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 3dgi_1_B DATA FIRST_RESID 3 DATA SEQUENCE KEMPQPKTFG ELKNLPLLNT DKPVQALMKI ADELGEIFKF EAPGRVTRYL DATA SEQUENCE SSQRLIKEAC DESRFDKNLS QALKFVRDFA GDGLATSWTH EKNWKKAHNI DATA SEQUENCE LLPSFSQQAM KGYHAMMVDI AVQLVQKWER LNADEHIEVP EDMTRLTLDT DATA SEQUENCE IGLCGFNYRF NSFYRDQPHP FITSMVRAXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXFQEDIKVM NDLVDKIIAD RKAXXXXSDD LLTHMLNGKD PETGEPLDDE DATA SEQUENCE NIRYQIITFL IAGHEATSGL LSFALYFLVK NPHVLQKAAE EAARVLVDPV DATA SEQUENCE PSYKQVKQLK YVGMVLNEAL RLWPTAPAFS LYAKEDTVLG GEYPLEKGDE DATA SEQUENCE LMVLIPQLHR DKTIWGDDVE EFRPERFENP SAIPQHAFKP FGNGQRACIG DATA SEQUENCE QQFALHEATL VLGMMLKHFD FEDHTNYELD IKETLTLKPE GFVVKAKSKK DATA SEQUENCE IPL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.668 176.600 0.113 0.000 0.988 3 K CA 0.000 56.262 56.287 -0.042 0.000 0.838 3 K CB 0.000 32.403 32.500 -0.162 0.000 1.064 4 E N 5.869 126.132 120.200 0.105 0.000 2.265 4 E HA 0.088 4.438 4.350 -0.001 0.000 0.272 4 E C -0.142 176.556 176.600 0.163 0.000 1.067 4 E CA -0.278 56.196 56.400 0.122 0.000 0.900 4 E CB 0.512 30.258 29.700 0.076 0.000 1.017 4 E HN 0.426 nan 8.360 nan 0.000 0.431 5 M N 3.927 123.635 119.600 0.180 0.000 2.250 5 M HA 0.477 4.956 4.480 -0.001 0.000 0.344 5 M C -2.304 174.066 176.300 0.118 0.000 1.150 5 M CA -1.754 53.643 55.300 0.162 0.000 1.147 5 M CB 0.624 33.255 32.600 0.053 0.000 1.498 5 M HN 0.111 nan 8.290 nan 0.000 0.461 6 P HA 0.041 nan 4.420 nan 0.000 0.267 6 P C -1.599 175.789 177.300 0.147 0.000 1.201 6 P CA 0.078 63.244 63.100 0.111 0.000 0.775 6 P CB 0.437 32.205 31.700 0.113 0.000 0.854 7 Q N 2.000 121.860 119.800 0.099 0.000 2.295 7 Q HA 0.397 4.736 4.340 -0.001 0.000 0.268 7 Q C -2.721 173.290 176.000 0.018 0.000 1.010 7 Q CA -1.855 54.015 55.803 0.111 0.000 0.856 7 Q CB 1.991 30.777 28.738 0.080 0.000 1.349 7 Q HN 0.242 nan 8.270 nan 0.000 0.412 8 P HA 0.086 nan 4.420 nan 0.000 0.277 8 P C -1.117 176.154 177.300 -0.047 0.000 1.276 8 P CA -0.355 62.694 63.100 -0.086 0.000 0.788 8 P CB 0.522 32.140 31.700 -0.137 0.000 1.114 9 K N -0.381 119.988 120.400 -0.053 0.000 2.440 9 K HA 0.220 4.539 4.320 -0.001 0.000 0.270 9 K C 0.106 176.673 176.600 -0.055 0.000 0.980 9 K CA -0.124 56.112 56.287 -0.085 0.000 0.953 9 K CB -0.453 31.961 32.500 -0.143 0.000 0.925 9 K HN 0.565 nan 8.250 nan 0.000 0.497 10 T N -1.329 113.145 114.554 -0.133 0.000 2.940 10 T HA 0.550 4.899 4.350 -0.001 0.000 0.288 10 T C -0.463 174.117 174.700 -0.199 0.000 1.045 10 T CA -0.894 61.189 62.100 -0.029 0.000 1.018 10 T CB 0.629 69.482 68.868 -0.025 0.000 1.151 10 T HN 0.491 nan 8.240 nan 0.000 0.529 11 F N 0.873 120.789 119.950 -0.056 0.000 2.593 11 F HA 0.579 5.106 4.527 -0.001 0.000 0.336 11 F C 1.373 177.154 175.800 -0.032 0.000 1.491 11 F CA -0.064 57.913 58.000 -0.039 0.000 1.114 11 F CB 0.486 39.465 39.000 -0.035 0.000 1.468 11 F HN 1.299 nan 8.300 nan 0.000 0.579 12 G N 1.668 110.514 108.800 0.076 0.000 2.566 12 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.280 12 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.280 12 G C 1.316 176.247 174.900 0.051 0.000 1.225 12 G CA 0.585 45.715 45.100 0.050 0.000 0.966 12 G HN 0.593 nan 8.290 nan 0.000 0.560 13 E N 0.464 120.689 120.200 0.042 0.000 2.265 13 E HA 0.020 4.369 4.350 -0.001 0.000 0.196 13 E C 2.421 179.041 176.600 0.032 0.000 0.996 13 E CA 1.375 57.793 56.400 0.030 0.000 0.832 13 E CB -0.202 29.512 29.700 0.024 0.000 0.756 13 E HN 0.551 nan 8.360 nan 0.000 0.491 14 L N 0.655 121.908 121.223 0.050 0.000 2.552 14 L HA 0.043 4.383 4.340 -0.001 0.000 0.227 14 L C 0.889 177.770 176.870 0.018 0.000 1.146 14 L CA 0.385 55.243 54.840 0.030 0.000 0.858 14 L CB -0.640 41.429 42.059 0.016 0.000 0.969 14 L HN 0.121 nan 8.230 nan 0.000 0.451 15 K N 0.004 120.428 120.400 0.042 0.000 1.779 15 K HA -0.359 3.961 4.320 -0.001 0.000 0.128 15 K C 0.720 177.318 176.600 -0.005 0.000 1.288 15 K CA 2.186 58.474 56.287 0.001 0.000 0.398 15 K CB -0.903 31.566 32.500 -0.051 0.000 0.609 15 K HN 0.204 nan 8.250 nan 0.000 0.874 16 N N 0.683 119.238 118.700 -0.241 0.000 2.398 16 N HA 0.061 4.800 4.740 -0.001 0.000 0.188 16 N C 1.235 176.517 175.510 -0.379 0.000 1.122 16 N CA 0.185 52.969 53.050 -0.442 0.000 0.866 16 N CB 0.079 37.862 38.487 -1.173 0.000 0.970 16 N HN 0.242 nan 8.380 nan 0.000 0.462 17 L N 1.982 123.085 121.223 -0.200 0.000 2.043 17 L HA -0.060 4.280 4.340 -0.001 0.000 0.212 17 L C -1.069 175.754 176.870 -0.080 0.000 1.075 17 L CA 2.021 56.867 54.840 0.010 0.000 0.752 17 L CB -0.995 41.072 42.059 0.013 0.000 0.891 17 L HN 0.051 nan 8.230 nan 0.000 0.432 18 P HA -0.099 nan 4.420 nan 0.000 0.228 18 P C 1.935 178.992 177.300 -0.406 0.000 1.151 18 P CA 0.958 63.712 63.100 -0.576 0.000 0.770 18 P CB -0.069 30.909 31.700 -1.204 0.000 0.786 19 L N -1.437 119.667 121.223 -0.198 0.000 2.191 19 L HA -0.130 4.210 4.340 -0.001 0.000 0.212 19 L C 1.806 178.723 176.870 0.079 0.000 1.103 19 L CA 1.227 56.104 54.840 0.061 0.000 0.769 19 L CB -0.663 41.548 42.059 0.253 0.000 0.908 19 L HN 0.042 nan 8.230 nan 0.000 0.438 20 L N -1.216 120.064 121.223 0.095 0.000 2.607 20 L HA 0.078 4.418 4.340 -0.001 0.000 0.228 20 L C 0.745 177.614 176.870 -0.002 0.000 1.123 20 L CA -0.203 54.662 54.840 0.042 0.000 0.890 20 L CB -0.400 41.689 42.059 0.051 0.000 1.103 20 L HN 0.106 nan 8.230 nan 0.000 0.468 21 N N 1.589 120.267 118.700 -0.037 0.000 3.027 21 N HA 0.019 4.759 4.740 -0.001 0.000 0.309 21 N C -0.355 175.134 175.510 -0.035 0.000 1.222 21 N CA 0.356 53.376 53.050 -0.050 0.000 1.187 21 N CB -0.101 38.332 38.487 -0.090 0.000 1.458 21 N HN 0.108 nan 8.380 nan 0.000 0.535 22 T N -1.217 113.323 114.554 -0.022 0.000 2.853 22 T HA 0.213 4.563 4.350 -0.001 0.000 0.311 22 T C -0.067 174.622 174.700 -0.018 0.000 1.307 22 T CA -0.697 61.393 62.100 -0.017 0.000 1.019 22 T CB 0.814 69.676 68.868 -0.010 0.000 1.264 22 T HN 0.061 nan 8.240 nan 0.000 0.497 23 D N 1.833 122.222 120.400 -0.019 0.000 2.363 23 D HA 0.108 4.747 4.640 -0.001 0.000 0.220 23 D C 0.308 176.596 176.300 -0.019 0.000 0.994 23 D CA 0.685 54.673 54.000 -0.020 0.000 0.890 23 D CB 0.372 41.158 40.800 -0.022 0.000 0.906 23 D HN 0.452 nan 8.370 nan 0.000 0.530 24 K N 0.999 121.388 120.400 -0.018 0.000 3.022 24 K HA 0.164 4.484 4.320 -0.001 0.000 0.178 24 K C -1.929 174.665 176.600 -0.010 0.000 1.089 24 K CA -1.187 55.090 56.287 -0.017 0.000 0.916 24 K CB 2.106 34.592 32.500 -0.024 0.000 1.159 24 K HN -0.095 nan 8.250 nan 0.000 0.592 25 P HA -0.119 nan 4.420 nan 0.000 0.217 25 P C 1.426 178.707 177.300 -0.031 0.000 1.151 25 P CA 0.759 63.845 63.100 -0.024 0.000 0.828 25 P CB 0.287 31.970 31.700 -0.027 0.000 0.788 26 V N 0.597 120.507 119.914 -0.007 0.000 2.343 26 V HA -0.252 3.867 4.120 -0.001 0.000 0.247 26 V C 2.808 178.924 176.094 0.037 0.000 1.051 26 V CA 1.915 64.221 62.300 0.011 0.000 1.036 26 V CB -1.427 30.424 31.823 0.047 0.000 0.654 26 V HN 0.126 nan 8.190 nan 0.000 0.451 27 Q N -0.229 119.604 119.800 0.054 0.000 2.084 27 Q HA -0.170 4.169 4.340 -0.001 0.000 0.202 27 Q C 2.429 178.449 176.000 0.034 0.000 0.978 27 Q CA 1.770 57.618 55.803 0.075 0.000 0.844 27 Q CB -0.445 28.327 28.738 0.057 0.000 0.898 27 Q HN 0.682 nan 8.270 nan 0.000 0.426 28 A N 0.884 123.706 122.820 0.004 0.000 1.883 28 A HA -0.184 4.136 4.320 -0.001 0.000 0.217 28 A C 2.070 179.630 177.584 -0.041 0.000 1.186 28 A CA 1.251 53.280 52.037 -0.014 0.000 0.624 28 A CB -0.748 18.245 19.000 -0.011 0.000 0.822 28 A HN 0.304 nan 8.150 nan 0.000 0.444 29 L N -1.235 119.951 121.223 -0.062 0.000 2.083 29 L HA -0.205 4.134 4.340 -0.001 0.000 0.209 29 L C 2.864 179.725 176.870 -0.016 0.000 1.083 29 L CA 1.417 56.203 54.840 -0.089 0.000 0.752 29 L CB -0.436 41.484 42.059 -0.230 0.000 0.899 29 L HN 0.428 nan 8.230 nan 0.000 0.433 30 M N -0.529 119.073 119.600 0.003 0.000 2.108 30 M HA -0.263 4.216 4.480 -0.001 0.000 0.261 30 M C 2.402 178.702 176.300 0.001 0.000 1.066 30 M CA 1.766 57.079 55.300 0.021 0.000 1.107 30 M CB -0.355 32.273 32.600 0.045 0.000 1.356 30 M HN 0.123 nan 8.290 nan 0.000 0.406 31 K N 1.052 121.444 120.400 -0.014 0.000 2.057 31 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 31 K C 1.672 178.219 176.600 -0.088 0.000 1.049 31 K CA 1.341 57.609 56.287 -0.032 0.000 0.931 31 K CB -0.135 32.352 32.500 -0.022 0.000 0.714 31 K HN 0.273 nan 8.250 nan 0.000 0.440 32 I N 1.112 121.585 120.570 -0.163 0.000 2.179 32 I HA -0.272 3.897 4.170 -0.001 0.000 0.242 32 I C 2.503 178.415 176.117 -0.341 0.000 1.088 32 I CA 1.209 62.299 61.300 -0.350 0.000 1.357 32 I CB -0.394 37.217 38.000 -0.649 0.000 1.051 32 I HN 0.249 nan 8.210 nan 0.000 0.409 33 A N 0.590 123.331 122.820 -0.133 0.000 1.917 33 A HA -0.283 4.037 4.320 -0.001 0.000 0.219 33 A C 1.968 179.570 177.584 0.030 0.000 1.182 33 A CA 2.311 54.405 52.037 0.096 0.000 0.633 33 A CB -0.700 18.416 19.000 0.193 0.000 0.819 33 A HN 0.374 nan 8.150 nan 0.000 0.448 34 D N -0.426 119.972 120.400 -0.003 0.000 2.144 34 D HA -0.124 4.516 4.640 -0.001 0.000 0.199 34 D C 1.948 178.238 176.300 -0.016 0.000 0.984 34 D CA 1.491 55.489 54.000 -0.002 0.000 0.834 34 D CB -0.319 40.479 40.800 -0.005 0.000 0.955 34 D HN 0.701 nan 8.370 nan 0.000 0.465 35 E N -0.183 119.985 120.200 -0.052 0.000 2.072 35 E HA 0.001 4.350 4.350 -0.001 0.000 0.190 35 E C 2.045 178.618 176.600 -0.046 0.000 0.982 35 E CA 0.500 56.865 56.400 -0.058 0.000 0.803 35 E CB 0.152 29.797 29.700 -0.092 0.000 0.755 35 E HN 0.253 nan 8.360 nan 0.000 0.453 36 L N -0.737 120.449 121.223 -0.061 0.000 2.556 36 L HA 0.257 4.597 4.340 -0.001 0.000 0.226 36 L C 1.133 178.042 176.870 0.064 0.000 1.089 36 L CA 0.188 55.019 54.840 -0.014 0.000 0.864 36 L CB 0.246 42.264 42.059 -0.069 0.000 1.067 36 L HN 0.236 nan 8.230 nan 0.000 0.477 37 G N 1.548 110.394 108.800 0.076 0.000 2.482 37 G HA2 -0.276 3.684 3.960 -0.001 0.000 0.214 37 G HA3 -0.276 3.684 3.960 -0.001 0.000 0.214 37 G C 0.543 175.516 174.900 0.120 0.000 1.271 37 G CA 0.118 45.272 45.100 0.090 0.000 0.944 37 G HN 0.395 nan 8.290 nan 0.000 0.568 38 E N -0.416 119.836 120.200 0.087 0.000 2.268 38 E HA 0.144 4.493 4.350 -0.001 0.000 0.195 38 E C 1.213 177.814 176.600 0.002 0.000 0.995 38 E CA 1.311 57.743 56.400 0.053 0.000 0.836 38 E CB 0.619 30.350 29.700 0.052 0.000 0.763 38 E HN 0.820 nan 8.360 nan 0.000 0.491 39 I N 0.366 120.934 120.570 -0.002 0.000 2.656 39 I HA 0.397 4.567 4.170 -0.001 0.000 0.292 39 I C -1.650 174.502 176.117 0.059 0.000 1.144 39 I CA -1.308 59.922 61.300 -0.117 0.000 1.038 39 I CB 1.535 39.289 38.000 -0.410 0.000 1.244 39 I HN 0.078 nan 8.210 nan 0.000 0.420 40 F N 4.908 124.841 119.950 -0.028 0.000 2.613 40 F HA 0.647 5.174 4.527 -0.001 0.000 0.310 40 F C -1.174 174.679 175.800 0.089 0.000 1.085 40 F CA -1.055 56.960 58.000 0.024 0.000 0.945 40 F CB 1.127 40.161 39.000 0.058 0.000 1.298 40 F HN 0.298 nan 8.300 nan 0.000 0.455 41 K N 1.757 122.319 120.400 0.271 0.000 2.118 41 K HA 0.577 4.896 4.320 -0.001 0.000 0.267 41 K C -2.080 174.772 176.600 0.420 0.000 0.991 41 K CA -0.483 55.936 56.287 0.221 0.000 0.916 41 K CB 1.048 33.628 32.500 0.134 0.000 1.041 41 K HN 0.728 nan 8.250 nan 0.000 0.455 42 F N 2.884 122.960 119.950 0.211 0.000 2.562 42 F HA 0.334 4.860 4.527 -0.001 0.000 0.319 42 F C -1.183 174.708 175.800 0.152 0.000 1.154 42 F CA -0.392 57.764 58.000 0.261 0.000 0.931 42 F CB 1.594 40.847 39.000 0.421 0.000 1.198 42 F HN 0.581 nan 8.300 nan 0.000 0.444 43 E N 4.313 124.409 120.200 -0.173 0.000 2.212 43 E HA 0.817 5.166 4.350 -0.001 0.000 0.268 43 E C -1.193 175.328 176.600 -0.131 0.000 0.902 43 E CA -1.207 55.164 56.400 -0.047 0.000 0.779 43 E CB 2.219 31.895 29.700 -0.039 0.000 1.172 43 E HN 0.669 nan 8.360 nan 0.000 0.409 44 A N 2.710 125.552 122.820 0.036 0.000 2.486 44 A HA 0.699 5.019 4.320 -0.001 0.000 0.289 44 A C -2.678 174.931 177.584 0.041 0.000 1.176 44 A CA -1.810 50.255 52.037 0.047 0.000 0.757 44 A CB 0.997 20.091 19.000 0.156 0.000 1.337 44 A HN 0.353 nan 8.150 nan 0.000 0.423 45 P HA 0.292 nan 4.420 nan 0.000 0.262 45 P C 0.797 178.119 177.300 0.036 0.000 1.199 45 P CA 2.125 65.243 63.100 0.030 0.000 0.763 45 P CB 0.465 32.181 31.700 0.028 0.000 0.790 46 G N 2.414 111.232 108.800 0.029 0.000 2.179 46 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.257 46 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.257 46 G C 0.159 175.078 174.900 0.032 0.000 1.010 46 G CA -0.078 45.038 45.100 0.026 0.000 0.736 46 G HN 0.719 nan 8.290 nan 0.000 0.513 47 R N -1.098 119.429 120.500 0.046 0.000 2.561 47 R HA 0.558 4.898 4.340 -0.001 0.000 0.266 47 R C -1.471 174.879 176.300 0.082 0.000 1.091 47 R CA -0.517 55.619 56.100 0.060 0.000 0.927 47 R CB 1.970 32.316 30.300 0.077 0.000 1.240 47 R HN 0.276 nan 8.270 nan 0.000 0.449 48 V N 1.960 121.917 119.914 0.072 0.000 2.841 48 V HA 0.614 4.733 4.120 -0.001 0.000 0.310 48 V C -0.333 175.795 176.094 0.057 0.000 1.090 48 V CA -0.653 61.699 62.300 0.087 0.000 0.930 48 V CB 2.142 33.998 31.823 0.056 0.000 1.014 48 V HN 0.859 nan 8.190 nan 0.000 0.425 49 T N 3.382 117.977 114.554 0.068 0.000 2.841 49 T HA 0.688 5.038 4.350 -0.001 0.000 0.296 49 T C -1.199 173.428 174.700 -0.122 0.000 1.166 49 T CA -0.703 61.344 62.100 -0.089 0.000 1.007 49 T CB 1.801 70.512 68.868 -0.263 0.000 1.253 49 T HN 0.682 nan 8.240 nan 0.000 0.511 50 R N 1.447 121.780 120.500 -0.279 0.000 2.480 50 R HA 0.483 4.822 4.340 -0.001 0.000 0.306 50 R C -1.451 174.529 176.300 -0.533 0.000 0.958 50 R CA -0.604 55.313 56.100 -0.304 0.000 0.861 50 R CB 1.297 31.457 30.300 -0.232 0.000 1.171 50 R HN 0.508 nan 8.270 nan 0.000 0.445 51 Y N 2.922 122.835 120.300 -0.646 0.000 2.327 51 Y HA 0.285 4.834 4.550 -0.001 0.000 0.336 51 Y C -0.227 175.332 175.900 -0.568 0.000 1.035 51 Y CA -0.594 57.058 58.100 -0.746 0.000 1.165 51 Y CB 0.892 38.605 38.460 -1.245 0.000 1.181 51 Y HN 0.224 nan 8.280 nan 0.000 0.494 52 L N 2.222 123.275 121.223 -0.284 0.000 2.322 52 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 52 L C 0.559 177.343 176.870 -0.142 0.000 1.014 52 L CA 0.247 54.953 54.840 -0.224 0.000 0.815 52 L CB 1.925 43.819 42.059 -0.275 0.000 1.247 52 L HN 0.653 nan 8.230 nan 0.000 0.421 53 S N -0.830 114.827 115.700 -0.072 0.000 2.649 53 S HA 0.123 4.593 4.470 -0.001 0.000 0.246 53 S C 0.356 174.959 174.600 0.004 0.000 1.057 53 S CA -0.150 58.036 58.200 -0.023 0.000 1.051 53 S CB 0.541 63.761 63.200 0.034 0.000 1.018 53 S HN 0.695 nan 8.310 nan 0.000 0.569 54 S N 1.201 116.902 115.700 0.001 0.000 2.565 54 S HA 0.394 4.864 4.470 -0.001 0.000 0.290 54 S C 0.752 175.371 174.600 0.032 0.000 1.150 54 S CA -0.575 57.645 58.200 0.034 0.000 1.058 54 S CB 1.440 64.662 63.200 0.037 0.000 1.032 54 S HN 0.132 nan 8.310 nan 0.000 0.510 55 Q N 1.659 121.499 119.800 0.067 0.000 2.152 55 Q HA -0.220 4.119 4.340 -0.001 0.000 0.206 55 Q C 2.083 178.110 176.000 0.044 0.000 0.985 55 Q CA 1.615 57.462 55.803 0.073 0.000 0.863 55 Q CB -0.269 28.515 28.738 0.076 0.000 0.904 55 Q HN 0.891 nan 8.270 nan 0.000 0.422 56 R N -0.107 120.414 120.500 0.035 0.000 2.083 56 R HA -0.129 4.211 4.340 -0.001 0.000 0.237 56 R C 2.473 178.784 176.300 0.018 0.000 1.137 56 R CA 1.498 57.617 56.100 0.031 0.000 0.951 56 R CB -0.245 30.077 30.300 0.037 0.000 0.851 56 R HN 0.329 nan 8.270 nan 0.000 0.434 57 L N 0.080 121.303 121.223 0.001 0.000 2.131 57 L HA -0.055 4.285 4.340 -0.001 0.000 0.206 57 L C 2.437 179.242 176.870 -0.109 0.000 1.087 57 L CA 0.677 55.494 54.840 -0.038 0.000 0.767 57 L CB -0.215 41.814 42.059 -0.050 0.000 0.917 57 L HN 0.221 nan 8.230 nan 0.000 0.441 58 I N 0.638 121.148 120.570 -0.099 0.000 2.315 58 I HA -0.291 3.879 4.170 -0.001 0.000 0.248 58 I C 2.698 178.725 176.117 -0.149 0.000 1.117 58 I CA 1.243 62.457 61.300 -0.144 0.000 1.404 58 I CB -0.276 37.669 38.000 -0.091 0.000 1.071 58 I HN 0.312 nan 8.210 nan 0.000 0.419 59 K N 1.352 121.712 120.400 -0.066 0.000 2.103 59 K HA -0.223 4.096 4.320 -0.001 0.000 0.207 59 K C 1.637 178.163 176.600 -0.124 0.000 1.048 59 K CA 1.727 57.968 56.287 -0.078 0.000 0.930 59 K CB -0.299 32.271 32.500 0.118 0.000 0.716 59 K HN 0.383 nan 8.250 nan 0.000 0.444 60 E N 0.536 120.692 120.200 -0.074 0.000 2.107 60 E HA -0.086 4.264 4.350 -0.001 0.000 0.191 60 E C 2.106 178.651 176.600 -0.092 0.000 0.982 60 E CA 0.833 57.223 56.400 -0.018 0.000 0.809 60 E CB -0.080 29.639 29.700 0.032 0.000 0.756 60 E HN 0.534 nan 8.360 nan 0.000 0.459 61 A N 0.517 123.121 122.820 -0.359 0.000 2.019 61 A HA -0.165 4.155 4.320 -0.001 0.000 0.219 61 A C 2.161 179.565 177.584 -0.300 0.000 1.164 61 A CA 0.862 52.482 52.037 -0.695 0.000 0.644 61 A CB -0.520 18.099 19.000 -0.635 0.000 0.805 61 A HN 0.332 nan 8.150 nan 0.000 0.449 62 C N 0.373 119.530 119.300 -0.240 0.000 2.576 62 C HA 0.076 4.536 4.460 -0.001 0.000 0.267 62 C C 0.862 175.789 174.990 -0.105 0.000 1.364 62 C CA -0.451 58.425 59.018 -0.236 0.000 1.723 62 C CB -1.351 25.994 27.740 -0.659 0.000 1.778 62 C HN 0.542 nan 8.230 nan 0.000 0.572 63 D N 1.502 121.915 120.400 0.021 0.000 2.342 63 D HA 0.003 4.642 4.640 -0.001 0.000 0.260 63 D C 1.012 177.374 176.300 0.104 0.000 1.278 63 D CA 0.378 54.434 54.000 0.092 0.000 0.910 63 D CB 0.359 41.236 40.800 0.128 0.000 1.079 63 D HN 0.469 nan 8.370 nan 0.000 0.496 64 E N 1.280 121.508 120.200 0.047 0.000 2.338 64 E HA -0.135 4.215 4.350 -0.001 0.000 0.197 64 E C 1.737 178.321 176.600 -0.026 0.000 1.007 64 E CA 0.600 57.004 56.400 0.008 0.000 0.849 64 E CB 0.206 29.906 29.700 -0.001 0.000 0.774 64 E HN 0.522 nan 8.360 nan 0.000 0.506 65 S N 0.340 116.028 115.700 -0.020 0.000 2.481 65 S HA -0.033 4.436 4.470 -0.001 0.000 0.231 65 S C 1.748 176.270 174.600 -0.130 0.000 0.996 65 S CA 0.356 58.524 58.200 -0.053 0.000 0.942 65 S CB 0.105 63.287 63.200 -0.030 0.000 0.768 65 S HN 0.173 nan 8.310 nan 0.000 0.520 66 R N -0.958 119.430 120.500 -0.187 0.000 2.287 66 R HA 0.421 4.760 4.340 -0.001 0.000 0.197 66 R C -0.824 174.947 176.300 -0.883 0.000 0.900 66 R CA 0.193 55.984 56.100 -0.515 0.000 1.052 66 R CB 0.395 30.352 30.300 -0.572 0.000 1.117 66 R HN 0.377 nan 8.270 nan 0.000 0.568 67 F N 0.133 119.992 119.950 -0.152 0.000 2.578 67 F HA 0.345 4.871 4.527 -0.001 0.000 0.311 67 F C -0.412 175.194 175.800 -0.324 0.000 1.094 67 F CA -1.429 56.424 58.000 -0.245 0.000 0.923 67 F CB 1.923 40.817 39.000 -0.177 0.000 1.230 67 F HN -0.246 nan 8.300 nan 0.000 0.450 68 D N 1.138 121.278 120.400 -0.432 0.000 2.374 68 D HA 0.258 4.897 4.640 -0.001 0.000 0.239 68 D C -0.955 175.149 176.300 -0.327 0.000 0.991 68 D CA -0.857 52.887 54.000 -0.428 0.000 0.960 68 D CB 1.744 42.231 40.800 -0.521 0.000 1.284 68 D HN 0.489 nan 8.370 nan 0.000 0.512 69 K N 1.580 121.888 120.400 -0.155 0.000 2.472 69 K HA 0.024 4.344 4.320 -0.001 0.000 0.280 69 K C -0.440 176.248 176.600 0.147 0.000 1.028 69 K CA -0.036 56.214 56.287 -0.061 0.000 1.045 69 K CB 0.184 32.574 32.500 -0.183 0.000 0.902 69 K HN 0.327 nan 8.250 nan 0.000 0.478 70 N N 3.737 122.528 118.700 0.153 0.000 2.456 70 N HA 0.246 4.986 4.740 -0.001 0.000 0.296 70 N C -1.219 174.163 175.510 -0.213 0.000 1.102 70 N CA -0.652 52.523 53.050 0.208 0.000 0.924 70 N CB 0.808 39.459 38.487 0.274 0.000 1.186 70 N HN 0.497 nan 8.380 nan 0.000 0.492 71 L N 2.423 123.309 121.223 -0.562 0.000 2.295 71 L HA 0.283 4.623 4.340 -0.001 0.000 0.288 71 L C 0.765 177.488 176.870 -0.244 0.000 1.079 71 L CA -0.674 53.846 54.840 -0.533 0.000 0.830 71 L CB 0.329 41.890 42.059 -0.830 0.000 1.200 71 L HN 0.647 nan 8.230 nan 0.000 0.438 72 S N 1.643 117.232 115.700 -0.184 0.000 2.587 72 S HA -0.022 4.448 4.470 -0.001 0.000 0.260 72 S C 0.908 175.421 174.600 -0.146 0.000 1.353 72 S CA -0.399 57.720 58.200 -0.135 0.000 0.995 72 S CB 1.140 64.270 63.200 -0.115 0.000 0.912 72 S HN 0.616 nan 8.310 nan 0.000 0.568 73 Q N 1.120 120.851 119.800 -0.117 0.000 2.112 73 Q HA -0.091 4.249 4.340 -0.001 0.000 0.206 73 Q C 2.402 178.336 176.000 -0.111 0.000 0.987 73 Q CA 2.395 58.109 55.803 -0.148 0.000 0.858 73 Q CB -1.217 27.498 28.738 -0.038 0.000 0.905 73 Q HN 0.914 nan 8.270 nan 0.000 0.420 74 A N -0.177 122.634 122.820 -0.014 0.000 1.865 74 A HA -0.173 4.146 4.320 -0.001 0.000 0.217 74 A C 2.076 179.654 177.584 -0.011 0.000 1.191 74 A CA 1.521 53.589 52.037 0.051 0.000 0.623 74 A CB -0.825 18.190 19.000 0.026 0.000 0.826 74 A HN 0.425 nan 8.150 nan 0.000 0.444 75 L N -0.921 120.239 121.223 -0.106 0.000 2.141 75 L HA -0.180 4.159 4.340 -0.001 0.000 0.209 75 L C 2.555 179.291 176.870 -0.222 0.000 1.094 75 L CA 1.519 56.252 54.840 -0.177 0.000 0.763 75 L CB -0.466 41.455 42.059 -0.230 0.000 0.908 75 L HN 0.403 nan 8.230 nan 0.000 0.437 76 K N -0.424 119.826 120.400 -0.251 0.000 2.097 76 K HA -0.164 4.155 4.320 -0.001 0.000 0.206 76 K C 2.006 178.452 176.600 -0.257 0.000 1.049 76 K CA 1.397 57.505 56.287 -0.299 0.000 0.933 76 K CB -0.140 32.129 32.500 -0.385 0.000 0.717 76 K HN 0.100 nan 8.250 nan 0.000 0.442 77 F N 0.370 120.285 119.950 -0.058 0.000 2.234 77 F HA -0.114 4.412 4.527 -0.001 0.000 0.296 77 F C 2.222 177.998 175.800 -0.040 0.000 1.089 77 F CA 0.496 58.495 58.000 -0.001 0.000 1.343 77 F CB -0.708 38.308 39.000 0.026 0.000 1.040 77 F HN -0.258 nan 8.300 nan 0.000 0.498 78 V N 0.204 120.101 119.914 -0.027 0.000 2.392 78 V HA -0.298 3.822 4.120 -0.001 0.000 0.249 78 V C 2.500 178.147 176.094 -0.744 0.000 1.059 78 V CA 1.919 63.900 62.300 -0.531 0.000 1.051 78 V CB -0.755 30.841 31.823 -0.379 0.000 0.658 78 V HN 0.237 nan 8.190 nan 0.000 0.455 79 R N 0.290 120.559 120.500 -0.384 0.000 2.211 79 R HA -0.204 4.135 4.340 -0.001 0.000 0.240 79 R C 1.843 178.001 176.300 -0.238 0.000 1.144 79 R CA 1.704 57.605 56.100 -0.332 0.000 0.992 79 R CB -0.356 29.798 30.300 -0.243 0.000 0.869 79 R HN 0.553 nan 8.270 nan 0.000 0.462 80 D N -0.211 120.141 120.400 -0.081 0.000 2.221 80 D HA -0.185 4.455 4.640 -0.001 0.000 0.204 80 D C 1.322 177.736 176.300 0.190 0.000 0.982 80 D CA 1.432 55.510 54.000 0.130 0.000 0.857 80 D CB -0.056 40.962 40.800 0.364 0.000 0.934 80 D HN 0.512 nan 8.370 nan 0.000 0.475 81 F N -1.704 118.288 119.950 0.070 0.000 2.752 81 F HA 0.571 5.098 4.527 -0.000 0.000 0.310 81 F C 1.779 177.647 175.800 0.112 0.000 1.097 81 F CA -0.317 57.735 58.000 0.086 0.000 1.238 81 F CB -0.121 38.886 39.000 0.012 0.000 1.061 81 F HN -0.116 nan 8.300 nan 0.000 0.591 82 A N 0.816 123.449 122.820 -0.312 0.000 2.308 82 A HA 0.594 4.913 4.320 -0.001 0.000 0.217 82 A C 1.850 179.123 177.584 -0.517 0.000 1.216 82 A CA 0.480 52.395 52.037 -0.203 0.000 0.864 82 A CB -1.221 17.611 19.000 -0.280 0.000 0.902 82 A HN 0.718 nan 8.150 nan 0.000 0.499 83 G N 1.421 109.721 108.800 -0.833 0.000 2.627 83 G HA2 -0.395 3.564 3.960 -0.001 0.000 0.312 83 G HA3 -0.395 3.564 3.960 -0.001 0.000 0.312 83 G C 0.250 174.752 174.900 -0.662 0.000 1.299 83 G CA 0.621 44.952 45.100 -1.282 0.000 0.989 83 G HN 0.920 nan 8.290 nan 0.000 0.547 84 D N 1.603 121.703 120.400 -0.499 0.000 2.538 84 D HA 0.431 5.071 4.640 -0.001 0.000 0.234 84 D C 1.168 177.483 176.300 0.025 0.000 1.191 84 D CA 0.721 54.656 54.000 -0.108 0.000 0.828 84 D CB -0.627 40.198 40.800 0.041 0.000 0.981 84 D HN 0.845 nan 8.370 nan 0.000 0.490 85 G N 0.098 108.892 108.800 -0.011 0.000 2.732 85 G HA2 0.081 4.041 3.960 -0.001 0.000 0.244 85 G HA3 0.081 4.041 3.960 -0.001 0.000 0.244 85 G C 1.070 176.019 174.900 0.081 0.000 1.226 85 G CA -0.612 44.551 45.100 0.104 0.000 0.860 85 G HN 0.303 nan 8.290 nan 0.000 0.583 86 L N 0.662 121.959 121.223 0.124 0.000 2.127 86 L HA -0.173 4.166 4.340 -0.001 0.000 0.211 86 L C 3.127 180.061 176.870 0.107 0.000 1.089 86 L CA 1.630 56.581 54.840 0.187 0.000 0.757 86 L CB -0.233 41.922 42.059 0.161 0.000 0.899 86 L HN 0.650 nan 8.230 nan 0.000 0.434 87 A N -1.013 121.778 122.820 -0.049 0.000 2.072 87 A HA -0.072 4.248 4.320 -0.001 0.000 0.216 87 A C 1.930 179.406 177.584 -0.180 0.000 1.156 87 A CA 1.451 53.416 52.037 -0.120 0.000 0.701 87 A CB -0.344 18.560 19.000 -0.161 0.000 0.816 87 A HN 0.464 nan 8.150 nan 0.000 0.458 88 T N -3.196 111.243 114.554 -0.191 0.000 3.132 88 T HA 0.340 4.690 4.350 -0.001 0.000 0.274 88 T C 0.318 174.824 174.700 -0.324 0.000 1.011 88 T CA 0.091 62.017 62.100 -0.292 0.000 0.899 88 T CB 0.038 68.728 68.868 -0.298 0.000 1.089 88 T HN 0.065 nan 8.240 nan 0.000 0.543 89 S N 1.313 116.887 115.700 -0.209 0.000 2.616 89 S HA 0.529 4.999 4.470 -0.001 0.000 0.277 89 S C -0.613 173.802 174.600 -0.307 0.000 1.234 89 S CA -0.913 57.201 58.200 -0.143 0.000 1.028 89 S CB 0.429 63.698 63.200 0.116 0.000 0.988 89 S HN 0.511 nan 8.310 nan 0.000 0.522 90 W N 1.114 122.287 121.300 -0.213 0.000 2.251 90 W HA 0.239 4.899 4.660 -0.001 0.000 0.329 90 W C 1.700 177.962 176.519 -0.428 0.000 1.234 90 W CA -0.459 56.651 57.345 -0.393 0.000 1.228 90 W CB -0.220 28.822 29.460 -0.698 0.000 1.135 90 W HN 0.628 nan 8.180 nan 0.000 0.576 91 T N 0.518 114.924 114.554 -0.248 0.000 2.759 91 T HA -0.283 4.067 4.350 -0.001 0.000 0.269 91 T C 1.495 176.205 174.700 0.017 0.000 1.042 91 T CA 1.943 63.833 62.100 -0.349 0.000 1.140 91 T CB -0.430 68.213 68.868 -0.376 0.000 0.864 91 T HN 0.566 nan 8.240 nan 0.000 0.455 92 H N 0.618 119.790 119.070 0.170 0.000 2.547 92 H HA 0.278 4.833 4.556 -0.001 0.000 0.266 92 H C 0.277 175.708 175.328 0.173 0.000 0.988 92 H CA 0.068 56.210 56.048 0.157 0.000 1.147 92 H CB -0.116 29.704 29.762 0.096 0.000 1.365 92 H HN 0.386 nan 8.280 nan 0.000 0.589 93 E N 2.263 122.531 120.200 0.112 0.000 2.316 93 E HA 0.012 4.361 4.350 -0.001 0.000 0.275 93 E C 1.035 177.771 176.600 0.228 0.000 1.029 93 E CA -0.312 56.205 56.400 0.195 0.000 0.871 93 E CB 1.829 31.636 29.700 0.179 0.000 1.022 93 E HN 0.314 nan 8.360 nan 0.000 0.418 94 K N 3.498 124.011 120.400 0.188 0.000 2.113 94 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 94 K C 1.124 177.816 176.600 0.154 0.000 1.047 94 K CA 1.553 57.936 56.287 0.160 0.000 0.928 94 K CB 0.100 32.673 32.500 0.122 0.000 0.716 94 K HN 0.341 nan 8.250 nan 0.000 0.446 95 N N -0.154 118.642 118.700 0.160 0.000 2.459 95 N HA -0.134 4.606 4.740 -0.001 0.000 0.181 95 N C 1.050 176.646 175.510 0.144 0.000 1.046 95 N CA 0.839 53.973 53.050 0.140 0.000 0.904 95 N CB -0.203 38.374 38.487 0.150 0.000 0.964 95 N HN 0.389 nan 8.380 nan 0.000 0.444 96 W N 2.175 123.521 121.300 0.076 0.000 2.381 96 W HA -0.131 4.528 4.660 -0.001 0.000 0.323 96 W C 2.349 178.932 176.519 0.107 0.000 1.194 96 W CA 1.515 58.900 57.345 0.067 0.000 1.296 96 W CB -0.467 29.005 29.460 0.021 0.000 1.175 96 W HN -0.157 nan 8.180 nan 0.000 0.465 97 K N 0.939 121.260 120.400 -0.133 0.000 2.148 97 K HA -0.148 4.171 4.320 -0.001 0.000 0.204 97 K C 2.109 178.570 176.600 -0.232 0.000 1.050 97 K CA 1.633 57.678 56.287 -0.403 0.000 0.942 97 K CB -0.439 32.081 32.500 0.032 0.000 0.724 97 K HN 0.068 nan 8.250 nan 0.000 0.446 98 K N -0.471 119.876 120.400 -0.088 0.000 1.991 98 K HA -0.142 4.177 4.320 -0.001 0.000 0.212 98 K C 1.955 178.507 176.600 -0.079 0.000 1.049 98 K CA 1.595 57.856 56.287 -0.044 0.000 0.932 98 K CB -0.298 32.211 32.500 0.015 0.000 0.717 98 K HN 0.228 nan 8.250 nan 0.000 0.441 99 A N 0.144 122.912 122.820 -0.087 0.000 1.969 99 A HA -0.202 4.118 4.320 -0.001 0.000 0.218 99 A C 1.880 179.399 177.584 -0.109 0.000 1.169 99 A CA 1.860 53.868 52.037 -0.048 0.000 0.635 99 A CB -0.774 18.244 19.000 0.031 0.000 0.810 99 A HN 0.547 nan 8.150 nan 0.000 0.445 100 H N 0.777 119.599 119.070 -0.414 0.000 2.293 100 H HA -0.117 4.438 4.556 -0.001 0.000 0.300 100 H C 1.951 177.145 175.328 -0.223 0.000 1.082 100 H CA 2.241 58.029 56.048 -0.434 0.000 1.308 100 H CB -0.152 29.024 29.762 -0.976 0.000 1.375 100 H HN 0.400 nan 8.280 nan 0.000 0.495 101 N N 0.344 118.865 118.700 -0.299 0.000 2.120 101 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 101 N C 2.181 177.593 175.510 -0.163 0.000 1.024 101 N CA 1.563 54.477 53.050 -0.227 0.000 0.852 101 N CB -0.335 38.094 38.487 -0.096 0.000 1.003 101 N HN 0.456 nan 8.380 nan 0.000 0.424 102 I N 0.440 120.947 120.570 -0.105 0.000 2.286 102 I HA -0.198 3.971 4.170 -0.001 0.000 0.248 102 I C 1.646 177.722 176.117 -0.069 0.000 1.115 102 I CA 1.022 62.292 61.300 -0.050 0.000 1.392 102 I CB -0.023 37.972 38.000 -0.009 0.000 1.065 102 I HN 0.065 nan 8.210 nan 0.000 0.418 103 L N -0.987 120.181 121.223 -0.090 0.000 2.590 103 L HA 0.031 4.371 4.340 -0.001 0.000 0.227 103 L C 2.101 178.959 176.870 -0.020 0.000 1.099 103 L CA -0.181 54.619 54.840 -0.068 0.000 0.872 103 L CB 0.006 42.091 42.059 0.044 0.000 1.088 103 L HN 0.173 nan 8.230 nan 0.000 0.479 104 L N 1.823 122.974 121.223 -0.119 0.000 2.043 104 L HA -0.133 4.207 4.340 -0.001 0.000 0.212 104 L C -0.522 176.336 176.870 -0.021 0.000 1.075 104 L CA 2.333 57.127 54.840 -0.077 0.000 0.752 104 L CB -1.271 40.617 42.059 -0.285 0.000 0.891 104 L HN 0.115 nan 8.230 nan 0.000 0.432 105 P HA -0.052 nan 4.420 nan 0.000 0.223 105 P C 1.683 178.788 177.300 -0.325 0.000 1.151 105 P CA 1.087 64.077 63.100 -0.184 0.000 0.787 105 P CB -0.034 31.558 31.700 -0.179 0.000 0.788 106 S N -1.432 113.975 115.700 -0.488 0.000 2.474 106 S HA -0.021 4.449 4.470 -0.001 0.000 0.235 106 S C 0.709 174.894 174.600 -0.691 0.000 0.997 106 S CA 0.906 58.704 58.200 -0.670 0.000 0.949 106 S CB -0.775 61.961 63.200 -0.774 0.000 0.766 106 S HN 0.179 nan 8.310 nan 0.000 0.517 107 F N 1.749 121.683 119.950 -0.027 0.000 2.772 107 F HA 0.294 4.820 4.527 -0.001 0.000 0.302 107 F C 1.066 176.885 175.800 0.032 0.000 1.136 107 F CA -0.721 57.335 58.000 0.093 0.000 1.322 107 F CB -0.114 38.952 39.000 0.110 0.000 0.967 107 F HN -0.004 nan 8.300 nan 0.000 0.513 108 S N -0.723 114.981 115.700 0.008 0.000 2.632 108 S HA 0.150 4.620 4.470 -0.001 0.000 0.267 108 S C 1.234 175.805 174.600 -0.047 0.000 1.276 108 S CA -0.713 57.477 58.200 -0.016 0.000 0.998 108 S CB 1.204 64.363 63.200 -0.069 0.000 0.953 108 S HN 0.159 nan 8.310 nan 0.000 0.547 109 Q N 0.707 120.489 119.800 -0.031 0.000 2.119 109 Q HA -0.150 4.189 4.340 -0.001 0.000 0.201 109 Q C 2.195 178.077 176.000 -0.197 0.000 0.972 109 Q CA 1.611 57.385 55.803 -0.048 0.000 0.847 109 Q CB -0.805 27.945 28.738 0.020 0.000 0.903 109 Q HN 0.946 nan 8.270 nan 0.000 0.433 110 Q N 0.167 119.860 119.800 -0.178 0.000 2.077 110 Q HA -0.202 4.138 4.340 -0.001 0.000 0.206 110 Q C 1.864 177.683 176.000 -0.302 0.000 0.989 110 Q CA 1.859 57.528 55.803 -0.224 0.000 0.853 110 Q CB -0.051 28.593 28.738 -0.158 0.000 0.907 110 Q HN 0.362 nan 8.270 nan 0.000 0.418 111 A N 0.508 123.136 122.820 -0.319 0.000 1.877 111 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 111 A C 2.046 179.214 177.584 -0.693 0.000 1.186 111 A CA 1.575 53.285 52.037 -0.546 0.000 0.620 111 A CB -0.473 18.222 19.000 -0.509 0.000 0.822 111 A HN 0.401 nan 8.150 nan 0.000 0.443 112 M N -0.089 119.310 119.600 -0.334 0.000 2.108 112 M HA -0.150 4.330 4.480 -0.001 0.000 0.261 112 M C 1.939 178.085 176.300 -0.257 0.000 1.066 112 M CA 1.709 56.919 55.300 -0.149 0.000 1.107 112 M CB -1.239 31.363 32.600 0.004 0.000 1.356 112 M HN 0.418 nan 8.290 nan 0.000 0.406 113 K N -0.428 119.659 120.400 -0.521 0.000 2.063 113 K HA -0.127 4.193 4.320 -0.001 0.000 0.208 113 K C 2.072 178.518 176.600 -0.257 0.000 1.048 113 K CA 1.443 57.366 56.287 -0.606 0.000 0.928 113 K CB -0.592 31.487 32.500 -0.702 0.000 0.713 113 K HN 0.500 nan 8.250 nan 0.000 0.442 114 G N 0.023 108.646 108.800 -0.295 0.000 2.422 114 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.218 114 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.218 114 G C 1.000 175.851 174.900 -0.081 0.000 1.140 114 G CA 0.537 45.506 45.100 -0.218 0.000 0.775 114 G HN 0.205 nan 8.290 nan 0.000 0.545 115 Y N -0.144 120.146 120.300 -0.016 0.000 2.439 115 Y HA 0.042 4.592 4.550 -0.001 0.000 0.292 115 Y C 2.351 178.283 175.900 0.054 0.000 1.130 115 Y CA 0.186 58.297 58.100 0.019 0.000 1.254 115 Y CB -1.013 37.451 38.460 0.006 0.000 1.000 115 Y HN 0.461 nan 8.280 nan 0.000 0.554 116 H N 0.127 119.288 119.070 0.152 0.000 2.319 116 H HA -0.184 4.372 4.556 -0.001 0.000 0.297 116 H C 2.265 177.685 175.328 0.154 0.000 1.097 116 H CA 1.943 58.113 56.048 0.203 0.000 1.285 116 H CB -0.043 29.872 29.762 0.255 0.000 1.368 116 H HN 0.220 nan 8.280 nan 0.000 0.495 117 A N 0.294 123.241 122.820 0.210 0.000 1.902 117 A HA -0.174 4.146 4.320 -0.001 0.000 0.217 117 A C 2.474 180.092 177.584 0.057 0.000 1.181 117 A CA 1.821 53.938 52.037 0.133 0.000 0.623 117 A CB -0.642 18.434 19.000 0.127 0.000 0.818 117 A HN 0.550 nan 8.150 nan 0.000 0.443 118 M N -1.262 118.386 119.600 0.079 0.000 2.229 118 M HA -0.070 4.410 4.480 -0.001 0.000 0.264 118 M C 2.314 178.638 176.300 0.040 0.000 1.063 118 M CA 1.305 56.647 55.300 0.070 0.000 1.114 118 M CB -0.350 32.313 32.600 0.105 0.000 1.387 118 M HN 0.417 nan 8.290 nan 0.000 0.420 119 M N -0.701 118.899 119.600 0.000 0.000 2.117 119 M HA -0.181 4.298 4.480 -0.001 0.000 0.262 119 M C 2.128 178.379 176.300 -0.082 0.000 1.065 119 M CA 1.249 56.520 55.300 -0.048 0.000 1.114 119 M CB -0.483 32.055 32.600 -0.104 0.000 1.361 119 M HN 0.107 nan 8.290 nan 0.000 0.408 120 V N 0.668 120.495 119.914 -0.146 0.000 2.392 120 V HA -0.301 3.818 4.120 -0.001 0.000 0.249 120 V C 2.181 178.247 176.094 -0.047 0.000 1.059 120 V CA 2.032 64.266 62.300 -0.110 0.000 1.051 120 V CB -0.808 30.959 31.823 -0.094 0.000 0.658 120 V HN 0.533 nan 8.190 nan 0.000 0.455 121 D N 0.315 120.707 120.400 -0.014 0.000 2.106 121 D HA -0.201 4.438 4.640 -0.001 0.000 0.191 121 D C 2.028 178.331 176.300 0.004 0.000 0.997 121 D CA 1.738 55.742 54.000 0.007 0.000 0.834 121 D CB 0.018 40.840 40.800 0.037 0.000 0.956 121 D HN 0.323 nan 8.370 nan 0.000 0.448 122 I N 1.223 121.812 120.570 0.032 0.000 2.353 122 I HA -0.117 4.053 4.170 -0.001 0.000 0.248 122 I C 2.714 178.814 176.117 -0.028 0.000 1.119 122 I CA 0.733 62.079 61.300 0.076 0.000 1.417 122 I CB -1.642 36.451 38.000 0.155 0.000 1.078 122 I HN -0.034 nan 8.210 nan 0.000 0.421 123 A N 0.807 123.594 122.820 -0.057 0.000 1.933 123 A HA -0.133 4.186 4.320 -0.001 0.000 0.218 123 A C 2.557 180.023 177.584 -0.197 0.000 1.175 123 A CA 1.688 53.654 52.037 -0.119 0.000 0.628 123 A CB -0.929 18.022 19.000 -0.082 0.000 0.814 123 A HN 0.237 nan 8.150 nan 0.000 0.444 124 V N 0.023 119.841 119.914 -0.160 0.000 2.343 124 V HA -0.316 3.804 4.120 -0.001 0.000 0.247 124 V C 2.627 178.559 176.094 -0.270 0.000 1.051 124 V CA 2.198 64.388 62.300 -0.183 0.000 1.036 124 V CB -0.890 30.866 31.823 -0.112 0.000 0.654 124 V HN 0.638 nan 8.190 nan 0.000 0.451 125 Q N -0.726 118.892 119.800 -0.303 0.000 2.096 125 Q HA -0.203 4.137 4.340 -0.001 0.000 0.204 125 Q C 2.361 177.805 176.000 -0.926 0.000 0.982 125 Q CA 1.519 57.025 55.803 -0.494 0.000 0.850 125 Q CB -0.279 28.229 28.738 -0.384 0.000 0.901 125 Q HN 0.497 nan 8.270 nan 0.000 0.422 126 L N 0.565 121.177 121.223 -1.019 0.000 1.994 126 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 126 L C 2.207 178.567 176.870 -0.850 0.000 1.071 126 L CA 1.549 55.720 54.840 -1.115 0.000 0.745 126 L CB -0.557 41.045 42.059 -0.761 0.000 0.892 126 L HN 0.121 nan 8.230 nan 0.000 0.431 127 V N 0.110 119.725 119.914 -0.498 0.000 2.427 127 V HA -0.287 3.833 4.120 -0.001 0.000 0.248 127 V C 2.621 178.672 176.094 -0.072 0.000 1.051 127 V CA 1.593 63.788 62.300 -0.174 0.000 1.048 127 V CB -0.523 31.194 31.823 -0.176 0.000 0.666 127 V HN 0.529 nan 8.190 nan 0.000 0.456 128 Q N -0.122 119.558 119.800 -0.201 0.000 2.084 128 Q HA -0.258 4.082 4.340 -0.001 0.000 0.202 128 Q C 2.373 178.312 176.000 -0.101 0.000 0.978 128 Q CA 1.835 57.561 55.803 -0.129 0.000 0.844 128 Q CB -0.252 28.389 28.738 -0.162 0.000 0.898 128 Q HN 0.592 nan 8.270 nan 0.000 0.426 129 K N 0.092 120.358 120.400 -0.225 0.000 2.020 129 K HA -0.212 4.108 4.320 -0.001 0.000 0.212 129 K C 1.689 178.362 176.600 0.121 0.000 1.050 129 K CA 1.744 57.965 56.287 -0.109 0.000 0.929 129 K CB -0.086 32.293 32.500 -0.201 0.000 0.714 129 K HN 0.231 nan 8.250 nan 0.000 0.443 130 W N 1.656 122.868 121.300 -0.146 0.000 2.388 130 W HA -0.060 4.600 4.660 -0.001 0.000 0.294 130 W C 1.998 178.506 176.519 -0.019 0.000 1.212 130 W CA 0.406 57.621 57.345 -0.217 0.000 1.271 130 W CB -0.686 28.404 29.460 -0.617 0.000 1.126 130 W HN 0.217 nan 8.180 nan 0.000 0.535 131 E N 0.094 120.522 120.200 0.380 0.000 2.204 131 E HA -0.154 4.195 4.350 -0.001 0.000 0.195 131 E C 1.865 178.548 176.600 0.139 0.000 0.990 131 E CA 1.030 57.611 56.400 0.302 0.000 0.821 131 E CB -0.311 29.492 29.700 0.172 0.000 0.750 131 E HN 0.381 nan 8.360 nan 0.000 0.477 132 R N 0.030 120.584 120.500 0.091 0.000 2.317 132 R HA 0.186 4.525 4.340 -0.001 0.000 0.208 132 R C 0.713 177.026 176.300 0.022 0.000 0.914 132 R CA -0.182 55.941 56.100 0.039 0.000 1.060 132 R CB 0.176 30.483 30.300 0.012 0.000 1.015 132 R HN 0.043 nan 8.270 nan 0.000 0.498 133 L N 1.756 122.991 121.223 0.021 0.000 2.467 133 L HA 0.029 4.369 4.340 -0.001 0.000 0.270 133 L C 0.528 177.383 176.870 -0.025 0.000 1.205 133 L CA -0.078 54.748 54.840 -0.024 0.000 0.828 133 L CB 0.222 42.235 42.059 -0.076 0.000 1.101 133 L HN 0.152 nan 8.230 nan 0.000 0.479 134 N N 0.782 119.460 118.700 -0.037 0.000 2.379 134 N HA 0.297 5.037 4.740 -0.001 0.000 0.260 134 N C -0.144 175.341 175.510 -0.042 0.000 1.254 134 N CA -0.477 52.555 53.050 -0.030 0.000 0.958 134 N CB 0.710 39.182 38.487 -0.026 0.000 1.208 134 N HN 0.680 nan 8.380 nan 0.000 0.532 135 A N 0.274 123.075 122.820 -0.033 0.000 2.587 135 A HA -0.014 4.305 4.320 -0.001 0.000 0.235 135 A C 0.503 178.058 177.584 -0.049 0.000 1.044 135 A CA 0.297 52.311 52.037 -0.038 0.000 0.754 135 A CB -0.238 18.747 19.000 -0.026 0.000 0.968 135 A HN 0.790 nan 8.150 nan 0.000 0.509 136 D N -0.156 120.205 120.400 -0.066 0.000 2.978 136 D HA -0.140 4.499 4.640 -0.001 0.000 0.205 136 D C 0.224 176.481 176.300 -0.072 0.000 1.093 136 D CA 1.946 55.904 54.000 -0.071 0.000 1.006 136 D CB -1.158 39.620 40.800 -0.037 0.000 1.116 136 D HN 0.890 nan 8.370 nan 0.000 0.419 137 E N 0.383 120.530 120.200 -0.089 0.000 2.374 137 E HA 0.225 4.575 4.350 -0.001 0.000 0.260 137 E C 0.885 177.388 176.600 -0.162 0.000 1.101 137 E CA -0.174 56.160 56.400 -0.110 0.000 0.907 137 E CB 0.803 30.422 29.700 -0.135 0.000 1.014 137 E HN 0.423 nan 8.360 nan 0.000 0.427 138 H N 0.089 119.025 119.070 -0.223 0.000 2.812 138 H HA 0.558 5.113 4.556 -0.001 0.000 0.355 138 H C -0.771 174.392 175.328 -0.275 0.000 1.207 138 H CA -1.036 54.828 56.048 -0.306 0.000 1.217 138 H CB 0.853 30.456 29.762 -0.265 0.000 1.874 138 H HN 0.300 nan 8.280 nan 0.000 0.581 139 I N 0.969 121.389 120.570 -0.250 0.000 2.404 139 I HA 0.133 4.302 4.170 -0.001 0.000 0.293 139 I C -0.225 175.797 176.117 -0.159 0.000 0.992 139 I CA -0.524 60.566 61.300 -0.350 0.000 1.149 139 I CB 1.998 39.564 38.000 -0.723 0.000 1.315 139 I HN 0.495 nan 8.210 nan 0.000 0.446 140 E N 5.170 125.312 120.200 -0.096 0.000 2.014 140 E HA 0.154 4.504 4.350 -0.001 0.000 0.275 140 E C 0.573 177.137 176.600 -0.061 0.000 0.997 140 E CA -0.279 56.089 56.400 -0.054 0.000 0.804 140 E CB 1.571 31.267 29.700 -0.007 0.000 1.090 140 E HN 0.443 nan 8.360 nan 0.000 0.401 141 V N 5.377 125.183 119.914 -0.180 0.000 2.244 141 V HA -0.153 3.966 4.120 -0.001 0.000 0.244 141 V C -0.964 175.141 176.094 0.018 0.000 1.042 141 V CA 1.553 63.785 62.300 -0.114 0.000 1.006 141 V CB -1.038 30.570 31.823 -0.358 0.000 0.641 141 V HN 0.576 nan 8.190 nan 0.000 0.446 142 P HA -0.089 nan 4.420 nan 0.000 0.219 142 P C 1.342 178.654 177.300 0.021 0.000 1.150 142 P CA 1.169 64.269 63.100 0.000 0.000 0.814 142 P CB 0.064 31.733 31.700 -0.051 0.000 0.787 143 E N 0.171 120.380 120.200 0.015 0.000 2.058 143 E HA -0.185 4.164 4.350 -0.001 0.000 0.194 143 E C 1.832 178.451 176.600 0.031 0.000 0.997 143 E CA 1.449 57.859 56.400 0.017 0.000 0.801 143 E CB -0.944 28.764 29.700 0.013 0.000 0.746 143 E HN 0.225 nan 8.360 nan 0.000 0.450 144 D N -0.767 119.697 120.400 0.106 0.000 2.149 144 D HA -0.070 4.569 4.640 -0.001 0.000 0.201 144 D C 1.720 178.107 176.300 0.145 0.000 0.972 144 D CA 0.728 54.840 54.000 0.186 0.000 0.835 144 D CB -0.017 41.038 40.800 0.425 0.000 0.966 144 D HN 0.103 nan 8.370 nan 0.000 0.476 145 M N 0.237 119.920 119.600 0.138 0.000 2.175 145 M HA -0.073 4.407 4.480 -0.001 0.000 0.264 145 M C 2.047 178.400 176.300 0.088 0.000 1.063 145 M CA 1.070 56.443 55.300 0.122 0.000 1.119 145 M CB -1.228 31.444 32.600 0.121 0.000 1.377 145 M HN -0.074 nan 8.290 nan 0.000 0.415 146 T N 0.092 114.680 114.554 0.056 0.000 2.857 146 T HA -0.051 4.299 4.350 -0.001 0.000 0.266 146 T C 1.996 176.660 174.700 -0.060 0.000 1.048 146 T CA 0.895 63.028 62.100 0.055 0.000 1.139 146 T CB -0.078 68.828 68.868 0.063 0.000 0.874 146 T HN 0.362 nan 8.240 nan 0.000 0.455 147 R N 0.489 120.881 120.500 -0.180 0.000 2.096 147 R HA -0.059 4.281 4.340 -0.001 0.000 0.240 147 R C 2.470 178.535 176.300 -0.392 0.000 1.139 147 R CA 1.336 57.157 56.100 -0.466 0.000 0.952 147 R CB -0.679 29.033 30.300 -0.979 0.000 0.854 147 R HN 0.318 nan 8.270 nan 0.000 0.436 148 L N 0.771 121.922 121.223 -0.121 0.000 2.027 148 L HA -0.169 4.170 4.340 -0.001 0.000 0.206 148 L C 2.572 179.514 176.870 0.119 0.000 1.074 148 L CA 2.175 57.104 54.840 0.150 0.000 0.745 148 L CB -0.520 41.681 42.059 0.237 0.000 0.898 148 L HN 0.306 nan 8.230 nan 0.000 0.433 149 T N -2.222 112.403 114.554 0.118 0.000 2.821 149 T HA -0.196 4.154 4.350 -0.001 0.000 0.267 149 T C 1.862 176.658 174.700 0.159 0.000 1.046 149 T CA 1.225 63.438 62.100 0.189 0.000 1.139 149 T CB -0.647 68.365 68.868 0.240 0.000 0.871 149 T HN 0.281 nan 8.240 nan 0.000 0.454 150 L N 1.970 123.172 121.223 -0.035 0.000 1.994 150 L HA 0.014 4.353 4.340 -0.001 0.000 0.208 150 L C 1.920 178.733 176.870 -0.095 0.000 1.071 150 L CA 2.023 56.656 54.840 -0.344 0.000 0.745 150 L CB -0.969 40.651 42.059 -0.732 0.000 0.892 150 L HN 0.098 nan 8.230 nan 0.000 0.431 151 D N -1.291 119.124 120.400 0.025 0.000 2.178 151 D HA -0.152 4.488 4.640 -0.001 0.000 0.201 151 D C 2.064 178.516 176.300 0.254 0.000 0.980 151 D CA 1.606 55.740 54.000 0.224 0.000 0.842 151 D CB -0.116 40.794 40.800 0.184 0.000 0.948 151 D HN 0.385 nan 8.370 nan 0.000 0.472 152 T N 0.343 115.032 114.554 0.224 0.000 2.737 152 T HA -0.108 4.242 4.350 -0.001 0.000 0.265 152 T C 1.901 176.800 174.700 0.330 0.000 1.038 152 T CA 0.417 62.666 62.100 0.248 0.000 1.144 152 T CB -0.198 68.806 68.868 0.227 0.000 0.866 152 T HN 0.061 nan 8.240 nan 0.000 0.434 153 I N 1.771 122.555 120.570 0.356 0.000 2.252 153 I HA 0.029 4.198 4.170 -0.001 0.000 0.245 153 I C 2.463 178.819 176.117 0.399 0.000 1.102 153 I CA 1.114 62.613 61.300 0.333 0.000 1.385 153 I CB -0.992 37.186 38.000 0.296 0.000 1.064 153 I HN 0.249 nan 8.210 nan 0.000 0.414 154 G N 0.310 109.397 108.800 0.480 0.000 2.440 154 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.218 154 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.218 154 G C 1.617 176.734 174.900 0.363 0.000 1.154 154 G CA 1.164 46.600 45.100 0.560 0.000 0.767 154 G HN 0.426 nan 8.290 nan 0.000 0.552 155 L N 0.203 121.584 121.223 0.264 0.000 2.068 155 L HA 0.124 4.463 4.340 -0.001 0.000 0.204 155 L C 2.814 179.760 176.870 0.127 0.000 1.076 155 L CA 1.382 56.321 54.840 0.165 0.000 0.753 155 L CB -0.640 41.502 42.059 0.138 0.000 0.910 155 L HN 0.247 nan 8.230 nan 0.000 0.439 156 C N -0.194 119.179 119.300 0.122 0.000 2.440 156 C HA 0.026 4.485 4.460 -0.001 0.000 0.278 156 C C 2.673 177.584 174.990 -0.131 0.000 1.295 156 C CA 0.670 59.709 59.018 0.036 0.000 1.738 156 C CB -1.766 25.982 27.740 0.013 0.000 1.987 156 C HN 0.737 nan 8.230 nan 0.000 0.492 157 G N -1.111 107.552 108.800 -0.229 0.000 2.411 157 G HA2 0.048 4.007 3.960 -0.001 0.000 0.213 157 G HA3 0.048 4.007 3.960 -0.001 0.000 0.213 157 G C 0.960 175.276 174.900 -0.973 0.000 1.166 157 G CA 0.605 45.250 45.100 -0.758 0.000 0.802 157 G HN 0.526 nan 8.290 nan 0.000 0.533 158 F N -0.687 119.273 119.950 0.016 0.000 2.856 158 F HA 0.359 4.885 4.527 -0.001 0.000 0.338 158 F C 0.898 176.722 175.800 0.040 0.000 1.100 158 F CA -0.742 57.264 58.000 0.011 0.000 1.150 158 F CB -0.261 38.727 39.000 -0.021 0.000 1.101 158 F HN 0.108 nan 8.300 nan 0.000 0.548 159 N N 0.981 119.770 118.700 0.149 0.000 2.710 159 N HA -0.317 4.423 4.740 -0.001 0.000 0.249 159 N C -0.781 174.796 175.510 0.110 0.000 1.059 159 N CA 0.199 53.312 53.050 0.104 0.000 0.720 159 N CB -0.772 37.753 38.487 0.063 0.000 0.983 159 N HN 0.509 nan 8.380 nan 0.000 0.544 160 Y N 0.386 120.672 120.300 -0.023 0.000 2.364 160 Y HA 0.466 5.015 4.550 -0.001 0.000 0.340 160 Y C -0.265 175.501 175.900 -0.223 0.000 0.975 160 Y CA -0.875 57.127 58.100 -0.165 0.000 1.089 160 Y CB 0.981 39.269 38.460 -0.287 0.000 1.192 160 Y HN -0.045 nan 8.280 nan 0.000 0.454 161 R N 6.109 126.165 120.500 -0.739 0.000 2.215 161 R HA 0.204 4.543 4.340 -0.001 0.000 0.336 161 R C -0.175 175.828 176.300 -0.495 0.000 0.996 161 R CA -0.323 55.526 56.100 -0.418 0.000 0.847 161 R CB 0.438 30.582 30.300 -0.260 0.000 1.127 161 R HN 0.794 nan 8.270 nan 0.000 0.465 162 F N 1.298 121.197 119.950 -0.084 0.000 2.407 162 F HA -0.071 4.455 4.527 -0.001 0.000 0.299 162 F C 0.862 176.713 175.800 0.085 0.000 1.097 162 F CA 0.343 58.324 58.000 -0.032 0.000 1.422 162 F CB 0.030 38.916 39.000 -0.190 0.000 1.067 162 F HN 0.534 nan 8.300 nan 0.000 0.539 163 N N 0.168 119.006 118.700 0.230 0.000 2.727 163 N HA -0.203 4.537 4.740 -0.001 0.000 0.249 163 N C 1.027 176.740 175.510 0.338 0.000 1.048 163 N CA 0.851 54.077 53.050 0.292 0.000 0.714 163 N CB -1.370 37.182 38.487 0.108 0.000 0.959 163 N HN 0.172 nan 8.380 nan 0.000 0.544 164 S N -0.961 114.848 115.700 0.181 0.000 2.423 164 S HA -0.015 4.454 4.470 -0.001 0.000 0.231 164 S C 1.342 175.854 174.600 -0.147 0.000 1.014 164 S CA 0.617 58.805 58.200 -0.019 0.000 0.965 164 S CB -0.088 62.968 63.200 -0.241 0.000 0.785 164 S HN 0.431 nan 8.310 nan 0.000 0.495 165 F N -0.115 119.886 119.950 0.085 0.000 2.748 165 F HA 0.146 4.672 4.527 -0.001 0.000 0.299 165 F C 1.085 176.762 175.800 -0.205 0.000 1.154 165 F CA 0.124 58.072 58.000 -0.087 0.000 1.446 165 F CB -0.501 38.386 39.000 -0.187 0.000 1.112 165 F HN 0.237 nan 8.300 nan 0.000 0.584 166 Y N 0.458 120.846 120.300 0.146 0.000 2.466 166 Y HA 0.156 4.706 4.550 -0.001 0.000 0.272 166 Y C 0.873 176.810 175.900 0.061 0.000 1.169 166 Y CA -0.403 57.755 58.100 0.097 0.000 1.285 166 Y CB -0.035 38.471 38.460 0.077 0.000 1.078 166 Y HN -0.141 nan 8.280 nan 0.000 0.523 167 R N -0.218 120.368 120.500 0.144 0.000 2.686 167 R HA 0.299 4.638 4.340 -0.001 0.000 0.286 167 R C -0.736 175.590 176.300 0.044 0.000 0.969 167 R CA -0.328 55.824 56.100 0.086 0.000 0.898 167 R CB 1.180 31.524 30.300 0.075 0.000 1.183 167 R HN 0.168 nan 8.270 nan 0.000 0.456 168 D N 0.079 120.499 120.400 0.033 0.000 2.333 168 D HA -0.042 4.597 4.640 -0.001 0.000 0.208 168 D C -0.138 176.168 176.300 0.010 0.000 0.984 168 D CA 0.576 54.587 54.000 0.020 0.000 0.873 168 D CB 0.405 41.215 40.800 0.016 0.000 0.935 168 D HN 0.317 nan 8.370 nan 0.000 0.521 169 Q N 0.334 120.140 119.800 0.009 0.000 2.297 169 Q HA 0.435 4.775 4.340 -0.001 0.000 0.268 169 Q C -2.512 173.491 176.000 0.005 0.000 1.045 169 Q CA -2.253 53.552 55.803 0.004 0.000 0.861 169 Q CB 1.100 29.837 28.738 -0.001 0.000 1.344 169 Q HN 0.026 nan 8.270 nan 0.000 0.452 170 P HA -0.041 nan 4.420 nan 0.000 0.267 170 P C -0.223 177.110 177.300 0.056 0.000 1.200 170 P CA 0.053 63.166 63.100 0.022 0.000 0.772 170 P CB 0.329 32.040 31.700 0.018 0.000 0.855 171 H N 4.489 123.557 119.070 -0.003 0.000 3.038 171 H HA -0.047 4.509 4.556 -0.000 0.000 0.338 171 H C -1.312 174.059 175.328 0.072 0.000 1.041 171 H CA -0.630 55.453 56.048 0.057 0.000 1.394 171 H CB 0.339 30.143 29.762 0.070 0.000 1.357 171 H HN 0.273 nan 8.280 nan 0.000 0.600 172 P HA -0.236 nan 4.420 nan 0.000 0.218 172 P C 1.528 178.931 177.300 0.172 0.000 1.154 172 P CA 1.374 64.484 63.100 0.016 0.000 0.872 172 P CB -0.255 31.406 31.700 -0.065 0.000 0.790 173 F N -0.188 119.957 119.950 0.324 0.000 2.120 173 F HA -0.212 4.314 4.527 -0.001 0.000 0.300 173 F C 2.082 177.908 175.800 0.043 0.000 1.095 173 F CA 1.548 59.660 58.000 0.187 0.000 1.249 173 F CB -0.612 38.505 39.000 0.195 0.000 0.995 173 F HN -0.188 nan 8.300 nan 0.000 0.480 174 I N -0.909 119.741 120.570 0.134 0.000 2.406 174 I HA -0.237 3.932 4.170 -0.001 0.000 0.249 174 I C 2.134 178.222 176.117 -0.049 0.000 1.122 174 I CA 1.388 62.692 61.300 0.007 0.000 1.431 174 I CB -0.721 37.311 38.000 0.053 0.000 1.087 174 I HN 0.135 nan 8.210 nan 0.000 0.424 175 T N 0.331 114.870 114.554 -0.024 0.000 2.708 175 T HA -0.146 4.203 4.350 -0.001 0.000 0.266 175 T C 2.108 176.754 174.700 -0.090 0.000 1.037 175 T CA 1.825 63.900 62.100 -0.042 0.000 1.146 175 T CB -0.128 68.725 68.868 -0.025 0.000 0.865 175 T HN 0.287 nan 8.240 nan 0.000 0.435 176 S N 1.959 117.575 115.700 -0.140 0.000 2.356 176 S HA -0.134 4.335 4.470 -0.001 0.000 0.223 176 S C 2.202 176.636 174.600 -0.277 0.000 1.032 176 S CA 1.772 59.848 58.200 -0.206 0.000 1.005 176 S CB -0.427 62.622 63.200 -0.252 0.000 0.867 176 S HN 0.700 nan 8.310 nan 0.000 0.449 177 M N 1.084 120.464 119.600 -0.367 0.000 2.175 177 M HA 0.080 4.559 4.480 -0.001 0.000 0.264 177 M C 1.814 178.013 176.300 -0.168 0.000 1.063 177 M CA 1.460 56.539 55.300 -0.368 0.000 1.119 177 M CB -0.859 31.457 32.600 -0.472 0.000 1.377 177 M HN 0.017 nan 8.290 nan 0.000 0.415 178 V N 0.483 120.333 119.914 -0.107 0.000 2.515 178 V HA -0.161 3.958 4.120 -0.001 0.000 0.250 178 V C 2.737 178.812 176.094 -0.031 0.000 1.058 178 V CA 1.994 64.270 62.300 -0.040 0.000 1.064 178 V CB -0.731 31.080 31.823 -0.020 0.000 0.675 178 V HN 0.557 nan 8.190 nan 0.000 0.461 179 R N -0.435 120.033 120.500 -0.054 0.000 2.075 179 R HA 0.125 4.464 4.340 -0.001 0.000 0.226 179 R C 1.307 177.623 176.300 0.026 0.000 1.114 179 R CA 0.913 57.001 56.100 -0.021 0.000 0.972 179 R CB -0.215 30.065 30.300 -0.033 0.000 0.869 179 R HN 0.536 nan 8.270 nan 0.000 0.437 206 Q N 1.288 121.086 119.800 -0.002 0.000 2.119 206 Q HA -0.204 4.135 4.340 -0.001 0.000 0.201 206 Q C 1.870 177.798 176.000 -0.121 0.000 0.972 206 Q CA 1.974 57.731 55.803 -0.077 0.000 0.847 206 Q CB -0.265 28.485 28.738 0.019 0.000 0.903 206 Q HN 0.699 nan 8.270 nan 0.000 0.433 207 E N 0.883 121.033 120.200 -0.083 0.000 2.051 207 E HA -0.218 4.131 4.350 -0.001 0.000 0.192 207 E C 1.119 177.636 176.600 -0.138 0.000 0.991 207 E CA 1.380 57.730 56.400 -0.083 0.000 0.799 207 E CB 0.133 29.805 29.700 -0.047 0.000 0.748 207 E HN 0.224 nan 8.360 nan 0.000 0.449 208 D N 0.574 120.854 120.400 -0.200 0.000 2.144 208 D HA -0.119 4.521 4.640 -0.001 0.000 0.200 208 D C 2.110 178.185 176.300 -0.376 0.000 0.978 208 D CA 0.863 54.698 54.000 -0.276 0.000 0.833 208 D CB -0.187 40.434 40.800 -0.300 0.000 0.961 208 D HN 0.334 nan 8.370 nan 0.000 0.470 209 I N 0.738 121.031 120.570 -0.462 0.000 2.226 209 I HA -0.234 3.936 4.170 -0.001 0.000 0.245 209 I C 2.495 178.492 176.117 -0.199 0.000 1.100 209 I CA 0.905 61.964 61.300 -0.400 0.000 1.374 209 I CB -0.115 37.660 38.000 -0.375 0.000 1.057 209 I HN -0.086 nan 8.210 nan 0.000 0.413 210 K N 0.859 121.169 120.400 -0.149 0.000 2.032 210 K HA -0.163 4.157 4.320 -0.001 0.000 0.209 210 K C 2.108 178.675 176.600 -0.054 0.000 1.048 210 K CA 1.423 57.664 56.287 -0.077 0.000 0.927 210 K CB -0.373 32.091 32.500 -0.059 0.000 0.712 210 K HN 0.168 nan 8.250 nan 0.000 0.441 211 V N 1.720 121.592 119.914 -0.071 0.000 2.252 211 V HA -0.328 3.791 4.120 -0.001 0.000 0.249 211 V C 2.558 178.677 176.094 0.042 0.000 1.056 211 V CA 2.146 64.435 62.300 -0.019 0.000 1.022 211 V CB -0.436 31.360 31.823 -0.044 0.000 0.641 211 V HN 0.356 nan 8.190 nan 0.000 0.445 212 M N 0.040 119.625 119.600 -0.024 0.000 2.080 212 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 212 M C 2.151 178.531 176.300 0.133 0.000 1.068 212 M CA 1.883 57.245 55.300 0.104 0.000 1.109 212 M CB -0.740 31.797 32.600 -0.105 0.000 1.342 212 M HN 0.392 nan 8.290 nan 0.000 0.405 213 N N 0.698 119.422 118.700 0.040 0.000 2.166 213 N HA -0.137 4.602 4.740 -0.001 0.000 0.186 213 N C 1.193 176.708 175.510 0.008 0.000 1.019 213 N CA 1.247 54.312 53.050 0.025 0.000 0.856 213 N CB -0.567 37.923 38.487 0.005 0.000 0.993 213 N HN 0.344 nan 8.380 nan 0.000 0.426 214 D N 0.788 121.196 120.400 0.014 0.000 2.097 214 D HA -0.118 4.521 4.640 -0.001 0.000 0.195 214 D C 2.106 178.399 176.300 -0.012 0.000 0.989 214 D CA 0.414 54.417 54.000 0.005 0.000 0.827 214 D CB -0.445 40.364 40.800 0.016 0.000 0.966 214 D HN 0.121 nan 8.370 nan 0.000 0.456 215 L N 0.984 122.214 121.223 0.012 0.000 1.990 215 L HA -0.207 4.132 4.340 -0.001 0.000 0.213 215 L C 2.405 179.151 176.870 -0.207 0.000 1.072 215 L CA 1.367 56.151 54.840 -0.093 0.000 0.755 215 L CB -0.495 41.549 42.059 -0.024 0.000 0.889 215 L HN -0.124 nan 8.230 nan 0.000 0.432 216 V N -0.147 119.689 119.914 -0.129 0.000 2.278 216 V HA -0.394 3.725 4.120 -0.001 0.000 0.251 216 V C 2.338 178.353 176.094 -0.133 0.000 1.062 216 V CA 2.269 64.477 62.300 -0.153 0.000 1.038 216 V CB -0.853 30.930 31.823 -0.068 0.000 0.646 216 V HN 0.541 nan 8.190 nan 0.000 0.447 217 D N -0.397 119.952 120.400 -0.085 0.000 2.144 217 D HA -0.148 4.491 4.640 -0.001 0.000 0.199 217 D C 2.249 178.510 176.300 -0.066 0.000 0.984 217 D CA 1.214 55.176 54.000 -0.062 0.000 0.834 217 D CB -0.061 40.716 40.800 -0.038 0.000 0.955 217 D HN 0.508 nan 8.370 nan 0.000 0.465 218 K N 0.481 120.829 120.400 -0.088 0.000 2.009 218 K HA -0.111 4.209 4.320 -0.001 0.000 0.210 218 K C 2.355 178.900 176.600 -0.092 0.000 1.049 218 K CA 0.828 57.071 56.287 -0.073 0.000 0.929 218 K CB -0.138 32.315 32.500 -0.079 0.000 0.714 218 K HN 0.135 nan 8.250 nan 0.000 0.440 219 I N 1.113 121.550 120.570 -0.221 0.000 2.194 219 I HA -0.319 3.851 4.170 -0.001 0.000 0.246 219 I C 2.303 178.390 176.117 -0.051 0.000 1.093 219 I CA 1.373 62.558 61.300 -0.192 0.000 1.355 219 I CB -0.304 37.479 38.000 -0.361 0.000 1.046 219 I HN 0.166 nan 8.210 nan 0.000 0.413 220 I N 0.419 120.956 120.570 -0.055 0.000 2.163 220 I HA -0.261 3.908 4.170 -0.001 0.000 0.240 220 I C 2.797 178.911 176.117 -0.005 0.000 1.081 220 I CA 1.365 62.656 61.300 -0.015 0.000 1.353 220 I CB -0.477 37.509 38.000 -0.022 0.000 1.054 220 I HN 0.176 nan 8.210 nan 0.000 0.407 221 A N 0.448 123.261 122.820 -0.012 0.000 1.877 221 A HA -0.252 4.068 4.320 -0.001 0.000 0.216 221 A C 1.909 179.497 177.584 0.007 0.000 1.186 221 A CA 2.109 54.144 52.037 -0.003 0.000 0.620 221 A CB -0.738 18.258 19.000 -0.006 0.000 0.822 221 A HN 0.333 nan 8.150 nan 0.000 0.443 222 D N -0.775 119.636 120.400 0.018 0.000 2.157 222 D HA -0.216 4.424 4.640 -0.001 0.000 0.191 222 D C 2.083 178.400 176.300 0.028 0.000 1.004 222 D CA 1.845 55.866 54.000 0.034 0.000 0.854 222 D CB -0.175 40.673 40.800 0.080 0.000 0.936 222 D HN 0.406 nan 8.370 nan 0.000 0.446 223 R N 1.058 121.576 120.500 0.030 0.000 2.090 223 R HA 0.025 4.364 4.340 -0.001 0.000 0.228 223 R C 1.798 178.104 176.300 0.009 0.000 1.110 223 R CA 1.189 57.304 56.100 0.024 0.000 0.973 223 R CB -0.085 30.236 30.300 0.035 0.000 0.869 223 R HN 0.057 nan 8.270 nan 0.000 0.440 224 K N 0.014 120.417 120.400 0.006 0.000 2.015 224 K HA -0.133 4.187 4.320 -0.001 0.000 0.216 224 K C 0.912 177.510 176.600 -0.002 0.000 1.052 224 K CA 1.615 57.902 56.287 -0.001 0.000 0.937 224 K CB -0.347 32.152 32.500 -0.002 0.000 0.719 224 K HN 0.285 nan 8.250 nan 0.000 0.446 231 D N 2.101 122.467 120.400 -0.056 0.000 3.118 231 D HA 0.306 4.946 4.640 -0.001 0.000 0.286 231 D C -1.139 175.147 176.300 -0.023 0.000 1.255 231 D CA -0.174 53.774 54.000 -0.086 0.000 0.748 231 D CB 0.226 40.974 40.800 -0.087 0.000 1.332 231 D HN 0.378 nan 8.370 nan 0.000 0.575 232 D N -0.913 119.483 120.400 -0.006 0.000 2.666 232 D HA 0.196 4.836 4.640 -0.001 0.000 0.252 232 D C 1.529 177.862 176.300 0.055 0.000 1.143 232 D CA -0.800 53.234 54.000 0.057 0.000 1.096 232 D CB 0.332 41.140 40.800 0.014 0.000 1.260 232 D HN 0.069 nan 8.370 nan 0.000 0.633 233 L N -0.864 120.272 121.223 -0.146 0.000 2.021 233 L HA -0.192 4.148 4.340 -0.001 0.000 0.215 233 L C 2.272 178.995 176.870 -0.245 0.000 1.074 233 L CA 1.421 56.056 54.840 -0.342 0.000 0.760 233 L CB -0.353 41.250 42.059 -0.760 0.000 0.889 233 L HN 0.369 nan 8.230 nan 0.000 0.433 234 L N -0.594 120.450 121.223 -0.298 0.000 2.083 234 L HA -0.193 4.147 4.340 -0.001 0.000 0.209 234 L C 2.405 179.254 176.870 -0.035 0.000 1.083 234 L CA 2.150 56.944 54.840 -0.075 0.000 0.752 234 L CB -0.724 41.364 42.059 0.048 0.000 0.899 234 L HN 0.220 nan 8.230 nan 0.000 0.433 235 T N -1.343 113.168 114.554 -0.071 0.000 2.635 235 T HA -0.255 4.095 4.350 -0.001 0.000 0.267 235 T C 1.705 176.299 174.700 -0.177 0.000 1.040 235 T CA 2.097 64.115 62.100 -0.137 0.000 1.156 235 T CB -0.557 68.182 68.868 -0.215 0.000 0.863 235 T HN 0.512 nan 8.240 nan 0.000 0.430 236 H N 0.566 119.577 119.070 -0.099 0.000 2.353 236 H HA 0.116 4.671 4.556 -0.001 0.000 0.300 236 H C 2.349 177.639 175.328 -0.063 0.000 1.090 236 H CA 1.317 57.312 56.048 -0.089 0.000 1.327 236 H CB -0.355 29.337 29.762 -0.118 0.000 1.383 236 H HN 0.251 nan 8.280 nan 0.000 0.508 237 M N -0.213 119.420 119.600 0.056 0.000 2.108 237 M HA -0.167 4.313 4.480 -0.001 0.000 0.261 237 M C 1.801 178.121 176.300 0.034 0.000 1.066 237 M CA 1.499 56.827 55.300 0.046 0.000 1.107 237 M CB -0.142 32.496 32.600 0.063 0.000 1.356 237 M HN 0.236 nan 8.290 nan 0.000 0.406 238 L N -0.679 120.551 121.223 0.012 0.000 2.209 238 L HA -0.095 4.244 4.340 -0.001 0.000 0.207 238 L C 1.656 178.518 176.870 -0.014 0.000 1.094 238 L CA 0.681 55.522 54.840 0.001 0.000 0.790 238 L CB -0.295 41.760 42.059 -0.006 0.000 0.932 238 L HN 0.393 nan 8.230 nan 0.000 0.447 239 N N -0.884 117.795 118.700 -0.034 0.000 2.239 239 N HA 0.078 4.817 4.740 -0.001 0.000 0.208 239 N C 0.879 176.368 175.510 -0.034 0.000 1.200 239 N CA 0.274 53.297 53.050 -0.044 0.000 0.895 239 N CB 0.656 39.096 38.487 -0.079 0.000 1.085 239 N HN 0.104 nan 8.380 nan 0.000 0.500 240 G N 1.300 110.089 108.800 -0.019 0.000 2.442 240 G HA2 0.282 4.241 3.960 -0.001 0.000 0.249 240 G HA3 0.282 4.241 3.960 -0.001 0.000 0.249 240 G C -0.285 174.621 174.900 0.011 0.000 1.263 240 G CA -0.035 45.070 45.100 0.008 0.000 0.846 240 G HN 0.033 nan 8.290 nan 0.000 0.555 241 K N 1.064 121.469 120.400 0.007 0.000 2.221 241 K HA 0.222 4.542 4.320 -0.001 0.000 0.258 241 K C -0.786 175.816 176.600 0.004 0.000 0.944 241 K CA -0.802 55.488 56.287 0.006 0.000 0.823 241 K CB 2.019 34.521 32.500 0.003 0.000 1.113 241 K HN 0.547 nan 8.250 nan 0.000 0.431 242 D N 3.454 123.856 120.400 0.003 0.000 2.371 242 D HA 0.057 4.697 4.640 -0.001 0.000 0.256 242 D C -1.715 174.585 176.300 0.001 0.000 1.193 242 D CA -2.006 51.992 54.000 -0.004 0.000 0.881 242 D CB 1.149 41.948 40.800 -0.001 0.000 1.143 242 D HN 0.147 nan 8.370 nan 0.000 0.473 243 P HA -0.149 nan 4.420 nan 0.000 0.217 243 P C 0.744 178.050 177.300 0.010 0.000 1.148 243 P CA 1.226 64.328 63.100 0.003 0.000 0.828 243 P CB 0.268 31.968 31.700 0.001 0.000 0.783 244 E N -0.884 119.324 120.200 0.014 0.000 2.016 244 E HA -0.101 4.249 4.350 -0.001 0.000 0.190 244 E C 1.994 178.608 176.600 0.025 0.000 0.985 244 E CA 1.917 58.331 56.400 0.023 0.000 0.802 244 E CB -0.664 29.054 29.700 0.031 0.000 0.762 244 E HN 0.342 nan 8.360 nan 0.000 0.448 245 T N -2.900 111.669 114.554 0.025 0.000 3.054 245 T HA 0.176 4.525 4.350 -0.001 0.000 0.259 245 T C 1.623 176.336 174.700 0.022 0.000 1.092 245 T CA 0.658 62.774 62.100 0.027 0.000 1.121 245 T CB 0.431 69.319 68.868 0.033 0.000 0.912 245 T HN 0.351 nan 8.240 nan 0.000 0.489 246 G N 1.171 109.981 108.800 0.017 0.000 2.162 246 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.260 246 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.260 246 G C -0.238 174.670 174.900 0.013 0.000 0.976 246 G CA 0.240 45.348 45.100 0.013 0.000 0.655 246 G HN 0.676 nan 8.290 nan 0.000 0.533 247 E N 1.291 121.501 120.200 0.017 0.000 2.242 247 E HA 0.508 4.858 4.350 -0.001 0.000 0.275 247 E C -2.216 174.395 176.600 0.018 0.000 1.002 247 E CA -1.924 54.487 56.400 0.019 0.000 0.841 247 E CB 2.093 31.808 29.700 0.027 0.000 1.109 247 E HN 0.243 nan 8.360 nan 0.000 0.394 248 P HA 0.167 nan 4.420 nan 0.000 0.281 248 P C -0.526 176.791 177.300 0.029 0.000 1.281 248 P CA -0.517 62.595 63.100 0.020 0.000 0.811 248 P CB 0.849 32.557 31.700 0.013 0.000 1.154 249 L N 1.151 122.395 121.223 0.036 0.000 2.416 249 L HA 0.125 4.464 4.340 -0.001 0.000 0.272 249 L C 1.201 178.097 176.870 0.043 0.000 1.161 249 L CA -0.264 54.605 54.840 0.049 0.000 0.845 249 L CB -0.286 41.812 42.059 0.064 0.000 1.119 249 L HN 0.480 nan 8.230 nan 0.000 0.464 250 D N 0.643 121.072 120.400 0.048 0.000 2.384 250 D HA -0.026 4.614 4.640 -0.001 0.000 0.244 250 D C 0.446 176.761 176.300 0.025 0.000 1.251 250 D CA -0.435 53.586 54.000 0.035 0.000 0.961 250 D CB 0.648 41.471 40.800 0.039 0.000 1.116 250 D HN 0.379 nan 8.370 nan 0.000 0.484 251 D N -0.726 119.678 120.400 0.007 0.000 2.144 251 D HA -0.171 4.469 4.640 -0.001 0.000 0.200 251 D C 1.517 177.790 176.300 -0.046 0.000 0.978 251 D CA 1.040 55.032 54.000 -0.012 0.000 0.833 251 D CB -0.077 40.713 40.800 -0.017 0.000 0.961 251 D HN 0.737 nan 8.370 nan 0.000 0.470 252 E N 0.762 120.927 120.200 -0.059 0.000 2.047 252 E HA -0.167 4.183 4.350 -0.001 0.000 0.191 252 E C 1.923 178.403 176.600 -0.199 0.000 0.987 252 E CA 0.615 56.918 56.400 -0.162 0.000 0.799 252 E CB -0.009 29.634 29.700 -0.096 0.000 0.752 252 E HN 0.132 nan 8.360 nan 0.000 0.449 253 N N 0.607 119.318 118.700 0.017 0.000 2.166 253 N HA -0.157 4.583 4.740 -0.001 0.000 0.186 253 N C 2.107 177.695 175.510 0.129 0.000 1.019 253 N CA 0.944 54.093 53.050 0.165 0.000 0.856 253 N CB -0.088 38.508 38.487 0.183 0.000 0.993 253 N HN 0.220 nan 8.380 nan 0.000 0.426 254 I N 1.249 121.858 120.570 0.064 0.000 2.163 254 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 254 I C 2.589 178.749 176.117 0.072 0.000 1.085 254 I CA 1.165 62.513 61.300 0.079 0.000 1.347 254 I CB -0.189 37.840 38.000 0.049 0.000 1.044 254 I HN 0.129 nan 8.210 nan 0.000 0.408 255 R N -0.396 120.088 120.500 -0.028 0.000 2.083 255 R HA -0.210 4.129 4.340 -0.001 0.000 0.237 255 R C 2.393 178.722 176.300 0.047 0.000 1.137 255 R CA 1.730 57.795 56.100 -0.058 0.000 0.951 255 R CB -0.582 29.604 30.300 -0.190 0.000 0.851 255 R HN 0.295 nan 8.270 nan 0.000 0.434 256 Y N 1.251 121.613 120.300 0.103 0.000 2.224 256 Y HA -0.197 4.353 4.550 -0.001 0.000 0.289 256 Y C 2.619 178.611 175.900 0.154 0.000 1.146 256 Y CA 0.936 59.104 58.100 0.114 0.000 1.182 256 Y CB -0.463 38.053 38.460 0.093 0.000 0.983 256 Y HN 0.042 nan 8.280 nan 0.000 0.524 257 Q N -0.004 120.006 119.800 0.350 0.000 2.084 257 Q HA -0.133 4.207 4.340 -0.001 0.000 0.202 257 Q C 2.508 178.787 176.000 0.465 0.000 0.978 257 Q CA 1.367 57.422 55.803 0.420 0.000 0.844 257 Q CB -0.692 28.287 28.738 0.401 0.000 0.898 257 Q HN 0.542 nan 8.270 nan 0.000 0.426 258 I N 0.460 121.208 120.570 0.296 0.000 2.163 258 I HA -0.299 3.870 4.170 -0.001 0.000 0.243 258 I C 2.273 178.457 176.117 0.112 0.000 1.085 258 I CA 1.097 62.476 61.300 0.132 0.000 1.347 258 I CB -0.352 37.596 38.000 -0.085 0.000 1.044 258 I HN 0.101 nan 8.210 nan 0.000 0.408 259 I N 0.165 120.844 120.570 0.182 0.000 2.163 259 I HA -0.301 3.869 4.170 -0.001 0.000 0.243 259 I C 2.579 178.859 176.117 0.270 0.000 1.085 259 I CA 1.668 63.124 61.300 0.259 0.000 1.347 259 I CB -0.700 37.488 38.000 0.314 0.000 1.044 259 I HN 0.223 nan 8.210 nan 0.000 0.408 260 T N 0.779 115.471 114.554 0.230 0.000 2.635 260 T HA -0.225 4.125 4.350 -0.001 0.000 0.267 260 T C 1.690 176.427 174.700 0.061 0.000 1.040 260 T CA 1.891 64.051 62.100 0.099 0.000 1.156 260 T CB -0.483 68.396 68.868 0.017 0.000 0.863 260 T HN 0.144 nan 8.240 nan 0.000 0.430 261 F N 0.713 120.783 119.950 0.200 0.000 2.206 261 F HA 0.145 4.672 4.527 -0.001 0.000 0.298 261 F C 2.137 178.083 175.800 0.243 0.000 1.090 261 F CA 0.606 58.745 58.000 0.232 0.000 1.323 261 F CB -0.466 38.749 39.000 0.359 0.000 1.028 261 F HN 0.068 nan 8.300 nan 0.000 0.492 262 L N -0.580 120.856 121.223 0.355 0.000 2.083 262 L HA -0.223 4.116 4.340 -0.001 0.000 0.209 262 L C 2.177 179.298 176.870 0.418 0.000 1.083 262 L CA 1.233 56.229 54.840 0.261 0.000 0.752 262 L CB -0.521 41.546 42.059 0.013 0.000 0.899 262 L HN 0.159 nan 8.230 nan 0.000 0.433 263 I N -0.588 120.201 120.570 0.365 0.000 2.270 263 I HA -0.156 4.014 4.170 -0.001 0.000 0.239 263 I C 2.755 178.922 176.117 0.083 0.000 1.080 263 I CA 0.992 62.472 61.300 0.301 0.000 1.383 263 I CB -0.473 37.662 38.000 0.224 0.000 1.097 263 I HN 0.101 nan 8.210 nan 0.000 0.420 264 A N 0.929 123.773 122.820 0.039 0.000 1.972 264 A HA -0.112 4.208 4.320 -0.001 0.000 0.219 264 A C 2.300 179.891 177.584 0.012 0.000 1.169 264 A CA 1.823 53.835 52.037 -0.041 0.000 0.635 264 A CB -1.369 17.550 19.000 -0.134 0.000 0.810 264 A HN 0.505 nan 8.150 nan 0.000 0.446 265 G N -1.382 107.484 108.800 0.111 0.000 2.598 265 G HA2 -0.075 3.884 3.960 -0.001 0.000 0.215 265 G HA3 -0.075 3.884 3.960 -0.001 0.000 0.215 265 G C 1.256 176.306 174.900 0.249 0.000 1.131 265 G CA 1.245 46.447 45.100 0.168 0.000 0.785 265 G HN 0.888 nan 8.290 nan 0.000 0.539 266 H N -2.043 117.105 119.070 0.130 0.000 2.926 266 H HA 0.274 4.829 4.556 -0.000 0.000 0.249 266 H C 1.662 177.051 175.328 0.103 0.000 0.963 266 H CA 0.429 56.550 56.048 0.122 0.000 1.158 266 H CB 0.061 29.864 29.762 0.067 0.000 1.445 266 H HN 0.331 nan 8.280 nan 0.000 0.452 267 E N 1.457 121.279 120.200 -0.631 0.000 2.015 267 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 267 E C 2.341 178.886 176.600 -0.092 0.000 0.991 267 E CA 1.183 57.328 56.400 -0.425 0.000 0.802 267 E CB 0.029 29.490 29.700 -0.399 0.000 0.759 267 E HN 0.482 nan 8.360 nan 0.000 0.447 268 A N 0.437 123.235 122.820 -0.036 0.000 1.972 268 A HA -0.170 4.150 4.320 -0.001 0.000 0.219 268 A C 2.312 179.962 177.584 0.109 0.000 1.169 268 A CA 2.009 54.073 52.037 0.045 0.000 0.635 268 A CB -0.786 18.237 19.000 0.038 0.000 0.810 268 A HN 0.260 nan 8.150 nan 0.000 0.446 269 T N 0.423 115.057 114.554 0.134 0.000 2.821 269 T HA -0.141 4.209 4.350 -0.001 0.000 0.267 269 T C 2.360 177.160 174.700 0.166 0.000 1.046 269 T CA 1.815 64.027 62.100 0.187 0.000 1.139 269 T CB -0.443 68.567 68.868 0.237 0.000 0.871 269 T HN 0.817 nan 8.240 nan 0.000 0.454 270 S N 1.612 117.393 115.700 0.135 0.000 2.368 270 S HA -0.050 4.419 4.470 -0.001 0.000 0.225 270 S C 2.424 177.081 174.600 0.094 0.000 1.030 270 S CA 1.352 59.622 58.200 0.117 0.000 0.999 270 S CB -1.274 61.991 63.200 0.109 0.000 0.844 270 S HN 0.502 nan 8.310 nan 0.000 0.459 271 G N 2.291 111.147 108.800 0.093 0.000 2.491 271 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.218 271 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.218 271 G C 1.397 176.451 174.900 0.256 0.000 1.180 271 G CA 1.183 46.354 45.100 0.118 0.000 0.774 271 G HN 0.507 nan 8.290 nan 0.000 0.562 272 L N 0.574 121.961 121.223 0.273 0.000 1.989 272 L HA 0.015 4.354 4.340 -0.001 0.000 0.211 272 L C 2.753 179.790 176.870 0.279 0.000 1.071 272 L CA 1.569 56.595 54.840 0.309 0.000 0.749 272 L CB -0.737 41.468 42.059 0.243 0.000 0.890 272 L HN 0.240 nan 8.230 nan 0.000 0.431 273 L N -0.998 120.350 121.223 0.209 0.000 2.042 273 L HA -0.237 4.103 4.340 -0.001 0.000 0.210 273 L C 2.485 179.462 176.870 0.179 0.000 1.076 273 L CA 1.515 56.467 54.840 0.185 0.000 0.749 273 L CB -0.595 41.558 42.059 0.157 0.000 0.893 273 L HN 0.299 nan 8.230 nan 0.000 0.432 274 S N -0.669 115.107 115.700 0.128 0.000 2.355 274 S HA -0.116 4.353 4.470 -0.001 0.000 0.222 274 S C 1.763 176.375 174.600 0.021 0.000 1.031 274 S CA 1.159 59.402 58.200 0.072 0.000 0.993 274 S CB -0.336 62.810 63.200 -0.090 0.000 0.859 274 S HN 0.208 nan 8.310 nan 0.000 0.453 275 F N 2.058 122.046 119.950 0.062 0.000 2.134 275 F HA -0.049 4.477 4.527 -0.001 0.000 0.299 275 F C 2.552 178.452 175.800 0.168 0.000 1.097 275 F CA 0.593 58.606 58.000 0.021 0.000 1.264 275 F CB -0.996 38.105 39.000 0.169 0.000 1.001 275 F HN 0.170 nan 8.300 nan 0.000 0.479 276 A N -0.281 122.786 122.820 0.411 0.000 1.883 276 A HA -0.184 4.135 4.320 -0.001 0.000 0.217 276 A C 2.146 179.852 177.584 0.203 0.000 1.186 276 A CA 1.647 53.888 52.037 0.340 0.000 0.624 276 A CB -1.131 18.043 19.000 0.289 0.000 0.822 276 A HN 0.325 nan 8.150 nan 0.000 0.444 277 L N -1.584 119.745 121.223 0.176 0.000 2.046 277 L HA -0.124 4.215 4.340 -0.001 0.000 0.208 277 L C 2.309 179.261 176.870 0.137 0.000 1.077 277 L CA 2.318 57.234 54.840 0.127 0.000 0.747 277 L CB -0.955 41.184 42.059 0.133 0.000 0.896 277 L HN 0.562 nan 8.230 nan 0.000 0.432 278 Y N -0.643 119.567 120.300 -0.150 0.000 2.053 278 Y HA -0.349 4.201 4.550 -0.001 0.000 0.277 278 Y C 2.202 177.871 175.900 -0.386 0.000 1.159 278 Y CA 2.181 59.894 58.100 -0.644 0.000 1.125 278 Y CB -0.681 37.117 38.460 -1.104 0.000 0.969 278 Y HN 0.185 nan 8.280 nan 0.000 0.492 279 F N 0.009 119.787 119.950 -0.286 0.000 2.171 279 F HA -0.211 4.315 4.527 -0.001 0.000 0.300 279 F C 2.245 177.727 175.800 -0.530 0.000 1.090 279 F CA 1.414 59.017 58.000 -0.661 0.000 1.293 279 F CB -0.907 37.280 39.000 -1.356 0.000 1.013 279 F HN 0.097 nan 8.300 nan 0.000 0.486 280 L N -0.260 120.898 121.223 -0.107 0.000 2.017 280 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 280 L C 2.550 179.421 176.870 0.002 0.000 1.073 280 L CA 1.433 56.285 54.840 0.021 0.000 0.745 280 L CB -0.935 41.174 42.059 0.083 0.000 0.894 280 L HN 0.149 nan 8.230 nan 0.000 0.432 281 V N -3.374 116.519 119.914 -0.035 0.000 2.759 281 V HA -0.116 4.003 4.120 -0.001 0.000 0.256 281 V C 2.126 178.167 176.094 -0.088 0.000 1.080 281 V CA 1.211 63.508 62.300 -0.004 0.000 1.101 281 V CB -0.610 31.262 31.823 0.081 0.000 0.698 281 V HN 0.312 nan 8.190 nan 0.000 0.477 282 K N 1.283 121.544 120.400 -0.232 0.000 2.459 282 K HA 0.181 4.500 4.320 -0.001 0.000 0.193 282 K C 0.224 176.783 176.600 -0.068 0.000 1.030 282 K CA 0.286 56.446 56.287 -0.212 0.000 1.026 282 K CB -0.242 32.008 32.500 -0.416 0.000 0.809 282 K HN 0.607 nan 8.250 nan 0.000 0.504 283 N N 0.918 119.607 118.700 -0.018 0.000 2.750 283 N HA 0.135 4.874 4.740 -0.001 0.000 0.253 283 N C -2.454 173.090 175.510 0.058 0.000 1.408 283 N CA -1.068 52.020 53.050 0.064 0.000 0.780 283 N CB 1.811 40.416 38.487 0.197 0.000 1.191 283 N HN -0.198 nan 8.380 nan 0.000 0.511 284 P HA -0.158 nan 4.420 nan 0.000 0.216 284 P C 0.911 178.211 177.300 -0.001 0.000 1.150 284 P CA 1.582 64.650 63.100 -0.053 0.000 0.843 284 P CB 0.236 31.838 31.700 -0.163 0.000 0.787 285 H N -1.674 117.459 119.070 0.105 0.000 2.389 285 H HA -0.054 4.502 4.556 -0.001 0.000 0.299 285 H C 1.829 177.232 175.328 0.124 0.000 1.081 285 H CA 0.636 56.741 56.048 0.095 0.000 1.345 285 H CB -0.551 29.262 29.762 0.084 0.000 1.393 285 H HN -0.094 nan 8.280 nan 0.000 0.520 286 V N 0.998 121.098 119.914 0.310 0.000 2.343 286 V HA -0.239 3.881 4.120 -0.001 0.000 0.247 286 V C 2.429 178.720 176.094 0.328 0.000 1.051 286 V CA 1.573 64.098 62.300 0.375 0.000 1.036 286 V CB -0.574 31.536 31.823 0.479 0.000 0.654 286 V HN 0.354 nan 8.190 nan 0.000 0.451 287 L N -0.157 121.215 121.223 0.248 0.000 2.012 287 L HA -0.287 4.052 4.340 -0.001 0.000 0.210 287 L C 2.674 179.651 176.870 0.179 0.000 1.073 287 L CA 2.151 57.119 54.840 0.213 0.000 0.748 287 L CB -0.269 41.892 42.059 0.170 0.000 0.891 287 L HN 0.362 nan 8.230 nan 0.000 0.431 288 Q N 0.235 120.121 119.800 0.143 0.000 2.124 288 Q HA -0.245 4.095 4.340 -0.001 0.000 0.202 288 Q C 2.086 178.108 176.000 0.036 0.000 0.977 288 Q CA 1.883 57.745 55.803 0.098 0.000 0.850 288 Q CB -0.040 28.761 28.738 0.106 0.000 0.901 288 Q HN 0.421 nan 8.270 nan 0.000 0.429 289 K N -0.750 119.636 120.400 -0.023 0.000 2.057 289 K HA -0.042 4.277 4.320 -0.001 0.000 0.206 289 K C 2.019 178.488 176.600 -0.218 0.000 1.050 289 K CA 1.083 57.206 56.287 -0.274 0.000 0.935 289 K CB -0.212 31.875 32.500 -0.689 0.000 0.715 289 K HN 0.262 nan 8.250 nan 0.000 0.439 290 A N 1.485 124.340 122.820 0.058 0.000 1.898 290 A HA -0.066 4.253 4.320 -0.001 0.000 0.216 290 A C 2.372 180.056 177.584 0.167 0.000 1.181 290 A CA 1.682 53.878 52.037 0.265 0.000 0.620 290 A CB -0.678 18.558 19.000 0.392 0.000 0.819 290 A HN 0.315 nan 8.150 nan 0.000 0.442 291 A N -0.215 122.693 122.820 0.147 0.000 1.883 291 A HA -0.189 4.131 4.320 -0.001 0.000 0.217 291 A C 1.942 179.568 177.584 0.069 0.000 1.186 291 A CA 1.809 53.921 52.037 0.125 0.000 0.624 291 A CB -0.519 18.561 19.000 0.134 0.000 0.822 291 A HN 0.460 nan 8.150 nan 0.000 0.444 292 E N -0.380 119.841 120.200 0.036 0.000 2.070 292 E HA -0.249 4.101 4.350 -0.001 0.000 0.197 292 E C 1.978 178.584 176.600 0.011 0.000 1.004 292 E CA 1.563 57.967 56.400 0.007 0.000 0.805 292 E CB -0.449 29.237 29.700 -0.023 0.000 0.744 292 E HN 0.869 nan 8.360 nan 0.000 0.451 293 E N 0.505 120.716 120.200 0.018 0.000 2.051 293 E HA -0.175 4.175 4.350 -0.001 0.000 0.192 293 E C 2.037 178.667 176.600 0.051 0.000 0.991 293 E CA 1.126 57.549 56.400 0.039 0.000 0.799 293 E CB -0.063 29.688 29.700 0.084 0.000 0.748 293 E HN 0.173 nan 8.360 nan 0.000 0.449 294 A N 1.357 124.219 122.820 0.069 0.000 1.883 294 A HA -0.180 4.140 4.320 -0.001 0.000 0.217 294 A C 2.449 180.047 177.584 0.023 0.000 1.186 294 A CA 2.184 54.258 52.037 0.062 0.000 0.624 294 A CB -0.997 18.057 19.000 0.091 0.000 0.822 294 A HN 0.452 nan 8.150 nan 0.000 0.444 295 A N -0.249 122.577 122.820 0.011 0.000 1.883 295 A HA -0.196 4.124 4.320 -0.001 0.000 0.217 295 A C 2.271 179.849 177.584 -0.010 0.000 1.186 295 A CA 1.979 54.006 52.037 -0.016 0.000 0.624 295 A CB -0.496 18.494 19.000 -0.016 0.000 0.822 295 A HN 0.607 nan 8.150 nan 0.000 0.444 296 R N -0.798 119.703 120.500 0.002 0.000 2.115 296 R HA -0.017 4.322 4.340 -0.001 0.000 0.226 296 R C 1.515 177.820 176.300 0.008 0.000 1.100 296 R CA 1.650 57.752 56.100 0.003 0.000 0.980 296 R CB -0.160 30.143 30.300 0.005 0.000 0.875 296 R HN 0.299 nan 8.270 nan 0.000 0.445 297 V N 0.726 120.650 119.914 0.016 0.000 2.672 297 V HA 0.049 4.168 4.120 -0.001 0.000 0.242 297 V C 1.158 177.264 176.094 0.019 0.000 1.059 297 V CA 0.580 62.892 62.300 0.021 0.000 1.081 297 V CB 0.126 31.968 31.823 0.031 0.000 0.752 297 V HN 0.197 nan 8.190 nan 0.000 0.472 298 L N 2.311 123.544 121.223 0.017 0.000 2.423 298 L HA 0.134 4.474 4.340 -0.001 0.000 0.249 298 L C 1.354 178.225 176.870 0.002 0.000 1.276 298 L CA -0.110 54.742 54.840 0.019 0.000 1.199 298 L CB 0.374 42.448 42.059 0.025 0.000 1.407 298 L HN 0.288 nan 8.230 nan 0.000 0.410 299 V N -3.703 116.215 119.914 0.008 0.000 3.306 299 V HA 0.080 4.199 4.120 -0.001 0.000 0.264 299 V C 0.692 176.789 176.094 0.006 0.000 1.149 299 V CA 0.551 62.851 62.300 0.001 0.000 1.143 299 V CB -0.384 31.441 31.823 0.004 0.000 0.767 299 V HN 0.424 nan 8.190 nan 0.000 0.476 300 D N 0.759 121.172 120.400 0.021 0.000 2.326 300 D HA 0.382 5.021 4.640 -0.001 0.000 0.251 300 D C -1.886 174.440 176.300 0.044 0.000 1.023 300 D CA -1.819 52.199 54.000 0.031 0.000 0.966 300 D CB 1.706 42.530 40.800 0.040 0.000 1.156 300 D HN 0.016 nan 8.370 nan 0.000 0.494 301 P HA -0.049 nan 4.420 nan 0.000 0.217 301 P C 0.148 177.501 177.300 0.088 0.000 1.150 301 P CA 0.745 63.886 63.100 0.068 0.000 0.832 301 P CB 0.437 32.166 31.700 0.049 0.000 0.787 302 V N 1.201 121.162 119.914 0.079 0.000 2.417 302 V HA 0.324 4.443 4.120 -0.001 0.000 0.291 302 V C -2.312 173.854 176.094 0.119 0.000 1.024 302 V CA -2.082 60.273 62.300 0.092 0.000 0.861 302 V CB 1.457 33.330 31.823 0.084 0.000 0.985 302 V HN -0.082 nan 8.190 nan 0.000 0.436 303 P HA 0.265 nan 4.420 nan 0.000 0.275 303 P C -0.396 177.076 177.300 0.286 0.000 1.228 303 P CA -0.124 63.082 63.100 0.177 0.000 0.786 303 P CB 0.680 32.479 31.700 0.165 0.000 0.927 304 S N 1.602 117.391 115.700 0.148 0.000 2.687 304 S HA 0.220 4.689 4.470 -0.001 0.000 0.283 304 S C 0.891 175.377 174.600 -0.190 0.000 1.170 304 S CA -0.408 57.788 58.200 -0.007 0.000 1.008 304 S CB 0.358 63.557 63.200 -0.001 0.000 1.026 304 S HN 0.482 nan 8.310 nan 0.000 0.541 305 Y N 1.619 121.499 120.300 -0.700 0.000 2.128 305 Y HA -0.151 4.398 4.550 -0.001 0.000 0.284 305 Y C 2.362 178.237 175.900 -0.041 0.000 1.154 305 Y CA 2.374 60.228 58.100 -0.410 0.000 1.149 305 Y CB -0.327 37.918 38.460 -0.357 0.000 0.976 305 Y HN 0.732 nan 8.280 nan 0.000 0.505 306 K N 0.786 121.214 120.400 0.047 0.000 2.057 306 K HA -0.199 4.121 4.320 -0.001 0.000 0.207 306 K C 2.021 178.601 176.600 -0.033 0.000 1.049 306 K CA 2.061 58.358 56.287 0.015 0.000 0.931 306 K CB -0.483 32.057 32.500 0.067 0.000 0.714 306 K HN 0.574 nan 8.250 nan 0.000 0.440 307 Q N -0.505 119.288 119.800 -0.012 0.000 2.124 307 Q HA -0.092 4.247 4.340 -0.001 0.000 0.202 307 Q C 2.006 177.997 176.000 -0.015 0.000 0.977 307 Q CA 1.520 57.324 55.803 0.002 0.000 0.850 307 Q CB -0.045 28.711 28.738 0.029 0.000 0.901 307 Q HN 0.079 nan 8.270 nan 0.000 0.429 308 V N 1.403 121.295 119.914 -0.036 0.000 2.332 308 V HA -0.270 3.849 4.120 -0.001 0.000 0.248 308 V C 1.985 178.017 176.094 -0.103 0.000 1.055 308 V CA 1.618 63.865 62.300 -0.089 0.000 1.038 308 V CB -0.441 31.263 31.823 -0.197 0.000 0.651 308 V HN 0.281 nan 8.190 nan 0.000 0.450 309 K N 0.039 120.351 120.400 -0.147 0.000 2.280 309 K HA -0.201 4.118 4.320 -0.001 0.000 0.202 309 K C 1.983 178.563 176.600 -0.033 0.000 1.047 309 K CA 1.168 57.394 56.287 -0.103 0.000 0.942 309 K CB -0.444 31.972 32.500 -0.141 0.000 0.739 309 K HN 0.580 nan 8.250 nan 0.000 0.457 310 Q N 0.491 120.279 119.800 -0.021 0.000 2.435 310 Q HA 0.048 4.388 4.340 -0.001 0.000 0.207 310 Q C 0.172 176.189 176.000 0.029 0.000 0.956 310 Q CA 0.073 55.882 55.803 0.010 0.000 0.917 310 Q CB 0.167 28.912 28.738 0.012 0.000 0.997 310 Q HN 0.227 nan 8.270 nan 0.000 0.497 311 L N 2.072 123.311 121.223 0.027 0.000 2.416 311 L HA 0.064 4.404 4.340 -0.001 0.000 0.243 311 L C 1.419 178.332 176.870 0.070 0.000 1.373 311 L CA -0.068 54.806 54.840 0.056 0.000 1.227 311 L CB -0.095 41.992 42.059 0.047 0.000 1.428 311 L HN 0.145 nan 8.230 nan 0.000 0.425 312 K N 1.048 121.499 120.400 0.084 0.000 2.002 312 K HA -0.249 4.071 4.320 -0.001 0.000 0.209 312 K C 1.915 178.575 176.600 0.100 0.000 1.048 312 K CA 1.760 58.097 56.287 0.084 0.000 0.930 312 K CB -0.071 32.485 32.500 0.093 0.000 0.714 312 K HN 0.410 nan 8.250 nan 0.000 0.438 313 Y N 1.173 121.498 120.300 0.042 0.000 2.200 313 Y HA -0.203 4.346 4.550 -0.001 0.000 0.290 313 Y C 1.968 177.905 175.900 0.061 0.000 1.137 313 Y CA 1.236 59.367 58.100 0.051 0.000 1.163 313 Y CB -0.096 38.398 38.460 0.056 0.000 0.988 313 Y HN -0.143 nan 8.280 nan 0.000 0.518 314 V N -0.199 119.820 119.914 0.175 0.000 2.332 314 V HA -0.324 3.795 4.120 -0.001 0.000 0.248 314 V C 2.569 178.674 176.094 0.019 0.000 1.055 314 V CA 2.010 64.377 62.300 0.113 0.000 1.038 314 V CB -1.531 30.369 31.823 0.129 0.000 0.651 314 V HN 0.631 nan 8.190 nan 0.000 0.450 315 G N -1.008 107.795 108.800 0.005 0.000 2.432 315 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.219 315 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.219 315 G C 1.613 176.448 174.900 -0.108 0.000 1.135 315 G CA 1.051 46.140 45.100 -0.019 0.000 0.767 315 G HN 0.448 nan 8.290 nan 0.000 0.550 316 M N -0.100 119.390 119.600 -0.183 0.000 2.132 316 M HA -0.008 4.472 4.480 -0.001 0.000 0.263 316 M C 2.668 178.744 176.300 -0.373 0.000 1.065 316 M CA 0.721 55.840 55.300 -0.301 0.000 1.122 316 M CB -0.201 32.190 32.600 -0.348 0.000 1.365 316 M HN 0.087 nan 8.290 nan 0.000 0.411 317 V N 0.837 120.562 119.914 -0.314 0.000 2.287 317 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 317 V C 2.272 178.396 176.094 0.050 0.000 1.053 317 V CA 1.776 64.030 62.300 -0.076 0.000 1.027 317 V CB -0.668 31.220 31.823 0.109 0.000 0.646 317 V HN 0.459 nan 8.190 nan 0.000 0.447 318 L N -0.148 121.086 121.223 0.019 0.000 2.046 318 L HA -0.221 4.119 4.340 -0.001 0.000 0.208 318 L C 2.234 179.091 176.870 -0.022 0.000 1.077 318 L CA 2.189 57.072 54.840 0.072 0.000 0.747 318 L CB -0.768 41.347 42.059 0.094 0.000 0.896 318 L HN 0.432 nan 8.230 nan 0.000 0.432 319 N N -0.628 117.916 118.700 -0.260 0.000 2.244 319 N HA -0.215 4.524 4.740 -0.001 0.000 0.183 319 N C 1.766 176.857 175.510 -0.699 0.000 1.016 319 N CA 0.736 53.466 53.050 -0.533 0.000 0.866 319 N CB 0.050 37.790 38.487 -1.245 0.000 0.980 319 N HN 0.244 nan 8.380 nan 0.000 0.430 320 E N 1.152 120.982 120.200 -0.617 0.000 2.152 320 E HA -0.005 4.345 4.350 -0.001 0.000 0.192 320 E C 1.787 178.311 176.600 -0.127 0.000 0.983 320 E CA 0.969 57.114 56.400 -0.426 0.000 0.818 320 E CB -0.101 29.134 29.700 -0.776 0.000 0.758 320 E HN 0.338 nan 8.360 nan 0.000 0.467 321 A N 0.442 123.363 122.820 0.168 0.000 1.898 321 A HA -0.090 4.230 4.320 -0.001 0.000 0.216 321 A C 2.210 179.915 177.584 0.201 0.000 1.181 321 A CA 1.184 53.438 52.037 0.362 0.000 0.620 321 A CB -0.643 18.661 19.000 0.507 0.000 0.819 321 A HN 0.345 nan 8.150 nan 0.000 0.442 322 L N -1.147 120.152 121.223 0.126 0.000 2.201 322 L HA -0.141 4.198 4.340 -0.001 0.000 0.212 322 L C 2.746 179.687 176.870 0.119 0.000 1.105 322 L CA 1.305 56.199 54.840 0.090 0.000 0.775 322 L CB -0.416 41.675 42.059 0.054 0.000 0.913 322 L HN 0.463 nan 8.230 nan 0.000 0.440 323 R N 0.570 121.116 120.500 0.078 0.000 2.070 323 R HA -0.167 4.172 4.340 -0.001 0.000 0.232 323 R C 2.327 178.566 176.300 -0.102 0.000 1.138 323 R CA 1.556 57.593 56.100 -0.103 0.000 0.936 323 R CB -0.208 29.885 30.300 -0.344 0.000 0.839 323 R HN 0.276 nan 8.270 nan 0.000 0.429 324 L N -1.379 119.696 121.223 -0.246 0.000 2.072 324 L HA -0.093 4.246 4.340 -0.001 0.000 0.205 324 L C 0.530 176.861 176.870 -0.898 0.000 1.079 324 L CA 1.010 55.537 54.840 -0.522 0.000 0.752 324 L CB -0.032 41.798 42.059 -0.382 0.000 0.906 324 L HN 0.302 nan 8.230 nan 0.000 0.436 325 W N 0.080 121.298 121.300 -0.137 0.000 1.890 325 W HA 0.268 4.927 4.660 -0.000 0.000 0.293 325 W C -2.235 174.119 176.519 -0.275 0.000 0.895 325 W CA -1.813 55.287 57.345 -0.409 0.000 1.968 325 W CB 0.487 29.184 29.460 -1.270 0.000 2.198 325 W HN -0.177 nan 8.180 nan 0.000 0.401 326 P HA -0.016 nan 4.420 nan 0.000 0.266 326 P C 1.018 178.332 177.300 0.023 0.000 1.215 326 P CA 0.761 63.857 63.100 -0.006 0.000 0.763 326 P CB 1.182 32.841 31.700 -0.068 0.000 0.806 327 T N -0.136 114.436 114.554 0.029 0.000 3.113 327 T HA 0.198 4.547 4.350 -0.001 0.000 0.256 327 T C 0.934 175.661 174.700 0.045 0.000 1.131 327 T CA 0.143 62.303 62.100 0.101 0.000 1.074 327 T CB 0.008 68.978 68.868 0.170 0.000 0.944 327 T HN 0.427 nan 8.240 nan 0.000 0.516 328 A N 3.057 125.869 122.820 -0.014 0.000 2.786 328 A HA 0.593 4.912 4.320 -0.001 0.000 0.346 328 A C -1.573 176.007 177.584 -0.007 0.000 1.265 328 A CA -1.506 50.523 52.037 -0.013 0.000 0.858 328 A CB 0.851 19.827 19.000 -0.039 0.000 1.118 328 A HN 0.208 nan 8.150 nan 0.000 0.482 329 P HA 0.185 nan 4.420 nan 0.000 0.245 329 P C 0.290 177.580 177.300 -0.018 0.000 1.212 329 P CA 1.019 64.118 63.100 -0.001 0.000 0.774 329 P CB 0.369 32.095 31.700 0.044 0.000 0.999 330 A N -0.031 122.795 122.820 0.011 0.000 2.572 330 A HA 0.705 5.025 4.320 -0.001 0.000 0.295 330 A C -1.319 176.309 177.584 0.073 0.000 1.072 330 A CA -0.632 51.388 52.037 -0.029 0.000 0.691 330 A CB 1.053 20.024 19.000 -0.049 0.000 1.291 330 A HN 0.067 nan 8.150 nan 0.000 0.404 331 F N -0.580 119.293 119.950 -0.129 0.000 2.626 331 F HA 0.877 5.404 4.527 -0.001 0.000 0.311 331 F C -0.321 175.379 175.800 -0.166 0.000 1.088 331 F CA -0.900 57.014 58.000 -0.142 0.000 0.949 331 F CB 1.501 40.419 39.000 -0.136 0.000 1.322 331 F HN 0.548 nan 8.300 nan 0.000 0.461 332 S N 1.873 117.564 115.700 -0.014 0.000 2.532 332 S HA 0.894 5.363 4.470 -0.001 0.000 0.301 332 S C -1.182 173.406 174.600 -0.020 0.000 1.083 332 S CA -0.555 57.574 58.200 -0.118 0.000 1.025 332 S CB 0.966 64.100 63.200 -0.111 0.000 1.056 332 S HN 0.701 nan 8.310 nan 0.000 0.494 333 L N 3.559 124.746 121.223 -0.059 0.000 2.350 333 L HA 0.679 5.018 4.340 -0.001 0.000 0.260 333 L C -1.329 175.611 176.870 0.117 0.000 1.015 333 L CA -1.180 53.660 54.840 -0.000 0.000 0.821 333 L CB 1.965 43.972 42.059 -0.087 0.000 1.370 333 L HN 0.831 nan 8.230 nan 0.000 0.416 334 Y N -0.212 120.178 120.300 0.150 0.000 2.512 334 Y HA 0.855 5.404 4.550 -0.001 0.000 0.348 334 Y C -0.349 175.694 175.900 0.240 0.000 0.990 334 Y CA -1.371 56.830 58.100 0.167 0.000 1.033 334 Y CB 1.501 40.041 38.460 0.133 0.000 1.259 334 Y HN 0.577 nan 8.280 nan 0.000 0.461 335 A N 3.867 126.889 122.820 0.337 0.000 2.451 335 A HA 0.267 4.586 4.320 -0.001 0.000 0.266 335 A C 0.601 178.219 177.584 0.056 0.000 1.119 335 A CA -0.565 51.502 52.037 0.050 0.000 0.786 335 A CB 0.270 19.313 19.000 0.071 0.000 1.061 335 A HN 1.000 nan 8.150 nan 0.000 0.503 336 K N 0.817 121.119 120.400 -0.164 0.000 2.155 336 K HA -0.010 4.309 4.320 -0.001 0.000 0.203 336 K C 0.186 176.764 176.600 -0.036 0.000 1.052 336 K CA 1.040 57.307 56.287 -0.032 0.000 0.948 336 K CB 0.123 32.538 32.500 -0.141 0.000 0.728 336 K HN 0.755 nan 8.250 nan 0.000 0.448 337 E N 0.262 120.392 120.200 -0.117 0.000 2.446 337 E HA 0.144 4.494 4.350 -0.001 0.000 0.276 337 E C -1.409 175.138 176.600 -0.088 0.000 0.969 337 E CA -0.760 55.591 56.400 -0.082 0.000 0.800 337 E CB 0.984 30.632 29.700 -0.087 0.000 1.341 337 E HN -0.074 nan 8.360 nan 0.000 0.460 338 D N 1.085 121.456 120.400 -0.049 0.000 2.586 338 D HA 0.176 4.815 4.640 -0.001 0.000 0.234 338 D C -0.180 176.091 176.300 -0.047 0.000 1.132 338 D CA 1.191 55.172 54.000 -0.031 0.000 0.860 338 D CB 0.424 41.214 40.800 -0.017 0.000 1.159 338 D HN 0.196 nan 8.370 nan 0.000 0.490 339 T N 0.579 115.119 114.554 -0.024 0.000 2.840 339 T HA 0.417 4.767 4.350 -0.001 0.000 0.317 339 T C -1.513 173.220 174.700 0.054 0.000 1.401 339 T CA -0.695 61.395 62.100 -0.016 0.000 1.028 339 T CB 1.066 69.873 68.868 -0.102 0.000 1.317 339 T HN -0.027 nan 8.240 nan 0.000 0.495 340 V N 3.888 123.841 119.914 0.064 0.000 2.347 340 V HA 0.533 4.652 4.120 -0.001 0.000 0.280 340 V C -0.112 176.059 176.094 0.129 0.000 1.021 340 V CA -0.778 61.573 62.300 0.086 0.000 0.847 340 V CB 1.107 32.956 31.823 0.043 0.000 0.990 340 V HN 0.764 nan 8.190 nan 0.000 0.444 341 L N 5.017 126.351 121.223 0.185 0.000 2.319 341 L HA 0.668 5.008 4.340 -0.001 0.000 0.280 341 L C 1.200 178.185 176.870 0.193 0.000 1.099 341 L CA 1.457 56.420 54.840 0.205 0.000 0.828 341 L CB 0.770 42.949 42.059 0.200 0.000 1.150 341 L HN 0.946 nan 8.230 nan 0.000 0.442 342 G N 3.234 112.114 108.800 0.133 0.000 2.187 342 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.261 342 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.261 342 G C 1.029 175.941 174.900 0.021 0.000 1.000 342 G CA 0.599 45.758 45.100 0.098 0.000 0.718 342 G HN 1.935 nan 8.290 nan 0.000 0.519 343 G N -0.966 107.839 108.800 0.009 0.000 2.166 343 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.260 343 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.260 343 G C 0.662 175.496 174.900 -0.111 0.000 0.986 343 G CA 1.521 46.600 45.100 -0.035 0.000 0.683 343 G HN 1.311 nan 8.290 nan 0.000 0.527 344 E N -2.143 117.931 120.200 -0.210 0.000 2.576 344 E HA 0.215 4.564 4.350 -0.001 0.000 0.214 344 E C -0.465 175.871 176.600 -0.441 0.000 0.859 344 E CA -0.206 55.935 56.400 -0.432 0.000 1.399 344 E CB 0.687 29.896 29.700 -0.818 0.000 1.374 344 E HN 0.421 nan 8.360 nan 0.000 0.718 345 Y N 3.305 123.620 120.300 0.025 0.000 2.575 345 Y HA 0.335 4.885 4.550 -0.001 0.000 0.326 345 Y C -2.413 173.509 175.900 0.036 0.000 0.979 345 Y CA -3.358 54.759 58.100 0.028 0.000 1.286 345 Y CB 0.853 39.326 38.460 0.022 0.000 1.093 345 Y HN -0.072 nan 8.280 nan 0.000 0.501 346 P HA 0.226 nan 4.420 nan 0.000 0.276 346 P C -0.738 176.628 177.300 0.109 0.000 1.230 346 P CA 0.027 63.187 63.100 0.100 0.000 0.776 346 P CB 1.677 33.414 31.700 0.061 0.000 0.888 347 L N 2.329 123.612 121.223 0.099 0.000 2.362 347 L HA 0.449 4.789 4.340 -0.001 0.000 0.271 347 L C 0.675 177.582 176.870 0.060 0.000 1.002 347 L CA -0.847 54.051 54.840 0.097 0.000 0.818 347 L CB 2.127 44.277 42.059 0.151 0.000 1.298 347 L HN 0.286 nan 8.230 nan 0.000 0.420 348 E N 1.637 121.868 120.200 0.052 0.000 2.283 348 E HA 0.218 4.568 4.350 -0.001 0.000 0.271 348 E C -0.637 175.984 176.600 0.035 0.000 1.031 348 E CA -0.882 55.536 56.400 0.031 0.000 0.868 348 E CB 1.549 31.264 29.700 0.024 0.000 1.094 348 E HN 0.304 nan 8.360 nan 0.000 0.401 349 K N 0.789 121.199 120.400 0.016 0.000 2.530 349 K HA -0.087 4.233 4.320 -0.001 0.000 0.280 349 K C 0.676 177.301 176.600 0.041 0.000 1.004 349 K CA 1.250 57.551 56.287 0.023 0.000 1.071 349 K CB -0.137 32.362 32.500 -0.002 0.000 0.876 349 K HN 0.761 nan 8.250 nan 0.000 0.487 350 G N 3.014 111.877 108.800 0.105 0.000 2.176 350 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.253 350 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.253 350 G C -0.413 174.554 174.900 0.111 0.000 0.979 350 G CA 0.185 45.334 45.100 0.082 0.000 0.641 350 G HN 0.746 nan 8.290 nan 0.000 0.530 351 D N 1.664 122.137 120.400 0.121 0.000 2.424 351 D HA 0.423 5.062 4.640 -0.001 0.000 0.244 351 D C 0.749 177.128 176.300 0.131 0.000 1.134 351 D CA 0.448 54.509 54.000 0.101 0.000 0.881 351 D CB 0.583 41.438 40.800 0.092 0.000 1.191 351 D HN 0.551 nan 8.370 nan 0.000 0.445 352 E N 1.454 121.691 120.200 0.062 0.000 2.249 352 E HA 0.469 4.819 4.350 -0.001 0.000 0.280 352 E C -0.357 176.184 176.600 -0.098 0.000 1.016 352 E CA -0.568 55.843 56.400 0.018 0.000 0.830 352 E CB 1.376 31.068 29.700 -0.013 0.000 1.081 352 E HN 0.268 nan 8.360 nan 0.000 0.395 353 L N 2.576 123.703 121.223 -0.160 0.000 2.354 353 L HA 0.544 4.883 4.340 -0.001 0.000 0.269 353 L C -0.419 176.208 176.870 -0.406 0.000 1.005 353 L CA -0.913 53.740 54.840 -0.313 0.000 0.819 353 L CB 1.598 43.447 42.059 -0.349 0.000 1.311 353 L HN 0.395 nan 8.230 nan 0.000 0.423 354 M N 2.642 121.900 119.600 -0.570 0.000 2.253 354 M HA 0.382 4.862 4.480 -0.001 0.000 0.314 354 M C -0.993 174.984 176.300 -0.537 0.000 1.019 354 M CA -0.641 54.296 55.300 -0.605 0.000 0.932 354 M CB 2.250 34.316 32.600 -0.889 0.000 1.606 354 M HN 0.197 nan 8.290 nan 0.000 0.430 355 V N 5.253 124.786 119.914 -0.635 0.000 2.385 355 V HA 0.194 4.313 4.120 -0.001 0.000 0.269 355 V C -0.077 175.755 176.094 -0.438 0.000 1.043 355 V CA -0.678 61.229 62.300 -0.656 0.000 0.906 355 V CB 1.156 32.247 31.823 -1.221 0.000 0.995 355 V HN 0.595 nan 8.190 nan 0.000 0.467 356 L N 6.935 128.012 121.223 -0.243 0.000 2.328 356 L HA 0.400 4.740 4.340 -0.001 0.000 0.280 356 L C 1.029 177.792 176.870 -0.179 0.000 1.111 356 L CA 0.528 55.290 54.840 -0.130 0.000 0.909 356 L CB -0.002 42.040 42.059 -0.028 0.000 1.277 356 L HN 0.580 nan 8.230 nan 0.000 0.433 357 I N 4.823 125.262 120.570 -0.218 0.000 2.208 357 I HA -0.178 3.992 4.170 -0.001 0.000 0.245 357 I C -0.572 175.266 176.117 -0.465 0.000 1.097 357 I CA 1.067 62.155 61.300 -0.353 0.000 1.363 357 I CB -1.089 36.708 38.000 -0.338 0.000 1.051 357 I HN 0.504 nan 8.210 nan 0.000 0.413 358 P HA -0.129 nan 4.420 nan 0.000 0.221 358 P C 1.537 178.714 177.300 -0.206 0.000 1.150 358 P CA 1.090 64.020 63.100 -0.283 0.000 0.800 358 P CB -0.000 31.553 31.700 -0.245 0.000 0.787 359 Q N -0.845 118.874 119.800 -0.136 0.000 2.096 359 Q HA -0.049 4.291 4.340 -0.001 0.000 0.197 359 Q C 2.120 178.114 176.000 -0.011 0.000 0.964 359 Q CA 0.797 56.563 55.803 -0.061 0.000 0.838 359 Q CB -1.318 27.408 28.738 -0.021 0.000 0.906 359 Q HN 0.217 nan 8.270 nan 0.000 0.444 360 L N 0.819 122.024 121.223 -0.029 0.000 2.021 360 L HA -0.226 4.113 4.340 -0.001 0.000 0.215 360 L C 1.859 178.901 176.870 0.288 0.000 1.074 360 L CA 1.992 56.883 54.840 0.085 0.000 0.760 360 L CB -0.648 41.426 42.059 0.024 0.000 0.889 360 L HN 0.324 nan 8.230 nan 0.000 0.433 361 H N -1.456 117.650 119.070 0.060 0.000 2.559 361 H HA 0.070 4.625 4.556 -0.001 0.000 0.273 361 H C 1.233 176.371 175.328 -0.316 0.000 1.000 361 H CA 0.187 56.188 56.048 -0.079 0.000 1.195 361 H CB 0.204 29.861 29.762 -0.174 0.000 1.368 361 H HN 0.351 nan 8.280 nan 0.000 0.592 362 R N 0.576 121.075 120.500 -0.002 0.000 2.468 362 R HA 0.005 4.344 4.340 -0.001 0.000 0.280 362 R C -0.186 176.188 176.300 0.123 0.000 0.963 362 R CA -0.198 55.888 56.100 -0.023 0.000 1.083 362 R CB 0.538 30.795 30.300 -0.071 0.000 1.200 362 R HN 0.110 nan 8.270 nan 0.000 0.541 363 D N 1.871 122.431 120.400 0.266 0.000 2.346 363 D HA -0.030 4.609 4.640 -0.001 0.000 0.267 363 D C 0.477 176.928 176.300 0.251 0.000 1.320 363 D CA 0.491 54.632 54.000 0.236 0.000 0.951 363 D CB 0.791 41.727 40.800 0.227 0.000 1.079 363 D HN 0.033 nan 8.370 nan 0.000 0.509 364 K N 1.280 121.769 120.400 0.148 0.000 2.209 364 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 364 K C 1.969 178.613 176.600 0.073 0.000 1.048 364 K CA 1.465 57.821 56.287 0.116 0.000 0.940 364 K CB -0.025 32.518 32.500 0.072 0.000 0.729 364 K HN 0.527 nan 8.250 nan 0.000 0.451 365 T N -0.578 114.006 114.554 0.050 0.000 2.929 365 T HA -0.062 4.287 4.350 -0.001 0.000 0.271 365 T C 1.725 176.400 174.700 -0.043 0.000 1.085 365 T CA 0.748 62.852 62.100 0.008 0.000 1.125 365 T CB -0.040 68.833 68.868 0.008 0.000 0.874 365 T HN -0.026 nan 8.240 nan 0.000 0.494 366 I N -1.224 119.306 120.570 -0.066 0.000 2.685 366 I HA 0.226 4.395 4.170 -0.001 0.000 0.251 366 I C 1.713 177.611 176.117 -0.365 0.000 1.102 366 I CA 0.553 61.682 61.300 -0.285 0.000 1.442 366 I CB -0.809 36.931 38.000 -0.433 0.000 1.194 366 I HN 0.331 nan 8.210 nan 0.000 0.448 367 W N 1.538 122.807 121.300 -0.052 0.000 3.114 367 W HA 0.422 5.082 4.660 -0.001 0.000 0.279 367 W C 1.236 177.707 176.519 -0.079 0.000 1.277 367 W CA 0.908 58.200 57.345 -0.087 0.000 1.630 367 W CB 0.098 29.506 29.460 -0.088 0.000 1.087 367 W HN 0.262 nan 8.180 nan 0.000 0.637 368 G N 1.225 110.096 108.800 0.118 0.000 2.631 368 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.504 368 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.504 368 G C 0.289 175.231 174.900 0.071 0.000 1.306 368 G CA -0.207 44.932 45.100 0.066 0.000 0.897 368 G HN 0.092 nan 8.290 nan 0.000 0.520 369 D N 0.061 120.487 120.400 0.043 0.000 2.178 369 D HA -0.050 4.589 4.640 -0.001 0.000 0.202 369 D C 1.280 177.602 176.300 0.035 0.000 0.974 369 D CA 1.597 55.619 54.000 0.037 0.000 0.841 369 D CB -0.299 40.517 40.800 0.026 0.000 0.953 369 D HN 0.665 nan 8.370 nan 0.000 0.478 370 D N 1.375 121.795 120.400 0.033 0.000 2.881 370 D HA -0.034 4.605 4.640 -0.001 0.000 0.240 370 D C 1.695 177.997 176.300 0.003 0.000 1.249 370 D CA -0.309 53.703 54.000 0.021 0.000 0.839 370 D CB -0.141 40.670 40.800 0.020 0.000 1.042 370 D HN 0.203 nan 8.370 nan 0.000 0.475 371 V N -2.361 117.553 119.914 -0.001 0.000 2.720 371 V HA -0.136 3.983 4.120 -0.001 0.000 0.256 371 V C 1.620 177.659 176.094 -0.093 0.000 1.082 371 V CA 1.108 63.373 62.300 -0.058 0.000 1.101 371 V CB -0.417 31.380 31.823 -0.044 0.000 0.693 371 V HN 0.052 nan 8.190 nan 0.000 0.479 372 E N 0.709 120.889 120.200 -0.034 0.000 2.435 372 E HA 0.094 4.443 4.350 -0.001 0.000 0.195 372 E C 0.662 177.285 176.600 0.039 0.000 1.029 372 E CA 0.146 56.544 56.400 -0.004 0.000 0.865 372 E CB 0.078 29.803 29.700 0.042 0.000 0.833 372 E HN 0.796 nan 8.360 nan 0.000 0.510 373 E N 0.296 120.508 120.200 0.020 0.000 2.343 373 E HA 0.137 4.487 4.350 -0.001 0.000 0.269 373 E C -0.725 175.890 176.600 0.025 0.000 1.047 373 E CA -0.471 55.965 56.400 0.060 0.000 0.874 373 E CB 0.804 30.531 29.700 0.045 0.000 1.033 373 E HN -0.095 nan 8.360 nan 0.000 0.409 374 F N 3.071 122.968 119.950 -0.088 0.000 2.390 374 F HA 0.249 4.775 4.527 -0.001 0.000 0.361 374 F C -0.032 175.716 175.800 -0.087 0.000 1.124 374 F CA -0.251 57.626 58.000 -0.205 0.000 1.149 374 F CB 0.333 39.183 39.000 -0.249 0.000 1.160 374 F HN 0.210 nan 8.300 nan 0.000 0.501 375 R N 7.554 127.753 120.500 -0.502 0.000 2.607 375 R HA 0.275 4.615 4.340 -0.001 0.000 0.278 375 R C -2.213 173.851 176.300 -0.394 0.000 1.637 375 R CA -1.605 54.314 56.100 -0.302 0.000 1.325 375 R CB 1.043 31.259 30.300 -0.140 0.000 1.211 375 R HN 0.316 nan 8.270 nan 0.000 0.565 376 P HA -0.174 nan 4.420 nan 0.000 0.218 376 P C 0.247 177.461 177.300 -0.143 0.000 1.146 376 P CA 1.140 64.003 63.100 -0.396 0.000 0.813 376 P CB 0.422 31.777 31.700 -0.576 0.000 0.778 377 E N -0.663 119.490 120.200 -0.078 0.000 2.265 377 E HA -0.140 4.209 4.350 -0.001 0.000 0.196 377 E C 1.894 178.459 176.600 -0.059 0.000 0.996 377 E CA 0.661 57.056 56.400 -0.009 0.000 0.832 377 E CB -0.608 29.110 29.700 0.030 0.000 0.756 377 E HN 0.263 nan 8.360 nan 0.000 0.491 378 R N -0.465 119.963 120.500 -0.119 0.000 2.154 378 R HA -0.154 4.185 4.340 -0.001 0.000 0.248 378 R C 0.875 176.926 176.300 -0.414 0.000 1.155 378 R CA 1.236 57.182 56.100 -0.257 0.000 0.979 378 R CB -0.303 29.781 30.300 -0.360 0.000 0.869 378 R HN 0.229 nan 8.270 nan 0.000 0.452 379 F N 0.700 120.561 119.950 -0.148 0.000 2.639 379 F HA 0.101 4.628 4.527 -0.001 0.000 0.300 379 F C 1.835 177.576 175.800 -0.098 0.000 1.109 379 F CA -0.263 57.648 58.000 -0.149 0.000 1.335 379 F CB 0.113 38.980 39.000 -0.221 0.000 1.014 379 F HN 0.100 nan 8.300 nan 0.000 0.537 380 E N -0.008 120.210 120.200 0.030 0.000 2.204 380 E HA -0.181 4.169 4.350 -0.001 0.000 0.194 380 E C 0.419 177.034 176.600 0.025 0.000 0.989 380 E CA 0.949 57.373 56.400 0.039 0.000 0.824 380 E CB -0.101 29.623 29.700 0.041 0.000 0.756 380 E HN 0.167 nan 8.360 nan 0.000 0.477 381 N N 0.843 119.539 118.700 -0.008 0.000 2.790 381 N HA 0.186 4.926 4.740 -0.001 0.000 0.256 381 N C -2.319 173.173 175.510 -0.030 0.000 1.409 381 N CA -2.220 50.822 53.050 -0.014 0.000 0.799 381 N CB 1.474 39.945 38.487 -0.027 0.000 1.170 381 N HN -0.089 nan 8.380 nan 0.000 0.507 382 P HA 0.077 nan 4.420 nan 0.000 0.234 382 P C 0.826 178.121 177.300 -0.007 0.000 1.167 382 P CA 0.548 63.655 63.100 0.013 0.000 0.763 382 P CB 0.452 32.202 31.700 0.084 0.000 0.835 383 S N -0.129 115.561 115.700 -0.018 0.000 2.481 383 S HA -0.009 4.461 4.470 -0.001 0.000 0.231 383 S C 1.936 176.496 174.600 -0.067 0.000 0.996 383 S CA 0.902 59.085 58.200 -0.029 0.000 0.942 383 S CB -0.622 62.565 63.200 -0.021 0.000 0.768 383 S HN 0.210 nan 8.310 nan 0.000 0.520 384 A N 1.224 123.988 122.820 -0.093 0.000 2.067 384 A HA 0.094 4.414 4.320 -0.001 0.000 0.219 384 A C 0.762 178.221 177.584 -0.209 0.000 1.158 384 A CA 0.547 52.501 52.037 -0.138 0.000 0.661 384 A CB -0.293 18.620 19.000 -0.144 0.000 0.801 384 A HN 0.361 nan 8.150 nan 0.000 0.452 385 I N 1.579 122.019 120.570 -0.217 0.000 2.379 385 I HA 0.196 4.365 4.170 -0.001 0.000 0.290 385 I C -2.301 173.699 176.117 -0.196 0.000 1.063 385 I CA -2.581 58.541 61.300 -0.297 0.000 1.351 385 I CB -0.328 37.537 38.000 -0.225 0.000 1.410 385 I HN 0.010 nan 8.210 nan 0.000 0.505 386 P HA 0.010 nan 4.420 nan 0.000 0.269 386 P C 0.051 177.297 177.300 -0.090 0.000 1.217 386 P CA -0.300 62.709 63.100 -0.152 0.000 0.783 386 P CB 0.479 32.073 31.700 -0.177 0.000 0.898 387 Q N 1.632 121.379 119.800 -0.088 0.000 2.263 387 Q HA -0.106 4.233 4.340 -0.001 0.000 0.289 387 Q C 0.062 176.021 176.000 -0.069 0.000 1.061 387 Q CA 0.514 56.220 55.803 -0.162 0.000 0.927 387 Q CB -0.083 28.528 28.738 -0.211 0.000 1.154 387 Q HN 0.529 nan 8.270 nan 0.000 0.378 388 H N 0.369 119.497 119.070 0.096 0.000 3.211 388 H HA -0.241 4.314 4.556 -0.001 0.000 0.240 388 H C 0.573 175.997 175.328 0.161 0.000 1.148 388 H CA 0.914 57.036 56.048 0.123 0.000 1.160 388 H CB -1.642 28.172 29.762 0.086 0.000 1.232 388 H HN 0.670 nan 8.280 nan 0.000 0.321 389 A N -0.106 122.857 122.820 0.239 0.000 2.021 389 A HA 0.156 4.475 4.320 -0.001 0.000 0.216 389 A C 0.703 178.667 177.584 0.633 0.000 1.163 389 A CA 0.741 52.952 52.037 0.291 0.000 0.676 389 A CB 0.222 19.205 19.000 -0.028 0.000 0.818 389 A HN 0.165 nan 8.150 nan 0.000 0.453 390 F N 0.569 120.759 119.950 0.401 0.000 2.500 390 F HA 0.510 5.037 4.527 -0.001 0.000 0.349 390 F C -0.174 175.895 175.800 0.448 0.000 1.127 390 F CA -1.085 57.189 58.000 0.457 0.000 0.998 390 F CB 1.226 40.478 39.000 0.420 0.000 1.237 390 F HN -0.099 nan 8.300 nan 0.000 0.439 391 K N 7.322 127.904 120.400 0.303 0.000 3.239 391 K HA 0.215 4.534 4.320 -0.001 0.000 0.204 391 K C -2.167 174.386 176.600 -0.079 0.000 1.126 391 K CA -1.187 55.156 56.287 0.094 0.000 0.948 391 K CB 0.815 33.458 32.500 0.237 0.000 0.818 391 K HN 0.324 nan 8.250 nan 0.000 0.480 392 P HA -0.072 nan 4.420 nan 0.000 0.233 392 P C 0.292 177.223 177.300 -0.614 0.000 1.167 392 P CA 0.772 63.600 63.100 -0.454 0.000 0.770 392 P CB 0.081 31.381 31.700 -0.668 0.000 0.837 393 F N -0.151 119.713 119.950 -0.143 0.000 2.647 393 F HA 0.448 4.975 4.527 -0.001 0.000 0.300 393 F C 1.733 177.400 175.800 -0.221 0.000 1.106 393 F CA 0.462 58.383 58.000 -0.131 0.000 1.313 393 F CB -0.108 38.844 39.000 -0.080 0.000 1.007 393 F HN 0.041 nan 8.300 nan 0.000 0.536 394 G N 1.399 110.044 108.800 -0.259 0.000 2.568 394 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.222 394 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.222 394 G C -1.037 173.576 174.900 -0.479 0.000 1.321 394 G CA -0.468 44.193 45.100 -0.731 0.000 0.893 394 G HN 0.437 nan 8.290 nan 0.000 0.569 395 N N -0.007 118.391 118.700 -0.503 0.000 2.260 395 N HA 0.681 5.420 4.740 -0.001 0.000 0.293 395 N C 0.696 176.140 175.510 -0.110 0.000 1.058 395 N CA 1.704 54.639 53.050 -0.191 0.000 0.824 395 N CB 1.523 39.938 38.487 -0.121 0.000 1.551 395 N HN 2.430 nan 8.380 nan 0.000 0.475 396 G N 2.401 111.199 108.800 -0.004 0.000 2.574 396 G HA2 -0.386 3.573 3.960 -0.001 0.000 0.286 396 G HA3 -0.386 3.573 3.960 -0.001 0.000 0.286 396 G C 0.661 175.561 174.900 -0.002 0.000 1.212 396 G CA 0.745 45.853 45.100 0.015 0.000 0.979 396 G HN 0.832 nan 8.290 nan 0.000 0.557 397 Q N -0.153 119.636 119.800 -0.019 0.000 2.369 397 Q HA 0.087 4.426 4.340 -0.001 0.000 0.206 397 Q C 1.814 177.804 176.000 -0.017 0.000 0.963 397 Q CA 1.336 57.145 55.803 0.010 0.000 0.894 397 Q CB 0.080 28.841 28.738 0.038 0.000 0.965 397 Q HN 0.439 nan 8.270 nan 0.000 0.475 398 R N 0.703 121.118 120.500 -0.142 0.000 2.466 398 R HA 0.413 4.752 4.340 -0.001 0.000 0.279 398 R C 0.139 176.356 176.300 -0.138 0.000 0.976 398 R CA 0.333 56.326 56.100 -0.178 0.000 1.081 398 R CB 0.058 30.161 30.300 -0.328 0.000 1.215 398 R HN 0.307 nan 8.270 nan 0.000 0.546 399 A N 0.505 123.272 122.820 -0.088 0.000 2.366 399 A HA 0.064 4.383 4.320 -0.001 0.000 0.250 399 A C 0.308 177.877 177.584 -0.024 0.000 1.099 399 A CA -0.361 51.626 52.037 -0.083 0.000 0.794 399 A CB 0.300 19.285 19.000 -0.024 0.000 1.056 399 A HN 0.455 nan 8.150 nan 0.000 0.499 400 C N 1.470 120.776 119.300 0.011 0.000 2.592 400 C HA 0.120 4.580 4.460 -0.001 0.000 0.408 400 C C 1.744 176.703 174.990 -0.053 0.000 1.436 400 C CA 0.248 59.278 59.018 0.020 0.000 1.595 400 C CB -1.964 25.899 27.740 0.205 0.000 2.487 400 C HN 0.745 nan 8.230 nan 0.000 0.610 401 I N 4.452 124.956 120.570 -0.110 0.000 2.761 401 I HA 0.084 4.254 4.170 -0.001 0.000 0.261 401 I C 1.986 177.776 176.117 -0.546 0.000 1.198 401 I CA 1.563 62.728 61.300 -0.226 0.000 1.482 401 I CB -0.019 37.871 38.000 -0.183 0.000 1.100 401 I HN 0.913 nan 8.210 nan 0.000 0.445 402 G N -0.210 108.325 108.800 -0.441 0.000 3.284 402 G HA2 -0.066 3.894 3.960 -0.001 0.000 0.236 402 G HA3 -0.066 3.894 3.960 -0.001 0.000 0.236 402 G C 1.200 176.086 174.900 -0.025 0.000 1.158 402 G CA -0.125 44.769 45.100 -0.344 0.000 0.774 402 G HN 0.419 nan 8.290 nan 0.000 0.545 403 Q N 0.008 119.704 119.800 -0.173 0.000 2.061 403 Q HA -0.231 4.109 4.340 -0.001 0.000 0.204 403 Q C 2.339 178.205 176.000 -0.224 0.000 0.984 403 Q CA 1.839 57.345 55.803 -0.496 0.000 0.846 403 Q CB 0.015 28.238 28.738 -0.858 0.000 0.902 403 Q HN 0.425 nan 8.270 nan 0.000 0.421 404 Q N -0.309 119.480 119.800 -0.018 0.000 2.119 404 Q HA -0.117 4.222 4.340 -0.001 0.000 0.201 404 Q C 1.631 177.804 176.000 0.289 0.000 0.972 404 Q CA 1.561 57.441 55.803 0.128 0.000 0.847 404 Q CB -0.402 28.435 28.738 0.166 0.000 0.903 404 Q HN 0.426 nan 8.270 nan 0.000 0.433 405 F N 0.777 120.884 119.950 0.262 0.000 2.075 405 F HA -0.205 4.322 4.527 -0.001 0.000 0.297 405 F C 2.047 178.001 175.800 0.256 0.000 1.113 405 F CA 1.422 59.614 58.000 0.320 0.000 1.218 405 F CB -0.559 38.703 39.000 0.436 0.000 0.984 405 F HN 0.072 nan 8.300 nan 0.000 0.472 406 A N 0.588 123.717 122.820 0.515 0.000 1.883 406 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 406 A C 2.304 180.047 177.584 0.264 0.000 1.186 406 A CA 1.985 54.258 52.037 0.395 0.000 0.624 406 A CB -1.262 17.978 19.000 0.400 0.000 0.822 406 A HN 0.494 nan 8.150 nan 0.000 0.444 407 L N -1.870 119.480 121.223 0.212 0.000 2.093 407 L HA -0.170 4.169 4.340 -0.001 0.000 0.208 407 L C 2.624 179.577 176.870 0.139 0.000 1.085 407 L CA 1.690 56.632 54.840 0.170 0.000 0.755 407 L CB -0.634 41.496 42.059 0.118 0.000 0.904 407 L HN 0.624 nan 8.230 nan 0.000 0.435 408 H N 0.119 119.225 119.070 0.060 0.000 2.326 408 H HA -0.200 4.356 4.556 -0.001 0.000 0.301 408 H C 2.271 177.598 175.328 -0.002 0.000 1.081 408 H CA 2.040 58.103 56.048 0.025 0.000 1.334 408 H CB 0.209 29.997 29.762 0.043 0.000 1.385 408 H HN 0.276 nan 8.280 nan 0.000 0.504 409 E N -0.085 120.124 120.200 0.015 0.000 2.038 409 E HA -0.212 4.137 4.350 -0.001 0.000 0.195 409 E C 2.270 178.871 176.600 0.001 0.000 1.000 409 E CA 1.097 57.471 56.400 -0.043 0.000 0.803 409 E CB -0.288 29.392 29.700 -0.032 0.000 0.750 409 E HN 0.562 nan 8.360 nan 0.000 0.448 410 A N 0.160 123.021 122.820 0.069 0.000 1.933 410 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 410 A C 2.355 179.974 177.584 0.058 0.000 1.175 410 A CA 1.990 54.083 52.037 0.093 0.000 0.628 410 A CB -0.793 18.297 19.000 0.150 0.000 0.814 410 A HN 0.366 nan 8.150 nan 0.000 0.444 411 T N 0.012 114.575 114.554 0.014 0.000 2.812 411 T HA -0.079 4.270 4.350 -0.001 0.000 0.264 411 T C 1.851 176.526 174.700 -0.042 0.000 1.042 411 T CA 1.317 63.413 62.100 -0.007 0.000 1.140 411 T CB -0.362 68.484 68.868 -0.036 0.000 0.870 411 T HN 0.364 nan 8.240 nan 0.000 0.445 412 L N 1.570 122.713 121.223 -0.132 0.000 1.989 412 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 412 L C 2.371 179.228 176.870 -0.021 0.000 1.071 412 L CA 1.732 56.503 54.840 -0.116 0.000 0.749 412 L CB -0.839 41.092 42.059 -0.213 0.000 0.890 412 L HN 0.067 nan 8.230 nan 0.000 0.431 413 V N -0.602 119.308 119.914 -0.006 0.000 2.358 413 V HA -0.214 3.906 4.120 -0.001 0.000 0.246 413 V C 2.477 178.622 176.094 0.086 0.000 1.047 413 V CA 1.565 63.883 62.300 0.029 0.000 1.035 413 V CB -0.614 31.226 31.823 0.027 0.000 0.658 413 V HN 0.506 nan 8.190 nan 0.000 0.452 414 L N 1.347 122.628 121.223 0.096 0.000 2.056 414 L HA 0.033 4.373 4.340 -0.001 0.000 0.207 414 L C 2.356 179.322 176.870 0.160 0.000 1.078 414 L CA 2.335 57.256 54.840 0.136 0.000 0.749 414 L CB -1.390 40.747 42.059 0.130 0.000 0.901 414 L HN 0.270 nan 8.230 nan 0.000 0.433 415 G N -0.654 108.220 108.800 0.123 0.000 2.446 415 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.217 415 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.217 415 G C 1.568 176.566 174.900 0.163 0.000 1.168 415 G CA 1.167 46.344 45.100 0.127 0.000 0.771 415 G HN 0.406 nan 8.290 nan 0.000 0.551 416 M N -0.322 119.380 119.600 0.169 0.000 2.117 416 M HA 0.018 4.497 4.480 -0.001 0.000 0.262 416 M C 2.756 179.288 176.300 0.387 0.000 1.065 416 M CA 1.341 56.797 55.300 0.258 0.000 1.114 416 M CB -0.320 32.386 32.600 0.178 0.000 1.361 416 M HN 0.226 nan 8.290 nan 0.000 0.408 417 M N 0.056 119.886 119.600 0.383 0.000 2.086 417 M HA -0.216 4.264 4.480 -0.001 0.000 0.261 417 M C 2.062 178.809 176.300 0.745 0.000 1.067 417 M CA 1.680 57.372 55.300 0.652 0.000 1.116 417 M CB -0.464 32.469 32.600 0.555 0.000 1.348 417 M HN 0.257 nan 8.290 nan 0.000 0.407 418 L N -0.280 121.247 121.223 0.506 0.000 2.141 418 L HA -0.192 4.147 4.340 -0.001 0.000 0.209 418 L C 2.496 179.511 176.870 0.242 0.000 1.094 418 L CA 1.070 56.164 54.840 0.423 0.000 0.763 418 L CB -0.681 41.553 42.059 0.291 0.000 0.908 418 L HN 0.328 nan 8.230 nan 0.000 0.437 419 K N -0.629 119.864 120.400 0.155 0.000 2.057 419 K HA -0.173 4.147 4.320 -0.001 0.000 0.206 419 K C 2.026 178.498 176.600 -0.213 0.000 1.050 419 K CA 1.291 57.541 56.287 -0.061 0.000 0.935 419 K CB 0.021 32.417 32.500 -0.172 0.000 0.715 419 K HN 0.386 nan 8.250 nan 0.000 0.439 420 H N -1.752 117.275 119.070 -0.072 0.000 2.595 420 H HA 0.140 4.696 4.556 -0.001 0.000 0.265 420 H C -0.297 174.545 175.328 -0.810 0.000 0.953 420 H CA 0.428 56.211 56.048 -0.442 0.000 1.197 420 H CB 0.482 29.901 29.762 -0.572 0.000 1.438 420 H HN 0.022 nan 8.280 nan 0.000 0.531 421 F N 0.672 120.658 119.950 0.060 0.000 2.588 421 F HA 0.258 4.785 4.527 -0.001 0.000 0.310 421 F C 0.023 175.611 175.800 -0.354 0.000 1.082 421 F CA -1.199 56.656 58.000 -0.242 0.000 0.929 421 F CB 1.647 40.308 39.000 -0.564 0.000 1.254 421 F HN -0.222 nan 8.300 nan 0.000 0.455 422 D N 1.631 121.930 120.400 -0.168 0.000 2.255 422 D HA 0.340 4.980 4.640 -0.001 0.000 0.249 422 D C -0.947 175.106 176.300 -0.412 0.000 1.078 422 D CA 0.313 54.220 54.000 -0.155 0.000 0.896 422 D CB 1.331 42.101 40.800 -0.050 0.000 1.194 422 D HN 0.157 nan 8.370 nan 0.000 0.429 423 F N 0.610 120.609 119.950 0.081 0.000 2.508 423 F HA 0.284 4.810 4.527 -0.001 0.000 0.325 423 F C 0.662 176.472 175.800 0.017 0.000 1.090 423 F CA -0.791 57.222 58.000 0.021 0.000 0.945 423 F CB 1.964 40.983 39.000 0.031 0.000 1.156 423 F HN 0.106 nan 8.300 nan 0.000 0.463 424 E N 1.422 121.724 120.200 0.170 0.000 2.234 424 E HA 0.132 4.481 4.350 -0.001 0.000 0.266 424 E C -1.542 175.164 176.600 0.176 0.000 0.877 424 E CA -0.659 55.820 56.400 0.131 0.000 0.758 424 E CB 1.588 31.331 29.700 0.072 0.000 1.170 424 E HN 0.583 nan 8.360 nan 0.000 0.415 425 D N 3.118 123.610 120.400 0.153 0.000 2.688 425 D HA 0.005 4.645 4.640 -0.001 0.000 0.228 425 D C 1.022 177.378 176.300 0.093 0.000 1.116 425 D CA 0.065 54.151 54.000 0.143 0.000 1.023 425 D CB -0.319 40.548 40.800 0.112 0.000 1.100 425 D HN 0.604 nan 8.370 nan 0.000 0.487 426 H N -1.033 118.042 119.070 0.009 0.000 2.489 426 H HA -0.080 4.475 4.556 -0.001 0.000 0.293 426 H C 1.470 176.795 175.328 -0.005 0.000 1.066 426 H CA 1.532 57.575 56.048 -0.009 0.000 1.305 426 H CB -0.039 29.701 29.762 -0.036 0.000 1.386 426 H HN 0.210 nan 8.280 nan 0.000 0.551 427 T N -2.602 111.673 114.554 -0.466 0.000 3.069 427 T HA -0.015 4.335 4.350 -0.001 0.000 0.252 427 T C 0.607 175.251 174.700 -0.093 0.000 1.053 427 T CA -0.036 61.884 62.100 -0.300 0.000 0.964 427 T CB -0.616 68.028 68.868 -0.374 0.000 1.005 427 T HN 0.685 nan 8.240 nan 0.000 0.532 428 N N 0.866 119.547 118.700 -0.032 0.000 2.667 428 N HA -0.248 4.491 4.740 -0.001 0.000 0.263 428 N C -0.620 174.922 175.510 0.054 0.000 1.038 428 N CA -0.139 52.923 53.050 0.021 0.000 0.749 428 N CB -1.335 37.150 38.487 -0.002 0.000 0.892 428 N HN 0.723 nan 8.380 nan 0.000 0.546 429 Y N 1.282 121.583 120.300 0.001 0.000 2.810 429 Y HA 0.001 4.551 4.550 -0.001 0.000 0.332 429 Y C 0.411 176.344 175.900 0.055 0.000 1.243 429 Y CA 0.495 58.623 58.100 0.046 0.000 1.537 429 Y CB 0.466 39.044 38.460 0.196 0.000 1.265 429 Y HN 0.233 nan 8.280 nan 0.000 0.572 430 E N 6.612 126.448 120.200 -0.606 0.000 2.167 430 E HA 0.193 4.543 4.350 -0.001 0.000 0.284 430 E C -1.161 174.792 176.600 -1.079 0.000 1.016 430 E CA -1.085 54.959 56.400 -0.593 0.000 0.817 430 E CB 0.701 30.209 29.700 -0.320 0.000 1.080 430 E HN 0.731 nan 8.360 nan 0.000 0.397 431 L N 5.069 125.858 121.223 -0.722 0.000 2.559 431 L HA 0.044 4.383 4.340 -0.001 0.000 0.274 431 L C -0.696 175.891 176.870 -0.472 0.000 1.205 431 L CA 0.984 55.410 54.840 -0.690 0.000 0.907 431 L CB 0.448 42.192 42.059 -0.525 0.000 1.153 431 L HN 0.443 nan 8.230 nan 0.000 0.490 432 D N 5.560 125.756 120.400 -0.341 0.000 2.476 432 D HA 0.300 4.940 4.640 -0.001 0.000 0.251 432 D C -0.927 175.267 176.300 -0.177 0.000 1.291 432 D CA -0.211 53.665 54.000 -0.207 0.000 0.939 432 D CB 0.671 41.390 40.800 -0.134 0.000 1.221 432 D HN 0.459 nan 8.370 nan 0.000 0.567 433 I N 3.505 123.940 120.570 -0.225 0.000 2.307 433 I HA 0.217 4.387 4.170 -0.001 0.000 0.289 433 I C 0.622 176.654 176.117 -0.143 0.000 1.021 433 I CA -0.694 60.467 61.300 -0.233 0.000 1.224 433 I CB 1.071 38.838 38.000 -0.387 0.000 1.376 433 I HN 0.106 nan 8.210 nan 0.000 0.470 434 K N 6.939 127.272 120.400 -0.112 0.000 2.249 434 K HA 0.307 4.627 4.320 -0.001 0.000 0.280 434 K C -0.541 176.033 176.600 -0.044 0.000 1.033 434 K CA -0.363 55.883 56.287 -0.069 0.000 0.946 434 K CB 0.820 33.284 32.500 -0.060 0.000 1.005 434 K HN 0.520 nan 8.250 nan 0.000 0.469 435 E N 2.883 123.067 120.200 -0.028 0.000 2.158 435 E HA 0.162 4.511 4.350 -0.001 0.000 0.271 435 E C -0.290 176.309 176.600 -0.001 0.000 0.911 435 E CA -0.562 55.834 56.400 -0.007 0.000 0.767 435 E CB 1.918 31.616 29.700 -0.003 0.000 1.120 435 E HN 0.829 nan 8.360 nan 0.000 0.405 436 T N -0.643 113.916 114.554 0.008 0.000 2.405 436 T HA 0.153 4.503 4.350 -0.001 0.000 0.197 436 T C 0.868 175.582 174.700 0.023 0.000 0.784 436 T CA -0.609 61.499 62.100 0.013 0.000 1.262 436 T CB -0.119 68.754 68.868 0.009 0.000 2.105 436 T HN 0.222 nan 8.240 nan 0.000 0.474 437 L N 2.266 123.505 121.223 0.026 0.000 2.376 437 L HA 0.285 4.625 4.340 -0.001 0.000 0.219 437 L C 1.105 177.985 176.870 0.016 0.000 1.133 437 L CA 1.529 56.384 54.840 0.025 0.000 0.816 437 L CB -0.817 41.258 42.059 0.027 0.000 0.933 437 L HN 1.064 nan 8.230 nan 0.000 0.449 438 T N -4.441 110.124 114.554 0.018 0.000 2.654 438 T HA 0.547 4.897 4.350 -0.001 0.000 0.289 438 T C -0.552 174.181 174.700 0.055 0.000 1.062 438 T CA -0.874 61.246 62.100 0.034 0.000 1.041 438 T CB 1.150 70.031 68.868 0.022 0.000 1.417 438 T HN -0.119 nan 8.240 nan 0.000 0.510 439 L N 0.531 121.821 121.223 0.112 0.000 2.334 439 L HA 0.743 5.082 4.340 -0.001 0.000 0.276 439 L C -0.229 176.753 176.870 0.185 0.000 1.014 439 L CA -0.927 54.012 54.840 0.166 0.000 0.815 439 L CB 1.809 44.023 42.059 0.260 0.000 1.268 439 L HN 0.669 nan 8.230 nan 0.000 0.428 440 K N 2.537 122.931 120.400 -0.009 0.000 2.532 440 K HA 0.398 4.718 4.320 -0.001 0.000 0.265 440 K C -2.772 173.526 176.600 -0.504 0.000 0.948 440 K CA -1.636 54.448 56.287 -0.337 0.000 0.842 440 K CB 2.821 35.200 32.500 -0.203 0.000 1.392 440 K HN 0.235 nan 8.250 nan 0.000 0.436 441 P HA 0.056 nan 4.420 nan 0.000 0.273 441 P C -0.836 176.324 177.300 -0.233 0.000 1.428 441 P CA -0.046 62.704 63.100 -0.583 0.000 0.995 441 P CB 0.279 31.451 31.700 -0.879 0.000 1.286 442 E N 2.756 122.889 120.200 -0.111 0.000 2.415 442 E HA 0.231 4.580 4.350 -0.001 0.000 0.263 442 E C 1.143 177.786 176.600 0.072 0.000 0.995 442 E CA 0.432 56.812 56.400 -0.034 0.000 0.915 442 E CB -0.250 29.433 29.700 -0.029 0.000 0.951 442 E HN 0.698 nan 8.360 nan 0.000 0.449 443 G N 4.061 112.872 108.800 0.018 0.000 2.155 443 G HA2 -0.318 3.642 3.960 -0.001 0.000 0.257 443 G HA3 -0.318 3.642 3.960 -0.001 0.000 0.257 443 G C -0.098 174.739 174.900 -0.106 0.000 0.983 443 G CA 0.183 45.305 45.100 0.037 0.000 0.676 443 G HN 0.547 nan 8.290 nan 0.000 0.528 444 F N 2.110 121.700 119.950 -0.599 0.000 2.541 444 F HA 0.506 5.033 4.527 -0.001 0.000 0.378 444 F C 0.577 176.098 175.800 -0.465 0.000 1.068 444 F CA -0.795 56.566 58.000 -1.066 0.000 1.199 444 F CB 0.775 39.169 39.000 -1.011 0.000 1.091 444 F HN 0.576 nan 8.300 nan 0.000 0.555 445 V N 6.124 125.662 119.914 -0.627 0.000 2.823 445 V HA 0.912 5.031 4.120 -0.001 0.000 0.312 445 V C -0.804 175.036 176.094 -0.423 0.000 1.072 445 V CA -0.527 61.517 62.300 -0.427 0.000 0.937 445 V CB 1.000 32.759 31.823 -0.107 0.000 1.013 445 V HN 0.916 nan 8.190 nan 0.000 0.430 446 V N 0.406 120.160 119.914 -0.267 0.000 3.160 446 V HA 0.746 4.865 4.120 -0.001 0.000 0.310 446 V C -0.756 175.248 176.094 -0.150 0.000 1.181 446 V CA -1.047 61.216 62.300 -0.060 0.000 1.047 446 V CB 2.157 33.869 31.823 -0.185 0.000 1.068 446 V HN 1.014 nan 8.190 nan 0.000 0.441 447 K N 0.966 121.256 120.400 -0.183 0.000 2.207 447 K HA 0.867 5.186 4.320 -0.001 0.000 0.255 447 K C -0.640 175.811 176.600 -0.248 0.000 0.941 447 K CA -0.373 55.718 56.287 -0.327 0.000 0.825 447 K CB 2.181 34.444 32.500 -0.395 0.000 1.119 447 K HN 1.154 nan 8.250 nan 0.000 0.430 448 A N 2.473 125.071 122.820 -0.369 0.000 2.342 448 A HA 0.461 4.780 4.320 -0.001 0.000 0.323 448 A C -1.031 176.416 177.584 -0.228 0.000 1.125 448 A CA -0.632 51.122 52.037 -0.471 0.000 0.785 448 A CB 0.933 19.435 19.000 -0.829 0.000 1.221 448 A HN 0.682 nan 8.150 nan 0.000 0.463 449 K N 1.632 121.948 120.400 -0.139 0.000 2.358 449 K HA 0.461 4.780 4.320 -0.001 0.000 0.260 449 K C -0.145 176.504 176.600 0.081 0.000 0.956 449 K CA -0.197 56.078 56.287 -0.021 0.000 0.834 449 K CB 1.372 33.844 32.500 -0.047 0.000 1.102 449 K HN 0.655 nan 8.250 nan 0.000 0.431 450 S N 3.192 118.971 115.700 0.132 0.000 2.533 450 S HA 0.084 4.553 4.470 -0.001 0.000 0.282 450 S C 0.412 174.963 174.600 -0.081 0.000 1.304 450 S CA -0.128 58.083 58.200 0.017 0.000 1.063 450 S CB 0.471 63.693 63.200 0.036 0.000 0.881 450 S HN 0.694 nan 8.310 nan 0.000 0.493 451 K N 2.755 123.051 120.400 -0.172 0.000 2.487 451 K HA 0.097 4.417 4.320 -0.001 0.000 0.192 451 K C -0.021 176.517 176.600 -0.103 0.000 1.027 451 K CA -0.100 56.114 56.287 -0.122 0.000 1.054 451 K CB 0.013 32.429 32.500 -0.139 0.000 0.824 451 K HN 0.540 nan 8.250 nan 0.000 0.510 452 K N 0.732 121.070 120.400 -0.104 0.000 3.077 452 K HA -0.193 4.127 4.320 -0.001 0.000 0.264 452 K C -0.507 176.064 176.600 -0.049 0.000 1.008 452 K CA 0.837 57.087 56.287 -0.061 0.000 0.740 452 K CB -2.195 30.282 32.500 -0.037 0.000 1.273 452 K HN 0.345 nan 8.250 nan 0.000 0.477 453 I N 2.495 123.033 120.570 -0.054 0.000 2.331 453 I HA 0.165 4.335 4.170 -0.001 0.000 0.292 453 I C -1.357 174.803 176.117 0.072 0.000 0.998 453 I CA -2.113 59.162 61.300 -0.041 0.000 1.267 453 I CB 1.003 38.890 38.000 -0.188 0.000 1.386 453 I HN -0.088 nan 8.210 nan 0.000 0.476 454 P HA 0.196 nan 4.420 nan 0.000 0.271 454 P C -0.525 176.846 177.300 0.119 0.000 1.218 454 P CA -0.156 62.979 63.100 0.058 0.000 0.780 454 P CB 1.238 32.953 31.700 0.025 0.000 0.901 455 L N 0.000 121.255 121.223 0.054 0.000 2.949 455 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 455 L CA 0.000 54.856 54.840 0.026 0.000 0.813 455 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 455 L HN 0.000 nan 8.230 nan 0.000 0.502