 8.210 nan 0.000 0.424 79 I N 2.489 123.128 120.570 0.116 0.000 2.785 79 I HA 0.689 4.858 4.170 -0.001 0.000 0.302 79 I C -1.093 175.086 176.117 0.104 0.000 1.069 79 I CA -0.867 60.534 61.300 0.169 0.000 1.045 79 I CB 2.376 40.499 38.000 0.206 0.000 1.236 79 I HN 0.627 nan 8.210 nan 0.000 0.429 80 M N 6.669 126.350 119.600 0.134 0.000 2.067 80 M HA 0.452 4.931 4.480 -0.001 0.000 0.286 80 M C -2.627 173.781 176.300 0.181 0.000 0.922 80 M CA -1.660 53.688 55.300 0.080 0.000 0.937 80 M CB 2.420 34.958 32.600 -0.103 0.000 1.550 80 M HN 0.385 nan 8.290 nan 0.000 0.433 81 P HA 0.279 nan 4.420 nan 0.000 0.226 81 P C -1.244 176.147 177.300 0.153 0.000 1.783 81 P CA 0.189 63.381 63.100 0.153 0.000 0.980 81 P CB -0.281 31.491 31.700 0.120 0.000 1.967 82 A N 1.819 124.761 122.820 0.203 0.000 2.540 82 A HA 0.415 4.734 4.320 -0.001 0.000 0.297 82 A C 0.598 178.355 177.584 0.288 0.000 1.056 82 A CA -0.666 51.485 52.037 0.190 0.000 0.700 82 A CB 0.852 19.934 19.000 0.136 0.000 1.280 82 A HN 0.031 nan 8.150 nan 0.000 0.398 83 N N 0.795 119.638 118.700 0.239 0.000 2.081 83 N HA -0.121 4.619 4.740 -0.001 0.000 0.191 83 N C 2.032 177.677 175.510 0.224 0.000 1.053 83 N CA 2.491 55.683 53.050 0.236 0.000 0.846 83 N CB -0.600 38.044 38.487 0.261 0.000 1.032 83 N HN 0.913 nan 8.380 nan 0.000 0.431 84 T N -0.579 114.085 114.554 0.184 0.000 2.897 84 T HA 0.017 4.367 4.350 -0.001 0.000 0.271 84 T C 1.900 176.699 174.700 0.164 0.000 1.084 84 T CA 1.162 63.350 62.100 0.147 0.000 1.123 84 T CB -0.313 68.648 68.868 0.155 0.000 0.865 84 T HN 0.220 nan 8.240 nan 0.000 0.496 85 A N 1.168 124.109 122.820 0.202 0.000 2.019 85 A HA -0.073 4.247 4.320 -0.001 0.000 0.219 85 A C 1.934 179.584 177.584 0.110 0.000 1.164 85 A CA 1.436 53.605 52.037 0.219 0.000 0.644 85 A CB -1.023 18.029 19.000 0.086 0.000 0.805 85 A HN 0.721 nan 8.150 nan 0.000 0.449 86 H N -0.655 118.447 119.070 0.053 0.000 2.561 86 H HA 0.203 4.758 4.556 -0.001 0.000 0.278 86 H C 2.117 177.383 175.328 -0.103 0.000 1.014 86 H CA 0.741 56.785 56.048 -0.006 0.000 1.211 86 H CB -0.003 29.731 29.762 -0.047 0.000 1.365 86 H HN 0.535 nan 8.280 nan 0.000 0.594 87 A N -0.013 122.694 122.820 -0.189 0.000 2.121 87 A HA -0.065 4.254 4.320 -0.001 0.000 0.218 87 A C 0.785 177.987 177.584 -0.638 0.000 1.154 87 A CA 0.831 52.571 52.037 -0.495 0.000 0.679 87 A CB -0.377 18.143 19.000 -0.799 0.000 0.795 87 A HN 0.364 nan 8.150 nan 0.000 0.458 88 F N -2.077 117.903 119.950 0.050 0.000 2.735 88 F HA 0.245 4.771 4.527 -0.001 0.000 0.304 88 F C 1.497 177.301 175.800 0.005 0.000 1.119 88 F CA -0.218 57.799 58.000 0.029 0.000 1.280 88 F CB 0.051 39.058 39.000 0.011 0.000 0.994 88 F HN 0.011 nan 8.300 nan 0.000 0.520 89 V N 0.353 120.329 119.914 0.103 0.000 2.392 89 V HA -0.209 3.910 4.120 -0.001 0.000 0.249 89 V C 2.284 178.424 176.094 0.078 0.000 1.059 89 V CA 2.190 64.534 62.300 0.075 0.000 1.051 89 V CB 0.030 31.910 31.823 0.094 0.000 0.658 89 V HN 0.249 nan 8.190 nan 0.000 0.455 90 E N -0.001 120.246 120.200 0.079 0.000 2.106 90 E HA -0.159 4.190 4.350 -0.001 0.000 0.192 90 E C 2.007 178.649 176.600 0.071 0.000 0.984 90 E CA 1.468 57.908 56.400 0.067 0.000 0.806 90 E CB -0.441 29.294 29.700 0.059 0.000 0.750 90 E HN 0.716 nan 8.360 nan 0.000 0.458 91 D N 0.401 120.860 120.400 0.100 0.000 2.144 91 D HA -0.105 4.535 4.640 -0.001 0.000 0.199 91 D C 2.140 178.473 176.300 0.054 0.000 0.984 91 D CA 0.709 54.761 54.000 0.087 0.000 0.834 91 D CB -0.018 40.859 40.800 0.128 0.000 0.955 91 D HN 0.250 nan 8.370 nan 0.000 0.465 92 I N 0.809 121.413 120.570 0.057 0.000 2.233 92 I HA -0.184 3.986 4.170 -0.001 0.000 0.243 92 I C 2.582 178.711 176.117 0.019 0.000 1.093 92 I CA 0.756 62.071 61.300 0.025 0.000 1.380 92 I CB -0.184 37.827 38.000 0.018 0.000 1.067 92 I HN -0.167 nan 8.210 nan 0.000 0.413 93 R N 1.158 121.676 120.500 0.032 0.000 2.091 93 R HA -0.176 4.163 4.340 -0.001 0.000 0.238 93 R C 2.260 178.574 176.300 0.022 0.000 1.136 93 R CA 1.417 57.534 56.100 0.029 0.000 0.959 93 R CB -0.249 30.074 30.300 0.038 0.000 0.856 93 R HN 0.338 nan 8.270 nan 0.000 0.437 94 K N -0.144 120.270 120.400 0.025 0.000 2.209 94 K HA -0.062 4.257 4.320 -0.001 0.000 0.204 94 K C 1.827 178.433 176.600 0.011 0.000 1.048 94 K CA 1.247 57.546 56.287 0.019 0.000 0.940 94 K CB 0.048 32.563 32.500 0.025 0.000 0.729 94 K HN 0.163 nan 8.250 nan 0.000 0.451 95 A N 1.245 124.068 122.820 0.006 0.000 2.218 95 A HA 0.134 4.453 4.320 -0.001 0.000 0.209 95 A C 1.055 178.631 177.584 -0.013 0.000 1.168 95 A CA 0.025 52.060 52.037 -0.004 0.000 0.804 95 A CB -0.345 18.650 19.000 -0.008 0.000 0.834 95 A HN 0.361 nan 8.150 nan 0.000 0.482 96 I N -6.181 114.383 120.570 -0.010 0.000 3.206 96 I HA 0.532 4.701 4.170 -0.001 0.000 0.313 96 I C 0.329 176.443 176.117 -0.004 0.000 1.103 96 I CA -0.997 60.294 61.300 -0.015 0.000 0.985 96 I CB 1.839 39.826 38.000 -0.022 0.000 1.240 96 I HN -0.183 nan 8.210 nan 0.000 0.464 97 K N 1.493 121.889 120.400 -0.006 0.000 2.308 97 K HA 0.336 4.655 4.320 -0.001 0.000 0.197 97 K C 0.589 177.197 176.600 0.014 0.000 1.049 97 K CA 0.305 56.594 56.287 0.003 0.000 0.991 97 K CB 0.222 32.721 32.500 -0.001 0.000 0.836 97 K HN 0.629 nan 8.250 nan 0.000 0.500 98 I N 0.720 121.300 120.570 0.017 0.000 2.764 98 I HA 0.287 4.457 4.170 -0.001 0.000 0.294 98 I C -2.393 173.758 176.117 0.056 0.000 1.045 98 I CA -2.461 58.864 61.300 0.041 0.000 1.340 98 I CB 0.421 38.446 38.000 0.043 0.000 1.436 98 I HN -0.181 nan 8.210 nan 0.000 0.567 99 P HA 0.377 nan 4.420 nan 0.000 0.276 99 P C -0.900 176.474 177.300 0.124 0.000 1.244 99 P CA -0.193 62.958 63.100 0.084 0.000 0.801 99 P CB 1.555 33.294 31.700 0.065 0.000 1.006 100 I N 2.383 123.014 120.570 0.101 0.000 2.382 100 I HA 0.348 4.518 4.170 -0.001 0.000 0.286 100 I C 0.367 176.558 176.117 0.123 0.000 1.002 100 I CA -0.853 60.519 61.300 0.120 0.000 1.135 100 I CB 1.355 39.402 38.000 0.079 0.000 1.288 100 I HN 0.123 nan 8.210 nan 0.000 0.448 101 I N 5.072 125.738 120.570 0.161 0.000 2.301 101 I HA 0.108 4.277 4.170 -0.001 0.000 0.292 101 I C 0.755 176.964 176.117 0.154 0.000 1.046 101 I CA 0.021 61.386 61.300 0.109 0.000 1.282 101 I CB 1.261 39.294 38.000 0.056 0.000 1.409 101 I HN 0.539 nan 8.210 nan 0.000 0.484 102 S N 6.476 122.256 115.700 0.133 0.000 2.528 102 S HA 0.125 4.594 4.470 -0.001 0.000 0.277 102 S C 1.067 175.658 174.600 -0.014 0.000 1.297 102 S CA -0.541 57.757 58.200 0.163 0.000 1.052 102 S CB 0.736 64.012 63.200 0.126 0.000 0.917 102 S HN 0.746 nan 8.310 nan 0.000 0.492 103 M N 5.931 125.465 119.600 -0.109 0.000 2.229 103 M HA -0.043 4.437 4.480 -0.001 0.000 0.264 103 M C 0.903 177.049 176.300 -0.257 0.000 1.063 103 M CA 1.548 56.756 55.300 -0.154 0.000 1.114 103 M CB -0.103 32.438 32.600 -0.100 0.000 1.387 103 M HN 0.723 nan 8.290 nan 0.000 0.420 104 I N 0.420 120.694 120.570 -0.493 0.000 2.286 104 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 104 I C 2.292 178.286 176.117 -0.204 0.000 1.104 104 I CA 1.568 62.636 61.300 -0.386 0.000 1.397 104 I CB -1.753 35.926 38.000 -0.535 0.000 1.072 104 I HN 0.492 nan 8.210 nan 0.000 0.417 105 E N 1.190 121.271 120.200 -0.198 0.000 2.072 105 E HA -0.218 4.131 4.350 -0.001 0.000 0.191 105 E C 1.993 178.388 176.600 -0.340 0.000 0.985 105 E CA 1.156 57.423 56.400 -0.220 0.000 0.801 105 E CB 0.149 29.809 29.700 -0.067 0.000 0.750 105 E HN 0.283 nan 8.360 nan 0.000 0.452 106 E N -0.000 120.074 120.200 -0.210 0.000 2.153 106 E HA -0.132 4.218 4.350 -0.001 0.000 0.194 106 E C 2.129 178.598 176.600 -0.219 0.000 0.988 106 E CA 1.470 57.756 56.400 -0.190 0.000 0.811 106 E CB -0.299 29.343 29.700 -0.096 0.000 0.746 106 E HN 0.328 nan 8.360 nan 0.000 0.466 107 T N 0.946 115.392 114.554 -0.179 0.000 2.812 107 T HA -0.026 4.323 4.350 -0.001 0.000 0.264 107 T C 1.958 176.429 174.700 -0.381 0.000 1.042 107 T CA 1.219 63.250 62.100 -0.115 0.000 1.140 107 T CB -0.130 68.816 68.868 0.129 0.000 0.870 107 T HN 0.251 nan 8.240 nan 0.000 0.445 108 A N 1.803 124.198 122.820 -0.709 0.000 1.902 108 A HA -0.117 4.202 4.320 -0.001 0.000 0.217 108 A C 2.234 179.262 177.584 -0.926 0.000 1.181 108 A CA 1.862 53.140 52.037 -1.264 0.000 0.623 108 A CB -0.528 17.774 19.000 -1.163 0.000 0.818 108 A HN 0.456 nan 8.150 nan 0.000 0.443 109 K N -0.081 119.773 120.400 -0.911 0.000 2.057 109 K HA -0.195 4.124 4.320 -0.001 0.000 0.207 109 K C 2.201 178.618 176.600 -0.304 0.000 1.049 109 K CA 1.797 57.727 56.287 -0.596 0.000 0.931 109 K CB -0.198 32.049 32.500 -0.422 0.000 0.714 109 K HN 0.462 nan 8.250 nan 0.000 0.440 110 K N 0.448 120.688 120.400 -0.268 0.000 2.026 110 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 110 K C 1.910 178.409 176.600 -0.168 0.000 1.048 110 K CA 1.509 57.695 56.287 -0.168 0.000 0.929 110 K CB -0.033 32.402 32.500 -0.109 0.000 0.713 110 K HN 0.009 nan 8.250 nan 0.000 0.439 111 V N 2.015 121.824 119.914 -0.175 0.000 2.332 111 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 111 V C 2.518 178.537 176.094 -0.126 0.000 1.055 111 V CA 2.178 64.433 62.300 -0.075 0.000 1.038 111 V CB -0.527 31.273 31.823 -0.038 0.000 0.651 111 V HN 0.453 nan 8.190 nan 0.000 0.450 112 K N 0.192 120.501 120.400 -0.151 0.000 2.026 112 K HA -0.215 4.105 4.320 -0.001 0.000 0.208 112 K C 2.076 178.609 176.600 -0.113 0.000 1.048 112 K CA 1.880 58.122 56.287 -0.076 0.000 0.929 112 K CB -0.187 32.321 32.500 0.012 0.000 0.713 112 K HN 0.569 nan 8.250 nan 0.000 0.439 113 E N 0.618 120.739 120.200 -0.132 0.000 2.204 113 E HA -0.164 4.185 4.350 -0.001 0.000 0.195 113 E C 1.880 178.351 176.600 -0.215 0.000 0.990 113 E CA 0.761 57.080 56.400 -0.134 0.000 0.821 113 E CB -0.041 29.593 29.700 -0.108 0.000 0.750 113 E HN 0.384 nan 8.360 nan 0.000 0.477 114 L N -0.130 120.882 121.223 -0.352 0.000 2.610 114 L HA 0.028 4.368 4.340 -0.001 0.000 0.232 114 L C 1.442 177.878 176.870 -0.722 0.000 1.149 114 L CA 0.518 55.000 54.840 -0.597 0.000 0.872 114 L CB -0.152 41.355 42.059 -0.919 0.000 0.992 114 L HN 0.306 nan 8.230 nan 0.000 0.447 115 G N -0.858 107.688 108.800 -0.423 0.000 2.157 115 G HA2 -0.277 3.683 3.960 -0.001 0.000 0.248 115 G HA3 -0.277 3.683 3.960 -0.001 0.000 0.248 115 G C 0.088 174.972 174.900 -0.026 0.000 0.979 115 G CA -0.402 44.574 45.100 -0.206 0.000 0.650 115 G HN 0.114 nan 8.290 nan 0.000 0.529 116 F N 0.162 120.120 119.950 0.013 0.000 2.382 116 F HA 0.666 5.193 4.527 -0.001 0.000 0.331 116 F C 1.352 177.174 175.800 0.037 0.000 1.121 116 F CA -1.261 56.755 58.000 0.027 0.000 1.183 116 F CB 1.115 40.136 39.000 0.035 0.000 1.207 116 F HN -0.185 nan 8.300 nan 0.000 0.555 117 K N 0.803 121.354 120.400 0.253 0.000 2.440 117 K HA 0.203 4.523 4.320 -0.001 0.000 0.207 117 K C -0.327 176.363 176.600 0.150 0.000 1.112 117 K CA 0.167 56.552 56.287 0.164 0.000 1.036 117 K CB 0.893 33.462 32.500 0.115 0.000 0.935 117 K HN 0.553 nan 8.250 nan 0.000 0.564 118 K N 0.777 121.261 120.400 0.139 0.000 2.507 118 K HA 0.591 4.911 4.320 -0.001 0.000 0.251 118 K C -1.361 175.290 176.600 0.085 0.000 0.943 118 K CA -0.501 55.845 56.287 0.099 0.000 0.794 118 K CB 2.582 35.108 32.500 0.044 0.000 1.188 118 K HN -0.042 nan 8.250 nan 0.000 0.428 119 A N 1.549 124.437 122.820 0.113 0.000 2.371 119 A HA 0.739 5.058 4.320 -0.001 0.000 0.311 119 A C -0.287 177.294 177.584 -0.005 0.000 1.068 119 A CA -0.735 51.356 52.037 0.089 0.000 0.744 119 A CB 1.507 20.668 19.000 0.269 0.000 1.239 119 A HN 0.727 nan 8.150 nan 0.000 0.435 120 G N 0.700 109.476 108.800 -0.040 0.000 2.339 120 G HA2 0.519 4.478 3.960 -0.001 0.000 0.287 120 G HA3 0.519 4.478 3.960 -0.001 0.000 0.287 120 G C -0.775 174.055 174.900 -0.116 0.000 1.163 120 G CA -0.201 44.855 45.100 -0.074 0.000 0.872 120 G HN 0.860 nan 8.290 nan 0.000 0.464 121 L N 3.361 124.486 121.223 -0.164 0.000 2.287 121 L HA 0.595 4.934 4.340 -0.001 0.000 0.287 121 L C -0.603 176.151 176.870 -0.194 0.000 1.022 121 L CA -0.646 54.045 54.840 -0.248 0.000 0.814 121 L CB 1.254 43.092 42.059 -0.369 0.000 1.217 121 L HN 0.380 nan 8.230 nan 0.000 0.420 122 L N 6.386 127.498 121.223 -0.185 0.000 2.295 122 L HA 0.872 5.211 4.340 -0.001 0.000 0.281 122 L C -0.189 176.593 176.870 -0.147 0.000 1.018 122 L CA -0.228 54.536 54.840 -0.126 0.000 0.841 122 L CB 1.026 43.034 42.059 -0.086 0.000 1.218 122 L HN 0.883 nan 8.230 nan 0.000 0.424 123 A N 1.573 124.318 122.820 -0.125 0.000 2.557 123 A HA 0.757 5.076 4.320 -0.001 0.000 0.292 123 A C -0.259 177.310 177.584 -0.024 0.000 1.139 123 A CA -0.480 51.497 52.037 -0.099 0.000 0.665 123 A CB 1.369 20.257 19.000 -0.187 0.000 1.285 123 A HN 0.519 nan 8.150 nan 0.000 0.433 124 T N -1.867 112.703 114.554 0.027 0.000 2.860 124 T HA 0.367 4.716 4.350 -0.001 0.000 0.299 124 T C 1.095 175.823 174.700 0.047 0.000 1.045 124 T CA 0.776 62.925 62.100 0.083 0.000 1.071 124 T CB 0.471 69.426 68.868 0.144 0.000 0.985 124 T HN 0.600 nan 8.240 nan 0.000 0.537 125 T N 1.782 116.363 114.554 0.046 0.000 2.788 125 T HA 0.016 4.365 4.350 -0.001 0.000 0.268 125 T C 2.282 176.999 174.700 0.028 0.000 1.044 125 T CA 1.466 63.579 62.100 0.021 0.000 1.139 125 T CB -0.922 67.950 68.868 0.008 0.000 0.867 125 T HN 0.857 nan 8.240 nan 0.000 0.454 126 G N 1.045 109.873 108.800 0.046 0.000 2.421 126 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.216 126 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.216 126 G C 1.729 176.670 174.900 0.068 0.000 1.171 126 G CA 1.359 46.492 45.100 0.056 0.000 0.775 126 G HN 0.425 nan 8.290 nan 0.000 0.543 127 T N 1.300 115.903 114.554 0.081 0.000 2.746 127 T HA -0.054 4.296 4.350 -0.001 0.000 0.267 127 T C 2.387 177.139 174.700 0.087 0.000 1.039 127 T CA 1.006 63.170 62.100 0.107 0.000 1.142 127 T CB -0.162 68.781 68.868 0.124 0.000 0.866 127 T HN 0.244 nan 8.240 nan 0.000 0.444 128 I N 0.800 121.392 120.570 0.036 0.000 2.142 128 I HA -0.152 4.017 4.170 -0.001 0.000 0.240 128 I C 2.422 178.551 176.117 0.020 0.000 1.078 128 I CA 1.062 62.368 61.300 0.010 0.000 1.343 128 I CB -0.481 37.507 38.000 -0.020 0.000 1.046 128 I HN 0.080 nan 8.210 nan 0.000 0.405 129 V N 1.010 120.935 119.914 0.019 0.000 2.594 129 V HA -0.247 3.872 4.120 -0.001 0.000 0.253 129 V C 2.589 178.693 176.094 0.018 0.000 1.069 129 V CA 2.043 64.352 62.300 0.015 0.000 1.082 129 V CB -0.877 30.953 31.823 0.012 0.000 0.680 129 V HN 0.615 nan 8.190 nan 0.000 0.469 130 S N 0.422 116.141 115.700 0.032 0.000 2.447 130 S HA 0.045 4.515 4.470 -0.001 0.000 0.233 130 S C 1.853 176.459 174.600 0.010 0.000 1.006 130 S CA 1.009 59.222 58.200 0.021 0.000 0.957 130 S CB -0.226 62.997 63.200 0.039 0.000 0.773 130 S HN 1.231 nan 8.310 nan 0.000 0.507 131 G N 0.660 109.478 108.800 0.030 0.000 2.155 131 G HA2 -0.353 3.606 3.960 -0.001 0.000 0.257 131 G HA3 -0.353 3.606 3.960 -0.001 0.000 0.257 131 G C 0.899 175.819 174.900 0.033 0.000 0.983 131 G CA 0.845 45.963 45.100 0.030 0.000 0.676 131 G HN 1.416 nan 8.290 nan 0.000 0.528 132 V N -3.276 116.658 119.914 0.033 0.000 2.332 132 V HA -0.207 3.913 4.120 -0.001 0.000 0.248 132 V C 2.139 178.199 176.094 -0.057 0.000 1.055 132 V CA 2.341 64.626 62.300 -0.025 0.000 1.038 132 V CB -0.998 30.789 31.823 -0.059 0.000 0.651 132 V HN 0.385 nan 8.190 nan 0.000 0.450 133 Y N 1.248 121.512 120.300 -0.061 0.000 2.220 133 Y HA -0.009 4.540 4.550 -0.001 0.000 0.291 133 Y C 2.655 178.486 175.900 -0.114 0.000 1.129 133 Y CA 1.885 59.893 58.100 -0.153 0.000 1.161 133 Y CB -0.405 37.839 38.460 -0.361 0.000 0.997 133 Y HN 0.253 nan 8.280 nan 0.000 0.522 134 E N 0.470 120.713 120.200 0.071 0.000 2.023 134 E HA -0.229 4.121 4.350 -0.001 0.000 0.196 134 E C 2.119 178.790 176.600 0.117 0.000 1.003 134 E CA 1.561 58.000 56.400 0.066 0.000 0.809 134 E CB -0.240 29.484 29.700 0.040 0.000 0.755 134 E HN 0.250 nan 8.360 nan 0.000 0.449 135 K N 0.451 120.903 120.400 0.087 0.000 2.020 135 K HA -0.282 4.038 4.320 -0.001 0.000 0.212 135 K C 2.155 178.836 176.600 0.135 0.000 1.050 135 K CA 1.851 58.189 56.287 0.086 0.000 0.929 135 K CB -0.063 32.464 32.500 0.045 0.000 0.714 135 K HN -0.033 nan 8.250 nan 0.000 0.443 136 E N -0.226 120.071 120.200 0.162 0.000 2.107 136 E HA -0.119 4.231 4.350 -0.001 0.000 0.191 136 E C 1.700 178.512 176.600 0.353 0.000 0.982 136 E CA 1.171 57.703 56.400 0.220 0.000 0.809 136 E CB -0.177 29.608 29.700 0.142 0.000 0.756 136 E HN 0.277 nan 8.360 nan 0.000 0.459 137 F N 0.265 120.280 119.950 0.107 0.000 2.234 137 F HA -0.057 4.469 4.527 -0.001 0.000 0.299 137 F C 2.521 178.419 175.800 0.165 0.000 1.087 137 F CA 1.046 59.130 58.000 0.139 0.000 1.340 137 F CB -0.611 38.460 39.000 0.119 0.000 1.031 137 F HN -0.025 nan 8.300 nan 0.000 0.500 138 S N -0.191 115.689 115.700 0.300 0.000 2.382 138 S HA -0.195 4.274 4.470 -0.001 0.000 0.228 138 S C 1.953 176.628 174.600 0.125 0.000 1.027 138 S CA 1.128 59.436 58.200 0.180 0.000 0.991 138 S CB -0.255 63.019 63.200 0.124 0.000 0.823 138 S HN 0.353 nan 8.310 nan 0.000 0.469 139 K N -0.121 120.356 120.400 0.128 0.000 2.211 139 K HA -0.098 4.222 4.320 -0.001 0.000 0.204 139 K C 0.688 177.189 176.600 -0.165 0.000 1.047 139 K CA 1.152 57.433 56.287 -0.010 0.000 0.935 139 K CB -0.180 32.317 32.500 -0.005 0.000 0.728 139 K HN 0.442 nan 8.250 nan 0.000 0.452 140 Y N -0.020 120.269 120.300 -0.017 0.000 2.571 140 Y HA 0.192 4.742 4.550 -0.001 0.000 0.275 140 Y C 1.130 177.016 175.900 -0.024 0.000 1.179 140 Y CA -0.030 58.040 58.100 -0.051 0.000 1.242 140 Y CB 0.610 38.992 38.460 -0.130 0.000 1.126 140 Y HN 0.176 nan 8.280 nan 0.000 0.524 141 G N 0.560 109.414 108.800 0.091 0.000 2.198 141 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.260 141 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.260 141 G C -0.389 174.582 174.900 0.119 0.000 1.025 141 G CA 0.370 45.519 45.100 0.082 0.000 0.769 141 G HN 0.158 nan 8.290 nan 0.000 0.507 142 V N 0.024 120.040 119.914 0.171 0.000 2.417 142 V HA 0.489 4.608 4.120 -0.001 0.000 0.291 142 V C 0.413 176.664 176.094 0.261 0.000 1.024 142 V CA -0.826 61.607 62.300 0.221 0.000 0.861 142 V CB 1.876 33.845 31.823 0.244 0.000 0.985 142 V HN 0.431 nan 8.190 nan 0.000 0.436 143 E N 4.653 124.968 120.200 0.192 0.000 2.194 143 E HA 0.326 4.675 4.350 -0.001 0.000 0.284 143 E C -0.741 175.934 176.600 0.124 0.000 1.035 143 E CA -0.594 55.889 56.400 0.139 0.000 0.836 143 E CB 0.791 30.544 29.700 0.089 0.000 1.070 143 E HN 0.467 nan 8.360 nan 0.000 0.401 144 I N 4.921 125.536 120.570 0.075 0.000 2.472 144 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 144 I C 0.203 176.306 176.117 -0.024 0.000 1.016 144 I CA -0.162 61.128 61.300 -0.017 0.000 1.348 144 I CB 1.173 39.113 38.000 -0.100 0.000 1.417 144 I HN 0.737 nan 8.210 nan 0.000 0.521 145 M N 6.651 126.222 119.600 -0.049 0.000 2.197 145 M HA 0.386 4.866 4.480 -0.001 0.000 0.301 145 M C -0.744 175.516 176.300 -0.067 0.000 0.987 145 M CA -0.309 54.965 55.300 -0.043 0.000 0.921 145 M CB 1.696 34.277 32.600 -0.031 0.000 1.569 145 M HN 0.773 nan 8.290 nan 0.000 0.431 146 T N 2.067 116.587 114.554 -0.057 0.000 2.930 146 T HA 0.829 5.179 4.350 -0.001 0.000 0.290 146 T C -2.808 171.865 174.700 -0.045 0.000 1.052 146 T CA -1.566 60.496 62.100 -0.064 0.000 1.017 146 T CB 1.324 70.152 68.868 -0.066 0.000 1.137 146 T HN 0.378 nan 8.240 nan 0.000 0.511 147 P HA 0.283 nan 4.420 nan 0.000 0.273 147 P C 0.333 177.618 177.300 -0.024 0.000 1.250 147 P CA -0.456 62.625 63.100 -0.031 0.000 0.793 147 P CB 0.115 31.798 31.700 -0.029 0.000 1.011 148 T N -2.955 111.588 114.554 -0.019 0.000 2.726 148 T HA 0.118 4.467 4.350 -0.001 0.000 0.294 148 T C 1.093 175.784 174.700 -0.014 0.000 1.013 148 T CA -0.328 61.763 62.100 -0.015 0.000 0.996 148 T CB 0.298 69.159 68.868 -0.012 0.000 1.016 148 T HN 0.356 nan 8.240 nan 0.000 0.529 149 E N 0.376 120.569 120.200 -0.012 0.000 2.085 149 E HA -0.175 4.174 4.350 -0.001 0.000 0.194 149 E C 1.697 178.292 176.600 -0.010 0.000 0.994 149 E CA 1.538 57.931 56.400 -0.011 0.000 0.801 149 E CB -0.108 29.587 29.700 -0.010 0.000 0.743 149 E HN 0.634 nan 8.360 nan 0.000 0.453 150 D N 0.462 120.856 120.400 -0.009 0.000 2.149 150 D HA -0.109 4.531 4.640 -0.001 0.000 0.201 150 D C 1.635 177.931 176.300 -0.007 0.000 0.972 150 D CA 0.895 54.890 54.000 -0.008 0.000 0.835 150 D CB -0.098 40.698 40.800 -0.007 0.000 0.966 150 D HN 0.247 nan 8.370 nan 0.000 0.476 151 E N 0.092 120.287 120.200 -0.009 0.000 2.152 151 E HA -0.169 4.180 4.350 -0.001 0.000 0.192 151 E C 1.858 178.453 176.600 -0.008 0.000 0.983 151 E CA 0.513 56.907 56.400 -0.009 0.000 0.818 151 E CB 0.045 29.738 29.700 -0.013 0.000 0.758 151 E HN 0.061 nan 8.360 nan 0.000 0.467 152 Q N 1.704 121.498 119.800 -0.009 0.000 2.226 152 Q HA -0.143 4.197 4.340 -0.001 0.000 0.204 152 Q C 1.450 177.451 176.000 0.002 0.000 0.975 152 Q CA 1.474 57.273 55.803 -0.007 0.000 0.866 152 Q CB 0.084 28.816 28.738 -0.010 0.000 0.915 152 Q HN 0.090 nan 8.270 nan 0.000 0.440 153 K N -0.058 120.341 120.400 -0.000 0.000 2.148 153 K HA -0.115 4.204 4.320 -0.001 0.000 0.204 153 K C 1.399 178.006 176.600 0.012 0.000 1.050 153 K CA 1.187 57.475 56.287 0.003 0.000 0.942 153 K CB 0.057 32.555 32.500 -0.003 0.000 0.724 153 K HN 0.296 nan 8.250 nan 0.000 0.446 154 D N 0.496 120.901 120.400 0.008 0.000 2.117 154 D HA -0.113 4.527 4.640 -0.001 0.000 0.198 154 D C 2.001 178.313 176.300 0.020 0.000 0.982 154 D CA 0.878 54.885 54.000 0.011 0.000 0.828 154 D CB -0.206 40.596 40.800 0.003 0.000 0.967 154 D HN -0.075 nan 8.370 nan 0.000 0.464 155 V N 1.412 121.336 119.914 0.018 0.000 2.237 155 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 155 V C 2.566 178.699 176.094 0.065 0.000 1.046 155 V CA 1.314 63.628 62.300 0.024 0.000 1.007 155 V CB -0.405 31.424 31.823 0.010 0.000 0.638 155 V HN 0.183 nan 8.190 nan 0.000 0.445 156 M N -0.382 119.269 119.600 0.085 0.000 2.108 156 M HA -0.195 4.285 4.480 -0.001 0.000 0.261 156 M C 2.322 178.747 176.300 0.209 0.000 1.066 156 M CA 1.807 57.208 55.300 0.168 0.000 1.107 156 M CB -1.378 31.264 32.600 0.069 0.000 1.356 156 M HN 0.315 nan 8.290 nan 0.000 0.406 157 R N -0.018 120.545 120.500 0.106 0.000 2.092 157 R HA -0.095 4.244 4.340 -0.001 0.000 0.231 157 R C 2.204 178.559 176.300 0.093 0.000 1.119 157 R CA 1.567 57.723 56.100 0.093 0.000 0.970 157 R CB -0.407 29.921 30.300 0.046 0.000 0.864 157 R HN 0.443 nan 8.270 nan 0.000 0.440 158 G N 0.795 109.636 108.800 0.067 0.000 2.408 158 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.217 158 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.217 158 G C 1.438 176.351 174.900 0.021 0.000 1.150 158 G CA 0.568 45.690 45.100 0.036 0.000 0.776 158 G HN 0.249 nan 8.290 nan 0.000 0.542 159 I N -0.991 119.599 120.570 0.033 0.000 2.233 159 I HA -0.064 4.106 4.170 -0.001 0.000 0.243 159 I C 2.378 178.376 176.117 -0.199 0.000 1.093 159 I CA 0.917 62.160 61.300 -0.095 0.000 1.380 159 I CB -0.146 37.773 38.000 -0.136 0.000 1.067 159 I HN 0.126 nan 8.210 nan 0.000 0.413 160 Y N 0.670 120.972 120.300 0.003 0.000 2.186 160 Y HA -0.035 4.514 4.550 -0.000 0.000 0.286 160 Y C 2.562 178.465 175.900 0.005 0.000 1.109 160 Y CA 0.737 58.841 58.100 0.006 0.000 1.099 160 Y CB -0.612 37.852 38.460 0.007 0.000 1.030 160 Y HN -0.033 nan 8.280 nan 0.000 0.495 161 E N 0.067 120.375 120.200 0.179 0.000 2.204 161 E HA -0.123 4.226 4.350 -0.001 0.000 0.195 161 E C 2.013 178.646 176.600 0.054 0.000 0.990 161 E CA 0.892 57.349 56.400 0.093 0.000 0.821 161 E CB -0.280 29.462 29.700 0.069 0.000 0.750 161 E HN 0.550 nan 8.360 nan 0.000 0.477 162 G N 0.401 109.228 108.800 0.044 0.000 2.558 162 G HA2 -0.100 3.859 3.960 -0.001 0.000 0.218 162 G HA3 -0.100 3.859 3.960 -0.001 0.000 0.218 162 G C 1.553 176.451 174.900 -0.003 0.000 1.567 162 G CA 0.270 45.380 45.100 0.017 0.000 0.950 162 G HN 0.069 nan 8.290 nan 0.000 0.517 163 V N 1.249 121.148 119.914 -0.024 0.000 2.255 163 V HA -0.181 3.938 4.120 -0.001 0.000 0.247 163 V C 2.711 178.775 176.094 -0.050 0.000 1.051 163 V CA 2.435 64.710 62.300 -0.041 0.000 1.018 163 V CB -0.573 31.213 31.823 -0.061 0.000 0.641 163 V HN 0.429 nan 8.190 nan 0.000 0.445 164 K N 0.082 120.432 120.400 -0.084 0.000 2.209 164 K HA -0.082 4.238 4.320 -0.001 0.000 0.204 164 K C 1.885 178.474 176.600 -0.019 0.000 1.048 164 K CA 1.293 57.533 56.287 -0.080 0.000 0.940 164 K CB -0.204 32.197 32.500 -0.164 0.000 0.729 164 K HN 0.482 nan 8.250 nan 0.000 0.451 165 A N -0.538 122.284 122.820 0.003 0.000 2.238 165 A HA 0.244 4.564 4.320 -0.001 0.000 0.210 165 A C 1.359 178.949 177.584 0.010 0.000 1.179 165 A CA 0.776 52.825 52.037 0.019 0.000 0.827 165 A CB -0.044 18.977 19.000 0.035 0.000 0.856 165 A HN 0.490 nan 8.150 nan 0.000 0.488 166 G N -0.254 108.547 108.800 0.000 0.000 2.213 166 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.236 166 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.236 166 G C 0.333 175.233 174.900 0.000 0.000 0.991 166 G CA 0.210 45.309 45.100 -0.001 0.000 0.629 166 G HN 0.538 nan 8.290 nan 0.000 0.517 167 N N 1.618 120.320 118.700 0.004 0.000 3.050 167 N HA 0.304 5.043 4.740 -0.001 0.000 0.289 167 N C 1.903 177.414 175.510 0.001 0.000 1.209 167 N CA -0.035 53.018 53.050 0.004 0.000 1.154 167 N CB -0.416 38.077 38.487 0.009 0.000 1.444 167 N HN 0.450 nan 8.380 nan 0.000 0.529 168 L N 0.753 121.975 121.223 -0.002 0.000 2.187 168 L HA -0.184 4.155 4.340 -0.001 0.000 0.213 168 L C 2.335 179.204 176.870 -0.003 0.000 1.100 168 L CA 1.028 55.866 54.840 -0.005 0.000 0.765 168 L CB -0.235 41.821 42.059 -0.006 0.000 0.904 168 L HN 0.442 nan 8.230 nan 0.000 0.437 169 K N 0.683 121.083 120.400 -0.001 0.000 2.025 169 K HA -0.225 4.095 4.320 -0.001 0.000 0.207 169 K C 2.191 178.791 176.600 0.001 0.000 1.049 169 K CA 1.338 57.625 56.287 -0.000 0.000 0.933 169 K CB -0.086 32.414 32.500 0.001 0.000 0.714 169 K HN 0.086 nan 8.250 nan 0.000 0.438 170 L N 0.934 122.158 121.223 0.003 0.000 2.017 170 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 170 L C 2.172 179.044 176.870 0.005 0.000 1.073 170 L CA 2.361 57.205 54.840 0.006 0.000 0.745 170 L CB -1.114 40.951 42.059 0.010 0.000 0.894 170 L HN 0.312 nan 8.230 nan 0.000 0.432 171 G N -0.689 108.113 108.800 0.003 0.000 2.491 171 G HA2 -0.371 3.589 3.960 -0.001 0.000 0.218 171 G HA3 -0.371 3.589 3.960 -0.001 0.000 0.218 171 G C 1.805 176.702 174.900 -0.005 0.000 1.180 171 G CA 0.969 46.068 45.100 -0.002 0.000 0.774 171 G HN 0.452 nan 8.290 nan 0.000 0.562 172 R N 0.616 121.112 120.500 -0.006 0.000 2.083 172 R HA -0.090 4.249 4.340 -0.001 0.000 0.237 172 R C 2.547 178.844 176.300 -0.006 0.000 1.137 172 R CA 1.881 57.977 56.100 -0.007 0.000 0.951 172 R CB -0.363 29.934 30.300 -0.006 0.000 0.851 172 R HN 0.511 nan 8.270 nan 0.000 0.434 173 E N 0.373 120.571 120.200 -0.004 0.000 2.058 173 E HA -0.227 4.122 4.350 -0.001 0.000 0.194 173 E C 2.125 178.723 176.600 -0.003 0.000 0.997 173 E CA 1.677 58.075 56.400 -0.003 0.000 0.801 173 E CB -0.149 29.550 29.700 -0.001 0.000 0.746 173 E HN 0.388 nan 8.360 nan 0.000 0.450 174 L N 0.410 121.632 121.223 -0.001 0.000 2.072 174 L HA -0.157 4.183 4.340 -0.001 0.000 0.205 174 L C 2.454 179.322 176.870 -0.005 0.000 1.079 174 L CA 0.811 55.651 54.840 -0.000 0.000 0.752 174 L CB -0.309 41.754 42.059 0.007 0.000 0.906 174 L HN 0.147 nan 8.230 nan 0.000 0.436 175 L N -0.892 120.326 121.223 -0.007 0.000 2.109 175 L HA -0.177 4.162 4.340 -0.001 0.000 0.207 175 L C 2.499 179.359 176.870 -0.016 0.000 1.086 175 L CA 0.454 55.286 54.840 -0.013 0.000 0.760 175 L CB -0.385 41.665 42.059 -0.016 0.000 0.910 175 L HN 0.223 nan 8.230 nan 0.000 0.437 176 L N 0.987 122.202 121.223 -0.013 0.000 2.017 176 L HA -0.219 4.121 4.340 -0.001 0.000 0.208 176 L C 2.676 179.536 176.870 -0.015 0.000 1.073 176 L CA 1.951 56.782 54.840 -0.014 0.000 0.745 176 L CB -0.620 41.433 42.059 -0.011 0.000 0.894 176 L HN 0.286 nan 8.230 nan 0.000 0.432 177 K N -2.215 118.178 120.400 -0.013 0.000 2.147 177 K HA -0.118 4.201 4.320 -0.001 0.000 0.205 177 K C 1.653 178.243 176.600 -0.016 0.000 1.049 177 K CA 1.814 58.094 56.287 -0.013 0.000 0.936 177 K CB -0.779 31.715 32.500 -0.010 0.000 0.722 177 K HN 0.279 nan 8.250 nan 0.000 0.446 178 T N 1.082 115.626 114.554 -0.017 0.000 2.812 178 T HA -0.002 4.347 4.350 -0.001 0.000 0.264 178 T C 2.112 176.795 174.700 -0.028 0.000 1.042 178 T CA 1.211 63.298 62.100 -0.021 0.000 1.140 178 T CB -0.239 68.616 68.868 -0.021 0.000 0.870 178 T HN 0.470 nan 8.240 nan 0.000 0.445 179 A N 1.865 124.668 122.820 -0.029 0.000 1.933 179 A HA -0.105 4.215 4.320 -0.001 0.000 0.218 179 A C 2.255 179.819 177.584 -0.033 0.000 1.175 179 A CA 1.401 53.418 52.037 -0.034 0.000 0.628 179 A CB -0.379 18.602 19.000 -0.031 0.000 0.814 179 A HN 0.423 nan 8.150 nan 0.000 0.444 180 K N -0.758 119.626 120.400 -0.027 0.000 2.097 180 K HA 0.002 4.321 4.320 -0.001 0.000 0.205 180 K C 1.855 178.439 176.600 -0.026 0.000 1.050 180 K CA 1.330 57.602 56.287 -0.026 0.000 0.938 180 K CB -0.288 32.200 32.500 -0.020 0.000 0.718 180 K HN 0.566 nan 8.250 nan 0.000 0.442 181 I N 1.226 121.782 120.570 -0.024 0.000 2.394 181 I HA -0.232 3.937 4.170 -0.001 0.000 0.251 181 I C 1.835 177.935 176.117 -0.028 0.000 1.136 181 I CA 0.851 62.137 61.300 -0.023 0.000 1.425 181 I CB 0.149 38.137 38.000 -0.020 0.000 1.079 181 I HN 0.148 nan 8.210 nan 0.000 0.425 182 L N 0.203 121.406 121.223 -0.033 0.000 2.141 182 L HA -0.199 4.140 4.340 -0.001 0.000 0.209 182 L C 2.339 179.183 176.870 -0.043 0.000 1.094 182 L CA 1.312 56.129 54.840 -0.039 0.000 0.763 182 L CB -0.500 41.530 42.059 -0.047 0.000 0.908 182 L HN 0.258 nan 8.230 nan 0.000 0.437 183 E N -0.280 119.894 120.200 -0.044 0.000 2.072 183 E HA -0.253 4.096 4.350 -0.001 0.000 0.191 183 E C 2.073 178.648 176.600 -0.041 0.000 0.985 183 E CA 0.948 57.318 56.400 -0.051 0.000 0.801 183 E CB -0.024 29.647 29.700 -0.048 0.000 0.750 183 E HN 0.371 nan 8.360 nan 0.000 0.452 184 E N 1.336 121.517 120.200 -0.032 0.000 2.153 184 E HA -0.209 4.141 4.350 -0.001 0.000 0.194 184 E C 1.625 178.211 176.600 -0.023 0.000 0.988 184 E CA 0.929 57.314 56.400 -0.025 0.000 0.811 184 E CB 0.053 29.741 29.700 -0.020 0.000 0.746 184 E HN 0.148 nan 8.360 nan 0.000 0.466 185 R N -1.091 119.394 120.500 -0.025 0.000 2.323 185 R HA 0.037 4.377 4.340 -0.001 0.000 0.198 185 R C 1.219 177.506 176.300 -0.022 0.000 0.988 185 R CA 0.537 56.624 56.100 -0.021 0.000 1.041 185 R CB 0.289 30.577 30.300 -0.021 0.000 0.926 185 R HN 0.352 nan 8.270 nan 0.000 0.476 186 G N -0.180 108.602 108.800 -0.031 0.000 2.192 186 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.193 186 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.193 186 G C 0.176 175.044 174.900 -0.052 0.000 0.999 186 G CA -0.252 44.827 45.100 -0.034 0.000 0.659 186 G HN 0.435 nan 8.290 nan 0.000 0.503 187 A N 0.469 123.253 122.820 -0.061 0.000 2.522 187 A HA 0.540 4.859 4.320 -0.001 0.000 0.256 187 A C 1.040 178.530 177.584 -0.156 0.000 1.086 187 A CA 1.135 53.122 52.037 -0.084 0.000 0.763 187 A CB 0.083 19.038 19.000 -0.074 0.000 1.024 187 A HN 0.529 nan 8.150 nan 0.000 0.502 188 E N 0.610 120.668 120.200 -0.237 0.000 2.489 188 E HA 0.140 4.490 4.350 -0.001 0.000 0.193 188 E C 0.172 176.317 176.600 -0.758 0.000 1.057 188 E CA 0.570 56.658 56.400 -0.520 0.000 0.866 188 E CB -0.164 29.145 29.700 -0.651 0.000 0.916 188 E HN 0.868 nan 8.360 nan 0.000 0.500 189 C N -1.373 117.700 119.300 -0.379 0.000 3.303 189 C HA 0.541 5.001 4.460 -0.001 0.000 0.340 189 C C -1.474 173.473 174.990 -0.073 0.000 1.274 189 C CA -1.337 57.554 59.018 -0.211 0.000 1.234 189 C CB 0.949 28.648 27.740 -0.067 0.000 1.532 189 C HN -0.042 nan 8.230 nan 0.000 0.483 190 I N 2.941 123.493 120.570 -0.030 0.000 2.389 190 I HA 0.416 4.586 4.170 -0.001 0.000 0.288 190 I C -0.344 175.771 176.117 -0.003 0.000 0.999 190 I CA -0.813 60.470 61.300 -0.028 0.000 1.129 190 I CB 1.560 39.539 38.000 -0.036 0.000 1.288 190 I HN 0.558 nan 8.210 nan 0.000 0.444 191 I N 5.357 125.910 120.570 -0.028 0.000 2.312 191 I HA 0.239 4.408 4.170 -0.001 0.000 0.291 191 I C 0.956 177.021 176.117 -0.087 0.000 1.031 191 I CA -0.520 60.762 61.300 -0.029 0.000 1.293 191 I CB 1.064 39.010 38.000 -0.091 0.000 1.403 191 I HN 0.569 nan 8.210 nan 0.000 0.484 192 A N 5.499 128.298 122.820 -0.035 0.000 2.990 192 A HA 0.434 4.753 4.320 -0.001 0.000 0.282 192 A C 1.442 178.994 177.584 -0.053 0.000 1.688 192 A CA -0.139 51.872 52.037 -0.043 0.000 1.391 192 A CB -0.776 18.219 19.000 -0.008 0.000 1.112 192 A HN 0.914 nan 8.150 nan 0.000 0.588 193 G N -0.042 108.668 108.800 -0.150 0.000 2.776 193 G HA2 0.148 4.108 3.960 -0.001 0.000 0.209 193 G HA3 0.148 4.108 3.960 -0.001 0.000 0.209 193 G C 0.411 175.287 174.900 -0.040 0.000 1.145 193 G CA 0.913 45.905 45.100 -0.180 0.000 0.791 193 G HN 0.814 nan 8.290 nan 0.000 0.530 194 C N -0.360 118.923 119.300 -0.028 0.000 2.481 194 C HA 0.586 5.046 4.460 -0.001 0.000 0.324 194 C C 2.034 177.018 174.990 -0.009 0.000 1.170 194 C CA 0.102 59.115 59.018 -0.008 0.000 1.361 194 C CB 0.821 28.544 27.740 -0.029 0.000 1.977 194 C HN 0.370 nan 8.230 nan 0.000 0.459 195 T N 2.012 116.569 114.554 0.004 0.000 2.721 195 T HA -0.199 4.151 4.350 -0.001 0.000 0.268 195 T C 1.182 175.869 174.700 -0.022 0.000 1.038 195 T CA 2.635 64.736 62.100 0.002 0.000 1.145 195 T CB -0.206 68.668 68.868 0.010 0.000 0.858 195 T HN 0.865 nan 8.240 nan 0.000 0.459 196 E N 0.714 120.884 120.200 -0.050 0.000 2.118 196 E HA -0.043 4.307 4.350 -0.001 0.000 0.195 196 E C 2.398 178.970 176.600 -0.047 0.000 0.992 196 E CA 1.088 57.448 56.400 -0.067 0.000 0.804 196 E CB -0.920 28.706 29.700 -0.123 0.000 0.741 196 E HN 0.459 nan 8.360 nan 0.000 0.458 197 V N 0.645 120.533 119.914 -0.042 0.000 2.250 197 V HA -0.338 3.782 4.120 -0.001 0.000 0.250 197 V C 2.110 178.191 176.094 -0.022 0.000 1.060 197 V CA 2.246 64.527 62.300 -0.033 0.000 1.030 197 V CB -0.726 31.076 31.823 -0.034 0.000 0.643 197 V HN 0.248 nan 8.190 nan 0.000 0.445 198 S N -0.570 115.122 115.700 -0.014 0.000 2.469 198 S HA -0.127 4.342 4.470 -0.001 0.000 0.238 198 S C 1.896 176.492 174.600 -0.008 0.000 0.998 198 S CA 1.170 59.367 58.200 -0.006 0.000 0.957 198 S CB -0.140 63.062 63.200 0.004 0.000 0.764 198 S HN 0.412 nan 8.310 nan 0.000 0.514 199 V N 1.494 121.400 119.914 -0.014 0.000 2.295 199 V HA -0.133 3.986 4.120 -0.001 0.000 0.246 199 V C 2.231 178.318 176.094 -0.012 0.000 1.049 199 V CA 1.906 64.197 62.300 -0.014 0.000 1.024 199 V CB -0.628 31.182 31.823 -0.021 0.000 0.648 199 V HN 0.623 nan 8.190 nan 0.000 0.447 200 V N -3.722 116.183 119.914 -0.015 0.000 3.661 200 V HA 0.374 4.494 4.120 -0.001 0.000 0.271 200 V C 0.667 176.755 176.094 -0.010 0.000 1.315 200 V CA 0.203 62.496 62.300 -0.012 0.000 1.072 200 V CB -0.039 31.776 31.823 -0.013 0.000 0.830 200 V HN 0.287 nan 8.190 nan 0.000 0.443 201 L N 2.861 124.077 121.223 -0.011 0.000 2.276 201 L HA 0.593 4.932 4.340 -0.001 0.000 0.286 201 L C -0.289 176.577 176.870 -0.005 0.000 1.024 201 L CA -0.263 54.571 54.840 -0.010 0.000 0.826 201 L CB 1.290 43.341 42.059 -0.014 0.000 1.211 201 L HN 0.122 nan 8.230 nan 0.000 0.422 202 K N 2.066 122.464 120.400 -0.003 0.000 2.221 202 K HA 0.255 4.575 4.320 -0.001 0.000 0.243 202 K C 0.321 176.922 176.600 0.002 0.000 0.968 202 K CA -0.820 55.467 56.287 0.000 0.000 0.846 202 K CB 1.722 34.222 32.500 0.001 0.000 1.141 202 K HN 0.283 nan 8.250 nan 0.000 0.434 203 Q N 1.207 121.010 119.800 0.006 0.000 2.152 203 Q HA -0.188 4.152 4.340 -0.001 0.000 0.206 203 Q C 0.627 176.630 176.000 0.006 0.000 0.985 203 Q CA 1.961 57.770 55.803 0.009 0.000 0.863 203 Q CB 0.002 28.750 28.738 0.016 0.000 0.904 203 Q HN 0.499 nan 8.270 nan 0.000 0.422 204 D N 0.079 120.482 120.400 0.005 0.000 2.309 204 D HA -0.125 4.514 4.640 -0.001 0.000 0.212 204 D C 0.616 176.915 176.300 -0.000 0.000 0.968 204 D CA 0.998 55.000 54.000 0.003 0.000 0.882 204 D CB -0.003 40.798 40.800 0.003 0.000 0.918 204 D HN 0.442 nan 8.370 nan 0.000 0.503 205 D N -0.009 120.389 120.400 -0.002 0.000 2.347 205 D HA 0.052 4.691 4.640 -0.001 0.000 0.213 205 D C 0.853 177.148 176.300 -0.008 0.000 0.985 205 D CA 0.297 54.294 54.000 -0.005 0.000 0.879 205 D CB 0.999 41.795 40.800 -0.007 0.000 0.919 205 D HN 0.236 nan 8.370 nan 0.000 0.526 206 L N 0.094 121.312 121.223 -0.008 0.000 2.319 206 L HA 0.348 4.688 4.340 -0.001 0.000 0.267 206 L C 1.301 178.164 176.870 -0.013 0.000 1.011 206 L CA -0.787 54.044 54.840 -0.014 0.000 0.818 206 L CB 2.223 44.271 42.059 -0.018 0.000 1.316 206 L HN -0.419 nan 8.230 nan 0.000 0.432 207 K N 0.476 120.863 120.400 -0.021 0.000 2.262 207 K HA 0.094 4.414 4.320 -0.001 0.000 0.200 207 K C 0.249 176.832 176.600 -0.028 0.000 1.049 207 K CA 0.501 56.776 56.287 -0.020 0.000 0.979 207 K CB 0.373 32.859 32.500 -0.024 0.000 0.773 207 K HN 0.499 nan 8.250 nan 0.000 0.474 208 V N -0.493 119.391 119.914 -0.049 0.000 2.850 208 V HA 0.421 4.540 4.120 -0.001 0.000 0.315 208 V C -2.868 173.205 176.094 -0.035 0.000 1.064 208 V CA -3.170 59.082 62.300 -0.081 0.000 0.979 208 V CB 1.355 33.079 31.823 -0.166 0.000 1.039 208 V HN -0.154 nan 8.190 nan 0.000 0.452 209 P HA 0.211 nan 4.420 nan 0.000 0.265 209 P C -0.848 176.480 177.300 0.047 0.000 1.193 209 P CA 0.078 63.221 63.100 0.072 0.000 0.765 209 P CB 0.319 32.143 31.700 0.206 0.000 0.823 210 L N 5.718 126.967 121.223 0.044 0.000 2.265 210 L HA 0.447 4.787 4.340 -0.001 0.000 0.289 210 L C -0.920 175.982 176.870 0.053 0.000 1.033 210 L CA -0.047 54.813 54.840 0.033 0.000 0.814 210 L CB -0.055 42.015 42.059 0.018 0.000 1.203 210 L HN 0.245 nan 8.230 nan 0.000 0.423 211 I N 4.646 125.256 120.570 0.066 0.000 2.406 211 I HA 0.323 4.492 4.170 -0.001 0.000 0.290 211 I C -0.756 175.406 176.117 0.074 0.000 0.999 211 I CA -0.558 60.791 61.300 0.082 0.000 1.124 211 I CB 1.747 39.820 38.000 0.122 0.000 1.289 211 I HN 0.515 nan 8.210 nan 0.000 0.441 212 D N 8.696 129.136 120.400 0.067 0.000 2.392 212 D HA 0.291 4.931 4.640 -0.001 0.000 0.228 212 D C -1.906 174.446 176.300 0.086 0.000 1.074 212 D CA -2.186 51.854 54.000 0.067 0.000 0.838 212 D CB 2.292 43.122 40.800 0.049 0.000 1.067 212 D HN 0.143 nan 8.370 nan 0.000 0.511 213 P HA -0.161 nan 4.420 nan 0.000 0.217 213 P C 1.625 178.979 177.300 0.091 0.000 1.148 213 P CA 1.090 64.264 63.100 0.124 0.000 0.828 213 P CB 0.136 31.951 31.700 0.192 0.000 0.783 214 M N -0.846 118.809 119.600 0.090 0.000 2.159 214 M HA -0.163 4.317 4.480 -0.001 0.000 0.263 214 M C 1.236 177.581 176.300 0.075 0.000 1.063 214 M CA 1.873 57.224 55.300 0.085 0.000 1.110 214 M CB -0.330 32.318 32.600 0.080 0.000 1.374 214 M HN -0.195 nan 8.290 nan 0.000 0.411 215 D N -0.290 120.149 120.400 0.064 0.000 2.117 215 D HA -0.122 4.517 4.640 -0.001 0.000 0.198 215 D C 2.076 178.407 176.300 0.053 0.000 0.982 215 D CA 1.354 55.387 54.000 0.055 0.000 0.828 215 D CB -0.299 40.529 40.800 0.047 0.000 0.967 215 D HN 0.277 nan 8.370 nan 0.000 0.464 216 V N 1.322 121.266 119.914 0.050 0.000 2.261 216 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 216 V C 2.497 178.613 176.094 0.038 0.000 1.047 216 V CA 1.145 63.465 62.300 0.035 0.000 1.015 216 V CB -0.381 31.458 31.823 0.026 0.000 0.642 216 V HN 0.107 nan 8.190 nan 0.000 0.446 217 I N 0.592 121.194 120.570 0.053 0.000 2.361 217 I HA -0.162 4.007 4.170 -0.001 0.000 0.251 217 I C 2.335 178.510 176.117 0.097 0.000 1.133 217 I CA 1.559 62.902 61.300 0.072 0.000 1.413 217 I CB -0.642 37.413 38.000 0.093 0.000 1.073 217 I HN 0.186 nan 8.210 nan 0.000 0.424 218 A N -0.168 122.708 122.820 0.093 0.000 1.877 218 A HA -0.224 4.096 4.320 -0.001 0.000 0.216 218 A C 2.233 179.873 177.584 0.094 0.000 1.186 218 A CA 1.887 53.987 52.037 0.105 0.000 0.620 218 A CB -0.753 18.302 19.000 0.092 0.000 0.822 218 A HN 0.554 nan 8.150 nan 0.000 0.443 219 E N -0.419 119.820 120.200 0.066 0.000 2.077 219 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 219 E C 2.000 178.625 176.600 0.041 0.000 0.989 219 E CA 1.327 57.755 56.400 0.048 0.000 0.800 219 E CB -0.277 29.440 29.700 0.029 0.000 0.746 219 E HN 0.388 nan 8.360 nan 0.000 0.452 220 V N 1.410 121.343 119.914 0.032 0.000 2.343 220 V HA -0.275 3.844 4.120 -0.001 0.000 0.247 220 V C 2.339 178.444 176.094 0.019 0.000 1.051 220 V CA 1.796 64.097 62.300 0.001 0.000 1.036 220 V CB -0.746 31.065 31.823 -0.020 0.000 0.654 220 V HN 0.322 nan 8.190 nan 0.000 0.451 221 A N -0.124 122.763 122.820 0.111 0.000 1.883 221 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 221 A C 2.408 180.137 177.584 0.241 0.000 1.186 221 A CA 2.285 54.484 52.037 0.270 0.000 0.624 221 A CB -0.766 18.433 19.000 0.331 0.000 0.822 221 A HN 0.339 nan 8.150 nan 0.000 0.444 222 V N 0.191 120.197 119.914 0.154 0.000 2.295 222 V HA -0.284 3.835 4.120 -0.001 0.000 0.246 222 V C 2.557 178.701 176.094 0.083 0.000 1.049 222 V CA 2.448 64.823 62.300 0.124 0.000 1.024 222 V CB -0.675 31.203 31.823 0.092 0.000 0.648 222 V HN 0.710 nan 8.190 nan 0.000 0.447 223 K N -0.083 120.343 120.400 0.044 0.000 2.063 223 K HA -0.168 4.152 4.320 -0.001 0.000 0.208 223 K C 2.021 178.616 176.600 -0.009 0.000 1.048 223 K CA 1.787 58.079 56.287 0.008 0.000 0.928 223 K CB -0.181 32.311 32.500 -0.014 0.000 0.713 223 K HN 0.334 nan 8.250 nan 0.000 0.442 224 V N 1.099 120.983 119.914 -0.049 0.000 2.427 224 V HA -0.193 3.926 4.120 -0.001 0.000 0.248 224 V C 2.414 178.520 176.094 0.020 0.000 1.051 224 V CA 1.820 64.044 62.300 -0.127 0.000 1.048 224 V CB -0.583 30.959 31.823 -0.469 0.000 0.666 224 V HN 0.487 nan 8.190 nan 0.000 0.456 225 A N 0.014 122.933 122.820 0.165 0.000 1.877 225 A HA -0.113 4.206 4.320 -0.001 0.000 0.216 225 A C 2.015 179.671 177.584 0.120 0.000 1.186 225 A CA 1.506 53.684 52.037 0.234 0.000 0.620 225 A CB -0.565 18.585 19.000 0.249 0.000 0.822 225 A HN 0.503 nan 8.150 nan 0.000 0.443 226 L N -0.269 121.001 121.223 0.079 0.000 2.711 226 L HA 0.042 4.382 4.340 -0.001 0.000 0.242 226 L C -0.554 176.334 176.870 0.030 0.000 1.153 226 L CA 0.158 55.025 54.840 0.045 0.000 0.898 226 L CB -0.984 41.091 42.059 0.027 0.000 1.044 226 L HN 0.467 nan 8.230 nan 0.000 0.437 227 E N 0.942 121.163 120.200 0.035 0.000 7.486 227 E HA -0.111 4.238 4.350 -0.001 0.000 0.266 227 E C -0.516 176.078 176.600 -0.010 0.000 0.825 227 E CA 0.278 56.687 56.400 0.015 0.000 1.529 227 E CB -0.325 29.385 29.700 0.017 0.000 0.910 227 E HN 0.322 nan 8.360 nan 0.000 0.263 228 K N 0.000 120.381 120.400 -0.032 0.000 2.780 228 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 228 K CA 0.000 56.256 56.287 -0.051 0.000 0.838 228 K CB 0.000 32.463 32.500 -0.062 0.000 1.064 228 K HN 0.000 nan 8.250 nan 0.000 0.543