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 1yk1_1_B DATA FIRST_RESID 2 DATA SEQUENCE ALPPQKIEVL VLLPQDDSYL FSLTRVRPAI EYALRSVEGX XXXXXLLPPG DATA SEQUENCE TRFQVAYEDS DcGNRALFSL VDRVAAARGA KPDLILGPVc EYAAAPVARL DATA SEQUENCE ASHWDLPMLS AGALAAGFQH KDSEYSHLTR VAPAYAKMGE MMLALFRHHH DATA SEQUENCE WSRAALVYSD DKLERNcYFT LEGVHEVFQE EGLHTSIYSF DETKDLDLED DATA SEQUENCE IVRNIQASER VVIMcASSDT IRSIMLVAHR HGMTSGDYAF FNIELFNSSS DATA SEQUENCE YGDGSWKRGD KHDFEAKQAY SSLQTVTLLR TVKPEFEKFS MEVKSSVEKQ DATA SEQUENCE GLNMEDYVNM FVEGFHDAIL LYVLALHEVL RAGYSKKDGG KIIQQTWNRT DATA SEQUENCE FEGIAGQVSI DANGDRYGDF SVIAMTDVEA GTQEVIGDYF GKEGRFEMRP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.574 177.584 -0.016 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.012 0.000 0.836 2 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 3 L N 2.522 123.736 121.223 -0.015 0.000 2.331 3 L HA 0.545 4.889 4.340 0.006 0.000 0.275 3 L C -2.169 174.692 176.870 -0.015 0.000 1.022 3 L CA -2.056 52.773 54.840 -0.019 0.000 0.812 3 L CB 1.615 43.661 42.059 -0.022 0.000 1.257 3 L HN 0.244 nan 8.230 nan 0.000 0.435 4 P HA 0.344 nan 4.420 nan 0.000 0.281 4 P C -2.734 174.553 177.300 -0.020 0.000 1.249 4 P CA -1.911 61.177 63.100 -0.019 0.000 0.810 4 P CB 0.474 32.161 31.700 -0.022 0.000 1.008 5 P HA 0.124 nan 4.420 nan 0.000 0.262 5 P C -0.191 177.086 177.300 -0.038 0.000 1.182 5 P CA 0.474 63.562 63.100 -0.020 0.000 0.761 5 P CB 0.261 31.952 31.700 -0.014 0.000 0.795 6 Q N 2.631 122.398 119.800 -0.055 0.000 2.205 6 Q HA 0.410 4.754 4.340 0.006 0.000 0.249 6 Q C -0.344 175.580 176.000 -0.127 0.000 0.948 6 Q CA -0.142 55.608 55.803 -0.089 0.000 0.895 6 Q CB 1.067 29.740 28.738 -0.108 0.000 1.249 6 Q HN 0.141 nan 8.270 nan 0.000 0.458 7 K N 3.029 123.345 120.400 -0.139 0.000 2.701 7 K HA 0.307 4.630 4.320 0.006 0.000 0.212 7 K C -1.127 175.358 176.600 -0.190 0.000 1.035 7 K CA -0.522 55.673 56.287 -0.154 0.000 1.048 7 K CB 0.716 33.165 32.500 -0.085 0.000 1.234 7 K HN 0.506 nan 8.250 nan 0.000 0.540 8 I N 1.751 122.108 120.570 -0.355 0.000 2.471 8 I HA -0.002 4.172 4.170 0.006 0.000 0.286 8 I C 0.755 176.780 176.117 -0.152 0.000 1.079 8 I CA -0.052 61.072 61.300 -0.294 0.000 1.398 8 I CB 0.512 38.204 38.000 -0.514 0.000 1.403 8 I HN 0.335 nan 8.210 nan 0.000 0.530 9 E N 6.166 126.313 120.200 -0.089 0.000 2.014 9 E HA 0.411 4.765 4.350 0.006 0.000 0.275 9 E C -1.305 175.257 176.600 -0.064 0.000 0.997 9 E CA -0.344 56.020 56.400 -0.059 0.000 0.804 9 E CB 0.554 30.220 29.700 -0.057 0.000 1.090 9 E HN 0.373 nan 8.360 nan 0.000 0.401 10 V N 5.695 125.579 119.914 -0.050 0.000 2.427 10 V HA 0.275 4.398 4.120 0.006 0.000 0.286 10 V C -0.052 175.959 176.094 -0.138 0.000 1.034 10 V CA -0.870 61.373 62.300 -0.094 0.000 0.893 10 V CB 1.507 33.289 31.823 -0.068 0.000 0.982 10 V HN 0.685 nan 8.190 nan 0.000 0.452 11 L N 5.902 127.043 121.223 -0.137 0.000 2.301 11 L HA 0.499 4.842 4.340 0.006 0.000 0.278 11 L C -0.754 176.012 176.870 -0.174 0.000 1.022 11 L CA -0.365 54.394 54.840 -0.134 0.000 0.854 11 L CB 1.484 43.503 42.059 -0.066 0.000 1.226 11 L HN 0.463 nan 8.230 nan 0.000 0.429 12 V N 6.492 126.246 119.914 -0.266 0.000 2.432 12 V HA 0.258 4.381 4.120 0.006 0.000 0.271 12 V C 0.330 176.319 176.094 -0.176 0.000 1.046 12 V CA -0.217 61.910 62.300 -0.289 0.000 0.945 12 V CB 1.512 33.061 31.823 -0.456 0.000 0.992 12 V HN 0.568 nan 8.190 nan 0.000 0.471 13 L N 7.481 128.613 121.223 -0.151 0.000 2.337 13 L HA 0.587 4.931 4.340 0.006 0.000 0.269 13 L C -0.527 176.286 176.870 -0.096 0.000 1.018 13 L CA 0.101 54.885 54.840 -0.094 0.000 0.876 13 L CB 0.710 42.726 42.059 -0.071 0.000 1.236 13 L HN 0.484 nan 8.230 nan 0.000 0.436 14 L N 3.210 124.395 121.223 -0.063 0.000 2.322 14 L HA 0.672 5.015 4.340 0.006 0.000 0.252 14 L C -2.563 174.288 176.870 -0.032 0.000 1.055 14 L CA -2.202 52.624 54.840 -0.022 0.000 0.849 14 L CB 2.734 44.789 42.059 -0.007 0.000 1.446 14 L HN 0.212 nan 8.230 nan 0.000 0.416 15 P HA 0.131 nan 4.420 nan 0.000 0.279 15 P C -0.471 176.788 177.300 -0.068 0.000 1.239 15 P CA -0.291 62.708 63.100 -0.169 0.000 0.789 15 P CB 1.056 32.441 31.700 -0.525 0.000 0.933 16 Q N 1.921 121.700 119.800 -0.035 0.000 2.187 16 Q HA -0.090 4.253 4.340 0.006 0.000 0.199 16 Q C 0.310 176.323 176.000 0.022 0.000 0.957 16 Q CA 1.175 56.979 55.803 0.002 0.000 0.857 16 Q CB -0.582 28.163 28.738 0.011 0.000 0.929 16 Q HN 0.392 nan 8.270 nan 0.000 0.453 17 D N 0.337 120.769 120.400 0.054 0.000 2.371 17 D HA -0.027 4.616 4.640 0.006 0.000 0.256 17 D C -0.645 175.740 176.300 0.141 0.000 1.193 17 D CA 0.086 54.156 54.000 0.116 0.000 0.881 17 D CB 0.936 41.867 40.800 0.219 0.000 1.143 17 D HN 0.123 nan 8.370 nan 0.000 0.473 18 D N 1.640 122.077 120.400 0.063 0.000 2.336 18 D HA -0.008 4.635 4.640 0.006 0.000 0.229 18 D C 1.397 177.689 176.300 -0.013 0.000 1.061 18 D CA 0.226 54.243 54.000 0.028 0.000 0.875 18 D CB 0.279 41.084 40.800 0.008 0.000 0.904 18 D HN 0.212 nan 8.370 nan 0.000 0.525 19 S N -0.224 115.449 115.700 -0.045 0.000 2.474 19 S HA -0.075 4.399 4.470 0.006 0.000 0.235 19 S C 0.233 174.611 174.600 -0.371 0.000 0.997 19 S CA 0.392 58.465 58.200 -0.212 0.000 0.949 19 S CB -0.133 62.878 63.200 -0.315 0.000 0.766 19 S HN 0.326 nan 8.310 nan 0.000 0.517 20 Y N 0.789 120.920 120.300 -0.283 0.000 2.304 20 Y HA 0.307 4.860 4.550 0.006 0.000 0.328 20 Y C 1.123 176.723 175.900 -0.499 0.000 1.123 20 Y CA -0.692 57.066 58.100 -0.569 0.000 1.218 20 Y CB 0.356 38.175 38.460 -1.069 0.000 1.207 20 Y HN -0.066 nan 8.280 nan 0.000 0.495 21 L N 2.907 123.965 121.223 -0.274 0.000 2.549 21 L HA -0.168 4.175 4.340 0.006 0.000 0.230 21 L C 0.500 177.395 176.870 0.042 0.000 1.162 21 L CA 1.100 55.946 54.840 0.009 0.000 0.834 21 L CB -0.411 41.822 42.059 0.289 0.000 0.947 21 L HN 0.714 nan 8.230 nan 0.000 0.452 22 F N -3.220 116.681 119.950 -0.082 0.000 2.805 22 F HA 0.379 4.909 4.527 0.006 0.000 0.317 22 F C 0.841 176.625 175.800 -0.025 0.000 1.146 22 F CA -1.075 56.863 58.000 -0.103 0.000 1.265 22 F CB -0.926 37.773 39.000 -0.502 0.000 0.992 22 F HN -0.178 nan 8.300 nan 0.000 0.511 23 S N 0.907 116.586 115.700 -0.035 0.000 2.569 23 S HA 0.135 4.608 4.470 0.006 0.000 0.274 23 S C 1.416 176.045 174.600 0.048 0.000 1.353 23 S CA -0.439 57.760 58.200 -0.003 0.000 1.023 23 S CB 0.657 63.856 63.200 -0.001 0.000 0.876 23 S HN 0.553 nan 8.310 nan 0.000 0.540 24 L N 2.833 124.074 121.223 0.030 0.000 1.990 24 L HA -0.136 4.207 4.340 0.006 0.000 0.213 24 L C 2.865 179.736 176.870 0.001 0.000 1.072 24 L CA 1.971 56.834 54.840 0.038 0.000 0.755 24 L CB -1.228 40.856 42.059 0.042 0.000 0.889 24 L HN 0.752 nan 8.230 nan 0.000 0.432 25 T N -0.735 113.808 114.554 -0.018 0.000 2.803 25 T HA -0.187 4.166 4.350 0.006 0.000 0.269 25 T C 1.915 176.610 174.700 -0.009 0.000 1.052 25 T CA 1.299 63.377 62.100 -0.037 0.000 1.136 25 T CB -0.189 68.662 68.868 -0.028 0.000 0.864 25 T HN 0.333 nan 8.240 nan 0.000 0.467 26 R N 0.071 120.587 120.500 0.027 0.000 2.246 26 R HA 0.157 4.500 4.340 0.006 0.000 0.199 26 R C 1.945 178.305 176.300 0.101 0.000 0.984 26 R CA 0.404 56.537 56.100 0.055 0.000 1.015 26 R CB 0.120 30.465 30.300 0.075 0.000 0.930 26 R HN 0.265 nan 8.270 nan 0.000 0.475 27 V N -0.078 119.906 119.914 0.117 0.000 3.085 27 V HA 0.027 4.150 4.120 0.006 0.000 0.245 27 V C 2.162 178.351 176.094 0.158 0.000 1.114 27 V CA 0.410 62.819 62.300 0.181 0.000 1.108 27 V CB -0.185 31.743 31.823 0.175 0.000 0.798 27 V HN 0.159 nan 8.190 nan 0.000 0.471 28 R N 1.165 121.719 120.500 0.089 0.000 2.112 28 R HA -0.215 4.129 4.340 0.006 0.000 0.242 28 R C -0.243 176.118 176.300 0.103 0.000 1.137 28 R CA 2.518 58.660 56.100 0.069 0.000 0.944 28 R CB -1.342 28.794 30.300 -0.273 0.000 0.857 28 R HN 0.387 nan 8.270 nan 0.000 0.435 29 P HA -0.172 nan 4.420 nan 0.000 0.215 29 P C 0.921 178.351 177.300 0.215 0.000 1.157 29 P CA 2.223 65.376 63.100 0.087 0.000 0.874 29 P CB -0.162 31.540 31.700 0.003 0.000 0.790 30 A N -0.674 122.307 122.820 0.268 0.000 1.892 30 A HA -0.237 4.086 4.320 0.006 0.000 0.218 30 A C 2.275 180.146 177.584 0.478 0.000 1.188 30 A CA 1.814 54.192 52.037 0.569 0.000 0.631 30 A CB -1.722 17.654 19.000 0.626 0.000 0.822 30 A HN 0.107 nan 8.150 nan 0.000 0.447 31 I N -0.654 120.100 120.570 0.307 0.000 2.127 31 I HA -0.289 3.884 4.170 0.006 0.000 0.241 31 I C 2.614 178.815 176.117 0.141 0.000 1.075 31 I CA 1.924 63.335 61.300 0.185 0.000 1.334 31 I CB -0.585 37.515 38.000 0.168 0.000 1.040 31 I HN 0.477 nan 8.210 nan 0.000 0.405 32 E N -0.029 120.283 120.200 0.186 0.000 2.058 32 E HA -0.297 4.056 4.350 0.006 0.000 0.194 32 E C 2.081 178.774 176.600 0.154 0.000 0.997 32 E CA 1.749 58.233 56.400 0.139 0.000 0.801 32 E CB -0.359 29.420 29.700 0.131 0.000 0.746 32 E HN 0.486 nan 8.360 nan 0.000 0.450 33 Y N 1.333 121.718 120.300 0.142 0.000 2.040 33 Y HA -0.348 4.205 4.550 0.006 0.000 0.275 33 Y C 2.381 178.346 175.900 0.108 0.000 1.171 33 Y CA 1.956 60.172 58.100 0.195 0.000 1.123 33 Y CB -0.401 38.314 38.460 0.424 0.000 0.963 33 Y HN 0.027 nan 8.280 nan 0.000 0.493 34 A N -0.271 122.736 122.820 0.312 0.000 2.032 34 A HA -0.207 4.116 4.320 0.006 0.000 0.221 34 A C 2.051 179.541 177.584 -0.157 0.000 1.165 34 A CA 1.834 53.787 52.037 -0.141 0.000 0.645 34 A CB -1.024 17.515 19.000 -0.769 0.000 0.807 34 A HN 0.530 nan 8.150 nan 0.000 0.453 35 L N -0.435 120.704 121.223 -0.140 0.000 2.027 35 L HA -0.104 4.239 4.340 0.006 0.000 0.206 35 L C 2.579 179.371 176.870 -0.129 0.000 1.074 35 L CA 1.795 56.502 54.840 -0.222 0.000 0.745 35 L CB -0.784 41.163 42.059 -0.186 0.000 0.898 35 L HN 0.380 nan 8.230 nan 0.000 0.433 36 R N -0.583 119.859 120.500 -0.096 0.000 2.096 36 R HA -0.192 4.151 4.340 0.006 0.000 0.229 36 R C 2.333 178.577 176.300 -0.093 0.000 1.134 36 R CA 1.987 58.032 56.100 -0.093 0.000 0.917 36 R CB -1.156 29.054 30.300 -0.150 0.000 0.832 36 R HN 0.517 nan 8.270 nan 0.000 0.430 37 S N 0.564 116.183 115.700 -0.135 0.000 2.413 37 S HA -0.187 4.286 4.470 0.006 0.000 0.237 37 S C 2.087 176.666 174.600 -0.034 0.000 1.044 37 S CA 1.728 59.885 58.200 -0.072 0.000 1.024 37 S CB -0.664 62.524 63.200 -0.019 0.000 0.829 37 S HN 0.231 nan 8.310 nan 0.000 0.475 38 V N 1.574 121.456 119.914 -0.055 0.000 2.878 38 V HA 0.124 4.248 4.120 0.006 0.000 0.250 38 V C 1.476 177.585 176.094 0.026 0.000 1.075 38 V CA 1.031 63.312 62.300 -0.031 0.000 1.096 38 V CB -0.416 31.351 31.823 -0.093 0.000 0.724 38 V HN 0.540 nan 8.190 nan 0.000 0.467 39 E N 0.521 120.737 120.200 0.026 0.000 2.303 39 E HA 0.403 4.757 4.350 0.006 0.000 0.211 39 E C 0.368 176.992 176.600 0.041 0.000 1.223 39 E CA 0.357 56.802 56.400 0.075 0.000 1.344 39 E CB -0.031 29.721 29.700 0.088 0.000 1.299 39 E HN 0.660 nan 8.360 nan 0.000 0.441 48 L N 0.861 122.151 121.223 0.110 0.000 2.334 48 L HA 0.506 4.850 4.340 0.006 0.000 0.270 48 L C -2.185 174.732 176.870 0.078 0.000 1.018 48 L CA -1.792 53.117 54.840 0.114 0.000 0.811 48 L CB 0.968 43.094 42.059 0.111 0.000 1.271 48 L HN -0.140 nan 8.230 nan 0.000 0.443 49 P HA 0.046 nan 4.420 nan 0.000 0.265 49 P C -2.430 174.886 177.300 0.028 0.000 1.193 49 P CA -0.649 62.468 63.100 0.029 0.000 0.765 49 P CB -0.186 31.518 31.700 0.006 0.000 0.823 50 P HA -0.020 nan 4.420 nan 0.000 0.263 50 P C 0.791 178.102 177.300 0.018 0.000 1.195 50 P CA 0.899 64.014 63.100 0.024 0.000 0.762 50 P CB 0.396 32.108 31.700 0.020 0.000 0.799 51 G N 2.098 110.912 108.800 0.022 0.000 2.213 51 G HA2 -0.190 3.774 3.960 0.006 0.000 0.226 51 G HA3 -0.190 3.774 3.960 0.006 0.000 0.226 51 G C 0.315 175.222 174.900 0.012 0.000 0.992 51 G CA -0.089 45.021 45.100 0.015 0.000 0.632 51 G HN 0.614 nan 8.290 nan 0.000 0.511 52 T N 2.870 117.432 114.554 0.013 0.000 2.934 52 T HA 0.489 4.842 4.350 0.006 0.000 0.306 52 T C 0.332 175.040 174.700 0.014 0.000 1.042 52 T CA 0.366 62.459 62.100 -0.012 0.000 1.145 52 T CB 0.713 69.576 68.868 -0.009 0.000 0.982 52 T HN 0.336 nan 8.240 nan 0.000 0.544 53 R N 1.750 122.225 120.500 -0.042 0.000 2.621 53 R HA 0.393 4.736 4.340 0.006 0.000 0.284 53 R C -1.350 174.914 176.300 -0.059 0.000 0.998 53 R CA -0.673 55.442 56.100 0.024 0.000 0.895 53 R CB 1.373 31.689 30.300 0.028 0.000 1.195 53 R HN 0.500 nan 8.270 nan 0.000 0.450 54 F N 1.632 121.601 119.950 0.031 0.000 2.408 54 F HA 0.341 4.872 4.527 0.006 0.000 0.344 54 F C 0.794 176.603 175.800 0.014 0.000 1.112 54 F CA -0.174 57.842 58.000 0.027 0.000 1.096 54 F CB 1.455 40.475 39.000 0.034 0.000 1.129 54 F HN 0.093 nan 8.300 nan 0.000 0.486 55 Q N 3.397 123.273 119.800 0.128 0.000 2.425 55 Q HA 0.444 4.788 4.340 0.006 0.000 0.254 55 Q C -1.152 174.877 176.000 0.048 0.000 1.032 55 Q CA -0.672 55.175 55.803 0.074 0.000 0.798 55 Q CB 2.199 30.949 28.738 0.021 0.000 1.210 55 Q HN 0.369 nan 8.270 nan 0.000 0.491 56 V N 1.615 121.554 119.914 0.042 0.000 2.439 56 V HA 0.589 4.712 4.120 0.006 0.000 0.282 56 V C -0.055 175.944 176.094 -0.158 0.000 1.039 56 V CA -0.632 61.599 62.300 -0.116 0.000 0.913 56 V CB 1.399 33.106 31.823 -0.192 0.000 0.983 56 V HN 0.760 nan 8.190 nan 0.000 0.460 57 A N 5.055 127.722 122.820 -0.255 0.000 2.277 57 A HA 0.715 5.039 4.320 0.006 0.000 0.318 57 A C -1.040 176.389 177.584 -0.258 0.000 1.339 57 A CA -0.406 51.543 52.037 -0.147 0.000 0.875 57 A CB 0.091 19.045 19.000 -0.077 0.000 1.158 57 A HN 0.723 nan 8.150 nan 0.000 0.514 58 Y N 1.264 121.551 120.300 -0.022 0.000 2.383 58 Y HA 0.493 5.047 4.550 0.006 0.000 0.344 58 Y C 0.565 176.449 175.900 -0.027 0.000 0.986 58 Y CA -0.004 58.074 58.100 -0.036 0.000 1.175 58 Y CB 1.064 39.504 38.460 -0.033 0.000 1.152 58 Y HN 0.757 nan 8.280 nan 0.000 0.511 59 E N 1.790 122.025 120.200 0.058 0.000 2.248 59 E HA 0.186 4.540 4.350 0.006 0.000 0.267 59 E C -1.585 175.028 176.600 0.022 0.000 0.877 59 E CA -0.884 55.539 56.400 0.039 0.000 0.759 59 E CB 1.073 30.782 29.700 0.016 0.000 1.182 59 E HN 0.483 nan 8.360 nan 0.000 0.418 60 D N 2.069 122.483 120.400 0.024 0.000 2.382 60 D HA -0.019 4.624 4.640 0.006 0.000 0.259 60 D C 0.750 177.042 176.300 -0.012 0.000 1.224 60 D CA 0.551 54.553 54.000 0.004 0.000 0.894 60 D CB 0.847 41.654 40.800 0.011 0.000 1.127 60 D HN 0.389 nan 8.370 nan 0.000 0.487 61 S N 3.123 118.800 115.700 -0.039 0.000 2.414 61 S HA -0.137 4.337 4.470 0.006 0.000 0.227 61 S C 1.137 175.696 174.600 -0.068 0.000 1.022 61 S CA 0.845 59.011 58.200 -0.056 0.000 0.958 61 S CB -0.156 63.003 63.200 -0.068 0.000 0.797 61 S HN 0.667 nan 8.310 nan 0.000 0.493 62 D N -0.858 119.493 120.400 -0.081 0.000 3.079 62 D HA -0.250 4.394 4.640 0.006 0.000 0.214 62 D C 0.477 176.723 176.300 -0.090 0.000 1.145 62 D CA 0.804 54.760 54.000 -0.073 0.000 0.958 62 D CB -2.311 38.475 40.800 -0.025 0.000 1.117 62 D HN 0.830 nan 8.370 nan 0.000 0.416 63 c N -2.250 116.274 118.600 -0.126 0.000 4.233 63 c HA -0.016 4.557 4.570 0.006 0.000 0.292 63 c C 1.173 175.265 174.090 0.002 0.000 1.469 63 c CA 1.733 58.017 56.329 -0.076 0.000 2.013 63 c CB -1.798 40.632 42.510 -0.134 0.000 1.282 63 c HN 0.986 nan 8.230 nan 0.000 0.796 64 G N -1.035 107.743 108.800 -0.036 0.000 2.871 64 G HA2 0.414 4.377 3.960 0.006 0.000 0.282 64 G HA3 0.414 4.377 3.960 0.006 0.000 0.282 64 G C 0.411 175.223 174.900 -0.145 0.000 1.212 64 G CA 0.479 45.551 45.100 -0.046 0.000 0.812 64 G HN 0.172 nan 8.290 nan 0.000 0.547 65 N N -0.219 118.332 118.700 -0.248 0.000 2.272 65 N HA -0.116 4.627 4.740 0.006 0.000 0.185 65 N C 2.052 177.075 175.510 -0.811 0.000 1.014 65 N CA 0.757 53.461 53.050 -0.577 0.000 0.870 65 N CB -0.207 37.825 38.487 -0.759 0.000 0.975 65 N HN 0.359 nan 8.380 nan 0.000 0.433 66 R N 1.550 121.805 120.500 -0.408 0.000 2.119 66 R HA -0.090 4.253 4.340 0.006 0.000 0.246 66 R C 1.971 178.192 176.300 -0.132 0.000 1.146 66 R CA 1.728 57.722 56.100 -0.176 0.000 0.962 66 R CB -0.953 29.331 30.300 -0.027 0.000 0.863 66 R HN 0.235 nan 8.270 nan 0.000 0.442 67 A N 0.158 122.893 122.820 -0.140 0.000 1.940 67 A HA -0.154 4.169 4.320 0.006 0.000 0.219 67 A C 2.065 179.612 177.584 -0.062 0.000 1.176 67 A CA 1.638 53.628 52.037 -0.079 0.000 0.631 67 A CB -0.670 18.282 19.000 -0.079 0.000 0.814 67 A HN 0.395 nan 8.150 nan 0.000 0.446 68 L N -1.126 120.005 121.223 -0.152 0.000 2.044 68 L HA 0.017 4.361 4.340 0.006 0.000 0.205 68 L C 2.277 179.213 176.870 0.111 0.000 1.075 68 L CA 1.739 56.537 54.840 -0.071 0.000 0.747 68 L CB -0.819 41.140 42.059 -0.167 0.000 0.903 68 L HN 0.448 nan 8.230 nan 0.000 0.435 69 F N -0.447 119.520 119.950 0.029 0.000 2.069 69 F HA -0.275 4.255 4.527 0.005 0.000 0.298 69 F C 2.524 178.346 175.800 0.037 0.000 1.113 69 F CA 0.931 58.949 58.000 0.031 0.000 1.214 69 F CB -0.738 38.276 39.000 0.023 0.000 0.978 69 F HN 0.113 nan 8.300 nan 0.000 0.474 70 S N 1.028 116.865 115.700 0.227 0.000 2.359 70 S HA -0.237 4.237 4.470 0.006 0.000 0.222 70 S C 1.982 176.653 174.600 0.119 0.000 1.038 70 S CA 1.325 59.605 58.200 0.134 0.000 1.051 70 S CB -0.804 62.445 63.200 0.082 0.000 0.944 70 S HN 0.299 nan 8.310 nan 0.000 0.433 71 L N 1.567 122.860 121.223 0.117 0.000 1.963 71 L HA -0.204 4.139 4.340 0.006 0.000 0.220 71 L C 2.288 179.269 176.870 0.185 0.000 1.076 71 L CA 1.701 56.626 54.840 0.142 0.000 0.772 71 L CB -0.577 41.575 42.059 0.154 0.000 0.892 71 L HN 0.188 nan 8.230 nan 0.000 0.435 72 V N 0.126 120.170 119.914 0.217 0.000 2.231 72 V HA -0.381 3.742 4.120 0.006 0.000 0.248 72 V C 2.228 178.408 176.094 0.143 0.000 1.054 72 V CA 2.329 64.766 62.300 0.227 0.000 1.015 72 V CB -0.822 31.130 31.823 0.215 0.000 0.638 72 V HN 0.544 nan 8.190 nan 0.000 0.444 73 D N -0.658 119.812 120.400 0.117 0.000 2.182 73 D HA -0.198 4.446 4.640 0.006 0.000 0.201 73 D C 2.251 178.579 176.300 0.046 0.000 0.986 73 D CA 1.569 55.609 54.000 0.067 0.000 0.847 73 D CB -0.257 40.577 40.800 0.058 0.000 0.942 73 D HN 0.440 nan 8.370 nan 0.000 0.467 74 R N 0.732 121.265 120.500 0.054 0.000 2.061 74 R HA -0.107 4.236 4.340 0.006 0.000 0.230 74 R C 2.234 178.532 176.300 -0.003 0.000 1.140 74 R CA 1.166 57.280 56.100 0.025 0.000 0.940 74 R CB -0.325 29.992 30.300 0.029 0.000 0.839 74 R HN -0.028 nan 8.270 nan 0.000 0.429 75 V N 1.293 121.203 119.914 -0.007 0.000 2.261 75 V HA -0.230 3.893 4.120 0.006 0.000 0.246 75 V C 2.553 178.606 176.094 -0.069 0.000 1.047 75 V CA 2.007 64.256 62.300 -0.086 0.000 1.015 75 V CB -0.881 30.828 31.823 -0.189 0.000 0.642 75 V HN 0.603 nan 8.190 nan 0.000 0.446 76 A N -0.033 122.779 122.820 -0.013 0.000 1.865 76 A HA -0.148 4.175 4.320 0.006 0.000 0.217 76 A C 2.420 179.995 177.584 -0.015 0.000 1.191 76 A CA 2.386 54.420 52.037 -0.005 0.000 0.623 76 A CB -1.034 17.984 19.000 0.029 0.000 0.826 76 A HN 0.586 nan 8.150 nan 0.000 0.444 77 A N 0.177 122.993 122.820 -0.007 0.000 1.849 77 A HA 0.189 4.513 4.320 0.006 0.000 0.216 77 A C 1.805 179.377 177.584 -0.021 0.000 1.225 77 A CA 1.794 53.824 52.037 -0.010 0.000 0.653 77 A CB -1.360 17.638 19.000 -0.004 0.000 0.844 77 A HN 1.453 nan 8.150 nan 0.000 0.453 78 A N 0.148 122.952 122.820 -0.026 0.000 2.797 78 A HA 0.487 4.810 4.320 0.006 0.000 0.296 78 A C 0.803 178.357 177.584 -0.050 0.000 1.580 78 A CA -0.074 51.943 52.037 -0.034 0.000 1.277 78 A CB -0.590 18.391 19.000 -0.032 0.000 1.101 78 A HN 0.556 nan 8.150 nan 0.000 0.562 79 R N 0.631 121.103 120.500 -0.047 0.000 3.964 79 R HA -0.236 4.108 4.340 0.006 0.000 0.391 79 R C 0.882 177.135 176.300 -0.079 0.000 0.241 79 R CA 1.506 57.571 56.100 -0.057 0.000 1.259 79 R CB -1.754 28.510 30.300 -0.061 0.000 1.039 79 R HN 1.364 nan 8.270 nan 0.000 0.544 80 G N -0.266 108.471 108.800 -0.105 0.000 4.110 80 G HA2 0.525 4.488 3.960 0.006 0.000 0.292 80 G HA3 0.525 4.488 3.960 0.006 0.000 0.292 80 G C -0.317 174.456 174.900 -0.212 0.000 1.020 80 G CA 0.481 45.486 45.100 -0.158 0.000 0.808 80 G HN 0.703 nan 8.290 nan 0.000 0.474 81 A N 1.952 124.673 122.820 -0.165 0.000 2.310 81 A HA 0.599 4.922 4.320 0.006 0.000 0.300 81 A C 0.486 177.957 177.584 -0.189 0.000 1.269 81 A CA -0.408 51.532 52.037 -0.161 0.000 0.909 81 A CB 0.434 19.371 19.000 -0.105 0.000 1.144 81 A HN 0.191 nan 8.150 nan 0.000 0.540 82 K N 3.348 123.604 120.400 -0.240 0.000 2.098 82 K HA 0.497 4.820 4.320 0.006 0.000 0.244 82 K C -2.617 173.916 176.600 -0.113 0.000 1.014 82 K CA -1.871 54.279 56.287 -0.228 0.000 0.917 82 K CB 0.123 32.437 32.500 -0.311 0.000 1.072 82 K HN 0.476 nan 8.250 nan 0.000 0.477 83 P HA 0.158 nan 4.420 nan 0.000 0.277 83 P C -0.281 176.994 177.300 -0.040 0.000 1.271 83 P CA -0.222 62.848 63.100 -0.049 0.000 0.795 83 P CB 0.662 32.339 31.700 -0.039 0.000 1.101 84 D N -0.908 119.460 120.400 -0.053 0.000 2.271 84 D HA 0.138 4.781 4.640 0.006 0.000 0.206 84 D C 0.414 176.660 176.300 -0.091 0.000 0.967 84 D CA 0.949 54.924 54.000 -0.041 0.000 0.867 84 D CB 0.507 41.287 40.800 -0.033 0.000 0.960 84 D HN 0.167 nan 8.370 nan 0.000 0.509 85 L N 1.007 122.138 121.223 -0.154 0.000 2.526 85 L HA 0.372 4.715 4.340 0.006 0.000 0.263 85 L C -1.612 175.172 176.870 -0.144 0.000 0.943 85 L CA -0.503 54.197 54.840 -0.234 0.000 0.859 85 L CB 2.514 44.229 42.059 -0.574 0.000 1.313 85 L HN -0.273 nan 8.230 nan 0.000 0.406 86 I N 4.733 125.251 120.570 -0.086 0.000 2.377 86 I HA 0.342 4.515 4.170 0.006 0.000 0.293 86 I C -1.040 175.043 176.117 -0.056 0.000 0.987 86 I CA -0.812 60.453 61.300 -0.058 0.000 1.185 86 I CB 1.870 39.868 38.000 -0.003 0.000 1.341 86 I HN 0.309 nan 8.210 nan 0.000 0.455 87 L N 5.512 126.683 121.223 -0.086 0.000 2.325 87 L HA 0.802 5.145 4.340 0.006 0.000 0.281 87 L C 0.422 177.242 176.870 -0.083 0.000 1.004 87 L CA 0.192 54.995 54.840 -0.061 0.000 0.823 87 L CB 0.967 42.915 42.059 -0.185 0.000 1.236 87 L HN 0.889 nan 8.230 nan 0.000 0.415 88 G N 4.479 113.315 108.800 0.060 0.000 2.660 88 G HA2 -0.111 3.853 3.960 0.006 0.000 0.247 88 G HA3 -0.111 3.853 3.960 0.006 0.000 0.247 88 G C -3.045 171.820 174.900 -0.059 0.000 1.328 88 G CA -1.014 44.096 45.100 0.016 0.000 0.884 88 G HN 0.408 nan 8.290 nan 0.000 0.531 89 P HA 0.496 nan 4.420 nan 0.000 0.286 89 P C 0.931 178.119 177.300 -0.187 0.000 1.293 89 P CA 0.083 63.110 63.100 -0.122 0.000 0.770 89 P CB 0.770 32.402 31.700 -0.113 0.000 1.206 90 V N -1.778 117.945 119.914 -0.318 0.000 2.806 90 V HA 0.004 4.127 4.120 0.006 0.000 0.239 90 V C 0.762 176.619 176.094 -0.395 0.000 1.113 90 V CA 0.672 62.648 62.300 -0.539 0.000 1.137 90 V CB -0.347 30.620 31.823 -1.426 0.000 0.865 90 V HN 0.532 nan 8.190 nan 0.000 0.482 91 c N 2.671 121.114 118.600 -0.262 0.000 2.502 91 c HA -0.008 4.565 4.570 0.006 0.000 0.404 91 c C 2.198 176.241 174.090 -0.078 0.000 1.409 91 c CA -0.230 56.064 56.329 -0.058 0.000 1.648 91 c CB -0.193 42.351 42.510 0.056 0.000 2.571 91 c HN 0.527 nan 8.230 nan 0.000 0.601 92 E N 1.721 121.848 120.200 -0.121 0.000 2.038 92 E HA -0.179 4.174 4.350 0.006 0.000 0.195 92 E C 1.677 178.207 176.600 -0.115 0.000 1.000 92 E CA 1.885 58.136 56.400 -0.249 0.000 0.803 92 E CB -0.406 28.748 29.700 -0.911 0.000 0.750 92 E HN 0.878 nan 8.360 nan 0.000 0.448 93 Y N 0.600 120.906 120.300 0.010 0.000 2.293 93 Y HA -0.027 4.526 4.550 0.005 0.000 0.291 93 Y C 2.310 178.228 175.900 0.030 0.000 1.137 93 Y CA 0.940 59.068 58.100 0.047 0.000 1.202 93 Y CB -0.487 38.017 38.460 0.072 0.000 0.990 93 Y HN 0.050 nan 8.280 nan 0.000 0.537 94 A N -0.981 121.923 122.820 0.139 0.000 2.218 94 A HA 0.324 4.647 4.320 0.006 0.000 0.209 94 A C 2.157 179.740 177.584 -0.001 0.000 1.168 94 A CA 0.917 52.976 52.037 0.037 0.000 0.804 94 A CB -0.639 18.356 19.000 -0.009 0.000 0.834 94 A HN 0.304 nan 8.150 nan 0.000 0.482 95 A N -0.544 122.277 122.820 0.002 0.000 2.044 95 A HA 0.490 4.813 4.320 0.006 0.000 0.213 95 A C 2.277 179.862 177.584 0.002 0.000 1.169 95 A CA 1.157 53.132 52.037 -0.104 0.000 0.724 95 A CB -0.610 18.188 19.000 -0.336 0.000 0.840 95 A HN 0.762 nan 8.150 nan 0.000 0.463 96 A N 1.239 124.215 122.820 0.259 0.000 1.849 96 A HA -0.076 4.247 4.320 0.006 0.000 0.217 96 A C 0.205 177.954 177.584 0.274 0.000 1.202 96 A CA 2.121 54.424 52.037 0.444 0.000 0.629 96 A CB -1.757 17.456 19.000 0.355 0.000 0.834 96 A HN 0.422 nan 8.150 nan 0.000 0.447 97 P HA -0.105 nan 4.420 nan 0.000 0.213 97 P C 1.639 178.937 177.300 -0.003 0.000 1.170 97 P CA 1.566 64.690 63.100 0.040 0.000 0.898 97 P CB -0.235 31.465 31.700 0.001 0.000 0.787 98 V N 0.053 119.961 119.914 -0.010 0.000 2.439 98 V HA -0.305 3.819 4.120 0.006 0.000 0.253 98 V C 2.413 178.496 176.094 -0.019 0.000 1.074 98 V CA 2.347 64.630 62.300 -0.028 0.000 1.076 98 V CB -1.817 29.989 31.823 -0.029 0.000 0.664 98 V HN 0.131 nan 8.190 nan 0.000 0.461 99 A N -0.377 122.458 122.820 0.025 0.000 1.930 99 A HA -0.105 4.218 4.320 0.006 0.000 0.215 99 A C 2.394 180.042 177.584 0.106 0.000 1.176 99 A CA 1.161 53.248 52.037 0.082 0.000 0.632 99 A CB -0.349 18.716 19.000 0.109 0.000 0.819 99 A HN 0.496 nan 8.150 nan 0.000 0.445 100 R N -0.488 120.063 120.500 0.085 0.000 2.062 100 R HA -0.006 4.338 4.340 0.006 0.000 0.231 100 R C 2.035 178.228 176.300 -0.179 0.000 1.136 100 R CA 1.403 57.471 56.100 -0.052 0.000 0.948 100 R CB -0.642 29.614 30.300 -0.073 0.000 0.845 100 R HN 0.446 nan 8.270 nan 0.000 0.430 101 L N 0.475 121.531 121.223 -0.278 0.000 2.127 101 L HA -0.195 4.149 4.340 0.006 0.000 0.211 101 L C 2.603 179.143 176.870 -0.550 0.000 1.089 101 L CA 1.151 55.622 54.840 -0.616 0.000 0.757 101 L CB -0.428 41.201 42.059 -0.716 0.000 0.899 101 L HN 0.295 nan 8.230 nan 0.000 0.434 102 A N -1.367 121.332 122.820 -0.201 0.000 1.897 102 A HA -0.196 4.127 4.320 0.006 0.000 0.215 102 A C 2.470 179.984 177.584 -0.116 0.000 1.181 102 A CA 1.691 53.711 52.037 -0.029 0.000 0.620 102 A CB -0.581 18.450 19.000 0.052 0.000 0.821 102 A HN 0.361 nan 8.150 nan 0.000 0.443 103 S N -1.431 114.185 115.700 -0.141 0.000 2.474 103 S HA -0.190 4.283 4.470 0.006 0.000 0.235 103 S C 1.806 176.220 174.600 -0.310 0.000 0.997 103 S CA 1.524 59.547 58.200 -0.295 0.000 0.949 103 S CB -0.485 62.692 63.200 -0.039 0.000 0.766 103 S HN 0.791 nan 8.310 nan 0.000 0.517 104 H N -0.956 117.926 119.070 -0.314 0.000 2.448 104 H HA 0.145 4.704 4.556 0.005 0.000 0.292 104 H C 0.926 176.198 175.328 -0.093 0.000 1.035 104 H CA 1.390 57.280 56.048 -0.263 0.000 1.349 104 H CB -0.071 29.445 29.762 -0.410 0.000 1.425 104 H HN 0.444 nan 8.280 nan 0.000 0.539 105 W N 1.355 122.575 121.300 -0.132 0.000 3.388 105 W HA 0.228 4.892 4.660 0.007 0.000 0.324 105 W C 0.157 176.574 176.519 -0.171 0.000 1.250 105 W CA 0.373 57.633 57.345 -0.142 0.000 1.809 105 W CB -0.920 28.522 29.460 -0.029 0.000 1.083 105 W HN 0.350 nan 8.180 nan 0.000 0.685 106 D N 0.934 121.260 120.400 -0.124 0.000 2.689 106 D HA -0.202 4.441 4.640 0.006 0.000 0.237 106 D C -0.685 175.661 176.300 0.078 0.000 1.148 106 D CA 0.660 54.573 54.000 -0.144 0.000 0.656 106 D CB -1.111 39.707 40.800 0.031 0.000 1.050 106 D HN 0.079 nan 8.370 nan 0.000 0.426 107 L N 0.377 121.651 121.223 0.084 0.000 2.329 107 L HA 0.608 4.951 4.340 0.006 0.000 0.279 107 L C -1.920 175.094 176.870 0.241 0.000 1.014 107 L CA -1.999 52.946 54.840 0.175 0.000 0.814 107 L CB 1.961 44.128 42.059 0.180 0.000 1.257 107 L HN -0.037 nan 8.230 nan 0.000 0.424 108 P HA 0.181 nan 4.420 nan 0.000 0.286 108 P C -1.158 176.205 177.300 0.106 0.000 1.269 108 P CA -0.414 62.787 63.100 0.169 0.000 0.787 108 P CB 1.567 33.356 31.700 0.150 0.000 0.920 109 M N 4.327 124.000 119.600 0.122 0.000 2.190 109 M HA 0.377 4.860 4.480 0.006 0.000 0.312 109 M C -1.831 174.515 176.300 0.075 0.000 0.990 109 M CA -0.980 54.365 55.300 0.076 0.000 0.927 109 M CB 0.961 33.602 32.600 0.068 0.000 1.571 109 M HN 0.138 nan 8.290 nan 0.000 0.427 110 L N 3.250 124.513 121.223 0.065 0.000 2.346 110 L HA 0.745 5.089 4.340 0.006 0.000 0.274 110 L C -0.505 176.428 176.870 0.105 0.000 1.007 110 L CA -0.112 54.777 54.840 0.082 0.000 0.818 110 L CB 2.158 44.283 42.059 0.112 0.000 1.284 110 L HN 0.727 nan 8.230 nan 0.000 0.424 111 S N 0.786 116.502 115.700 0.026 0.000 2.537 111 S HA 0.748 5.222 4.470 0.006 0.000 0.270 111 S C -0.032 174.411 174.600 -0.261 0.000 1.142 111 S CA 0.098 58.299 58.200 0.002 0.000 0.870 111 S CB 1.656 64.821 63.200 -0.057 0.000 1.112 111 S HN 0.709 nan 8.310 nan 0.000 0.466 112 A N 2.466 124.938 122.820 -0.580 0.000 2.337 112 A HA 0.621 4.944 4.320 0.006 0.000 0.227 112 A C 0.954 178.412 177.584 -0.209 0.000 1.259 112 A CA 0.665 52.394 52.037 -0.514 0.000 0.870 112 A CB -0.764 17.756 19.000 -0.801 0.000 0.927 112 A HN 1.047 nan 8.150 nan 0.000 0.497 113 G N -2.807 105.871 108.800 -0.203 0.000 3.234 113 G HA2 0.534 4.498 3.960 0.006 0.000 0.159 113 G HA3 0.534 4.498 3.960 0.006 0.000 0.159 113 G C 0.550 175.295 174.900 -0.259 0.000 1.175 113 G CA -0.068 44.923 45.100 -0.182 0.000 0.900 113 G HN 1.456 nan 8.290 nan 0.000 0.621 114 A N -1.109 121.540 122.820 -0.285 0.000 2.610 114 A HA -0.104 4.219 4.320 0.006 0.000 0.299 114 A C 1.214 178.688 177.584 -0.183 0.000 1.487 114 A CA 0.901 52.762 52.037 -0.294 0.000 0.743 114 A CB -1.627 16.935 19.000 -0.730 0.000 1.070 114 A HN 0.784 nan 8.150 nan 0.000 0.439 115 L N -1.225 119.809 121.223 -0.315 0.000 2.492 115 L HA 0.243 4.586 4.340 0.006 0.000 0.223 115 L C 1.894 178.491 176.870 -0.455 0.000 1.132 115 L CA 1.328 55.851 54.840 -0.529 0.000 0.850 115 L CB -2.433 38.965 42.059 -1.102 0.000 0.966 115 L HN 0.900 nan 8.230 nan 0.000 0.454 116 A N 0.221 122.882 122.820 -0.265 0.000 2.521 116 A HA 0.286 4.610 4.320 0.006 0.000 0.237 116 A C 1.589 179.124 177.584 -0.082 0.000 1.087 116 A CA 0.692 52.651 52.037 -0.130 0.000 0.777 116 A CB 0.224 18.942 19.000 -0.469 0.000 1.035 116 A HN 0.337 nan 8.150 nan 0.000 0.510 117 A N 0.508 123.320 122.820 -0.014 0.000 2.167 117 A HA 0.295 4.618 4.320 0.006 0.000 0.214 117 A C 2.004 179.564 177.584 -0.040 0.000 1.151 117 A CA 1.483 53.520 52.037 0.000 0.000 0.735 117 A CB -0.840 18.183 19.000 0.039 0.000 0.802 117 A HN 1.321 nan 8.150 nan 0.000 0.467 118 G N -0.688 107.972 108.800 -0.235 0.000 2.394 118 G HA2 -0.112 3.852 3.960 0.006 0.000 0.215 118 G HA3 -0.112 3.852 3.960 0.006 0.000 0.215 118 G C 1.054 175.771 174.900 -0.305 0.000 1.165 118 G CA 0.633 45.525 45.100 -0.346 0.000 0.784 118 G HN 0.515 nan 8.290 nan 0.000 0.535 119 F N 0.874 120.650 119.950 -0.290 0.000 2.788 119 F HA 0.094 4.625 4.527 0.006 0.000 0.300 119 F C 2.500 178.249 175.800 -0.085 0.000 1.229 119 F CA 0.539 58.253 58.000 -0.477 0.000 1.446 119 F CB 0.168 38.830 39.000 -0.565 0.000 1.118 119 F HN 0.230 nan 8.300 nan 0.000 0.579 120 Q N -0.074 119.854 119.800 0.213 0.000 2.331 120 Q HA -0.075 4.268 4.340 0.006 0.000 0.203 120 Q C -0.159 175.960 176.000 0.200 0.000 0.944 120 Q CA 0.536 56.445 55.803 0.176 0.000 0.892 120 Q CB 0.175 28.994 28.738 0.136 0.000 0.983 120 Q HN 0.362 nan 8.270 nan 0.000 0.482 121 H N 0.672 119.834 119.070 0.153 0.000 2.872 121 H HA 0.213 4.772 4.556 0.005 0.000 0.273 121 H C -0.501 174.982 175.328 0.259 0.000 1.205 121 H CA -0.091 56.060 56.048 0.171 0.000 1.342 121 H CB 0.744 30.592 29.762 0.144 0.000 1.469 121 H HN 0.093 nan 8.280 nan 0.000 0.487 122 K N 1.538 122.117 120.400 0.298 0.000 2.455 122 K HA 0.069 4.392 4.320 0.006 0.000 0.206 122 K C 0.191 176.936 176.600 0.240 0.000 1.027 122 K CA -0.086 56.395 56.287 0.323 0.000 1.113 122 K CB 0.846 33.588 32.500 0.403 0.000 0.850 122 K HN 0.391 nan 8.250 nan 0.000 0.503 123 D N 0.736 121.242 120.400 0.177 0.000 2.350 123 D HA -0.090 4.553 4.640 0.006 0.000 0.216 123 D C 1.225 177.586 176.300 0.103 0.000 0.968 123 D CA 1.098 55.175 54.000 0.129 0.000 0.894 123 D CB 0.557 41.415 40.800 0.098 0.000 0.909 123 D HN 0.130 nan 8.370 nan 0.000 0.520 124 S N -0.576 115.181 115.700 0.095 0.000 5.328 124 S HA -0.062 4.411 4.470 0.006 0.000 0.141 124 S C 1.319 175.911 174.600 -0.014 0.000 1.049 124 S CA 0.167 58.392 58.200 0.041 0.000 1.374 124 S CB -0.217 62.992 63.200 0.014 0.000 2.027 124 S HN 0.153 nan 8.310 nan 0.000 0.659 125 E N -0.068 120.045 120.200 -0.144 0.000 2.268 125 E HA -0.089 4.264 4.350 0.006 0.000 0.195 125 E C 0.501 176.845 176.600 -0.426 0.000 0.995 125 E CA 1.276 57.462 56.400 -0.355 0.000 0.836 125 E CB -0.318 29.030 29.700 -0.586 0.000 0.763 125 E HN 0.767 nan 8.360 nan 0.000 0.491 126 Y N 1.136 121.541 120.300 0.174 0.000 2.696 126 Y HA 0.192 4.746 4.550 0.006 0.000 0.260 126 Y C 2.039 178.091 175.900 0.253 0.000 1.165 126 Y CA -0.134 58.090 58.100 0.206 0.000 1.189 126 Y CB 0.768 39.383 38.460 0.258 0.000 1.180 126 Y HN 0.143 nan 8.280 nan 0.000 0.538 127 S N -0.610 115.284 115.700 0.323 0.000 2.423 127 S HA -0.291 4.182 4.470 0.006 0.000 0.238 127 S C 0.787 175.567 174.600 0.300 0.000 1.028 127 S CA 1.845 60.241 58.200 0.327 0.000 1.000 127 S CB -0.484 62.887 63.200 0.286 0.000 0.797 127 S HN 0.533 nan 8.310 nan 0.000 0.487 128 H N 0.161 119.315 119.070 0.139 0.000 2.503 128 H HA 0.611 5.170 4.556 0.005 0.000 0.296 128 H C -0.657 174.770 175.328 0.165 0.000 1.097 128 H CA -0.603 55.503 56.048 0.096 0.000 1.055 128 H CB 0.105 29.900 29.762 0.054 0.000 1.580 128 H HN 0.317 nan 8.280 nan 0.000 0.546 129 L N 1.699 123.132 121.223 0.350 0.000 2.313 129 L HA 0.464 4.808 4.340 0.006 0.000 0.283 129 L C -0.097 176.947 176.870 0.289 0.000 1.013 129 L CA -0.496 54.489 54.840 0.242 0.000 0.816 129 L CB 1.285 43.421 42.059 0.129 0.000 1.236 129 L HN 0.179 nan 8.230 nan 0.000 0.419 130 T N 2.282 116.960 114.554 0.208 0.000 2.824 130 T HA 0.622 4.976 4.350 0.006 0.000 0.282 130 T C -0.289 174.413 174.700 0.003 0.000 0.993 130 T CA -0.843 61.354 62.100 0.162 0.000 0.967 130 T CB 1.100 70.144 68.868 0.294 0.000 0.960 130 T HN 0.642 nan 8.240 nan 0.000 0.441 131 R N 2.998 123.446 120.500 -0.086 0.000 2.246 131 R HA 0.401 4.744 4.340 0.006 0.000 0.332 131 R C 1.296 177.527 176.300 -0.117 0.000 0.974 131 R CA -0.678 55.344 56.100 -0.130 0.000 0.837 131 R CB 1.441 31.639 30.300 -0.170 0.000 1.145 131 R HN 0.705 nan 8.270 nan 0.000 0.467 132 V N -0.447 119.402 119.914 -0.108 0.000 3.380 132 V HA 0.204 4.327 4.120 0.006 0.000 0.268 132 V C 0.751 176.766 176.094 -0.131 0.000 1.168 132 V CA 0.495 62.746 62.300 -0.081 0.000 1.156 132 V CB -0.286 31.503 31.823 -0.056 0.000 0.785 132 V HN 0.604 nan 8.190 nan 0.000 0.487 133 A N 0.411 123.128 122.820 -0.171 0.000 2.337 133 A HA 0.855 5.178 4.320 0.006 0.000 0.331 133 A C -2.942 174.564 177.584 -0.131 0.000 1.137 133 A CA -2.228 49.705 52.037 -0.173 0.000 0.807 133 A CB 0.894 19.752 19.000 -0.236 0.000 1.250 133 A HN 0.252 nan 8.150 nan 0.000 0.468 134 P HA 0.270 nan 4.420 nan 0.000 0.262 134 P C -0.035 177.272 177.300 0.012 0.000 1.199 134 P CA 0.431 63.507 63.100 -0.040 0.000 0.763 134 P CB 0.622 32.269 31.700 -0.087 0.000 0.790 135 A N 3.644 126.449 122.820 -0.024 0.000 2.386 135 A HA 0.097 4.420 4.320 0.006 0.000 0.246 135 A C 0.844 178.476 177.584 0.080 0.000 1.089 135 A CA 0.005 51.994 52.037 -0.080 0.000 0.790 135 A CB -0.305 18.645 19.000 -0.083 0.000 1.042 135 A HN 0.634 nan 8.150 nan 0.000 0.497 136 Y N 0.567 120.900 120.300 0.054 0.000 2.224 136 Y HA -0.186 4.367 4.550 0.005 0.000 0.289 136 Y C 2.644 178.520 175.900 -0.039 0.000 1.146 136 Y CA 0.805 58.913 58.100 0.014 0.000 1.182 136 Y CB -0.164 38.295 38.460 -0.002 0.000 0.983 136 Y HN 0.710 nan 8.280 nan 0.000 0.524 137 A N 0.300 123.193 122.820 0.122 0.000 2.076 137 A HA -0.170 4.153 4.320 0.006 0.000 0.220 137 A C 2.096 179.703 177.584 0.039 0.000 1.160 137 A CA 1.295 53.356 52.037 0.041 0.000 0.653 137 A CB -0.266 18.749 19.000 0.025 0.000 0.801 137 A HN 0.230 nan 8.150 nan 0.000 0.455 138 K N -0.961 119.499 120.400 0.100 0.000 2.076 138 K HA 0.035 4.359 4.320 0.006 0.000 0.204 138 K C 1.969 178.624 176.600 0.092 0.000 1.051 138 K CA 0.941 57.337 56.287 0.181 0.000 0.949 138 K CB -0.522 32.152 32.500 0.291 0.000 0.726 138 K HN 0.510 nan 8.250 nan 0.000 0.443 139 M N 1.004 120.587 119.600 -0.030 0.000 2.267 139 M HA -0.100 4.384 4.480 0.006 0.000 0.263 139 M C 1.746 177.744 176.300 -0.504 0.000 1.063 139 M CA 1.560 56.458 55.300 -0.670 0.000 1.090 139 M CB -0.683 31.712 32.600 -0.341 0.000 1.392 139 M HN 0.156 nan 8.290 nan 0.000 0.422 140 G N -0.447 108.195 108.800 -0.262 0.000 2.408 140 G HA2 -0.150 3.813 3.960 0.006 0.000 0.215 140 G HA3 -0.150 3.813 3.960 0.006 0.000 0.215 140 G C 1.301 176.094 174.900 -0.179 0.000 1.156 140 G CA 0.226 45.166 45.100 -0.267 0.000 0.793 140 G HN 0.566 nan 8.290 nan 0.000 0.535 141 E N -0.304 119.837 120.200 -0.097 0.000 2.204 141 E HA -0.097 4.256 4.350 0.006 0.000 0.195 141 E C 2.301 178.770 176.600 -0.219 0.000 0.990 141 E CA 0.461 56.837 56.400 -0.041 0.000 0.821 141 E CB -0.110 29.653 29.700 0.105 0.000 0.750 141 E HN 0.341 nan 8.360 nan 0.000 0.477 142 M N 0.358 119.746 119.600 -0.355 0.000 2.077 142 M HA -0.146 4.338 4.480 0.006 0.000 0.261 142 M C 1.962 177.904 176.300 -0.596 0.000 1.070 142 M CA 1.490 56.364 55.300 -0.709 0.000 1.125 142 M CB -0.180 32.038 32.600 -0.637 0.000 1.339 142 M HN 0.122 nan 8.290 nan 0.000 0.409 143 M N 0.566 119.924 119.600 -0.403 0.000 2.080 143 M HA -0.198 4.286 4.480 0.006 0.000 0.260 143 M C 2.244 178.502 176.300 -0.069 0.000 1.068 143 M CA 1.297 56.451 55.300 -0.244 0.000 1.109 143 M CB -1.858 30.569 32.600 -0.289 0.000 1.342 143 M HN 0.351 nan 8.290 nan 0.000 0.405 144 L N 0.013 121.232 121.223 -0.006 0.000 2.261 144 L HA -0.178 4.165 4.340 0.006 0.000 0.216 144 L C 2.140 178.915 176.870 -0.158 0.000 1.114 144 L CA 1.828 56.603 54.840 -0.108 0.000 0.777 144 L CB -0.699 41.325 42.059 -0.057 0.000 0.910 144 L HN 0.276 nan 8.230 nan 0.000 0.440 145 A N -0.801 121.871 122.820 -0.246 0.000 1.911 145 A HA -0.103 4.221 4.320 0.006 0.000 0.212 145 A C 2.048 179.476 177.584 -0.261 0.000 1.189 145 A CA 0.639 52.536 52.037 -0.233 0.000 0.639 145 A CB -0.446 18.329 19.000 -0.374 0.000 0.839 145 A HN 0.371 nan 8.150 nan 0.000 0.449 146 L N -1.417 119.541 121.223 -0.443 0.000 2.083 146 L HA -0.043 4.301 4.340 0.006 0.000 0.209 146 L C 2.034 178.731 176.870 -0.287 0.000 1.083 146 L CA 1.821 56.326 54.840 -0.559 0.000 0.752 146 L CB -0.734 40.982 42.059 -0.572 0.000 0.899 146 L HN 0.343 nan 8.230 nan 0.000 0.433 147 F N -0.219 119.552 119.950 -0.298 0.000 2.234 147 F HA -0.099 4.432 4.527 0.006 0.000 0.299 147 F C 2.500 178.179 175.800 -0.202 0.000 1.087 147 F CA 1.072 58.968 58.000 -0.173 0.000 1.340 147 F CB -0.353 38.549 39.000 -0.164 0.000 1.031 147 F HN 0.042 nan 8.300 nan 0.000 0.500 148 R N -1.047 119.443 120.500 -0.016 0.000 2.115 148 R HA -0.127 4.216 4.340 0.006 0.000 0.226 148 R C 2.185 178.415 176.300 -0.118 0.000 1.100 148 R CA 0.917 56.992 56.100 -0.042 0.000 0.980 148 R CB -1.145 29.144 30.300 -0.019 0.000 0.875 148 R HN 0.410 nan 8.270 nan 0.000 0.445 149 H N 0.457 119.408 119.070 -0.199 0.000 2.293 149 H HA -0.119 4.441 4.556 0.006 0.000 0.300 149 H C 0.938 175.972 175.328 -0.490 0.000 1.082 149 H CA 1.678 57.606 56.048 -0.201 0.000 1.308 149 H CB 0.234 30.006 29.762 0.017 0.000 1.375 149 H HN 0.221 nan 8.280 nan 0.000 0.495 150 H N -0.708 117.906 119.070 -0.761 0.000 2.539 150 H HA 0.099 4.658 4.556 0.006 0.000 0.267 150 H C -0.028 174.760 175.328 -0.899 0.000 0.982 150 H CA 0.743 56.134 56.048 -1.095 0.000 1.146 150 H CB -0.252 28.303 29.762 -2.012 0.000 1.382 150 H HN 0.605 nan 8.280 nan 0.000 0.577 151 H N -3.547 115.340 119.070 -0.305 0.000 2.992 151 H HA -0.161 4.399 4.556 0.006 0.000 0.266 151 H C -0.606 174.728 175.328 0.010 0.000 1.200 151 H CA 0.170 56.141 56.048 -0.129 0.000 1.135 151 H CB -1.582 28.122 29.762 -0.096 0.000 1.282 151 H HN 0.297 nan 8.280 nan 0.000 0.351 152 W N 1.043 122.309 121.300 -0.057 0.000 2.313 152 W HA 0.440 5.103 4.660 0.005 0.000 0.328 152 W C 1.220 177.735 176.519 -0.007 0.000 1.197 152 W CA -0.087 57.159 57.345 -0.165 0.000 1.235 152 W CB 0.867 29.942 29.460 -0.642 0.000 1.158 152 W HN 0.201 nan 8.180 nan 0.000 0.578 153 S N 1.026 116.893 115.700 0.277 0.000 2.787 153 S HA 0.349 4.823 4.470 0.006 0.000 0.255 153 S C 0.184 174.917 174.600 0.221 0.000 1.051 153 S CA -0.473 57.854 58.200 0.211 0.000 1.124 153 S CB 0.530 63.798 63.200 0.113 0.000 1.104 153 S HN 0.477 nan 8.310 nan 0.000 0.623 154 R N 0.381 121.042 120.500 0.269 0.000 2.837 154 R HA 0.909 5.252 4.340 0.006 0.000 0.271 154 R C -1.244 175.269 176.300 0.355 0.000 0.993 154 R CA -0.466 55.793 56.100 0.265 0.000 0.931 154 R CB 2.166 32.546 30.300 0.134 0.000 1.206 154 R HN 0.285 nan 8.270 nan 0.000 0.474 155 A N 0.528 123.540 122.820 0.319 0.000 2.601 155 A HA 0.780 5.104 4.320 0.006 0.000 0.291 155 A C -1.845 175.833 177.584 0.156 0.000 1.075 155 A CA -0.582 51.617 52.037 0.270 0.000 0.671 155 A CB 1.778 21.033 19.000 0.426 0.000 1.277 155 A HN 0.736 nan 8.150 nan 0.000 0.417 156 A N 0.462 123.336 122.820 0.089 0.000 2.350 156 A HA 0.777 5.101 4.320 0.006 0.000 0.324 156 A C -0.993 176.624 177.584 0.055 0.000 1.118 156 A CA -0.444 51.636 52.037 0.071 0.000 0.783 156 A CB 0.718 19.746 19.000 0.046 0.000 1.236 156 A HN 0.971 nan 8.150 nan 0.000 0.457 157 L N 2.992 124.262 121.223 0.079 0.000 2.324 157 L HA 0.424 4.768 4.340 0.006 0.000 0.274 157 L C -1.030 175.959 176.870 0.198 0.000 1.012 157 L CA -0.688 54.208 54.840 0.094 0.000 0.859 157 L CB 1.294 43.383 42.059 0.049 0.000 1.224 157 L HN 0.405 nan 8.230 nan 0.000 0.429 158 V N 3.879 123.907 119.914 0.190 0.000 2.347 158 V HA 0.495 4.619 4.120 0.006 0.000 0.280 158 V C -0.604 175.582 176.094 0.153 0.000 1.021 158 V CA -0.601 61.816 62.300 0.195 0.000 0.847 158 V CB 0.843 32.834 31.823 0.281 0.000 0.990 158 V HN 0.612 nan 8.190 nan 0.000 0.444 159 Y N 1.829 122.059 120.300 -0.118 0.000 2.597 159 Y HA 0.774 5.327 4.550 0.006 0.000 0.340 159 Y C -0.311 175.130 175.900 -0.765 0.000 1.097 159 Y CA -1.233 56.688 58.100 -0.298 0.000 1.037 159 Y CB 1.647 39.979 38.460 -0.212 0.000 1.305 159 Y HN 0.405 nan 8.280 nan 0.000 0.463 160 S N 1.156 116.523 115.700 -0.556 0.000 2.537 160 S HA 0.363 4.837 4.470 0.006 0.000 0.275 160 S C -1.159 173.330 174.600 -0.186 0.000 1.272 160 S CA -0.319 57.475 58.200 -0.677 0.000 1.050 160 S CB 0.476 63.496 63.200 -0.301 0.000 0.961 160 S HN 0.734 nan 8.310 nan 0.000 0.496 161 D N 2.594 122.864 120.400 -0.217 0.000 2.378 161 D HA 0.224 4.868 4.640 0.006 0.000 0.265 161 D C 0.184 176.443 176.300 -0.068 0.000 1.229 161 D CA -0.554 53.414 54.000 -0.054 0.000 0.914 161 D CB 0.822 41.610 40.800 -0.020 0.000 1.140 161 D HN 0.674 nan 8.370 nan 0.000 0.516 162 D N 1.742 122.130 120.400 -0.020 0.000 2.378 162 D HA -0.137 4.506 4.640 0.006 0.000 0.222 162 D C 0.375 176.670 176.300 -0.009 0.000 0.980 162 D CA 0.216 54.215 54.000 -0.001 0.000 0.907 162 D CB 0.078 40.902 40.800 0.040 0.000 0.899 162 D HN 0.114 nan 8.370 nan 0.000 0.527 163 K N -0.897 119.482 120.400 -0.036 0.000 3.069 163 K HA -0.179 4.144 4.320 0.006 0.000 0.267 163 K C 0.122 176.709 176.600 -0.022 0.000 1.082 163 K CA 0.689 56.943 56.287 -0.056 0.000 0.782 163 K CB -1.828 30.632 32.500 -0.067 0.000 1.230 163 K HN 0.432 nan 8.250 nan 0.000 0.488 164 L N -1.558 119.695 121.223 0.049 0.000 3.610 164 L HA 0.129 4.473 4.340 0.006 0.000 0.178 164 L C 1.964 178.973 176.870 0.232 0.000 1.158 164 L CA -0.481 54.404 54.840 0.075 0.000 0.852 164 L CB -0.195 41.906 42.059 0.070 0.000 1.595 164 L HN -0.010 nan 8.230 nan 0.000 0.621 165 E N 0.512 120.868 120.200 0.261 0.000 2.086 165 E HA 0.028 4.381 4.350 0.006 0.000 0.190 165 E C -0.088 176.786 176.600 0.457 0.000 0.975 165 E CA 0.158 56.783 56.400 0.375 0.000 0.813 165 E CB 0.373 30.262 29.700 0.315 0.000 0.768 165 E HN 0.187 nan 8.360 nan 0.000 0.457 166 R N 0.440 121.121 120.500 0.302 0.000 3.641 166 R HA -0.202 4.141 4.340 0.006 0.000 0.286 166 R C 0.396 176.891 176.300 0.325 0.000 1.153 166 R CA 0.457 56.677 56.100 0.199 0.000 0.775 166 R CB -2.349 27.939 30.300 -0.021 0.000 1.215 166 R HN 0.276 nan 8.270 nan 0.000 0.474 167 N N 0.659 119.591 118.700 0.387 0.000 2.036 167 N HA -0.172 4.571 4.740 0.006 0.000 0.195 167 N C 1.640 177.307 175.510 0.261 0.000 1.037 167 N CA 1.871 55.185 53.050 0.440 0.000 0.855 167 N CB -0.394 38.327 38.487 0.390 0.000 1.033 167 N HN 0.390 nan 8.380 nan 0.000 0.423 168 c N 0.624 119.311 118.600 0.144 0.000 2.410 168 c HA -0.132 4.442 4.570 0.006 0.000 0.281 168 c C 2.621 176.629 174.090 -0.137 0.000 1.318 168 c CA 0.133 56.474 56.329 0.020 0.000 1.776 168 c CB -1.413 41.138 42.510 0.068 0.000 1.942 168 c HN 0.492 nan 8.230 nan 0.000 0.508 169 Y N 0.226 120.349 120.300 -0.295 0.000 2.184 169 Y HA -0.105 4.448 4.550 0.005 0.000 0.290 169 Y C 1.969 177.521 175.900 -0.580 0.000 1.129 169 Y CA 1.660 59.356 58.100 -0.674 0.000 1.144 169 Y CB -0.765 37.333 38.460 -0.603 0.000 0.995 169 Y HN 0.271 nan 8.280 nan 0.000 0.513 170 F N 0.748 120.632 119.950 -0.110 0.000 2.161 170 F HA -0.202 4.328 4.527 0.005 0.000 0.300 170 F C 2.450 178.072 175.800 -0.297 0.000 1.089 170 F CA 1.877 59.801 58.000 -0.127 0.000 1.282 170 F CB -1.309 37.812 39.000 0.203 0.000 1.010 170 F HN 0.027 nan 8.300 nan 0.000 0.485 171 T N 0.834 115.163 114.554 -0.376 0.000 2.555 171 T HA -0.214 4.140 4.350 0.006 0.000 0.264 171 T C 2.187 176.553 174.700 -0.557 0.000 1.083 171 T CA 1.484 63.051 62.100 -0.888 0.000 1.179 171 T CB -0.775 67.693 68.868 -0.666 0.000 0.863 171 T HN 0.177 nan 8.240 nan 0.000 0.412 172 L N 0.967 121.876 121.223 -0.523 0.000 2.353 172 L HA -0.059 4.284 4.340 0.006 0.000 0.220 172 L C 2.706 179.269 176.870 -0.510 0.000 1.133 172 L CA 1.039 55.578 54.840 -0.501 0.000 0.798 172 L CB -0.545 41.211 42.059 -0.507 0.000 0.922 172 L HN 0.450 nan 8.230 nan 0.000 0.445 173 E N 0.452 120.308 120.200 -0.574 0.000 2.150 173 E HA -0.159 4.194 4.350 0.006 0.000 0.193 173 E C 2.152 178.621 176.600 -0.219 0.000 0.985 173 E CA 0.980 57.096 56.400 -0.473 0.000 0.814 173 E CB 0.010 29.381 29.700 -0.548 0.000 0.752 173 E HN 0.460 nan 8.360 nan 0.000 0.466 174 G N 0.649 109.346 108.800 -0.172 0.000 2.421 174 G HA2 -0.231 3.732 3.960 0.006 0.000 0.216 174 G HA3 -0.231 3.732 3.960 0.006 0.000 0.216 174 G C 1.645 176.427 174.900 -0.197 0.000 1.171 174 G CA 0.905 45.950 45.100 -0.092 0.000 0.775 174 G HN 0.218 nan 8.290 nan 0.000 0.543 175 V N 0.574 120.286 119.914 -0.336 0.000 2.332 175 V HA -0.242 3.882 4.120 0.006 0.000 0.248 175 V C 2.419 178.158 176.094 -0.591 0.000 1.055 175 V CA 2.469 64.424 62.300 -0.574 0.000 1.038 175 V CB -0.721 30.672 31.823 -0.717 0.000 0.651 175 V HN 0.616 nan 8.190 nan 0.000 0.450 176 H N 0.143 118.931 119.070 -0.471 0.000 2.321 176 H HA -0.137 4.422 4.556 0.005 0.000 0.300 176 H C 2.362 177.584 175.328 -0.177 0.000 1.087 176 H CA 1.935 57.786 56.048 -0.327 0.000 1.319 176 H CB 0.057 29.644 29.762 -0.292 0.000 1.379 176 H HN 0.336 nan 8.280 nan 0.000 0.501 177 E N -0.059 120.089 120.200 -0.088 0.000 2.085 177 E HA -0.140 4.214 4.350 0.006 0.000 0.194 177 E C 2.463 179.015 176.600 -0.080 0.000 0.994 177 E CA 1.373 57.740 56.400 -0.055 0.000 0.801 177 E CB -0.185 29.512 29.700 -0.005 0.000 0.743 177 E HN 0.401 nan 8.360 nan 0.000 0.453 178 V N 0.464 120.336 119.914 -0.071 0.000 2.379 178 V HA -0.177 3.947 4.120 0.006 0.000 0.245 178 V C 2.180 178.327 176.094 0.090 0.000 1.044 178 V CA 1.415 63.720 62.300 0.008 0.000 1.036 178 V CB -0.689 31.151 31.823 0.029 0.000 0.664 178 V HN 0.177 nan 8.190 nan 0.000 0.453 179 F N -0.366 119.414 119.950 -0.284 0.000 2.113 179 F HA -0.187 4.343 4.527 0.005 0.000 0.297 179 F C 2.867 178.499 175.800 -0.280 0.000 1.103 179 F CA 0.967 58.786 58.000 -0.300 0.000 1.248 179 F CB -0.251 38.528 39.000 -0.369 0.000 0.999 179 F HN 0.090 nan 8.300 nan 0.000 0.475 180 Q N 0.508 120.190 119.800 -0.196 0.000 2.248 180 Q HA -0.252 4.092 4.340 0.006 0.000 0.208 180 Q C 1.846 177.782 176.000 -0.106 0.000 0.984 180 Q CA 1.454 57.121 55.803 -0.227 0.000 0.875 180 Q CB -0.431 28.087 28.738 -0.368 0.000 0.910 180 Q HN 0.568 nan 8.270 nan 0.000 0.433 181 E N -0.065 120.089 120.200 -0.077 0.000 2.060 181 E HA -0.146 4.207 4.350 0.006 0.000 0.189 181 E C 1.439 178.012 176.600 -0.045 0.000 0.974 181 E CA 0.503 56.877 56.400 -0.044 0.000 0.808 181 E CB 0.186 29.869 29.700 -0.029 0.000 0.768 181 E HN 0.094 nan 8.360 nan 0.000 0.453 182 E N -0.769 119.395 120.200 -0.060 0.000 2.409 182 E HA -0.065 4.288 4.350 0.006 0.000 0.198 182 E C 0.905 177.457 176.600 -0.080 0.000 1.024 182 E CA 1.060 57.416 56.400 -0.075 0.000 0.861 182 E CB 0.139 29.770 29.700 -0.115 0.000 0.788 182 E HN 0.455 nan 8.360 nan 0.000 0.521 183 G N -0.712 108.043 108.800 -0.075 0.000 2.218 183 G HA2 -0.246 3.717 3.960 0.006 0.000 0.216 183 G HA3 -0.246 3.717 3.960 0.006 0.000 0.216 183 G C 0.114 174.985 174.900 -0.048 0.000 0.994 183 G CA 0.082 45.152 45.100 -0.051 0.000 0.637 183 G HN 0.197 nan 8.290 nan 0.000 0.505 184 L N 2.221 123.373 121.223 -0.118 0.000 2.490 184 L HA 0.322 4.665 4.340 0.006 0.000 0.274 184 L C 1.158 178.045 176.870 0.029 0.000 1.201 184 L CA -0.671 54.110 54.840 -0.099 0.000 0.869 184 L CB 0.456 42.270 42.059 -0.407 0.000 1.123 184 L HN 0.309 nan 8.230 nan 0.000 0.484 185 H N 2.637 121.715 119.070 0.014 0.000 2.525 185 H HA 0.385 4.944 4.556 0.006 0.000 0.339 185 H C -0.725 174.657 175.328 0.090 0.000 1.109 185 H CA -0.283 55.791 56.048 0.044 0.000 1.352 185 H CB 1.465 31.250 29.762 0.040 0.000 1.461 185 H HN 0.746 nan 8.280 nan 0.000 0.533 186 T N 1.149 115.477 114.554 -0.377 0.000 2.901 186 T HA 0.562 4.916 4.350 0.006 0.000 0.293 186 T C -0.803 173.786 174.700 -0.186 0.000 1.084 186 T CA -1.092 60.952 62.100 -0.093 0.000 1.008 186 T CB 1.499 70.365 68.868 -0.003 0.000 1.170 186 T HN 0.440 nan 8.240 nan 0.000 0.509 187 S N 1.235 116.965 115.700 0.050 0.000 2.647 187 S HA 0.585 5.059 4.470 0.006 0.000 0.300 187 S C -0.392 174.267 174.600 0.098 0.000 1.129 187 S CA -0.843 57.413 58.200 0.094 0.000 1.029 187 S CB 0.599 63.890 63.200 0.151 0.000 1.007 187 S HN 0.635 nan 8.310 nan 0.000 0.484 188 I N 2.384 123.015 120.570 0.102 0.000 2.797 188 I HA 0.526 4.699 4.170 0.006 0.000 0.310 188 I C -0.468 175.778 176.117 0.215 0.000 0.990 188 I CA -0.808 60.577 61.300 0.142 0.000 1.228 188 I CB 0.350 38.414 38.000 0.107 0.000 1.406 188 I HN 0.750 nan 8.210 nan 0.000 0.534 189 Y N 2.309 122.584 120.300 -0.042 0.000 2.246 189 Y HA 0.285 4.838 4.550 0.005 0.000 0.315 189 Y C -0.732 174.956 175.900 -0.354 0.000 1.251 189 Y CA -1.088 56.949 58.100 -0.104 0.000 1.212 189 Y CB 0.888 39.338 38.460 -0.016 0.000 1.277 189 Y HN 0.665 nan 8.280 nan 0.000 0.398 190 S N 5.042 120.222 115.700 -0.866 0.000 2.568 190 S HA 0.969 5.443 4.470 0.006 0.000 0.302 190 S C -1.046 173.107 174.600 -0.746 0.000 1.082 190 S CA -0.586 56.994 58.200 -1.033 0.000 1.009 190 S CB 2.177 64.916 63.200 -0.768 0.000 1.069 190 S HN 0.797 nan 8.310 nan 0.000 0.500 191 F N -1.422 118.191 119.950 -0.562 0.000 2.641 191 F HA 0.595 5.125 4.527 0.006 0.000 0.308 191 F C -1.254 174.424 175.800 -0.203 0.000 1.105 191 F CA -1.048 56.737 58.000 -0.358 0.000 0.964 191 F CB 1.007 39.814 39.000 -0.322 0.000 1.294 191 F HN 0.466 nan 8.300 nan 0.000 0.442 192 D N 2.425 122.852 120.400 0.046 0.000 2.295 192 D HA 0.104 4.747 4.640 0.006 0.000 0.248 192 D C 0.544 176.944 176.300 0.166 0.000 1.154 192 D CA 0.098 54.114 54.000 0.025 0.000 0.857 192 D CB 1.512 42.317 40.800 0.008 0.000 1.117 192 D HN 0.958 nan 8.370 nan 0.000 0.468 193 E N 1.152 121.448 120.200 0.160 0.000 2.489 193 E HA -0.024 4.330 4.350 0.006 0.000 0.193 193 E C 0.683 177.348 176.600 0.108 0.000 1.057 193 E CA 0.242 56.769 56.400 0.211 0.000 0.866 193 E CB 0.206 30.055 29.700 0.248 0.000 0.916 193 E HN 0.167 nan 8.360 nan 0.000 0.500 194 T N 0.613 115.211 114.554 0.073 0.000 2.985 194 T HA 0.002 4.355 4.350 0.006 0.000 0.266 194 T C 0.762 175.488 174.700 0.042 0.000 1.076 194 T CA 0.565 62.694 62.100 0.050 0.000 1.135 194 T CB 0.172 69.061 68.868 0.036 0.000 0.890 194 T HN 0.075 nan 8.240 nan 0.000 0.480 195 K N 1.503 121.931 120.400 0.047 0.000 2.836 195 K HA 0.336 4.659 4.320 0.006 0.000 0.300 195 K C -0.361 176.259 176.600 0.034 0.000 1.004 195 K CA -0.510 55.798 56.287 0.035 0.000 1.140 195 K CB -0.160 32.358 32.500 0.030 0.000 1.458 195 K HN -0.037 nan 8.250 nan 0.000 0.550 196 D N 1.240 121.654 120.400 0.023 0.000 2.308 196 D HA 0.212 4.856 4.640 0.006 0.000 0.251 196 D C -0.271 176.029 176.300 0.001 0.000 1.127 196 D CA -0.069 53.938 54.000 0.011 0.000 0.876 196 D CB 0.466 41.270 40.800 0.006 0.000 1.176 196 D HN 0.155 nan 8.370 nan 0.000 0.446 197 L N 2.446 123.656 121.223 -0.020 0.000 2.261 197 L HA 0.148 4.492 4.340 0.006 0.000 0.289 197 L C 0.775 177.591 176.870 -0.089 0.000 1.059 197 L CA -0.333 54.461 54.840 -0.076 0.000 0.816 197 L CB 0.758 42.756 42.059 -0.103 0.000 1.191 197 L HN 0.258 nan 8.230 nan 0.000 0.431 198 D N 4.688 125.030 120.400 -0.097 0.000 2.741 198 D HA 0.097 4.740 4.640 0.006 0.000 0.233 198 D C 1.302 177.532 176.300 -0.116 0.000 1.160 198 D CA -0.145 53.812 54.000 -0.071 0.000 1.003 198 D CB 0.544 41.326 40.800 -0.029 0.000 1.064 198 D HN 0.527 nan 8.370 nan 0.000 0.503 199 L N 0.795 121.934 121.223 -0.141 0.000 2.261 199 L HA -0.172 4.172 4.340 0.006 0.000 0.216 199 L C 2.155 178.943 176.870 -0.137 0.000 1.114 199 L CA 0.819 55.556 54.840 -0.170 0.000 0.777 199 L CB -0.161 41.813 42.059 -0.140 0.000 0.910 199 L HN 0.206 nan 8.230 nan 0.000 0.440 200 E N 0.417 120.563 120.200 -0.090 0.000 2.076 200 E HA -0.211 4.143 4.350 0.006 0.000 0.190 200 E C 1.760 178.295 176.600 -0.110 0.000 0.979 200 E CA 1.062 57.414 56.400 -0.081 0.000 0.807 200 E CB 0.028 29.724 29.700 -0.007 0.000 0.761 200 E HN 0.315 nan 8.360 nan 0.000 0.454 201 D N -0.043 120.314 120.400 -0.072 0.000 2.084 201 D HA -0.136 4.507 4.640 0.006 0.000 0.194 201 D C 1.921 178.145 176.300 -0.128 0.000 0.990 201 D CA 1.389 55.349 54.000 -0.066 0.000 0.826 201 D CB -0.212 40.595 40.800 0.010 0.000 0.971 201 D HN 0.277 nan 8.370 nan 0.000 0.453 202 I N 0.105 120.638 120.570 -0.063 0.000 2.068 202 I HA -0.334 3.840 4.170 0.006 0.000 0.238 202 I C 2.591 178.599 176.117 -0.182 0.000 1.046 202 I CA 1.089 62.366 61.300 -0.038 0.000 1.306 202 I CB -0.669 37.300 38.000 -0.051 0.000 1.023 202 I HN -0.036 nan 8.210 nan 0.000 0.399 203 V N 0.692 120.485 119.914 -0.201 0.000 2.380 203 V HA -0.307 3.817 4.120 0.006 0.000 0.251 203 V C 2.576 178.480 176.094 -0.318 0.000 1.063 203 V CA 1.973 64.109 62.300 -0.274 0.000 1.055 203 V CB -0.893 30.686 31.823 -0.408 0.000 0.657 203 V HN 0.379 nan 8.190 nan 0.000 0.455 204 R N 0.019 120.347 120.500 -0.287 0.000 2.090 204 R HA -0.079 4.265 4.340 0.006 0.000 0.228 204 R C 2.254 178.438 176.300 -0.193 0.000 1.110 204 R CA 1.355 57.329 56.100 -0.211 0.000 0.973 204 R CB -0.380 29.840 30.300 -0.132 0.000 0.869 204 R HN 0.592 nan 8.270 nan 0.000 0.440 205 N N 0.917 119.455 118.700 -0.270 0.000 2.188 205 N HA -0.123 4.620 4.740 0.006 0.000 0.184 205 N C 1.829 177.201 175.510 -0.230 0.000 1.018 205 N CA 1.031 53.894 53.050 -0.311 0.000 0.858 205 N CB -0.086 38.017 38.487 -0.640 0.000 0.989 205 N HN 0.143 nan 8.380 nan 0.000 0.426 206 I N 1.705 122.136 120.570 -0.233 0.000 2.208 206 I HA -0.252 3.921 4.170 0.006 0.000 0.245 206 I C 2.321 178.361 176.117 -0.128 0.000 1.097 206 I CA 1.211 62.409 61.300 -0.171 0.000 1.363 206 I CB -1.081 36.802 38.000 -0.195 0.000 1.051 206 I HN 0.239 nan 8.210 nan 0.000 0.413 207 Q N 0.130 119.833 119.800 -0.163 0.000 2.291 207 Q HA -0.138 4.205 4.340 0.006 0.000 0.206 207 Q C 2.224 178.263 176.000 0.064 0.000 0.976 207 Q CA 1.518 57.298 55.803 -0.039 0.000 0.875 207 Q CB 0.125 28.828 28.738 -0.058 0.000 0.927 207 Q HN 0.566 nan 8.270 nan 0.000 0.450 208 A N 0.014 122.829 122.820 -0.008 0.000 1.861 208 A HA -0.055 4.269 4.320 0.006 0.000 0.212 208 A C 1.783 179.376 177.584 0.015 0.000 1.199 208 A CA 0.862 52.897 52.037 -0.003 0.000 0.613 208 A CB -0.641 18.334 19.000 -0.042 0.000 0.846 208 A HN 0.492 nan 8.150 nan 0.000 0.446 209 S N 0.424 116.128 115.700 0.007 0.000 2.465 209 S HA 0.046 4.519 4.470 0.006 0.000 0.215 209 S C 0.308 174.931 174.600 0.039 0.000 1.438 209 S CA 0.138 58.355 58.200 0.027 0.000 1.223 209 S CB -0.461 62.753 63.200 0.023 0.000 0.636 209 S HN 0.445 nan 8.310 nan 0.000 0.421 210 E N 0.372 120.596 120.200 0.039 0.000 2.283 210 E HA 0.385 4.738 4.350 0.006 0.000 0.267 210 E C 1.105 177.684 176.600 -0.035 0.000 1.045 210 E CA -0.796 55.601 56.400 -0.005 0.000 0.884 210 E CB 0.460 30.172 29.700 0.019 0.000 1.106 210 E HN 0.413 nan 8.360 nan 0.000 0.408 211 R N -0.022 120.365 120.500 -0.188 0.000 2.236 211 R HA 0.096 4.439 4.340 0.006 0.000 0.208 211 R C 0.236 176.328 176.300 -0.346 0.000 1.036 211 R CA 0.235 56.124 56.100 -0.351 0.000 1.001 211 R CB -0.107 29.916 30.300 -0.461 0.000 0.896 211 R HN 0.165 nan 8.270 nan 0.000 0.464 212 V N 1.873 121.570 119.914 -0.362 0.000 2.384 212 V HA 0.267 4.391 4.120 0.006 0.000 0.287 212 V C -0.133 175.861 176.094 -0.167 0.000 1.020 212 V CA -0.736 61.303 62.300 -0.434 0.000 0.850 212 V CB 2.128 33.455 31.823 -0.827 0.000 0.987 212 V HN -0.243 nan 8.190 nan 0.000 0.436 213 V N 5.985 125.807 119.914 -0.154 0.000 2.409 213 V HA 0.490 4.614 4.120 0.006 0.000 0.291 213 V C -0.195 175.945 176.094 0.076 0.000 1.020 213 V CA -0.581 61.669 62.300 -0.084 0.000 0.848 213 V CB 1.768 33.419 31.823 -0.286 0.000 0.990 213 V HN 0.588 nan 8.190 nan 0.000 0.430 214 I N 5.890 126.492 120.570 0.053 0.000 2.331 214 I HA 0.511 4.684 4.170 0.006 0.000 0.292 214 I C 0.017 176.183 176.117 0.082 0.000 0.998 214 I CA -0.049 61.277 61.300 0.045 0.000 1.267 214 I CB 1.173 39.104 38.000 -0.115 0.000 1.386 214 I HN 0.550 nan 8.210 nan 0.000 0.476 215 M N 5.372 125.047 119.600 0.125 0.000 2.662 215 M HA 0.580 5.063 4.480 0.006 0.000 0.310 215 M C -0.891 175.469 176.300 0.099 0.000 1.204 215 M CA -0.577 54.807 55.300 0.140 0.000 0.891 215 M CB 2.905 35.615 32.600 0.184 0.000 1.732 215 M HN 0.595 nan 8.290 nan 0.000 0.467 216 c N 2.047 120.716 118.600 0.114 0.000 2.947 216 c HA 0.914 5.487 4.570 0.006 0.000 0.401 216 c C -1.309 172.844 174.090 0.106 0.000 1.019 216 c CA 0.123 56.500 56.329 0.082 0.000 1.230 216 c CB 0.161 42.680 42.510 0.015 0.000 1.644 216 c HN 1.118 nan 8.230 nan 0.000 0.523 217 A N 3.379 126.270 122.820 0.118 0.000 2.410 217 A HA 0.799 5.123 4.320 0.006 0.000 0.300 217 A C -0.361 177.304 177.584 0.136 0.000 1.077 217 A CA 0.211 52.326 52.037 0.130 0.000 0.610 217 A CB -0.023 19.101 19.000 0.207 0.000 1.371 217 A HN 2.184 nan 8.150 nan 0.000 0.510 218 S N 0.527 116.308 115.700 0.135 0.000 2.546 218 S HA 0.305 4.779 4.470 0.006 0.000 0.290 218 S C 1.258 175.932 174.600 0.123 0.000 1.290 218 S CA 0.566 58.839 58.200 0.121 0.000 1.069 218 S CB 1.052 64.316 63.200 0.106 0.000 0.846 218 S HN 2.025 nan 8.310 nan 0.000 0.495 219 S N 2.519 118.291 115.700 0.120 0.000 2.414 219 S HA -0.277 4.196 4.470 0.006 0.000 0.241 219 S C 1.157 175.832 174.600 0.125 0.000 1.079 219 S CA 2.318 60.593 58.200 0.125 0.000 1.087 219 S CB -0.878 62.388 63.200 0.110 0.000 0.927 219 S HN 0.875 nan 8.310 nan 0.000 0.456 220 D N -0.216 120.245 120.400 0.102 0.000 2.144 220 D HA 0.001 4.644 4.640 0.006 0.000 0.200 220 D C 2.161 178.513 176.300 0.087 0.000 0.978 220 D CA 1.503 55.556 54.000 0.089 0.000 0.833 220 D CB -0.676 40.164 40.800 0.066 0.000 0.961 220 D HN 0.410 nan 8.370 nan 0.000 0.470 221 T N 0.435 115.049 114.554 0.099 0.000 2.821 221 T HA -0.089 4.265 4.350 0.006 0.000 0.267 221 T C 1.813 176.567 174.700 0.090 0.000 1.046 221 T CA 0.435 62.594 62.100 0.099 0.000 1.139 221 T CB -0.121 68.851 68.868 0.173 0.000 0.871 221 T HN 0.025 nan 8.240 nan 0.000 0.454 222 I N 1.065 121.701 120.570 0.110 0.000 2.286 222 I HA -0.065 4.108 4.170 0.006 0.000 0.248 222 I C 2.478 178.619 176.117 0.039 0.000 1.115 222 I CA 1.091 62.436 61.300 0.074 0.000 1.392 222 I CB -0.532 37.512 38.000 0.072 0.000 1.065 222 I HN 0.106 nan 8.210 nan 0.000 0.418 223 R N 0.010 120.588 120.500 0.129 0.000 2.073 223 R HA -0.152 4.192 4.340 0.006 0.000 0.234 223 R C 2.417 178.762 176.300 0.076 0.000 1.134 223 R CA 1.800 58.028 56.100 0.213 0.000 0.952 223 R CB -0.202 30.233 30.300 0.225 0.000 0.850 223 R HN 0.286 nan 8.270 nan 0.000 0.433 224 S N 1.046 116.761 115.700 0.024 0.000 2.392 224 S HA -0.221 4.252 4.470 0.006 0.000 0.225 224 S C 1.973 176.537 174.600 -0.061 0.000 1.041 224 S CA 1.886 60.065 58.200 -0.035 0.000 1.100 224 S CB -0.431 62.743 63.200 -0.044 0.000 1.029 224 S HN 0.297 nan 8.310 nan 0.000 0.424 225 I N 1.430 121.957 120.570 -0.072 0.000 2.181 225 I HA -0.296 3.877 4.170 0.006 0.000 0.247 225 I C 2.448 178.479 176.117 -0.144 0.000 1.081 225 I CA 1.161 62.400 61.300 -0.102 0.000 1.340 225 I CB -0.367 37.593 38.000 -0.066 0.000 1.036 225 I HN 0.286 nan 8.210 nan 0.000 0.417 226 M N -0.248 119.256 119.600 -0.161 0.000 2.149 226 M HA -0.200 4.284 4.480 0.006 0.000 0.261 226 M C 2.392 178.623 176.300 -0.114 0.000 1.064 226 M CA 1.887 57.041 55.300 -0.243 0.000 1.102 226 M CB -1.133 31.345 32.600 -0.203 0.000 1.369 226 M HN 0.277 nan 8.290 nan 0.000 0.408 227 L N -1.152 120.046 121.223 -0.043 0.000 2.005 227 L HA -0.181 4.162 4.340 0.006 0.000 0.207 227 L C 2.484 179.378 176.870 0.041 0.000 1.072 227 L CA 0.798 55.637 54.840 -0.002 0.000 0.744 227 L CB -0.813 41.207 42.059 -0.064 0.000 0.895 227 L HN 0.052 nan 8.230 nan 0.000 0.433 228 V N 0.274 120.180 119.914 -0.014 0.000 2.255 228 V HA -0.340 3.784 4.120 0.006 0.000 0.247 228 V C 2.801 178.916 176.094 0.035 0.000 1.051 228 V CA 1.938 64.247 62.300 0.016 0.000 1.018 228 V CB -1.069 30.723 31.823 -0.052 0.000 0.641 228 V HN 0.500 nan 8.190 nan 0.000 0.445 229 A N -0.243 122.527 122.820 -0.085 0.000 1.873 229 A HA -0.356 3.967 4.320 0.006 0.000 0.218 229 A C 2.121 179.698 177.584 -0.010 0.000 1.193 229 A CA 2.623 54.593 52.037 -0.112 0.000 0.629 229 A CB -1.003 17.844 19.000 -0.256 0.000 0.826 229 A HN 0.789 nan 8.150 nan 0.000 0.447 230 H N -0.112 118.891 119.070 -0.112 0.000 2.289 230 H HA -0.209 4.351 4.556 0.006 0.000 0.294 230 H C 2.166 177.488 175.328 -0.010 0.000 1.095 230 H CA 2.442 58.445 56.048 -0.075 0.000 1.256 230 H CB -0.323 29.382 29.762 -0.095 0.000 1.359 230 H HN 0.458 nan 8.280 nan 0.000 0.487 231 R N -0.616 119.830 120.500 -0.090 0.000 2.139 231 R HA -0.173 4.170 4.340 0.006 0.000 0.243 231 R C 1.700 177.921 176.300 -0.131 0.000 1.145 231 R CA 1.901 57.922 56.100 -0.132 0.000 0.976 231 R CB -0.331 29.979 30.300 0.017 0.000 0.866 231 R HN 0.640 nan 8.270 nan 0.000 0.449 232 H N -1.485 117.505 119.070 -0.134 0.000 2.547 232 H HA 0.073 4.633 4.556 0.006 0.000 0.266 232 H C 0.917 176.193 175.328 -0.087 0.000 0.988 232 H CA 0.558 56.549 56.048 -0.096 0.000 1.147 232 H CB 0.601 30.315 29.762 -0.081 0.000 1.365 232 H HN 0.592 nan 8.280 nan 0.000 0.589 233 G N 1.414 110.191 108.800 -0.038 0.000 2.160 233 G HA2 -0.329 3.635 3.960 0.006 0.000 0.251 233 G HA3 -0.329 3.635 3.960 0.006 0.000 0.251 233 G C 1.060 176.004 174.900 0.074 0.000 1.008 233 G CA 0.625 45.705 45.100 -0.032 0.000 0.724 233 G HN 0.363 nan 8.290 nan 0.000 0.514 234 M N 0.741 120.397 119.600 0.093 0.000 2.562 234 M HA 0.081 4.564 4.480 0.006 0.000 0.257 234 M C 2.128 178.605 176.300 0.296 0.000 1.099 234 M CA 1.325 56.729 55.300 0.174 0.000 1.099 234 M CB -0.234 32.316 32.600 -0.083 0.000 1.427 234 M HN 0.537 nan 8.290 nan 0.000 0.489 235 T N -0.925 113.726 114.554 0.162 0.000 2.715 235 T HA 0.237 4.590 4.350 0.006 0.000 0.320 235 T C 0.632 175.430 174.700 0.164 0.000 1.046 235 T CA -0.167 62.025 62.100 0.152 0.000 0.983 235 T CB 0.576 69.486 68.868 0.069 0.000 1.183 235 T HN 0.522 nan 8.240 nan 0.000 0.522 236 S N -1.488 114.284 115.700 0.121 0.000 3.488 236 S HA 0.046 4.519 4.470 0.006 0.000 0.492 236 S C 1.352 176.014 174.600 0.104 0.000 0.779 236 S CA 0.517 58.773 58.200 0.094 0.000 1.378 236 S CB -2.221 61.022 63.200 0.072 0.000 0.924 236 S HN 2.839 nan 8.310 nan 0.000 0.719 237 G N 2.818 111.681 108.800 0.104 0.000 2.562 237 G HA2 -0.437 3.526 3.960 0.006 0.000 0.241 237 G HA3 -0.437 3.526 3.960 0.006 0.000 0.241 237 G C 0.631 175.573 174.900 0.069 0.000 1.120 237 G CA 1.283 46.435 45.100 0.087 0.000 0.673 237 G HN 0.854 nan 8.290 nan 0.000 0.519 238 D N -0.258 120.197 120.400 0.091 0.000 2.088 238 D HA 0.117 4.761 4.640 0.006 0.000 0.191 238 D C 0.835 177.035 176.300 -0.167 0.000 0.992 238 D CA 1.520 55.515 54.000 -0.008 0.000 0.831 238 D CB -0.050 40.828 40.800 0.130 0.000 0.973 238 D HN 0.528 nan 8.370 nan 0.000 0.447 239 Y N -1.048 119.254 120.300 0.004 0.000 2.487 239 Y HA 0.630 5.184 4.550 0.006 0.000 0.337 239 Y C -0.127 175.685 175.900 -0.146 0.000 1.076 239 Y CA -1.640 56.363 58.100 -0.163 0.000 1.115 239 Y CB 1.779 40.040 38.460 -0.332 0.000 1.235 239 Y HN -0.185 nan 8.280 nan 0.000 0.468 240 A N 3.240 125.962 122.820 -0.164 0.000 2.412 240 A HA 0.618 4.941 4.320 0.006 0.000 0.334 240 A C -1.300 176.230 177.584 -0.090 0.000 1.419 240 A CA -0.460 51.520 52.037 -0.094 0.000 0.930 240 A CB -0.812 18.065 19.000 -0.205 0.000 1.149 240 A HN 0.548 nan 8.150 nan 0.000 0.515 241 F N 1.265 121.206 119.950 -0.015 0.000 2.389 241 F HA 0.676 5.207 4.527 0.006 0.000 0.337 241 F C 0.075 175.815 175.800 -0.101 0.000 1.112 241 F CA 0.144 58.149 58.000 0.008 0.000 1.192 241 F CB 0.825 39.781 39.000 -0.074 0.000 1.185 241 F HN 0.465 nan 8.300 nan 0.000 0.552 242 F N 0.909 120.934 119.950 0.125 0.000 2.643 242 F HA 0.470 5.001 4.527 0.006 0.000 0.314 242 F C -0.684 175.152 175.800 0.060 0.000 1.096 242 F CA -1.059 56.985 58.000 0.073 0.000 0.953 242 F CB 2.150 41.178 39.000 0.046 0.000 1.345 242 F HN 0.497 nan 8.300 nan 0.000 0.468 243 N N 0.968 119.808 118.700 0.233 0.000 2.516 243 N HA 0.331 5.075 4.740 0.006 0.000 0.268 243 N C -2.078 173.496 175.510 0.107 0.000 1.096 243 N CA -0.406 52.727 53.050 0.139 0.000 0.954 243 N CB 1.409 39.954 38.487 0.097 0.000 1.676 243 N HN 0.357 nan 8.380 nan 0.000 0.490 244 I N 1.179 121.781 120.570 0.054 0.000 2.342 244 I HA 0.294 4.467 4.170 0.006 0.000 0.291 244 I C 0.148 176.283 176.117 0.029 0.000 1.010 244 I CA 0.098 61.402 61.300 0.007 0.000 1.308 244 I CB 0.883 38.832 38.000 -0.084 0.000 1.400 244 I HN 0.385 nan 8.210 nan 0.000 0.488 245 E N 6.931 127.150 120.200 0.032 0.000 2.923 245 E HA 0.248 4.601 4.350 0.006 0.000 0.266 245 E C 0.361 176.940 176.600 -0.035 0.000 1.157 245 E CA -0.037 56.416 56.400 0.088 0.000 0.795 245 E CB 1.097 30.925 29.700 0.214 0.000 1.454 245 E HN 0.576 nan 8.360 nan 0.000 0.386 246 L N 0.194 121.250 121.223 -0.279 0.000 2.395 246 L HA 0.060 4.404 4.340 0.006 0.000 0.218 246 L C 1.044 177.469 176.870 -0.741 0.000 1.130 246 L CA 0.989 55.434 54.840 -0.659 0.000 0.826 246 L CB -0.109 41.297 42.059 -1.089 0.000 0.941 246 L HN 0.245 nan 8.230 nan 0.000 0.451 247 F N -2.598 117.494 119.950 0.237 0.000 2.463 247 F HA 0.180 4.710 4.527 0.005 0.000 0.271 247 F C 1.202 177.265 175.800 0.439 0.000 0.888 247 F CA -0.815 57.353 58.000 0.280 0.000 1.149 247 F CB -0.502 38.662 39.000 0.273 0.000 1.071 247 F HN -0.173 nan 8.300 nan 0.000 0.802 248 N N 1.899 120.942 118.700 0.572 0.000 2.427 248 N HA -0.048 4.696 4.740 0.006 0.000 0.269 248 N C 1.241 176.843 175.510 0.153 0.000 1.235 248 N CA 0.735 54.004 53.050 0.364 0.000 0.934 248 N CB 1.131 39.781 38.487 0.271 0.000 1.121 248 N HN 0.298 nan 8.380 nan 0.000 0.480 249 S N 2.076 117.758 115.700 -0.030 0.000 2.402 249 S HA -0.118 4.355 4.470 0.006 0.000 0.229 249 S C 1.554 175.825 174.600 -0.548 0.000 1.021 249 S CA 1.051 58.823 58.200 -0.713 0.000 0.974 249 S CB -0.201 62.855 63.200 -0.240 0.000 0.800 249 S HN 0.507 nan 8.310 nan 0.000 0.484 250 S N 1.405 116.982 115.700 -0.206 0.000 2.500 250 S HA 0.054 4.527 4.470 0.006 0.000 0.239 250 S C 1.791 176.326 174.600 -0.108 0.000 0.989 250 S CA 0.992 59.111 58.200 -0.136 0.000 0.951 250 S CB -0.353 62.817 63.200 -0.050 0.000 0.759 250 S HN 0.579 nan 8.310 nan 0.000 0.523 251 S N 0.515 116.161 115.700 -0.090 0.000 2.502 251 S HA 0.138 4.612 4.470 0.006 0.000 0.228 251 S C 1.331 175.984 174.600 0.088 0.000 1.061 251 S CA -0.061 58.160 58.200 0.034 0.000 0.935 251 S CB -0.076 63.204 63.200 0.134 0.000 0.809 251 S HN 0.837 nan 8.310 nan 0.000 0.510 252 Y N 0.906 121.258 120.300 0.087 0.000 2.457 252 Y HA 0.601 5.155 4.550 0.006 0.000 0.263 252 Y C 0.802 176.741 175.900 0.064 0.000 1.164 252 Y CA -0.930 57.220 58.100 0.083 0.000 1.274 252 Y CB -0.801 37.708 38.460 0.083 0.000 1.097 252 Y HN 0.034 nan 8.280 nan 0.000 0.523 253 G N 1.134 109.844 108.800 -0.150 0.000 2.432 253 G HA2 0.123 4.087 3.960 0.006 0.000 0.257 253 G HA3 0.123 4.087 3.960 0.006 0.000 0.257 253 G C -1.042 173.835 174.900 -0.039 0.000 1.238 253 G CA -0.350 44.684 45.100 -0.109 0.000 0.838 253 G HN 0.382 nan 8.290 nan 0.000 0.547 254 D N 0.180 120.574 120.400 -0.010 0.000 2.601 254 D HA 0.286 4.929 4.640 0.006 0.000 0.229 254 D C 1.501 177.719 176.300 -0.137 0.000 1.140 254 D CA 2.012 56.002 54.000 -0.017 0.000 0.862 254 D CB 0.268 41.068 40.800 0.000 0.000 1.192 254 D HN 1.130 nan 8.370 nan 0.000 0.480 255 G N 2.196 110.862 108.800 -0.224 0.000 2.137 255 G HA2 -0.317 3.646 3.960 0.006 0.000 0.237 255 G HA3 -0.317 3.646 3.960 0.006 0.000 0.237 255 G C 1.128 175.608 174.900 -0.701 0.000 1.002 255 G CA 1.093 45.798 45.100 -0.658 0.000 0.702 255 G HN 0.956 nan 8.290 nan 0.000 0.515 256 S N -0.369 115.139 115.700 -0.319 0.000 2.407 256 S HA -0.213 4.260 4.470 0.006 0.000 0.235 256 S C 2.064 176.542 174.600 -0.204 0.000 1.036 256 S CA 1.986 60.113 58.200 -0.123 0.000 1.013 256 S CB -0.874 62.423 63.200 0.162 0.000 0.820 256 S HN 1.286 nan 8.310 nan 0.000 0.476 257 W N 1.717 122.802 121.300 -0.358 0.000 2.595 257 W HA 0.354 5.018 4.660 0.006 0.000 0.257 257 W C 0.734 177.034 176.519 -0.366 0.000 1.267 257 W CA -0.214 56.678 57.345 -0.755 0.000 1.300 257 W CB -0.583 28.196 29.460 -1.135 0.000 1.120 257 W HN 0.224 nan 8.180 nan 0.000 0.618 258 K N 1.671 121.675 120.400 -0.661 0.000 2.258 258 K HA 0.069 4.393 4.320 0.006 0.000 0.264 258 K C 0.834 177.316 176.600 -0.195 0.000 1.007 258 K CA 0.070 56.084 56.287 -0.455 0.000 0.941 258 K CB 0.642 32.686 32.500 -0.760 0.000 0.966 258 K HN -0.200 nan 8.250 nan 0.000 0.480 259 R N 1.300 121.751 120.500 -0.082 0.000 2.425 259 R HA 0.087 4.431 4.340 0.006 0.000 0.299 259 R C 0.111 176.401 176.300 -0.015 0.000 0.830 259 R CA 0.527 56.605 56.100 -0.037 0.000 1.052 259 R CB 0.723 31.031 30.300 0.014 0.000 1.747 259 R HN 1.026 nan 8.270 nan 0.000 0.472 260 G N 2.394 111.183 108.800 -0.017 0.000 2.249 260 G HA2 -0.292 3.671 3.960 0.006 0.000 0.273 260 G HA3 -0.292 3.671 3.960 0.006 0.000 0.273 260 G C -0.273 174.637 174.900 0.017 0.000 1.036 260 G CA 1.107 46.205 45.100 -0.004 0.000 0.824 260 G HN 0.350 nan 8.290 nan 0.000 0.504 261 D N -0.856 119.570 120.400 0.043 0.000 2.392 261 D HA 0.462 5.106 4.640 0.006 0.000 0.246 261 D C 1.815 178.134 176.300 0.031 0.000 1.013 261 D CA -0.513 53.518 54.000 0.051 0.000 0.993 261 D CB 0.719 41.583 40.800 0.107 0.000 1.219 261 D HN 0.168 nan 8.370 nan 0.000 0.538 262 K N 0.475 120.844 120.400 -0.050 0.000 2.209 262 K HA -0.154 4.169 4.320 0.006 0.000 0.204 262 K C 1.175 177.688 176.600 -0.145 0.000 1.048 262 K CA 1.185 57.388 56.287 -0.141 0.000 0.940 262 K CB -0.238 32.102 32.500 -0.267 0.000 0.729 262 K HN 0.451 nan 8.250 nan 0.000 0.451 263 H N 1.359 120.469 119.070 0.067 0.000 2.529 263 H HA 0.013 4.572 4.556 0.006 0.000 0.277 263 H C 1.010 176.385 175.328 0.078 0.000 0.999 263 H CA 0.707 56.794 56.048 0.065 0.000 1.256 263 H CB -0.026 29.762 29.762 0.043 0.000 1.402 263 H HN 0.293 nan 8.280 nan 0.000 0.566 264 D N 0.870 121.397 120.400 0.212 0.000 2.263 264 D HA -0.219 4.425 4.640 0.006 0.000 0.193 264 D C 1.862 178.302 176.300 0.232 0.000 1.013 264 D CA 1.036 55.197 54.000 0.267 0.000 0.892 264 D CB -0.515 40.448 40.800 0.271 0.000 0.909 264 D HN 0.297 nan 8.370 nan 0.000 0.449 265 F N 1.206 121.170 119.950 0.024 0.000 2.098 265 F HA -0.043 4.488 4.527 0.006 0.000 0.294 265 F C 2.358 178.058 175.800 -0.168 0.000 1.107 265 F CA 1.476 59.430 58.000 -0.078 0.000 1.234 265 F CB -0.408 38.565 39.000 -0.044 0.000 1.002 265 F HN -0.106 nan 8.300 nan 0.000 0.472 266 E N 0.193 120.259 120.200 -0.222 0.000 2.058 266 E HA -0.218 4.135 4.350 0.006 0.000 0.194 266 E C 2.300 178.608 176.600 -0.486 0.000 0.997 266 E CA 1.278 57.444 56.400 -0.390 0.000 0.801 266 E CB -0.384 29.279 29.700 -0.061 0.000 0.746 266 E HN 0.434 nan 8.360 nan 0.000 0.450 267 A N 1.661 124.326 122.820 -0.258 0.000 1.873 267 A HA -0.290 4.033 4.320 0.006 0.000 0.218 267 A C 2.148 179.437 177.584 -0.492 0.000 1.193 267 A CA 2.082 53.973 52.037 -0.243 0.000 0.629 267 A CB -0.714 18.229 19.000 -0.095 0.000 0.826 267 A HN 0.283 nan 8.150 nan 0.000 0.447 268 K N -0.754 119.152 120.400 -0.824 0.000 2.160 268 K HA -0.224 4.100 4.320 0.006 0.000 0.206 268 K C 2.083 178.181 176.600 -0.836 0.000 1.047 268 K CA 1.619 57.026 56.287 -1.466 0.000 0.930 268 K CB -0.151 31.196 32.500 -1.921 0.000 0.720 268 K HN 0.576 nan 8.250 nan 0.000 0.450 269 Q N -0.276 119.084 119.800 -0.733 0.000 2.123 269 Q HA -0.093 4.250 4.340 0.006 0.000 0.199 269 Q C 2.147 177.901 176.000 -0.411 0.000 0.966 269 Q CA 1.361 56.804 55.803 -0.599 0.000 0.845 269 Q CB -0.099 28.180 28.738 -0.765 0.000 0.907 269 Q HN 0.429 nan 8.270 nan 0.000 0.439 270 A N 0.341 122.919 122.820 -0.403 0.000 1.872 270 A HA -0.148 4.175 4.320 0.006 0.000 0.214 270 A C 1.588 179.130 177.584 -0.071 0.000 1.187 270 A CA 0.881 52.803 52.037 -0.192 0.000 0.614 270 A CB -0.866 18.050 19.000 -0.139 0.000 0.826 270 A HN 0.289 nan 8.150 nan 0.000 0.442 271 Y N 1.952 122.096 120.300 -0.261 0.000 2.736 271 Y HA -0.127 4.426 4.550 0.006 0.000 0.298 271 Y C 2.622 178.442 175.900 -0.132 0.000 1.156 271 Y CA 0.593 58.598 58.100 -0.158 0.000 1.384 271 Y CB -0.875 37.541 38.460 -0.073 0.000 0.976 271 Y HN 0.475 nan 8.280 nan 0.000 0.556 272 S N -1.929 113.751 115.700 -0.033 0.000 2.555 272 S HA -0.076 4.398 4.470 0.006 0.000 0.230 272 S C 1.590 176.189 174.600 -0.003 0.000 0.978 272 S CA 0.718 58.898 58.200 -0.032 0.000 0.934 272 S CB -0.419 62.742 63.200 -0.064 0.000 0.766 272 S HN 0.406 nan 8.310 nan 0.000 0.533 273 S N -0.247 115.445 115.700 -0.014 0.000 2.733 273 S HA 0.389 4.863 4.470 0.006 0.000 0.247 273 S C 0.027 174.627 174.600 0.001 0.000 1.043 273 S CA -0.680 57.539 58.200 0.032 0.000 1.066 273 S CB -0.282 62.984 63.200 0.111 0.000 1.045 273 S HN 0.487 nan 8.310 nan 0.000 0.586 274 L N 2.570 123.736 121.223 -0.096 0.000 2.264 274 L HA 0.512 4.855 4.340 0.006 0.000 0.289 274 L C -0.897 175.873 176.870 -0.166 0.000 1.044 274 L CA -0.325 54.415 54.840 -0.166 0.000 0.807 274 L CB 1.310 43.135 42.059 -0.390 0.000 1.192 274 L HN 0.289 nan 8.230 nan 0.000 0.425 275 Q N 3.387 123.001 119.800 -0.311 0.000 2.312 275 Q HA 0.419 4.763 4.340 0.006 0.000 0.263 275 Q C -0.979 174.934 176.000 -0.145 0.000 0.995 275 Q CA -0.697 54.924 55.803 -0.304 0.000 0.853 275 Q CB 2.463 30.810 28.738 -0.652 0.000 1.300 275 Q HN 0.551 nan 8.270 nan 0.000 0.448 276 T N 1.371 115.931 114.554 0.009 0.000 2.859 276 T HA 0.424 4.777 4.350 0.006 0.000 0.281 276 T C -0.492 174.279 174.700 0.118 0.000 1.005 276 T CA -0.488 61.665 62.100 0.089 0.000 1.025 276 T CB 1.253 70.196 68.868 0.125 0.000 0.977 276 T HN 0.230 nan 8.240 nan 0.000 0.458 277 V N 2.962 122.947 119.914 0.118 0.000 2.398 277 V HA 0.746 4.870 4.120 0.006 0.000 0.286 277 V C 0.373 176.483 176.094 0.027 0.000 1.026 277 V CA -0.306 62.043 62.300 0.083 0.000 0.868 277 V CB 1.645 33.488 31.823 0.033 0.000 0.982 277 V HN 1.024 nan 8.190 nan 0.000 0.443 278 T N 4.367 118.929 114.554 0.013 0.000 2.754 278 T HA 0.598 4.952 4.350 0.006 0.000 0.296 278 T C -0.974 173.692 174.700 -0.056 0.000 1.205 278 T CA -0.538 61.485 62.100 -0.128 0.000 1.009 278 T CB 1.309 69.908 68.868 -0.448 0.000 1.368 278 T HN 0.380 nan 8.240 nan 0.000 0.509 279 L N 2.019 123.091 121.223 -0.251 0.000 2.436 279 L HA 0.450 4.793 4.340 0.006 0.000 0.265 279 L C 0.008 176.716 176.870 -0.270 0.000 1.168 279 L CA -0.701 53.953 54.840 -0.310 0.000 0.815 279 L CB 0.732 42.591 42.059 -0.333 0.000 1.109 279 L HN 0.462 nan 8.230 nan 0.000 0.462 280 L N 4.187 125.242 121.223 -0.280 0.000 2.449 280 L HA 0.260 4.603 4.340 0.006 0.000 0.255 280 L C 0.054 176.823 176.870 -0.169 0.000 1.167 280 L CA -0.114 54.609 54.840 -0.195 0.000 1.090 280 L CB -0.530 41.398 42.059 -0.218 0.000 1.385 280 L HN 0.372 nan 8.230 nan 0.000 0.411 281 R N 1.588 122.005 120.500 -0.138 0.000 2.442 281 R HA 0.338 4.682 4.340 0.006 0.000 0.291 281 R C 0.405 176.633 176.300 -0.121 0.000 1.069 281 R CA 0.217 56.236 56.100 -0.135 0.000 1.022 281 R CB 0.363 30.616 30.300 -0.079 0.000 0.976 281 R HN 0.667 nan 8.270 nan 0.000 0.443 282 T N -1.780 112.667 114.554 -0.178 0.000 2.922 282 T HA 0.724 5.077 4.350 0.006 0.000 0.281 282 T C 0.512 175.053 174.700 -0.265 0.000 1.005 282 T CA -0.729 61.276 62.100 -0.157 0.000 0.982 282 T CB 1.541 70.329 68.868 -0.133 0.000 1.158 282 T HN 0.411 nan 8.240 nan 0.000 0.566 283 V N -2.370 117.432 119.914 -0.187 0.000 3.203 283 V HA 0.967 5.090 4.120 0.006 0.000 0.305 283 V C -1.526 174.539 176.094 -0.048 0.000 1.361 283 V CA -1.360 60.821 62.300 -0.199 0.000 1.066 283 V CB 1.573 33.382 31.823 -0.024 0.000 1.085 283 V HN 1.511 nan 8.190 nan 0.000 0.456 284 K N -0.789 119.650 120.400 0.066 0.000 2.658 284 K HA 0.568 4.891 4.320 0.006 0.000 0.293 284 K C -2.957 173.730 176.600 0.145 0.000 1.026 284 K CA -1.025 55.309 56.287 0.079 0.000 0.871 284 K CB 1.134 33.656 32.500 0.036 0.000 1.524 284 K HN 0.302 nan 8.250 nan 0.000 0.400 285 P HA -0.280 nan 4.420 nan 0.000 0.216 285 P C 1.010 178.385 177.300 0.125 0.000 1.167 285 P CA 1.820 64.982 63.100 0.105 0.000 0.914 285 P CB 0.119 31.864 31.700 0.075 0.000 0.793 286 E N -1.698 118.576 120.200 0.123 0.000 2.097 286 E HA -0.250 4.103 4.350 0.006 0.000 0.196 286 E C 1.820 178.510 176.600 0.151 0.000 1.000 286 E CA 0.959 57.440 56.400 0.135 0.000 0.804 286 E CB -0.590 29.181 29.700 0.118 0.000 0.740 286 E HN 0.100 nan 8.360 nan 0.000 0.454 287 F N 1.863 121.822 119.950 0.016 0.000 2.202 287 F HA -0.195 4.336 4.527 0.006 0.000 0.301 287 F C 1.995 177.854 175.800 0.099 0.000 1.082 287 F CA 1.401 59.419 58.000 0.029 0.000 1.313 287 F CB 0.046 39.051 39.000 0.010 0.000 1.024 287 F HN 0.029 nan 8.300 nan 0.000 0.495 288 E N 0.628 120.867 120.200 0.065 0.000 2.072 288 E HA -0.200 4.153 4.350 0.006 0.000 0.191 288 E C 2.174 178.738 176.600 -0.060 0.000 0.985 288 E CA 1.232 57.623 56.400 -0.014 0.000 0.801 288 E CB -0.437 29.303 29.700 0.068 0.000 0.750 288 E HN 0.485 nan 8.360 nan 0.000 0.452 289 K N 0.258 120.669 120.400 0.020 0.000 2.009 289 K HA -0.160 4.163 4.320 0.006 0.000 0.210 289 K C 2.125 178.722 176.600 -0.004 0.000 1.049 289 K CA 1.328 57.653 56.287 0.064 0.000 0.929 289 K CB -0.430 32.179 32.500 0.180 0.000 0.714 289 K HN 0.018 nan 8.250 nan 0.000 0.440 290 F N 2.226 121.991 119.950 -0.308 0.000 2.043 290 F HA -0.302 4.229 4.527 0.006 0.000 0.297 290 F C 2.279 177.801 175.800 -0.464 0.000 1.118 290 F CA 1.804 59.431 58.000 -0.621 0.000 1.202 290 F CB -0.606 37.928 39.000 -0.777 0.000 0.965 290 F HN -0.087 nan 8.300 nan 0.000 0.482 291 S N 0.455 115.782 115.700 -0.622 0.000 2.400 291 S HA -0.220 4.253 4.470 0.006 0.000 0.232 291 S C 2.079 176.476 174.600 -0.338 0.000 1.025 291 S CA 1.442 59.297 58.200 -0.576 0.000 0.993 291 S CB -0.324 62.582 63.200 -0.490 0.000 0.808 291 S HN 0.353 nan 8.310 nan 0.000 0.478 292 M N 1.350 120.816 119.600 -0.224 0.000 2.067 292 M HA -0.110 4.374 4.480 0.006 0.000 0.260 292 M C 2.147 178.373 176.300 -0.124 0.000 1.069 292 M CA 1.553 56.781 55.300 -0.120 0.000 1.117 292 M CB -1.152 31.416 32.600 -0.052 0.000 1.334 292 M HN 0.397 nan 8.290 nan 0.000 0.407 293 E N -0.220 119.902 120.200 -0.130 0.000 2.047 293 E HA -0.137 4.216 4.350 0.006 0.000 0.191 293 E C 2.119 178.619 176.600 -0.167 0.000 0.987 293 E CA 1.251 57.602 56.400 -0.082 0.000 0.799 293 E CB -0.207 29.526 29.700 0.056 0.000 0.752 293 E HN 0.270 nan 8.360 nan 0.000 0.449 294 V N 1.981 121.671 119.914 -0.375 0.000 2.287 294 V HA -0.300 3.824 4.120 0.006 0.000 0.248 294 V C 2.471 178.439 176.094 -0.209 0.000 1.053 294 V CA 2.039 64.111 62.300 -0.380 0.000 1.027 294 V CB -0.527 30.870 31.823 -0.709 0.000 0.646 294 V HN 0.228 nan 8.190 nan 0.000 0.447 295 K N 0.005 120.289 120.400 -0.193 0.000 2.009 295 K HA -0.247 4.076 4.320 0.006 0.000 0.210 295 K C 2.538 179.097 176.600 -0.069 0.000 1.049 295 K CA 1.983 58.211 56.287 -0.098 0.000 0.929 295 K CB -0.442 32.013 32.500 -0.075 0.000 0.714 295 K HN 0.398 nan 8.250 nan 0.000 0.440 296 S N -0.005 115.653 115.700 -0.070 0.000 2.359 296 S HA -0.175 4.299 4.470 0.006 0.000 0.223 296 S C 2.004 176.582 174.600 -0.038 0.000 1.039 296 S CA 2.130 60.305 58.200 -0.043 0.000 1.042 296 S CB -0.419 62.761 63.200 -0.034 0.000 0.915 296 S HN 0.443 nan 8.310 nan 0.000 0.439 297 S N 0.608 116.281 115.700 -0.046 0.000 2.359 297 S HA -0.088 4.385 4.470 0.006 0.000 0.224 297 S C 1.954 176.532 174.600 -0.036 0.000 1.035 297 S CA 1.476 59.654 58.200 -0.037 0.000 1.018 297 S CB -0.665 62.513 63.200 -0.037 0.000 0.876 297 S HN 0.448 nan 8.310 nan 0.000 0.448 298 V N 1.889 121.778 119.914 -0.041 0.000 2.287 298 V HA -0.230 3.894 4.120 0.006 0.000 0.248 298 V C 2.332 178.413 176.094 -0.021 0.000 1.053 298 V CA 1.857 64.140 62.300 -0.029 0.000 1.027 298 V CB -0.735 31.074 31.823 -0.023 0.000 0.646 298 V HN 0.490 nan 8.190 nan 0.000 0.447 299 E N -0.122 120.065 120.200 -0.022 0.000 2.106 299 E HA -0.236 4.118 4.350 0.006 0.000 0.192 299 E C 2.258 178.849 176.600 -0.016 0.000 0.984 299 E CA 1.092 57.482 56.400 -0.016 0.000 0.806 299 E CB -0.163 29.527 29.700 -0.016 0.000 0.750 299 E HN 0.529 nan 8.360 nan 0.000 0.458 300 K N 0.834 121.223 120.400 -0.019 0.000 2.442 300 K HA -0.194 4.130 4.320 0.006 0.000 0.198 300 K C 1.777 178.366 176.600 -0.018 0.000 1.044 300 K CA 0.898 57.175 56.287 -0.017 0.000 0.948 300 K CB 0.172 32.662 32.500 -0.017 0.000 0.762 300 K HN -0.083 nan 8.250 nan 0.000 0.472 301 Q N -0.799 118.988 119.800 -0.021 0.000 2.280 301 Q HA 0.133 4.476 4.340 0.006 0.000 0.201 301 Q C 0.745 176.735 176.000 -0.016 0.000 0.890 301 Q CA 0.769 56.559 55.803 -0.022 0.000 0.947 301 Q CB 0.599 29.319 28.738 -0.029 0.000 1.081 301 Q HN 0.460 nan 8.270 nan 0.000 0.502 302 G N 0.458 109.250 108.800 -0.013 0.000 2.417 302 G HA2 -0.339 3.624 3.960 0.006 0.000 0.233 302 G HA3 -0.339 3.624 3.960 0.006 0.000 0.233 302 G C 0.125 175.020 174.900 -0.008 0.000 1.103 302 G CA 0.140 45.234 45.100 -0.010 0.000 0.647 302 G HN 0.420 nan 8.290 nan 0.000 0.512 303 L N 2.994 124.212 121.223 -0.008 0.000 2.667 303 L HA 0.139 4.482 4.340 0.006 0.000 0.278 303 L C 0.903 177.772 176.870 -0.002 0.000 1.217 303 L CA -0.083 54.754 54.840 -0.004 0.000 0.935 303 L CB 0.106 42.163 42.059 -0.003 0.000 1.193 303 L HN 0.607 nan 8.230 nan 0.000 0.493 304 N N 6.051 124.750 118.700 -0.001 0.000 2.434 304 N HA -0.077 4.666 4.740 0.006 0.000 0.268 304 N C -0.046 175.469 175.510 0.008 0.000 1.256 304 N CA -0.279 52.771 53.050 0.001 0.000 0.914 304 N CB 0.801 39.288 38.487 -0.001 0.000 1.088 304 N HN 0.583 nan 8.380 nan 0.000 0.478 305 M N 1.925 121.530 119.600 0.008 0.000 2.408 305 M HA -0.083 4.401 4.480 0.006 0.000 0.363 305 M C 1.337 177.657 176.300 0.034 0.000 1.636 305 M CA 0.325 55.638 55.300 0.021 0.000 1.029 305 M CB -0.015 32.594 32.600 0.014 0.000 2.068 305 M HN 0.758 nan 8.290 nan 0.000 0.466 306 E N 3.465 123.700 120.200 0.059 0.000 2.021 306 E HA -0.188 4.166 4.350 0.006 0.000 0.200 306 E C 0.699 177.345 176.600 0.078 0.000 1.015 306 E CA 2.515 58.960 56.400 0.075 0.000 0.824 306 E CB 0.345 30.116 29.700 0.117 0.000 0.762 306 E HN 0.813 nan 8.360 nan 0.000 0.454 307 D N -4.183 116.300 120.400 0.139 0.000 1.756 307 D HA 0.057 4.700 4.640 0.006 0.000 0.648 307 D C -0.105 176.320 176.300 0.209 0.000 0.769 307 D CA 0.778 54.827 54.000 0.081 0.000 1.133 307 D CB 0.593 41.382 40.800 -0.017 0.000 1.444 307 D HN 0.387 nan 8.370 nan 0.000 0.482 308 Y N -1.666 118.658 120.300 0.040 0.000 1.808 308 Y HA 0.276 4.830 4.550 0.006 0.000 0.281 308 Y C -1.412 174.528 175.900 0.066 0.000 1.576 308 Y CA -1.218 56.903 58.100 0.035 0.000 1.061 308 Y CB 0.576 39.078 38.460 0.070 0.000 4.842 308 Y HN -0.245 nan 8.280 nan 0.000 0.121 309 V N 2.451 122.199 119.914 -0.277 0.000 2.384 309 V HA 0.524 4.647 4.120 0.006 0.000 0.287 309 V C -0.796 175.054 176.094 -0.407 0.000 1.020 309 V CA -0.532 61.634 62.300 -0.224 0.000 0.850 309 V CB 0.515 32.335 31.823 -0.004 0.000 0.987 309 V HN 0.722 nan 8.190 nan 0.000 0.436 310 N N 3.627 122.282 118.700 -0.076 0.000 2.379 310 N HA 0.359 5.102 4.740 0.006 0.000 0.260 310 N C 0.791 176.342 175.510 0.068 0.000 1.254 310 N CA -0.746 52.327 53.050 0.039 0.000 0.958 310 N CB 0.423 39.062 38.487 0.254 0.000 1.208 310 N HN 0.631 nan 8.380 nan 0.000 0.532 311 M N -0.377 119.245 119.600 0.037 0.000 2.195 311 M HA 0.006 4.489 4.480 0.006 0.000 0.260 311 M C 0.816 177.022 176.300 -0.156 0.000 1.066 311 M CA 1.590 56.839 55.300 -0.085 0.000 1.089 311 M CB -0.768 31.783 32.600 -0.081 0.000 1.377 311 M HN 0.645 nan 8.290 nan 0.000 0.411 312 F N -1.493 118.470 119.950 0.021 0.000 2.146 312 F HA -0.179 4.351 4.527 0.005 0.000 0.298 312 F C 2.198 178.059 175.800 0.101 0.000 1.096 312 F CA 1.272 59.258 58.000 -0.024 0.000 1.275 312 F CB -0.929 38.142 39.000 0.119 0.000 1.008 312 F HN -0.070 nan 8.300 nan 0.000 0.480 313 V N 0.049 120.196 119.914 0.388 0.000 2.237 313 V HA -0.293 3.830 4.120 0.006 0.000 0.245 313 V C 2.416 178.743 176.094 0.388 0.000 1.046 313 V CA 2.189 64.737 62.300 0.414 0.000 1.007 313 V CB -0.600 31.424 31.823 0.336 0.000 0.638 313 V HN 0.341 nan 8.190 nan 0.000 0.445 314 E N 0.322 120.694 120.200 0.288 0.000 2.209 314 E HA -0.203 4.151 4.350 0.006 0.000 0.196 314 E C 2.177 178.825 176.600 0.079 0.000 0.993 314 E CA 1.468 57.968 56.400 0.168 0.000 0.819 314 E CB -0.300 29.463 29.700 0.106 0.000 0.745 314 E HN 0.611 nan 8.360 nan 0.000 0.477 315 G N 0.037 108.854 108.800 0.029 0.000 2.414 315 G HA2 -0.230 3.733 3.960 0.006 0.000 0.215 315 G HA3 -0.230 3.733 3.960 0.006 0.000 0.215 315 G C 1.418 176.286 174.900 -0.052 0.000 1.188 315 G CA 0.409 45.452 45.100 -0.095 0.000 0.783 315 G HN 0.261 nan 8.290 nan 0.000 0.537 316 F N 0.228 120.276 119.950 0.163 0.000 2.234 316 F HA -0.035 4.495 4.527 0.006 0.000 0.299 316 F C 2.567 178.456 175.800 0.148 0.000 1.087 316 F CA 1.138 59.223 58.000 0.142 0.000 1.340 316 F CB -0.066 39.023 39.000 0.148 0.000 1.031 316 F HN 0.191 nan 8.300 nan 0.000 0.500 317 H N 0.812 120.024 119.070 0.238 0.000 2.321 317 H HA -0.147 4.412 4.556 0.006 0.000 0.300 317 H C 1.295 176.682 175.328 0.099 0.000 1.087 317 H CA 2.062 58.184 56.048 0.123 0.000 1.319 317 H CB -0.400 29.298 29.762 -0.107 0.000 1.379 317 H HN 0.135 nan 8.280 nan 0.000 0.501 318 D N 0.507 121.151 120.400 0.406 0.000 2.348 318 D HA 0.003 4.647 4.640 0.006 0.000 0.216 318 D C 2.097 178.571 176.300 0.289 0.000 0.970 318 D CA 0.856 55.113 54.000 0.428 0.000 0.889 318 D CB -0.290 40.733 40.800 0.371 0.000 0.912 318 D HN 0.486 nan 8.370 nan 0.000 0.524 319 A N 0.526 123.467 122.820 0.201 0.000 1.898 319 A HA -0.089 4.235 4.320 0.006 0.000 0.216 319 A C 2.254 179.910 177.584 0.119 0.000 1.181 319 A CA 0.654 52.786 52.037 0.159 0.000 0.620 319 A CB -0.533 18.594 19.000 0.213 0.000 0.819 319 A HN 0.174 nan 8.150 nan 0.000 0.442 320 I N -0.137 120.483 120.570 0.083 0.000 2.252 320 I HA -0.242 3.931 4.170 0.006 0.000 0.245 320 I C 2.323 178.442 176.117 0.003 0.000 1.102 320 I CA 1.003 62.322 61.300 0.032 0.000 1.385 320 I CB -0.297 37.643 38.000 -0.100 0.000 1.064 320 I HN 0.294 nan 8.210 nan 0.000 0.414 321 L N -0.153 121.039 121.223 -0.051 0.000 2.042 321 L HA -0.241 4.103 4.340 0.006 0.000 0.210 321 L C 2.601 179.333 176.870 -0.230 0.000 1.076 321 L CA 1.001 55.789 54.840 -0.086 0.000 0.749 321 L CB -0.619 41.459 42.059 0.030 0.000 0.893 321 L HN 0.299 nan 8.230 nan 0.000 0.432 322 L N -0.668 120.360 121.223 -0.325 0.000 2.017 322 L HA -0.273 4.070 4.340 0.006 0.000 0.208 322 L C 2.540 179.321 176.870 -0.148 0.000 1.073 322 L CA 1.817 56.385 54.840 -0.453 0.000 0.745 322 L CB -0.802 41.057 42.059 -0.333 0.000 0.894 322 L HN 0.206 nan 8.230 nan 0.000 0.432 323 Y N -0.708 119.536 120.300 -0.094 0.000 2.145 323 Y HA -0.204 4.349 4.550 0.006 0.000 0.286 323 Y C 2.265 178.170 175.900 0.009 0.000 1.145 323 Y CA 2.092 60.183 58.100 -0.014 0.000 1.148 323 Y CB -0.713 37.775 38.460 0.047 0.000 0.981 323 Y HN 0.012 nan 8.280 nan 0.000 0.507 324 V N 0.015 119.828 119.914 -0.169 0.000 2.343 324 V HA -0.295 3.828 4.120 0.006 0.000 0.247 324 V C 2.410 178.396 176.094 -0.181 0.000 1.051 324 V CA 1.724 63.908 62.300 -0.193 0.000 1.036 324 V CB -0.871 30.945 31.823 -0.012 0.000 0.654 324 V HN 0.355 nan 8.190 nan 0.000 0.451 325 L N 0.426 121.544 121.223 -0.175 0.000 2.042 325 L HA -0.141 4.202 4.340 0.006 0.000 0.210 325 L C 2.590 179.398 176.870 -0.103 0.000 1.076 325 L CA 2.363 57.117 54.840 -0.143 0.000 0.749 325 L CB -1.160 40.776 42.059 -0.205 0.000 0.893 325 L HN 0.297 nan 8.230 nan 0.000 0.432 326 A N -1.218 121.504 122.820 -0.163 0.000 1.930 326 A HA -0.173 4.150 4.320 0.006 0.000 0.217 326 A C 2.227 179.706 177.584 -0.174 0.000 1.175 326 A CA 1.579 53.529 52.037 -0.145 0.000 0.627 326 A CB -0.780 18.144 19.000 -0.127 0.000 0.815 326 A HN 0.328 nan 8.150 nan 0.000 0.443 327 L N -0.573 120.467 121.223 -0.305 0.000 1.994 327 L HA -0.164 4.179 4.340 0.006 0.000 0.208 327 L C 2.290 179.092 176.870 -0.114 0.000 1.071 327 L CA 2.899 57.573 54.840 -0.276 0.000 0.745 327 L CB -1.120 40.662 42.059 -0.462 0.000 0.892 327 L HN 0.634 nan 8.230 nan 0.000 0.431 328 H N -0.042 118.932 119.070 -0.159 0.000 2.255 328 H HA -0.257 4.302 4.556 0.006 0.000 0.290 328 H C 2.090 177.374 175.328 -0.073 0.000 1.087 328 H CA 2.721 58.714 56.048 -0.092 0.000 1.213 328 H CB -0.145 29.571 29.762 -0.076 0.000 1.349 328 H HN 0.569 nan 8.280 nan 0.000 0.487 329 E N -0.621 119.565 120.200 -0.023 0.000 2.058 329 E HA -0.169 4.184 4.350 0.006 0.000 0.194 329 E C 2.456 178.989 176.600 -0.111 0.000 0.997 329 E CA 1.313 57.667 56.400 -0.077 0.000 0.801 329 E CB -0.342 29.340 29.700 -0.029 0.000 0.746 329 E HN 0.350 nan 8.360 nan 0.000 0.450 330 V N 1.031 120.876 119.914 -0.115 0.000 2.490 330 V HA -0.156 3.968 4.120 0.006 0.000 0.250 330 V C 1.698 177.782 176.094 -0.017 0.000 1.061 330 V CA 1.107 63.334 62.300 -0.121 0.000 1.064 330 V CB -0.069 31.675 31.823 -0.133 0.000 0.670 330 V HN 0.170 nan 8.190 nan 0.000 0.461 331 L N -0.025 121.165 121.223 -0.056 0.000 2.660 331 L HA 0.192 4.535 4.340 0.006 0.000 0.238 331 L C 1.984 178.811 176.870 -0.072 0.000 1.161 331 L CA 1.199 56.014 54.840 -0.042 0.000 0.937 331 L CB -0.668 41.346 42.059 -0.076 0.000 1.122 331 L HN 0.248 nan 8.230 nan 0.000 0.435 332 R N -1.690 118.769 120.500 -0.069 0.000 2.310 332 R HA 0.242 4.585 4.340 0.006 0.000 0.199 332 R C 1.771 178.075 176.300 0.006 0.000 0.891 332 R CA 0.761 56.814 56.100 -0.079 0.000 1.060 332 R CB 0.196 30.409 30.300 -0.146 0.000 1.188 332 R HN 0.233 nan 8.270 nan 0.000 0.607 333 A N 0.168 123.038 122.820 0.084 0.000 2.235 333 A HA 0.240 4.564 4.320 0.006 0.000 0.208 333 A C 1.074 178.807 177.584 0.248 0.000 1.172 333 A CA 0.811 52.963 52.037 0.192 0.000 0.786 333 A CB -0.171 18.962 19.000 0.220 0.000 0.804 333 A HN 0.536 nan 8.150 nan 0.000 0.479 334 G N -2.479 106.407 108.800 0.143 0.000 2.130 334 G HA2 -0.230 3.734 3.960 0.006 0.000 0.216 334 G HA3 -0.230 3.734 3.960 0.006 0.000 0.216 334 G C -0.161 174.647 174.900 -0.154 0.000 0.999 334 G CA 0.181 45.263 45.100 -0.030 0.000 0.686 334 G HN 0.377 nan 8.290 nan 0.000 0.515 335 Y N 0.775 121.046 120.300 -0.049 0.000 2.565 335 Y HA 0.763 5.316 4.550 0.006 0.000 0.325 335 Y C 0.992 176.867 175.900 -0.043 0.000 1.221 335 Y CA -0.446 57.629 58.100 -0.042 0.000 1.316 335 Y CB 1.523 39.958 38.460 -0.043 0.000 1.404 335 Y HN 0.485 nan 8.280 nan 0.000 0.527 336 S N -0.659 115.115 115.700 0.124 0.000 2.715 336 S HA 0.340 4.814 4.470 0.006 0.000 0.307 336 S C 0.444 175.082 174.600 0.063 0.000 1.119 336 S CA -0.813 57.420 58.200 0.054 0.000 0.937 336 S CB 1.667 64.877 63.200 0.016 0.000 1.150 336 S HN 0.734 nan 8.310 nan 0.000 0.521 337 K N 0.070 120.493 120.400 0.039 0.000 2.360 337 K HA 0.026 4.350 4.320 0.006 0.000 0.201 337 K C 0.828 177.474 176.600 0.077 0.000 1.046 337 K CA 0.747 57.073 56.287 0.065 0.000 0.945 337 K CB -0.186 32.346 32.500 0.054 0.000 0.750 337 K HN 0.264 nan 8.250 nan 0.000 0.464 338 K N 1.521 121.953 120.400 0.053 0.000 2.505 338 K HA 0.016 4.340 4.320 0.006 0.000 0.192 338 K C -0.646 175.996 176.600 0.070 0.000 1.025 338 K CA 0.477 56.793 56.287 0.048 0.000 1.086 338 K CB 0.202 32.712 32.500 0.017 0.000 0.840 338 K HN 0.303 nan 8.250 nan 0.000 0.514 339 D N 0.034 120.490 120.400 0.093 0.000 2.772 339 D HA 0.117 4.761 4.640 0.006 0.000 0.273 339 D C 1.256 177.609 176.300 0.087 0.000 1.233 339 D CA -0.132 53.932 54.000 0.107 0.000 0.984 339 D CB 0.736 41.634 40.800 0.164 0.000 1.000 339 D HN 0.074 nan 8.370 nan 0.000 0.514 340 G N 0.932 109.807 108.800 0.125 0.000 2.513 340 G HA2 -0.322 3.641 3.960 0.006 0.000 0.219 340 G HA3 -0.322 3.641 3.960 0.006 0.000 0.219 340 G C 1.662 176.572 174.900 0.016 0.000 1.160 340 G CA 0.881 46.070 45.100 0.148 0.000 0.767 340 G HN 0.511 nan 8.290 nan 0.000 0.571 341 G N 0.969 109.790 108.800 0.035 0.000 2.514 341 G HA2 -0.243 3.721 3.960 0.006 0.000 0.217 341 G HA3 -0.243 3.721 3.960 0.006 0.000 0.217 341 G C 1.856 176.587 174.900 -0.281 0.000 1.198 341 G CA 1.321 46.266 45.100 -0.257 0.000 0.780 341 G HN 0.341 nan 8.290 nan 0.000 0.565 342 K N 0.392 120.684 120.400 -0.181 0.000 2.211 342 K HA 0.000 4.324 4.320 0.006 0.000 0.204 342 K C 2.402 178.857 176.600 -0.241 0.000 1.047 342 K CA 0.697 56.828 56.287 -0.260 0.000 0.935 342 K CB -0.465 31.823 32.500 -0.353 0.000 0.728 342 K HN 0.483 nan 8.250 nan 0.000 0.452 343 I N 0.337 120.811 120.570 -0.160 0.000 2.286 343 I HA -0.217 3.957 4.170 0.006 0.000 0.245 343 I C 2.052 178.081 176.117 -0.146 0.000 1.104 343 I CA 0.568 61.803 61.300 -0.108 0.000 1.397 343 I CB -0.172 37.841 38.000 0.022 0.000 1.072 343 I HN -0.015 nan 8.210 nan 0.000 0.417 344 I N 0.531 120.959 120.570 -0.238 0.000 2.142 344 I HA -0.286 3.888 4.170 0.006 0.000 0.240 344 I C 2.538 178.290 176.117 -0.608 0.000 1.078 344 I CA 1.614 62.690 61.300 -0.374 0.000 1.343 344 I CB -1.192 36.479 38.000 -0.548 0.000 1.046 344 I HN 0.274 nan 8.210 nan 0.000 0.405 345 Q N 0.421 119.828 119.800 -0.655 0.000 2.297 345 Q HA -0.207 4.137 4.340 0.006 0.000 0.208 345 Q C 2.076 177.932 176.000 -0.241 0.000 0.981 345 Q CA 1.332 56.790 55.803 -0.575 0.000 0.876 345 Q CB -0.088 28.402 28.738 -0.414 0.000 0.921 345 Q HN 0.381 nan 8.270 nan 0.000 0.446 346 Q N -1.358 118.325 119.800 -0.195 0.000 2.245 346 Q HA -0.036 4.307 4.340 0.006 0.000 0.201 346 Q C 1.874 177.868 176.000 -0.009 0.000 0.955 346 Q CA 1.679 57.427 55.803 -0.092 0.000 0.870 346 Q CB -0.159 28.511 28.738 -0.114 0.000 0.945 346 Q HN 0.642 nan 8.270 nan 0.000 0.461 347 T N -3.316 111.251 114.554 0.022 0.000 3.088 347 T HA -0.023 4.330 4.350 0.006 0.000 0.259 347 T C 0.425 175.318 174.700 0.321 0.000 1.122 347 T CA -0.224 61.954 62.100 0.130 0.000 1.095 347 T CB -0.038 68.922 68.868 0.153 0.000 0.930 347 T HN -0.025 nan 8.240 nan 0.000 0.508 348 W N 2.278 123.569 121.300 -0.015 0.000 2.183 348 W HA 0.521 5.184 4.660 0.005 0.000 0.348 348 W C 0.843 177.372 176.519 0.016 0.000 1.257 348 W CA -1.720 55.622 57.345 -0.004 0.000 1.324 348 W CB -0.508 28.940 29.460 -0.021 0.000 1.144 348 W HN 0.192 nan 8.180 nan 0.000 0.622 349 N N 1.707 120.530 118.700 0.205 0.000 2.669 349 N HA -0.281 4.463 4.740 0.006 0.000 0.266 349 N C -0.547 175.051 175.510 0.147 0.000 1.024 349 N CA 1.362 54.500 53.050 0.146 0.000 0.766 349 N CB -0.495 38.080 38.487 0.147 0.000 0.898 349 N HN 0.584 nan 8.380 nan 0.000 0.548 350 R N -1.927 118.670 120.500 0.162 0.000 2.716 350 R HA 0.676 5.019 4.340 0.006 0.000 0.271 350 R C -1.538 174.887 176.300 0.208 0.000 1.028 350 R CA -0.931 55.268 56.100 0.166 0.000 0.883 350 R CB 0.765 31.160 30.300 0.158 0.000 1.250 350 R HN 0.019 nan 8.270 nan 0.000 0.465 351 T N 2.087 116.755 114.554 0.189 0.000 2.848 351 T HA 0.649 5.003 4.350 0.006 0.000 0.285 351 T C -1.115 173.723 174.700 0.230 0.000 0.995 351 T CA -0.534 61.658 62.100 0.155 0.000 0.970 351 T CB 0.779 69.674 68.868 0.045 0.000 0.976 351 T HN 0.462 nan 8.240 nan 0.000 0.441 352 F N -0.078 119.882 119.950 0.016 0.000 2.692 352 F HA 0.892 5.422 4.527 0.005 0.000 0.320 352 F C -0.587 175.215 175.800 0.003 0.000 1.123 352 F CA -1.735 56.272 58.000 0.011 0.000 0.961 352 F CB 1.037 40.048 39.000 0.019 0.000 1.383 352 F HN 0.339 nan 8.300 nan 0.000 0.483 353 E N 0.776 121.036 120.200 0.100 0.000 2.130 353 E HA 0.562 4.915 4.350 0.006 0.000 0.284 353 E C 0.005 176.621 176.600 0.026 0.000 1.018 353 E CA -0.222 56.163 56.400 -0.024 0.000 0.817 353 E CB 0.972 30.699 29.700 0.045 0.000 1.078 353 E HN 0.972 nan 8.360 nan 0.000 0.396 354 G N 3.407 112.109 108.800 -0.162 0.000 2.583 354 G HA2 0.247 4.210 3.960 0.006 0.000 0.280 354 G HA3 0.247 4.210 3.960 0.006 0.000 0.280 354 G C 0.973 175.813 174.900 -0.100 0.000 1.376 354 G CA -0.405 44.654 45.100 -0.068 0.000 1.043 354 G HN 0.669 nan 8.290 nan 0.000 0.538 355 I N -1.767 118.662 120.570 -0.234 0.000 2.546 355 I HA 0.076 4.249 4.170 0.006 0.000 0.255 355 I C 2.236 178.291 176.117 -0.104 0.000 1.163 355 I CA 1.449 62.589 61.300 -0.267 0.000 1.457 355 I CB -0.212 37.413 38.000 -0.626 0.000 1.092 355 I HN 0.310 nan 8.210 nan 0.000 0.434 356 A N 0.600 123.294 122.820 -0.210 0.000 2.303 356 A HA 0.633 4.957 4.320 0.006 0.000 0.217 356 A C 1.107 178.562 177.584 -0.215 0.000 1.205 356 A CA 0.513 52.364 52.037 -0.309 0.000 0.875 356 A CB -0.039 18.646 19.000 -0.524 0.000 0.910 356 A HN 0.613 nan 8.150 nan 0.000 0.501 357 G N -1.205 107.486 108.800 -0.182 0.000 2.278 357 G HA2 0.177 4.140 3.960 0.006 0.000 0.265 357 G HA3 0.177 4.140 3.960 0.006 0.000 0.265 357 G C -1.492 173.284 174.900 -0.207 0.000 1.329 357 G CA -0.875 44.130 45.100 -0.158 0.000 1.017 357 G HN 0.126 nan 8.290 nan 0.000 0.472 358 Q N -0.571 119.120 119.800 -0.182 0.000 2.326 358 Q HA 0.393 4.737 4.340 0.006 0.000 0.314 358 Q C 0.140 175.961 176.000 -0.297 0.000 1.091 358 Q CA 0.500 56.174 55.803 -0.215 0.000 0.974 358 Q CB 1.066 29.715 28.738 -0.148 0.000 1.220 358 Q HN 0.993 nan 8.270 nan 0.000 0.398 359 V N 1.524 121.185 119.914 -0.422 0.000 2.567 359 V HA 0.294 4.417 4.120 0.006 0.000 0.298 359 V C -0.618 175.311 176.094 -0.274 0.000 1.047 359 V CA -0.693 61.326 62.300 -0.468 0.000 0.880 359 V CB 2.148 33.385 31.823 -0.977 0.000 1.009 359 V HN 0.662 nan 8.190 nan 0.000 0.429 360 S N 5.359 121.024 115.700 -0.060 0.000 2.530 360 S HA 0.699 5.172 4.470 0.006 0.000 0.322 360 S C -0.475 174.237 174.600 0.186 0.000 1.085 360 S CA -0.351 57.912 58.200 0.106 0.000 1.096 360 S CB 1.144 64.427 63.200 0.138 0.000 0.988 360 S HN 0.523 nan 8.310 nan 0.000 0.466 361 I N 4.421 125.076 120.570 0.141 0.000 2.331 361 I HA 0.226 4.399 4.170 0.006 0.000 0.292 361 I C 0.405 176.495 176.117 -0.045 0.000 0.998 361 I CA -0.604 60.700 61.300 0.006 0.000 1.267 361 I CB 0.890 38.920 38.000 0.050 0.000 1.386 361 I HN 0.566 nan 8.210 nan 0.000 0.476 362 D N 5.594 125.795 120.400 -0.330 0.000 2.377 362 D HA 0.122 4.765 4.640 0.006 0.000 0.245 362 D C 0.882 177.052 176.300 -0.217 0.000 1.196 362 D CA -0.567 53.249 54.000 -0.306 0.000 0.962 362 D CB 0.795 41.161 40.800 -0.724 0.000 1.127 362 D HN 0.536 nan 8.370 nan 0.000 0.471 363 A N 0.392 123.155 122.820 -0.094 0.000 2.253 363 A HA -0.137 4.187 4.320 0.006 0.000 0.203 363 A C 1.204 178.683 177.584 -0.175 0.000 1.272 363 A CA 0.794 52.812 52.037 -0.032 0.000 0.847 363 A CB -1.308 17.717 19.000 0.042 0.000 0.772 363 A HN 0.627 nan 8.150 nan 0.000 0.494 364 N N -1.824 116.583 118.700 -0.487 0.000 2.143 364 N HA 0.292 5.036 4.740 0.006 0.000 0.229 364 N C 0.757 175.420 175.510 -1.413 0.000 1.294 364 N CA 0.917 53.516 53.050 -0.753 0.000 0.883 364 N CB 0.541 38.784 38.487 -0.405 0.000 1.148 364 N HN 0.424 nan 8.380 nan 0.000 0.511 365 G N 0.430 108.254 108.800 -1.627 0.000 2.136 365 G HA2 -0.206 3.758 3.960 0.006 0.000 0.242 365 G HA3 -0.206 3.758 3.960 0.006 0.000 0.242 365 G C -1.023 173.493 174.900 -0.641 0.000 0.989 365 G CA 0.118 44.274 45.100 -1.573 0.000 0.682 365 G HN 0.370 nan 8.290 nan 0.000 0.522 366 D N -0.442 119.639 120.400 -0.532 0.000 2.391 366 D HA 0.521 5.164 4.640 0.006 0.000 0.245 366 D C 0.462 176.552 176.300 -0.350 0.000 1.069 366 D CA -0.720 53.063 54.000 -0.363 0.000 0.831 366 D CB 1.363 41.967 40.800 -0.326 0.000 1.204 366 D HN 0.317 nan 8.370 nan 0.000 0.503 367 R N 2.315 122.679 120.500 -0.228 0.000 2.421 367 R HA 0.058 4.402 4.340 0.006 0.000 0.305 367 R C -0.980 175.226 176.300 -0.156 0.000 1.039 367 R CA 0.006 56.010 56.100 -0.160 0.000 1.003 367 R CB -0.518 29.719 30.300 -0.105 0.000 0.959 367 R HN 0.342 nan 8.270 nan 0.000 0.427 368 Y N 2.389 122.644 120.300 -0.074 0.000 2.610 368 Y HA 0.230 4.784 4.550 0.006 0.000 0.332 368 Y C 1.448 177.292 175.900 -0.093 0.000 1.201 368 Y CA 1.263 59.329 58.100 -0.057 0.000 1.465 368 Y CB 1.028 39.454 38.460 -0.056 0.000 1.283 368 Y HN 0.809 nan 8.280 nan 0.000 0.563 369 G N 2.652 111.514 108.800 0.104 0.000 2.452 369 G HA2 0.437 4.400 3.960 0.006 0.000 0.324 369 G HA3 0.437 4.400 3.960 0.006 0.000 0.324 369 G C -1.584 173.176 174.900 -0.234 0.000 1.214 369 G CA -0.797 44.209 45.100 -0.157 0.000 0.947 369 G HN 0.501 nan 8.290 nan 0.000 0.478 370 D N 0.764 120.886 120.400 -0.462 0.000 2.391 370 D HA 0.529 5.172 4.640 0.006 0.000 0.245 370 D C -0.649 175.302 176.300 -0.583 0.000 1.069 370 D CA 0.088 53.862 54.000 -0.376 0.000 0.831 370 D CB 1.897 42.539 40.800 -0.262 0.000 1.204 370 D HN 0.162 nan 8.370 nan 0.000 0.503 371 F N 0.148 120.039 119.950 -0.098 0.000 2.575 371 F HA 0.580 5.110 4.527 0.006 0.000 0.330 371 F C 0.682 176.430 175.800 -0.088 0.000 1.056 371 F CA -0.630 57.326 58.000 -0.072 0.000 0.964 371 F CB 1.774 40.776 39.000 0.004 0.000 1.258 371 F HN 0.016 nan 8.300 nan 0.000 0.484 372 S N 0.232 116.015 115.700 0.138 0.000 2.569 372 S HA 0.750 5.224 4.470 0.006 0.000 0.280 372 S C -1.309 173.365 174.600 0.123 0.000 1.111 372 S CA -0.819 57.431 58.200 0.084 0.000 0.887 372 S CB 2.234 65.435 63.200 0.002 0.000 1.095 372 S HN 0.299 nan 8.310 nan 0.000 0.476 373 V N 2.361 122.365 119.914 0.150 0.000 2.513 373 V HA 0.544 4.668 4.120 0.006 0.000 0.299 373 V C -0.656 175.510 176.094 0.120 0.000 1.035 373 V CA -0.601 61.792 62.300 0.155 0.000 0.889 373 V CB 1.319 33.274 31.823 0.221 0.000 0.988 373 V HN 0.774 nan 8.190 nan 0.000 0.440 374 I N 4.072 124.706 120.570 0.107 0.000 2.354 374 I HA 0.725 4.898 4.170 0.006 0.000 0.286 374 I C 0.350 176.522 176.117 0.091 0.000 1.007 374 I CA -0.147 61.218 61.300 0.108 0.000 1.167 374 I CB 1.359 39.441 38.000 0.137 0.000 1.320 374 I HN 0.761 nan 8.210 nan 0.000 0.458 375 A N 6.747 129.620 122.820 0.088 0.000 2.387 375 A HA 0.803 5.126 4.320 0.006 0.000 0.298 375 A C -0.673 176.969 177.584 0.097 0.000 1.165 375 A CA -0.805 51.275 52.037 0.072 0.000 0.814 375 A CB 1.767 20.801 19.000 0.057 0.000 1.357 375 A HN 0.730 nan 8.150 nan 0.000 0.443 376 M N 1.653 121.308 119.600 0.091 0.000 2.108 376 M HA 0.286 4.769 4.480 0.006 0.000 0.354 376 M C 0.611 176.956 176.300 0.074 0.000 1.229 376 M CA 0.066 55.425 55.300 0.100 0.000 1.081 376 M CB 0.793 33.447 32.600 0.090 0.000 1.606 376 M HN 0.762 nan 8.290 nan 0.000 0.467 377 T N -0.197 114.404 114.554 0.077 0.000 3.086 377 T HA 0.215 4.569 4.350 0.006 0.000 0.250 377 T C -0.090 174.643 174.700 0.054 0.000 1.074 377 T CA -0.284 61.854 62.100 0.063 0.000 0.988 377 T CB -0.095 68.811 68.868 0.063 0.000 0.988 377 T HN 0.684 nan 8.240 nan 0.000 0.530 378 D N 0.667 121.100 120.400 0.055 0.000 2.354 378 D HA 0.169 4.812 4.640 0.006 0.000 0.230 378 D C 0.814 177.132 176.300 0.029 0.000 1.361 378 D CA -0.322 53.705 54.000 0.045 0.000 0.992 378 D CB 1.938 42.773 40.800 0.057 0.000 1.409 378 D HN -0.080 nan 8.370 nan 0.000 0.573 379 V N 3.353 123.268 119.914 0.002 0.000 2.490 379 V HA -0.150 3.973 4.120 0.006 0.000 0.250 379 V C 2.314 178.374 176.094 -0.057 0.000 1.061 379 V CA 1.605 63.876 62.300 -0.048 0.000 1.064 379 V CB -0.248 31.544 31.823 -0.053 0.000 0.670 379 V HN 0.603 nan 8.190 nan 0.000 0.461 380 E N 0.675 120.874 120.200 -0.002 0.000 1.998 380 E HA -0.225 4.128 4.350 0.006 0.000 0.196 380 E C 2.326 178.955 176.600 0.048 0.000 1.003 380 E CA 1.446 57.861 56.400 0.026 0.000 0.829 380 E CB -0.254 29.471 29.700 0.041 0.000 0.777 380 E HN 0.459 nan 8.360 nan 0.000 0.460 381 A N -0.030 122.833 122.820 0.073 0.000 1.859 381 A HA -0.149 4.174 4.320 0.006 0.000 0.218 381 A C 2.017 179.728 177.584 0.212 0.000 1.209 381 A CA 3.004 55.113 52.037 0.120 0.000 0.639 381 A CB -0.995 18.066 19.000 0.102 0.000 0.835 381 A HN 0.711 nan 8.150 nan 0.000 0.450 382 G N -3.745 105.180 108.800 0.208 0.000 2.227 382 G HA2 -0.090 3.874 3.960 0.006 0.000 0.168 382 G HA3 -0.090 3.874 3.960 0.006 0.000 0.168 382 G C 0.298 175.427 174.900 0.382 0.000 1.006 382 G CA 0.285 45.638 45.100 0.422 0.000 0.684 382 G HN 0.754 nan 8.290 nan 0.000 0.489 383 T N 1.793 116.475 114.554 0.212 0.000 2.908 383 T HA 0.374 4.727 4.350 0.006 0.000 0.301 383 T C 0.254 175.049 174.700 0.159 0.000 1.019 383 T CA 0.834 63.027 62.100 0.154 0.000 1.152 383 T CB 0.661 69.591 68.868 0.104 0.000 0.966 383 T HN 0.422 nan 8.240 nan 0.000 0.540 384 Q N 2.709 122.597 119.800 0.147 0.000 2.490 384 Q HA 0.286 4.630 4.340 0.006 0.000 0.255 384 Q C -0.231 175.837 176.000 0.114 0.000 0.997 384 Q CA -0.587 55.303 55.803 0.145 0.000 0.709 384 Q CB 1.534 30.380 28.738 0.180 0.000 1.255 384 Q HN 0.771 nan 8.270 nan 0.000 0.486 385 E N 0.130 120.389 120.200 0.098 0.000 2.249 385 E HA 0.535 4.889 4.350 0.006 0.000 0.263 385 E C -0.639 176.012 176.600 0.084 0.000 0.950 385 E CA -1.047 55.404 56.400 0.085 0.000 0.827 385 E CB 1.391 31.132 29.700 0.069 0.000 1.220 385 E HN 0.090 nan 8.360 nan 0.000 0.411 386 V N 3.079 123.039 119.914 0.077 0.000 2.450 386 V HA -0.059 4.065 4.120 0.006 0.000 0.281 386 V C 1.222 177.355 176.094 0.065 0.000 1.019 386 V CA -0.112 62.232 62.300 0.073 0.000 1.062 386 V CB 0.125 31.984 31.823 0.060 0.000 0.979 386 V HN 0.686 nan 8.190 nan 0.000 0.477 387 I N 3.491 124.109 120.570 0.080 0.000 2.333 387 I HA 0.214 4.387 4.170 0.006 0.000 0.246 387 I C 1.178 177.319 176.117 0.040 0.000 1.106 387 I CA 1.256 62.601 61.300 0.076 0.000 1.411 387 I CB -1.102 36.968 38.000 0.117 0.000 1.082 387 I HN 0.734 nan 8.210 nan 0.000 0.420 388 G N 0.034 108.869 108.800 0.059 0.000 2.608 388 G HA2 0.507 4.471 3.960 0.006 0.000 0.291 388 G HA3 0.507 4.471 3.960 0.006 0.000 0.291 388 G C -1.909 173.011 174.900 0.034 0.000 1.425 388 G CA -0.449 44.619 45.100 -0.053 0.000 0.787 388 G HN -0.014 nan 8.290 nan 0.000 0.484 389 D N -1.219 119.131 120.400 -0.083 0.000 2.531 389 D HA 0.555 5.198 4.640 0.006 0.000 0.244 389 D C -1.639 174.662 176.300 0.002 0.000 1.090 389 D CA -0.219 53.727 54.000 -0.089 0.000 0.989 389 D CB 2.657 43.248 40.800 -0.349 0.000 1.433 389 D HN 0.298 nan 8.370 nan 0.000 0.492 390 Y N 0.347 120.478 120.300 -0.281 0.000 2.442 390 Y HA 0.492 5.046 4.550 0.006 0.000 0.344 390 Y C -1.654 173.991 175.900 -0.426 0.000 0.976 390 Y CA -1.220 56.818 58.100 -0.102 0.000 1.040 390 Y CB 1.101 39.672 38.460 0.184 0.000 1.228 390 Y HN 0.189 nan 8.280 nan 0.000 0.451 391 F N 5.000 124.648 119.950 -0.505 0.000 2.366 391 F HA 0.410 4.941 4.527 0.006 0.000 0.366 391 F C 1.278 176.726 175.800 -0.586 0.000 1.096 391 F CA -0.362 57.390 58.000 -0.412 0.000 1.060 391 F CB 1.280 40.120 39.000 -0.266 0.000 1.282 391 F HN 0.776 nan 8.300 nan 0.000 0.450 392 G N 2.921 111.575 108.800 -0.244 0.000 2.732 392 G HA2 -0.393 3.570 3.960 0.006 0.000 0.222 392 G HA3 -0.393 3.570 3.960 0.006 0.000 0.222 392 G C 1.764 176.585 174.900 -0.131 0.000 1.203 392 G CA 1.540 46.615 45.100 -0.043 0.000 0.780 392 G HN 0.581 nan 8.290 nan 0.000 0.621 393 K N 0.287 120.431 120.400 -0.427 0.000 1.978 393 K HA -0.129 4.194 4.320 0.006 0.000 0.214 393 K C 2.578 178.921 176.600 -0.427 0.000 1.049 393 K CA 1.858 57.587 56.287 -0.930 0.000 0.939 393 K CB -0.255 31.701 32.500 -0.906 0.000 0.721 393 K HN 0.473 nan 8.250 nan 0.000 0.441 394 E N -1.166 118.867 120.200 -0.279 0.000 2.038 394 E HA -0.123 4.230 4.350 0.006 0.000 0.195 394 E C 0.906 177.439 176.600 -0.112 0.000 1.000 394 E CA 1.208 57.504 56.400 -0.174 0.000 0.803 394 E CB -0.094 29.513 29.700 -0.156 0.000 0.750 394 E HN 0.668 nan 8.360 nan 0.000 0.448 395 G N 0.952 109.650 108.800 -0.169 0.000 2.140 395 G HA2 -0.273 3.691 3.960 0.006 0.000 0.211 395 G HA3 -0.273 3.691 3.960 0.006 0.000 0.211 395 G C -0.372 174.591 174.900 0.104 0.000 1.013 395 G CA -0.019 45.027 45.100 -0.090 0.000 0.705 395 G HN 0.080 nan 8.290 nan 0.000 0.508 396 R N -0.482 120.042 120.500 0.039 0.000 2.295 396 R HA 0.578 4.921 4.340 0.006 0.000 0.324 396 R C -0.683 175.896 176.300 0.465 0.000 0.968 396 R CA -0.878 55.376 56.100 0.258 0.000 0.837 396 R CB 1.336 31.726 30.300 0.149 0.000 1.133 396 R HN 0.197 nan 8.270 nan 0.000 0.450 397 F N 3.964 124.174 119.950 0.432 0.000 2.405 397 F HA 0.226 4.757 4.527 0.006 0.000 0.355 397 F C -0.201 175.704 175.800 0.175 0.000 1.121 397 F CA -0.839 57.380 58.000 0.365 0.000 1.112 397 F CB 0.836 39.945 39.000 0.182 0.000 1.126 397 F HN 0.518 nan 8.300 nan 0.000 0.481 398 E N 6.879 126.790 120.200 -0.480 0.000 2.248 398 E HA 0.392 4.746 4.350 0.006 0.000 0.267 398 E C -1.240 174.991 176.600 -0.616 0.000 0.877 398 E CA -1.115 55.015 56.400 -0.449 0.000 0.759 398 E CB 1.897 31.562 29.700 -0.058 0.000 1.182 398 E HN 0.472 nan 8.360 nan 0.000 0.418 399 M N 2.431 121.732 119.600 -0.500 0.000 2.250 399 M HA 0.342 4.825 4.480 0.006 0.000 0.344 399 M C 0.329 176.546 176.300 -0.138 0.000 1.150 399 M CA -0.200 54.913 55.300 -0.313 0.000 1.147 399 M CB 0.789 33.276 32.600 -0.188 0.000 1.498 399 M HN 0.548 nan 8.290 nan 0.000 0.461 400 R N 1.167 121.621 120.500 -0.076 0.000 2.549 400 R HA 0.581 4.924 4.340 0.006 0.000 0.267 400 R C -1.921 174.372 176.300 -0.012 0.000 1.045 400 R CA -1.382 54.700 56.100 -0.029 0.000 1.115 400 R CB -0.030 30.267 30.300 -0.005 0.000 1.121 400 R HN 0.465 nan 8.270 nan 0.000 0.543 401 P HA 0.000 nan 4.420 nan 0.000 0.216 401 P CA 0.000 63.102 63.100 0.003 0.000 0.800 401 P CB 0.000 31.702 31.700 0.004 0.000 0.726