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 2iko_1_B DATA FIRST_RESID -2 DATA SEQUENCE LGNTTSSVIL TNYMDTQYYG EIGIGTPPQT FKVVFDTGSS NVWVPSSKcS DATA SEQUENCE RLYTAcVYHK LFDASDSSSY KHNGTELTLX XXXXXVSGFL SQDIITVGGI DATA SEQUENCE TVTQMFGEVT EMPALPFMLA EFDGVVGMGF IEQAIGRVTP IFDNIISQGV DATA SEQUENCE LKEDVFSFYY NRDSENSQSL GGQIVLGGSD PQHYEGNFHY INLIKTGVWQ DATA SEQUENCE IQMKGVSVGS STLLcEDGcL ALVDTGASYI SGSTSSIEKL MEALGAKKRL DATA SEQUENCE FDYVVKcNEG PTLPDISFHL GGKEYTLTSA DYVFQESYSS KKLcTLAIHA DATA SEQUENCE MDIPPPTGPT WALGATFIRK FYTEFDRRNN RIGFALAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 L HA 0.000 nan 4.340 nan 0.000 0.249 -2 L C 0.000 176.870 176.870 0.000 0.000 1.165 -2 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 -2 L CB 0.000 42.063 42.059 0.007 0.000 0.961 -1 G N -0.037 108.764 108.800 0.003 0.000 3.099 -1 G HA2 0.283 4.242 3.960 -0.001 0.000 0.151 -1 G HA3 0.283 4.242 3.960 -0.001 0.000 0.151 -1 G C -0.164 174.744 174.900 0.013 0.000 1.265 -1 G CA 0.037 45.140 45.100 0.006 0.000 0.981 -1 G HN 0.562 nan 8.290 nan 0.000 0.601 0 N N -0.411 118.297 118.700 0.015 0.000 2.305 0 N HA 0.196 4.935 4.740 -0.001 0.000 0.248 0 N C -0.083 175.440 175.510 0.023 0.000 1.290 0 N CA -0.033 53.028 53.050 0.019 0.000 0.873 0 N CB 0.676 39.172 38.487 0.015 0.000 1.261 0 N HN 0.614 nan 8.380 nan 0.000 0.504 1 T N -2.138 112.430 114.554 0.024 0.000 2.918 1 T HA 0.722 5.072 4.350 -0.001 0.000 0.286 1 T C 0.265 174.989 174.700 0.041 0.000 1.026 1 T CA -0.510 61.606 62.100 0.028 0.000 1.031 1 T CB 1.931 70.812 68.868 0.021 0.000 1.046 1 T HN 0.096 nan 8.240 nan 0.000 0.479 2 T N -1.533 113.047 114.554 0.043 0.000 2.930 2 T HA 0.740 5.090 4.350 -0.001 0.000 0.290 2 T C -0.544 174.180 174.700 0.041 0.000 1.052 2 T CA -0.914 61.219 62.100 0.055 0.000 1.017 2 T CB 1.749 70.656 68.868 0.065 0.000 1.137 2 T HN 0.819 nan 8.240 nan 0.000 0.511 3 S N 0.643 116.366 115.700 0.039 0.000 2.614 3 S HA 0.666 5.135 4.470 -0.001 0.000 0.288 3 S C -0.675 173.917 174.600 -0.014 0.000 1.137 3 S CA -0.624 57.585 58.200 0.015 0.000 0.992 3 S CB 0.848 64.056 63.200 0.014 0.000 1.026 3 S HN 1.234 nan 8.310 nan 0.000 0.486 4 S N 3.006 118.694 115.700 -0.021 0.000 2.568 4 S HA 0.880 5.349 4.470 -0.001 0.000 0.302 4 S C -0.955 173.597 174.600 -0.080 0.000 1.082 4 S CA -0.656 57.512 58.200 -0.054 0.000 1.009 4 S CB 1.590 64.788 63.200 -0.003 0.000 1.069 4 S HN 0.587 nan 8.310 nan 0.000 0.500 5 V N 2.660 122.483 119.914 -0.152 0.000 2.525 5 V HA 0.411 4.530 4.120 -0.001 0.000 0.299 5 V C -0.338 175.706 176.094 -0.084 0.000 1.034 5 V CA -0.711 61.511 62.300 -0.129 0.000 0.863 5 V CB 1.418 33.090 31.823 -0.251 0.000 0.999 5 V HN 0.928 nan 8.190 nan 0.000 0.423 6 I N 5.534 126.102 120.570 -0.003 0.000 2.529 6 I HA 0.279 4.449 4.170 -0.001 0.000 0.284 6 I C -0.324 175.819 176.117 0.044 0.000 1.082 6 I CA 0.087 61.407 61.300 0.032 0.000 1.406 6 I CB 0.774 38.804 38.000 0.050 0.000 1.405 6 I HN 0.368 nan 8.210 nan 0.000 0.548 7 L N 5.410 126.663 121.223 0.049 0.000 2.334 7 L HA 0.451 4.790 4.340 -0.001 0.000 0.276 7 L C -0.026 176.816 176.870 -0.047 0.000 1.014 7 L CA -0.679 54.184 54.840 0.039 0.000 0.815 7 L CB 1.805 43.935 42.059 0.119 0.000 1.268 7 L HN 0.489 nan 8.230 nan 0.000 0.428 8 T N 1.398 115.810 114.554 -0.236 0.000 2.856 8 T HA 0.147 4.496 4.350 -0.001 0.000 0.292 8 T C -0.019 174.365 174.700 -0.525 0.000 0.980 8 T CA -0.291 61.585 62.100 -0.373 0.000 1.091 8 T CB 0.612 69.166 68.868 -0.524 0.000 0.936 8 T HN 0.375 nan 8.240 nan 0.000 0.503 9 N N 2.488 120.970 118.700 -0.363 0.000 2.457 9 N HA 0.111 4.851 4.740 -0.001 0.000 0.250 9 N C -1.544 173.767 175.510 -0.333 0.000 0.982 9 N CA -0.561 52.158 53.050 -0.552 0.000 0.941 9 N CB 0.240 38.508 38.487 -0.366 0.000 1.120 9 N HN 0.602 nan 8.380 nan 0.000 0.505 10 Y N 5.780 125.817 120.300 -0.439 0.000 2.454 10 Y HA 0.271 4.820 4.550 -0.001 0.000 0.345 10 Y C 0.884 176.662 175.900 -0.203 0.000 0.970 10 Y CA -0.258 57.738 58.100 -0.173 0.000 1.204 10 Y CB 0.223 38.730 38.460 0.078 0.000 1.122 10 Y HN 0.632 nan 8.280 nan 0.000 0.514 11 M N 4.322 123.583 119.600 -0.564 0.000 2.811 11 M HA -0.382 4.098 4.480 -0.001 0.000 0.183 11 M C -0.060 176.044 176.300 -0.327 0.000 0.618 11 M CA 1.405 56.387 55.300 -0.531 0.000 0.633 11 M CB -1.195 30.933 32.600 -0.786 0.000 2.305 11 M HN 0.770 nan 8.290 nan 0.000 0.472 12 D N -1.605 118.633 120.400 -0.269 0.000 3.077 12 D HA -0.176 4.464 4.640 -0.001 0.000 0.217 12 D C 1.097 177.386 176.300 -0.018 0.000 1.162 12 D CA 1.995 55.952 54.000 -0.071 0.000 0.943 12 D CB -1.239 39.714 40.800 0.255 0.000 1.122 12 D HN 0.854 nan 8.370 nan 0.000 0.413 13 T N -4.365 110.091 114.554 -0.164 0.000 2.955 13 T HA 0.198 4.547 4.350 -0.001 0.000 0.251 13 T C 0.634 175.314 174.700 -0.034 0.000 1.002 13 T CA -0.106 61.933 62.100 -0.102 0.000 0.970 13 T CB 0.793 69.606 68.868 -0.091 0.000 1.091 13 T HN 0.105 nan 8.240 nan 0.000 0.495 14 Q N 0.316 120.087 119.800 -0.049 0.000 2.304 14 Q HA 0.542 4.882 4.340 -0.001 0.000 0.270 14 Q C -2.047 173.836 176.000 -0.196 0.000 1.035 14 Q CA -0.775 55.099 55.803 0.120 0.000 0.781 14 Q CB 2.327 31.361 28.738 0.495 0.000 1.261 14 Q HN 0.417 nan 8.270 nan 0.000 0.444 15 Y N 2.088 122.328 120.300 -0.100 0.000 2.338 15 Y HA 0.475 5.025 4.550 -0.001 0.000 0.333 15 Y C -0.930 174.936 175.900 -0.058 0.000 0.968 15 Y CA -0.900 57.026 58.100 -0.289 0.000 1.123 15 Y CB 1.205 39.249 38.460 -0.693 0.000 1.165 15 Y HN 0.507 nan 8.280 nan 0.000 0.452 16 Y N -0.006 120.358 120.300 0.106 0.000 2.544 16 Y HA 0.966 5.515 4.550 -0.001 0.000 0.342 16 Y C -0.329 175.668 175.900 0.161 0.000 1.062 16 Y CA -1.750 56.402 58.100 0.088 0.000 1.023 16 Y CB 1.361 39.831 38.460 0.016 0.000 1.308 16 Y HN 0.666 nan 8.280 nan 0.000 0.457 17 G N 0.484 109.516 108.800 0.387 0.000 3.015 17 G HA2 0.568 4.527 3.960 -0.001 0.000 0.281 17 G HA3 0.568 4.527 3.960 -0.001 0.000 0.281 17 G C -1.485 173.588 174.900 0.288 0.000 1.386 17 G CA -1.109 44.191 45.100 0.334 0.000 0.959 17 G HN 0.509 nan 8.290 nan 0.000 0.522 18 E N -0.101 120.234 120.200 0.225 0.000 2.216 18 E HA 0.466 4.815 4.350 -0.001 0.000 0.279 18 E C -0.230 176.467 176.600 0.163 0.000 0.997 18 E CA -0.246 56.249 56.400 0.159 0.000 0.817 18 E CB 2.072 31.837 29.700 0.109 0.000 1.096 18 E HN 0.560 nan 8.360 nan 0.000 0.393 19 I N -2.220 118.422 120.570 0.120 0.000 3.042 19 I HA 0.781 4.950 4.170 -0.001 0.000 0.310 19 I C 0.042 176.218 176.117 0.099 0.000 1.117 19 I CA -1.205 60.154 61.300 0.098 0.000 1.003 19 I CB 2.408 40.430 38.000 0.037 0.000 1.228 19 I HN 0.377 nan 8.210 nan 0.000 0.443 20 G N 3.992 112.835 108.800 0.072 0.000 2.415 20 G HA2 0.730 4.689 3.960 -0.001 0.000 0.327 20 G HA3 0.730 4.689 3.960 -0.001 0.000 0.327 20 G C -0.977 173.961 174.900 0.063 0.000 1.182 20 G CA -0.735 44.415 45.100 0.083 0.000 0.924 20 G HN 0.596 nan 8.290 nan 0.000 0.470 21 I N 1.850 122.500 120.570 0.133 0.000 2.418 21 I HA 0.683 4.852 4.170 -0.001 0.000 0.287 21 I C 0.618 176.878 176.117 0.238 0.000 1.008 21 I CA -0.313 60.993 61.300 0.009 0.000 1.104 21 I CB 1.542 39.332 38.000 -0.350 0.000 1.264 21 I HN 0.972 nan 8.210 nan 0.000 0.438 22 G N 4.019 112.936 108.800 0.195 0.000 2.525 22 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.685 22 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.685 22 G C -0.746 174.260 174.900 0.178 0.000 1.290 22 G CA -0.971 44.303 45.100 0.290 0.000 0.915 22 G HN 0.508 nan 8.290 nan 0.000 0.548 23 T N 3.633 118.287 114.554 0.166 0.000 2.864 23 T HA 0.656 5.005 4.350 -0.001 0.000 0.310 23 T C -2.203 172.550 174.700 0.088 0.000 1.040 23 T CA -0.551 61.615 62.100 0.109 0.000 0.977 23 T CB 2.169 71.097 68.868 0.100 0.000 0.976 23 T HN 0.630 nan 8.240 nan 0.000 0.459 24 P HA 0.332 nan 4.420 nan 0.000 0.274 24 P C -2.866 174.478 177.300 0.074 0.000 1.246 24 P CA -1.941 61.193 63.100 0.057 0.000 0.795 24 P CB -0.368 31.352 31.700 0.033 0.000 1.006 25 P HA 0.074 nan 4.420 nan 0.000 0.262 25 P C -0.489 176.845 177.300 0.056 0.000 1.182 25 P CA 0.664 63.809 63.100 0.075 0.000 0.761 25 P CB 0.114 31.843 31.700 0.047 0.000 0.795 26 Q N 1.169 121.031 119.800 0.104 0.000 2.290 26 Q HA 0.388 4.728 4.340 -0.001 0.000 0.259 26 Q C 0.175 176.079 176.000 -0.161 0.000 0.941 26 Q CA -0.577 55.216 55.803 -0.016 0.000 0.912 26 Q CB 1.109 29.920 28.738 0.121 0.000 1.244 26 Q HN 0.437 nan 8.270 nan 0.000 0.441 27 T N -0.359 113.994 114.554 -0.336 0.000 2.799 27 T HA 0.668 5.017 4.350 -0.001 0.000 0.286 27 T C -0.561 173.822 174.700 -0.527 0.000 0.973 27 T CA -0.410 61.540 62.100 -0.251 0.000 1.035 27 T CB 0.389 69.186 68.868 -0.119 0.000 0.932 27 T HN 0.281 nan 8.240 nan 0.000 0.469 28 F N 0.774 120.711 119.950 -0.023 0.000 2.576 28 F HA 0.523 5.049 4.527 -0.001 0.000 0.313 28 F C 0.423 176.197 175.800 -0.045 0.000 1.078 28 F CA -1.285 56.686 58.000 -0.049 0.000 0.921 28 F CB 2.355 41.288 39.000 -0.112 0.000 1.232 28 F HN 0.445 nan 8.300 nan 0.000 0.459 29 K N 2.467 122.952 120.400 0.142 0.000 2.258 29 K HA 0.624 4.944 4.320 -0.001 0.000 0.284 29 K C -0.958 175.652 176.600 0.017 0.000 1.051 29 K CA -0.599 55.755 56.287 0.112 0.000 0.923 29 K CB 1.352 33.893 32.500 0.068 0.000 1.046 29 K HN 0.469 nan 8.250 nan 0.000 0.474 30 V N -0.404 119.470 119.914 -0.066 0.000 2.925 30 V HA 0.487 4.606 4.120 -0.001 0.000 0.311 30 V C -0.371 175.472 176.094 -0.417 0.000 1.104 30 V CA -1.152 60.943 62.300 -0.343 0.000 0.954 30 V CB 1.788 33.260 31.823 -0.587 0.000 1.022 30 V HN 0.370 nan 8.190 nan 0.000 0.427 31 V N 3.641 123.186 119.914 -0.614 0.000 2.546 31 V HA 0.414 4.534 4.120 -0.001 0.000 0.284 31 V C -0.311 175.509 176.094 -0.457 0.000 1.050 31 V CA 0.069 62.082 62.300 -0.479 0.000 0.981 31 V CB 0.998 32.391 31.823 -0.716 0.000 0.990 31 V HN 0.737 nan 8.190 nan 0.000 0.474 32 F N 3.224 123.168 119.950 -0.009 0.000 2.371 32 F HA 0.399 4.926 4.527 -0.000 0.000 0.363 32 F C 0.243 176.078 175.800 0.059 0.000 1.122 32 F CA -0.430 57.594 58.000 0.040 0.000 1.129 32 F CB 0.955 40.022 39.000 0.112 0.000 1.173 32 F HN 0.440 nan 8.300 nan 0.000 0.489 33 D N 1.940 122.357 120.400 0.030 0.000 2.462 33 D HA 0.129 4.769 4.640 -0.001 0.000 0.245 33 D C 0.941 177.191 176.300 -0.084 0.000 1.122 33 D CA -0.435 53.535 54.000 -0.050 0.000 0.864 33 D CB 1.205 41.980 40.800 -0.042 0.000 1.098 33 D HN 0.524 nan 8.370 nan 0.000 0.541 34 T N -0.010 114.413 114.554 -0.219 0.000 3.051 34 T HA 0.035 4.384 4.350 -0.001 0.000 0.269 34 T C 1.718 176.486 174.700 0.113 0.000 1.127 34 T CA 0.609 62.602 62.100 -0.178 0.000 1.107 34 T CB -0.010 68.436 68.868 -0.704 0.000 0.898 34 T HN 0.330 nan 8.240 nan 0.000 0.517 35 G N 0.987 109.827 108.800 0.066 0.000 2.920 35 G HA2 0.365 4.325 3.960 -0.001 0.000 0.208 35 G HA3 0.365 4.325 3.960 -0.001 0.000 0.208 35 G C 0.416 175.393 174.900 0.129 0.000 1.159 35 G CA 0.202 45.374 45.100 0.120 0.000 0.784 35 G HN 0.808 nan 8.290 nan 0.000 0.535 36 S N -2.321 113.451 115.700 0.121 0.000 2.638 36 S HA 0.628 5.098 4.470 -0.001 0.000 0.274 36 S C 0.023 174.692 174.600 0.115 0.000 1.157 36 S CA -0.287 57.988 58.200 0.126 0.000 0.826 36 S CB 1.854 65.138 63.200 0.139 0.000 1.139 36 S HN -0.098 nan 8.310 nan 0.000 0.474 37 S N 0.218 115.986 115.700 0.113 0.000 2.666 37 S HA 0.362 4.831 4.470 -0.001 0.000 0.239 37 S C -0.347 174.302 174.600 0.082 0.000 1.031 37 S CA -0.369 57.891 58.200 0.100 0.000 1.015 37 S CB -0.290 62.979 63.200 0.115 0.000 0.981 37 S HN 0.717 nan 8.310 nan 0.000 0.547 38 N N 0.783 119.541 118.700 0.097 0.000 2.430 38 N HA 0.530 5.270 4.740 -0.001 0.000 0.298 38 N C -1.048 174.510 175.510 0.080 0.000 1.130 38 N CA -0.495 52.618 53.050 0.106 0.000 0.894 38 N CB 1.476 40.051 38.487 0.147 0.000 1.209 38 N HN -0.129 nan 8.380 nan 0.000 0.503 39 V N 2.454 122.403 119.914 0.057 0.000 2.439 39 V HA 0.532 4.652 4.120 -0.001 0.000 0.282 39 V C -0.529 175.622 176.094 0.096 0.000 1.039 39 V CA -0.471 61.809 62.300 -0.033 0.000 0.913 39 V CB 0.095 31.887 31.823 -0.052 0.000 0.983 39 V HN 0.661 nan 8.190 nan 0.000 0.460 40 W N 5.148 126.366 121.300 -0.137 0.000 3.217 40 W HA 0.835 5.495 4.660 -0.001 0.000 0.323 40 W C -1.632 174.722 176.519 -0.275 0.000 1.216 40 W CA -1.155 56.097 57.345 -0.156 0.000 1.194 40 W CB 1.303 30.658 29.460 -0.175 0.000 1.397 40 W HN 0.538 nan 8.180 nan 0.000 0.537 41 V N -1.421 118.508 119.914 0.026 0.000 3.130 41 V HA 0.724 4.843 4.120 -0.001 0.000 0.310 41 V C -2.896 173.233 176.094 0.057 0.000 1.158 41 V CA -3.072 59.090 62.300 -0.230 0.000 1.029 41 V CB 1.725 33.006 31.823 -0.902 0.000 1.057 41 V HN 0.336 nan 8.190 nan 0.000 0.436 42 P HA 0.312 nan 4.420 nan 0.000 0.275 42 P C -0.435 176.931 177.300 0.110 0.000 1.227 42 P CA 0.277 63.428 63.100 0.086 0.000 0.781 42 P CB 0.929 32.707 31.700 0.130 0.000 0.906 43 S N 0.860 116.603 115.700 0.072 0.000 2.616 43 S HA 0.207 4.677 4.470 -0.001 0.000 0.277 43 S C 1.506 176.190 174.600 0.139 0.000 1.234 43 S CA -0.110 58.165 58.200 0.124 0.000 1.028 43 S CB 0.229 63.449 63.200 0.034 0.000 0.988 43 S HN 0.467 nan 8.310 nan 0.000 0.522 44 S N 3.435 119.217 115.700 0.136 0.000 2.442 44 S HA -0.069 4.400 4.470 -0.001 0.000 0.236 44 S C 1.102 175.757 174.600 0.091 0.000 1.007 44 S CA 0.924 59.176 58.200 0.087 0.000 0.965 44 S CB -0.408 62.804 63.200 0.020 0.000 0.773 44 S HN 0.768 nan 8.310 nan 0.000 0.504 45 K N 0.245 120.721 120.400 0.126 0.000 2.444 45 K HA 0.230 4.550 4.320 -0.001 0.000 0.193 45 K C 0.328 177.011 176.600 0.139 0.000 1.024 45 K CA -0.147 56.224 56.287 0.140 0.000 1.077 45 K CB -0.118 32.506 32.500 0.207 0.000 0.833 45 K HN 0.430 nan 8.250 nan 0.000 0.517 46 c N 2.092 120.763 118.600 0.119 0.000 2.624 46 c HA 0.175 4.744 4.570 -0.001 0.000 0.397 46 c C 1.003 175.198 174.090 0.175 0.000 1.331 46 c CA -0.520 55.878 56.329 0.115 0.000 1.716 46 c CB -0.897 41.649 42.510 0.059 0.000 2.452 46 c HN 0.417 nan 8.230 nan 0.000 0.586 47 S N 4.312 120.162 115.700 0.250 0.000 2.558 47 S HA 0.085 4.554 4.470 -0.001 0.000 0.287 47 S C 1.375 176.106 174.600 0.219 0.000 1.321 47 S CA -0.040 58.292 58.200 0.220 0.000 1.048 47 S CB 0.445 63.766 63.200 0.201 0.000 0.844 47 S HN 0.855 nan 8.310 nan 0.000 0.512 48 R N 3.364 123.934 120.500 0.117 0.000 2.299 48 R HA 0.141 4.480 4.340 -0.001 0.000 0.197 48 R C 1.950 178.278 176.300 0.046 0.000 0.971 48 R CA 0.289 56.447 56.100 0.097 0.000 1.030 48 R CB -1.134 29.203 30.300 0.063 0.000 0.932 48 R HN 0.688 nan 8.270 nan 0.000 0.477 49 L N 0.210 121.414 121.223 -0.033 0.000 2.034 49 L HA -0.226 4.113 4.340 -0.001 0.000 0.217 49 L C 0.208 176.942 176.870 -0.226 0.000 1.077 49 L CA 1.490 56.215 54.840 -0.192 0.000 0.769 49 L CB -0.373 41.448 42.059 -0.397 0.000 0.890 49 L HN 0.110 nan 8.230 nan 0.000 0.435 50 Y N -0.411 119.910 120.300 0.035 0.000 2.436 50 Y HA 0.012 4.562 4.550 -0.001 0.000 0.343 50 Y C 1.694 177.624 175.900 0.051 0.000 1.008 50 Y CA -0.167 57.956 58.100 0.038 0.000 1.241 50 Y CB 0.508 38.994 38.460 0.044 0.000 1.153 50 Y HN -0.097 nan 8.280 nan 0.000 0.521 51 T N 1.641 116.280 114.554 0.142 0.000 2.962 51 T HA -0.175 4.174 4.350 -0.001 0.000 0.270 51 T C 2.115 176.869 174.700 0.091 0.000 1.088 51 T CA 1.184 63.345 62.100 0.101 0.000 1.127 51 T CB -0.057 68.797 68.868 -0.024 0.000 0.883 51 T HN 0.824 nan 8.240 nan 0.000 0.493 52 A N 0.620 123.507 122.820 0.112 0.000 1.917 52 A HA -0.159 4.161 4.320 -0.001 0.000 0.219 52 A C 2.440 180.146 177.584 0.203 0.000 1.182 52 A CA 1.455 53.570 52.037 0.131 0.000 0.633 52 A CB -1.145 17.981 19.000 0.211 0.000 0.819 52 A HN 0.627 nan 8.150 nan 0.000 0.448 53 c N -1.036 117.698 118.600 0.222 0.000 2.626 53 c HA 0.202 4.772 4.570 -0.001 0.000 0.266 53 c C 2.341 176.536 174.090 0.175 0.000 1.317 53 c CA 0.402 56.855 56.329 0.207 0.000 1.716 53 c CB -1.086 41.534 42.510 0.183 0.000 1.819 53 c HN 0.448 nan 8.230 nan 0.000 0.578 54 V N -1.139 118.895 119.914 0.200 0.000 2.878 54 V HA -0.049 4.071 4.120 -0.001 0.000 0.250 54 V C 1.364 177.484 176.094 0.043 0.000 1.075 54 V CA 1.470 63.856 62.300 0.144 0.000 1.096 54 V CB -0.541 31.401 31.823 0.198 0.000 0.724 54 V HN 0.503 nan 8.190 nan 0.000 0.467 55 Y N -1.102 119.114 120.300 -0.140 0.000 2.467 55 Y HA 0.371 4.920 4.550 -0.001 0.000 0.250 55 Y C 0.870 176.555 175.900 -0.358 0.000 1.155 55 Y CA -0.845 57.100 58.100 -0.259 0.000 1.249 55 Y CB -0.130 38.122 38.460 -0.347 0.000 1.146 55 Y HN 0.368 nan 8.280 nan 0.000 0.524 56 H N -1.249 117.891 119.070 0.116 0.000 2.731 56 H HA 0.385 4.940 4.556 -0.001 0.000 0.368 56 H C -0.416 174.961 175.328 0.082 0.000 1.168 56 H CA -1.522 54.569 56.048 0.071 0.000 1.181 56 H CB 1.339 31.140 29.762 0.066 0.000 1.743 56 H HN -0.293 nan 8.280 nan 0.000 0.547 57 K N 1.730 122.280 120.400 0.251 0.000 2.451 57 K HA 0.146 4.465 4.320 -0.001 0.000 0.280 57 K C -1.218 175.616 176.600 0.389 0.000 1.020 57 K CA 0.103 56.503 56.287 0.189 0.000 1.008 57 K CB 0.087 32.604 32.500 0.028 0.000 0.917 57 K HN 0.368 nan 8.250 nan 0.000 0.478 58 L N 5.230 126.640 121.223 0.311 0.000 2.329 58 L HA 0.425 4.765 4.340 -0.001 0.000 0.279 58 L C -0.197 176.950 176.870 0.461 0.000 1.014 58 L CA -1.131 53.919 54.840 0.349 0.000 0.814 58 L CB 1.087 43.258 42.059 0.187 0.000 1.257 58 L HN 0.575 nan 8.230 nan 0.000 0.424 59 F N 2.967 123.134 119.950 0.361 0.000 2.472 59 F HA 0.134 4.660 4.527 -0.001 0.000 0.364 59 F C 0.378 176.277 175.800 0.166 0.000 1.090 59 F CA -0.131 58.080 58.000 0.353 0.000 1.188 59 F CB 0.546 39.666 39.000 0.200 0.000 1.105 59 F HN 0.428 nan 8.300 nan 0.000 0.536 60 D N 5.641 125.721 120.400 -0.533 0.000 2.443 60 D HA 0.269 4.909 4.640 -0.001 0.000 0.221 60 D C 0.697 176.441 176.300 -0.927 0.000 1.097 60 D CA 0.056 53.747 54.000 -0.515 0.000 0.865 60 D CB 1.688 42.329 40.800 -0.264 0.000 1.034 60 D HN 0.734 nan 8.370 nan 0.000 0.511 61 A N 2.819 125.101 122.820 -0.895 0.000 2.019 61 A HA -0.156 4.164 4.320 -0.001 0.000 0.219 61 A C 2.069 179.322 177.584 -0.551 0.000 1.164 61 A CA 1.689 53.143 52.037 -0.971 0.000 0.644 61 A CB -0.321 17.888 19.000 -1.318 0.000 0.805 61 A HN 0.583 nan 8.150 nan 0.000 0.449 62 S N -0.120 115.371 115.700 -0.349 0.000 2.474 62 S HA -0.109 4.360 4.470 -0.001 0.000 0.235 62 S C 0.780 175.311 174.600 -0.114 0.000 0.997 62 S CA 1.213 59.315 58.200 -0.163 0.000 0.949 62 S CB -0.303 62.829 63.200 -0.114 0.000 0.766 62 S HN 0.497 nan 8.310 nan 0.000 0.517 63 D N 1.277 121.577 120.400 -0.166 0.000 2.339 63 D HA 0.230 4.869 4.640 -0.001 0.000 0.217 63 D C 0.097 176.371 176.300 -0.044 0.000 1.050 63 D CA 0.254 54.195 54.000 -0.100 0.000 0.856 63 D CB 0.452 41.179 40.800 -0.120 0.000 0.922 63 D HN 0.392 nan 8.370 nan 0.000 0.518 64 S N -0.196 115.494 115.700 -0.017 0.000 2.478 64 S HA 0.270 4.739 4.470 -0.001 0.000 0.312 64 S C 1.103 175.801 174.600 0.164 0.000 1.094 64 S CA -0.612 57.658 58.200 0.117 0.000 1.081 64 S CB 1.275 64.633 63.200 0.264 0.000 1.007 64 S HN 0.040 nan 8.310 nan 0.000 0.475 65 S N 2.772 118.558 115.700 0.143 0.000 2.528 65 S HA 0.003 4.472 4.470 -0.001 0.000 0.219 65 S C 1.264 175.957 174.600 0.155 0.000 0.985 65 S CA 0.576 58.855 58.200 0.131 0.000 0.914 65 S CB -0.222 63.031 63.200 0.088 0.000 0.776 65 S HN 0.751 nan 8.310 nan 0.000 0.526 66 S N -0.338 115.476 115.700 0.190 0.000 2.556 66 S HA 0.241 4.711 4.470 -0.001 0.000 0.216 66 S C 0.121 174.867 174.600 0.244 0.000 0.970 66 S CA -0.757 57.550 58.200 0.180 0.000 0.912 66 S CB -0.832 62.459 63.200 0.152 0.000 0.790 66 S HN 0.599 nan 8.310 nan 0.000 0.504 67 Y N 3.603 124.024 120.300 0.201 0.000 2.544 67 Y HA 0.356 4.905 4.550 -0.001 0.000 0.330 67 Y C -0.232 175.782 175.900 0.191 0.000 1.136 67 Y CA -0.025 58.231 58.100 0.260 0.000 1.417 67 Y CB 0.403 39.057 38.460 0.323 0.000 1.229 67 Y HN -0.079 nan 8.280 nan 0.000 0.532 68 K N 6.586 126.715 120.400 -0.451 0.000 2.376 68 K HA 0.139 4.459 4.320 -0.001 0.000 0.257 68 K C -0.845 175.349 176.600 -0.677 0.000 0.939 68 K CA -0.706 55.323 56.287 -0.431 0.000 0.809 68 K CB 1.230 33.633 32.500 -0.163 0.000 1.121 68 K HN 0.855 nan 8.250 nan 0.000 0.425 69 H N 2.161 120.877 119.070 -0.589 0.000 2.732 69 H HA 0.049 4.604 4.556 -0.001 0.000 0.351 69 H C -0.273 174.951 175.328 -0.174 0.000 1.090 69 H CA 1.085 56.930 56.048 -0.339 0.000 1.431 69 H CB 1.152 30.861 29.762 -0.089 0.000 1.447 69 H HN 0.758 nan 8.280 nan 0.000 0.582 70 N N 1.504 119.776 118.700 -0.714 0.000 2.979 70 N HA 0.140 4.879 4.740 -0.001 0.000 0.247 70 N C 1.180 176.260 175.510 -0.717 0.000 1.012 70 N CA 0.762 53.464 53.050 -0.581 0.000 1.061 70 N CB 0.570 38.894 38.487 -0.272 0.000 1.677 70 N HN 0.820 nan 8.380 nan 0.000 0.558 71 G N -0.447 108.088 108.800 -0.442 0.000 2.268 71 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.240 71 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.240 71 G C 0.001 174.877 174.900 -0.040 0.000 1.010 71 G CA 0.575 45.544 45.100 -0.218 0.000 0.618 71 G HN 0.425 nan 8.290 nan 0.000 0.516 72 T N 2.798 117.317 114.554 -0.059 0.000 2.800 72 T HA 0.297 4.646 4.350 -0.001 0.000 0.283 72 T C 0.674 175.395 174.700 0.036 0.000 0.999 72 T CA 0.805 62.894 62.100 -0.018 0.000 1.176 72 T CB 0.523 69.368 68.868 -0.038 0.000 0.973 72 T HN 0.517 nan 8.240 nan 0.000 0.519 73 E N 1.616 121.837 120.200 0.036 0.000 2.422 73 E HA 0.371 4.721 4.350 -0.001 0.000 0.260 73 E C 0.020 176.626 176.600 0.010 0.000 1.108 73 E CA -0.240 56.188 56.400 0.048 0.000 0.943 73 E CB 0.548 30.267 29.700 0.032 0.000 0.961 73 E HN 0.539 nan 8.360 nan 0.000 0.443 74 L N -0.445 120.771 121.223 -0.012 0.000 2.543 74 L HA 0.391 4.730 4.340 -0.001 0.000 0.265 74 L C -1.343 175.476 176.870 -0.084 0.000 0.945 74 L CA -0.471 54.339 54.840 -0.051 0.000 0.869 74 L CB 2.293 44.308 42.059 -0.072 0.000 1.294 74 L HN 0.300 nan 8.230 nan 0.000 0.405 75 T N 5.742 120.251 114.554 -0.075 0.000 2.963 75 T HA 0.496 4.845 4.350 -0.001 0.000 0.343 75 T C -0.049 174.594 174.700 -0.095 0.000 1.146 75 T CA -0.408 61.636 62.100 -0.092 0.000 1.016 75 T CB 0.689 69.525 68.868 -0.054 0.000 1.046 75 T HN 0.293 nan 8.240 nan 0.000 0.496 84 S N 0.048 115.530 115.700 -0.364 0.000 2.536 84 S HA 1.008 5.477 4.470 -0.001 0.000 0.271 84 S C 0.005 174.467 174.600 -0.231 0.000 1.134 84 S CA 0.596 58.648 58.200 -0.248 0.000 0.897 84 S CB 1.660 64.775 63.200 -0.141 0.000 1.094 84 S HN 2.444 nan 8.310 nan 0.000 0.473 85 G N 2.098 110.800 108.800 -0.164 0.000 2.565 85 G HA2 0.534 4.493 3.960 -0.001 0.000 0.142 85 G HA3 0.534 4.493 3.960 -0.001 0.000 0.142 85 G C -1.822 173.085 174.900 0.013 0.000 1.181 85 G CA -0.031 44.995 45.100 -0.123 0.000 1.066 85 G HN 1.196 nan 8.290 nan 0.000 0.530 86 F N -0.745 119.159 119.950 -0.077 0.000 2.645 86 F HA 0.834 5.361 4.527 -0.001 0.000 0.310 86 F C -0.755 174.967 175.800 -0.131 0.000 1.102 86 F CA -1.471 56.482 58.000 -0.078 0.000 0.952 86 F CB 1.250 40.232 39.000 -0.031 0.000 1.326 86 F HN 0.441 nan 8.300 nan 0.000 0.456 87 L N 2.239 123.501 121.223 0.065 0.000 2.417 87 L HA 0.610 4.950 4.340 -0.001 0.000 0.268 87 L C -0.081 176.719 176.870 -0.116 0.000 1.158 87 L CA -0.000 54.776 54.840 -0.105 0.000 0.819 87 L CB 1.460 43.464 42.059 -0.093 0.000 1.112 87 L HN 0.859 nan 8.230 nan 0.000 0.458 88 S N 1.174 116.643 115.700 -0.385 0.000 2.570 88 S HA 0.382 4.851 4.470 -0.001 0.000 0.270 88 S C -1.382 172.950 174.600 -0.447 0.000 1.149 88 S CA -0.693 57.266 58.200 -0.402 0.000 0.837 88 S CB 2.312 65.295 63.200 -0.362 0.000 1.124 88 S HN 0.578 nan 8.310 nan 0.000 0.465 89 Q N 1.149 120.830 119.800 -0.198 0.000 2.353 89 Q HA 0.667 5.007 4.340 -0.001 0.000 0.268 89 Q C -1.915 174.224 176.000 0.232 0.000 1.045 89 Q CA -0.440 55.382 55.803 0.032 0.000 0.811 89 Q CB 1.537 30.255 28.738 -0.032 0.000 1.305 89 Q HN 0.663 nan 8.270 nan 0.000 0.447 90 D N 2.127 122.735 120.400 0.345 0.000 2.738 90 D HA 0.347 4.986 4.640 -0.001 0.000 0.308 90 D C -1.251 175.130 176.300 0.135 0.000 1.311 90 D CA -0.480 53.690 54.000 0.283 0.000 0.799 90 D CB 1.423 42.475 40.800 0.420 0.000 1.332 90 D HN 0.621 nan 8.370 nan 0.000 0.441 91 I N 1.865 122.497 120.570 0.103 0.000 2.371 91 I HA 0.325 4.495 4.170 -0.001 0.000 0.290 91 I C 0.082 176.198 176.117 -0.002 0.000 1.028 91 I CA -0.333 60.997 61.300 0.051 0.000 1.345 91 I CB 0.777 38.815 38.000 0.064 0.000 1.407 91 I HN 0.162 nan 8.210 nan 0.000 0.501 92 I N 5.478 126.029 120.570 -0.032 0.000 2.404 92 I HA 0.260 4.429 4.170 -0.001 0.000 0.293 92 I C 0.249 176.358 176.117 -0.014 0.000 0.992 92 I CA -0.528 60.733 61.300 -0.066 0.000 1.149 92 I CB 2.087 40.013 38.000 -0.123 0.000 1.315 92 I HN 0.546 nan 8.210 nan 0.000 0.446 93 T N 3.367 117.923 114.554 0.004 0.000 2.749 93 T HA 0.651 5.000 4.350 -0.001 0.000 0.287 93 T C -0.545 174.178 174.700 0.039 0.000 0.970 93 T CA -0.642 61.472 62.100 0.024 0.000 0.980 93 T CB 1.191 70.077 68.868 0.031 0.000 0.924 93 T HN 0.247 nan 8.240 nan 0.000 0.456 94 V N 2.663 122.602 119.914 0.043 0.000 2.419 94 V HA 0.674 4.793 4.120 -0.001 0.000 0.287 94 V C 1.056 177.169 176.094 0.031 0.000 1.017 94 V CA -0.533 61.805 62.300 0.063 0.000 0.844 94 V CB 0.659 32.529 31.823 0.079 0.000 1.011 94 V HN 1.406 nan 8.190 nan 0.000 0.429 95 G N 3.403 112.220 108.800 0.028 0.000 2.369 95 G HA2 0.099 4.059 3.960 -0.001 0.000 0.286 95 G HA3 0.099 4.059 3.960 -0.001 0.000 0.286 95 G C 1.255 176.164 174.900 0.015 0.000 0.938 95 G CA 0.732 45.839 45.100 0.012 0.000 1.271 95 G HN 2.391 nan 8.290 nan 0.000 0.488 96 G N -1.090 107.722 108.800 0.020 0.000 2.196 96 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.268 96 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.268 96 G C 0.515 175.425 174.900 0.017 0.000 0.975 96 G CA 0.712 45.823 45.100 0.019 0.000 0.648 96 G HN 1.294 nan 8.290 nan 0.000 0.538 97 I N 1.014 121.594 120.570 0.018 0.000 2.392 97 I HA 0.428 4.597 4.170 -0.001 0.000 0.295 97 I C 0.154 176.281 176.117 0.016 0.000 0.985 97 I CA -0.382 60.927 61.300 0.015 0.000 1.221 97 I CB 1.901 39.910 38.000 0.015 0.000 1.366 97 I HN -0.009 nan 8.210 nan 0.000 0.467 98 T N 5.914 120.476 114.554 0.014 0.000 2.807 98 T HA 0.506 4.855 4.350 -0.001 0.000 0.279 98 T C -0.998 173.708 174.700 0.010 0.000 0.993 98 T CA -0.392 61.717 62.100 0.015 0.000 0.970 98 T CB 1.675 70.555 68.868 0.019 0.000 0.950 98 T HN 0.299 nan 8.240 nan 0.000 0.441 99 V N 3.954 123.873 119.914 0.008 0.000 2.808 99 V HA 0.517 4.636 4.120 -0.001 0.000 0.308 99 V C -0.276 175.825 176.094 0.013 0.000 1.099 99 V CA -0.538 61.765 62.300 0.005 0.000 0.920 99 V CB 2.423 34.244 31.823 -0.002 0.000 1.014 99 V HN 0.927 nan 8.190 nan 0.000 0.425 100 T N 5.795 120.361 114.554 0.019 0.000 2.799 100 T HA 0.444 4.794 4.350 -0.001 0.000 0.296 100 T C -0.475 174.247 174.700 0.037 0.000 0.947 100 T CA 0.332 62.452 62.100 0.034 0.000 1.141 100 T CB 0.765 69.652 68.868 0.032 0.000 0.891 100 T HN 0.754 nan 8.240 nan 0.000 0.533 101 Q N 3.021 122.859 119.800 0.063 0.000 2.345 101 Q HA 0.483 4.822 4.340 -0.001 0.000 0.275 101 Q C -1.245 174.854 176.000 0.165 0.000 1.063 101 Q CA -0.574 55.277 55.803 0.079 0.000 0.819 101 Q CB 1.489 30.254 28.738 0.044 0.000 1.356 101 Q HN 0.596 nan 8.270 nan 0.000 0.418 102 M N 4.552 124.223 119.600 0.118 0.000 2.188 102 M HA 0.513 4.992 4.480 -0.001 0.000 0.357 102 M C -0.851 175.540 176.300 0.153 0.000 1.204 102 M CA -0.515 54.840 55.300 0.092 0.000 1.095 102 M CB 0.363 32.964 32.600 0.002 0.000 1.604 102 M HN 0.663 nan 8.290 nan 0.000 0.464 103 F N -0.053 119.855 119.950 -0.071 0.000 2.626 103 F HA 0.862 5.389 4.527 -0.001 0.000 0.311 103 F C -0.217 175.530 175.800 -0.089 0.000 1.088 103 F CA -1.440 56.504 58.000 -0.092 0.000 0.949 103 F CB 0.777 39.673 39.000 -0.173 0.000 1.322 103 F HN 0.522 nan 8.300 nan 0.000 0.461 104 G N 0.868 109.654 108.800 -0.023 0.000 2.339 104 G HA2 0.417 4.377 3.960 -0.001 0.000 0.287 104 G HA3 0.417 4.377 3.960 -0.001 0.000 0.287 104 G C -1.109 173.680 174.900 -0.184 0.000 1.163 104 G CA -0.569 44.433 45.100 -0.163 0.000 0.872 104 G HN 0.724 nan 8.290 nan 0.000 0.464 105 E N 1.650 121.539 120.200 -0.517 0.000 2.044 105 E HA 0.208 4.557 4.350 -0.001 0.000 0.282 105 E C -0.393 175.849 176.600 -0.596 0.000 1.031 105 E CA -0.362 55.717 56.400 -0.535 0.000 0.824 105 E CB 1.730 30.918 29.700 -0.852 0.000 1.076 105 E HN 0.176 nan 8.360 nan 0.000 0.395 106 V N 3.903 123.631 119.914 -0.310 0.000 2.408 106 V HA 0.017 4.137 4.120 -0.001 0.000 0.267 106 V C 1.266 177.209 176.094 -0.252 0.000 1.047 106 V CA 0.307 62.401 62.300 -0.344 0.000 0.937 106 V CB 0.998 32.545 31.823 -0.460 0.000 0.999 106 V HN 0.823 nan 8.190 nan 0.000 0.472 107 T N 0.844 115.270 114.554 -0.214 0.000 3.001 107 T HA 0.293 4.642 4.350 -0.001 0.000 0.251 107 T C 0.365 174.951 174.700 -0.189 0.000 1.040 107 T CA -0.115 61.932 62.100 -0.089 0.000 0.985 107 T CB 0.234 69.156 68.868 0.090 0.000 1.011 107 T HN 0.606 nan 8.240 nan 0.000 0.509 108 E N 1.023 121.014 120.200 -0.349 0.000 2.191 108 E HA 0.572 4.922 4.350 -0.001 0.000 0.263 108 E C -1.454 174.693 176.600 -0.754 0.000 0.881 108 E CA -0.360 55.644 56.400 -0.660 0.000 0.757 108 E CB 2.132 31.674 29.700 -0.264 0.000 1.147 108 E HN 0.221 nan 8.360 nan 0.000 0.414 109 M N 4.320 123.213 119.600 -1.180 0.000 2.060 109 M HA 0.291 4.771 4.480 -0.001 0.000 0.231 109 M C -2.844 173.344 176.300 -0.187 0.000 0.936 109 M CA -1.812 53.171 55.300 -0.528 0.000 0.981 109 M CB 1.408 33.793 32.600 -0.359 0.000 2.216 109 M HN 0.156 nan 8.290 nan 0.000 0.399 110 P HA 0.086 nan 4.420 nan 0.000 0.268 110 P C 0.100 177.506 177.300 0.178 0.000 1.208 110 P CA 0.228 63.450 63.100 0.202 0.000 0.777 110 P CB 0.738 32.519 31.700 0.136 0.000 0.875 111 A N 2.433 125.339 122.820 0.144 0.000 2.067 111 A HA -0.045 4.274 4.320 -0.001 0.000 0.219 111 A C 0.635 178.238 177.584 0.030 0.000 1.158 111 A CA 1.372 53.455 52.037 0.076 0.000 0.661 111 A CB -0.702 18.316 19.000 0.030 0.000 0.801 111 A HN 0.433 nan 8.150 nan 0.000 0.452 112 L N 0.155 121.391 121.223 0.022 0.000 2.305 112 L HA 0.400 4.739 4.340 -0.001 0.000 0.284 112 L C -1.363 175.470 176.870 -0.062 0.000 1.013 112 L CA -1.151 53.670 54.840 -0.032 0.000 0.819 112 L CB 1.756 43.799 42.059 -0.027 0.000 1.227 112 L HN 0.060 nan 8.230 nan 0.000 0.417 113 P HA 0.070 nan 4.420 nan 0.000 0.245 113 P C 1.151 178.302 177.300 -0.248 0.000 1.199 113 P CA 0.511 63.449 63.100 -0.270 0.000 0.807 113 P CB 0.236 31.694 31.700 -0.403 0.000 1.002 114 F N -0.499 119.452 119.950 0.002 0.000 2.773 114 F HA 0.062 4.588 4.527 -0.001 0.000 0.299 114 F C 2.313 178.123 175.800 0.016 0.000 1.204 114 F CA 0.315 58.304 58.000 -0.017 0.000 1.454 114 F CB -0.453 38.566 39.000 0.031 0.000 1.117 114 F HN -0.186 nan 8.300 nan 0.000 0.590 115 M N -0.658 118.987 119.600 0.074 0.000 2.288 115 M HA -0.066 4.413 4.480 -0.001 0.000 0.266 115 M C 2.054 178.298 176.300 -0.093 0.000 1.072 115 M CA 1.315 56.587 55.300 -0.046 0.000 1.132 115 M CB -0.621 31.915 32.600 -0.107 0.000 1.386 115 M HN 0.282 nan 8.290 nan 0.000 0.432 116 L N -0.086 121.086 121.223 -0.084 0.000 2.291 116 L HA 0.024 4.364 4.340 -0.001 0.000 0.214 116 L C 1.189 177.982 176.870 -0.129 0.000 1.120 116 L CA -0.278 54.510 54.840 -0.087 0.000 0.799 116 L CB -0.636 41.384 42.059 -0.065 0.000 0.925 116 L HN 0.088 nan 8.230 nan 0.000 0.446 117 A N 0.368 123.066 122.820 -0.204 0.000 2.451 117 A HA 0.073 4.392 4.320 -0.001 0.000 0.266 117 A C 1.053 178.384 177.584 -0.421 0.000 1.119 117 A CA -0.231 51.465 52.037 -0.568 0.000 0.786 117 A CB 0.183 18.566 19.000 -1.029 0.000 1.061 117 A HN 0.162 nan 8.150 nan 0.000 0.503 118 E N 1.674 121.590 120.200 -0.472 0.000 2.481 118 E HA 0.026 4.375 4.350 -0.001 0.000 0.195 118 E C -0.012 176.236 176.600 -0.585 0.000 1.047 118 E CA 0.392 56.504 56.400 -0.480 0.000 0.867 118 E CB -0.200 29.137 29.700 -0.605 0.000 0.858 118 E HN 0.744 nan 8.360 nan 0.000 0.513 119 F N -0.853 118.749 119.950 -0.580 0.000 2.450 119 F HA 0.460 4.986 4.527 -0.001 0.000 0.328 119 F C 0.953 176.478 175.800 -0.460 0.000 1.068 119 F CA -1.098 56.544 58.000 -0.595 0.000 1.007 119 F CB 0.758 39.427 39.000 -0.551 0.000 1.251 119 F HN -0.384 nan 8.300 nan 0.000 0.492 120 D N 0.171 120.434 120.400 -0.228 0.000 2.259 120 D HA 0.241 4.880 4.640 -0.001 0.000 0.216 120 D C 0.821 176.845 176.300 -0.460 0.000 0.961 120 D CA 1.066 54.836 54.000 -0.384 0.000 0.878 120 D CB 0.418 41.231 40.800 0.022 0.000 1.009 120 D HN 0.747 nan 8.370 nan 0.000 0.490 121 G N -0.380 108.157 108.800 -0.438 0.000 2.975 121 G HA2 0.531 4.490 3.960 -0.001 0.000 0.291 121 G HA3 0.531 4.490 3.960 -0.001 0.000 0.291 121 G C -1.593 172.731 174.900 -0.961 0.000 1.334 121 G CA -0.346 44.115 45.100 -1.065 0.000 0.843 121 G HN -0.047 nan 8.290 nan 0.000 0.548 122 V N -0.161 118.944 119.914 -1.347 0.000 2.638 122 V HA 0.513 4.633 4.120 -0.001 0.000 0.306 122 V C -0.584 175.099 176.094 -0.685 0.000 1.052 122 V CA -0.671 61.103 62.300 -0.876 0.000 0.885 122 V CB 1.829 33.255 31.823 -0.662 0.000 0.999 122 V HN 0.544 nan 8.190 nan 0.000 0.424 123 V N 3.662 123.226 119.914 -0.583 0.000 2.311 123 V HA 0.548 4.668 4.120 -0.001 0.000 0.275 123 V C 0.893 176.857 176.094 -0.217 0.000 1.022 123 V CA -0.301 61.755 62.300 -0.406 0.000 0.830 123 V CB 1.397 32.916 31.823 -0.508 0.000 1.012 123 V HN 0.990 nan 8.190 nan 0.000 0.452 124 G N 5.150 113.880 108.800 -0.116 0.000 2.364 124 G HA2 0.404 4.364 3.960 -0.001 0.000 0.267 124 G HA3 0.404 4.364 3.960 -0.001 0.000 0.267 124 G C 0.478 175.358 174.900 -0.035 0.000 1.233 124 G CA -0.446 44.633 45.100 -0.036 0.000 0.885 124 G HN 0.528 nan 8.290 nan 0.000 0.490 125 M N 2.742 122.308 119.600 -0.058 0.000 2.404 125 M HA 0.196 4.676 4.480 -0.001 0.000 0.271 125 M C 1.338 177.705 176.300 0.111 0.000 1.128 125 M CA -0.734 54.471 55.300 -0.159 0.000 0.982 125 M CB 0.215 32.548 32.600 -0.444 0.000 1.445 125 M HN 0.519 nan 8.290 nan 0.000 0.495 126 G N -0.047 108.857 108.800 0.173 0.000 2.553 126 G HA2 0.449 4.408 3.960 -0.001 0.000 0.278 126 G HA3 0.449 4.408 3.960 -0.001 0.000 0.278 126 G C -0.716 174.241 174.900 0.095 0.000 1.349 126 G CA -0.471 44.791 45.100 0.270 0.000 1.037 126 G HN 0.136 nan 8.290 nan 0.000 0.508 127 F N -1.168 118.800 119.950 0.030 0.000 2.370 127 F HA 0.340 4.867 4.527 -0.001 0.000 0.324 127 F C 1.640 177.450 175.800 0.017 0.000 1.116 127 F CA -0.535 57.460 58.000 -0.010 0.000 1.123 127 F CB 1.514 40.435 39.000 -0.131 0.000 1.238 127 F HN 0.285 nan 8.300 nan 0.000 0.536 128 I N 0.789 121.486 120.570 0.212 0.000 2.423 128 I HA -0.259 3.910 4.170 -0.001 0.000 0.254 128 I C 1.680 177.858 176.117 0.102 0.000 1.151 128 I CA 1.339 62.715 61.300 0.126 0.000 1.421 128 I CB -0.050 38.008 38.000 0.098 0.000 1.079 128 I HN 0.693 nan 8.210 nan 0.000 0.431 129 E N 0.450 120.715 120.200 0.108 0.000 2.160 129 E HA -0.245 4.105 4.350 -0.001 0.000 0.195 129 E C 1.552 178.178 176.600 0.044 0.000 0.991 129 E CA 1.103 57.529 56.400 0.044 0.000 0.810 129 E CB 0.017 29.705 29.700 -0.019 0.000 0.742 129 E HN 0.536 nan 8.360 nan 0.000 0.466 130 Q N -0.781 119.065 119.800 0.077 0.000 2.219 130 Q HA 0.330 4.670 4.340 -0.001 0.000 0.209 130 Q C -0.135 175.908 176.000 0.073 0.000 0.854 130 Q CA 0.098 55.943 55.803 0.070 0.000 0.960 130 Q CB 0.681 29.473 28.738 0.089 0.000 1.116 130 Q HN 0.130 nan 8.270 nan 0.000 0.500 131 A N 1.795 124.659 122.820 0.072 0.000 2.450 131 A HA 0.323 4.642 4.320 -0.001 0.000 0.255 131 A C 0.185 177.794 177.584 0.042 0.000 1.096 131 A CA -0.360 51.715 52.037 0.063 0.000 0.778 131 A CB 0.197 19.233 19.000 0.061 0.000 1.031 131 A HN 0.129 nan 8.150 nan 0.000 0.494 132 I N 2.007 122.599 120.570 0.037 0.000 2.496 132 I HA 0.289 4.459 4.170 -0.001 0.000 0.285 132 I C 1.514 177.637 176.117 0.009 0.000 1.080 132 I CA 1.460 62.770 61.300 0.017 0.000 1.404 132 I CB -0.187 37.817 38.000 0.006 0.000 1.403 132 I HN 1.120 nan 8.210 nan 0.000 0.539 133 G N 6.155 114.956 108.800 0.003 0.000 2.153 133 G HA2 -0.367 3.592 3.960 -0.001 0.000 0.252 133 G HA3 -0.367 3.592 3.960 -0.001 0.000 0.252 133 G C 0.830 175.732 174.900 0.002 0.000 0.994 133 G CA 0.312 45.411 45.100 -0.003 0.000 0.698 133 G HN 0.747 nan 8.290 nan 0.000 0.521 134 R N -2.275 118.232 120.500 0.012 0.000 3.387 134 R HA -0.174 4.166 4.340 -0.001 0.000 0.254 134 R C 0.649 176.960 176.300 0.018 0.000 1.006 134 R CA 0.764 56.874 56.100 0.018 0.000 0.677 134 R CB -1.992 28.316 30.300 0.013 0.000 1.063 134 R HN 0.552 nan 8.270 nan 0.000 0.453 135 V N 1.031 120.956 119.914 0.019 0.000 2.572 135 V HA 0.010 4.129 4.120 -0.001 0.000 0.291 135 V C 1.268 177.381 176.094 0.031 0.000 1.039 135 V CA 0.146 62.457 62.300 0.018 0.000 1.055 135 V CB 1.596 33.429 31.823 0.017 0.000 0.969 135 V HN 0.220 nan 8.190 nan 0.000 0.482 136 T N 8.564 123.134 114.554 0.027 0.000 2.793 136 T HA 0.123 4.472 4.350 -0.001 0.000 0.289 136 T C -2.136 172.589 174.700 0.041 0.000 0.956 136 T CA -0.342 61.778 62.100 0.033 0.000 1.177 136 T CB 0.351 69.233 68.868 0.022 0.000 0.897 136 T HN 0.525 nan 8.240 nan 0.000 0.533 137 P HA 0.178 nan 4.420 nan 0.000 0.271 137 P C 1.188 178.522 177.300 0.056 0.000 1.233 137 P CA -0.457 62.678 63.100 0.059 0.000 0.789 137 P CB 0.623 32.367 31.700 0.073 0.000 0.951 138 I N 0.615 121.218 120.570 0.054 0.000 2.315 138 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 138 I C 1.879 178.040 176.117 0.074 0.000 1.117 138 I CA 1.293 62.622 61.300 0.048 0.000 1.404 138 I CB -0.170 37.850 38.000 0.033 0.000 1.071 138 I HN 0.244 nan 8.210 nan 0.000 0.419 139 F N 1.797 121.713 119.950 -0.056 0.000 2.146 139 F HA -0.280 4.246 4.527 -0.002 0.000 0.298 139 F C 1.893 177.697 175.800 0.006 0.000 1.096 139 F CA 1.975 59.948 58.000 -0.045 0.000 1.275 139 F CB -0.146 38.804 39.000 -0.083 0.000 1.008 139 F HN 0.153 nan 8.300 nan 0.000 0.480 140 D N -0.024 120.385 120.400 0.014 0.000 2.123 140 D HA -0.214 4.425 4.640 -0.001 0.000 0.196 140 D C 1.718 177.962 176.300 -0.093 0.000 0.992 140 D CA 1.724 55.692 54.000 -0.053 0.000 0.833 140 D CB -0.602 40.213 40.800 0.026 0.000 0.954 140 D HN 0.412 nan 8.370 nan 0.000 0.455 141 N N -0.336 118.330 118.700 -0.056 0.000 2.244 141 N HA -0.020 4.719 4.740 -0.001 0.000 0.183 141 N C 1.680 177.138 175.510 -0.087 0.000 1.016 141 N CA 0.386 53.406 53.050 -0.051 0.000 0.866 141 N CB 0.100 38.577 38.487 -0.016 0.000 0.980 141 N HN 0.135 nan 8.380 nan 0.000 0.430 142 I N 0.668 121.157 120.570 -0.136 0.000 2.353 142 I HA -0.176 3.993 4.170 -0.001 0.000 0.248 142 I C 1.842 177.818 176.117 -0.236 0.000 1.119 142 I CA 0.750 61.953 61.300 -0.162 0.000 1.417 142 I CB -0.117 37.794 38.000 -0.149 0.000 1.078 142 I HN 0.131 nan 8.210 nan 0.000 0.421 143 I N 0.373 120.714 120.570 -0.382 0.000 2.194 143 I HA -0.322 3.847 4.170 -0.001 0.000 0.246 143 I C 2.493 178.517 176.117 -0.155 0.000 1.093 143 I CA 1.380 62.490 61.300 -0.317 0.000 1.355 143 I CB -0.328 37.474 38.000 -0.330 0.000 1.046 143 I HN 0.146 nan 8.210 nan 0.000 0.413 144 S N -0.004 115.624 115.700 -0.120 0.000 2.442 144 S HA -0.206 4.263 4.470 -0.001 0.000 0.236 144 S C 1.829 176.397 174.600 -0.053 0.000 1.007 144 S CA 1.034 59.194 58.200 -0.068 0.000 0.965 144 S CB -0.240 62.931 63.200 -0.049 0.000 0.773 144 S HN 0.516 nan 8.310 nan 0.000 0.504 145 Q N 0.058 119.821 119.800 -0.062 0.000 2.297 145 Q HA 0.113 4.452 4.340 -0.001 0.000 0.204 145 Q C 1.404 177.383 176.000 -0.036 0.000 0.962 145 Q CA 0.483 56.261 55.803 -0.042 0.000 0.879 145 Q CB -0.119 28.596 28.738 -0.040 0.000 0.947 145 Q HN 0.608 nan 8.270 nan 0.000 0.462 146 G N 1.036 109.808 108.800 -0.046 0.000 2.198 146 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.257 146 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.257 146 G C 0.632 175.518 174.900 -0.023 0.000 1.042 146 G CA 0.449 45.529 45.100 -0.033 0.000 0.791 146 G HN 0.416 nan 8.290 nan 0.000 0.502 147 V N -3.244 116.654 119.914 -0.027 0.000 3.379 147 V HA 0.530 4.650 4.120 -0.001 0.000 0.249 147 V C 1.439 177.532 176.094 -0.003 0.000 1.184 147 V CA 0.300 62.593 62.300 -0.012 0.000 1.106 147 V CB -0.016 31.800 31.823 -0.010 0.000 0.826 147 V HN 0.336 nan 8.190 nan 0.000 0.465 148 L N 1.677 122.894 121.223 -0.010 0.000 2.397 148 L HA 0.292 4.631 4.340 -0.001 0.000 0.271 148 L C 1.687 178.574 176.870 0.029 0.000 1.148 148 L CA 0.125 54.976 54.840 0.018 0.000 0.825 148 L CB 0.996 43.067 42.059 0.021 0.000 1.117 148 L HN 0.201 nan 8.230 nan 0.000 0.456 149 K N 1.350 121.777 120.400 0.046 0.000 2.057 149 K HA -0.056 4.263 4.320 -0.001 0.000 0.207 149 K C 0.178 176.806 176.600 0.047 0.000 1.049 149 K CA 1.199 57.511 56.287 0.043 0.000 0.931 149 K CB 0.407 32.936 32.500 0.049 0.000 0.714 149 K HN 0.513 nan 8.250 nan 0.000 0.440 150 E N 0.045 120.287 120.200 0.070 0.000 2.393 150 E HA 0.036 4.386 4.350 -0.001 0.000 0.273 150 E C -1.426 175.251 176.600 0.129 0.000 0.918 150 E CA -0.560 55.884 56.400 0.074 0.000 0.773 150 E CB 1.616 31.352 29.700 0.060 0.000 1.275 150 E HN 0.031 nan 8.360 nan 0.000 0.451 151 D N 1.586 122.064 120.400 0.131 0.000 3.032 151 D HA 0.165 4.804 4.640 -0.001 0.000 0.241 151 D C -0.588 175.921 176.300 0.349 0.000 1.196 151 D CA -0.062 54.076 54.000 0.231 0.000 0.927 151 D CB -0.467 40.419 40.800 0.145 0.000 1.129 151 D HN 0.234 nan 8.370 nan 0.000 0.458 152 V N -1.036 119.086 119.914 0.347 0.000 3.078 152 V HA 0.868 4.987 4.120 -0.001 0.000 0.311 152 V C -0.908 175.262 176.094 0.128 0.000 1.138 152 V CA -1.148 61.215 62.300 0.105 0.000 1.007 152 V CB 1.805 33.603 31.823 -0.042 0.000 1.045 152 V HN 0.047 nan 8.190 nan 0.000 0.432 153 F N 0.098 119.947 119.950 -0.168 0.000 2.599 153 F HA 0.962 5.488 4.527 -0.001 0.000 0.311 153 F C -0.413 175.359 175.800 -0.047 0.000 1.076 153 F CA -0.759 57.127 58.000 -0.189 0.000 0.937 153 F CB 1.709 40.427 39.000 -0.470 0.000 1.282 153 F HN 0.567 nan 8.300 nan 0.000 0.460 154 S N 1.203 116.983 115.700 0.133 0.000 2.570 154 S HA 0.764 5.234 4.470 -0.001 0.000 0.286 154 S C -1.767 172.789 174.600 -0.074 0.000 1.099 154 S CA -0.562 57.677 58.200 0.065 0.000 0.913 154 S CB 1.668 64.963 63.200 0.157 0.000 1.085 154 S HN 0.500 nan 8.310 nan 0.000 0.480 155 F N 1.969 121.693 119.950 -0.377 0.000 2.529 155 F HA 0.508 5.034 4.527 -0.001 0.000 0.320 155 F C -0.729 174.659 175.800 -0.687 0.000 1.118 155 F CA -0.760 56.978 58.000 -0.437 0.000 0.915 155 F CB 1.428 40.160 39.000 -0.448 0.000 1.161 155 F HN 0.606 nan 8.300 nan 0.000 0.445 156 Y N 4.246 124.314 120.300 -0.387 0.000 2.350 156 Y HA 0.525 5.075 4.550 -0.000 0.000 0.338 156 Y C -1.874 174.018 175.900 -0.013 0.000 0.961 156 Y CA -1.513 56.463 58.100 -0.207 0.000 1.100 156 Y CB 0.964 39.423 38.460 -0.000 0.000 1.179 156 Y HN 0.568 nan 8.280 nan 0.000 0.454 157 Y N 5.695 125.546 120.300 -0.749 0.000 2.331 157 Y HA 0.253 4.803 4.550 -0.001 0.000 0.334 157 Y C -0.024 175.352 175.900 -0.872 0.000 0.960 157 Y CA -1.334 56.253 58.100 -0.855 0.000 1.130 157 Y CB 1.562 39.473 38.460 -0.915 0.000 1.164 157 Y HN 0.633 nan 8.280 nan 0.000 0.458 158 N N 2.417 120.798 118.700 -0.531 0.000 2.493 158 N HA 0.243 4.983 4.740 -0.001 0.000 0.275 158 N C -0.642 174.893 175.510 0.042 0.000 1.186 158 N CA -0.457 52.435 53.050 -0.264 0.000 0.978 158 N CB 0.771 39.214 38.487 -0.073 0.000 1.184 158 N HN 0.595 nan 8.380 nan 0.000 0.487 159 R N 0.636 121.176 120.500 0.067 0.000 2.490 159 R HA 0.141 4.481 4.340 -0.001 0.000 0.280 159 R C -0.449 175.903 176.300 0.086 0.000 1.077 159 R CA -0.360 55.801 56.100 0.103 0.000 1.065 159 R CB 0.215 30.570 30.300 0.091 0.000 1.003 159 R HN 0.513 nan 8.270 nan 0.000 0.470 160 D N 0.099 120.544 120.400 0.075 0.000 2.345 160 D HA 0.132 4.772 4.640 -0.001 0.000 0.247 160 D C -0.838 175.486 176.300 0.039 0.000 1.108 160 D CA 0.353 54.368 54.000 0.026 0.000 0.894 160 D CB 0.983 41.768 40.800 -0.026 0.000 1.203 160 D HN 0.265 nan 8.370 nan 0.000 0.430 161 S N 2.027 117.744 115.700 0.028 0.000 2.557 161 S HA 0.248 4.717 4.470 -0.001 0.000 0.291 161 S C 0.423 175.037 174.600 0.023 0.000 1.116 161 S CA -0.648 57.574 58.200 0.035 0.000 0.992 161 S CB 1.214 64.441 63.200 0.045 0.000 1.028 161 S HN 0.463 nan 8.310 nan 0.000 0.484 162 E N 2.609 122.824 120.200 0.024 0.000 2.385 162 E HA 0.046 4.396 4.350 -0.001 0.000 0.194 162 E C 0.369 176.983 176.600 0.023 0.000 1.013 162 E CA 0.190 56.602 56.400 0.019 0.000 0.866 162 E CB 0.084 29.795 29.700 0.019 0.000 0.832 162 E HN 0.536 nan 8.360 nan 0.000 0.500 163 N N 0.535 119.251 118.700 0.027 0.000 2.270 163 N HA 0.038 4.778 4.740 -0.001 0.000 0.198 163 N C -0.389 175.137 175.510 0.028 0.000 1.117 163 N CA 0.204 53.269 53.050 0.026 0.000 0.845 163 N CB 1.217 39.720 38.487 0.026 0.000 0.980 163 N HN -0.120 nan 8.380 nan 0.000 0.486 164 S N 0.010 115.728 115.700 0.030 0.000 2.543 164 S HA 0.202 4.671 4.470 -0.001 0.000 0.274 164 S C -1.452 173.170 174.600 0.035 0.000 1.149 164 S CA -0.559 57.661 58.200 0.034 0.000 0.866 164 S CB 0.971 64.195 63.200 0.040 0.000 1.111 164 S HN -0.119 nan 8.310 nan 0.000 0.457 165 Q N 2.821 122.642 119.800 0.036 0.000 3.135 165 Q HA 0.241 4.580 4.340 -0.001 0.000 0.344 165 Q C 0.446 176.473 176.000 0.046 0.000 1.321 165 Q CA -0.187 55.638 55.803 0.037 0.000 1.050 165 Q CB 0.155 28.913 28.738 0.033 0.000 1.498 165 Q HN 0.709 nan 8.270 nan 0.000 0.503 166 S N -0.461 115.271 115.700 0.054 0.000 2.655 166 S HA 0.517 4.986 4.470 -0.001 0.000 0.265 166 S C 0.581 175.230 174.600 0.081 0.000 1.240 166 S CA -0.962 57.284 58.200 0.076 0.000 0.986 166 S CB 0.870 64.124 63.200 0.092 0.000 0.985 166 S HN 0.555 nan 8.310 nan 0.000 0.562 167 L N 0.006 121.298 121.223 0.114 0.000 2.453 167 L HA 0.567 4.906 4.340 -0.001 0.000 0.272 167 L C 1.164 178.100 176.870 0.110 0.000 1.182 167 L CA -0.368 54.542 54.840 0.117 0.000 0.858 167 L CB -0.097 42.055 42.059 0.155 0.000 1.120 167 L HN 0.823 nan 8.230 nan 0.000 0.474 168 G N 2.455 111.294 108.800 0.064 0.000 2.448 168 G HA2 0.400 4.359 3.960 -0.001 0.000 0.218 168 G HA3 0.400 4.359 3.960 -0.001 0.000 0.218 168 G C 0.595 175.561 174.900 0.110 0.000 1.135 168 G CA 0.520 45.649 45.100 0.048 0.000 0.784 168 G HN 1.266 nan 8.290 nan 0.000 0.543 169 G N -1.917 106.945 108.800 0.104 0.000 2.317 169 G HA2 0.462 4.422 3.960 -0.001 0.000 0.293 169 G HA3 0.462 4.422 3.960 -0.001 0.000 0.293 169 G C -1.988 173.011 174.900 0.164 0.000 1.287 169 G CA -0.230 44.921 45.100 0.085 0.000 0.850 169 G HN 0.449 nan 8.290 nan 0.000 0.515 170 Q N -0.577 119.319 119.800 0.161 0.000 2.327 170 Q HA 0.547 4.887 4.340 -0.001 0.000 0.265 170 Q C -1.906 174.007 176.000 -0.146 0.000 0.993 170 Q CA -0.782 55.053 55.803 0.053 0.000 0.885 170 Q CB 2.495 31.321 28.738 0.146 0.000 1.379 170 Q HN 0.845 nan 8.270 nan 0.000 0.408 171 I N 3.695 124.050 120.570 -0.358 0.000 2.377 171 I HA 0.524 4.694 4.170 -0.001 0.000 0.293 171 I C -1.276 174.642 176.117 -0.332 0.000 0.987 171 I CA -0.840 60.082 61.300 -0.630 0.000 1.185 171 I CB 1.442 38.754 38.000 -1.145 0.000 1.341 171 I HN 0.445 nan 8.210 nan 0.000 0.455 172 V N 8.085 127.887 119.914 -0.188 0.000 2.384 172 V HA 0.355 4.475 4.120 -0.001 0.000 0.287 172 V C 0.008 176.103 176.094 0.003 0.000 1.020 172 V CA -0.642 61.637 62.300 -0.035 0.000 0.850 172 V CB 1.427 33.309 31.823 0.099 0.000 0.987 172 V HN 0.542 nan 8.190 nan 0.000 0.436 173 L N 4.615 125.854 121.223 0.025 0.000 2.276 173 L HA 0.670 5.010 4.340 -0.001 0.000 0.286 173 L C 1.267 178.257 176.870 0.199 0.000 1.061 173 L CA 0.300 55.242 54.840 0.171 0.000 0.807 173 L CB 0.881 43.042 42.059 0.171 0.000 1.177 173 L HN 0.941 nan 8.230 nan 0.000 0.429 174 G N 2.008 110.976 108.800 0.280 0.000 2.176 174 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.232 174 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.232 174 G C 0.227 175.214 174.900 0.145 0.000 0.986 174 G CA -0.169 45.053 45.100 0.203 0.000 0.643 174 G HN 1.222 nan 8.290 nan 0.000 0.522 175 G N -1.691 107.193 108.800 0.140 0.000 2.364 175 G HA2 0.697 4.656 3.960 -0.001 0.000 0.286 175 G HA3 0.697 4.656 3.960 -0.001 0.000 0.286 175 G C -0.993 174.003 174.900 0.160 0.000 1.241 175 G CA 0.730 45.904 45.100 0.124 0.000 0.887 175 G HN 1.195 nan 8.290 nan 0.000 0.484 176 S N -0.520 115.313 115.700 0.221 0.000 2.595 176 S HA 0.630 5.100 4.470 -0.001 0.000 0.281 176 S C -1.889 172.912 174.600 0.334 0.000 1.117 176 S CA -0.520 57.907 58.200 0.379 0.000 0.873 176 S CB 2.122 65.613 63.200 0.484 0.000 1.108 176 S HN 0.678 nan 8.310 nan 0.000 0.477 177 D N 1.511 122.124 120.400 0.355 0.000 2.427 177 D HA 0.422 5.061 4.640 -0.001 0.000 0.226 177 D C -1.930 174.306 176.300 -0.107 0.000 1.076 177 D CA -2.281 51.801 54.000 0.137 0.000 0.849 177 D CB 1.481 42.389 40.800 0.181 0.000 1.052 177 D HN 0.019 nan 8.370 nan 0.000 0.515 178 P HA -0.112 nan 4.420 nan 0.000 0.225 178 P C 1.137 178.009 177.300 -0.712 0.000 1.148 178 P CA 0.688 63.291 63.100 -0.829 0.000 0.779 178 P CB 0.373 31.777 31.700 -0.494 0.000 0.780 179 Q N -1.186 118.307 119.800 -0.513 0.000 2.364 179 Q HA -0.144 4.196 4.340 -0.001 0.000 0.209 179 Q C 0.996 176.573 176.000 -0.705 0.000 0.977 179 Q CA 1.409 56.865 55.803 -0.579 0.000 0.885 179 Q CB -0.800 27.576 28.738 -0.604 0.000 0.941 179 Q HN 0.609 nan 8.270 nan 0.000 0.464 180 H N -1.604 117.228 119.070 -0.395 0.000 2.592 180 H HA 0.159 4.715 4.556 -0.000 0.000 0.279 180 H C -0.633 174.577 175.328 -0.197 0.000 1.089 180 H CA -0.427 55.392 56.048 -0.382 0.000 1.150 180 H CB 0.416 29.848 29.762 -0.550 0.000 1.575 180 H HN 0.157 nan 8.280 nan 0.000 0.547 181 Y N -1.008 119.079 120.300 -0.354 0.000 2.615 181 Y HA 0.515 5.065 4.550 -0.001 0.000 0.341 181 Y C -1.198 174.552 175.900 -0.250 0.000 1.089 181 Y CA -1.630 56.291 58.100 -0.298 0.000 1.049 181 Y CB 1.253 39.394 38.460 -0.531 0.000 1.296 181 Y HN 0.020 nan 8.280 nan 0.000 0.470 182 E N 0.914 121.102 120.200 -0.021 0.000 2.299 182 E HA 0.670 5.019 4.350 -0.001 0.000 0.265 182 E C 0.231 176.841 176.600 0.017 0.000 0.911 182 E CA -0.969 55.384 56.400 -0.078 0.000 0.789 182 E CB 2.199 31.861 29.700 -0.064 0.000 1.246 182 E HN 1.350 nan 8.360 nan 0.000 0.427 183 G N 1.866 110.653 108.800 -0.022 0.000 2.569 183 G HA2 -0.302 3.658 3.960 -0.001 0.000 0.259 183 G HA3 -0.302 3.658 3.960 -0.001 0.000 0.259 183 G C -0.748 174.170 174.900 0.030 0.000 1.263 183 G CA 0.150 45.252 45.100 0.003 0.000 0.928 183 G HN 0.747 nan 8.290 nan 0.000 0.572 184 N N -1.086 117.617 118.700 0.005 0.000 2.328 184 N HA 0.637 5.376 4.740 -0.001 0.000 0.299 184 N C -0.524 174.925 175.510 -0.102 0.000 1.179 184 N CA -0.754 52.294 53.050 -0.003 0.000 0.793 184 N CB 1.293 39.831 38.487 0.085 0.000 1.366 184 N HN 0.403 nan 8.380 nan 0.000 0.493 185 F N 0.599 120.505 119.950 -0.073 0.000 2.518 185 F HA 0.123 4.649 4.527 -0.002 0.000 0.359 185 F C 0.739 176.409 175.800 -0.217 0.000 1.118 185 F CA 0.331 58.158 58.000 -0.288 0.000 1.287 185 F CB 0.396 39.025 39.000 -0.619 0.000 1.132 185 F HN 0.470 nan 8.300 nan 0.000 0.587 186 H N 2.556 121.570 119.070 -0.093 0.000 2.495 186 H HA 0.465 5.020 4.556 -0.001 0.000 0.348 186 H C -1.598 173.607 175.328 -0.204 0.000 1.113 186 H CA -0.803 55.226 56.048 -0.031 0.000 1.195 186 H CB 0.898 30.736 29.762 0.127 0.000 1.521 186 H HN 0.469 nan 8.280 nan 0.000 0.509 187 Y N 3.424 123.400 120.300 -0.539 0.000 2.487 187 Y HA 0.487 5.036 4.550 -0.002 0.000 0.337 187 Y C -0.590 175.113 175.900 -0.328 0.000 1.076 187 Y CA -0.987 56.897 58.100 -0.359 0.000 1.115 187 Y CB 1.397 39.690 38.460 -0.277 0.000 1.235 187 Y HN 0.460 nan 8.280 nan 0.000 0.468 188 I N 1.503 122.075 120.570 0.003 0.000 2.466 188 I HA 0.273 4.443 4.170 -0.001 0.000 0.289 188 I C -0.766 175.373 176.117 0.036 0.000 1.026 188 I CA -0.700 60.629 61.300 0.048 0.000 1.078 188 I CB 1.643 39.704 38.000 0.102 0.000 1.249 188 I HN 0.553 nan 8.210 nan 0.000 0.429 189 N N 5.222 123.942 118.700 0.033 0.000 2.508 189 N HA 0.408 5.147 4.740 -0.001 0.000 0.264 189 N C -0.733 174.796 175.510 0.031 0.000 1.216 189 N CA -0.643 52.420 53.050 0.022 0.000 0.943 189 N CB 0.690 39.180 38.487 0.005 0.000 1.113 189 N HN 0.402 nan 8.380 nan 0.000 0.447 190 L N 2.483 123.725 121.223 0.030 0.000 2.456 190 L HA 0.015 4.355 4.340 -0.001 0.000 0.272 190 L C 1.548 178.403 176.870 -0.025 0.000 1.189 190 L CA -0.072 54.775 54.840 0.011 0.000 0.846 190 L CB 0.403 42.436 42.059 -0.042 0.000 1.111 190 L HN 0.644 nan 8.230 nan 0.000 0.475 191 I N 1.487 122.043 120.570 -0.024 0.000 2.208 191 I HA -0.224 3.946 4.170 -0.001 0.000 0.245 191 I C 0.950 177.026 176.117 -0.069 0.000 1.097 191 I CA 1.616 62.895 61.300 -0.034 0.000 1.363 191 I CB -0.208 37.779 38.000 -0.023 0.000 1.051 191 I HN 0.678 nan 8.210 nan 0.000 0.413 192 K N -1.033 119.297 120.400 -0.116 0.000 2.551 192 K HA 0.350 4.669 4.320 -0.001 0.000 0.269 192 K C -0.565 175.854 176.600 -0.302 0.000 0.949 192 K CA -0.742 55.445 56.287 -0.167 0.000 0.849 192 K CB 1.457 33.870 32.500 -0.145 0.000 1.411 192 K HN -0.277 nan 8.250 nan 0.000 0.432 193 T N -0.310 114.036 114.554 -0.346 0.000 2.856 193 T HA 0.373 4.722 4.350 -0.001 0.000 0.306 193 T C 1.138 175.345 174.700 -0.822 0.000 1.062 193 T CA 1.919 63.647 62.100 -0.620 0.000 1.083 193 T CB -0.066 68.568 68.868 -0.390 0.000 0.984 193 T HN 1.074 nan 8.240 nan 0.000 0.542 194 G N 1.327 109.123 108.800 -1.674 0.000 2.195 194 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.224 194 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.224 194 G C -0.134 174.307 174.900 -0.766 0.000 0.990 194 G CA -0.004 44.437 45.100 -1.099 0.000 0.639 194 G HN 1.182 nan 8.290 nan 0.000 0.514 195 V N -0.901 118.508 119.914 -0.842 0.000 2.789 195 V HA 0.440 4.559 4.120 -0.001 0.000 0.300 195 V C -0.436 175.573 176.094 -0.143 0.000 1.184 195 V CA -0.951 61.200 62.300 -0.249 0.000 0.930 195 V CB 1.436 33.189 31.823 -0.118 0.000 1.041 195 V HN 0.332 nan 8.190 nan 0.000 0.430 196 W N 3.532 124.989 121.300 0.262 0.000 1.371 196 W HA 0.432 5.091 4.660 -0.001 0.000 0.482 196 W C 0.610 177.215 176.519 0.142 0.000 0.640 196 W CA 0.173 57.674 57.345 0.259 0.000 2.164 196 W CB 0.177 29.812 29.460 0.292 0.000 1.613 196 W HN 0.576 nan 8.180 nan 0.000 0.212 197 Q N 2.801 122.742 119.800 0.234 0.000 2.323 197 Q HA 0.555 4.895 4.340 -0.001 0.000 0.271 197 Q C -0.600 175.458 176.000 0.095 0.000 1.048 197 Q CA -0.784 55.105 55.803 0.144 0.000 0.792 197 Q CB 1.887 30.679 28.738 0.089 0.000 1.280 197 Q HN 0.435 nan 8.270 nan 0.000 0.441 198 I N -0.570 120.051 120.570 0.085 0.000 2.892 198 I HA 0.566 4.735 4.170 -0.001 0.000 0.306 198 I C -0.758 175.384 176.117 0.042 0.000 1.078 198 I CA -1.248 60.088 61.300 0.060 0.000 1.032 198 I CB 2.067 40.109 38.000 0.069 0.000 1.229 198 I HN 0.506 nan 8.210 nan 0.000 0.435 199 Q N 3.219 123.037 119.800 0.031 0.000 2.332 199 Q HA 0.372 4.712 4.340 -0.001 0.000 0.263 199 Q C -0.914 175.091 176.000 0.008 0.000 0.979 199 Q CA 0.314 56.128 55.803 0.018 0.000 0.885 199 Q CB 1.060 29.803 28.738 0.008 0.000 1.218 199 Q HN 0.752 nan 8.270 nan 0.000 0.405 200 M N 3.900 123.493 119.600 -0.012 0.000 2.294 200 M HA 0.325 4.804 4.480 -0.001 0.000 0.335 200 M C -0.401 175.859 176.300 -0.067 0.000 1.079 200 M CA -0.123 55.153 55.300 -0.041 0.000 0.982 200 M CB 1.085 33.624 32.600 -0.101 0.000 1.651 200 M HN 0.641 nan 8.290 nan 0.000 0.437 201 K N 2.622 122.960 120.400 -0.104 0.000 2.393 201 K HA 0.417 4.737 4.320 -0.001 0.000 0.193 201 K C 0.289 176.814 176.600 -0.124 0.000 1.026 201 K CA 0.087 56.257 56.287 -0.195 0.000 1.064 201 K CB 0.616 32.804 32.500 -0.520 0.000 0.833 201 K HN 0.851 nan 8.250 nan 0.000 0.521 202 G N 0.138 108.902 108.800 -0.059 0.000 2.361 202 G HA2 0.258 4.217 3.960 -0.001 0.000 0.299 202 G HA3 0.258 4.217 3.960 -0.001 0.000 0.299 202 G C -1.875 172.943 174.900 -0.136 0.000 1.544 202 G CA -0.876 44.188 45.100 -0.061 0.000 0.860 202 G HN -0.128 nan 8.290 nan 0.000 0.610 203 V N 1.427 121.202 119.914 -0.232 0.000 2.409 203 V HA 0.710 4.829 4.120 -0.001 0.000 0.290 203 V C 0.382 176.302 176.094 -0.290 0.000 1.017 203 V CA -0.326 61.726 62.300 -0.413 0.000 0.841 203 V CB 1.236 32.675 31.823 -0.639 0.000 1.003 203 V HN 1.305 nan 8.190 nan 0.000 0.426 204 S N 4.566 120.091 115.700 -0.291 0.000 2.509 204 S HA 0.790 5.259 4.470 -0.001 0.000 0.297 204 S C -0.765 173.713 174.600 -0.202 0.000 1.118 204 S CA -0.675 57.413 58.200 -0.187 0.000 1.074 204 S CB 1.957 65.079 63.200 -0.129 0.000 1.038 204 S HN 0.392 nan 8.310 nan 0.000 0.498 205 V N 3.973 123.808 119.914 -0.132 0.000 2.334 205 V HA 0.642 4.761 4.120 -0.001 0.000 0.281 205 V C 1.462 177.521 176.094 -0.058 0.000 1.016 205 V CA 0.365 62.603 62.300 -0.103 0.000 0.832 205 V CB 0.018 31.791 31.823 -0.083 0.000 0.999 205 V HN 1.443 nan 8.190 nan 0.000 0.439 206 G N 5.483 114.259 108.800 -0.040 0.000 2.692 206 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.339 206 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.339 206 G C 0.733 175.614 174.900 -0.031 0.000 1.226 206 G CA 0.726 45.813 45.100 -0.021 0.000 0.979 206 G HN 1.541 nan 8.290 nan 0.000 0.549 207 S N 0.307 115.992 115.700 -0.024 0.000 2.979 207 S HA 0.628 5.098 4.470 -0.001 0.000 0.210 207 S C -0.102 174.483 174.600 -0.025 0.000 1.364 207 S CA 0.886 59.072 58.200 -0.024 0.000 1.208 207 S CB -0.156 63.035 63.200 -0.016 0.000 1.167 207 S HN 2.257 nan 8.310 nan 0.000 0.519 208 S N -0.780 114.900 115.700 -0.034 0.000 2.709 208 S HA 0.214 4.684 4.470 -0.001 0.000 0.305 208 S C -0.790 173.784 174.600 -0.043 0.000 0.974 208 S CA -0.920 57.261 58.200 -0.031 0.000 0.837 208 S CB 0.008 63.194 63.200 -0.023 0.000 1.032 208 S HN 0.191 nan 8.310 nan 0.000 0.461 209 T N 3.557 118.089 114.554 -0.036 0.000 2.863 209 T HA 0.343 4.692 4.350 -0.001 0.000 0.299 209 T C 1.395 176.077 174.700 -0.030 0.000 0.973 209 T CA -0.405 61.670 62.100 -0.042 0.000 0.994 209 T CB -0.590 68.263 68.868 -0.024 0.000 0.961 209 T HN 0.635 nan 8.240 nan 0.000 0.552 210 L N 1.884 123.086 121.223 -0.035 0.000 2.446 210 L HA 0.477 4.817 4.340 -0.001 0.000 0.219 210 L C 0.361 177.234 176.870 0.006 0.000 1.116 210 L CA 0.545 55.377 54.840 -0.013 0.000 0.844 210 L CB -0.349 41.703 42.059 -0.013 0.000 0.970 210 L HN 0.349 nan 8.230 nan 0.000 0.457 211 L N -0.968 120.253 121.223 -0.004 0.000 2.354 211 L HA 0.341 4.680 4.340 -0.001 0.000 0.264 211 L C 0.381 177.261 176.870 0.017 0.000 1.008 211 L CA -1.004 53.864 54.840 0.047 0.000 0.819 211 L CB 2.092 44.220 42.059 0.115 0.000 1.339 211 L HN 0.100 nan 8.230 nan 0.000 0.420 212 c N 1.095 119.745 118.600 0.083 0.000 4.331 212 c HA -0.165 4.404 4.570 -0.001 0.000 0.293 212 c C 0.929 175.024 174.090 0.008 0.000 1.436 212 c CA 0.103 56.465 56.329 0.055 0.000 1.993 212 c CB -2.398 40.087 42.510 -0.042 0.000 1.266 212 c HN 0.914 nan 8.230 nan 0.000 0.795 213 E N 0.777 120.985 120.200 0.014 0.000 2.413 213 E HA 0.222 4.572 4.350 -0.001 0.000 0.263 213 E C 0.958 177.563 176.600 0.009 0.000 1.015 213 E CA 0.930 57.332 56.400 0.004 0.000 0.916 213 E CB 0.216 29.920 29.700 0.008 0.000 0.947 213 E HN 0.545 nan 8.360 nan 0.000 0.440 214 D N 0.881 121.280 120.400 -0.003 0.000 3.077 214 D HA -0.172 4.467 4.640 -0.001 0.000 0.212 214 D C 0.395 176.696 176.300 0.001 0.000 1.125 214 D CA 1.465 55.465 54.000 -0.001 0.000 0.970 214 D CB -1.593 39.213 40.800 0.010 0.000 1.110 214 D HN 0.884 nan 8.370 nan 0.000 0.419 215 G N -0.676 108.122 108.800 -0.005 0.000 2.712 215 G HA2 0.161 4.121 3.960 -0.001 0.000 0.686 215 G HA3 0.161 4.121 3.960 -0.001 0.000 0.686 215 G C 0.187 175.108 174.900 0.034 0.000 1.321 215 G CA 0.053 45.150 45.100 -0.005 0.000 0.813 215 G HN 1.376 nan 8.290 nan 0.000 0.599 216 c N -0.495 118.129 118.600 0.040 0.000 3.272 216 c HA 0.850 5.419 4.570 -0.001 0.000 0.363 216 c C -0.881 173.267 174.090 0.096 0.000 1.514 216 c CA -1.312 55.081 56.329 0.106 0.000 1.185 216 c CB 0.861 43.497 42.510 0.209 0.000 1.716 216 c HN 1.300 nan 8.230 nan 0.000 0.440 217 L N 1.742 123.062 121.223 0.162 0.000 2.331 217 L HA 0.808 5.148 4.340 -0.001 0.000 0.275 217 L C 0.456 177.434 176.870 0.179 0.000 1.022 217 L CA -0.311 54.609 54.840 0.133 0.000 0.812 217 L CB 1.370 43.499 42.059 0.117 0.000 1.257 217 L HN 1.205 nan 8.230 nan 0.000 0.435 218 A N 3.145 126.028 122.820 0.105 0.000 2.375 218 A HA 0.613 4.933 4.320 -0.001 0.000 0.291 218 A C -1.193 176.439 177.584 0.080 0.000 1.160 218 A CA -0.480 51.607 52.037 0.083 0.000 0.747 218 A CB 0.832 19.801 19.000 -0.051 0.000 1.170 218 A HN 0.565 nan 8.150 nan 0.000 0.458 219 L N 3.795 125.084 121.223 0.109 0.000 2.313 219 L HA 0.504 4.844 4.340 -0.001 0.000 0.282 219 L C -0.451 176.482 176.870 0.105 0.000 1.092 219 L CA 0.137 55.054 54.840 0.129 0.000 0.831 219 L CB 1.261 43.399 42.059 0.131 0.000 1.159 219 L HN 0.413 nan 8.230 nan 0.000 0.442 220 V N 4.934 124.946 119.914 0.163 0.000 2.339 220 V HA 0.274 4.393 4.120 -0.001 0.000 0.261 220 V C -0.327 175.868 176.094 0.167 0.000 1.058 220 V CA -0.417 61.976 62.300 0.154 0.000 0.897 220 V CB 0.639 32.581 31.823 0.198 0.000 1.052 220 V HN 0.695 nan 8.190 nan 0.000 0.480 221 D N 3.608 124.054 120.400 0.078 0.000 2.446 221 D HA 0.179 4.818 4.640 -0.001 0.000 0.251 221 D C 1.397 177.674 176.300 -0.039 0.000 1.137 221 D CA -0.097 53.919 54.000 0.026 0.000 0.890 221 D CB 1.838 42.678 40.800 0.067 0.000 1.071 221 D HN 0.597 nan 8.370 nan 0.000 0.528 222 T N -0.287 114.137 114.554 -0.215 0.000 2.977 222 T HA -0.029 4.320 4.350 -0.001 0.000 0.271 222 T C 1.703 176.403 174.700 0.001 0.000 1.105 222 T CA 0.874 62.798 62.100 -0.294 0.000 1.116 222 T CB 0.017 68.279 68.868 -1.010 0.000 0.878 222 T HN 0.288 nan 8.240 nan 0.000 0.509 223 G N 0.636 109.428 108.800 -0.013 0.000 2.985 223 G HA2 0.496 4.456 3.960 -0.001 0.000 0.209 223 G HA3 0.496 4.456 3.960 -0.001 0.000 0.209 223 G C 0.476 175.407 174.900 0.051 0.000 1.165 223 G CA 0.050 45.167 45.100 0.029 0.000 0.776 223 G HN 0.837 nan 8.290 nan 0.000 0.541 224 A N 0.025 122.881 122.820 0.060 0.000 2.301 224 A HA 0.640 4.960 4.320 -0.001 0.000 0.312 224 A C 1.361 178.953 177.584 0.013 0.000 1.182 224 A CA -0.098 51.968 52.037 0.049 0.000 0.826 224 A CB 1.127 20.174 19.000 0.079 0.000 1.134 224 A HN 0.083 nan 8.150 nan 0.000 0.501 225 S N 0.600 116.210 115.700 -0.150 0.000 2.402 225 S HA 0.025 4.494 4.470 -0.001 0.000 0.229 225 S C 0.107 174.487 174.600 -0.367 0.000 1.021 225 S CA 1.294 59.248 58.200 -0.410 0.000 0.974 225 S CB -0.318 62.279 63.200 -1.006 0.000 0.800 225 S HN 0.701 nan 8.310 nan 0.000 0.484 226 Y N -0.675 119.722 120.300 0.161 0.000 2.686 226 Y HA 0.563 5.113 4.550 -0.001 0.000 0.330 226 Y C -0.051 175.959 175.900 0.184 0.000 1.082 226 Y CA -1.434 56.783 58.100 0.195 0.000 1.158 226 Y CB 0.799 39.378 38.460 0.199 0.000 1.333 226 Y HN -0.109 nan 8.280 nan 0.000 0.519 227 I N 1.948 122.760 120.570 0.403 0.000 2.371 227 I HA 0.234 4.403 4.170 -0.001 0.000 0.290 227 I C -0.220 176.097 176.117 0.333 0.000 1.028 227 I CA 0.147 61.627 61.300 0.301 0.000 1.345 227 I CB 0.726 38.890 38.000 0.273 0.000 1.407 227 I HN 0.588 nan 8.210 nan 0.000 0.501 228 S N 4.466 120.329 115.700 0.272 0.000 2.568 228 S HA 0.932 5.401 4.470 -0.001 0.000 0.293 228 S C -0.453 174.129 174.600 -0.030 0.000 1.089 228 S CA -0.620 57.675 58.200 0.158 0.000 0.945 228 S CB 2.239 65.527 63.200 0.148 0.000 1.077 228 S HN 0.761 nan 8.310 nan 0.000 0.485 229 G N 0.642 109.205 108.800 -0.395 0.000 2.949 229 G HA2 0.645 4.604 3.960 -0.001 0.000 0.285 229 G HA3 0.645 4.604 3.960 -0.001 0.000 0.285 229 G C -0.342 174.216 174.900 -0.569 0.000 1.395 229 G CA -0.392 44.087 45.100 -1.035 0.000 0.901 229 G HN 1.421 nan 8.290 nan 0.000 0.519 230 S N -1.040 114.318 115.700 -0.570 0.000 2.576 230 S HA 0.157 4.626 4.470 -0.001 0.000 0.272 230 S C 1.457 175.937 174.600 -0.199 0.000 1.352 230 S CA 0.837 58.873 58.200 -0.273 0.000 1.021 230 S CB 0.890 63.969 63.200 -0.201 0.000 0.887 230 S HN 0.558 nan 8.310 nan 0.000 0.542 231 T N 2.250 116.748 114.554 -0.094 0.000 2.699 231 T HA -0.171 4.179 4.350 -0.001 0.000 0.268 231 T C 2.197 176.875 174.700 -0.038 0.000 1.036 231 T CA 2.105 64.183 62.100 -0.037 0.000 1.147 231 T CB -0.862 68.003 68.868 -0.005 0.000 0.862 231 T HN 0.916 nan 8.240 nan 0.000 0.446 232 S N 1.020 116.690 115.700 -0.050 0.000 2.371 232 S HA -0.038 4.431 4.470 -0.001 0.000 0.224 232 S C 2.359 176.934 174.600 -0.041 0.000 1.029 232 S CA 1.073 59.255 58.200 -0.030 0.000 0.978 232 S CB -0.520 62.669 63.200 -0.018 0.000 0.833 232 S HN 0.355 nan 8.310 nan 0.000 0.466 233 S N 1.962 117.609 115.700 -0.089 0.000 2.356 233 S HA 0.031 4.501 4.470 -0.001 0.000 0.223 233 S C 1.826 176.376 174.600 -0.084 0.000 1.032 233 S CA 1.268 59.424 58.200 -0.073 0.000 1.005 233 S CB -0.439 62.624 63.200 -0.229 0.000 0.867 233 S HN 0.388 nan 8.310 nan 0.000 0.449 234 I N 1.871 122.338 120.570 -0.171 0.000 2.252 234 I HA -0.092 4.077 4.170 -0.001 0.000 0.245 234 I C 2.357 178.365 176.117 -0.182 0.000 1.102 234 I CA 1.151 62.349 61.300 -0.171 0.000 1.385 234 I CB -1.496 36.408 38.000 -0.161 0.000 1.064 234 I HN 0.366 nan 8.210 nan 0.000 0.414 235 E N 0.708 120.864 120.200 -0.073 0.000 2.097 235 E HA -0.295 4.054 4.350 -0.001 0.000 0.196 235 E C 2.205 178.776 176.600 -0.048 0.000 1.000 235 E CA 1.662 58.051 56.400 -0.017 0.000 0.804 235 E CB -0.079 29.643 29.700 0.037 0.000 0.740 235 E HN 0.395 nan 8.360 nan 0.000 0.454 236 K N 0.765 121.144 120.400 -0.035 0.000 2.062 236 K HA -0.075 4.245 4.320 -0.001 0.000 0.205 236 K C 2.257 178.836 176.600 -0.035 0.000 1.051 236 K CA 0.459 56.736 56.287 -0.018 0.000 0.941 236 K CB -0.052 32.454 32.500 0.010 0.000 0.719 236 K HN 0.091 nan 8.250 nan 0.000 0.440 237 L N 0.651 121.849 121.223 -0.043 0.000 1.989 237 L HA -0.235 4.104 4.340 -0.001 0.000 0.211 237 L C 2.326 179.119 176.870 -0.128 0.000 1.071 237 L CA 1.375 56.178 54.840 -0.061 0.000 0.749 237 L CB -0.200 41.843 42.059 -0.028 0.000 0.890 237 L HN 0.372 nan 8.230 nan 0.000 0.431 238 M N -0.714 118.745 119.600 -0.234 0.000 2.159 238 M HA -0.240 4.239 4.480 -0.001 0.000 0.263 238 M C 2.036 178.264 176.300 -0.120 0.000 1.063 238 M CA 1.508 56.631 55.300 -0.296 0.000 1.110 238 M CB -1.249 30.907 32.600 -0.741 0.000 1.374 238 M HN 0.342 nan 8.290 nan 0.000 0.411 239 E N 0.345 120.500 120.200 -0.074 0.000 2.058 239 E HA -0.192 4.157 4.350 -0.001 0.000 0.194 239 E C 1.971 178.561 176.600 -0.017 0.000 0.997 239 E CA 1.630 58.019 56.400 -0.019 0.000 0.801 239 E CB 0.044 29.739 29.700 -0.007 0.000 0.746 239 E HN 0.439 nan 8.360 nan 0.000 0.450 240 A N 0.853 123.656 122.820 -0.028 0.000 1.940 240 A HA -0.157 4.163 4.320 -0.001 0.000 0.219 240 A C 2.182 179.759 177.584 -0.012 0.000 1.176 240 A CA 1.250 53.275 52.037 -0.020 0.000 0.631 240 A CB -0.560 18.422 19.000 -0.029 0.000 0.814 240 A HN 0.336 nan 8.150 nan 0.000 0.446 241 L N -1.879 119.333 121.223 -0.019 0.000 2.313 241 L HA 0.119 4.458 4.340 -0.001 0.000 0.214 241 L C 1.868 178.755 176.870 0.027 0.000 1.119 241 L CA 0.705 55.553 54.840 0.013 0.000 0.809 241 L CB -0.353 41.716 42.059 0.015 0.000 0.933 241 L HN 0.613 nan 8.230 nan 0.000 0.449 242 G N -0.140 108.670 108.800 0.017 0.000 2.157 242 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.239 242 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.239 242 G C 0.315 175.242 174.900 0.046 0.000 0.982 242 G CA -0.001 45.117 45.100 0.030 0.000 0.650 242 G HN 0.504 nan 8.290 nan 0.000 0.527 243 A N -0.310 122.539 122.820 0.048 0.000 2.340 243 A HA 0.816 5.136 4.320 -0.001 0.000 0.268 243 A C 0.330 178.014 177.584 0.166 0.000 1.100 243 A CA 0.824 52.918 52.037 0.095 0.000 0.803 243 A CB 0.704 19.750 19.000 0.077 0.000 1.043 243 A HN 1.389 nan 8.150 nan 0.000 0.488 244 K N 0.644 121.166 120.400 0.203 0.000 2.443 244 K HA 0.584 4.903 4.320 -0.001 0.000 0.251 244 K C -0.945 175.714 176.600 0.098 0.000 0.972 244 K CA -0.823 55.583 56.287 0.198 0.000 0.833 244 K CB 1.133 33.683 32.500 0.083 0.000 1.317 244 K HN 0.388 nan 8.250 nan 0.000 0.441 245 K N 1.942 122.270 120.400 -0.119 0.000 2.315 245 K HA 0.100 4.419 4.320 -0.001 0.000 0.291 245 K C 0.821 177.295 176.600 -0.210 0.000 1.074 245 K CA -0.170 55.867 56.287 -0.418 0.000 0.936 245 K CB 0.398 32.542 32.500 -0.594 0.000 1.049 245 K HN 0.692 nan 8.250 nan 0.000 0.471 246 R N 4.172 124.578 120.500 -0.157 0.000 2.103 246 R HA -0.175 4.164 4.340 -0.001 0.000 0.234 246 R C 1.080 177.283 176.300 -0.162 0.000 1.132 246 R CA 2.630 58.669 56.100 -0.102 0.000 0.925 246 R CB 0.018 30.293 30.300 -0.043 0.000 0.842 246 R HN 0.795 nan 8.270 nan 0.000 0.430 247 L N -6.596 114.491 121.223 -0.225 0.000 1.645 247 L HA 0.135 4.474 4.340 -0.001 0.000 0.177 247 L C 1.505 178.080 176.870 -0.491 0.000 1.266 247 L CA -0.053 54.554 54.840 -0.388 0.000 1.244 247 L CB -0.546 41.217 42.059 -0.493 0.000 2.568 247 L HN 0.023 nan 8.230 nan 0.000 0.502 248 F N 1.620 121.523 119.950 -0.078 0.000 2.317 248 F HA 0.318 4.844 4.527 -0.001 0.000 0.290 248 F C 0.648 176.387 175.800 -0.101 0.000 1.075 248 F CA 0.327 58.290 58.000 -0.061 0.000 1.380 248 F CB 0.254 39.246 39.000 -0.012 0.000 1.093 248 F HN 0.064 nan 8.300 nan 0.000 0.524 249 D N -2.218 118.213 120.400 0.051 0.000 2.423 249 D HA 0.233 4.872 4.640 -0.001 0.000 0.235 249 D C -1.272 174.921 176.300 -0.178 0.000 1.011 249 D CA -0.598 53.367 54.000 -0.059 0.000 0.963 249 D CB 1.035 41.874 40.800 0.064 0.000 1.349 249 D HN -0.151 nan 8.370 nan 0.000 0.508 250 Y N 0.061 120.295 120.300 -0.110 0.000 2.335 250 Y HA 0.394 4.944 4.550 -0.001 0.000 0.331 250 Y C 0.609 176.490 175.900 -0.031 0.000 1.094 250 Y CA -0.322 57.733 58.100 -0.075 0.000 1.253 250 Y CB 0.994 39.392 38.460 -0.104 0.000 1.203 250 Y HN 0.031 nan 8.280 nan 0.000 0.508 251 V N 1.798 121.801 119.914 0.148 0.000 3.102 251 V HA 0.939 5.058 4.120 -0.001 0.000 0.312 251 V C -0.841 175.308 176.094 0.091 0.000 1.135 251 V CA -1.126 61.235 62.300 0.102 0.000 1.022 251 V CB 1.561 33.423 31.823 0.064 0.000 1.056 251 V HN 0.559 nan 8.190 nan 0.000 0.436 252 V N -0.942 119.011 119.914 0.066 0.000 3.040 252 V HA 0.647 4.767 4.120 -0.001 0.000 0.312 252 V C -0.213 175.898 176.094 0.028 0.000 1.115 252 V CA -1.243 61.086 62.300 0.048 0.000 0.998 252 V CB 1.626 33.476 31.823 0.045 0.000 1.042 252 V HN 0.986 nan 8.190 nan 0.000 0.433 253 K N 0.822 121.236 120.400 0.023 0.000 2.451 253 K HA 0.158 4.477 4.320 -0.001 0.000 0.280 253 K C 0.838 177.439 176.600 0.002 0.000 1.020 253 K CA 0.148 56.444 56.287 0.015 0.000 1.008 253 K CB 0.563 33.075 32.500 0.019 0.000 0.917 253 K HN 0.850 nan 8.250 nan 0.000 0.478 254 c N 2.454 121.047 118.600 -0.012 0.000 2.422 254 c HA -0.127 4.442 4.570 -0.001 0.000 0.279 254 c C 2.329 176.401 174.090 -0.030 0.000 1.305 254 c CA 0.937 57.230 56.329 -0.059 0.000 1.757 254 c CB -1.128 41.331 42.510 -0.085 0.000 1.962 254 c HN 0.943 nan 8.230 nan 0.000 0.499 255 N N 1.458 120.173 118.700 0.025 0.000 2.381 255 N HA -0.156 4.583 4.740 -0.001 0.000 0.182 255 N C 1.108 176.645 175.510 0.045 0.000 1.025 255 N CA 1.341 54.427 53.050 0.061 0.000 0.888 255 N CB -0.583 37.938 38.487 0.057 0.000 0.965 255 N HN 0.634 nan 8.380 nan 0.000 0.438 256 E N -0.220 119.995 120.200 0.024 0.000 2.447 256 E HA 0.119 4.468 4.350 -0.001 0.000 0.195 256 E C 1.869 178.474 176.600 0.009 0.000 1.028 256 E CA 0.210 56.623 56.400 0.021 0.000 0.876 256 E CB 0.003 29.716 29.700 0.022 0.000 0.885 256 E HN 0.507 nan 8.360 nan 0.000 0.500 257 G N 2.806 111.599 108.800 -0.012 0.000 2.491 257 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.218 257 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.218 257 G C -0.799 174.069 174.900 -0.053 0.000 1.180 257 G CA 0.620 45.689 45.100 -0.051 0.000 0.774 257 G HN 0.229 nan 8.290 nan 0.000 0.562 258 P HA -0.057 nan 4.420 nan 0.000 0.223 258 P C 1.901 179.202 177.300 0.002 0.000 1.144 258 P CA 1.943 65.050 63.100 0.012 0.000 0.783 258 P CB -0.183 31.560 31.700 0.072 0.000 0.771 259 T N -4.833 109.725 114.554 0.007 0.000 3.060 259 T HA 0.141 4.491 4.350 -0.001 0.000 0.249 259 T C 0.681 175.392 174.700 0.018 0.000 1.079 259 T CA -0.107 62.000 62.100 0.013 0.000 1.013 259 T CB -0.669 68.210 68.868 0.018 0.000 0.975 259 T HN -0.076 nan 8.240 nan 0.000 0.518 260 L N 3.192 124.425 121.223 0.016 0.000 2.461 260 L HA 0.322 4.661 4.340 -0.001 0.000 0.272 260 L C -1.671 175.247 176.870 0.080 0.000 1.197 260 L CA -1.931 52.945 54.840 0.059 0.000 0.836 260 L CB 0.160 42.272 42.059 0.089 0.000 1.105 260 L HN 0.156 nan 8.230 nan 0.000 0.477 261 P HA 0.097 nan 4.420 nan 0.000 0.274 261 P C -1.118 176.279 177.300 0.162 0.000 1.256 261 P CA -0.594 62.562 63.100 0.093 0.000 0.795 261 P CB 0.632 32.365 31.700 0.055 0.000 1.038 262 D N 0.345 120.809 120.400 0.108 0.000 2.399 262 D HA 0.255 4.894 4.640 -0.001 0.000 0.241 262 D C 0.238 176.579 176.300 0.068 0.000 1.133 262 D CA 0.442 54.522 54.000 0.132 0.000 0.890 262 D CB 0.272 41.112 40.800 0.066 0.000 1.201 262 D HN 0.233 nan 8.370 nan 0.000 0.432 263 I N 1.057 121.661 120.570 0.057 0.000 2.406 263 I HA 0.179 4.348 4.170 -0.001 0.000 0.290 263 I C -0.087 175.917 176.117 -0.188 0.000 0.999 263 I CA -0.450 60.746 61.300 -0.173 0.000 1.124 263 I CB 1.499 39.298 38.000 -0.335 0.000 1.289 263 I HN 0.013 nan 8.210 nan 0.000 0.441 264 S N 5.624 121.137 115.700 -0.312 0.000 2.472 264 S HA 0.633 5.102 4.470 -0.001 0.000 0.303 264 S C -0.760 173.579 174.600 -0.436 0.000 1.099 264 S CA -0.478 57.597 58.200 -0.207 0.000 1.077 264 S CB 0.939 64.067 63.200 -0.120 0.000 1.031 264 S HN 0.254 nan 8.310 nan 0.000 0.487 265 F N 2.369 122.339 119.950 0.034 0.000 2.388 265 F HA 0.280 4.807 4.527 -0.001 0.000 0.358 265 F C 0.579 176.424 175.800 0.074 0.000 1.122 265 F CA -0.761 57.224 58.000 -0.025 0.000 1.056 265 F CB 0.747 39.709 39.000 -0.064 0.000 1.155 265 F HN 0.548 nan 8.300 nan 0.000 0.461 266 H N 5.580 124.686 119.070 0.060 0.000 2.911 266 H HA 0.480 5.035 4.556 -0.001 0.000 0.273 266 H C -1.121 174.264 175.328 0.095 0.000 1.157 266 H CA -0.353 55.730 56.048 0.059 0.000 1.402 266 H CB 0.108 29.863 29.762 -0.012 0.000 1.463 266 H HN 0.593 nan 8.280 nan 0.000 0.475 267 L N 3.318 124.828 121.223 0.478 0.000 2.376 267 L HA 0.304 4.643 4.340 -0.001 0.000 0.275 267 L C 0.980 178.106 176.870 0.426 0.000 0.987 267 L CA -0.806 54.236 54.840 0.336 0.000 0.828 267 L CB 2.061 44.239 42.059 0.197 0.000 1.249 267 L HN 0.822 nan 8.230 nan 0.000 0.409 268 G N 1.905 110.887 108.800 0.304 0.000 2.366 268 G HA2 -0.068 3.891 3.960 -0.001 0.000 0.299 268 G HA3 -0.068 3.891 3.960 -0.001 0.000 0.299 268 G C 0.991 176.112 174.900 0.368 0.000 1.020 268 G CA 0.806 46.114 45.100 0.346 0.000 1.026 268 G HN 1.443 nan 8.290 nan 0.000 0.512 269 G N -1.828 107.170 108.800 0.330 0.000 2.205 269 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.261 269 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.261 269 G C 0.417 175.408 174.900 0.151 0.000 0.980 269 G CA 1.371 46.663 45.100 0.321 0.000 0.632 269 G HN 1.063 nan 8.290 nan 0.000 0.533 270 K N 0.650 121.081 120.400 0.051 0.000 2.267 270 K HA 0.686 5.005 4.320 -0.001 0.000 0.246 270 K C -0.316 176.090 176.600 -0.323 0.000 0.954 270 K CA -0.802 55.331 56.287 -0.257 0.000 0.824 270 K CB 1.196 33.443 32.500 -0.421 0.000 1.167 270 K HN 0.117 nan 8.250 nan 0.000 0.431 271 E N 2.060 121.970 120.200 -0.484 0.000 2.134 271 E HA 0.179 4.528 4.350 -0.001 0.000 0.278 271 E C -0.787 175.540 176.600 -0.455 0.000 0.959 271 E CA -0.414 55.760 56.400 -0.376 0.000 0.783 271 E CB 0.857 30.363 29.700 -0.323 0.000 1.095 271 E HN 0.384 nan 8.360 nan 0.000 0.399 272 Y N 1.235 121.496 120.300 -0.065 0.000 2.434 272 Y HA 0.192 4.741 4.550 -0.001 0.000 0.341 272 Y C 0.519 176.565 175.900 0.243 0.000 0.965 272 Y CA -0.312 57.728 58.100 -0.100 0.000 1.205 272 Y CB 1.271 39.545 38.460 -0.310 0.000 1.121 272 Y HN 0.107 nan 8.280 nan 0.000 0.507 273 T N 5.468 120.240 114.554 0.363 0.000 2.771 273 T HA 0.523 4.873 4.350 -0.001 0.000 0.281 273 T C -0.357 174.534 174.700 0.317 0.000 0.982 273 T CA -0.679 61.587 62.100 0.277 0.000 0.978 273 T CB 0.524 69.464 68.868 0.121 0.000 0.930 273 T HN 0.329 nan 8.240 nan 0.000 0.447 274 L N 3.892 125.303 121.223 0.314 0.000 2.322 274 L HA 0.481 4.820 4.340 -0.001 0.000 0.281 274 L C 1.235 178.262 176.870 0.261 0.000 1.014 274 L CA -0.955 54.049 54.840 0.274 0.000 0.815 274 L CB 1.661 43.962 42.059 0.404 0.000 1.247 274 L HN 0.745 nan 8.230 nan 0.000 0.421 275 T N -1.583 113.053 114.554 0.137 0.000 2.816 275 T HA 0.106 4.455 4.350 -0.001 0.000 0.282 275 T C 1.351 175.997 174.700 -0.090 0.000 0.993 275 T CA -0.056 62.083 62.100 0.066 0.000 0.994 275 T CB 1.337 70.203 68.868 -0.002 0.000 1.025 275 T HN 0.697 nan 8.240 nan 0.000 0.529 276 S N 0.734 116.267 115.700 -0.280 0.000 2.400 276 S HA -0.108 4.362 4.470 -0.001 0.000 0.232 276 S C 2.419 176.675 174.600 -0.573 0.000 1.025 276 S CA 0.784 58.504 58.200 -0.799 0.000 0.993 276 S CB -1.302 61.635 63.200 -0.438 0.000 0.808 276 S HN 1.079 nan 8.310 nan 0.000 0.478 277 A N 2.218 124.885 122.820 -0.255 0.000 1.978 277 A HA -0.145 4.174 4.320 -0.001 0.000 0.220 277 A C 1.871 179.373 177.584 -0.137 0.000 1.170 277 A CA 1.738 53.691 52.037 -0.140 0.000 0.636 277 A CB -0.664 18.306 19.000 -0.050 0.000 0.810 277 A HN 0.570 nan 8.150 nan 0.000 0.448 278 D N -2.095 118.227 120.400 -0.129 0.000 2.323 278 D HA 0.001 4.641 4.640 -0.001 0.000 0.209 278 D C 1.235 177.538 176.300 0.006 0.000 0.973 278 D CA 1.392 55.368 54.000 -0.040 0.000 0.874 278 D CB -0.050 40.765 40.800 0.025 0.000 0.930 278 D HN 0.854 nan 8.370 nan 0.000 0.521 279 Y N -1.039 119.224 120.300 -0.062 0.000 2.432 279 Y HA 0.319 4.869 4.550 -0.001 0.000 0.252 279 Y C 0.316 176.102 175.900 -0.191 0.000 1.097 279 Y CA -0.688 57.355 58.100 -0.094 0.000 1.250 279 Y CB 0.048 38.524 38.460 0.027 0.000 1.245 279 Y HN -0.213 nan 8.280 nan 0.000 0.522 280 V N 1.550 121.256 119.914 -0.346 0.000 2.472 280 V HA 0.434 4.554 4.120 -0.001 0.000 0.290 280 V C -0.967 174.996 176.094 -0.218 0.000 1.037 280 V CA -0.921 61.242 62.300 -0.228 0.000 0.908 280 V CB 0.753 32.462 31.823 -0.189 0.000 0.985 280 V HN 0.197 nan 8.190 nan 0.000 0.454 281 F N 5.455 125.413 119.950 0.013 0.000 2.509 281 F HA 0.358 4.884 4.527 -0.001 0.000 0.350 281 F C 1.255 177.004 175.800 -0.085 0.000 1.220 281 F CA -0.275 57.726 58.000 0.001 0.000 1.151 281 F CB 0.750 39.778 39.000 0.047 0.000 1.379 281 F HN 0.497 nan 8.300 nan 0.000 0.610 282 Q N 2.838 122.631 119.800 -0.013 0.000 3.223 282 Q HA -0.072 4.267 4.340 -0.001 0.000 0.299 282 Q C 1.422 177.321 176.000 -0.169 0.000 1.385 282 Q CA 0.114 55.738 55.803 -0.298 0.000 0.942 282 Q CB -0.020 28.313 28.738 -0.675 0.000 1.748 282 Q HN 0.661 nan 8.270 nan 0.000 0.523 283 E N 0.419 120.600 120.200 -0.033 0.000 2.273 283 E HA -0.123 4.226 4.350 -0.001 0.000 0.198 283 E C 0.346 176.944 176.600 -0.004 0.000 1.002 283 E CA 0.638 57.039 56.400 0.002 0.000 0.828 283 E CB 0.387 30.090 29.700 0.004 0.000 0.747 283 E HN 0.302 nan 8.360 nan 0.000 0.491 284 S N -2.886 112.766 115.700 -0.079 0.000 2.705 284 S HA 0.427 4.896 4.470 -0.001 0.000 0.280 284 S C -1.028 173.469 174.600 -0.172 0.000 1.174 284 S CA -0.761 57.432 58.200 -0.012 0.000 0.823 284 S CB 0.302 63.506 63.200 0.008 0.000 1.162 284 S HN 0.138 nan 8.310 nan 0.000 0.487 285 Y N 0.933 121.247 120.300 0.023 0.000 2.672 285 Y HA 0.320 4.870 4.550 -0.001 0.000 0.252 285 Y C 1.027 176.936 175.900 0.016 0.000 1.132 285 Y CA -0.127 57.984 58.100 0.018 0.000 1.228 285 Y CB 0.697 39.164 38.460 0.013 0.000 1.310 285 Y HN 0.645 nan 8.280 nan 0.000 0.549 286 S N -0.238 115.534 115.700 0.121 0.000 2.603 286 S HA 0.081 4.551 4.470 -0.001 0.000 0.268 286 S C 1.354 175.987 174.600 0.055 0.000 1.317 286 S CA 0.007 58.257 58.200 0.083 0.000 1.012 286 S CB 1.446 64.683 63.200 0.062 0.000 0.926 286 S HN 0.306 nan 8.310 nan 0.000 0.539 287 S N 0.913 116.642 115.700 0.047 0.000 2.595 287 S HA 0.033 4.503 4.470 -0.001 0.000 0.235 287 S C 0.792 175.408 174.600 0.027 0.000 0.974 287 S CA 0.327 58.548 58.200 0.035 0.000 0.942 287 S CB -0.513 62.706 63.200 0.031 0.000 0.766 287 S HN 0.804 nan 8.310 nan 0.000 0.536 288 K N 0.317 120.734 120.400 0.028 0.000 2.358 288 K HA 0.299 4.618 4.320 -0.001 0.000 0.200 288 K C -0.087 176.526 176.600 0.022 0.000 1.030 288 K CA 0.048 56.349 56.287 0.023 0.000 1.097 288 K CB 0.488 33.002 32.500 0.024 0.000 0.862 288 K HN 0.100 nan 8.250 nan 0.000 0.534 289 K N 0.991 121.404 120.400 0.021 0.000 2.385 289 K HA 0.435 4.754 4.320 -0.001 0.000 0.248 289 K C -0.703 175.904 176.600 0.012 0.000 0.955 289 K CA -0.636 55.661 56.287 0.017 0.000 0.816 289 K CB 2.258 34.768 32.500 0.017 0.000 1.250 289 K HN -0.069 nan 8.250 nan 0.000 0.434 290 L N 0.925 122.157 121.223 0.015 0.000 2.322 290 L HA 0.478 4.817 4.340 -0.001 0.000 0.279 290 L C -0.410 176.472 176.870 0.019 0.000 1.036 290 L CA -0.879 53.972 54.840 0.019 0.000 0.807 290 L CB 1.568 43.642 42.059 0.025 0.000 1.226 290 L HN 0.475 nan 8.230 nan 0.000 0.433 291 c N 0.905 119.517 118.600 0.021 0.000 2.455 291 c HA 0.604 5.173 4.570 -0.001 0.000 0.320 291 c C 0.631 174.772 174.090 0.084 0.000 1.226 291 c CA -0.662 55.687 56.329 0.034 0.000 1.569 291 c CB 1.662 44.158 42.510 -0.023 0.000 2.200 291 c HN 0.859 nan 8.230 nan 0.000 0.491 292 T N 1.867 116.511 114.554 0.150 0.000 2.899 292 T HA 0.674 5.024 4.350 -0.001 0.000 0.284 292 T C -0.414 174.439 174.700 0.256 0.000 1.004 292 T CA -0.533 61.689 62.100 0.204 0.000 1.043 292 T CB 0.570 69.586 68.868 0.246 0.000 1.013 292 T HN 0.512 nan 8.240 nan 0.000 0.518 293 L N 1.160 122.499 121.223 0.194 0.000 2.344 293 L HA 0.606 4.945 4.340 -0.001 0.000 0.272 293 L C 0.964 177.924 176.870 0.150 0.000 1.035 293 L CA -1.400 53.523 54.840 0.138 0.000 0.807 293 L CB 1.584 43.721 42.059 0.131 0.000 1.237 293 L HN 0.946 nan 8.230 nan 0.000 0.442 294 A N 3.786 126.623 122.820 0.029 0.000 2.734 294 A HA 0.507 4.826 4.320 -0.001 0.000 0.279 294 A C 0.093 177.883 177.584 0.344 0.000 1.386 294 A CA 0.018 52.178 52.037 0.205 0.000 0.987 294 A CB -0.698 18.217 19.000 -0.142 0.000 1.041 294 A HN 0.543 nan 8.150 nan 0.000 0.569 295 I N 0.060 120.761 120.570 0.217 0.000 2.499 295 I HA 0.398 4.567 4.170 -0.001 0.000 0.288 295 I C -0.680 175.469 176.117 0.054 0.000 1.048 295 I CA -0.430 60.992 61.300 0.203 0.000 1.062 295 I CB 1.827 39.884 38.000 0.096 0.000 1.238 295 I HN 0.291 nan 8.210 nan 0.000 0.426 296 H N 3.256 122.342 119.070 0.026 0.000 2.928 296 H HA 0.611 5.166 4.556 -0.001 0.000 0.371 296 H C -0.628 174.726 175.328 0.044 0.000 1.186 296 H CA -0.966 55.099 56.048 0.028 0.000 1.134 296 H CB 2.437 32.173 29.762 -0.043 0.000 1.824 296 H HN 0.671 nan 8.280 nan 0.000 0.554 297 A N 1.993 124.912 122.820 0.165 0.000 2.388 297 A HA 0.471 4.790 4.320 -0.001 0.000 0.257 297 A C -0.068 177.569 177.584 0.088 0.000 1.095 297 A CA -0.163 51.916 52.037 0.070 0.000 0.791 297 A CB 0.160 19.206 19.000 0.076 0.000 1.029 297 A HN 0.683 nan 8.150 nan 0.000 0.489 298 M N 2.905 122.517 119.600 0.021 0.000 2.265 298 M HA 0.235 4.715 4.480 -0.001 0.000 0.251 298 M C -2.035 174.258 176.300 -0.012 0.000 1.005 298 M CA -0.304 55.017 55.300 0.035 0.000 0.998 298 M CB 1.517 34.160 32.600 0.072 0.000 2.070 298 M HN 0.613 nan 8.290 nan 0.000 0.476 299 D N 6.742 127.141 120.400 -0.003 0.000 2.422 299 D HA 0.324 4.964 4.640 -0.001 0.000 0.227 299 D C -0.282 176.020 176.300 0.003 0.000 1.190 299 D CA 0.187 54.178 54.000 -0.015 0.000 0.905 299 D CB 0.787 41.582 40.800 -0.009 0.000 1.034 299 D HN 0.622 nan 8.370 nan 0.000 0.507 300 I N 4.822 125.394 120.570 0.003 0.000 2.352 300 I HA 0.137 4.307 4.170 -0.001 0.000 0.290 300 I C -1.796 174.332 176.117 0.018 0.000 1.036 300 I CA -1.629 59.684 61.300 0.021 0.000 1.336 300 I CB 0.989 39.009 38.000 0.033 0.000 1.407 300 I HN 0.010 nan 8.210 nan 0.000 0.497 301 P HA 0.336 nan 4.420 nan 0.000 0.276 301 P C -2.645 174.667 177.300 0.020 0.000 1.261 301 P CA -1.832 61.279 63.100 0.018 0.000 0.800 301 P CB -0.144 31.567 31.700 0.018 0.000 1.066 302 P HA 0.062 nan 4.420 nan 0.000 0.269 302 P C -1.521 175.789 177.300 0.016 0.000 1.217 302 P CA -0.552 62.557 63.100 0.015 0.000 0.783 302 P CB -0.885 30.822 31.700 0.011 0.000 0.898 303 P HA -0.022 nan 4.420 nan 0.000 0.235 303 P C 1.001 178.309 177.300 0.014 0.000 1.177 303 P CA 1.085 64.190 63.100 0.010 0.000 0.785 303 P CB -0.203 31.498 31.700 0.002 0.000 0.885 304 T N -0.777 113.790 114.554 0.022 0.000 2.708 304 T HA 0.023 4.373 4.350 -0.001 0.000 0.266 304 T C 1.302 176.026 174.700 0.039 0.000 1.037 304 T CA 1.589 63.709 62.100 0.032 0.000 1.146 304 T CB -0.711 68.185 68.868 0.046 0.000 0.865 304 T HN 0.228 nan 8.240 nan 0.000 0.435 305 G N 1.278 110.099 108.800 0.036 0.000 2.613 305 G HA2 0.543 4.503 3.960 -0.001 0.000 0.303 305 G HA3 0.543 4.503 3.960 -0.001 0.000 0.303 305 G C -2.827 172.088 174.900 0.025 0.000 1.312 305 G CA -1.593 43.527 45.100 0.034 0.000 1.036 305 G HN 0.055 nan 8.290 nan 0.000 0.513 306 P HA 0.276 nan 4.420 nan 0.000 0.266 306 P C -0.212 177.111 177.300 0.038 0.000 1.195 306 P CA 0.433 63.541 63.100 0.013 0.000 0.768 306 P CB 1.141 32.844 31.700 0.004 0.000 0.838 307 T N 1.600 116.172 114.554 0.030 0.000 2.886 307 T HA 0.408 4.757 4.350 -0.001 0.000 0.330 307 T C -1.666 173.078 174.700 0.073 0.000 1.488 307 T CA -0.622 61.539 62.100 0.102 0.000 1.054 307 T CB 0.175 69.109 68.868 0.109 0.000 1.348 307 T HN 0.091 nan 8.240 nan 0.000 0.489 308 W N 2.167 123.488 121.300 0.034 0.000 2.184 308 W HA 0.640 5.300 4.660 -0.001 0.000 0.338 308 W C 0.450 176.975 176.519 0.009 0.000 1.257 308 W CA -0.208 57.156 57.345 0.031 0.000 1.243 308 W CB 0.557 30.036 29.460 0.031 0.000 1.122 308 W HN 0.825 nan 8.180 nan 0.000 0.585 309 A N 3.388 126.345 122.820 0.228 0.000 2.343 309 A HA 0.750 5.069 4.320 -0.001 0.000 0.316 309 A C -1.330 176.304 177.584 0.083 0.000 1.104 309 A CA -0.827 51.290 52.037 0.134 0.000 0.768 309 A CB 0.572 19.643 19.000 0.118 0.000 1.213 309 A HN 0.643 nan 8.150 nan 0.000 0.456 310 L N 3.917 125.117 121.223 -0.039 0.000 2.287 310 L HA 0.508 4.847 4.340 -0.001 0.000 0.280 310 L C 0.939 177.816 176.870 0.012 0.000 1.055 310 L CA -0.344 54.394 54.840 -0.171 0.000 0.863 310 L CB 0.871 42.536 42.059 -0.657 0.000 1.245 310 L HN 0.886 nan 8.230 nan 0.000 0.432 311 G N 0.959 109.823 108.800 0.107 0.000 2.782 311 G HA2 0.464 4.424 3.960 -0.001 0.000 0.201 311 G HA3 0.464 4.424 3.960 -0.001 0.000 0.201 311 G C 1.006 176.023 174.900 0.195 0.000 1.374 311 G CA 0.262 45.444 45.100 0.137 0.000 1.039 311 G HN 0.536 nan 8.290 nan 0.000 0.576 312 A N -1.014 121.939 122.820 0.222 0.000 1.917 312 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 312 A C 2.436 180.165 177.584 0.241 0.000 1.182 312 A CA 2.912 55.127 52.037 0.296 0.000 0.633 312 A CB -1.338 17.826 19.000 0.273 0.000 0.819 312 A HN 0.552 nan 8.150 nan 0.000 0.448 313 T N -1.040 113.659 114.554 0.242 0.000 2.665 313 T HA -0.194 4.156 4.350 -0.001 0.000 0.268 313 T C 1.625 176.433 174.700 0.180 0.000 1.035 313 T CA 1.730 63.963 62.100 0.222 0.000 1.151 313 T CB -0.411 68.624 68.868 0.277 0.000 0.862 313 T HN 0.479 nan 8.240 nan 0.000 0.438 314 F N 1.199 121.175 119.950 0.043 0.000 2.113 314 F HA 0.083 4.610 4.527 -0.001 0.000 0.297 314 F C 2.009 177.825 175.800 0.027 0.000 1.103 314 F CA 0.815 58.809 58.000 -0.011 0.000 1.248 314 F CB -0.329 38.574 39.000 -0.162 0.000 0.999 314 F HN 0.058 nan 8.300 nan 0.000 0.475 315 I N -0.084 120.576 120.570 0.151 0.000 2.361 315 I HA -0.274 3.895 4.170 -0.001 0.000 0.251 315 I C 2.437 178.523 176.117 -0.051 0.000 1.133 315 I CA 1.055 62.369 61.300 0.024 0.000 1.413 315 I CB -0.489 37.422 38.000 -0.148 0.000 1.073 315 I HN 0.053 nan 8.210 nan 0.000 0.424 316 R N 0.669 121.158 120.500 -0.017 0.000 2.105 316 R HA -0.219 4.121 4.340 -0.001 0.000 0.239 316 R C 2.286 178.516 176.300 -0.115 0.000 1.135 316 R CA 1.392 57.468 56.100 -0.041 0.000 0.967 316 R CB -0.229 30.085 30.300 0.022 0.000 0.861 316 R HN 0.141 nan 8.270 nan 0.000 0.442 317 K N 0.037 120.282 120.400 -0.259 0.000 2.076 317 K HA -0.006 4.313 4.320 -0.001 0.000 0.204 317 K C -0.190 175.936 176.600 -0.790 0.000 1.051 317 K CA 1.129 57.073 56.287 -0.571 0.000 0.949 317 K CB 0.260 32.296 32.500 -0.773 0.000 0.726 317 K HN -0.071 nan 8.250 nan 0.000 0.443 318 F N 0.854 120.664 119.950 -0.234 0.000 2.382 318 F HA 0.223 4.749 4.527 -0.001 0.000 0.361 318 F C -0.614 175.259 175.800 0.121 0.000 1.109 318 F CA -1.416 56.527 58.000 -0.096 0.000 1.031 318 F CB 0.665 39.431 39.000 -0.389 0.000 1.234 318 F HN -0.119 nan 8.300 nan 0.000 0.445 319 Y N 2.964 123.412 120.300 0.246 0.000 2.895 319 Y HA 0.072 4.622 4.550 -0.000 0.000 0.334 319 Y C 0.221 176.289 175.900 0.279 0.000 1.261 319 Y CA 0.489 58.745 58.100 0.260 0.000 1.560 319 Y CB 0.308 38.924 38.460 0.261 0.000 1.253 319 Y HN 0.516 nan 8.280 nan 0.000 0.582 320 T N 7.278 121.790 114.554 -0.070 0.000 2.812 320 T HA 0.237 4.586 4.350 -0.001 0.000 0.282 320 T C -1.065 173.377 174.700 -0.430 0.000 0.990 320 T CA -0.870 61.099 62.100 -0.219 0.000 0.960 320 T CB 1.091 69.772 68.868 -0.311 0.000 0.948 320 T HN 0.633 nan 8.240 nan 0.000 0.438 321 E N 2.764 122.584 120.200 -0.635 0.000 2.145 321 E HA 0.419 4.768 4.350 -0.001 0.000 0.270 321 E C -1.267 174.755 176.600 -0.964 0.000 0.906 321 E CA -0.727 55.266 56.400 -0.680 0.000 0.761 321 E CB 0.662 29.862 29.700 -0.834 0.000 1.116 321 E HN 0.438 nan 8.360 nan 0.000 0.408 322 F N 3.324 122.738 119.950 -0.893 0.000 2.371 322 F HA 0.189 4.715 4.527 -0.001 0.000 0.363 322 F C 0.378 175.674 175.800 -0.840 0.000 1.122 322 F CA -0.709 56.531 58.000 -1.267 0.000 1.129 322 F CB 0.905 38.494 39.000 -2.353 0.000 1.173 322 F HN 0.338 nan 8.300 nan 0.000 0.489 323 D N 3.706 124.001 120.400 -0.175 0.000 2.473 323 D HA 0.192 4.831 4.640 -0.001 0.000 0.226 323 D C 1.130 177.571 176.300 0.236 0.000 1.089 323 D CA -0.214 53.775 54.000 -0.019 0.000 0.883 323 D CB 0.644 41.373 40.800 -0.118 0.000 1.029 323 D HN 0.352 nan 8.370 nan 0.000 0.517 324 R N 2.572 123.246 120.500 0.290 0.000 2.115 324 R HA -0.055 4.284 4.340 -0.001 0.000 0.226 324 R C 1.716 178.133 176.300 0.196 0.000 1.100 324 R CA 0.482 56.779 56.100 0.328 0.000 0.980 324 R CB -0.023 30.531 30.300 0.424 0.000 0.875 324 R HN 0.322 nan 8.270 nan 0.000 0.445 325 R N 1.378 121.959 120.500 0.135 0.000 2.083 325 R HA -0.097 4.242 4.340 -0.001 0.000 0.237 325 R C 0.871 177.192 176.300 0.035 0.000 1.137 325 R CA 2.117 58.258 56.100 0.068 0.000 0.951 325 R CB -0.424 29.894 30.300 0.031 0.000 0.851 325 R HN 0.268 nan 8.270 nan 0.000 0.434 326 N N -0.125 118.581 118.700 0.010 0.000 2.205 326 N HA 0.105 4.844 4.740 -0.001 0.000 0.201 326 N C -0.786 174.726 175.510 0.003 0.000 1.128 326 N CA 0.008 53.039 53.050 -0.031 0.000 0.867 326 N CB 0.445 38.857 38.487 -0.124 0.000 0.996 326 N HN 0.150 nan 8.380 nan 0.000 0.503 327 N N 1.804 120.548 118.700 0.074 0.000 2.667 327 N HA -0.184 4.555 4.740 -0.001 0.000 0.263 327 N C -0.949 174.615 175.510 0.090 0.000 1.038 327 N CA 0.991 54.094 53.050 0.089 0.000 0.749 327 N CB -0.749 37.740 38.487 0.004 0.000 0.892 327 N HN 0.592 nan 8.380 nan 0.000 0.546 328 R N -1.150 119.442 120.500 0.153 0.000 2.764 328 R HA 0.752 5.092 4.340 -0.001 0.000 0.270 328 R C -1.014 175.352 176.300 0.109 0.000 1.014 328 R CA -0.911 55.249 56.100 0.101 0.000 0.904 328 R CB 1.312 31.604 30.300 -0.014 0.000 1.236 328 R HN 0.039 nan 8.270 nan 0.000 0.466 329 I N 0.836 121.384 120.570 -0.037 0.000 2.436 329 I HA 0.457 4.627 4.170 -0.001 0.000 0.289 329 I C -0.058 175.730 176.117 -0.548 0.000 1.010 329 I CA -0.970 60.083 61.300 -0.412 0.000 1.098 329 I CB 2.340 40.000 38.000 -0.567 0.000 1.266 329 I HN 0.866 nan 8.210 nan 0.000 0.434 330 G N 5.555 113.916 108.800 -0.731 0.000 2.379 330 G HA2 0.711 4.670 3.960 -0.001 0.000 0.327 330 G HA3 0.711 4.670 3.960 -0.001 0.000 0.327 330 G C -1.205 173.221 174.900 -0.790 0.000 1.145 330 G CA -0.270 44.258 45.100 -0.953 0.000 0.905 330 G HN 0.379 nan 8.290 nan 0.000 0.466 331 F N 0.752 120.656 119.950 -0.077 0.000 2.546 331 F HA 0.737 5.263 4.527 -0.001 0.000 0.320 331 F C 0.468 176.359 175.800 0.151 0.000 1.076 331 F CA -0.679 57.366 58.000 0.075 0.000 0.928 331 F CB 2.828 41.722 39.000 -0.177 0.000 1.189 331 F HN 0.681 nan 8.300 nan 0.000 0.465 332 A N 2.733 125.742 122.820 0.316 0.000 2.572 332 A HA 0.586 4.905 4.320 -0.001 0.000 0.295 332 A C -1.539 176.241 177.584 0.327 0.000 1.072 332 A CA -0.746 51.323 52.037 0.053 0.000 0.691 332 A CB 1.570 20.119 19.000 -0.751 0.000 1.291 332 A HN 0.809 nan 8.150 nan 0.000 0.404 333 L N 1.707 123.100 121.223 0.283 0.000 2.455 333 L HA 0.395 4.734 4.340 -0.001 0.000 0.272 333 L C 0.975 177.920 176.870 0.124 0.000 1.174 333 L CA 1.648 56.589 54.840 0.169 0.000 0.869 333 L CB 0.645 42.758 42.059 0.090 0.000 1.130 333 L HN 1.922 nan 8.230 nan 0.000 0.474 334 A N 4.236 127.097 122.820 0.069 0.000 5.459 334 A HA -0.210 4.110 4.320 -0.001 0.000 0.243 334 A C -0.095 177.673 177.584 0.306 0.000 2.340 334 A CA 0.706 52.818 52.037 0.124 0.000 0.709 334 A CB -0.610 18.416 19.000 0.044 0.000 0.950 334 A HN 0.960 nan 8.150 nan 0.000 0.327 335 R N 0.000 120.644 120.500 0.240 0.000 2.786 335 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 335 R CA 0.000 56.187 56.100 0.145 0.000 0.921 335 R CB 0.000 30.314 30.300 0.024 0.000 0.687 335 R HN 0.000 nan 8.270 nan 0.000 0.535