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 1okv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MENFQKVEKI GEGTYGVVYK ARNKLTGEVV ALKKIRLDTE TEGVPSTAIR DATA SEQUENCE EISLLKELNH PNIVKLLDVI HTENKLYLVF EFLHQDLKKF MDASALTGIP DATA SEQUENCE LPLIKSYLFQ LLQGLAFCHS HRVLHRDLKP QNLLINTEGA IKLADFGLAR DATA SEQUENCE AFGVPVRTYT HEVVTLWYRA PEILLGCKYY STAVDIWSLG CIFAEMVTRR DATA SEQUENCE ALFPGDSEID QLFRIFRTLG TPDEVVWPGV TSMPDYKPSF PKWARQDFSK DATA SEQUENCE VVPPLDEDGR SLLSQMLHYD PNKRISAKAA LAHPFFQDVT KPVPHL 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 0.000 176.275 176.300 -0.042 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.055 0.000 0.988 1 M CB 0.000 32.428 32.600 -0.286 0.000 1.302 2 E N 0.916 121.069 120.200 -0.077 0.000 2.394 2 E HA -0.108 4.241 4.350 -0.001 0.000 0.202 2 E C 1.028 177.545 176.600 -0.138 0.000 1.029 2 E CA 1.550 57.898 56.400 -0.086 0.000 0.855 2 E CB -0.821 28.835 29.700 -0.072 0.000 0.770 2 E HN 0.447 nan 8.360 nan 0.000 0.527 3 N N -0.417 118.133 118.700 -0.250 0.000 2.398 3 N HA 0.067 4.807 4.740 -0.001 0.000 0.188 3 N C -0.858 174.334 175.510 -0.530 0.000 1.122 3 N CA 0.249 53.055 53.050 -0.408 0.000 0.866 3 N CB 0.124 38.280 38.487 -0.551 0.000 0.970 3 N HN 0.131 nan 8.380 nan 0.000 0.462 4 F N 0.786 120.680 119.950 -0.094 0.000 2.436 4 F HA 0.365 4.891 4.527 -0.001 0.000 0.340 4 F C 0.635 176.385 175.800 -0.083 0.000 1.113 4 F CA -0.894 57.054 58.000 -0.086 0.000 1.022 4 F CB 1.481 40.419 39.000 -0.104 0.000 1.128 4 F HN -0.252 nan 8.300 nan 0.000 0.466 5 Q N 4.735 124.605 119.800 0.115 0.000 2.368 5 Q HA 0.234 4.573 4.340 -0.001 0.000 0.263 5 Q C -0.802 175.219 176.000 0.036 0.000 1.009 5 Q CA -1.103 54.722 55.803 0.037 0.000 0.818 5 Q CB 1.089 29.829 28.738 0.004 0.000 1.239 5 Q HN 0.484 nan 8.270 nan 0.000 0.464 6 K N 3.021 123.417 120.400 -0.006 0.000 2.416 6 K HA 0.059 4.378 4.320 -0.001 0.000 0.283 6 K C 0.134 176.732 176.600 -0.004 0.000 1.037 6 K CA -0.008 56.260 56.287 -0.032 0.000 0.995 6 K CB 1.043 33.446 32.500 -0.162 0.000 0.938 6 K HN 0.340 nan 8.250 nan 0.000 0.475 7 V N 1.386 121.313 119.914 0.023 0.000 2.521 7 V HA -0.024 4.095 4.120 -0.001 0.000 0.239 7 V C 0.666 176.786 176.094 0.043 0.000 1.053 7 V CA 1.323 63.629 62.300 0.009 0.000 1.073 7 V CB -0.466 31.331 31.823 -0.042 0.000 0.746 7 V HN 1.023 nan 8.190 nan 0.000 0.476 8 E N 0.120 120.375 120.200 0.092 0.000 2.401 8 E HA 0.288 4.637 4.350 -0.001 0.000 0.280 8 E C -1.099 175.601 176.600 0.165 0.000 1.039 8 E CA -0.862 55.608 56.400 0.116 0.000 0.814 8 E CB 1.722 31.446 29.700 0.040 0.000 1.275 8 E HN 0.144 nan 8.360 nan 0.000 0.448 9 K N 2.632 123.089 120.400 0.095 0.000 2.368 9 K HA 0.194 4.513 4.320 -0.001 0.000 0.282 9 K C 0.774 177.299 176.600 -0.125 0.000 1.035 9 K CA -0.187 55.984 56.287 -0.193 0.000 0.973 9 K CB 0.437 32.775 32.500 -0.270 0.000 0.957 9 K HN 0.635 nan 8.250 nan 0.000 0.474 10 I N 1.189 121.676 120.570 -0.138 0.000 3.035 10 I HA 0.307 4.476 4.170 -0.001 0.000 0.271 10 I C 0.993 177.064 176.117 -0.077 0.000 1.190 10 I CA -0.096 61.179 61.300 -0.042 0.000 1.472 10 I CB 0.037 38.073 38.000 0.059 0.000 1.116 10 I HN 0.798 nan 8.210 nan 0.000 0.443 11 G N 0.938 109.657 108.800 -0.135 0.000 2.345 11 G HA2 0.172 4.131 3.960 -0.001 0.000 0.285 11 G HA3 0.172 4.131 3.960 -0.001 0.000 0.285 11 G C -1.871 172.953 174.900 -0.127 0.000 1.297 11 G CA -0.722 44.310 45.100 -0.114 0.000 0.875 11 G HN 0.113 nan 8.290 nan 0.000 0.506 12 E N -1.132 119.010 120.200 -0.096 0.000 2.195 12 E HA 0.666 5.016 4.350 -0.001 0.000 0.271 12 E C 0.278 176.826 176.600 -0.086 0.000 0.923 12 E CA 0.079 56.428 56.400 -0.084 0.000 0.790 12 E CB 1.915 31.575 29.700 -0.068 0.000 1.155 12 E HN 0.997 nan 8.360 nan 0.000 0.402 13 G N 0.361 109.109 108.800 -0.086 0.000 2.788 13 G HA2 0.199 4.158 3.960 -0.001 0.000 0.293 13 G HA3 0.199 4.158 3.960 -0.001 0.000 0.293 13 G C 0.518 175.309 174.900 -0.182 0.000 1.392 13 G CA -0.061 44.960 45.100 -0.132 0.000 0.810 13 G HN 0.510 nan 8.290 nan 0.000 0.508 14 T N -0.004 114.363 114.554 -0.312 0.000 2.578 14 T HA -0.342 4.007 4.350 -0.001 0.000 0.252 14 T C 1.630 176.098 174.700 -0.386 0.000 1.192 14 T CA 2.803 64.627 62.100 -0.461 0.000 1.143 14 T CB -0.756 67.593 68.868 -0.864 0.000 0.848 14 T HN 0.442 nan 8.240 nan 0.000 0.450 15 Y N 1.113 121.409 120.300 -0.006 0.000 2.973 15 Y HA 0.479 5.028 4.550 -0.001 0.000 0.220 15 Y C 2.192 178.085 175.900 -0.012 0.000 0.930 15 Y CA 0.317 58.415 58.100 -0.003 0.000 0.961 15 Y CB -1.034 37.433 38.460 0.011 0.000 1.083 15 Y HN 0.380 nan 8.280 nan 0.000 0.470 16 G N -0.523 108.382 108.800 0.175 0.000 3.356 16 G HA2 0.429 4.388 3.960 -0.001 0.000 0.178 16 G HA3 0.429 4.388 3.960 -0.001 0.000 0.178 16 G C -1.094 173.825 174.900 0.032 0.000 1.175 16 G CA -0.496 44.649 45.100 0.075 0.000 0.840 16 G HN 0.134 nan 8.290 nan 0.000 0.658 17 V N 0.873 120.792 119.914 0.007 0.000 2.637 17 V HA 0.295 4.414 4.120 -0.001 0.000 0.296 17 V C 0.277 176.305 176.094 -0.110 0.000 1.046 17 V CA -0.288 61.945 62.300 -0.111 0.000 1.066 17 V CB 1.127 32.831 31.823 -0.197 0.000 0.968 17 V HN 0.319 nan 8.190 nan 0.000 0.483 18 V N 5.630 125.443 119.914 -0.167 0.000 2.481 18 V HA 0.406 4.525 4.120 -0.001 0.000 0.286 18 V C -0.669 175.297 176.094 -0.212 0.000 1.042 18 V CA -0.544 61.714 62.300 -0.071 0.000 0.928 18 V CB 1.160 32.967 31.823 -0.026 0.000 0.986 18 V HN 0.712 nan 8.190 nan 0.000 0.462 19 Y N 2.515 122.858 120.300 0.072 0.000 2.409 19 Y HA 0.430 4.979 4.550 -0.001 0.000 0.343 19 Y C 0.273 176.204 175.900 0.051 0.000 0.973 19 Y CA -0.721 57.411 58.100 0.053 0.000 1.064 19 Y CB 1.901 40.388 38.460 0.045 0.000 1.207 19 Y HN 0.509 nan 8.280 nan 0.000 0.452 20 K N 2.759 123.270 120.400 0.185 0.000 2.297 20 K HA 0.749 5.068 4.320 -0.001 0.000 0.286 20 K C -0.983 175.634 176.600 0.028 0.000 1.053 20 K CA -0.085 56.224 56.287 0.036 0.000 0.940 20 K CB 0.425 32.833 32.500 -0.154 0.000 1.019 20 K HN 0.778 nan 8.250 nan 0.000 0.475 21 A N 3.983 126.804 122.820 0.000 0.000 2.532 21 A HA 0.677 4.996 4.320 -0.001 0.000 0.290 21 A C -1.405 176.207 177.584 0.047 0.000 1.143 21 A CA -1.060 50.995 52.037 0.031 0.000 0.728 21 A CB 1.303 20.332 19.000 0.050 0.000 1.317 21 A HN 0.924 nan 8.150 nan 0.000 0.414 22 R N 0.990 121.550 120.500 0.100 0.000 2.686 22 R HA 0.484 4.823 4.340 -0.001 0.000 0.283 22 R C -1.203 175.186 176.300 0.149 0.000 0.978 22 R CA -0.693 55.469 56.100 0.103 0.000 0.897 22 R CB 1.341 31.652 30.300 0.019 0.000 1.192 22 R HN 0.603 nan 8.270 nan 0.000 0.457 23 N N 3.000 121.774 118.700 0.124 0.000 2.405 23 N HA 0.027 4.766 4.740 -0.001 0.000 0.260 23 N C 0.043 175.496 175.510 -0.094 0.000 1.152 23 N CA 0.068 53.080 53.050 -0.062 0.000 0.948 23 N CB 1.102 39.562 38.487 -0.044 0.000 1.111 23 N HN 0.716 nan 8.380 nan 0.000 0.485 24 K N 3.104 123.419 120.400 -0.142 0.000 2.218 24 K HA -0.113 4.206 4.320 -0.001 0.000 0.205 24 K C 1.277 177.820 176.600 -0.095 0.000 1.046 24 K CA 1.165 57.390 56.287 -0.103 0.000 0.933 24 K CB 0.215 32.647 32.500 -0.113 0.000 0.728 24 K HN 0.571 nan 8.250 nan 0.000 0.454 25 L N -0.168 120.980 121.223 -0.124 0.000 2.354 25 L HA -0.013 4.326 4.340 -0.001 0.000 0.212 25 L C 2.194 179.024 176.870 -0.067 0.000 1.091 25 L CA 0.976 55.759 54.840 -0.095 0.000 0.828 25 L CB -0.072 41.918 42.059 -0.114 0.000 0.973 25 L HN 0.241 nan 8.230 nan 0.000 0.461 26 T N -5.316 109.200 114.554 -0.063 0.000 2.975 26 T HA 0.313 4.663 4.350 -0.001 0.000 0.257 26 T C 1.455 176.146 174.700 -0.015 0.000 1.003 26 T CA 0.535 62.615 62.100 -0.033 0.000 0.932 26 T CB 1.064 69.917 68.868 -0.025 0.000 1.087 26 T HN 0.320 nan 8.240 nan 0.000 0.512 27 G N 1.624 110.415 108.800 -0.015 0.000 2.199 27 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.254 27 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.254 27 G C -0.108 174.806 174.900 0.023 0.000 0.982 27 G CA 0.211 45.312 45.100 0.000 0.000 0.632 27 G HN 0.824 nan 8.290 nan 0.000 0.529 28 E N 0.748 120.972 120.200 0.041 0.000 2.480 28 E HA 0.340 4.689 4.350 -0.001 0.000 0.258 28 E C 0.603 177.261 176.600 0.097 0.000 0.984 28 E CA -0.209 56.236 56.400 0.076 0.000 0.930 28 E CB 0.467 30.227 29.700 0.100 0.000 0.936 28 E HN 0.196 nan 8.360 nan 0.000 0.466 29 V N 5.094 125.057 119.914 0.083 0.000 2.607 29 V HA 0.331 4.450 4.120 -0.001 0.000 0.289 29 V C 0.172 176.347 176.094 0.135 0.000 1.053 29 V CA -0.327 62.002 62.300 0.048 0.000 0.996 29 V CB 1.495 33.297 31.823 -0.035 0.000 0.995 29 V HN 0.505 nan 8.190 nan 0.000 0.476 30 V N 2.676 122.656 119.914 0.109 0.000 3.147 30 V HA 0.811 4.931 4.120 -0.001 0.000 0.306 30 V C -0.478 175.725 176.094 0.181 0.000 1.209 30 V CA -0.508 61.887 62.300 0.158 0.000 1.023 30 V CB 2.533 34.398 31.823 0.070 0.000 1.059 30 V HN 1.003 nan 8.190 nan 0.000 0.435 31 A N 4.809 127.777 122.820 0.247 0.000 2.256 31 A HA 0.770 5.089 4.320 -0.001 0.000 0.317 31 A C -0.846 176.866 177.584 0.213 0.000 1.318 31 A CA -0.380 51.814 52.037 0.263 0.000 0.894 31 A CB 0.168 19.339 19.000 0.286 0.000 1.165 31 A HN 0.726 nan 8.150 nan 0.000 0.525 32 L N 3.571 124.887 121.223 0.155 0.000 2.260 32 L HA 0.309 4.648 4.340 -0.001 0.000 0.289 32 L C 0.147 177.161 176.870 0.240 0.000 1.057 32 L CA -0.203 54.721 54.840 0.139 0.000 0.811 32 L CB 0.825 42.928 42.059 0.073 0.000 1.184 32 L HN 0.614 nan 8.230 nan 0.000 0.429 33 K N 3.977 124.537 120.400 0.265 0.000 2.159 33 K HA 0.422 4.742 4.320 -0.001 0.000 0.266 33 K C -0.618 176.038 176.600 0.094 0.000 0.975 33 K CA -0.771 55.671 56.287 0.258 0.000 0.865 33 K CB 2.329 35.097 32.500 0.446 0.000 1.087 33 K HN 0.378 nan 8.250 nan 0.000 0.446 34 K N 3.806 124.231 120.400 0.042 0.000 2.425 34 K HA 0.337 4.656 4.320 -0.001 0.000 0.259 34 K C -0.959 175.529 176.600 -0.187 0.000 0.978 34 K CA -0.483 55.705 56.287 -0.165 0.000 0.883 34 K CB 0.762 33.207 32.500 -0.091 0.000 1.110 34 K HN 0.520 nan 8.250 nan 0.000 0.436 35 I N 3.799 124.174 120.570 -0.325 0.000 2.315 35 I HA 0.242 4.411 4.170 -0.001 0.000 0.291 35 I C 0.456 176.448 176.117 -0.209 0.000 1.006 35 I CA -0.647 60.501 61.300 -0.254 0.000 1.265 35 I CB 1.261 39.050 38.000 -0.352 0.000 1.387 35 I HN 0.400 nan 8.210 nan 0.000 0.475 36 R N 6.139 126.569 120.500 -0.117 0.000 3.710 36 R HA 0.156 4.496 4.340 -0.001 0.000 0.201 36 R C 0.966 177.226 176.300 -0.067 0.000 1.641 36 R CA -0.071 55.974 56.100 -0.092 0.000 1.390 36 R CB -0.124 30.149 30.300 -0.044 0.000 1.341 36 R HN 0.683 nan 8.270 nan 0.000 0.728 37 L N 1.145 122.316 121.223 -0.087 0.000 2.661 37 L HA -0.124 4.216 4.340 -0.001 0.000 0.236 37 L C -0.156 176.699 176.870 -0.026 0.000 1.176 37 L CA 1.213 56.022 54.840 -0.052 0.000 0.836 37 L CB -0.782 41.244 42.059 -0.054 0.000 0.960 37 L HN 0.593 nan 8.230 nan 0.000 0.455 38 D N 1.456 121.841 120.400 -0.025 0.000 4.599 38 D HA -0.133 4.506 4.640 -0.001 0.000 0.245 38 D C 1.019 177.317 176.300 -0.003 0.000 1.474 38 D CA 0.550 54.544 54.000 -0.010 0.000 0.960 38 D CB 0.050 40.846 40.800 -0.007 0.000 1.280 38 D HN 0.174 nan 8.370 nan 0.000 0.716 39 T N 1.571 116.125 114.554 0.001 0.000 0.000 39 T HA 0.411 4.760 4.350 -0.001 0.000 0.000 39 T C 0.220 174.923 174.700 0.006 0.000 0.000 39 T CA 0.592 62.695 62.100 0.005 0.000 0.000 39 T CB 0.508 69.381 68.868 0.008 0.000 0.000 39 T HN 0.642 nan 8.240 nan 0.000 0.000 40 E N -0.676 nan 120.200 nan 0.000 0.000 40 E HA 0.482 4.831 4.350 -0.001 0.000 0.000 40 E C 0.107 176.711 176.600 0.007 0.000 0.000 40 E CA -0.016 56.389 56.400 0.007 0.000 0.000 40 E CB -0.291 29.413 29.700 0.006 0.000 0.000 40 E HN 0.588 nan 8.360 nan 0.000 0.000 41 T N -2.924 111.635 114.554 0.008 0.000 1.850 41 T HA 0.560 4.910 4.350 -0.001 0.000 0.176 41 T C 0.203 174.911 174.700 0.012 0.000 0.702 41 T CA 0.708 62.814 62.100 0.010 0.000 1.184 41 T CB 0.052 68.926 68.868 0.010 0.000 3.221 41 T HN 0.173 nan 8.240 nan 0.000 0.405 42 E N 0.345 120.553 120.200 0.014 0.000 2.715 42 E HA 0.501 4.850 4.350 -0.001 0.000 0.224 42 E C 0.428 177.040 176.600 0.020 0.000 0.962 42 E CA 0.576 56.987 56.400 0.018 0.000 1.145 42 E CB 0.728 30.441 29.700 0.021 0.000 1.083 42 E HN 1.117 nan 8.360 nan 0.000 0.506 43 G N -0.399 108.410 108.800 0.016 0.000 2.582 43 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.222 43 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.222 43 G C -0.593 174.316 174.900 0.014 0.000 1.311 43 G CA -0.588 44.522 45.100 0.016 0.000 0.915 43 G HN 0.156 nan 8.290 nan 0.000 0.528 44 V N 2.567 122.490 119.914 0.015 0.000 2.493 44 V HA 0.303 4.422 4.120 -0.001 0.000 0.292 44 V C -1.186 174.925 176.094 0.028 0.000 1.016 44 V CA 0.051 62.356 62.300 0.009 0.000 1.097 44 V CB 0.559 32.389 31.823 0.013 0.000 0.947 44 V HN 0.665 nan 8.190 nan 0.000 0.479 45 P HA 0.111 nan 4.420 nan 0.000 0.269 45 P C 0.995 178.349 177.300 0.090 0.000 1.209 45 P CA -0.049 63.095 63.100 0.073 0.000 0.776 45 P CB 0.661 32.429 31.700 0.113 0.000 0.876 46 S N 1.234 116.986 115.700 0.086 0.000 2.387 46 S HA -0.225 4.244 4.470 -0.001 0.000 0.230 46 S C 1.718 176.386 174.600 0.113 0.000 1.035 46 S CA 2.118 60.372 58.200 0.091 0.000 1.014 46 S CB -1.917 61.336 63.200 0.088 0.000 0.836 46 S HN 0.623 nan 8.310 nan 0.000 0.466 47 T N 0.765 115.399 114.554 0.134 0.000 2.684 47 T HA 0.012 4.362 4.350 -0.001 0.000 0.267 47 T C 2.050 176.892 174.700 0.237 0.000 1.036 47 T CA 1.437 63.634 62.100 0.162 0.000 1.148 47 T CB -1.129 67.828 68.868 0.150 0.000 0.863 47 T HN 0.656 nan 8.240 nan 0.000 0.436 48 A N 1.701 124.680 122.820 0.265 0.000 1.898 48 A HA 0.124 4.444 4.320 -0.001 0.000 0.216 48 A C 2.456 180.101 177.584 0.102 0.000 1.181 48 A CA 1.111 53.255 52.037 0.179 0.000 0.620 48 A CB -0.681 18.322 19.000 0.004 0.000 0.819 48 A HN 0.474 nan 8.150 nan 0.000 0.442 49 I N -0.153 120.468 120.570 0.085 0.000 2.163 49 I HA -0.253 3.916 4.170 -0.001 0.000 0.243 49 I C 2.609 178.773 176.117 0.078 0.000 1.085 49 I CA 1.696 63.037 61.300 0.068 0.000 1.347 49 I CB -1.109 36.930 38.000 0.065 0.000 1.044 49 I HN 0.384 nan 8.210 nan 0.000 0.408 50 R N 0.309 120.868 120.500 0.099 0.000 2.073 50 R HA -0.163 4.176 4.340 -0.001 0.000 0.229 50 R C 2.211 178.585 176.300 0.123 0.000 1.120 50 R CA 1.240 57.402 56.100 0.103 0.000 0.967 50 R CB -0.247 30.114 30.300 0.103 0.000 0.862 50 R HN 0.413 nan 8.270 nan 0.000 0.436 51 E N 1.113 121.409 120.200 0.160 0.000 2.072 51 E HA -0.157 4.193 4.350 -0.001 0.000 0.191 51 E C 1.773 178.441 176.600 0.112 0.000 0.985 51 E CA 1.105 57.624 56.400 0.199 0.000 0.801 51 E CB 0.020 29.903 29.700 0.306 0.000 0.750 51 E HN 0.265 nan 8.360 nan 0.000 0.452 52 I N 0.903 121.517 120.570 0.074 0.000 2.233 52 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 52 I C 2.692 178.809 176.117 0.001 0.000 1.093 52 I CA 1.137 62.440 61.300 0.004 0.000 1.380 52 I CB -0.360 37.628 38.000 -0.021 0.000 1.067 52 I HN 0.211 nan 8.210 nan 0.000 0.413 53 S N 1.628 117.342 115.700 0.024 0.000 2.356 53 S HA -0.125 4.344 4.470 -0.001 0.000 0.223 53 S C 1.998 176.606 174.600 0.014 0.000 1.032 53 S CA 1.043 59.256 58.200 0.020 0.000 1.005 53 S CB -0.952 62.267 63.200 0.032 0.000 0.867 53 S HN 0.393 nan 8.310 nan 0.000 0.449 54 L N -0.001 121.238 121.223 0.027 0.000 2.156 54 L HA 0.120 4.460 4.340 -0.001 0.000 0.208 54 L C 2.523 179.362 176.870 -0.052 0.000 1.095 54 L CA 0.426 55.278 54.840 0.019 0.000 0.770 54 L CB -0.533 41.573 42.059 0.078 0.000 0.914 54 L HN 0.266 nan 8.230 nan 0.000 0.439 55 L N 0.813 121.981 121.223 -0.091 0.000 2.275 55 L HA -0.153 4.186 4.340 -0.001 0.000 0.215 55 L C 2.409 179.210 176.870 -0.114 0.000 1.119 55 L CA 1.565 56.296 54.840 -0.181 0.000 0.790 55 L CB -0.570 41.398 42.059 -0.153 0.000 0.919 55 L HN 0.314 nan 8.230 nan 0.000 0.443 56 K N -1.356 119.005 120.400 -0.065 0.000 2.487 56 K HA 0.004 4.324 4.320 -0.001 0.000 0.192 56 K C 0.802 177.387 176.600 -0.024 0.000 1.027 56 K CA 0.684 56.943 56.287 -0.047 0.000 1.054 56 K CB -0.029 32.450 32.500 -0.035 0.000 0.824 56 K HN 0.358 nan 8.250 nan 0.000 0.510 57 E N 0.954 121.144 120.200 -0.018 0.000 2.498 57 E HA 0.173 4.522 4.350 -0.001 0.000 0.203 57 E C -0.347 176.270 176.600 0.027 0.000 1.013 57 E CA -0.096 56.313 56.400 0.015 0.000 0.927 57 E CB 0.503 30.221 29.700 0.031 0.000 1.012 57 E HN 0.253 nan 8.360 nan 0.000 0.482 58 L N 2.165 123.379 121.223 -0.015 0.000 2.502 58 L HA 0.277 4.616 4.340 -0.001 0.000 0.247 58 L C -0.199 176.612 176.870 -0.099 0.000 1.180 58 L CA -0.335 54.512 54.840 0.012 0.000 0.956 58 L CB 0.515 42.525 42.059 -0.081 0.000 1.282 58 L HN 0.010 nan 8.230 nan 0.000 0.470 59 N N 2.216 120.853 118.700 -0.105 0.000 2.469 59 N HA 0.155 4.894 4.740 -0.001 0.000 0.239 59 N C -1.197 174.043 175.510 -0.451 0.000 1.053 59 N CA -0.205 52.726 53.050 -0.198 0.000 0.937 59 N CB 0.474 38.899 38.487 -0.103 0.000 1.163 59 N HN 0.506 nan 8.380 nan 0.000 0.509 60 H N 2.883 121.637 119.070 -0.526 0.000 3.029 60 H HA 0.302 4.857 4.556 -0.001 0.000 0.358 60 H C -2.089 173.039 175.328 -0.334 0.000 1.129 60 H CA -1.190 54.483 56.048 -0.625 0.000 1.230 60 H CB 2.001 31.195 29.762 -0.947 0.000 1.827 60 H HN 0.311 nan 8.280 nan 0.000 0.530 61 P HA -0.091 nan 4.420 nan 0.000 0.220 61 P C -0.370 176.823 177.300 -0.178 0.000 1.144 61 P CA 1.358 64.227 63.100 -0.385 0.000 0.800 61 P CB 0.198 31.653 31.700 -0.407 0.000 0.772 62 N N -1.297 117.405 118.700 0.004 0.000 2.328 62 N HA 0.247 4.987 4.740 -0.001 0.000 0.247 62 N C -0.275 175.275 175.510 0.067 0.000 1.165 62 N CA -0.074 53.013 53.050 0.061 0.000 0.873 62 N CB 0.332 38.861 38.487 0.069 0.000 1.125 62 N HN 0.112 nan 8.380 nan 0.000 0.513 63 I N 0.917 121.510 120.570 0.037 0.000 2.498 63 I HA 0.287 4.456 4.170 -0.001 0.000 0.290 63 I C 0.058 176.169 176.117 -0.010 0.000 1.032 63 I CA -1.472 59.846 61.300 0.031 0.000 1.073 63 I CB 2.022 40.003 38.000 -0.032 0.000 1.251 63 I HN -0.168 nan 8.210 nan 0.000 0.426 64 V N 3.246 123.181 119.914 0.034 0.000 2.814 64 V HA 0.036 4.155 4.120 -0.001 0.000 0.307 64 V C 0.392 176.513 176.094 0.045 0.000 1.089 64 V CA -0.375 61.955 62.300 0.051 0.000 1.212 64 V CB -0.365 31.535 31.823 0.128 0.000 0.912 64 V HN 0.680 nan 8.190 nan 0.000 0.497 65 K N 3.165 123.597 120.400 0.052 0.000 2.285 65 K HA 0.401 4.720 4.320 -0.001 0.000 0.286 65 K C -0.570 176.062 176.600 0.055 0.000 1.072 65 K CA -0.636 55.663 56.287 0.020 0.000 0.913 65 K CB 1.066 33.567 32.500 0.002 0.000 1.067 65 K HN 0.651 nan 8.250 nan 0.000 0.479 66 L N 6.099 127.302 121.223 -0.033 0.000 2.282 66 L HA 0.149 4.488 4.340 -0.001 0.000 0.287 66 L C 0.305 177.068 176.870 -0.177 0.000 1.075 66 L CA 0.366 55.077 54.840 -0.215 0.000 0.839 66 L CB 0.259 42.147 42.059 -0.286 0.000 1.219 66 L HN 0.730 nan 8.230 nan 0.000 0.434 67 L N 2.640 123.773 121.223 -0.150 0.000 2.131 67 L HA 0.224 4.563 4.340 -0.001 0.000 0.206 67 L C 0.267 177.092 176.870 -0.075 0.000 1.087 67 L CA 0.673 55.470 54.840 -0.073 0.000 0.767 67 L CB -0.122 41.928 42.059 -0.014 0.000 0.917 67 L HN 0.649 nan 8.230 nan 0.000 0.441 68 D N -2.269 118.054 120.400 -0.128 0.000 2.648 68 D HA 0.344 4.984 4.640 -0.001 0.000 0.244 68 D C -1.501 174.708 176.300 -0.151 0.000 1.244 68 D CA -0.234 53.714 54.000 -0.087 0.000 0.772 68 D CB 2.646 43.445 40.800 -0.002 0.000 1.379 68 D HN -0.386 nan 8.370 nan 0.000 0.428 69 V N 3.192 123.030 119.914 -0.126 0.000 2.409 69 V HA 0.460 4.579 4.120 -0.001 0.000 0.290 69 V C -0.180 175.808 176.094 -0.177 0.000 1.017 69 V CA -0.544 61.638 62.300 -0.196 0.000 0.841 69 V CB 1.352 33.028 31.823 -0.244 0.000 1.003 69 V HN 0.433 nan 8.190 nan 0.000 0.426 70 I N 5.223 125.728 120.570 -0.108 0.000 2.321 70 I HA 0.436 4.606 4.170 -0.001 0.000 0.291 70 I C -0.007 176.104 176.117 -0.011 0.000 0.998 70 I CA -0.585 60.711 61.300 -0.008 0.000 1.227 70 I CB 0.939 38.971 38.000 0.053 0.000 1.368 70 I HN 0.525 nan 8.210 nan 0.000 0.466 71 H N 4.590 123.699 119.070 0.065 0.000 2.487 71 H HA 0.516 5.071 4.556 -0.001 0.000 0.333 71 H C 0.028 175.397 175.328 0.068 0.000 1.114 71 H CA -0.022 56.057 56.048 0.052 0.000 1.310 71 H CB 1.945 31.721 29.762 0.023 0.000 1.462 71 H HN 0.660 nan 8.280 nan 0.000 0.516 72 T N -1.993 112.675 114.554 0.189 0.000 2.762 72 T HA 0.091 4.440 4.350 -0.001 0.000 0.301 72 T C 0.974 175.731 174.700 0.095 0.000 1.299 72 T CA -0.967 61.212 62.100 0.132 0.000 1.005 72 T CB 2.094 71.046 68.868 0.140 0.000 1.377 72 T HN 0.601 nan 8.240 nan 0.000 0.504 73 E N 0.439 120.679 120.200 0.065 0.000 2.077 73 E HA -0.133 4.216 4.350 -0.001 0.000 0.193 73 E C 0.757 177.378 176.600 0.034 0.000 0.989 73 E CA 1.554 57.980 56.400 0.044 0.000 0.800 73 E CB -0.022 29.697 29.700 0.032 0.000 0.746 73 E HN 0.603 nan 8.360 nan 0.000 0.452 74 N N 0.302 119.021 118.700 0.031 0.000 2.241 74 N HA 0.075 4.814 4.740 -0.001 0.000 0.238 74 N C -0.893 174.604 175.510 -0.021 0.000 1.244 74 N CA 0.034 53.090 53.050 0.009 0.000 0.880 74 N CB 1.045 39.537 38.487 0.009 0.000 1.179 74 N HN 0.083 nan 8.380 nan 0.000 0.513 75 K N 0.028 120.411 120.400 -0.029 0.000 2.546 75 K HA 0.405 4.725 4.320 -0.001 0.000 0.264 75 K C -1.762 174.744 176.600 -0.157 0.000 0.937 75 K CA -0.814 55.386 56.287 -0.144 0.000 0.833 75 K CB 2.086 34.451 32.500 -0.226 0.000 1.378 75 K HN -0.161 nan 8.250 nan 0.000 0.432 76 L N 2.718 123.777 121.223 -0.273 0.000 2.305 76 L HA 0.449 4.789 4.340 -0.001 0.000 0.284 76 L C -1.679 174.968 176.870 -0.372 0.000 1.013 76 L CA -0.462 54.231 54.840 -0.245 0.000 0.819 76 L CB 0.668 42.588 42.059 -0.232 0.000 1.227 76 L HN 0.564 nan 8.230 nan 0.000 0.417 77 Y N 5.127 125.329 120.300 -0.164 0.000 2.330 77 Y HA 0.511 5.060 4.550 -0.001 0.000 0.336 77 Y C -0.270 175.502 175.900 -0.214 0.000 1.036 77 Y CA -0.782 57.223 58.100 -0.158 0.000 1.125 77 Y CB 1.410 39.793 38.460 -0.127 0.000 1.194 77 Y HN 0.267 nan 8.280 nan 0.000 0.469 78 L N 4.769 125.948 121.223 -0.073 0.000 2.287 78 L HA 0.445 4.784 4.340 -0.001 0.000 0.287 78 L C -0.850 175.903 176.870 -0.195 0.000 1.022 78 L CA -0.833 53.882 54.840 -0.207 0.000 0.814 78 L CB 1.439 43.396 42.059 -0.170 0.000 1.217 78 L HN 0.403 nan 8.230 nan 0.000 0.420 79 V N 4.590 124.319 119.914 -0.308 0.000 2.294 79 V HA 0.361 4.480 4.120 -0.001 0.000 0.272 79 V C -0.052 175.884 176.094 -0.263 0.000 1.027 79 V CA -0.477 61.677 62.300 -0.244 0.000 0.823 79 V CB 0.665 32.333 31.823 -0.259 0.000 1.030 79 V HN 0.380 nan 8.190 nan 0.000 0.457 80 F N 2.417 122.359 119.950 -0.013 0.000 2.399 80 F HA 0.453 4.979 4.527 -0.001 0.000 0.328 80 F C 1.115 176.934 175.800 0.032 0.000 1.084 80 F CA -0.886 57.121 58.000 0.012 0.000 1.053 80 F CB 1.012 40.029 39.000 0.029 0.000 1.209 80 F HN 0.616 nan 8.300 nan 0.000 0.502 81 E N 1.143 121.478 120.200 0.226 0.000 2.438 81 E HA 0.031 4.380 4.350 -0.001 0.000 0.261 81 E C -1.232 175.484 176.600 0.192 0.000 1.103 81 E CA -0.355 56.146 56.400 0.169 0.000 0.959 81 E CB 0.636 30.396 29.700 0.100 0.000 0.958 81 E HN 0.514 nan 8.360 nan 0.000 0.447 82 F N 2.214 122.203 119.950 0.065 0.000 2.408 82 F HA 0.447 4.973 4.527 -0.001 0.000 0.344 82 F C -1.240 174.578 175.800 0.030 0.000 1.112 82 F CA -0.803 57.225 58.000 0.045 0.000 1.096 82 F CB 0.705 39.731 39.000 0.044 0.000 1.129 82 F HN 0.341 nan 8.300 nan 0.000 0.486 83 L N 6.254 126.835 121.223 -1.070 0.000 2.386 83 L HA 0.303 4.643 4.340 -0.001 0.000 0.271 83 L C 0.798 176.991 176.870 -1.128 0.000 0.993 83 L CA -0.819 53.541 54.840 -0.799 0.000 0.819 83 L CB 1.733 43.562 42.059 -0.384 0.000 1.294 83 L HN 0.758 nan 8.230 nan 0.000 0.414 84 H N 2.031 120.720 119.070 -0.635 0.000 2.268 84 H HA -0.205 4.350 4.556 -0.001 0.000 0.288 84 H C 0.417 175.620 175.328 -0.208 0.000 1.088 84 H CA 2.657 58.539 56.048 -0.276 0.000 1.182 84 H CB 0.348 30.055 29.762 -0.091 0.000 1.348 84 H HN 0.677 nan 8.280 nan 0.000 0.499 85 Q N -0.171 119.563 119.800 -0.110 0.000 2.814 85 Q HA 0.251 4.590 4.340 -0.001 0.000 0.322 85 Q C -1.447 174.499 176.000 -0.091 0.000 0.888 85 Q CA -0.666 55.077 55.803 -0.101 0.000 0.768 85 Q CB 1.787 30.533 28.738 0.013 0.000 1.443 85 Q HN 0.383 nan 8.270 nan 0.000 0.497 86 D N -0.189 120.179 120.400 -0.054 0.000 2.332 86 D HA 0.173 4.812 4.640 -0.001 0.000 0.252 86 D C 0.641 176.955 176.300 0.024 0.000 1.050 86 D CA -0.774 53.193 54.000 -0.055 0.000 0.970 86 D CB 1.015 41.775 40.800 -0.067 0.000 1.141 86 D HN 0.622 nan 8.370 nan 0.000 0.485 87 L N -0.036 121.198 121.223 0.017 0.000 2.131 87 L HA -0.129 4.210 4.340 -0.001 0.000 0.210 87 L C 2.206 179.168 176.870 0.153 0.000 1.092 87 L CA 1.055 55.969 54.840 0.124 0.000 0.759 87 L CB -0.201 41.895 42.059 0.062 0.000 0.903 87 L HN 0.484 nan 8.230 nan 0.000 0.435 88 K N 0.554 121.000 120.400 0.078 0.000 2.002 88 K HA -0.221 4.098 4.320 -0.001 0.000 0.209 88 K C 2.036 178.690 176.600 0.091 0.000 1.048 88 K CA 1.581 57.913 56.287 0.077 0.000 0.930 88 K CB -0.049 32.476 32.500 0.041 0.000 0.714 88 K HN 0.327 nan 8.250 nan 0.000 0.438 89 K N -0.510 119.945 120.400 0.091 0.000 2.057 89 K HA -0.153 4.166 4.320 -0.001 0.000 0.207 89 K C 2.111 178.815 176.600 0.173 0.000 1.049 89 K CA 1.308 57.658 56.287 0.104 0.000 0.931 89 K CB -0.292 32.258 32.500 0.084 0.000 0.714 89 K HN 0.064 nan 8.250 nan 0.000 0.440 90 F N 1.591 121.576 119.950 0.057 0.000 2.186 90 F HA -0.113 4.413 4.527 -0.001 0.000 0.299 90 F C 2.042 177.891 175.800 0.081 0.000 1.090 90 F CA 1.323 59.372 58.000 0.082 0.000 1.307 90 F CB -0.155 38.911 39.000 0.109 0.000 1.019 90 F HN -0.072 nan 8.300 nan 0.000 0.489 91 M N -0.111 119.496 119.600 0.012 0.000 2.086 91 M HA -0.221 4.258 4.480 -0.001 0.000 0.261 91 M C 1.772 178.013 176.300 -0.098 0.000 1.067 91 M CA 1.888 57.133 55.300 -0.091 0.000 1.116 91 M CB -0.496 32.123 32.600 0.032 0.000 1.348 91 M HN -0.036 nan 8.290 nan 0.000 0.407 92 D N 0.186 120.571 120.400 -0.024 0.000 2.178 92 D HA -0.066 4.573 4.640 -0.001 0.000 0.202 92 D C 1.782 178.063 176.300 -0.031 0.000 0.974 92 D CA 1.436 55.429 54.000 -0.012 0.000 0.841 92 D CB -0.111 40.703 40.800 0.023 0.000 0.953 92 D HN 0.358 nan 8.370 nan 0.000 0.478 93 A N -0.145 122.649 122.820 -0.043 0.000 2.169 93 A HA 0.052 4.371 4.320 -0.001 0.000 0.212 93 A C 2.046 179.577 177.584 -0.089 0.000 1.153 93 A CA 0.647 52.665 52.037 -0.032 0.000 0.756 93 A CB 0.218 19.235 19.000 0.029 0.000 0.813 93 A HN 0.067 nan 8.150 nan 0.000 0.471 94 S N -0.697 114.883 115.700 -0.200 0.000 2.540 94 S HA 0.464 4.934 4.470 -0.001 0.000 0.222 94 S C 0.920 175.434 174.600 -0.144 0.000 1.008 94 S CA 0.142 58.203 58.200 -0.231 0.000 0.939 94 S CB 0.174 63.064 63.200 -0.517 0.000 0.865 94 S HN 0.698 nan 8.310 nan 0.000 0.499 95 A N 1.530 124.286 122.820 -0.107 0.000 2.520 95 A HA 0.517 4.836 4.320 -0.001 0.000 0.235 95 A C 0.917 178.470 177.584 -0.051 0.000 1.065 95 A CA 0.442 52.439 52.037 -0.067 0.000 0.764 95 A CB -0.112 18.862 19.000 -0.042 0.000 1.002 95 A HN 0.865 nan 8.150 nan 0.000 0.502 96 L N 0.765 121.961 121.223 -0.044 0.000 2.681 96 L HA -0.258 4.081 4.340 -0.001 0.000 0.468 96 L C 1.756 178.604 176.870 -0.037 0.000 2.593 96 L CA 3.815 58.634 54.840 -0.034 0.000 2.807 96 L CB -1.509 40.535 42.059 -0.024 0.000 2.072 96 L HN 1.334 nan 8.230 nan 0.000 0.824 97 T N 0.021 114.551 114.554 -0.040 0.000 2.904 97 T HA 0.441 4.790 4.350 -0.001 0.000 0.267 97 T C 1.387 176.058 174.700 -0.048 0.000 1.059 97 T CA 1.639 63.716 62.100 -0.039 0.000 1.137 97 T CB -0.942 67.908 68.868 -0.030 0.000 0.879 97 T HN 2.440 nan 8.240 nan 0.000 0.467 98 G N 0.998 109.759 108.800 -0.064 0.000 2.981 98 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.686 98 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.686 98 G C -0.499 174.357 174.900 -0.074 0.000 1.068 98 G CA -0.429 44.632 45.100 -0.066 0.000 0.806 98 G HN 0.710 nan 8.290 nan 0.000 0.568 99 I N 4.118 124.636 120.570 -0.087 0.000 2.618 99 I HA 0.148 4.317 4.170 -0.001 0.000 0.284 99 I C -1.302 174.811 176.117 -0.007 0.000 1.146 99 I CA -1.349 59.914 61.300 -0.062 0.000 1.425 99 I CB 0.747 38.738 38.000 -0.014 0.000 1.383 99 I HN 0.302 nan 8.210 nan 0.000 0.562 100 P HA -0.025 nan 4.420 nan 0.000 0.269 100 P C 0.616 177.920 177.300 0.007 0.000 1.209 100 P CA -0.415 62.685 63.100 0.000 0.000 0.776 100 P CB 0.676 32.375 31.700 -0.002 0.000 0.876 101 L N 4.117 125.350 121.223 0.016 0.000 2.093 101 L HA -0.035 4.304 4.340 -0.001 0.000 0.208 101 L C -0.854 176.031 176.870 0.024 0.000 1.085 101 L CA 2.350 57.218 54.840 0.047 0.000 0.755 101 L CB -2.366 39.724 42.059 0.053 0.000 0.904 101 L HN 0.333 nan 8.230 nan 0.000 0.435 102 P HA -0.158 nan 4.420 nan 0.000 0.218 102 P C 1.854 179.113 177.300 -0.068 0.000 1.149 102 P CA 0.928 63.995 63.100 -0.055 0.000 0.817 102 P CB 0.096 31.762 31.700 -0.056 0.000 0.785 103 L N -1.169 120.002 121.223 -0.087 0.000 2.131 103 L HA -0.003 4.336 4.340 -0.001 0.000 0.206 103 L C 2.123 178.851 176.870 -0.237 0.000 1.087 103 L CA 1.328 56.033 54.840 -0.225 0.000 0.767 103 L CB -0.975 40.922 42.059 -0.269 0.000 0.917 103 L HN -0.148 nan 8.230 nan 0.000 0.441 104 I N -0.214 120.337 120.570 -0.033 0.000 2.118 104 I HA -0.388 3.781 4.170 -0.001 0.000 0.241 104 I C 2.562 178.791 176.117 0.187 0.000 1.070 104 I CA 1.867 63.248 61.300 0.135 0.000 1.327 104 I CB -0.409 37.737 38.000 0.243 0.000 1.034 104 I HN 0.292 nan 8.210 nan 0.000 0.405 105 K N 0.351 120.844 120.400 0.157 0.000 2.097 105 K HA -0.223 4.096 4.320 -0.001 0.000 0.206 105 K C 2.332 179.054 176.600 0.203 0.000 1.049 105 K CA 1.845 58.228 56.287 0.160 0.000 0.933 105 K CB -0.111 32.296 32.500 -0.155 0.000 0.717 105 K HN 0.187 nan 8.250 nan 0.000 0.442 106 S N -0.524 115.236 115.700 0.099 0.000 2.368 106 S HA -0.133 4.337 4.470 -0.001 0.000 0.224 106 S C 1.876 176.663 174.600 0.311 0.000 1.029 106 S CA 0.771 59.061 58.200 0.149 0.000 0.988 106 S CB -0.334 62.896 63.200 0.051 0.000 0.838 106 S HN 0.381 nan 8.310 nan 0.000 0.462 107 Y N 1.301 121.671 120.300 0.116 0.000 2.145 107 Y HA 0.002 4.551 4.550 -0.001 0.000 0.286 107 Y C 2.362 178.306 175.900 0.073 0.000 1.145 107 Y CA 0.698 58.848 58.100 0.083 0.000 1.148 107 Y CB -1.382 37.132 38.460 0.090 0.000 0.981 107 Y HN 0.319 nan 8.280 nan 0.000 0.507 108 L N -0.649 120.731 121.223 0.261 0.000 2.079 108 L HA -0.227 4.112 4.340 -0.001 0.000 0.210 108 L C 2.226 179.152 176.870 0.094 0.000 1.081 108 L CA 1.533 56.456 54.840 0.139 0.000 0.752 108 L CB -1.142 40.933 42.059 0.027 0.000 0.896 108 L HN 0.121 nan 8.230 nan 0.000 0.433 109 F N 0.045 119.932 119.950 -0.106 0.000 2.171 109 F HA -0.213 4.314 4.527 -0.001 0.000 0.300 109 F C 2.413 178.064 175.800 -0.248 0.000 1.090 109 F CA 1.922 59.627 58.000 -0.492 0.000 1.293 109 F CB -0.292 38.442 39.000 -0.443 0.000 1.013 109 F HN 0.246 nan 8.300 nan 0.000 0.486 110 Q N 0.006 119.773 119.800 -0.055 0.000 2.020 110 Q HA -0.122 4.217 4.340 -0.001 0.000 0.198 110 Q C 2.378 178.300 176.000 -0.129 0.000 0.974 110 Q CA 1.662 57.400 55.803 -0.110 0.000 0.829 110 Q CB -0.355 28.395 28.738 0.020 0.000 0.894 110 Q HN 0.424 nan 8.270 nan 0.000 0.433 111 L N 0.566 121.736 121.223 -0.088 0.000 2.129 111 L HA -0.240 4.099 4.340 -0.001 0.000 0.212 111 L C 2.209 179.001 176.870 -0.130 0.000 1.087 111 L CA 1.014 55.795 54.840 -0.099 0.000 0.757 111 L CB -0.376 41.642 42.059 -0.068 0.000 0.896 111 L HN 0.271 nan 8.230 nan 0.000 0.434 112 L N -1.290 119.836 121.223 -0.162 0.000 2.313 112 L HA -0.137 4.202 4.340 -0.001 0.000 0.214 112 L C 2.509 179.247 176.870 -0.220 0.000 1.119 112 L CA 0.701 55.443 54.840 -0.163 0.000 0.809 112 L CB -0.187 41.778 42.059 -0.157 0.000 0.933 112 L HN 0.300 nan 8.230 nan 0.000 0.449 113 Q N -0.511 119.112 119.800 -0.295 0.000 2.137 113 Q HA -0.074 4.265 4.340 -0.001 0.000 0.198 113 Q C 2.246 178.037 176.000 -0.349 0.000 0.960 113 Q CA 1.212 56.851 55.803 -0.273 0.000 0.847 113 Q CB -0.120 28.455 28.738 -0.273 0.000 0.915 113 Q HN 0.537 nan 8.270 nan 0.000 0.448 114 G N 0.661 109.295 108.800 -0.277 0.000 2.402 114 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.216 114 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.216 114 G C 1.339 176.111 174.900 -0.214 0.000 1.162 114 G CA 0.239 45.157 45.100 -0.305 0.000 0.777 114 G HN 0.218 nan 8.290 nan 0.000 0.539 115 L N 0.448 121.554 121.223 -0.195 0.000 2.027 115 L HA -0.009 4.330 4.340 -0.001 0.000 0.206 115 L C 3.353 180.028 176.870 -0.325 0.000 1.074 115 L CA 1.308 55.984 54.840 -0.273 0.000 0.745 115 L CB -0.427 41.485 42.059 -0.245 0.000 0.898 115 L HN 0.339 nan 8.230 nan 0.000 0.433 116 A N -0.443 122.277 122.820 -0.166 0.000 1.908 116 A HA -0.315 4.004 4.320 -0.001 0.000 0.218 116 A C 2.104 179.696 177.584 0.014 0.000 1.181 116 A CA 1.785 53.796 52.037 -0.042 0.000 0.627 116 A CB -0.931 18.056 19.000 -0.022 0.000 0.818 116 A HN 0.464 nan 8.150 nan 0.000 0.445 117 F N 0.201 120.030 119.950 -0.202 0.000 2.146 117 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 117 F C 2.537 178.358 175.800 0.035 0.000 1.096 117 F CA 1.696 59.623 58.000 -0.122 0.000 1.275 117 F CB -0.362 38.358 39.000 -0.467 0.000 1.008 117 F HN 0.322 nan 8.300 nan 0.000 0.480 118 C N -0.220 119.168 119.300 0.147 0.000 2.413 118 C HA -0.231 4.229 4.460 -0.001 0.000 0.276 118 C C 2.619 177.755 174.990 0.245 0.000 1.236 118 C CA 1.697 60.825 59.018 0.182 0.000 1.735 118 C CB -1.786 26.055 27.740 0.168 0.000 2.031 118 C HN 0.541 nan 8.230 nan 0.000 0.474 119 H N 0.739 119.939 119.070 0.217 0.000 2.395 119 H HA -0.091 4.464 4.556 -0.001 0.000 0.299 119 H C 2.331 177.743 175.328 0.140 0.000 1.070 119 H CA 1.423 57.638 56.048 0.279 0.000 1.356 119 H CB -0.089 29.816 29.762 0.238 0.000 1.401 119 H HN 0.571 nan 8.280 nan 0.000 0.524 120 S N 0.189 115.973 115.700 0.141 0.000 2.660 120 S HA -0.066 4.404 4.470 -0.001 0.000 0.223 120 S C 0.430 174.766 174.600 -0.440 0.000 0.963 120 S CA 0.387 58.525 58.200 -0.102 0.000 0.932 120 S CB -0.223 62.899 63.200 -0.130 0.000 0.775 120 S HN 0.479 nan 8.310 nan 0.000 0.531 121 H N 1.358 120.307 119.070 -0.201 0.000 2.475 121 H HA 0.362 4.917 4.556 -0.001 0.000 0.276 121 H C 0.490 175.679 175.328 -0.230 0.000 1.126 121 H CA -0.206 55.708 56.048 -0.224 0.000 1.023 121 H CB 0.232 29.845 29.762 -0.249 0.000 1.669 121 H HN 0.470 nan 8.280 nan 0.000 0.573 122 R N -1.625 118.671 120.500 -0.340 0.000 3.627 122 R HA -0.159 4.180 4.340 -0.001 0.000 0.281 122 R C -1.410 174.572 176.300 -0.530 0.000 1.140 122 R CA 0.705 56.236 56.100 -0.948 0.000 0.761 122 R CB -3.268 26.515 30.300 -0.861 0.000 1.181 122 R HN 0.125 nan 8.270 nan 0.000 0.472 123 V N 1.002 120.935 119.914 0.031 0.000 2.435 123 V HA 0.492 4.611 4.120 -0.001 0.000 0.290 123 V C 0.336 176.771 176.094 0.568 0.000 1.030 123 V CA -0.880 61.591 62.300 0.285 0.000 0.881 123 V CB 1.759 33.755 31.823 0.288 0.000 0.983 123 V HN 0.327 nan 8.190 nan 0.000 0.445 124 L N 4.350 125.873 121.223 0.500 0.000 2.313 124 L HA 0.456 4.795 4.340 -0.001 0.000 0.283 124 L C 1.068 178.054 176.870 0.194 0.000 1.013 124 L CA -0.314 54.747 54.840 0.368 0.000 0.816 124 L CB 1.489 43.661 42.059 0.190 0.000 1.236 124 L HN 0.821 nan 8.230 nan 0.000 0.419 125 H N 5.559 124.664 119.070 0.058 0.000 2.284 125 H HA -0.009 4.547 4.556 -0.001 0.000 0.304 125 H C 0.800 176.041 175.328 -0.144 0.000 1.069 125 H CA 1.950 57.904 56.048 -0.156 0.000 1.327 125 H CB 0.610 30.198 29.762 -0.290 0.000 1.387 125 H HN 0.765 nan 8.280 nan 0.000 0.498 126 R N -0.676 119.887 120.500 0.106 0.000 3.653 126 R HA -0.170 4.170 4.340 -0.001 0.000 0.485 126 R C -0.663 175.708 176.300 0.119 0.000 0.840 126 R CA 1.203 57.308 56.100 0.008 0.000 1.409 126 R CB -1.255 28.918 30.300 -0.212 0.000 2.089 126 R HN 0.425 nan 8.270 nan 0.000 0.482 127 D N 0.087 120.650 120.400 0.273 0.000 3.118 127 D HA 0.224 4.863 4.640 -0.001 0.000 0.352 127 D C -0.716 175.677 176.300 0.156 0.000 1.498 127 D CA -0.187 53.928 54.000 0.192 0.000 0.759 127 D CB 0.366 41.213 40.800 0.078 0.000 1.251 127 D HN 0.114 nan 8.370 nan 0.000 0.504 128 L N 1.930 123.159 121.223 0.011 0.000 2.410 128 L HA 0.310 4.649 4.340 -0.001 0.000 0.273 128 L C 0.441 177.166 176.870 -0.241 0.000 1.152 128 L CA 0.482 55.171 54.840 -0.252 0.000 0.855 128 L CB 0.425 42.318 42.059 -0.278 0.000 1.129 128 L HN 0.150 nan 8.230 nan 0.000 0.463 129 K N 2.345 122.531 120.400 -0.357 0.000 2.610 129 K HA 0.354 4.673 4.320 -0.001 0.000 0.278 129 K C -2.874 173.478 176.600 -0.413 0.000 0.964 129 K CA -1.492 54.401 56.287 -0.657 0.000 0.859 129 K CB 1.516 33.672 32.500 -0.574 0.000 1.434 129 K HN -0.061 nan 8.250 nan 0.000 0.410 130 P HA -0.281 nan 4.420 nan 0.000 0.217 130 P C 0.872 178.100 177.300 -0.120 0.000 1.158 130 P CA 1.755 64.756 63.100 -0.164 0.000 0.887 130 P CB 0.052 31.721 31.700 -0.053 0.000 0.792 131 Q N -1.310 118.419 119.800 -0.118 0.000 2.248 131 Q HA -0.160 4.180 4.340 -0.001 0.000 0.208 131 Q C 0.947 176.879 176.000 -0.114 0.000 0.984 131 Q CA 1.066 56.810 55.803 -0.098 0.000 0.875 131 Q CB -0.777 27.904 28.738 -0.094 0.000 0.910 131 Q HN 0.377 nan 8.270 nan 0.000 0.433 132 N N 0.086 118.707 118.700 -0.132 0.000 2.270 132 N HA 0.171 4.910 4.740 -0.001 0.000 0.198 132 N C -0.545 174.889 175.510 -0.127 0.000 1.117 132 N CA 0.293 53.273 53.050 -0.117 0.000 0.845 132 N CB 0.566 39.004 38.487 -0.082 0.000 0.980 132 N HN 0.162 nan 8.380 nan 0.000 0.486 133 L N 1.147 122.286 121.223 -0.141 0.000 2.305 133 L HA 0.503 4.843 4.340 -0.001 0.000 0.284 133 L C -0.451 176.326 176.870 -0.155 0.000 1.013 133 L CA -0.520 54.229 54.840 -0.151 0.000 0.819 133 L CB 1.812 43.773 42.059 -0.164 0.000 1.227 133 L HN -0.251 nan 8.230 nan 0.000 0.417 134 L N 5.140 126.261 121.223 -0.170 0.000 2.329 134 L HA 0.645 4.984 4.340 -0.001 0.000 0.279 134 L C -0.152 176.575 176.870 -0.237 0.000 1.014 134 L CA -0.713 54.013 54.840 -0.190 0.000 0.814 134 L CB 2.105 44.050 42.059 -0.191 0.000 1.257 134 L HN 0.582 nan 8.230 nan 0.000 0.424 135 I N 0.026 120.447 120.570 -0.248 0.000 2.797 135 I HA 0.633 4.803 4.170 -0.001 0.000 0.307 135 I C -0.970 175.027 176.117 -0.200 0.000 1.033 135 I CA -0.672 60.455 61.300 -0.288 0.000 1.071 135 I CB 2.154 39.925 38.000 -0.381 0.000 1.255 135 I HN 0.630 nan 8.210 nan 0.000 0.445 136 N N 1.037 119.638 118.700 -0.165 0.000 2.531 136 N HA 0.317 5.056 4.740 -0.001 0.000 0.290 136 N C 0.480 175.921 175.510 -0.115 0.000 1.257 136 N CA -0.146 52.841 53.050 -0.105 0.000 0.863 136 N CB 0.904 39.344 38.487 -0.079 0.000 1.320 136 N HN 0.740 nan 8.380 nan 0.000 0.538 137 T N -3.554 110.941 114.554 -0.097 0.000 3.072 137 T HA 0.036 4.386 4.350 -0.001 0.000 0.266 137 T C 0.323 174.976 174.700 -0.079 0.000 1.127 137 T CA 0.919 62.933 62.100 -0.144 0.000 1.107 137 T CB -0.245 68.545 68.868 -0.131 0.000 0.910 137 T HN 0.487 nan 8.240 nan 0.000 0.513 138 E N 0.941 121.114 120.200 -0.045 0.000 2.479 138 E HA 0.395 4.745 4.350 -0.001 0.000 0.193 138 E C 1.544 178.142 176.600 -0.002 0.000 1.049 138 E CA 0.436 56.824 56.400 -0.019 0.000 0.870 138 E CB -0.097 29.597 29.700 -0.010 0.000 0.944 138 E HN 0.623 nan 8.360 nan 0.000 0.492 139 G N -0.447 108.358 108.800 0.008 0.000 2.168 139 G HA2 -0.162 3.797 3.960 -0.001 0.000 0.197 139 G HA3 -0.162 3.797 3.960 -0.001 0.000 0.197 139 G C 0.408 175.386 174.900 0.131 0.000 0.997 139 G CA -0.110 45.038 45.100 0.080 0.000 0.658 139 G HN 0.500 nan 8.290 nan 0.000 0.513 140 A N -0.395 122.443 122.820 0.030 0.000 2.279 140 A HA 0.916 5.235 4.320 -0.001 0.000 0.303 140 A C -0.114 177.386 177.584 -0.140 0.000 1.108 140 A CA -0.047 51.980 52.037 -0.017 0.000 0.830 140 A CB 1.226 20.198 19.000 -0.047 0.000 1.106 140 A HN 1.427 nan 8.150 nan 0.000 0.493 141 I N -0.293 120.158 120.570 -0.199 0.000 2.802 141 I HA 0.552 4.721 4.170 -0.001 0.000 0.298 141 I C -1.197 174.805 176.117 -0.192 0.000 1.176 141 I CA -0.595 60.502 61.300 -0.339 0.000 1.025 141 I CB 1.978 39.575 38.000 -0.673 0.000 1.243 141 I HN 0.721 nan 8.210 nan 0.000 0.424 142 K N 6.868 127.166 120.400 -0.169 0.000 2.508 142 K HA 0.552 4.871 4.320 -0.001 0.000 0.260 142 K C -1.621 174.944 176.600 -0.060 0.000 0.949 142 K CA -0.874 55.361 56.287 -0.086 0.000 0.834 142 K CB 2.547 35.008 32.500 -0.065 0.000 1.365 142 K HN 0.460 nan 8.250 nan 0.000 0.437 143 L N 1.402 122.639 121.223 0.023 0.000 2.350 143 L HA 0.681 5.020 4.340 -0.001 0.000 0.275 143 L C 0.176 177.205 176.870 0.264 0.000 1.099 143 L CA -0.396 54.487 54.840 0.073 0.000 0.808 143 L CB 1.116 43.245 42.059 0.117 0.000 1.149 143 L HN 0.814 nan 8.230 nan 0.000 0.442 144 A N 0.876 123.829 122.820 0.222 0.000 2.525 144 A HA 0.582 4.901 4.320 -0.001 0.000 0.291 144 A C -0.936 176.813 177.584 0.275 0.000 1.268 144 A CA -0.471 51.731 52.037 0.274 0.000 0.712 144 A CB 0.978 19.978 19.000 -0.000 0.000 1.320 144 A HN 0.700 nan 8.150 nan 0.000 0.456 145 D N -1.213 119.274 120.400 0.144 0.000 2.927 145 D HA -0.136 4.503 4.640 -0.001 0.000 0.236 145 D C -0.492 175.806 176.300 -0.003 0.000 1.163 145 D CA 0.795 54.815 54.000 0.034 0.000 0.801 145 D CB -1.035 39.727 40.800 -0.062 0.000 0.975 145 D HN 0.422 nan 8.370 nan 0.000 0.413 146 F N -0.309 119.601 119.950 -0.066 0.000 2.676 146 F HA 0.246 4.772 4.527 -0.001 0.000 0.300 146 F C 2.275 178.008 175.800 -0.113 0.000 1.160 146 F CA 0.356 58.257 58.000 -0.164 0.000 1.401 146 F CB 0.288 39.274 39.000 -0.023 0.000 1.037 146 F HN 0.272 nan 8.300 nan 0.000 0.522 147 G N -0.218 108.596 108.800 0.023 0.000 2.470 147 G HA2 -0.154 3.805 3.960 -0.001 0.000 0.220 147 G HA3 -0.154 3.805 3.960 -0.001 0.000 0.220 147 G C 1.380 176.278 174.900 -0.002 0.000 1.121 147 G CA 0.530 45.649 45.100 0.031 0.000 0.766 147 G HN 0.414 nan 8.290 nan 0.000 0.553 148 L N 0.350 121.520 121.223 -0.088 0.000 2.808 148 L HA 0.435 4.774 4.340 -0.001 0.000 0.246 148 L C 1.381 178.188 176.870 -0.104 0.000 1.153 148 L CA -0.563 54.243 54.840 -0.057 0.000 0.956 148 L CB 0.344 42.374 42.059 -0.049 0.000 1.270 148 L HN 0.164 nan 8.230 nan 0.000 0.528 149 A N 0.836 123.573 122.820 -0.139 0.000 2.366 149 A HA 0.618 4.937 4.320 -0.001 0.000 0.249 149 A C 0.014 177.615 177.584 0.027 0.000 1.084 149 A CA 0.004 51.987 52.037 -0.091 0.000 0.794 149 A CB 0.391 19.400 19.000 0.015 0.000 1.034 149 A HN 0.189 nan 8.150 nan 0.000 0.491 150 R N -0.120 120.415 120.500 0.058 0.000 2.604 150 R HA 0.543 4.882 4.340 -0.001 0.000 0.281 150 R C -0.581 175.807 176.300 0.147 0.000 1.020 150 R CA -0.362 55.785 56.100 0.079 0.000 0.899 150 R CB 1.707 32.018 30.300 0.018 0.000 1.205 150 R HN 0.920 nan 8.270 nan 0.000 0.450 151 A N 3.111 125.995 122.820 0.107 0.000 2.450 151 A HA 0.321 4.641 4.320 -0.001 0.000 0.255 151 A C 0.199 177.850 177.584 0.111 0.000 1.096 151 A CA -0.149 51.926 52.037 0.062 0.000 0.778 151 A CB -0.439 18.569 19.000 0.012 0.000 1.031 151 A HN 0.639 nan 8.150 nan 0.000 0.494 152 F N 1.672 121.636 119.950 0.023 0.000 2.942 152 F HA 0.516 5.042 4.527 -0.001 0.000 0.324 152 F C 1.055 176.846 175.800 -0.014 0.000 1.265 152 F CA -0.535 57.465 58.000 0.001 0.000 1.255 152 F CB -0.184 38.815 39.000 -0.002 0.000 1.048 152 F HN 0.451 nan 8.300 nan 0.000 0.512 153 G N 0.289 109.051 108.800 -0.064 0.000 2.471 153 G HA2 0.088 4.047 3.960 -0.001 0.000 0.219 153 G HA3 0.088 4.047 3.960 -0.001 0.000 0.219 153 G C 0.202 175.101 174.900 -0.002 0.000 1.125 153 G CA 0.697 45.752 45.100 -0.074 0.000 0.775 153 G HN 0.335 nan 8.290 nan 0.000 0.548 154 V N 0.865 120.797 119.914 0.031 0.000 2.789 154 V HA 0.405 4.525 4.120 -0.001 0.000 0.311 154 V C -2.232 173.875 176.094 0.023 0.000 1.073 154 V CA -1.752 60.555 62.300 0.011 0.000 0.921 154 V CB 2.682 34.508 31.823 0.005 0.000 1.009 154 V HN -0.026 nan 8.190 nan 0.000 0.426 155 P HA 0.108 nan 4.420 nan 0.000 0.266 155 P C -0.859 176.430 177.300 -0.019 0.000 1.195 155 P CA 0.037 63.051 63.100 -0.143 0.000 0.768 155 P CB 0.338 31.696 31.700 -0.569 0.000 0.838 156 V N 4.363 124.340 119.914 0.106 0.000 2.406 156 V HA 0.238 4.358 4.120 -0.001 0.000 0.272 156 V C 0.968 177.266 176.094 0.341 0.000 1.043 156 V CA -0.386 62.028 62.300 0.190 0.000 0.915 156 V CB 0.473 32.389 31.823 0.155 0.000 0.988 156 V HN 0.452 nan 8.190 nan 0.000 0.466 157 R N 2.462 123.112 120.500 0.250 0.000 2.389 157 R HA 0.276 4.615 4.340 -0.001 0.000 0.295 157 R C 0.295 176.621 176.300 0.044 0.000 1.075 157 R CA -0.170 56.043 56.100 0.188 0.000 1.005 157 R CB 0.769 31.127 30.300 0.097 0.000 0.987 157 R HN 0.774 nan 8.270 nan 0.000 0.452 158 T N 3.338 117.836 114.554 -0.094 0.000 2.930 158 T HA 0.055 4.404 4.350 -0.001 0.000 0.306 158 T C -0.555 174.089 174.700 -0.093 0.000 1.045 158 T CA 0.322 62.284 62.100 -0.230 0.000 1.134 158 T CB 0.106 68.743 68.868 -0.385 0.000 0.961 158 T HN 0.218 nan 8.240 nan 0.000 0.545 159 Y N 1.471 121.812 120.300 0.068 0.000 2.304 159 Y HA 0.177 4.726 4.550 -0.001 0.000 0.327 159 Y C 1.937 177.800 175.900 -0.062 0.000 1.209 159 Y CA -0.735 57.388 58.100 0.038 0.000 1.299 159 Y CB 0.324 38.839 38.460 0.092 0.000 1.249 159 Y HN 0.575 nan 8.280 nan 0.000 0.519 160 T N 1.962 116.577 114.554 0.102 0.000 4.210 160 T HA 0.094 4.444 4.350 -0.001 0.000 0.229 160 T C -1.083 173.536 174.700 -0.135 0.000 0.813 160 T CA -0.054 61.975 62.100 -0.118 0.000 0.888 160 T CB -1.492 67.348 68.868 -0.046 0.000 1.327 160 T HN 0.623 nan 8.240 nan 0.000 0.739 161 H N 0.262 119.391 119.070 0.099 0.000 4.624 161 H HA -0.087 4.468 4.556 -0.001 0.000 0.308 161 H C -0.434 174.916 175.328 0.037 0.000 0.677 161 H CA -0.228 55.859 56.048 0.065 0.000 0.838 161 H CB -0.709 29.074 29.762 0.035 0.000 1.079 161 H HN 0.810 nan 8.280 nan 0.000 0.326 162 E N 0.895 121.196 120.200 0.168 0.000 2.339 162 E HA 0.601 4.950 4.350 -0.001 0.000 0.262 162 E C 0.261 176.880 176.600 0.032 0.000 0.934 162 E CA -1.022 55.401 56.400 0.039 0.000 0.802 162 E CB 2.608 32.314 29.700 0.010 0.000 1.275 162 E HN 0.245 nan 8.360 nan 0.000 0.427 163 V N -0.092 119.814 119.914 -0.013 0.000 2.306 163 V HA 0.385 4.504 4.120 -0.001 0.000 0.286 163 V C -0.336 175.749 176.094 -0.014 0.000 1.404 163 V CA -0.244 62.048 62.300 -0.014 0.000 1.467 163 V CB -0.366 31.440 31.823 -0.027 0.000 1.459 163 V HN 0.487 nan 8.190 nan 0.000 0.518 164 V N 0.795 120.715 119.914 0.010 0.000 3.040 164 V HA 0.762 4.881 4.120 -0.001 0.000 0.312 164 V C 0.334 176.433 176.094 0.008 0.000 1.115 164 V CA 0.038 62.341 62.300 0.005 0.000 0.998 164 V CB 1.464 33.308 31.823 0.034 0.000 1.042 164 V HN 0.741 nan 8.190 nan 0.000 0.433 165 T N 1.847 116.378 114.554 -0.039 0.000 2.934 165 T HA 0.224 4.573 4.350 -0.001 0.000 0.306 165 T C 0.685 175.414 174.700 0.050 0.000 1.042 165 T CA 0.513 62.557 62.100 -0.094 0.000 1.145 165 T CB 0.073 68.745 68.868 -0.327 0.000 0.982 165 T HN 0.751 nan 8.240 nan 0.000 0.544 166 L N 2.518 123.810 121.223 0.115 0.000 2.585 166 L HA 0.247 4.586 4.340 -0.001 0.000 0.226 166 L C 1.725 178.784 176.870 0.314 0.000 1.113 166 L CA -0.504 54.466 54.840 0.216 0.000 0.876 166 L CB -0.246 41.926 42.059 0.187 0.000 1.072 166 L HN 0.652 nan 8.230 nan 0.000 0.468 167 W N 0.279 121.568 121.300 -0.019 0.000 2.364 167 W HA -0.178 4.482 4.660 -0.001 0.000 0.281 167 W C 1.354 177.676 176.519 -0.328 0.000 1.219 167 W CA 0.664 57.842 57.345 -0.278 0.000 1.220 167 W CB -0.876 28.196 29.460 -0.647 0.000 1.127 167 W HN 0.217 nan 8.180 nan 0.000 0.556 168 Y N -0.891 119.683 120.300 0.456 0.000 2.696 168 Y HA 0.300 4.849 4.550 -0.001 0.000 0.260 168 Y C 0.895 177.072 175.900 0.461 0.000 1.165 168 Y CA -0.808 57.549 58.100 0.429 0.000 1.189 168 Y CB -0.388 38.247 38.460 0.291 0.000 1.180 168 Y HN -0.340 nan 8.280 nan 0.000 0.538 169 R N 1.762 122.543 120.500 0.469 0.000 2.297 169 R HA 0.690 5.029 4.340 -0.001 0.000 0.308 169 R C 0.025 176.362 176.300 0.061 0.000 1.029 169 R CA -0.346 55.934 56.100 0.299 0.000 0.929 169 R CB 0.597 31.025 30.300 0.214 0.000 1.046 169 R HN 0.225 nan 8.270 nan 0.000 0.461 170 A N 5.962 128.690 122.820 -0.154 0.000 2.425 170 A HA 0.251 4.570 4.320 -0.001 0.000 0.242 170 A C -1.669 175.573 177.584 -0.569 0.000 1.077 170 A CA -1.226 50.317 52.037 -0.822 0.000 0.781 170 A CB 0.137 18.904 19.000 -0.389 0.000 1.020 170 A HN 0.839 nan 8.150 nan 0.000 0.494 171 P HA -0.087 nan 4.420 nan 0.000 0.225 171 P C 0.444 177.809 177.300 0.109 0.000 1.156 171 P CA 1.061 64.041 63.100 -0.200 0.000 0.787 171 P CB 0.212 31.879 31.700 -0.055 0.000 0.802 172 E N 0.442 120.712 120.200 0.116 0.000 2.110 172 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 172 E C 2.179 178.830 176.600 0.085 0.000 0.988 172 E CA 0.957 57.520 56.400 0.270 0.000 0.804 172 E CB -1.116 28.700 29.700 0.194 0.000 0.745 172 E HN 0.293 nan 8.360 nan 0.000 0.458 173 I N 0.473 121.034 120.570 -0.014 0.000 2.142 173 I HA -0.252 3.917 4.170 -0.001 0.000 0.240 173 I C 2.134 178.257 176.117 0.009 0.000 1.078 173 I CA 1.047 62.311 61.300 -0.060 0.000 1.343 173 I CB -0.248 37.721 38.000 -0.052 0.000 1.046 173 I HN 0.073 nan 8.210 nan 0.000 0.405 174 L N 0.157 121.401 121.223 0.035 0.000 2.187 174 L HA -0.186 4.153 4.340 -0.001 0.000 0.213 174 L C 2.018 178.954 176.870 0.109 0.000 1.100 174 L CA 1.094 55.976 54.840 0.070 0.000 0.765 174 L CB -0.303 41.772 42.059 0.027 0.000 0.904 174 L HN 0.311 nan 8.230 nan 0.000 0.437 175 L N -0.675 120.618 121.223 0.117 0.000 2.628 175 L HA 0.235 4.574 4.340 -0.001 0.000 0.229 175 L C 1.057 177.969 176.870 0.069 0.000 1.137 175 L CA 0.301 55.221 54.840 0.133 0.000 0.909 175 L CB -0.069 42.073 42.059 0.139 0.000 1.137 175 L HN 0.399 nan 8.230 nan 0.000 0.470 176 G N 0.801 109.623 108.800 0.037 0.000 2.203 176 G HA2 -0.252 3.707 3.960 -0.001 0.000 0.231 176 G HA3 -0.252 3.707 3.960 -0.001 0.000 0.231 176 G C 0.273 175.131 174.900 -0.069 0.000 1.058 176 G CA -0.112 44.975 45.100 -0.022 0.000 0.781 176 G HN 0.424 nan 8.290 nan 0.000 0.496 177 C N -1.026 118.233 119.300 -0.069 0.000 2.657 177 C HA 0.725 5.184 4.460 -0.001 0.000 0.404 177 C C 1.908 176.783 174.990 -0.193 0.000 1.291 177 C CA 0.073 59.036 59.018 -0.091 0.000 2.218 177 C CB 1.336 29.061 27.740 -0.025 0.000 2.687 177 C HN 0.564 nan 8.230 nan 0.000 0.634 178 K N 0.175 120.418 120.400 -0.261 0.000 2.228 178 K HA 0.087 4.406 4.320 -0.001 0.000 0.202 178 K C -0.427 175.838 176.600 -0.558 0.000 1.051 178 K CA 0.987 56.986 56.287 -0.481 0.000 0.960 178 K CB 0.062 32.140 32.500 -0.703 0.000 0.743 178 K HN 0.799 nan 8.250 nan 0.000 0.458 179 Y N -1.195 119.041 120.300 -0.108 0.000 2.512 179 Y HA 0.286 4.836 4.550 -0.001 0.000 0.348 179 Y C -0.549 175.281 175.900 -0.116 0.000 0.990 179 Y CA -1.424 56.626 58.100 -0.083 0.000 1.033 179 Y CB 0.840 39.288 38.460 -0.020 0.000 1.259 179 Y HN -0.156 nan 8.280 nan 0.000 0.461 180 Y N 0.916 121.282 120.300 0.110 0.000 2.299 180 Y HA 0.466 5.015 4.550 -0.001 0.000 0.335 180 Y C 0.810 176.671 175.900 -0.064 0.000 1.287 180 Y CA 0.368 58.474 58.100 0.010 0.000 1.424 180 Y CB 1.280 39.727 38.460 -0.020 0.000 1.326 180 Y HN 0.613 nan 8.280 nan 0.000 0.567 181 S N -1.982 113.754 115.700 0.059 0.000 2.671 181 S HA 0.217 4.687 4.470 -0.001 0.000 0.277 181 S C 0.487 174.948 174.600 -0.232 0.000 1.165 181 S CA -0.208 57.892 58.200 -0.166 0.000 0.822 181 S CB 0.927 64.064 63.200 -0.105 0.000 1.150 181 S HN 0.717 nan 8.310 nan 0.000 0.479 182 T N -0.903 113.382 114.554 -0.449 0.000 2.929 182 T HA 0.004 4.353 4.350 -0.001 0.000 0.271 182 T C 2.005 176.586 174.700 -0.199 0.000 1.085 182 T CA 1.264 63.026 62.100 -0.563 0.000 1.125 182 T CB -1.004 67.251 68.868 -1.021 0.000 0.874 182 T HN 1.135 nan 8.240 nan 0.000 0.494 183 A N 1.819 124.583 122.820 -0.094 0.000 2.076 183 A HA 0.021 4.340 4.320 -0.001 0.000 0.220 183 A C 2.652 180.315 177.584 0.132 0.000 1.160 183 A CA 1.676 53.734 52.037 0.036 0.000 0.653 183 A CB -1.103 17.906 19.000 0.015 0.000 0.801 183 A HN 0.827 nan 8.150 nan 0.000 0.455 184 V N -2.468 117.523 119.914 0.128 0.000 2.667 184 V HA -0.144 3.975 4.120 -0.001 0.000 0.252 184 V C 1.598 177.857 176.094 0.276 0.000 1.065 184 V CA 2.269 64.701 62.300 0.221 0.000 1.083 184 V CB -0.634 31.349 31.823 0.266 0.000 0.692 184 V HN 0.371 nan 8.190 nan 0.000 0.468 185 D N 0.652 121.193 120.400 0.235 0.000 2.149 185 D HA -0.007 4.633 4.640 -0.001 0.000 0.201 185 D C 2.238 178.674 176.300 0.227 0.000 0.972 185 D CA 1.270 55.411 54.000 0.235 0.000 0.835 185 D CB -0.069 40.913 40.800 0.303 0.000 0.966 185 D HN 0.400 nan 8.370 nan 0.000 0.476 186 I N 0.570 121.288 120.570 0.248 0.000 2.179 186 I HA -0.236 3.934 4.170 -0.001 0.000 0.242 186 I C 2.397 178.657 176.117 0.240 0.000 1.088 186 I CA 0.842 62.272 61.300 0.217 0.000 1.357 186 I CB -1.007 37.113 38.000 0.199 0.000 1.051 186 I HN 0.285 nan 8.210 nan 0.000 0.409 187 W N 2.029 123.408 121.300 0.131 0.000 2.317 187 W HA -0.267 4.392 4.660 -0.001 0.000 0.318 187 W C 2.645 179.282 176.519 0.197 0.000 1.227 187 W CA 2.078 59.515 57.345 0.153 0.000 1.269 187 W CB -0.343 29.201 29.460 0.141 0.000 1.155 187 W HN 0.106 nan 8.180 nan 0.000 0.484 188 S N 1.131 117.076 115.700 0.408 0.000 2.353 188 S HA -0.233 4.236 4.470 -0.001 0.000 0.222 188 S C 1.711 176.413 174.600 0.171 0.000 1.035 188 S CA 1.695 60.090 58.200 0.325 0.000 1.025 188 S CB -0.849 62.510 63.200 0.266 0.000 0.902 188 S HN 0.109 nan 8.310 nan 0.000 0.440 189 L N 1.619 122.910 121.223 0.114 0.000 2.127 189 L HA -0.036 4.303 4.340 -0.001 0.000 0.211 189 L C 2.455 179.389 176.870 0.106 0.000 1.089 189 L CA 1.604 56.491 54.840 0.079 0.000 0.757 189 L CB -1.543 40.551 42.059 0.058 0.000 0.899 189 L HN 0.394 nan 8.230 nan 0.000 0.434 190 G N -1.789 107.047 108.800 0.060 0.000 2.421 190 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.216 190 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.216 190 G C 1.703 176.574 174.900 -0.048 0.000 1.171 190 G CA 0.939 46.052 45.100 0.022 0.000 0.775 190 G HN 0.466 nan 8.290 nan 0.000 0.543 191 C N 0.426 119.659 119.300 -0.112 0.000 2.413 191 C HA 0.018 4.478 4.460 -0.001 0.000 0.276 191 C C 2.827 177.864 174.990 0.079 0.000 1.248 191 C CA 0.482 59.455 59.018 -0.074 0.000 1.742 191 C CB -0.984 26.839 27.740 0.139 0.000 2.017 191 C HN 0.463 nan 8.230 nan 0.000 0.481 192 I N -0.139 120.538 120.570 0.178 0.000 2.394 192 I HA -0.158 4.012 4.170 -0.001 0.000 0.251 192 I C 2.448 178.685 176.117 0.200 0.000 1.136 192 I CA 1.174 62.578 61.300 0.174 0.000 1.425 192 I CB -0.518 37.533 38.000 0.086 0.000 1.079 192 I HN 0.244 nan 8.210 nan 0.000 0.425 193 F N 2.344 122.298 119.950 0.007 0.000 2.069 193 F HA -0.247 4.279 4.527 -0.001 0.000 0.298 193 F C 2.499 178.270 175.800 -0.048 0.000 1.113 193 F CA 1.482 59.484 58.000 0.004 0.000 1.214 193 F CB -0.921 38.067 39.000 -0.019 0.000 0.978 193 F HN 0.034 nan 8.300 nan 0.000 0.474 194 A N -0.119 122.595 122.820 -0.177 0.000 1.902 194 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 194 A C 2.271 179.732 177.584 -0.204 0.000 1.181 194 A CA 1.759 53.582 52.037 -0.358 0.000 0.623 194 A CB -1.105 17.625 19.000 -0.452 0.000 0.818 194 A HN 0.568 nan 8.150 nan 0.000 0.443 195 E N -0.684 119.459 120.200 -0.095 0.000 2.118 195 E HA -0.194 4.155 4.350 -0.001 0.000 0.195 195 E C 2.013 178.616 176.600 0.005 0.000 0.992 195 E CA 1.401 57.781 56.400 -0.035 0.000 0.804 195 E CB -0.190 29.556 29.700 0.077 0.000 0.741 195 E HN 0.665 nan 8.360 nan 0.000 0.458 196 M N -0.275 119.364 119.600 0.066 0.000 2.229 196 M HA -0.124 4.355 4.480 -0.001 0.000 0.264 196 M C 2.129 178.452 176.300 0.038 0.000 1.063 196 M CA 0.768 56.126 55.300 0.097 0.000 1.114 196 M CB 0.233 32.957 32.600 0.207 0.000 1.387 196 M HN 0.097 nan 8.290 nan 0.000 0.420 197 V N -0.206 119.697 119.914 -0.018 0.000 2.379 197 V HA -0.153 3.967 4.120 -0.001 0.000 0.243 197 V C 2.394 178.434 176.094 -0.091 0.000 1.035 197 V CA 2.173 64.434 62.300 -0.065 0.000 1.035 197 V CB -0.698 31.018 31.823 -0.178 0.000 0.673 197 V HN 0.572 nan 8.190 nan 0.000 0.457 198 T N -2.730 111.749 114.554 -0.126 0.000 3.107 198 T HA 0.078 4.427 4.350 -0.001 0.000 0.249 198 T C 1.023 175.664 174.700 -0.099 0.000 1.096 198 T CA 0.017 62.039 62.100 -0.129 0.000 1.012 198 T CB -0.145 68.616 68.868 -0.178 0.000 0.977 198 T HN 0.506 nan 8.240 nan 0.000 0.527 199 R N -0.071 120.386 120.500 -0.072 0.000 3.953 199 R HA -0.148 4.191 4.340 -0.001 0.000 0.340 199 R C 0.144 176.412 176.300 -0.053 0.000 1.195 199 R CA 0.905 56.973 56.100 -0.053 0.000 0.929 199 R CB -1.813 28.454 30.300 -0.056 0.000 1.402 199 R HN 0.546 nan 8.270 nan 0.000 0.540 200 R N 0.241 120.695 120.500 -0.077 0.000 2.668 200 R HA 0.574 4.913 4.340 -0.001 0.000 0.272 200 R C -1.205 175.013 176.300 -0.137 0.000 1.019 200 R CA 0.063 56.102 56.100 -0.101 0.000 0.894 200 R CB 1.812 32.032 30.300 -0.134 0.000 1.228 200 R HN 0.111 nan 8.270 nan 0.000 0.460 201 A N 4.046 126.768 122.820 -0.162 0.000 2.477 201 A HA 0.142 4.462 4.320 -0.001 0.000 0.246 201 A C 1.149 178.499 177.584 -0.389 0.000 1.078 201 A CA -0.310 51.588 52.037 -0.232 0.000 0.770 201 A CB 0.376 19.151 19.000 -0.376 0.000 1.011 201 A HN 0.865 nan 8.150 nan 0.000 0.494 202 L N 0.958 121.898 121.223 -0.471 0.000 2.005 202 L HA 0.030 4.369 4.340 -0.001 0.000 0.207 202 L C -0.053 176.348 176.870 -0.781 0.000 1.072 202 L CA 1.421 55.806 54.840 -0.759 0.000 0.744 202 L CB -0.127 41.227 42.059 -1.174 0.000 0.895 202 L HN 0.735 nan 8.230 nan 0.000 0.433 203 F N 0.594 120.355 119.950 -0.315 0.000 2.550 203 F HA 0.320 4.846 4.527 -0.001 0.000 0.348 203 F C -2.063 173.435 175.800 -0.502 0.000 1.219 203 F CA -3.090 54.739 58.000 -0.284 0.000 1.203 203 F CB 0.209 39.147 39.000 -0.103 0.000 1.436 203 F HN -0.032 nan 8.300 nan 0.000 0.541 204 P HA 0.134 nan 4.420 nan 0.000 0.244 204 P C 0.502 177.471 177.300 -0.552 0.000 1.769 204 P CA 0.219 62.503 63.100 -1.360 0.000 1.102 204 P CB 0.434 31.379 31.700 -1.259 0.000 1.937 205 G N 2.258 110.966 108.800 -0.155 0.000 2.380 205 G HA2 0.100 4.059 3.960 -0.001 0.000 0.262 205 G HA3 0.100 4.059 3.960 -0.001 0.000 0.262 205 G C 0.286 175.317 174.900 0.219 0.000 1.243 205 G CA -0.385 44.755 45.100 0.068 0.000 0.865 205 G HN 0.188 nan 8.290 nan 0.000 0.513 206 D N -0.143 120.328 120.400 0.119 0.000 2.348 206 D HA 0.128 4.768 4.640 -0.001 0.000 0.211 206 D C 1.383 177.727 176.300 0.072 0.000 0.998 206 D CA 0.926 55.002 54.000 0.127 0.000 0.873 206 D CB 0.427 41.269 40.800 0.070 0.000 0.925 206 D HN 0.506 nan 8.370 nan 0.000 0.524 207 S N -1.537 114.186 115.700 0.040 0.000 2.636 207 S HA 0.287 4.756 4.470 -0.001 0.000 0.268 207 S C 0.290 174.884 174.600 -0.011 0.000 1.159 207 S CA -0.887 57.313 58.200 -0.000 0.000 0.815 207 S CB 1.397 64.572 63.200 -0.041 0.000 1.130 207 S HN -0.157 nan 8.310 nan 0.000 0.471 208 E N -0.269 119.912 120.200 -0.032 0.000 2.110 208 E HA -0.073 4.276 4.350 -0.001 0.000 0.193 208 E C 1.621 178.189 176.600 -0.053 0.000 0.988 208 E CA 1.365 57.748 56.400 -0.027 0.000 0.804 208 E CB -0.218 29.461 29.700 -0.035 0.000 0.745 208 E HN 0.554 nan 8.360 nan 0.000 0.458 209 I N 1.323 121.840 120.570 -0.089 0.000 2.286 209 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 209 I C 1.445 177.415 176.117 -0.245 0.000 1.104 209 I CA 1.438 62.647 61.300 -0.152 0.000 1.397 209 I CB 0.006 37.886 38.000 -0.199 0.000 1.072 209 I HN -0.036 nan 8.210 nan 0.000 0.417 210 D N -0.123 120.158 120.400 -0.198 0.000 2.144 210 D HA -0.232 4.407 4.640 -0.001 0.000 0.199 210 D C 2.011 178.278 176.300 -0.054 0.000 0.984 210 D CA 1.121 55.035 54.000 -0.144 0.000 0.834 210 D CB -0.160 40.593 40.800 -0.079 0.000 0.955 210 D HN 0.388 nan 8.370 nan 0.000 0.465 211 Q N 0.665 120.434 119.800 -0.051 0.000 2.084 211 Q HA -0.064 4.275 4.340 -0.001 0.000 0.202 211 Q C 2.219 178.124 176.000 -0.158 0.000 0.978 211 Q CA 1.044 56.823 55.803 -0.041 0.000 0.844 211 Q CB -0.404 28.344 28.738 0.017 0.000 0.898 211 Q HN 0.280 nan 8.270 nan 0.000 0.426 212 L N -0.888 120.195 121.223 -0.233 0.000 2.093 212 L HA -0.102 4.237 4.340 -0.001 0.000 0.208 212 L C 1.960 178.311 176.870 -0.865 0.000 1.085 212 L CA 0.704 55.195 54.840 -0.581 0.000 0.755 212 L CB -0.351 41.325 42.059 -0.639 0.000 0.904 212 L HN 0.226 nan 8.230 nan 0.000 0.435 213 F N 0.186 119.742 119.950 -0.658 0.000 2.146 213 F HA -0.159 4.367 4.527 -0.001 0.000 0.298 213 F C 2.683 178.452 175.800 -0.052 0.000 1.096 213 F CA 1.175 59.005 58.000 -0.283 0.000 1.275 213 F CB -0.471 38.536 39.000 0.011 0.000 1.008 213 F HN -0.118 nan 8.300 nan 0.000 0.480 214 R N -0.028 120.527 120.500 0.091 0.000 2.120 214 R HA -0.126 4.213 4.340 -0.001 0.000 0.234 214 R C 2.171 178.483 176.300 0.020 0.000 1.123 214 R CA 1.216 57.369 56.100 0.088 0.000 0.975 214 R CB -0.413 29.941 30.300 0.089 0.000 0.866 214 R HN 0.290 nan 8.270 nan 0.000 0.446 215 I N -0.645 119.758 120.570 -0.277 0.000 2.286 215 I HA -0.212 3.958 4.170 -0.001 0.000 0.245 215 I C 1.315 177.460 176.117 0.045 0.000 1.104 215 I CA 0.781 61.794 61.300 -0.477 0.000 1.397 215 I CB -0.157 37.519 38.000 -0.540 0.000 1.072 215 I HN 0.064 nan 8.210 nan 0.000 0.417 216 F N 1.292 121.310 119.950 0.114 0.000 2.269 216 F HA -0.111 4.415 4.527 -0.001 0.000 0.301 216 F C 2.580 178.579 175.800 0.332 0.000 1.082 216 F CA 1.031 59.167 58.000 0.227 0.000 1.360 216 F CB -0.976 38.067 39.000 0.072 0.000 1.041 216 F HN 0.011 nan 8.300 nan 0.000 0.512 217 R N -0.713 119.994 120.500 0.345 0.000 2.090 217 R HA -0.056 4.283 4.340 -0.001 0.000 0.228 217 R C 1.973 178.304 176.300 0.051 0.000 1.110 217 R CA 1.705 57.809 56.100 0.007 0.000 0.973 217 R CB -0.788 29.418 30.300 -0.157 0.000 0.869 217 R HN 0.234 nan 8.270 nan 0.000 0.440 218 T N 1.070 115.719 114.554 0.158 0.000 2.901 218 T HA 0.105 4.454 4.350 -0.001 0.000 0.252 218 T C 1.754 176.573 174.700 0.199 0.000 1.035 218 T CA 0.658 62.849 62.100 0.151 0.000 1.142 218 T CB 0.129 69.149 68.868 0.253 0.000 0.869 218 T HN 0.097 nan 8.240 nan 0.000 0.442 219 L N 0.523 121.907 121.223 0.269 0.000 2.607 219 L HA 0.382 4.721 4.340 -0.001 0.000 0.228 219 L C 1.188 178.279 176.870 0.368 0.000 1.123 219 L CA -0.273 54.746 54.840 0.298 0.000 0.890 219 L CB -0.521 41.649 42.059 0.185 0.000 1.103 219 L HN 0.433 nan 8.230 nan 0.000 0.468 220 G N 0.452 109.469 108.800 0.362 0.000 2.733 220 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.686 220 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.686 220 G C -0.246 174.861 174.900 0.345 0.000 1.373 220 G CA -0.728 44.574 45.100 0.336 0.000 0.838 220 G HN -0.005 nan 8.290 nan 0.000 0.588 221 T N 4.131 118.762 114.554 0.129 0.000 2.834 221 T HA 0.504 4.853 4.350 -0.001 0.000 0.298 221 T C -1.588 172.989 174.700 -0.205 0.000 0.966 221 T CA -0.117 61.826 62.100 -0.263 0.000 1.141 221 T CB 1.200 69.738 68.868 -0.550 0.000 0.905 221 T HN 0.634 nan 8.240 nan 0.000 0.535 222 P HA 0.275 nan 4.420 nan 0.000 0.269 222 P C -0.793 176.405 177.300 -0.169 0.000 1.209 222 P CA -0.291 62.574 63.100 -0.390 0.000 0.776 222 P CB 0.507 31.819 31.700 -0.647 0.000 0.876 223 D N -1.137 119.213 120.400 -0.083 0.000 2.579 223 D HA 0.156 4.796 4.640 -0.001 0.000 0.257 223 D C 0.635 176.899 176.300 -0.060 0.000 1.176 223 D CA -0.704 53.245 54.000 -0.086 0.000 0.914 223 D CB 0.456 41.227 40.800 -0.050 0.000 1.431 223 D HN 0.078 nan 8.370 nan 0.000 0.454 224 E N -0.050 120.087 120.200 -0.105 0.000 2.267 224 E HA -0.085 4.264 4.350 -0.001 0.000 0.197 224 E C 1.735 178.341 176.600 0.010 0.000 0.998 224 E CA 0.524 56.876 56.400 -0.081 0.000 0.830 224 E CB 0.030 29.664 29.700 -0.110 0.000 0.751 224 E HN 0.374 nan 8.360 nan 0.000 0.491 225 V N 0.243 120.172 119.914 0.025 0.000 2.346 225 V HA -0.151 3.968 4.120 -0.001 0.000 0.244 225 V C 2.352 178.514 176.094 0.113 0.000 1.037 225 V CA 0.930 63.264 62.300 0.056 0.000 1.029 225 V CB -0.044 31.802 31.823 0.038 0.000 0.663 225 V HN 0.067 nan 8.190 nan 0.000 0.454 226 V N -1.502 118.494 119.914 0.135 0.000 2.548 226 V HA -0.096 4.023 4.120 -0.001 0.000 0.249 226 V C 0.585 176.888 176.094 0.348 0.000 1.055 226 V CA 1.189 63.611 62.300 0.203 0.000 1.065 226 V CB 0.045 31.984 31.823 0.193 0.000 0.681 226 V HN 0.725 nan 8.190 nan 0.000 0.462 227 W N 2.204 123.542 121.300 0.064 0.000 2.527 227 W HA 0.409 5.069 4.660 -0.001 0.000 0.293 227 W C -3.106 173.418 176.519 0.008 0.000 1.036 227 W CA -3.356 54.034 57.345 0.074 0.000 1.233 227 W CB 0.665 30.163 29.460 0.064 0.000 1.116 227 W HN 0.014 nan 8.180 nan 0.000 0.335 228 P HA 0.239 nan 4.420 nan 0.000 0.261 228 P C 0.922 178.222 177.300 -0.001 0.000 1.183 228 P CA 2.168 65.321 63.100 0.088 0.000 0.761 228 P CB 0.774 32.536 31.700 0.103 0.000 0.785 229 G N 1.712 110.410 108.800 -0.171 0.000 2.278 229 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.210 229 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.210 229 G C 0.891 175.510 174.900 -0.468 0.000 1.000 229 G CA 0.108 45.057 45.100 -0.252 0.000 0.635 229 G HN 0.335 nan 8.290 nan 0.000 0.495 230 V N 1.881 121.339 119.914 -0.761 0.000 2.324 230 V HA -0.168 3.951 4.120 -0.001 0.000 0.250 230 V C 3.115 178.778 176.094 -0.718 0.000 1.060 230 V CA 3.290 65.016 62.300 -0.958 0.000 1.042 230 V CB -1.658 29.541 31.823 -1.039 0.000 0.650 230 V HN 1.041 nan 8.190 nan 0.000 0.450 231 T N -2.556 111.523 114.554 -0.791 0.000 3.113 231 T HA -0.041 4.308 4.350 -0.001 0.000 0.263 231 T C 1.458 175.830 174.700 -0.546 0.000 1.143 231 T CA 1.315 62.769 62.100 -1.077 0.000 1.090 231 T CB -0.248 68.070 68.868 -0.917 0.000 0.922 231 T HN 0.447 nan 8.240 nan 0.000 0.521 232 S N 0.496 115.976 115.700 -0.367 0.000 2.540 232 S HA 0.430 4.899 4.470 -0.001 0.000 0.218 232 S C 0.488 174.991 174.600 -0.161 0.000 0.977 232 S CA -0.443 57.628 58.200 -0.215 0.000 0.918 232 S CB -0.176 62.918 63.200 -0.175 0.000 0.806 232 S HN 0.508 nan 8.310 nan 0.000 0.496 233 M N 1.877 121.370 119.600 -0.178 0.000 2.241 233 M HA 0.208 4.687 4.480 -0.001 0.000 0.335 233 M C -1.738 174.539 176.300 -0.037 0.000 1.122 233 M CA -2.031 53.203 55.300 -0.111 0.000 1.164 233 M CB 0.247 32.762 32.600 -0.142 0.000 1.459 233 M HN -0.157 nan 8.290 nan 0.000 0.461 234 P HA -0.147 nan 4.420 nan 0.000 0.219 234 P C 0.023 177.336 177.300 0.022 0.000 1.146 234 P CA 1.346 64.438 63.100 -0.013 0.000 0.808 234 P CB 0.206 31.890 31.700 -0.027 0.000 0.779 235 D N -3.694 116.743 120.400 0.061 0.000 2.479 235 D HA 0.052 4.691 4.640 -0.001 0.000 0.218 235 D C -0.031 176.358 176.300 0.149 0.000 1.177 235 D CA -0.368 53.693 54.000 0.101 0.000 0.830 235 D CB -0.110 40.775 40.800 0.141 0.000 1.014 235 D HN 0.179 nan 8.370 nan 0.000 0.503 236 Y N 2.685 122.978 120.300 -0.010 0.000 2.442 236 Y HA 0.111 4.660 4.550 -0.001 0.000 0.330 236 Y C 0.018 175.662 175.900 -0.427 0.000 1.129 236 Y CA 0.019 58.050 58.100 -0.116 0.000 1.365 236 Y CB 0.465 38.837 38.460 -0.147 0.000 1.233 236 Y HN -0.358 nan 8.280 nan 0.000 0.529 237 K N 7.872 127.250 120.400 -1.704 0.000 2.376 237 K HA 0.262 4.581 4.320 -0.001 0.000 0.257 237 K C -2.402 173.358 176.600 -1.400 0.000 0.939 237 K CA -1.850 53.693 56.287 -1.241 0.000 0.809 237 K CB 1.913 33.794 32.500 -1.032 0.000 1.121 237 K HN 0.365 nan 8.250 nan 0.000 0.425 238 P HA -0.160 nan 4.420 nan 0.000 0.225 238 P C 0.983 178.105 177.300 -0.297 0.000 1.148 238 P CA 1.016 63.982 63.100 -0.224 0.000 0.779 238 P CB 0.158 31.825 31.700 -0.055 0.000 0.780 239 S N -2.352 113.140 115.700 -0.346 0.000 2.555 239 S HA -0.025 4.444 4.470 -0.001 0.000 0.230 239 S C 0.695 175.206 174.600 -0.148 0.000 0.978 239 S CA -0.130 57.951 58.200 -0.199 0.000 0.934 239 S CB -1.153 61.970 63.200 -0.128 0.000 0.766 239 S HN -0.146 nan 8.310 nan 0.000 0.533 240 F N 3.670 123.410 119.950 -0.351 0.000 2.628 240 F HA 0.315 4.841 4.527 -0.001 0.000 0.362 240 F C -2.041 173.413 175.800 -0.576 0.000 1.148 240 F CA -2.618 55.089 58.000 -0.487 0.000 1.352 240 F CB -0.655 37.899 39.000 -0.743 0.000 1.081 240 F HN 0.066 nan 8.300 nan 0.000 0.605 241 P HA 0.064 nan 4.420 nan 0.000 0.271 241 P C -0.726 176.064 177.300 -0.850 0.000 1.218 241 P CA -0.298 62.289 63.100 -0.854 0.000 0.780 241 P CB 0.499 31.183 31.700 -1.695 0.000 0.901 242 K N 2.569 122.664 120.400 -0.508 0.000 2.299 242 K HA 0.269 4.589 4.320 -0.001 0.000 0.268 242 K C -0.707 175.847 176.600 -0.076 0.000 1.075 242 K CA -0.052 56.069 56.287 -0.276 0.000 0.936 242 K CB 0.272 32.698 32.500 -0.123 0.000 1.228 242 K HN 0.498 nan 8.250 nan 0.000 0.454 243 W N 0.664 121.906 121.300 -0.096 0.000 2.639 243 W HA 0.553 5.213 4.660 -0.001 0.000 0.347 243 W C 0.201 176.718 176.519 -0.003 0.000 1.067 243 W CA -1.531 55.791 57.345 -0.038 0.000 1.218 243 W CB 1.301 30.746 29.460 -0.025 0.000 1.393 243 W HN 0.431 nan 8.180 nan 0.000 0.557 244 A N 2.656 125.623 122.820 0.244 0.000 2.303 244 A HA 0.579 4.898 4.320 -0.001 0.000 0.317 244 A C 0.172 177.842 177.584 0.142 0.000 1.149 244 A CA -0.816 51.311 52.037 0.150 0.000 0.822 244 A CB 0.574 19.634 19.000 0.100 0.000 1.131 244 A HN 0.625 nan 8.150 nan 0.000 0.493 245 R N 1.084 121.667 120.500 0.140 0.000 2.484 245 R HA 0.113 4.452 4.340 -0.001 0.000 0.293 245 R C 0.034 176.401 176.300 0.113 0.000 1.023 245 R CA 0.244 56.434 56.100 0.150 0.000 1.037 245 R CB 0.257 30.641 30.300 0.140 0.000 0.951 245 R HN 0.878 nan 8.270 nan 0.000 0.418 246 Q N 3.008 122.878 119.800 0.117 0.000 2.235 246 Q HA 0.244 4.583 4.340 -0.001 0.000 0.256 246 Q C -1.071 175.008 176.000 0.131 0.000 0.951 246 Q CA -1.002 54.849 55.803 0.080 0.000 0.890 246 Q CB 1.701 30.455 28.738 0.027 0.000 1.279 246 Q HN 0.417 nan 8.270 nan 0.000 0.444 247 D N 1.950 122.410 120.400 0.100 0.000 2.424 247 D HA -0.002 4.637 4.640 -0.001 0.000 0.244 247 D C 0.333 176.753 176.300 0.200 0.000 1.134 247 D CA 0.058 54.141 54.000 0.138 0.000 0.881 247 D CB 0.457 41.298 40.800 0.069 0.000 1.191 247 D HN 0.532 nan 8.370 nan 0.000 0.445 248 F N 1.520 121.438 119.950 -0.054 0.000 2.161 248 F HA -0.241 4.285 4.527 -0.001 0.000 0.300 248 F C 2.690 178.438 175.800 -0.087 0.000 1.089 248 F CA 1.015 58.965 58.000 -0.083 0.000 1.282 248 F CB -1.110 37.831 39.000 -0.098 0.000 1.010 248 F HN 0.359 nan 8.300 nan 0.000 0.485 249 S N -0.084 115.689 115.700 0.122 0.000 2.432 249 S HA -0.307 4.162 4.470 -0.001 0.000 0.243 249 S C 1.396 175.988 174.600 -0.014 0.000 1.069 249 S CA 1.895 60.116 58.200 0.034 0.000 1.047 249 S CB -0.674 62.542 63.200 0.027 0.000 0.854 249 S HN 0.563 nan 8.310 nan 0.000 0.474 250 K N -0.187 120.196 120.400 -0.028 0.000 2.469 250 K HA 0.392 4.711 4.320 -0.001 0.000 0.204 250 K C 0.768 177.293 176.600 -0.125 0.000 1.047 250 K CA 0.165 56.411 56.287 -0.068 0.000 1.072 250 K CB 0.947 33.417 32.500 -0.049 0.000 0.863 250 K HN 0.251 nan 8.250 nan 0.000 0.530 251 V N 0.859 120.661 119.914 -0.188 0.000 2.685 251 V HA -0.039 4.081 4.120 -0.001 0.000 0.244 251 V C 0.976 176.872 176.094 -0.329 0.000 1.054 251 V CA 0.797 62.904 62.300 -0.322 0.000 1.076 251 V CB 0.792 32.256 31.823 -0.598 0.000 0.725 251 V HN 0.154 nan 8.190 nan 0.000 0.467 252 V N -3.212 116.530 119.914 -0.286 0.000 2.546 252 V HA 0.399 4.518 4.120 -0.001 0.000 0.260 252 V C -2.071 173.923 176.094 -0.166 0.000 0.933 252 V CA -1.246 60.897 62.300 -0.262 0.000 0.994 252 V CB 0.491 32.097 31.823 -0.361 0.000 1.160 252 V HN 0.175 nan 8.190 nan 0.000 0.523 253 P HA -0.082 nan 4.420 nan 0.000 0.216 253 P C -1.240 176.021 177.300 -0.065 0.000 1.154 253 P CA 2.032 65.084 63.100 -0.080 0.000 0.865 253 P CB -0.899 30.758 31.700 -0.073 0.000 0.789 254 P HA 0.004 nan 4.420 nan 0.000 0.237 254 P C 0.231 177.515 177.300 -0.027 0.000 1.178 254 P CA 0.491 63.564 63.100 -0.045 0.000 0.766 254 P CB -0.079 31.593 31.700 -0.047 0.000 0.876 255 L N 1.149 122.338 121.223 -0.057 0.000 2.399 255 L HA 0.244 4.583 4.340 -0.001 0.000 0.266 255 L C 0.541 177.414 176.870 0.004 0.000 1.114 255 L CA -0.625 54.194 54.840 -0.035 0.000 0.804 255 L CB 0.426 42.391 42.059 -0.157 0.000 1.146 255 L HN -0.088 nan 8.230 nan 0.000 0.451 256 D N 0.641 121.080 120.400 0.064 0.000 2.451 256 D HA 0.061 4.700 4.640 -0.001 0.000 0.259 256 D C 0.761 177.090 176.300 0.048 0.000 1.201 256 D CA -0.330 53.712 54.000 0.070 0.000 1.028 256 D CB 0.313 41.181 40.800 0.115 0.000 1.095 256 D HN 0.593 nan 8.370 nan 0.000 0.539 257 E N -0.929 119.303 120.200 0.054 0.000 2.097 257 E HA -0.240 4.110 4.350 -0.001 0.000 0.196 257 E C 1.069 177.710 176.600 0.067 0.000 1.000 257 E CA 1.696 58.124 56.400 0.047 0.000 0.804 257 E CB 0.063 29.791 29.700 0.047 0.000 0.740 257 E HN 0.400 nan 8.360 nan 0.000 0.454 258 D N -1.107 119.371 120.400 0.129 0.000 2.149 258 D HA -0.066 4.574 4.640 -0.001 0.000 0.201 258 D C 1.811 178.079 176.300 -0.053 0.000 0.972 258 D CA 1.180 55.303 54.000 0.206 0.000 0.835 258 D CB -0.559 40.462 40.800 0.369 0.000 0.966 258 D HN 0.321 nan 8.370 nan 0.000 0.476 259 G N 0.995 109.688 108.800 -0.178 0.000 2.421 259 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.216 259 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.216 259 G C 1.683 176.386 174.900 -0.328 0.000 1.171 259 G CA 0.372 45.084 45.100 -0.648 0.000 0.775 259 G HN 0.209 nan 8.290 nan 0.000 0.543 260 R N 0.410 120.827 120.500 -0.139 0.000 2.091 260 R HA -0.099 4.240 4.340 -0.001 0.000 0.238 260 R C 2.895 179.166 176.300 -0.049 0.000 1.136 260 R CA 1.498 57.587 56.100 -0.020 0.000 0.959 260 R CB -0.747 29.573 30.300 0.033 0.000 0.856 260 R HN 0.436 nan 8.270 nan 0.000 0.437 261 S N 1.144 116.808 115.700 -0.060 0.000 2.370 261 S HA -0.152 4.317 4.470 -0.001 0.000 0.226 261 S C 1.942 176.492 174.600 -0.083 0.000 1.033 261 S CA 1.283 59.473 58.200 -0.016 0.000 1.011 261 S CB -0.137 63.159 63.200 0.159 0.000 0.852 261 S HN 0.271 nan 8.310 nan 0.000 0.457 262 L N 1.167 122.189 121.223 -0.335 0.000 2.044 262 L HA 0.194 4.533 4.340 -0.001 0.000 0.205 262 L C 2.186 179.006 176.870 -0.084 0.000 1.075 262 L CA 1.750 56.334 54.840 -0.427 0.000 0.747 262 L CB -0.996 40.573 42.059 -0.816 0.000 0.903 262 L HN 0.442 nan 8.230 nan 0.000 0.435 263 L N -0.264 120.963 121.223 0.006 0.000 2.079 263 L HA -0.208 4.131 4.340 -0.001 0.000 0.210 263 L C 2.694 179.668 176.870 0.173 0.000 1.081 263 L CA 2.204 57.113 54.840 0.114 0.000 0.752 263 L CB -0.793 41.251 42.059 -0.024 0.000 0.896 263 L HN 0.634 nan 8.230 nan 0.000 0.433 264 S N -1.820 113.949 115.700 0.115 0.000 2.428 264 S HA -0.187 4.282 4.470 -0.001 0.000 0.230 264 S C 1.838 176.444 174.600 0.010 0.000 1.014 264 S CA 0.957 59.121 58.200 -0.060 0.000 0.957 264 S CB -0.492 62.383 63.200 -0.542 0.000 0.784 264 S HN 0.689 nan 8.310 nan 0.000 0.499 265 Q N 0.330 120.159 119.800 0.049 0.000 2.137 265 Q HA 0.170 4.509 4.340 -0.001 0.000 0.198 265 Q C 2.185 178.265 176.000 0.134 0.000 0.960 265 Q CA 1.266 57.137 55.803 0.113 0.000 0.847 265 Q CB -0.304 28.502 28.738 0.114 0.000 0.915 265 Q HN 0.611 nan 8.270 nan 0.000 0.448 266 M N 0.083 119.748 119.600 0.108 0.000 2.394 266 M HA -0.049 4.430 4.480 -0.001 0.000 0.264 266 M C 0.958 177.312 176.300 0.091 0.000 1.073 266 M CA 1.040 56.408 55.300 0.112 0.000 1.111 266 M CB 0.292 32.952 32.600 0.099 0.000 1.401 266 M HN 0.117 nan 8.290 nan 0.000 0.448 267 L N -0.967 120.287 121.223 0.052 0.000 3.017 267 L HA 0.206 4.545 4.340 -0.001 0.000 0.255 267 L C 0.495 177.454 176.870 0.149 0.000 1.247 267 L CA -0.480 54.336 54.840 -0.041 0.000 1.038 267 L CB -0.505 41.431 42.059 -0.206 0.000 1.380 267 L HN 0.180 nan 8.230 nan 0.000 0.548 268 H N -0.268 118.860 119.070 0.097 0.000 2.897 268 H HA -0.069 4.487 4.556 -0.001 0.000 0.347 268 H C 0.455 175.790 175.328 0.011 0.000 1.068 268 H CA 0.834 56.907 56.048 0.042 0.000 1.426 268 H CB 0.947 30.723 29.762 0.023 0.000 1.410 268 H HN 0.092 nan 8.280 nan 0.000 0.597 269 Y N 1.538 121.850 120.300 0.020 0.000 2.114 269 Y HA -0.191 4.358 4.550 -0.001 0.000 0.284 269 Y C 1.358 176.794 175.900 -0.773 0.000 1.143 269 Y CA 1.614 59.569 58.100 -0.242 0.000 1.135 269 Y CB -0.188 38.210 38.460 -0.103 0.000 0.980 269 Y HN 0.604 nan 8.280 nan 0.000 0.499 270 D N 0.552 120.774 120.400 -0.298 0.000 2.358 270 D HA 0.028 4.668 4.640 -0.001 0.000 0.258 270 D C -1.987 174.109 176.300 -0.339 0.000 1.223 270 D CA -1.870 51.730 54.000 -0.666 0.000 0.886 270 D CB 1.180 41.861 40.800 -0.198 0.000 1.120 270 D HN 0.051 nan 8.370 nan 0.000 0.482 271 P HA -0.068 nan 4.420 nan 0.000 0.222 271 P C 0.832 178.079 177.300 -0.090 0.000 1.147 271 P CA 0.614 63.633 63.100 -0.134 0.000 0.790 271 P CB 0.325 31.984 31.700 -0.069 0.000 0.780 272 N N -0.740 117.906 118.700 -0.091 0.000 2.409 272 N HA -0.046 4.693 4.740 -0.001 0.000 0.179 272 N C 1.295 176.732 175.510 -0.122 0.000 1.032 272 N CA 0.886 53.894 53.050 -0.070 0.000 0.898 272 N CB 0.050 38.522 38.487 -0.024 0.000 0.971 272 N HN 0.139 nan 8.380 nan 0.000 0.441 273 K N 0.531 120.784 120.400 -0.245 0.000 2.370 273 K HA 0.109 4.428 4.320 -0.001 0.000 0.194 273 K C 0.643 177.041 176.600 -0.337 0.000 1.070 273 K CA -0.181 55.872 56.287 -0.390 0.000 0.998 273 K CB 0.427 32.449 32.500 -0.796 0.000 0.911 273 K HN 0.074 nan 8.250 nan 0.000 0.533 274 R N 1.865 122.237 120.500 -0.213 0.000 2.523 274 R HA -0.006 4.333 4.340 -0.001 0.000 0.281 274 R C 0.155 176.468 176.300 0.023 0.000 0.969 274 R CA 0.062 56.158 56.100 -0.007 0.000 1.093 274 R CB 0.010 30.352 30.300 0.070 0.000 0.917 274 R HN 0.091 nan 8.270 nan 0.000 0.408 275 I N 3.669 124.284 120.570 0.074 0.000 2.752 275 I HA -0.082 4.088 4.170 -0.001 0.000 0.287 275 I C 0.439 176.615 176.117 0.098 0.000 1.188 275 I CA 0.451 61.804 61.300 0.088 0.000 1.427 275 I CB 0.744 38.819 38.000 0.125 0.000 1.365 275 I HN 0.830 nan 8.210 nan 0.000 0.585 276 S N 5.801 121.557 115.700 0.093 0.000 2.624 276 S HA 0.377 4.847 4.470 -0.001 0.000 0.263 276 S C 1.051 175.735 174.600 0.141 0.000 1.287 276 S CA -0.185 58.082 58.200 0.111 0.000 0.990 276 S CB 1.579 64.836 63.200 0.096 0.000 0.950 276 S HN 0.793 nan 8.310 nan 0.000 0.561 277 A N 0.972 123.895 122.820 0.171 0.000 1.930 277 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 277 A C 2.171 179.816 177.584 0.102 0.000 1.175 277 A CA 1.700 53.816 52.037 0.132 0.000 0.627 277 A CB -0.947 18.117 19.000 0.107 0.000 0.815 277 A HN 0.935 nan 8.150 nan 0.000 0.443 278 K N -0.257 120.207 120.400 0.106 0.000 2.032 278 K HA -0.098 4.222 4.320 -0.001 0.000 0.209 278 K C 2.095 178.761 176.600 0.110 0.000 1.048 278 K CA 1.419 57.758 56.287 0.087 0.000 0.927 278 K CB -0.333 32.216 32.500 0.082 0.000 0.712 278 K HN 0.366 nan 8.250 nan 0.000 0.441 279 A N 0.598 123.491 122.820 0.122 0.000 1.969 279 A HA -0.018 4.301 4.320 -0.001 0.000 0.218 279 A C 2.258 179.971 177.584 0.215 0.000 1.169 279 A CA 1.580 53.704 52.037 0.145 0.000 0.635 279 A CB -0.726 18.346 19.000 0.120 0.000 0.810 279 A HN 0.460 nan 8.150 nan 0.000 0.445 280 A N 0.197 123.150 122.820 0.222 0.000 1.883 280 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 280 A C 2.093 179.940 177.584 0.439 0.000 1.186 280 A CA 1.604 53.832 52.037 0.318 0.000 0.624 280 A CB -0.737 18.417 19.000 0.257 0.000 0.822 280 A HN 0.486 nan 8.150 nan 0.000 0.444 281 L N -1.108 120.268 121.223 0.255 0.000 2.189 281 L HA -0.223 4.117 4.340 -0.001 0.000 0.214 281 L C 2.606 179.712 176.870 0.393 0.000 1.097 281 L CA 1.027 55.994 54.840 0.213 0.000 0.764 281 L CB -0.325 41.746 42.059 0.020 0.000 0.900 281 L HN 0.468 nan 8.230 nan 0.000 0.436 282 A N -2.584 120.434 122.820 0.329 0.000 2.308 282 A HA -0.004 4.315 4.320 -0.001 0.000 0.217 282 A C 0.788 178.536 177.584 0.274 0.000 1.216 282 A CA -0.229 51.967 52.037 0.265 0.000 0.864 282 A CB -0.500 18.599 19.000 0.165 0.000 0.902 282 A HN 0.280 nan 8.150 nan 0.000 0.499 283 H N 0.771 120.028 119.070 0.311 0.000 2.732 283 H HA 0.129 4.684 4.556 -0.001 0.000 0.351 283 H C -1.769 173.672 175.328 0.189 0.000 1.090 283 H CA -1.324 54.858 56.048 0.223 0.000 1.431 283 H CB 1.268 31.152 29.762 0.203 0.000 1.447 283 H HN 0.002 nan 8.280 nan 0.000 0.582 284 P HA -0.197 nan 4.420 nan 0.000 0.217 284 P C 1.465 178.880 177.300 0.192 0.000 1.148 284 P CA 0.991 64.137 63.100 0.078 0.000 0.828 284 P CB -0.207 31.471 31.700 -0.037 0.000 0.783 285 F N -0.420 119.628 119.950 0.164 0.000 2.184 285 F HA -0.210 4.317 4.527 -0.001 0.000 0.301 285 F C 1.434 177.035 175.800 -0.332 0.000 1.076 285 F CA 1.538 59.436 58.000 -0.171 0.000 1.295 285 F CB -0.682 38.045 39.000 -0.454 0.000 1.026 285 F HN -0.168 nan 8.300 nan 0.000 0.494 286 F N -0.022 119.976 119.950 0.080 0.000 2.732 286 F HA 0.112 4.638 4.527 -0.001 0.000 0.303 286 F C 2.002 177.672 175.800 -0.217 0.000 1.110 286 F CA 0.068 57.952 58.000 -0.193 0.000 1.355 286 F CB -1.068 37.883 39.000 -0.081 0.000 1.081 286 F HN 0.030 nan 8.300 nan 0.000 0.565 287 Q N 0.376 120.186 119.800 0.016 0.000 2.291 287 Q HA -0.145 4.195 4.340 -0.001 0.000 0.206 287 Q C 0.823 176.782 176.000 -0.068 0.000 0.976 287 Q CA 1.402 57.201 55.803 -0.007 0.000 0.875 287 Q CB -0.123 28.621 28.738 0.011 0.000 0.927 287 Q HN 0.491 nan 8.270 nan 0.000 0.450 288 D N -0.579 119.747 120.400 -0.122 0.000 2.788 288 D HA 0.052 4.691 4.640 -0.001 0.000 0.289 288 D C -0.261 175.927 176.300 -0.187 0.000 1.340 288 D CA -0.245 53.675 54.000 -0.133 0.000 0.831 288 D CB 0.092 40.825 40.800 -0.112 0.000 1.103 288 D HN -0.118 nan 8.370 nan 0.000 0.476 289 V N 1.739 121.503 119.914 -0.249 0.000 2.655 289 V HA 0.258 4.377 4.120 -0.001 0.000 0.300 289 V C 0.528 176.501 176.094 -0.203 0.000 1.044 289 V CA 0.728 62.848 62.300 -0.300 0.000 1.095 289 V CB 0.972 32.412 31.823 -0.639 0.000 0.952 289 V HN 0.607 nan 8.190 nan 0.000 0.485 290 T N 3.259 117.728 114.554 -0.141 0.000 2.773 290 T HA 0.540 4.889 4.350 -0.001 0.000 0.278 290 T C -0.515 174.158 174.700 -0.045 0.000 1.011 290 T CA -0.910 61.141 62.100 -0.081 0.000 1.014 290 T CB 1.619 70.447 68.868 -0.068 0.000 1.293 290 T HN 0.500 nan 8.240 nan 0.000 0.554 291 K N 1.907 122.295 120.400 -0.020 0.000 2.682 291 K HA 0.438 4.757 4.320 -0.001 0.000 0.189 291 K C -2.600 173.997 176.600 -0.006 0.000 1.062 291 K CA -1.692 54.598 56.287 0.005 0.000 0.997 291 K CB 0.190 32.703 32.500 0.023 0.000 1.405 291 K HN 0.421 nan 8.250 nan 0.000 0.588 292 P HA 0.046 nan 4.420 nan 0.000 0.274 292 P C -0.907 176.382 177.300 -0.019 0.000 1.246 292 P CA -0.747 62.337 63.100 -0.027 0.000 0.795 292 P CB 0.823 32.494 31.700 -0.047 0.000 1.006 293 V N -1.702 118.208 119.914 -0.007 0.000 2.513 293 V HA 0.663 4.782 4.120 -0.001 0.000 0.299 293 V C -2.574 173.529 176.094 0.015 0.000 1.035 293 V CA -2.361 59.938 62.300 -0.001 0.000 0.889 293 V CB 1.058 32.883 31.823 0.003 0.000 0.988 293 V HN 0.394 nan 8.190 nan 0.000 0.440 294 P HA 0.236 nan 4.420 nan 0.000 0.275 294 P C -0.704 176.672 177.300 0.128 0.000 1.228 294 P CA 0.005 63.143 63.100 0.064 0.000 0.786 294 P CB 0.286 31.860 31.700 -0.211 0.000 0.927 295 H N 3.692 122.852 119.070 0.150 0.000 2.800 295 H HA 0.198 4.753 4.556 -0.001 0.000 0.291 295 H C -0.809 174.624 175.328 0.176 0.000 1.076 295 H CA -0.386 55.730 56.048 0.113 0.000 1.452 295 H CB 0.443 30.262 29.762 0.096 0.000 1.461 295 H HN 0.148 nan 8.280 nan 0.000 0.488 296 L N 0.000 121.063 121.223 -0.267 0.000 2.949 296 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 296 L CA 0.000 54.718 54.840 -0.202 0.000 0.813 296 L CB 0.000 41.884 42.059 -0.291 0.000 0.961 296 L HN 0.000 nan 8.230 nan 0.000 0.502