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 1cc1_1_L DATA FIRST_RESID 12 DATA SEQUENCE VKISIDPLTR VEGHLKIEVE VKDGKVVDAK CSGGMFRGFE QILRGRDPRD DATA SEQUENCE SSQIVQRICG VCPTAHCTAS VMAQDDAFGV KVTTNGRITR NLIFGANYLQ DATA SEQUENCE SHILHFYHLA ALDYVKGPDV SPFVPRYANA DLLTDRIKDG AKADATNTYG DATA SEQUENCE LNQYLKALEI RRICHEMVAM FGGRMPHVQG MVVGGATEIP TADKVAEYAA DATA SEQUENCE RFKEVQKFVI EEYLPLIYTL GSVYTDLFET GIGWKNVIAF GVFPEDDDYK DATA SEQUENCE TFLLKPGVYI DGKDEEFDSK LVKEYVGHSF FDHSAPGGLH YSVGETNPNP DATA SEQUENCE DKPGAYSFVK APRYKDKPCE VGPLARMWVQ NPELSPVGQK LLKELYGIEA DATA SEQUENCE KKFRDLGDKA FSIMGRHVLR AEETWLTAVA VEKWLKQVQP GAETYVKSEI DATA SEQUENCE PDAAEGTGFT EAPRGALLHY LKIKDKKIEN YQIVSATLWN ANPRDDMGQR DATA SEQUENCE GPIEEALIGV PVPDIKNPVN VGRLVRSYDP XLGCAVH 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 12 V HA 0.000 nan 4.120 nan 0.000 0.244 12 V C 0.000 176.087 176.094 -0.012 0.000 1.182 12 V CA 0.000 62.294 62.300 -0.010 0.000 1.235 12 V CB 0.000 31.818 31.823 -0.008 0.000 1.184 13 K N 3.486 123.880 120.400 -0.011 0.000 2.138 13 K HA 0.969 5.288 4.320 -0.002 0.000 0.263 13 K C -0.959 175.638 176.600 -0.004 0.000 0.965 13 K CA -0.429 55.850 56.287 -0.013 0.000 0.868 13 K CB 1.750 34.239 32.500 -0.017 0.000 1.083 13 K HN 0.716 nan 8.250 nan 0.000 0.443 14 I N 1.377 121.946 120.570 -0.003 0.000 2.533 14 I HA 0.359 4.528 4.170 -0.002 0.000 0.290 14 I C -0.451 175.673 176.117 0.013 0.000 1.056 14 I CA -0.894 60.412 61.300 0.010 0.000 1.057 14 I CB 2.632 40.639 38.000 0.012 0.000 1.240 14 I HN 0.580 nan 8.210 nan 0.000 0.423 15 S N 6.624 122.337 115.700 0.023 0.000 2.482 15 S HA 0.702 5.171 4.470 -0.002 0.000 0.303 15 S C -0.479 174.147 174.600 0.043 0.000 1.091 15 S CA -0.548 57.667 58.200 0.026 0.000 1.057 15 S CB 1.767 64.980 63.200 0.022 0.000 1.031 15 S HN 0.376 nan 8.310 nan 0.000 0.485 16 I N 2.662 123.262 120.570 0.050 0.000 2.448 16 I HA 0.430 4.599 4.170 -0.002 0.000 0.281 16 I C -1.251 174.903 176.117 0.062 0.000 1.027 16 I CA -0.277 61.060 61.300 0.062 0.000 1.111 16 I CB 1.576 39.621 38.000 0.075 0.000 1.236 16 I HN 0.469 nan 8.210 nan 0.000 0.452 17 D N 7.921 128.356 120.400 0.059 0.000 2.613 17 D HA 0.363 5.002 4.640 -0.002 0.000 0.230 17 D C -2.446 173.890 176.300 0.060 0.000 1.365 17 D CA -0.791 53.251 54.000 0.070 0.000 0.976 17 D CB 2.175 43.022 40.800 0.078 0.000 1.415 17 D HN 0.257 nan 8.370 nan 0.000 0.589 18 P HA 0.337 nan 4.420 nan 0.000 0.282 18 P C -0.718 176.610 177.300 0.047 0.000 1.249 18 P CA -0.721 62.416 63.100 0.062 0.000 0.806 18 P CB 1.288 33.017 31.700 0.049 0.000 0.984 19 L N 3.169 124.426 121.223 0.057 0.000 2.268 19 L HA 0.222 4.561 4.340 -0.002 0.000 0.289 19 L C 0.855 177.749 176.870 0.041 0.000 1.064 19 L CA -0.105 54.768 54.840 0.055 0.000 0.824 19 L CB 0.282 42.384 42.059 0.070 0.000 1.202 19 L HN 0.624 nan 8.230 nan 0.000 0.433 20 T N 1.440 116.008 114.554 0.023 0.000 2.754 20 T HA 0.311 4.660 4.350 -0.002 0.000 0.286 20 T C 0.674 175.388 174.700 0.023 0.000 0.997 20 T CA -0.541 61.563 62.100 0.007 0.000 0.982 20 T CB 0.537 69.395 68.868 -0.018 0.000 1.027 20 T HN 0.710 nan 8.240 nan 0.000 0.529 21 R N -1.077 119.434 120.500 0.017 0.000 3.333 21 R HA -0.045 4.294 4.340 -0.002 0.000 0.256 21 R C -1.002 175.347 176.300 0.081 0.000 1.010 21 R CA 0.225 56.347 56.100 0.037 0.000 0.680 21 R CB -2.041 28.272 30.300 0.021 0.000 1.102 21 R HN 0.525 nan 8.270 nan 0.000 0.440 22 V N -0.348 119.615 119.914 0.080 0.000 3.147 22 V HA 0.254 4.374 4.120 -0.002 0.000 0.306 22 V C -0.547 175.594 176.094 0.079 0.000 1.209 22 V CA -0.910 61.457 62.300 0.111 0.000 1.023 22 V CB 2.297 34.180 31.823 0.099 0.000 1.059 22 V HN 0.168 nan 8.190 nan 0.000 0.435 23 E N 1.893 122.150 120.200 0.094 0.000 2.283 23 E HA 0.572 4.921 4.350 -0.002 0.000 0.278 23 E C 0.247 176.874 176.600 0.046 0.000 1.027 23 E CA 1.066 57.506 56.400 0.068 0.000 0.843 23 E CB 1.319 31.075 29.700 0.094 0.000 1.062 23 E HN 1.285 nan 8.360 nan 0.000 0.401 24 G N 4.066 112.854 108.800 -0.019 0.000 2.725 24 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.220 24 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.220 24 G C -0.727 174.070 174.900 -0.173 0.000 1.357 24 G CA -0.400 44.660 45.100 -0.067 0.000 0.866 24 G HN 0.748 nan 8.290 nan 0.000 0.548 25 H N -0.413 118.722 119.070 0.109 0.000 2.705 25 H HA 0.499 5.054 4.556 -0.002 0.000 0.291 25 H C -0.080 175.325 175.328 0.129 0.000 1.085 25 H CA 0.044 56.161 56.048 0.115 0.000 1.357 25 H CB 1.246 31.084 29.762 0.125 0.000 1.419 25 H HN 0.528 nan 8.280 nan 0.000 0.462 26 L N 3.464 124.789 121.223 0.170 0.000 2.408 26 L HA 0.383 4.722 4.340 -0.002 0.000 0.268 26 L C -0.780 176.169 176.870 0.131 0.000 0.986 26 L CA -0.616 54.313 54.840 0.149 0.000 0.820 26 L CB 2.029 44.156 42.059 0.113 0.000 1.303 26 L HN 0.464 nan 8.230 nan 0.000 0.411 27 K N 5.444 125.923 120.400 0.131 0.000 2.426 27 K HA 0.637 4.956 4.320 -0.002 0.000 0.254 27 K C -1.765 174.889 176.600 0.090 0.000 0.936 27 K CA -0.666 55.686 56.287 0.108 0.000 0.801 27 K CB 1.312 33.882 32.500 0.116 0.000 1.139 27 K HN 0.565 nan 8.250 nan 0.000 0.424 28 I N 2.755 123.366 120.570 0.069 0.000 2.465 28 I HA 0.354 4.523 4.170 -0.002 0.000 0.291 28 I C -0.319 175.816 176.117 0.031 0.000 1.014 28 I CA -0.363 60.967 61.300 0.050 0.000 1.093 28 I CB 1.214 39.245 38.000 0.050 0.000 1.267 28 I HN 0.869 nan 8.210 nan 0.000 0.431 29 E N 5.637 125.840 120.200 0.005 0.000 2.234 29 E HA 0.743 5.092 4.350 -0.002 0.000 0.266 29 E C -1.088 175.496 176.600 -0.027 0.000 0.877 29 E CA -0.681 55.710 56.400 -0.015 0.000 0.758 29 E CB 2.317 31.992 29.700 -0.042 0.000 1.170 29 E HN 0.561 nan 8.360 nan 0.000 0.415 30 V N -3.097 116.805 119.914 -0.020 0.000 3.040 30 V HA 1.036 5.155 4.120 -0.002 0.000 0.312 30 V C -0.139 175.939 176.094 -0.027 0.000 1.115 30 V CA -0.347 61.937 62.300 -0.025 0.000 0.998 30 V CB 1.254 33.068 31.823 -0.014 0.000 1.042 30 V HN 1.235 nan 8.190 nan 0.000 0.433 31 E N 1.080 121.261 120.200 -0.031 0.000 2.176 31 E HA 0.746 5.095 4.350 -0.002 0.000 0.267 31 E C -1.046 175.539 176.600 -0.024 0.000 0.893 31 E CA -0.672 55.711 56.400 -0.028 0.000 0.761 31 E CB 1.877 31.557 29.700 -0.034 0.000 1.133 31 E HN 1.131 nan 8.360 nan 0.000 0.409 32 V N 2.393 122.296 119.914 -0.020 0.000 2.513 32 V HA 0.753 4.872 4.120 -0.002 0.000 0.299 32 V C -0.103 175.981 176.094 -0.016 0.000 1.035 32 V CA -0.764 61.526 62.300 -0.018 0.000 0.889 32 V CB 1.688 33.501 31.823 -0.017 0.000 0.988 32 V HN 0.826 nan 8.190 nan 0.000 0.440 33 K N 2.393 122.783 120.400 -0.016 0.000 2.553 33 K HA 0.539 4.858 4.320 -0.002 0.000 0.250 33 K C -0.012 176.581 176.600 -0.012 0.000 0.953 33 K CA 0.439 56.718 56.287 -0.014 0.000 0.800 33 K CB 1.656 34.147 32.500 -0.015 0.000 1.243 33 K HN 0.957 nan 8.250 nan 0.000 0.435 34 D N 2.136 122.531 120.400 -0.010 0.000 2.723 34 D HA -0.104 4.535 4.640 -0.002 0.000 0.236 34 D C 0.808 177.104 176.300 -0.007 0.000 1.138 34 D CA 1.456 55.451 54.000 -0.008 0.000 0.676 34 D CB -2.226 38.569 40.800 -0.007 0.000 1.069 34 D HN 1.595 nan 8.370 nan 0.000 0.430 35 G N -1.389 107.406 108.800 -0.008 0.000 2.168 35 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.257 35 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.257 35 G C 0.290 175.185 174.900 -0.007 0.000 0.997 35 G CA 1.259 46.354 45.100 -0.008 0.000 0.708 35 G HN 1.285 nan 8.290 nan 0.000 0.520 36 K N -0.773 119.621 120.400 -0.009 0.000 2.469 36 K HA 0.546 4.865 4.320 -0.002 0.000 0.254 36 K C -0.159 176.433 176.600 -0.014 0.000 0.939 36 K CA -1.051 55.231 56.287 -0.009 0.000 0.812 36 K CB 2.876 35.371 32.500 -0.008 0.000 1.301 36 K HN -0.000 nan 8.250 nan 0.000 0.433 37 V N 3.040 122.946 119.914 -0.014 0.000 2.479 37 V HA -0.029 4.090 4.120 -0.002 0.000 0.281 37 V C 1.178 177.257 176.094 -0.026 0.000 1.031 37 V CA 0.190 62.479 62.300 -0.019 0.000 1.038 37 V CB 0.889 32.703 31.823 -0.015 0.000 0.981 37 V HN 0.739 nan 8.190 nan 0.000 0.478 38 V N 0.681 120.577 119.914 -0.029 0.000 3.621 38 V HA 0.445 4.565 4.120 -0.002 0.000 0.263 38 V C 0.300 176.368 176.094 -0.042 0.000 1.272 38 V CA 0.593 62.872 62.300 -0.034 0.000 1.080 38 V CB 0.547 32.352 31.823 -0.029 0.000 0.816 38 V HN 0.791 nan 8.190 nan 0.000 0.451 39 D N -0.655 119.719 120.400 -0.043 0.000 2.654 39 D HA 0.770 5.409 4.640 -0.002 0.000 0.231 39 D C -1.044 175.225 176.300 -0.051 0.000 1.239 39 D CA 0.543 54.512 54.000 -0.051 0.000 0.790 39 D CB 2.240 43.007 40.800 -0.055 0.000 1.480 39 D HN 0.555 nan 8.370 nan 0.000 0.442 40 A N 1.674 124.460 122.820 -0.057 0.000 2.594 40 A HA 0.808 5.127 4.320 -0.002 0.000 0.295 40 A C -1.383 176.161 177.584 -0.067 0.000 1.071 40 A CA -0.730 51.277 52.037 -0.051 0.000 0.685 40 A CB 1.622 20.605 19.000 -0.029 0.000 1.285 40 A HN 0.359 nan 8.150 nan 0.000 0.405 41 K N 0.101 120.456 120.400 -0.075 0.000 2.482 41 K HA 0.555 4.874 4.320 -0.002 0.000 0.251 41 K C -1.603 175.014 176.600 0.029 0.000 0.936 41 K CA -0.349 55.878 56.287 -0.101 0.000 0.791 41 K CB 2.231 34.502 32.500 -0.383 0.000 1.213 41 K HN 0.755 nan 8.250 nan 0.000 0.428 42 C N 2.197 121.602 119.300 0.175 0.000 2.345 42 C HA 0.667 5.126 4.460 -0.002 0.000 0.323 42 C C -0.667 174.463 174.990 0.233 0.000 1.276 42 C CA -0.148 58.964 59.018 0.156 0.000 1.543 42 C CB 0.206 28.006 27.740 0.098 0.000 2.211 42 C HN 0.796 nan 8.230 nan 0.000 0.493 43 S N 3.322 119.133 115.700 0.185 0.000 2.502 43 S HA 0.709 5.178 4.470 -0.002 0.000 0.304 43 S C -0.027 174.679 174.600 0.176 0.000 1.097 43 S CA -0.362 57.949 58.200 0.185 0.000 1.045 43 S CB 1.715 65.040 63.200 0.209 0.000 1.019 43 S HN 1.113 nan 8.310 nan 0.000 0.481 44 G N 0.843 109.754 108.800 0.184 0.000 2.356 44 G HA2 0.490 4.449 3.960 -0.002 0.000 0.312 44 G HA3 0.490 4.449 3.960 -0.002 0.000 0.312 44 G C 0.660 175.799 174.900 0.399 0.000 1.096 44 G CA -0.720 44.542 45.100 0.270 0.000 0.950 44 G HN 0.831 nan 8.290 nan 0.000 0.428 45 G N 1.990 111.019 108.800 0.383 0.000 3.042 45 G HA2 0.257 4.217 3.960 -0.002 0.000 0.212 45 G HA3 0.257 4.217 3.960 -0.002 0.000 0.212 45 G C 0.463 175.582 174.900 0.364 0.000 1.166 45 G CA -0.078 45.268 45.100 0.410 0.000 0.767 45 G HN 0.497 nan 8.290 nan 0.000 0.546 46 M N 0.679 120.457 119.600 0.296 0.000 2.263 46 M HA 0.627 5.106 4.480 -0.002 0.000 0.295 46 M C -2.268 174.020 176.300 -0.020 0.000 1.028 46 M CA -1.185 54.131 55.300 0.027 0.000 0.921 46 M CB 2.277 34.820 32.600 -0.095 0.000 1.601 46 M HN -0.029 nan 8.290 nan 0.000 0.440 47 F N 4.743 124.383 119.950 -0.517 0.000 2.551 47 F HA 0.587 5.113 4.527 -0.002 0.000 0.316 47 F C 0.123 175.755 175.800 -0.280 0.000 1.089 47 F CA -0.335 57.350 58.000 -0.524 0.000 0.915 47 F CB 1.755 40.016 39.000 -1.232 0.000 1.186 47 F HN 0.801 nan 8.300 nan 0.000 0.456 48 R N 2.285 122.248 120.500 -0.895 0.000 2.350 48 R HA 0.325 4.664 4.340 -0.002 0.000 0.199 48 R C 0.376 176.039 176.300 -1.061 0.000 0.876 48 R CA 0.278 55.940 56.100 -0.730 0.000 1.062 48 R CB 0.759 30.868 30.300 -0.318 0.000 1.263 48 R HN 0.972 nan 8.270 nan 0.000 0.641 49 G N 1.266 109.245 108.800 -1.368 0.000 2.370 49 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.268 49 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.268 49 G C 0.228 174.965 174.900 -0.271 0.000 1.122 49 G CA -0.155 44.501 45.100 -0.741 0.000 0.963 49 G HN 0.220 nan 8.290 nan 0.000 0.500 50 F N 0.194 120.035 119.950 -0.181 0.000 2.161 50 F HA -0.028 4.498 4.527 -0.002 0.000 0.300 50 F C 2.509 178.266 175.800 -0.072 0.000 1.089 50 F CA 2.028 59.950 58.000 -0.129 0.000 1.282 50 F CB -0.016 38.901 39.000 -0.139 0.000 1.010 50 F HN 0.453 nan 8.300 nan 0.000 0.485 51 E N -0.455 119.870 120.200 0.209 0.000 2.338 51 E HA -0.205 4.144 4.350 -0.002 0.000 0.197 51 E C 1.936 178.620 176.600 0.141 0.000 1.007 51 E CA 0.915 57.433 56.400 0.197 0.000 0.849 51 E CB -0.147 29.707 29.700 0.256 0.000 0.774 51 E HN 0.599 nan 8.360 nan 0.000 0.506 52 Q N -0.111 119.746 119.800 0.096 0.000 2.200 52 Q HA 0.068 4.407 4.340 -0.002 0.000 0.197 52 Q C 2.190 178.187 176.000 -0.006 0.000 0.953 52 Q CA 0.413 56.257 55.803 0.068 0.000 0.851 52 Q CB 0.171 28.963 28.738 0.090 0.000 0.938 52 Q HN 0.251 nan 8.270 nan 0.000 0.488 53 I N 1.104 121.621 120.570 -0.089 0.000 2.264 53 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 53 I C 1.987 178.043 176.117 -0.102 0.000 1.111 53 I CA 1.182 62.395 61.300 -0.144 0.000 1.382 53 I CB -0.101 37.716 38.000 -0.306 0.000 1.060 53 I HN 0.181 nan 8.210 nan 0.000 0.418 54 L N 0.136 121.308 121.223 -0.084 0.000 2.291 54 L HA -0.076 4.263 4.340 -0.002 0.000 0.214 54 L C 1.089 177.948 176.870 -0.017 0.000 1.120 54 L CA 0.402 55.191 54.840 -0.085 0.000 0.799 54 L CB -0.393 41.554 42.059 -0.187 0.000 0.925 54 L HN 0.128 nan 8.230 nan 0.000 0.446 55 R N 0.139 120.648 120.500 0.015 0.000 2.538 55 R HA 0.152 4.491 4.340 -0.002 0.000 0.282 55 R C 1.237 177.550 176.300 0.022 0.000 1.009 55 R CA 0.803 56.926 56.100 0.039 0.000 1.063 55 R CB -0.044 30.285 30.300 0.049 0.000 0.945 55 R HN 0.292 nan 8.270 nan 0.000 0.414 56 G N 2.115 110.934 108.800 0.031 0.000 2.199 56 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.254 56 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.254 56 G C 0.213 175.123 174.900 0.017 0.000 0.982 56 G CA -0.025 45.087 45.100 0.021 0.000 0.632 56 G HN 0.541 nan 8.290 nan 0.000 0.529 57 R N 0.613 121.123 120.500 0.017 0.000 2.577 57 R HA 0.409 4.748 4.340 -0.002 0.000 0.269 57 R C -0.050 176.272 176.300 0.037 0.000 1.084 57 R CA -0.425 55.684 56.100 0.015 0.000 1.163 57 R CB 0.496 30.793 30.300 -0.006 0.000 1.100 57 R HN 0.234 nan 8.270 nan 0.000 0.547 58 D N 2.071 122.494 120.400 0.039 0.000 2.450 58 D HA -0.004 4.635 4.640 -0.002 0.000 0.247 58 D C -1.638 174.720 176.300 0.098 0.000 1.162 58 D CA -1.709 52.330 54.000 0.065 0.000 0.879 58 D CB 1.221 42.056 40.800 0.058 0.000 1.163 58 D HN 0.159 nan 8.370 nan 0.000 0.472 59 P HA -0.143 nan 4.420 nan 0.000 0.217 59 P C 1.109 178.523 177.300 0.189 0.000 1.148 59 P CA 1.284 64.517 63.100 0.221 0.000 0.828 59 P CB 0.168 32.086 31.700 0.364 0.000 0.783 60 R N -0.733 119.884 120.500 0.195 0.000 2.152 60 R HA -0.104 4.235 4.340 -0.002 0.000 0.232 60 R C 1.601 177.930 176.300 0.049 0.000 1.117 60 R CA 1.176 57.338 56.100 0.103 0.000 0.981 60 R CB -0.710 29.672 30.300 0.137 0.000 0.870 60 R HN 0.224 nan 8.270 nan 0.000 0.451 61 D N 0.048 120.474 120.400 0.044 0.000 2.219 61 D HA -0.118 4.521 4.640 -0.002 0.000 0.205 61 D C 1.948 178.235 176.300 -0.021 0.000 0.970 61 D CA 1.519 55.523 54.000 0.007 0.000 0.851 61 D CB -0.149 40.650 40.800 -0.002 0.000 0.943 61 D HN 0.207 nan 8.370 nan 0.000 0.488 62 S N 0.378 116.063 115.700 -0.024 0.000 2.383 62 S HA -0.207 4.262 4.470 -0.002 0.000 0.229 62 S C 2.031 176.603 174.600 -0.045 0.000 1.030 62 S CA 1.607 59.750 58.200 -0.095 0.000 1.002 62 S CB -0.648 62.487 63.200 -0.109 0.000 0.829 62 S HN 0.272 nan 8.310 nan 0.000 0.467 63 S N 0.743 116.443 115.700 -0.000 0.000 2.469 63 S HA -0.029 4.441 4.470 -0.002 0.000 0.238 63 S C 1.860 176.449 174.600 -0.018 0.000 0.998 63 S CA 0.663 58.863 58.200 0.001 0.000 0.957 63 S CB -0.351 62.843 63.200 -0.009 0.000 0.764 63 S HN 0.448 nan 8.310 nan 0.000 0.514 64 Q N 0.934 120.716 119.800 -0.031 0.000 2.200 64 Q HA 0.341 4.680 4.340 -0.002 0.000 0.197 64 Q C 2.296 178.249 176.000 -0.078 0.000 0.953 64 Q CA 0.686 56.462 55.803 -0.045 0.000 0.851 64 Q CB -0.401 28.318 28.738 -0.033 0.000 0.938 64 Q HN 0.568 nan 8.270 nan 0.000 0.488 65 I N 1.203 121.735 120.570 -0.063 0.000 2.142 65 I HA -0.225 3.944 4.170 -0.002 0.000 0.240 65 I C 2.324 178.426 176.117 -0.026 0.000 1.078 65 I CA 1.360 62.638 61.300 -0.036 0.000 1.343 65 I CB -0.517 37.459 38.000 -0.040 0.000 1.046 65 I HN 0.032 nan 8.210 nan 0.000 0.405 66 V N -1.525 118.330 119.914 -0.100 0.000 2.867 66 V HA -0.247 3.872 4.120 -0.002 0.000 0.260 66 V C 2.062 177.990 176.094 -0.276 0.000 1.099 66 V CA 1.416 63.590 62.300 -0.209 0.000 1.122 66 V CB -0.991 30.817 31.823 -0.025 0.000 0.708 66 V HN 0.485 nan 8.190 nan 0.000 0.490 67 Q N 0.273 119.973 119.800 -0.167 0.000 2.167 67 Q HA -0.114 4.225 4.340 -0.002 0.000 0.202 67 Q C 2.205 178.031 176.000 -0.289 0.000 0.970 67 Q CA 1.459 57.179 55.803 -0.137 0.000 0.855 67 Q CB -0.114 28.579 28.738 -0.075 0.000 0.911 67 Q HN 0.528 nan 8.270 nan 0.000 0.438 68 R N 0.204 120.467 120.500 -0.395 0.000 2.339 68 R HA 0.026 4.366 4.340 -0.002 0.000 0.199 68 R C 1.557 177.739 176.300 -0.197 0.000 1.018 68 R CA 0.412 56.347 56.100 -0.276 0.000 1.036 68 R CB -0.181 30.063 30.300 -0.094 0.000 0.899 68 R HN 0.290 nan 8.270 nan 0.000 0.473 69 I N -1.593 118.610 120.570 -0.611 0.000 2.315 69 I HA -0.180 3.989 4.170 -0.002 0.000 0.248 69 I C 0.477 176.429 176.117 -0.276 0.000 1.117 69 I CA 0.689 61.479 61.300 -0.849 0.000 1.404 69 I CB 0.235 37.522 38.000 -1.188 0.000 1.071 69 I HN 0.125 nan 8.210 nan 0.000 0.419 70 C N -0.014 119.221 119.300 -0.107 0.000 2.832 70 C HA 0.489 4.948 4.460 -0.002 0.000 0.383 70 C C 1.311 176.423 174.990 0.204 0.000 1.046 70 C CA -0.761 58.309 59.018 0.087 0.000 1.242 70 C CB 0.643 28.462 27.740 0.132 0.000 1.693 70 C HN 0.536 nan 8.230 nan 0.000 0.497 71 G N 3.045 111.952 108.800 0.179 0.000 2.744 71 G HA2 0.091 4.050 3.960 -0.002 0.000 0.211 71 G HA3 0.091 4.050 3.960 -0.002 0.000 0.211 71 G C 0.998 175.925 174.900 0.046 0.000 1.143 71 G CA 1.229 46.366 45.100 0.062 0.000 0.788 71 G HN 0.728 nan 8.290 nan 0.000 0.534 72 V N 0.322 120.300 119.914 0.106 0.000 2.575 72 V HA -0.018 4.101 4.120 -0.002 0.000 0.242 72 V C 1.945 178.129 176.094 0.149 0.000 1.045 72 V CA 1.428 63.802 62.300 0.123 0.000 1.065 72 V CB 0.186 32.079 31.823 0.116 0.000 0.717 72 V HN 0.598 nan 8.190 nan 0.000 0.467 73 C N -0.866 118.532 119.300 0.162 0.000 2.667 73 C HA 0.486 4.945 4.460 -0.002 0.000 0.261 73 C C -0.383 174.733 174.990 0.210 0.000 1.590 73 C CA -1.446 57.677 59.018 0.175 0.000 1.668 73 C CB -0.333 27.490 27.740 0.139 0.000 2.962 73 C HN 0.366 nan 8.230 nan 0.000 0.525 74 P HA -0.127 nan 4.420 nan 0.000 0.217 74 P C 1.605 178.974 177.300 0.115 0.000 1.151 74 P CA 2.429 65.663 63.100 0.223 0.000 0.828 74 P CB -0.105 31.787 31.700 0.320 0.000 0.788 75 T N -1.750 112.845 114.554 0.069 0.000 2.833 75 T HA -0.037 4.313 4.350 -0.002 0.000 0.269 75 T C 2.133 176.570 174.700 -0.438 0.000 1.054 75 T CA 1.261 63.318 62.100 -0.073 0.000 1.135 75 T CB -1.065 67.869 68.868 0.110 0.000 0.869 75 T HN 0.044 nan 8.240 nan 0.000 0.466 76 A N 1.767 124.383 122.820 -0.341 0.000 1.873 76 A HA -0.131 4.188 4.320 -0.002 0.000 0.215 76 A C 2.345 179.634 177.584 -0.491 0.000 1.186 76 A CA 1.326 53.033 52.037 -0.550 0.000 0.616 76 A CB -0.932 17.977 19.000 -0.151 0.000 0.823 76 A HN 0.642 nan 8.150 nan 0.000 0.442 77 H N -1.398 117.548 119.070 -0.208 0.000 2.389 77 H HA -0.134 4.421 4.556 -0.002 0.000 0.299 77 H C 2.457 177.625 175.328 -0.266 0.000 1.081 77 H CA 1.409 57.338 56.048 -0.199 0.000 1.345 77 H CB -0.635 29.119 29.762 -0.012 0.000 1.393 77 H HN 0.602 nan 8.280 nan 0.000 0.520 78 C N 0.998 120.247 119.300 -0.084 0.000 2.432 78 C HA -0.142 4.317 4.460 -0.002 0.000 0.277 78 C C 2.907 177.780 174.990 -0.196 0.000 1.249 78 C CA 1.684 60.641 59.018 -0.102 0.000 1.725 78 C CB -1.021 26.677 27.740 -0.070 0.000 2.028 78 C HN 0.525 nan 8.230 nan 0.000 0.477 79 T N 0.846 115.198 114.554 -0.337 0.000 2.684 79 T HA -0.124 4.225 4.350 -0.002 0.000 0.267 79 T C 2.094 176.617 174.700 -0.295 0.000 1.036 79 T CA 1.891 63.779 62.100 -0.353 0.000 1.148 79 T CB -0.614 67.875 68.868 -0.631 0.000 0.863 79 T HN 0.704 nan 8.240 nan 0.000 0.436 80 A N 0.815 123.389 122.820 -0.411 0.000 1.933 80 A HA -0.102 4.217 4.320 -0.002 0.000 0.218 80 A C 2.570 179.930 177.584 -0.372 0.000 1.175 80 A CA 2.161 53.927 52.037 -0.452 0.000 0.628 80 A CB -1.005 17.541 19.000 -0.757 0.000 0.814 80 A HN 0.449 nan 8.150 nan 0.000 0.444 81 S N -0.462 115.042 115.700 -0.328 0.000 2.355 81 S HA -0.135 4.334 4.470 -0.002 0.000 0.222 81 S C 2.057 176.643 174.600 -0.023 0.000 1.031 81 S CA 1.902 60.112 58.200 0.017 0.000 0.993 81 S CB -0.753 62.543 63.200 0.161 0.000 0.859 81 S HN 0.939 nan 8.310 nan 0.000 0.453 82 V N 0.076 119.945 119.914 -0.074 0.000 2.515 82 V HA -0.070 4.049 4.120 -0.002 0.000 0.250 82 V C 2.191 178.240 176.094 -0.075 0.000 1.058 82 V CA 1.883 64.133 62.300 -0.083 0.000 1.064 82 V CB -0.955 30.828 31.823 -0.066 0.000 0.675 82 V HN 0.466 nan 8.190 nan 0.000 0.461 83 M N 0.679 120.251 119.600 -0.047 0.000 2.200 83 M HA 0.069 4.549 4.480 -0.002 0.000 0.265 83 M C 2.520 178.823 176.300 0.004 0.000 1.066 83 M CA 1.860 57.175 55.300 0.025 0.000 1.127 83 M CB -0.510 32.130 32.600 0.066 0.000 1.379 83 M HN 0.500 nan 8.290 nan 0.000 0.420 84 A N 0.221 123.012 122.820 -0.048 0.000 1.898 84 A HA -0.188 4.132 4.320 -0.002 0.000 0.216 84 A C 1.998 179.547 177.584 -0.058 0.000 1.181 84 A CA 1.435 53.431 52.037 -0.070 0.000 0.620 84 A CB -0.583 18.345 19.000 -0.121 0.000 0.819 84 A HN 0.542 nan 8.150 nan 0.000 0.442 85 Q N -0.459 119.278 119.800 -0.105 0.000 2.083 85 Q HA -0.148 4.191 4.340 -0.002 0.000 0.198 85 Q C 1.473 177.296 176.000 -0.296 0.000 0.969 85 Q CA 1.301 56.943 55.803 -0.269 0.000 0.838 85 Q CB -0.202 28.235 28.738 -0.501 0.000 0.900 85 Q HN 0.569 nan 8.270 nan 0.000 0.436 86 D N 0.867 121.154 120.400 -0.188 0.000 2.104 86 D HA -0.176 4.463 4.640 -0.002 0.000 0.194 86 D C 1.512 177.818 176.300 0.010 0.000 0.994 86 D CA 1.314 55.256 54.000 -0.095 0.000 0.830 86 D CB -0.307 40.467 40.800 -0.043 0.000 0.959 86 D HN 0.184 nan 8.370 nan 0.000 0.452 87 D N 0.409 120.827 120.400 0.031 0.000 2.092 87 D HA -0.112 4.527 4.640 -0.002 0.000 0.193 87 D C 1.939 178.298 176.300 0.097 0.000 0.994 87 D CA 1.828 55.868 54.000 0.066 0.000 0.828 87 D CB -0.201 40.646 40.800 0.079 0.000 0.963 87 D HN 0.097 nan 8.370 nan 0.000 0.450 88 A N -0.639 122.260 122.820 0.131 0.000 1.898 88 A HA -0.072 4.247 4.320 -0.002 0.000 0.216 88 A C 2.289 180.046 177.584 0.288 0.000 1.181 88 A CA 0.944 53.097 52.037 0.193 0.000 0.620 88 A CB -1.091 18.045 19.000 0.227 0.000 0.819 88 A HN 0.396 nan 8.150 nan 0.000 0.442 89 F N -0.430 119.513 119.950 -0.011 0.000 2.748 89 F HA 0.232 4.759 4.527 -0.000 0.000 0.299 89 F C 1.817 177.605 175.800 -0.020 0.000 1.154 89 F CA 0.361 58.353 58.000 -0.012 0.000 1.446 89 F CB 0.096 39.090 39.000 -0.011 0.000 1.112 89 F HN 0.403 nan 8.300 nan 0.000 0.584 90 G N 1.439 110.335 108.800 0.161 0.000 2.246 90 G HA2 -0.260 3.700 3.960 -0.002 0.000 0.273 90 G HA3 -0.260 3.700 3.960 -0.002 0.000 0.273 90 G C -0.251 174.673 174.900 0.041 0.000 1.055 90 G CA 0.019 45.161 45.100 0.071 0.000 0.851 90 G HN 0.149 nan 8.290 nan 0.000 0.500 91 V N -0.444 119.490 119.914 0.033 0.000 2.481 91 V HA 0.626 4.745 4.120 -0.002 0.000 0.286 91 V C 0.486 176.541 176.094 -0.065 0.000 1.042 91 V CA -0.550 61.736 62.300 -0.024 0.000 0.928 91 V CB 1.825 33.617 31.823 -0.051 0.000 0.986 91 V HN 0.429 nan 8.190 nan 0.000 0.462 92 K N 4.421 124.770 120.400 -0.085 0.000 2.389 92 K HA 0.501 4.821 4.320 -0.002 0.000 0.261 92 K C -0.490 176.042 176.600 -0.114 0.000 1.014 92 K CA -0.532 55.685 56.287 -0.116 0.000 0.920 92 K CB 1.115 33.556 32.500 -0.100 0.000 1.149 92 K HN 0.663 nan 8.250 nan 0.000 0.444 93 V N 1.919 121.763 119.914 -0.116 0.000 2.872 93 V HA 0.248 4.367 4.120 -0.002 0.000 0.307 93 V C 0.457 176.507 176.094 -0.074 0.000 1.072 93 V CA -0.064 62.189 62.300 -0.079 0.000 1.148 93 V CB 0.342 32.155 31.823 -0.018 0.000 0.954 93 V HN 0.886 nan 8.190 nan 0.000 0.490 94 T N 1.169 115.686 114.554 -0.063 0.000 2.788 94 T HA 0.230 4.579 4.350 -0.002 0.000 0.287 94 T C 1.130 175.799 174.700 -0.052 0.000 1.007 94 T CA 0.360 62.426 62.100 -0.057 0.000 1.005 94 T CB 0.763 69.601 68.868 -0.050 0.000 1.012 94 T HN 0.815 nan 8.240 nan 0.000 0.530 95 T N 0.617 115.137 114.554 -0.055 0.000 2.708 95 T HA -0.105 4.244 4.350 -0.002 0.000 0.266 95 T C 1.972 176.626 174.700 -0.078 0.000 1.037 95 T CA 1.319 63.382 62.100 -0.061 0.000 1.146 95 T CB -0.500 68.334 68.868 -0.057 0.000 0.865 95 T HN 0.702 nan 8.240 nan 0.000 0.435 96 N N 0.299 118.954 118.700 -0.076 0.000 2.244 96 N HA -0.074 4.666 4.740 -0.002 0.000 0.183 96 N C 2.169 177.618 175.510 -0.102 0.000 1.016 96 N CA 0.864 53.855 53.050 -0.099 0.000 0.866 96 N CB -0.102 38.331 38.487 -0.091 0.000 0.980 96 N HN 0.429 nan 8.380 nan 0.000 0.430 97 G N 1.185 109.946 108.800 -0.066 0.000 2.402 97 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.216 97 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.216 97 G C 1.557 176.427 174.900 -0.050 0.000 1.162 97 G CA 0.303 45.377 45.100 -0.043 0.000 0.777 97 G HN 0.273 nan 8.290 nan 0.000 0.539 98 R N 0.093 120.563 120.500 -0.050 0.000 2.075 98 R HA 0.047 4.386 4.340 -0.002 0.000 0.232 98 R C 2.507 178.715 176.300 -0.155 0.000 1.126 98 R CA 1.168 57.238 56.100 -0.049 0.000 0.963 98 R CB -0.331 29.965 30.300 -0.005 0.000 0.858 98 R HN 0.413 nan 8.270 nan 0.000 0.435 99 I N 0.316 120.769 120.570 -0.195 0.000 2.252 99 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 99 I C 2.108 178.065 176.117 -0.266 0.000 1.102 99 I CA 1.530 62.652 61.300 -0.297 0.000 1.385 99 I CB -0.363 37.495 38.000 -0.235 0.000 1.064 99 I HN 0.220 nan 8.210 nan 0.000 0.414 100 T N 0.677 115.106 114.554 -0.208 0.000 2.720 100 T HA -0.154 4.195 4.350 -0.002 0.000 0.268 100 T C 1.975 176.637 174.700 -0.063 0.000 1.037 100 T CA 1.233 63.214 62.100 -0.199 0.000 1.144 100 T CB -0.232 68.505 68.868 -0.219 0.000 0.864 100 T HN 0.319 nan 8.240 nan 0.000 0.444 101 R N 1.010 121.486 120.500 -0.040 0.000 2.115 101 R HA 0.038 4.377 4.340 -0.002 0.000 0.230 101 R C 2.210 178.572 176.300 0.103 0.000 1.111 101 R CA 1.157 57.282 56.100 0.041 0.000 0.976 101 R CB -0.372 29.942 30.300 0.023 0.000 0.870 101 R HN 0.552 nan 8.270 nan 0.000 0.445 102 N N 0.626 119.291 118.700 -0.059 0.000 2.216 102 N HA -0.069 4.670 4.740 -0.002 0.000 0.183 102 N C 1.797 177.312 175.510 0.008 0.000 1.017 102 N CA 0.590 53.543 53.050 -0.162 0.000 0.861 102 N CB 0.017 37.900 38.487 -1.006 0.000 0.986 102 N HN 0.101 nan 8.380 nan 0.000 0.428 103 L N 0.783 122.022 121.223 0.027 0.000 2.056 103 L HA -0.112 4.227 4.340 -0.002 0.000 0.207 103 L C 2.087 179.204 176.870 0.411 0.000 1.078 103 L CA 0.906 55.859 54.840 0.188 0.000 0.749 103 L CB -0.341 41.690 42.059 -0.048 0.000 0.901 103 L HN 0.195 nan 8.230 nan 0.000 0.433 104 I N -0.836 119.955 120.570 0.369 0.000 2.142 104 I HA -0.360 3.809 4.170 -0.002 0.000 0.240 104 I C 2.458 178.844 176.117 0.448 0.000 1.078 104 I CA 1.752 63.289 61.300 0.395 0.000 1.343 104 I CB -0.318 37.855 38.000 0.287 0.000 1.046 104 I HN 0.164 nan 8.210 nan 0.000 0.405 105 F N 1.319 121.433 119.950 0.273 0.000 2.146 105 F HA -0.133 4.394 4.527 -0.001 0.000 0.298 105 F C 2.385 178.480 175.800 0.492 0.000 1.096 105 F CA 0.979 59.182 58.000 0.338 0.000 1.275 105 F CB -0.200 38.981 39.000 0.303 0.000 1.008 105 F HN 0.040 nan 8.300 nan 0.000 0.480 106 G N -0.072 109.016 108.800 0.481 0.000 2.422 106 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.218 106 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.218 106 G C 1.697 176.768 174.900 0.285 0.000 1.146 106 G CA 0.690 45.932 45.100 0.237 0.000 0.769 106 G HN 0.513 nan 8.290 nan 0.000 0.547 107 A N 0.798 123.830 122.820 0.353 0.000 1.972 107 A HA -0.065 4.254 4.320 -0.002 0.000 0.219 107 A C 2.119 179.866 177.584 0.271 0.000 1.169 107 A CA 1.932 54.133 52.037 0.272 0.000 0.635 107 A CB -0.411 18.712 19.000 0.205 0.000 0.810 107 A HN 0.436 nan 8.150 nan 0.000 0.446 108 N N -2.162 116.744 118.700 0.343 0.000 2.446 108 N HA -0.033 4.706 4.740 -0.002 0.000 0.179 108 N C 1.290 176.952 175.510 0.254 0.000 1.054 108 N CA 0.544 53.793 53.050 0.331 0.000 0.905 108 N CB -0.321 38.393 38.487 0.378 0.000 0.973 108 N HN 0.476 nan 8.380 nan 0.000 0.448 109 Y N 0.756 121.101 120.300 0.074 0.000 2.181 109 Y HA -0.050 4.499 4.550 -0.002 0.000 0.288 109 Y C 1.812 177.622 175.900 -0.149 0.000 1.146 109 Y CA 1.322 59.352 58.100 -0.117 0.000 1.164 109 Y CB -0.143 38.272 38.460 -0.074 0.000 0.982 109 Y HN 0.080 nan 8.280 nan 0.000 0.515 110 L N -0.550 120.789 121.223 0.193 0.000 2.017 110 L HA -0.257 4.082 4.340 -0.002 0.000 0.208 110 L C 2.626 179.581 176.870 0.141 0.000 1.073 110 L CA 1.649 56.604 54.840 0.193 0.000 0.745 110 L CB -0.794 41.393 42.059 0.213 0.000 0.894 110 L HN 0.221 nan 8.230 nan 0.000 0.432 111 Q N 0.114 119.977 119.800 0.105 0.000 2.030 111 Q HA -0.251 4.088 4.340 -0.002 0.000 0.204 111 Q C 2.362 178.391 176.000 0.050 0.000 0.986 111 Q CA 2.481 58.303 55.803 0.031 0.000 0.843 111 Q CB -0.290 28.443 28.738 -0.008 0.000 0.904 111 Q HN 0.391 nan 8.270 nan 0.000 0.420 112 S N -0.734 114.999 115.700 0.056 0.000 2.359 112 S HA -0.192 4.277 4.470 -0.002 0.000 0.224 112 S C 1.803 176.519 174.600 0.194 0.000 1.035 112 S CA 1.626 59.870 58.200 0.072 0.000 1.018 112 S CB -0.356 62.828 63.200 -0.026 0.000 0.876 112 S HN 0.623 nan 8.310 nan 0.000 0.448 113 H N -0.085 119.060 119.070 0.126 0.000 2.357 113 H HA 0.029 4.584 4.556 -0.001 0.000 0.301 113 H C 2.201 177.644 175.328 0.191 0.000 1.082 113 H CA 1.527 57.696 56.048 0.200 0.000 1.342 113 H CB -0.090 29.822 29.762 0.250 0.000 1.389 113 H HN 0.355 nan 8.280 nan 0.000 0.511 114 I N 0.391 121.103 120.570 0.237 0.000 2.226 114 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 114 I C 2.436 178.623 176.117 0.118 0.000 1.100 114 I CA 0.667 62.030 61.300 0.104 0.000 1.374 114 I CB -0.084 37.965 38.000 0.081 0.000 1.057 114 I HN 0.196 nan 8.210 nan 0.000 0.413 115 L N 0.441 121.745 121.223 0.135 0.000 2.012 115 L HA -0.298 4.041 4.340 -0.002 0.000 0.210 115 L C 2.674 179.607 176.870 0.105 0.000 1.073 115 L CA 2.055 57.002 54.840 0.178 0.000 0.748 115 L CB -1.002 41.142 42.059 0.141 0.000 0.891 115 L HN 0.323 nan 8.230 nan 0.000 0.431 116 H N -1.334 117.801 119.070 0.108 0.000 2.270 116 H HA -0.251 4.305 4.556 -0.001 0.000 0.299 116 H C 2.150 177.512 175.328 0.057 0.000 1.077 116 H CA 2.431 58.546 56.048 0.112 0.000 1.294 116 H CB -0.464 29.401 29.762 0.172 0.000 1.371 116 H HN 0.440 nan 8.280 nan 0.000 0.491 117 F N 1.018 120.843 119.950 -0.208 0.000 2.065 117 F HA -0.274 4.252 4.527 -0.002 0.000 0.298 117 F C 2.053 177.550 175.800 -0.506 0.000 1.112 117 F CA 1.889 59.656 58.000 -0.388 0.000 1.212 117 F CB -0.952 37.839 39.000 -0.347 0.000 0.975 117 F HN 0.150 nan 8.300 nan 0.000 0.476 118 Y N -0.829 119.105 120.300 -0.610 0.000 2.153 118 Y HA -0.164 4.385 4.550 -0.002 0.000 0.289 118 Y C 2.765 178.295 175.900 -0.617 0.000 1.119 118 Y CA 1.795 59.457 58.100 -0.731 0.000 1.116 118 Y CB -0.865 37.041 38.460 -0.923 0.000 1.004 118 Y HN 0.064 nan 8.280 nan 0.000 0.501 119 H N -1.368 117.628 119.070 -0.123 0.000 2.548 119 H HA 0.085 4.640 4.556 -0.002 0.000 0.268 119 H C 1.248 176.556 175.328 -0.033 0.000 0.975 119 H CA 0.889 56.867 56.048 -0.116 0.000 1.195 119 H CB 0.278 29.916 29.762 -0.205 0.000 1.397 119 H HN 0.327 nan 8.280 nan 0.000 0.572 120 L N -0.782 120.379 121.223 -0.102 0.000 2.600 120 L HA 0.311 4.650 4.340 -0.002 0.000 0.213 120 L C 2.389 179.150 176.870 -0.183 0.000 1.045 120 L CA 1.004 55.784 54.840 -0.100 0.000 0.863 120 L CB -0.229 41.806 42.059 -0.039 0.000 1.189 120 L HN 0.108 nan 8.230 nan 0.000 0.484 121 A N -0.578 121.997 122.820 -0.408 0.000 1.956 121 A HA 0.259 4.578 4.320 -0.002 0.000 0.212 121 A C 2.299 179.715 177.584 -0.279 0.000 1.188 121 A CA 0.982 52.844 52.037 -0.293 0.000 0.675 121 A CB -0.662 18.171 19.000 -0.279 0.000 0.845 121 A HN 0.234 nan 8.150 nan 0.000 0.455 122 A N 0.068 122.598 122.820 -0.484 0.000 2.024 122 A HA -0.066 4.253 4.320 -0.002 0.000 0.220 122 A C 1.887 179.417 177.584 -0.091 0.000 1.164 122 A CA 1.307 53.137 52.037 -0.346 0.000 0.643 122 A CB -0.622 18.134 19.000 -0.407 0.000 0.806 122 A HN 0.462 nan 8.150 nan 0.000 0.451 123 L N -0.419 120.764 121.223 -0.066 0.000 2.622 123 L HA -0.076 4.263 4.340 -0.002 0.000 0.233 123 L C 0.788 177.585 176.870 -0.122 0.000 1.156 123 L CA 0.538 55.347 54.840 -0.052 0.000 0.866 123 L CB -0.345 41.716 42.059 0.003 0.000 0.980 123 L HN 0.289 nan 8.230 nan 0.000 0.448 124 D N -1.384 118.854 120.400 -0.271 0.000 2.339 124 D HA -0.019 4.620 4.640 -0.002 0.000 0.217 124 D C 1.023 176.843 176.300 -0.800 0.000 1.050 124 D CA 0.775 54.455 54.000 -0.534 0.000 0.856 124 D CB 0.428 40.773 40.800 -0.758 0.000 0.922 124 D HN 0.364 nan 8.370 nan 0.000 0.518 125 Y N -1.106 119.122 120.300 -0.121 0.000 2.550 125 Y HA 0.177 4.727 4.550 -0.002 0.000 0.275 125 Y C 0.679 176.583 175.900 0.006 0.000 1.148 125 Y CA -0.254 57.786 58.100 -0.100 0.000 1.200 125 Y CB 0.989 39.314 38.460 -0.226 0.000 1.299 125 Y HN -0.310 nan 8.280 nan 0.000 0.509 126 V N 2.667 122.643 119.914 0.103 0.000 2.394 126 V HA 0.218 4.337 4.120 -0.002 0.000 0.282 126 V C 0.003 176.091 176.094 -0.010 0.000 1.031 126 V CA -1.275 61.058 62.300 0.054 0.000 0.881 126 V CB 1.493 33.331 31.823 0.024 0.000 0.982 126 V HN 0.033 nan 8.190 nan 0.000 0.451 127 K N 3.543 123.939 120.400 -0.006 0.000 2.310 127 K HA 0.369 4.689 4.320 -0.002 0.000 0.290 127 K C 0.445 176.972 176.600 -0.122 0.000 1.077 127 K CA 0.008 56.275 56.287 -0.035 0.000 0.922 127 K CB 0.961 33.455 32.500 -0.010 0.000 1.057 127 K HN 0.927 nan 8.250 nan 0.000 0.479 128 G N 4.512 113.211 108.800 -0.169 0.000 2.557 128 G HA2 0.316 4.275 3.960 -0.002 0.000 0.292 128 G HA3 0.316 4.275 3.960 -0.002 0.000 0.292 128 G C -2.349 172.323 174.900 -0.381 0.000 1.237 128 G CA -0.987 43.848 45.100 -0.442 0.000 0.978 128 G HN 0.425 nan 8.290 nan 0.000 0.498 129 P HA 0.112 nan 4.420 nan 0.000 0.271 129 P C -0.522 176.721 177.300 -0.094 0.000 1.233 129 P CA -0.242 62.677 63.100 -0.303 0.000 0.789 129 P CB 0.890 32.384 31.700 -0.343 0.000 0.951 130 D N 0.154 120.536 120.400 -0.030 0.000 2.663 130 D HA 0.120 4.759 4.640 -0.002 0.000 0.243 130 D C 0.265 176.603 176.300 0.062 0.000 1.218 130 D CA 0.384 54.399 54.000 0.025 0.000 0.846 130 D CB -0.299 40.505 40.800 0.007 0.000 1.014 130 D HN 0.150 nan 8.370 nan 0.000 0.476 131 V N -3.128 116.865 119.914 0.131 0.000 2.823 131 V HA 0.518 4.637 4.120 -0.002 0.000 0.312 131 V C 0.409 176.615 176.094 0.186 0.000 1.072 131 V CA -1.066 61.317 62.300 0.139 0.000 0.937 131 V CB 1.995 33.900 31.823 0.136 0.000 1.013 131 V HN -0.131 nan 8.190 nan 0.000 0.430 132 S N 3.709 119.451 115.700 0.070 0.000 2.568 132 S HA 0.271 4.740 4.470 -0.002 0.000 0.282 132 S C -1.373 173.169 174.600 -0.097 0.000 1.338 132 S CA 0.077 58.266 58.200 -0.018 0.000 1.045 132 S CB 0.593 63.773 63.200 -0.033 0.000 0.873 132 S HN 0.950 nan 8.310 nan 0.000 0.516 133 P HA 0.198 nan 4.420 nan 0.000 0.256 133 P C 0.231 177.301 177.300 -0.383 0.000 1.384 133 P CA 0.172 63.075 63.100 -0.329 0.000 0.879 133 P CB -0.093 31.412 31.700 -0.325 0.000 1.403 134 F N 0.591 120.516 119.950 -0.041 0.000 2.456 134 F HA -0.021 4.505 4.527 -0.001 0.000 0.298 134 F C 1.516 177.279 175.800 -0.062 0.000 1.104 134 F CA 0.306 58.266 58.000 -0.067 0.000 1.435 134 F CB -0.251 38.694 39.000 -0.092 0.000 1.078 134 F HN -0.171 nan 8.300 nan 0.000 0.546 135 V N -3.198 116.765 119.914 0.083 0.000 2.962 135 V HA 0.605 4.724 4.120 -0.002 0.000 0.313 135 V C -2.554 173.531 176.094 -0.015 0.000 1.099 135 V CA -2.555 59.762 62.300 0.029 0.000 0.971 135 V CB 1.498 33.345 31.823 0.041 0.000 1.028 135 V HN -0.282 nan 8.190 nan 0.000 0.430 136 P HA 0.507 nan 4.420 nan 0.000 0.274 136 P C -0.995 176.262 177.300 -0.071 0.000 1.256 136 P CA -0.334 62.741 63.100 -0.042 0.000 0.795 136 P CB 0.741 32.409 31.700 -0.054 0.000 1.038 137 R N -1.496 118.960 120.500 -0.074 0.000 2.752 137 R HA 0.409 4.748 4.340 -0.002 0.000 0.271 137 R C -0.708 175.546 176.300 -0.077 0.000 1.026 137 R CA -1.033 55.006 56.100 -0.101 0.000 0.901 137 R CB 0.165 30.454 30.300 -0.019 0.000 1.243 137 R HN 0.238 nan 8.270 nan 0.000 0.463 138 Y N 0.458 120.752 120.300 -0.010 0.000 2.702 138 Y HA -0.011 4.538 4.550 -0.002 0.000 0.336 138 Y C 1.775 177.674 175.900 -0.002 0.000 1.235 138 Y CA 0.735 58.830 58.100 -0.007 0.000 1.492 138 Y CB 0.955 39.408 38.460 -0.013 0.000 1.308 138 Y HN 0.876 nan 8.280 nan 0.000 0.589 139 A N 3.136 126.066 122.820 0.183 0.000 1.969 139 A HA -0.169 4.150 4.320 -0.002 0.000 0.218 139 A C 0.550 178.185 177.584 0.084 0.000 1.169 139 A CA 1.220 53.317 52.037 0.100 0.000 0.635 139 A CB -0.468 18.578 19.000 0.076 0.000 0.810 139 A HN 0.894 nan 8.150 nan 0.000 0.445 140 N N -0.460 118.292 118.700 0.087 0.000 3.012 140 N HA 0.498 5.237 4.740 -0.002 0.000 0.270 140 N C 0.254 175.789 175.510 0.041 0.000 1.469 140 N CA 0.310 53.388 53.050 0.046 0.000 0.928 140 N CB 1.288 39.785 38.487 0.016 0.000 1.219 140 N HN 0.294 nan 8.380 nan 0.000 0.492 141 A N 0.868 123.734 122.820 0.076 0.000 2.208 141 A HA -0.008 4.311 4.320 -0.002 0.000 0.209 141 A C 0.927 178.542 177.584 0.052 0.000 1.161 141 A CA 0.206 52.288 52.037 0.076 0.000 0.782 141 A CB -0.098 18.965 19.000 0.105 0.000 0.816 141 A HN 0.610 nan 8.150 nan 0.000 0.477 142 D N -1.318 119.124 120.400 0.070 0.000 2.751 142 D HA -0.149 4.490 4.640 -0.002 0.000 0.233 142 D C -0.163 176.271 176.300 0.222 0.000 1.149 142 D CA 0.652 54.727 54.000 0.124 0.000 0.682 142 D CB -1.841 39.034 40.800 0.125 0.000 1.068 142 D HN 0.484 nan 8.370 nan 0.000 0.429 143 L N -0.327 120.997 121.223 0.169 0.000 2.479 143 L HA 0.236 4.575 4.340 -0.002 0.000 0.248 143 L C 2.306 179.332 176.870 0.259 0.000 1.205 143 L CA -1.014 53.955 54.840 0.214 0.000 0.817 143 L CB 0.113 42.241 42.059 0.115 0.000 1.162 143 L HN -0.007 nan 8.230 nan 0.000 0.486 144 L N -0.051 121.344 121.223 0.288 0.000 2.129 144 L HA -0.217 4.123 4.340 -0.002 0.000 0.212 144 L C 2.580 179.510 176.870 0.100 0.000 1.087 144 L CA 1.817 56.782 54.840 0.209 0.000 0.757 144 L CB -0.760 41.427 42.059 0.214 0.000 0.896 144 L HN 0.946 nan 8.230 nan 0.000 0.434 145 T N -4.823 109.785 114.554 0.091 0.000 2.995 145 T HA -0.113 4.236 4.350 -0.002 0.000 0.269 145 T C 1.325 176.050 174.700 0.041 0.000 1.091 145 T CA 1.071 63.203 62.100 0.053 0.000 1.128 145 T CB -0.182 68.712 68.868 0.044 0.000 0.891 145 T HN 0.286 nan 8.240 nan 0.000 0.492 146 D N 0.811 121.243 120.400 0.053 0.000 2.277 146 D HA 0.106 4.745 4.640 -0.002 0.000 0.209 146 D C 2.450 178.759 176.300 0.014 0.000 0.970 146 D CA 0.325 54.347 54.000 0.037 0.000 0.874 146 D CB 0.015 40.846 40.800 0.052 0.000 0.982 146 D HN 0.328 nan 8.370 nan 0.000 0.504 147 R N 0.411 120.911 120.500 0.001 0.000 2.075 147 R HA 0.148 4.488 4.340 -0.002 0.000 0.226 147 R C 0.905 177.165 176.300 -0.067 0.000 1.114 147 R CA 0.337 56.397 56.100 -0.067 0.000 0.972 147 R CB 0.214 30.396 30.300 -0.197 0.000 0.869 147 R HN 0.164 nan 8.270 nan 0.000 0.437 148 I N 2.270 122.815 120.570 -0.043 0.000 2.322 148 I HA 0.026 4.195 4.170 -0.002 0.000 0.292 148 I C 0.944 177.048 176.117 -0.020 0.000 1.060 148 I CA -0.117 61.162 61.300 -0.036 0.000 1.309 148 I CB 1.327 39.314 38.000 -0.021 0.000 1.415 148 I HN -0.213 nan 8.210 nan 0.000 0.492 149 K N 2.788 123.173 120.400 -0.024 0.000 2.228 149 K HA -0.007 4.312 4.320 -0.002 0.000 0.202 149 K C -0.003 176.589 176.600 -0.013 0.000 1.051 149 K CA 0.826 57.103 56.287 -0.016 0.000 0.960 149 K CB -0.124 32.365 32.500 -0.018 0.000 0.743 149 K HN 0.470 nan 8.250 nan 0.000 0.458 150 D N -0.021 120.369 120.400 -0.016 0.000 2.339 150 D HA 0.058 4.697 4.640 -0.002 0.000 0.256 150 D C 1.231 177.526 176.300 -0.008 0.000 1.214 150 D CA 0.188 54.181 54.000 -0.013 0.000 0.877 150 D CB 1.241 42.031 40.800 -0.017 0.000 1.111 150 D HN 0.181 nan 8.370 nan 0.000 0.478 151 G N 2.647 111.443 108.800 -0.005 0.000 2.529 151 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.219 151 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.219 151 G C 1.470 176.370 174.900 0.000 0.000 1.177 151 G CA 1.166 46.265 45.100 -0.001 0.000 0.773 151 G HN 0.562 nan 8.290 nan 0.000 0.573 152 A N 0.506 123.325 122.820 -0.003 0.000 1.902 152 A HA -0.004 4.315 4.320 -0.002 0.000 0.217 152 A C 2.241 179.823 177.584 -0.002 0.000 1.181 152 A CA 2.156 54.192 52.037 -0.002 0.000 0.623 152 A CB -0.423 18.574 19.000 -0.006 0.000 0.818 152 A HN 0.426 nan 8.150 nan 0.000 0.443 153 K N -0.237 120.159 120.400 -0.008 0.000 2.097 153 K HA -0.050 4.269 4.320 -0.002 0.000 0.205 153 K C 2.129 178.730 176.600 0.002 0.000 1.050 153 K CA 1.174 57.455 56.287 -0.011 0.000 0.938 153 K CB -0.322 32.165 32.500 -0.021 0.000 0.718 153 K HN 0.337 nan 8.250 nan 0.000 0.442 154 A N 1.674 124.498 122.820 0.006 0.000 1.877 154 A HA -0.213 4.106 4.320 -0.002 0.000 0.216 154 A C 2.017 179.620 177.584 0.032 0.000 1.186 154 A CA 1.921 53.970 52.037 0.019 0.000 0.620 154 A CB -0.706 18.302 19.000 0.014 0.000 0.822 154 A HN 0.544 nan 8.150 nan 0.000 0.443 155 D N 0.008 120.422 120.400 0.023 0.000 2.097 155 D HA -0.073 4.566 4.640 -0.002 0.000 0.197 155 D C 2.161 178.486 176.300 0.042 0.000 0.984 155 D CA 1.410 55.427 54.000 0.027 0.000 0.826 155 D CB -0.130 40.680 40.800 0.016 0.000 0.973 155 D HN 0.308 nan 8.370 nan 0.000 0.460 156 A N 0.027 122.868 122.820 0.035 0.000 1.908 156 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 156 A C 2.395 180.031 177.584 0.087 0.000 1.181 156 A CA 2.327 54.390 52.037 0.044 0.000 0.627 156 A CB -0.872 18.132 19.000 0.007 0.000 0.818 156 A HN 0.329 nan 8.150 nan 0.000 0.445 157 T N -0.169 114.433 114.554 0.079 0.000 2.896 157 T HA -0.096 4.253 4.350 -0.002 0.000 0.263 157 T C 1.951 176.768 174.700 0.196 0.000 1.050 157 T CA 1.045 63.229 62.100 0.140 0.000 1.140 157 T CB -0.357 68.568 68.868 0.096 0.000 0.877 157 T HN 0.602 nan 8.240 nan 0.000 0.457 158 N N 0.717 119.495 118.700 0.130 0.000 2.142 158 N HA -0.110 4.629 4.740 -0.002 0.000 0.186 158 N C 1.679 177.251 175.510 0.103 0.000 1.023 158 N CA 1.415 54.531 53.050 0.111 0.000 0.852 158 N CB -0.058 38.469 38.487 0.067 0.000 0.998 158 N HN 0.271 nan 8.380 nan 0.000 0.424 159 T N 0.027 114.642 114.554 0.102 0.000 2.788 159 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 159 T C 1.603 176.392 174.700 0.148 0.000 1.044 159 T CA 0.970 63.124 62.100 0.090 0.000 1.139 159 T CB -0.497 68.416 68.868 0.075 0.000 0.867 159 T HN 0.359 nan 8.240 nan 0.000 0.454 160 Y N 2.073 122.410 120.300 0.061 0.000 2.128 160 Y HA -0.054 4.495 4.550 -0.001 0.000 0.284 160 Y C 2.472 178.450 175.900 0.130 0.000 1.154 160 Y CA 1.303 59.453 58.100 0.085 0.000 1.149 160 Y CB -0.884 37.622 38.460 0.077 0.000 0.976 160 Y HN 0.156 nan 8.280 nan 0.000 0.505 161 G N 0.161 109.032 108.800 0.119 0.000 2.402 161 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.216 161 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.216 161 G C 1.572 176.539 174.900 0.111 0.000 1.162 161 G CA 0.940 46.089 45.100 0.082 0.000 0.777 161 G HN 0.449 nan 8.290 nan 0.000 0.539 162 L N 1.184 122.450 121.223 0.071 0.000 2.056 162 L HA 0.049 4.388 4.340 -0.002 0.000 0.207 162 L C 2.217 179.134 176.870 0.078 0.000 1.078 162 L CA 1.654 56.511 54.840 0.029 0.000 0.749 162 L CB -0.618 41.400 42.059 -0.069 0.000 0.901 162 L HN 0.062 nan 8.230 nan 0.000 0.433 163 N N -0.497 118.235 118.700 0.053 0.000 2.223 163 N HA -0.182 4.557 4.740 -0.002 0.000 0.185 163 N C 1.812 177.355 175.510 0.056 0.000 1.016 163 N CA 1.178 54.259 53.050 0.051 0.000 0.863 163 N CB -0.139 38.377 38.487 0.049 0.000 0.983 163 N HN 0.578 nan 8.380 nan 0.000 0.429 164 Q N -0.754 119.073 119.800 0.045 0.000 2.123 164 Q HA -0.131 4.208 4.340 -0.002 0.000 0.199 164 Q C 1.675 177.631 176.000 -0.074 0.000 0.966 164 Q CA 0.836 56.666 55.803 0.045 0.000 0.845 164 Q CB -0.151 28.632 28.738 0.075 0.000 0.907 164 Q HN 0.457 nan 8.270 nan 0.000 0.439 165 Y N 1.348 121.635 120.300 -0.022 0.000 2.128 165 Y HA -0.264 4.286 4.550 -0.001 0.000 0.284 165 Y C 1.802 177.720 175.900 0.030 0.000 1.154 165 Y CA 1.542 59.660 58.100 0.030 0.000 1.149 165 Y CB -0.234 38.308 38.460 0.137 0.000 0.976 165 Y HN 0.006 nan 8.280 nan 0.000 0.505 166 L N 0.326 121.715 121.223 0.276 0.000 2.017 166 L HA -0.221 4.118 4.340 -0.002 0.000 0.208 166 L C 2.630 179.474 176.870 -0.044 0.000 1.073 166 L CA 1.957 56.883 54.840 0.143 0.000 0.745 166 L CB -0.627 41.509 42.059 0.129 0.000 0.894 166 L HN 0.155 nan 8.230 nan 0.000 0.432 167 K N 0.544 120.892 120.400 -0.087 0.000 2.148 167 K HA -0.151 4.168 4.320 -0.002 0.000 0.204 167 K C 2.074 178.425 176.600 -0.415 0.000 1.050 167 K CA 1.160 57.337 56.287 -0.184 0.000 0.942 167 K CB -0.037 32.411 32.500 -0.087 0.000 0.724 167 K HN 0.265 nan 8.250 nan 0.000 0.446 168 A N 1.211 123.712 122.820 -0.532 0.000 2.070 168 A HA -0.085 4.234 4.320 -0.002 0.000 0.220 168 A C 1.989 179.389 177.584 -0.307 0.000 1.159 168 A CA 0.940 52.560 52.037 -0.695 0.000 0.656 168 A CB -0.434 17.994 19.000 -0.955 0.000 0.800 168 A HN 0.313 nan 8.150 nan 0.000 0.453 169 L N -0.971 120.105 121.223 -0.245 0.000 2.083 169 L HA -0.190 4.149 4.340 -0.002 0.000 0.209 169 L C 2.652 179.364 176.870 -0.264 0.000 1.083 169 L CA 1.748 56.390 54.840 -0.330 0.000 0.752 169 L CB -0.323 41.551 42.059 -0.309 0.000 0.899 169 L HN 0.450 nan 8.230 nan 0.000 0.433 170 E N 0.478 120.530 120.200 -0.246 0.000 2.076 170 E HA -0.155 4.194 4.350 -0.002 0.000 0.190 170 E C 2.113 178.564 176.600 -0.248 0.000 0.979 170 E CA 0.991 57.264 56.400 -0.212 0.000 0.807 170 E CB 0.017 29.612 29.700 -0.175 0.000 0.761 170 E HN 0.202 nan 8.360 nan 0.000 0.454 171 I N 1.766 122.116 120.570 -0.367 0.000 2.163 171 I HA -0.275 3.894 4.170 -0.002 0.000 0.243 171 I C 2.435 178.393 176.117 -0.266 0.000 1.085 171 I CA 1.869 62.931 61.300 -0.396 0.000 1.347 171 I CB -1.306 36.230 38.000 -0.773 0.000 1.044 171 I HN 0.284 nan 8.210 nan 0.000 0.408 172 R N 0.939 121.289 120.500 -0.250 0.000 2.120 172 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 172 R C 2.332 178.489 176.300 -0.239 0.000 1.123 172 R CA 1.188 57.164 56.100 -0.207 0.000 0.975 172 R CB -0.652 29.546 30.300 -0.169 0.000 0.866 172 R HN 0.224 nan 8.270 nan 0.000 0.446 173 R N 0.963 121.340 120.500 -0.204 0.000 2.092 173 R HA -0.006 4.333 4.340 -0.002 0.000 0.231 173 R C 2.086 178.336 176.300 -0.084 0.000 1.119 173 R CA 1.495 57.509 56.100 -0.143 0.000 0.970 173 R CB -0.183 30.043 30.300 -0.124 0.000 0.864 173 R HN 0.325 nan 8.270 nan 0.000 0.440 174 I N 0.028 120.536 120.570 -0.104 0.000 2.394 174 I HA -0.315 3.854 4.170 -0.002 0.000 0.251 174 I C 2.204 178.280 176.117 -0.068 0.000 1.136 174 I CA 0.764 62.014 61.300 -0.084 0.000 1.425 174 I CB -0.084 37.856 38.000 -0.100 0.000 1.079 174 I HN 0.302 nan 8.210 nan 0.000 0.425 175 C N -0.520 118.745 119.300 -0.058 0.000 2.432 175 C HA -0.153 4.306 4.460 -0.002 0.000 0.280 175 C C 2.571 177.619 174.990 0.097 0.000 1.353 175 C CA 0.663 59.677 59.018 -0.006 0.000 1.766 175 C CB -1.549 26.200 27.740 0.016 0.000 1.924 175 C HN 0.503 nan 8.230 nan 0.000 0.509 176 H N -0.036 119.003 119.070 -0.052 0.000 2.502 176 H HA -0.059 4.496 4.556 -0.001 0.000 0.283 176 H C 2.129 177.422 175.328 -0.058 0.000 1.015 176 H CA 0.674 56.698 56.048 -0.039 0.000 1.298 176 H CB 0.179 29.919 29.762 -0.037 0.000 1.411 176 H HN 0.621 nan 8.280 nan 0.000 0.556 177 E N 0.420 120.638 120.200 0.030 0.000 2.107 177 E HA -0.126 4.223 4.350 -0.002 0.000 0.191 177 E C 1.966 178.505 176.600 -0.101 0.000 0.982 177 E CA 0.622 56.998 56.400 -0.040 0.000 0.809 177 E CB 0.141 29.807 29.700 -0.056 0.000 0.756 177 E HN 0.459 nan 8.360 nan 0.000 0.459 178 M N 0.175 119.682 119.600 -0.155 0.000 2.132 178 M HA -0.151 4.328 4.480 -0.002 0.000 0.263 178 M C 2.342 178.565 176.300 -0.129 0.000 1.065 178 M CA 1.046 56.134 55.300 -0.353 0.000 1.122 178 M CB -0.013 32.224 32.600 -0.606 0.000 1.365 178 M HN -0.016 nan 8.290 nan 0.000 0.411 179 V N 0.227 120.142 119.914 0.002 0.000 2.295 179 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 179 V C 2.576 178.691 176.094 0.036 0.000 1.049 179 V CA 1.996 64.349 62.300 0.089 0.000 1.024 179 V CB -1.214 30.638 31.823 0.049 0.000 0.648 179 V HN 0.530 nan 8.190 nan 0.000 0.447 180 A N -0.747 122.053 122.820 -0.032 0.000 2.019 180 A HA -0.280 4.039 4.320 -0.002 0.000 0.219 180 A C 2.132 179.665 177.584 -0.084 0.000 1.164 180 A CA 2.234 54.242 52.037 -0.048 0.000 0.644 180 A CB -0.583 18.384 19.000 -0.056 0.000 0.805 180 A HN 0.471 nan 8.150 nan 0.000 0.449 181 M N -1.433 118.062 119.600 -0.176 0.000 2.089 181 M HA -0.163 4.317 4.480 -0.002 0.000 0.257 181 M C 0.950 176.936 176.300 -0.523 0.000 1.071 181 M CA 1.988 57.033 55.300 -0.426 0.000 1.096 181 M CB -0.420 31.793 32.600 -0.645 0.000 1.330 181 M HN 0.385 nan 8.290 nan 0.000 0.403 182 F N -2.614 117.414 119.950 0.130 0.000 2.728 182 F HA 0.420 4.946 4.527 -0.001 0.000 0.314 182 F C 2.033 177.873 175.800 0.066 0.000 1.094 182 F CA 0.132 58.184 58.000 0.087 0.000 1.217 182 F CB -0.843 38.207 39.000 0.082 0.000 1.056 182 F HN 0.153 nan 8.300 nan 0.000 0.577 183 G N -0.702 108.196 108.800 0.163 0.000 2.838 183 G HA2 0.384 4.343 3.960 -0.002 0.000 0.210 183 G HA3 0.384 4.343 3.960 -0.002 0.000 0.210 183 G C 1.622 176.555 174.900 0.056 0.000 1.153 183 G CA 0.564 45.730 45.100 0.110 0.000 0.778 183 G HN 0.546 nan 8.290 nan 0.000 0.539 184 G N 0.423 109.244 108.800 0.035 0.000 2.812 184 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.219 184 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.219 184 G C 0.479 175.375 174.900 -0.006 0.000 1.275 184 G CA 0.876 45.986 45.100 0.015 0.000 0.769 184 G HN 1.320 nan 8.290 nan 0.000 0.527 185 R N -2.085 118.406 120.500 -0.015 0.000 2.741 185 R HA 0.818 5.157 4.340 -0.002 0.000 0.276 185 R C -1.410 174.840 176.300 -0.083 0.000 1.028 185 R CA -0.772 55.304 56.100 -0.040 0.000 0.865 185 R CB 0.823 31.109 30.300 -0.023 0.000 1.268 185 R HN 0.908 nan 8.270 nan 0.000 0.475 186 M N 0.732 120.245 119.600 -0.146 0.000 2.325 186 M HA 0.467 4.946 4.480 -0.002 0.000 0.285 186 M C -2.769 173.363 176.300 -0.280 0.000 1.119 186 M CA -1.526 53.591 55.300 -0.305 0.000 0.959 186 M CB 2.129 34.397 32.600 -0.555 0.000 1.737 186 M HN 0.660 nan 8.290 nan 0.000 0.486 187 P HA 0.331 nan 4.420 nan 0.000 0.269 187 P C -1.341 175.779 177.300 -0.300 0.000 1.217 187 P CA 0.637 63.496 63.100 -0.401 0.000 0.783 187 P CB 0.111 31.473 31.700 -0.563 0.000 0.898 188 H N -2.780 116.264 119.070 -0.042 0.000 3.006 188 H HA -0.050 4.506 4.556 -0.001 0.000 0.340 188 H C 0.291 175.604 175.328 -0.025 0.000 1.118 188 H CA -0.479 55.555 56.048 -0.023 0.000 1.110 188 H CB -1.939 27.818 29.762 -0.009 0.000 1.608 188 H HN 0.225 nan 8.280 nan 0.000 0.395 189 V N -0.050 119.913 119.914 0.082 0.000 3.139 189 V HA 0.016 4.135 4.120 -0.002 0.000 0.307 189 V C 1.098 177.219 176.094 0.046 0.000 1.095 189 V CA -0.039 62.289 62.300 0.047 0.000 1.160 189 V CB 1.504 33.355 31.823 0.046 0.000 1.003 189 V HN 0.641 nan 8.190 nan 0.000 0.489 190 Q N 2.334 122.155 119.800 0.035 0.000 2.280 190 Q HA 0.218 4.557 4.340 -0.002 0.000 0.244 190 Q C 1.953 177.966 176.000 0.023 0.000 0.847 190 Q CA 0.911 56.728 55.803 0.023 0.000 0.945 190 Q CB 0.804 29.552 28.738 0.017 0.000 1.115 190 Q HN 1.064 nan 8.270 nan 0.000 0.513 191 G N 0.410 109.235 108.800 0.041 0.000 2.679 191 G HA2 -0.014 3.946 3.960 -0.002 0.000 0.212 191 G HA3 -0.014 3.946 3.960 -0.002 0.000 0.212 191 G C 0.691 175.621 174.900 0.051 0.000 1.137 191 G CA 0.149 45.281 45.100 0.054 0.000 0.787 191 G HN 0.102 nan 8.290 nan 0.000 0.534 192 M N 1.152 120.774 119.600 0.037 0.000 2.167 192 M HA 0.501 4.980 4.480 -0.002 0.000 0.333 192 M C -0.746 175.565 176.300 0.019 0.000 1.030 192 M CA -0.685 54.632 55.300 0.029 0.000 0.963 192 M CB 2.391 34.995 32.600 0.006 0.000 1.589 192 M HN -0.064 nan 8.290 nan 0.000 0.431 193 V N 1.136 121.074 119.914 0.040 0.000 3.160 193 V HA 0.614 4.733 4.120 -0.002 0.000 0.310 193 V C -0.425 175.685 176.094 0.027 0.000 1.181 193 V CA -1.083 61.240 62.300 0.038 0.000 1.047 193 V CB 1.845 33.713 31.823 0.075 0.000 1.068 193 V HN 0.605 nan 8.190 nan 0.000 0.441 194 V N 2.650 122.533 119.914 -0.052 0.000 2.599 194 V HA 0.522 4.641 4.120 -0.002 0.000 0.300 194 V C 1.427 177.485 176.094 -0.061 0.000 1.034 194 V CA 2.003 64.203 62.300 -0.168 0.000 1.115 194 V CB 0.218 31.740 31.823 -0.501 0.000 0.934 194 V HN 2.475 nan 8.190 nan 0.000 0.485 195 G N 3.350 112.084 108.800 -0.110 0.000 2.231 195 G HA2 0.199 4.158 3.960 -0.002 0.000 0.206 195 G HA3 0.199 4.158 3.960 -0.002 0.000 0.206 195 G C 1.178 175.993 174.900 -0.142 0.000 0.996 195 G CA 0.392 45.356 45.100 -0.226 0.000 0.645 195 G HN 2.334 nan 8.290 nan 0.000 0.498 196 G N -0.538 108.281 108.800 0.032 0.000 2.181 196 G HA2 0.561 4.520 3.960 -0.002 0.000 0.098 196 G HA3 0.561 4.520 3.960 -0.002 0.000 0.098 196 G C -0.130 174.843 174.900 0.121 0.000 1.237 196 G CA 1.224 46.368 45.100 0.073 0.000 1.238 196 G HN 2.108 nan 8.290 nan 0.000 0.468 197 A N -0.577 122.324 122.820 0.136 0.000 2.374 197 A HA 0.800 5.119 4.320 -0.002 0.000 0.317 197 A C 1.071 178.709 177.584 0.091 0.000 1.094 197 A CA 0.994 53.087 52.037 0.093 0.000 0.765 197 A CB 1.477 20.502 19.000 0.042 0.000 1.268 197 A HN 2.099 nan 8.150 nan 0.000 0.438 198 T N -1.432 113.135 114.554 0.022 0.000 3.055 198 T HA 0.101 4.450 4.350 -0.002 0.000 0.265 198 T C 0.398 175.080 174.700 -0.031 0.000 1.111 198 T CA 1.254 63.310 62.100 -0.072 0.000 1.118 198 T CB -0.084 68.735 68.868 -0.081 0.000 0.909 198 T HN 0.648 nan 8.240 nan 0.000 0.501 199 E N 0.499 120.717 120.200 0.029 0.000 2.216 199 E HA 0.439 4.788 4.350 -0.002 0.000 0.260 199 E C -1.052 175.570 176.600 0.038 0.000 0.880 199 E CA -0.772 55.660 56.400 0.055 0.000 0.765 199 E CB 1.452 31.224 29.700 0.119 0.000 1.174 199 E HN 0.378 nan 8.360 nan 0.000 0.417 200 I N 5.988 126.569 120.570 0.017 0.000 2.533 200 I HA 0.112 4.281 4.170 -0.002 0.000 0.284 200 I C -2.015 174.084 176.117 -0.029 0.000 1.109 200 I CA -1.692 59.592 61.300 -0.026 0.000 1.412 200 I CB 0.548 38.542 38.000 -0.009 0.000 1.396 200 I HN 0.320 nan 8.210 nan 0.000 0.543 201 P HA 0.035 nan 4.420 nan 0.000 0.267 201 P C -0.401 176.894 177.300 -0.007 0.000 1.205 201 P CA -0.092 62.886 63.100 -0.203 0.000 0.765 201 P CB 0.429 31.767 31.700 -0.603 0.000 0.828 202 T N -0.470 114.162 114.554 0.130 0.000 2.934 202 T HA 0.539 4.888 4.350 -0.002 0.000 0.283 202 T C 1.325 176.087 174.700 0.102 0.000 1.005 202 T CA -0.378 61.779 62.100 0.093 0.000 1.041 202 T CB 1.464 70.392 68.868 0.102 0.000 1.042 202 T HN 0.235 nan 8.240 nan 0.000 0.505 203 A N 1.170 124.030 122.820 0.066 0.000 1.940 203 A HA -0.089 4.230 4.320 -0.002 0.000 0.219 203 A C 1.916 179.553 177.584 0.088 0.000 1.176 203 A CA 1.815 53.890 52.037 0.063 0.000 0.631 203 A CB -1.052 17.973 19.000 0.042 0.000 0.814 203 A HN 0.892 nan 8.150 nan 0.000 0.446 204 D N -0.370 120.083 120.400 0.087 0.000 2.097 204 D HA -0.096 4.543 4.640 -0.002 0.000 0.195 204 D C 1.967 178.336 176.300 0.115 0.000 0.989 204 D CA 1.381 55.433 54.000 0.086 0.000 0.827 204 D CB -0.234 40.606 40.800 0.067 0.000 0.966 204 D HN 0.462 nan 8.370 nan 0.000 0.456 205 K N 0.137 120.631 120.400 0.157 0.000 2.147 205 K HA -0.057 4.262 4.320 -0.002 0.000 0.205 205 K C 2.046 178.819 176.600 0.287 0.000 1.049 205 K CA 0.423 56.820 56.287 0.183 0.000 0.936 205 K CB 0.026 32.677 32.500 0.251 0.000 0.722 205 K HN 0.012 nan 8.250 nan 0.000 0.446 206 V N 1.149 121.263 119.914 0.334 0.000 2.358 206 V HA -0.235 3.884 4.120 -0.002 0.000 0.246 206 V C 2.290 178.516 176.094 0.219 0.000 1.047 206 V CA 2.006 64.486 62.300 0.299 0.000 1.035 206 V CB -0.544 31.362 31.823 0.140 0.000 0.658 206 V HN 0.346 nan 8.190 nan 0.000 0.452 207 A N -0.750 122.167 122.820 0.162 0.000 1.930 207 A HA -0.178 4.142 4.320 -0.002 0.000 0.217 207 A C 2.224 179.897 177.584 0.147 0.000 1.175 207 A CA 1.464 53.582 52.037 0.136 0.000 0.627 207 A CB -0.353 18.705 19.000 0.097 0.000 0.815 207 A HN 0.489 nan 8.150 nan 0.000 0.443 208 E N -1.299 118.983 120.200 0.138 0.000 2.106 208 E HA -0.162 4.187 4.350 -0.002 0.000 0.192 208 E C 1.755 178.439 176.600 0.140 0.000 0.984 208 E CA 1.185 57.647 56.400 0.104 0.000 0.806 208 E CB -0.380 29.352 29.700 0.054 0.000 0.750 208 E HN 0.850 nan 8.360 nan 0.000 0.458 209 Y N 0.985 121.311 120.300 0.044 0.000 2.200 209 Y HA -0.181 4.368 4.550 -0.001 0.000 0.290 209 Y C 2.285 178.280 175.900 0.159 0.000 1.137 209 Y CA 1.570 59.709 58.100 0.066 0.000 1.163 209 Y CB -0.053 38.461 38.460 0.090 0.000 0.988 209 Y HN 0.027 nan 8.280 nan 0.000 0.518 210 A N 0.651 123.754 122.820 0.472 0.000 1.902 210 A HA -0.186 4.133 4.320 -0.002 0.000 0.217 210 A C 2.345 180.123 177.584 0.324 0.000 1.181 210 A CA 1.869 54.161 52.037 0.426 0.000 0.623 210 A CB -1.477 17.686 19.000 0.272 0.000 0.818 210 A HN 0.617 nan 8.150 nan 0.000 0.443 211 A N -0.438 122.499 122.820 0.196 0.000 1.933 211 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 211 A C 2.251 179.878 177.584 0.072 0.000 1.175 211 A CA 1.588 53.692 52.037 0.112 0.000 0.628 211 A CB -0.404 18.642 19.000 0.077 0.000 0.814 211 A HN 0.552 nan 8.150 nan 0.000 0.444 212 R N -1.913 118.628 120.500 0.069 0.000 2.062 212 R HA -0.046 4.293 4.340 -0.002 0.000 0.229 212 R C 1.998 178.303 176.300 0.009 0.000 1.128 212 R CA 1.446 57.547 56.100 0.003 0.000 0.960 212 R CB -0.507 29.760 30.300 -0.056 0.000 0.855 212 R HN 0.583 nan 8.270 nan 0.000 0.432 213 F N 2.265 122.192 119.950 -0.038 0.000 2.126 213 F HA -0.227 4.299 4.527 -0.001 0.000 0.299 213 F C 1.826 177.649 175.800 0.038 0.000 1.096 213 F CA 1.627 59.628 58.000 0.003 0.000 1.255 213 F CB -0.111 38.962 39.000 0.122 0.000 0.997 213 F HN -0.241 nan 8.300 nan 0.000 0.479 214 K N 0.739 120.968 120.400 -0.284 0.000 2.074 214 K HA -0.197 4.122 4.320 -0.002 0.000 0.209 214 K C 1.998 178.453 176.600 -0.242 0.000 1.048 214 K CA 2.069 58.166 56.287 -0.317 0.000 0.926 214 K CB -0.363 32.098 32.500 -0.064 0.000 0.713 214 K HN 0.491 nan 8.250 nan 0.000 0.444 215 E N -0.388 119.729 120.200 -0.139 0.000 2.072 215 E HA -0.154 4.195 4.350 -0.002 0.000 0.191 215 E C 1.961 178.522 176.600 -0.065 0.000 0.985 215 E CA 1.341 57.696 56.400 -0.075 0.000 0.801 215 E CB -0.074 29.594 29.700 -0.054 0.000 0.750 215 E HN 0.013 nan 8.360 nan 0.000 0.452 216 V N 1.513 121.358 119.914 -0.116 0.000 2.295 216 V HA -0.299 3.820 4.120 -0.002 0.000 0.246 216 V C 2.561 178.654 176.094 -0.003 0.000 1.049 216 V CA 2.104 64.379 62.300 -0.041 0.000 1.024 216 V CB -0.562 31.245 31.823 -0.027 0.000 0.648 216 V HN 0.288 nan 8.190 nan 0.000 0.447 217 Q N 0.291 119.938 119.800 -0.256 0.000 2.096 217 Q HA -0.299 4.040 4.340 -0.002 0.000 0.204 217 Q C 2.356 178.345 176.000 -0.018 0.000 0.982 217 Q CA 2.278 57.956 55.803 -0.209 0.000 0.850 217 Q CB -0.169 28.227 28.738 -0.572 0.000 0.901 217 Q HN 0.638 nan 8.270 nan 0.000 0.422 218 K N -0.448 119.933 120.400 -0.031 0.000 2.063 218 K HA -0.200 4.119 4.320 -0.002 0.000 0.208 218 K C 1.880 178.543 176.600 0.104 0.000 1.048 218 K CA 1.492 57.801 56.287 0.036 0.000 0.928 218 K CB -0.351 32.161 32.500 0.021 0.000 0.713 218 K HN 0.268 nan 8.250 nan 0.000 0.442 219 F N 0.952 120.910 119.950 0.013 0.000 2.134 219 F HA -0.180 4.346 4.527 -0.002 0.000 0.299 219 F C 1.725 177.612 175.800 0.144 0.000 1.097 219 F CA 1.214 59.244 58.000 0.050 0.000 1.264 219 F CB -0.277 38.725 39.000 0.004 0.000 1.001 219 F HN -0.190 nan 8.300 nan 0.000 0.479 220 V N 1.064 121.095 119.914 0.196 0.000 2.287 220 V HA -0.329 3.790 4.120 -0.002 0.000 0.248 220 V C 2.428 178.597 176.094 0.126 0.000 1.053 220 V CA 2.296 64.746 62.300 0.251 0.000 1.027 220 V CB -0.614 31.425 31.823 0.360 0.000 0.646 220 V HN 0.393 nan 8.190 nan 0.000 0.447 221 I N -0.385 120.260 120.570 0.124 0.000 2.233 221 I HA -0.167 4.003 4.170 -0.002 0.000 0.243 221 I C 2.447 178.575 176.117 0.018 0.000 1.093 221 I CA 1.527 62.883 61.300 0.093 0.000 1.380 221 I CB -0.343 37.743 38.000 0.142 0.000 1.067 221 I HN 0.365 nan 8.210 nan 0.000 0.413 222 E N 0.198 120.399 120.200 0.001 0.000 2.250 222 E HA -0.081 4.268 4.350 -0.002 0.000 0.192 222 E C 1.609 178.194 176.600 -0.025 0.000 0.986 222 E CA 0.692 57.092 56.400 -0.001 0.000 0.849 222 E CB 0.276 29.989 29.700 0.022 0.000 0.797 222 E HN 0.547 nan 8.360 nan 0.000 0.482 223 E N -0.480 119.617 120.200 -0.172 0.000 2.419 223 E HA -0.027 4.322 4.350 -0.002 0.000 0.197 223 E C 1.624 178.122 176.600 -0.170 0.000 0.920 223 E CA -0.155 56.093 56.400 -0.254 0.000 1.085 223 E CB -0.201 29.162 29.700 -0.562 0.000 1.084 223 E HN 0.041 nan 8.360 nan 0.000 0.490 224 Y N 2.672 122.686 120.300 -0.476 0.000 2.030 224 Y HA -0.219 4.330 4.550 -0.002 0.000 0.274 224 Y C 2.067 177.894 175.900 -0.121 0.000 1.153 224 Y CA 1.521 59.520 58.100 -0.168 0.000 1.115 224 Y CB -0.761 37.664 38.460 -0.058 0.000 0.969 224 Y HN -0.044 nan 8.280 nan 0.000 0.488 225 L N -0.171 120.961 121.223 -0.151 0.000 2.013 225 L HA -0.231 4.108 4.340 -0.002 0.000 0.212 225 L C -0.311 176.600 176.870 0.069 0.000 1.073 225 L CA 1.988 56.741 54.840 -0.146 0.000 0.753 225 L CB -1.799 40.222 42.059 -0.063 0.000 0.890 225 L HN 0.205 nan 8.230 nan 0.000 0.432 226 P HA -0.205 nan 4.420 nan 0.000 0.215 226 P C 1.717 179.157 177.300 0.234 0.000 1.153 226 P CA 1.173 64.376 63.100 0.172 0.000 0.853 226 P CB 0.056 31.863 31.700 0.178 0.000 0.788 227 L N -1.050 120.308 121.223 0.225 0.000 2.056 227 L HA -0.128 4.211 4.340 -0.002 0.000 0.207 227 L C 2.074 178.993 176.870 0.082 0.000 1.078 227 L CA 1.802 56.798 54.840 0.260 0.000 0.749 227 L CB -1.147 41.032 42.059 0.201 0.000 0.901 227 L HN -0.135 nan 8.230 nan 0.000 0.433 228 I N -0.773 119.705 120.570 -0.154 0.000 2.091 228 I HA -0.364 3.805 4.170 -0.002 0.000 0.239 228 I C 2.545 178.524 176.117 -0.230 0.000 1.061 228 I CA 1.947 62.997 61.300 -0.417 0.000 1.317 228 I CB -1.271 36.284 38.000 -0.742 0.000 1.031 228 I HN 0.300 nan 8.210 nan 0.000 0.401 229 Y N 1.136 121.444 120.300 0.014 0.000 2.224 229 Y HA -0.206 4.343 4.550 -0.002 0.000 0.289 229 Y C 2.830 178.849 175.900 0.199 0.000 1.146 229 Y CA 1.757 59.963 58.100 0.177 0.000 1.182 229 Y CB -0.809 37.730 38.460 0.131 0.000 0.983 229 Y HN 0.170 nan 8.280 nan 0.000 0.524 230 T N 0.265 114.962 114.554 0.239 0.000 2.777 230 T HA -0.168 4.181 4.350 -0.002 0.000 0.266 230 T C 1.893 176.671 174.700 0.130 0.000 1.040 230 T CA 1.196 63.380 62.100 0.140 0.000 1.141 230 T CB -0.555 68.400 68.868 0.145 0.000 0.868 230 T HN 0.151 nan 8.240 nan 0.000 0.444 231 L N 1.572 122.880 121.223 0.141 0.000 2.017 231 L HA 0.084 4.423 4.340 -0.002 0.000 0.208 231 L C 2.572 179.551 176.870 0.182 0.000 1.073 231 L CA 2.034 56.955 54.840 0.134 0.000 0.745 231 L CB -1.194 40.867 42.059 0.003 0.000 0.894 231 L HN 0.296 nan 8.230 nan 0.000 0.432 232 G N -1.490 107.430 108.800 0.200 0.000 2.432 232 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.219 232 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.219 232 G C 1.629 176.821 174.900 0.487 0.000 1.135 232 G CA 1.029 46.389 45.100 0.433 0.000 0.767 232 G HN 0.594 nan 8.290 nan 0.000 0.550 233 S N -0.227 115.548 115.700 0.124 0.000 2.474 233 S HA 0.025 4.494 4.470 -0.002 0.000 0.235 233 S C 2.075 176.618 174.600 -0.095 0.000 0.997 233 S CA 1.212 59.238 58.200 -0.291 0.000 0.949 233 S CB 0.065 62.937 63.200 -0.546 0.000 0.766 233 S HN 0.094 nan 8.310 nan 0.000 0.517 234 V N -0.529 119.388 119.914 0.005 0.000 2.685 234 V HA 0.195 4.314 4.120 -0.002 0.000 0.244 234 V C 0.607 176.583 176.094 -0.196 0.000 1.054 234 V CA 0.668 62.901 62.300 -0.111 0.000 1.076 234 V CB -0.575 31.172 31.823 -0.127 0.000 0.725 234 V HN 0.562 nan 8.190 nan 0.000 0.467 235 Y N 1.046 121.393 120.300 0.078 0.000 2.813 235 Y HA 0.174 4.723 4.550 -0.001 0.000 0.378 235 Y C 2.046 178.054 175.900 0.180 0.000 1.023 235 Y CA 0.062 58.221 58.100 0.100 0.000 1.567 235 Y CB -0.251 38.240 38.460 0.051 0.000 1.492 235 Y HN 0.267 nan 8.280 nan 0.000 0.533 236 T N -3.756 110.983 114.554 0.309 0.000 2.929 236 T HA -0.225 4.124 4.350 -0.002 0.000 0.271 236 T C 1.506 176.416 174.700 0.350 0.000 1.085 236 T CA 1.585 63.941 62.100 0.426 0.000 1.125 236 T CB -0.080 68.942 68.868 0.257 0.000 0.874 236 T HN 0.517 nan 8.240 nan 0.000 0.494 237 D N 1.378 121.921 120.400 0.238 0.000 2.219 237 D HA -0.078 4.561 4.640 -0.002 0.000 0.205 237 D C 1.607 178.025 176.300 0.197 0.000 0.970 237 D CA 0.422 54.535 54.000 0.188 0.000 0.851 237 D CB -0.444 40.442 40.800 0.143 0.000 0.943 237 D HN 0.340 nan 8.370 nan 0.000 0.488 238 L N -0.629 120.722 121.223 0.213 0.000 2.599 238 L HA 0.173 4.512 4.340 -0.002 0.000 0.230 238 L C 1.324 178.202 176.870 0.014 0.000 1.141 238 L CA 0.426 55.333 54.840 0.112 0.000 0.877 238 L CB -1.001 41.117 42.059 0.098 0.000 1.009 238 L HN -0.048 nan 8.230 nan 0.000 0.447 239 F N -0.818 119.195 119.950 0.106 0.000 2.727 239 F HA 0.111 4.637 4.527 -0.002 0.000 0.302 239 F C 1.536 177.371 175.800 0.059 0.000 1.097 239 F CA 0.195 58.236 58.000 0.068 0.000 1.330 239 F CB 0.406 39.447 39.000 0.068 0.000 1.084 239 F HN 0.164 nan 8.300 nan 0.000 0.578 240 E N -0.958 119.375 120.200 0.222 0.000 2.603 240 E HA 0.149 4.498 4.350 -0.002 0.000 0.211 240 E C 0.176 176.837 176.600 0.101 0.000 0.995 240 E CA 0.022 56.510 56.400 0.148 0.000 0.990 240 E CB 0.994 30.771 29.700 0.130 0.000 1.036 240 E HN -0.012 nan 8.360 nan 0.000 0.475 241 T N -1.314 113.295 114.554 0.093 0.000 2.843 241 T HA 0.491 4.840 4.350 -0.002 0.000 0.302 241 T C -0.145 174.594 174.700 0.065 0.000 1.232 241 T CA 0.228 62.369 62.100 0.069 0.000 1.009 241 T CB 1.606 70.513 68.868 0.065 0.000 1.254 241 T HN 0.220 nan 8.240 nan 0.000 0.504 242 G N 2.110 110.947 108.800 0.062 0.000 2.204 242 G HA2 -0.173 3.786 3.960 -0.002 0.000 0.244 242 G HA3 -0.173 3.786 3.960 -0.002 0.000 0.244 242 G C 0.699 175.655 174.900 0.093 0.000 1.062 242 G CA 0.410 45.559 45.100 0.082 0.000 0.798 242 G HN 0.726 nan 8.290 nan 0.000 0.496 243 I N 0.353 120.966 120.570 0.073 0.000 2.130 243 I HA 0.325 4.494 4.170 -0.002 0.000 0.234 243 I C 2.285 178.455 176.117 0.089 0.000 1.067 243 I CA 1.743 63.091 61.300 0.081 0.000 1.339 243 I CB -0.638 37.379 38.000 0.028 0.000 1.073 243 I HN 1.184 nan 8.210 nan 0.000 0.405 244 G N -0.292 108.508 108.800 0.000 0.000 2.512 244 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.240 244 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.240 244 G C 0.020 174.847 174.900 -0.121 0.000 1.246 244 G CA 0.176 45.242 45.100 -0.057 0.000 0.919 244 G HN 0.378 nan 8.290 nan 0.000 0.577 245 W N 0.323 121.655 121.300 0.054 0.000 2.418 245 W HA 0.306 4.965 4.660 -0.001 0.000 0.292 245 W C 1.934 178.407 176.519 -0.076 0.000 1.213 245 W CA 1.140 58.492 57.345 0.013 0.000 1.283 245 W CB -0.091 29.407 29.460 0.063 0.000 1.119 245 W HN 0.752 nan 8.180 nan 0.000 0.542 246 K N -0.347 120.113 120.400 0.100 0.000 3.339 246 K HA -0.190 4.129 4.320 -0.002 0.000 0.299 246 K C -0.972 175.608 176.600 -0.034 0.000 1.270 246 K CA 0.407 56.501 56.287 -0.322 0.000 0.875 246 K CB -1.972 30.135 32.500 -0.654 0.000 1.298 246 K HN 0.120 nan 8.250 nan 0.000 0.485 247 N N 0.799 119.610 118.700 0.185 0.000 2.400 247 N HA 0.463 5.202 4.740 -0.002 0.000 0.288 247 N C -0.484 175.159 175.510 0.222 0.000 1.024 247 N CA -0.452 52.709 53.050 0.185 0.000 0.894 247 N CB 1.959 40.518 38.487 0.120 0.000 1.173 247 N HN 0.099 nan 8.380 nan 0.000 0.487 248 V N -0.388 119.665 119.914 0.232 0.000 3.007 248 V HA 0.718 4.837 4.120 -0.002 0.000 0.311 248 V C -0.423 175.664 176.094 -0.011 0.000 1.120 248 V CA -0.905 61.472 62.300 0.129 0.000 0.980 248 V CB 2.284 34.217 31.823 0.182 0.000 1.033 248 V HN 0.594 nan 8.190 nan 0.000 0.429 249 I N 1.883 122.324 120.570 -0.214 0.000 2.802 249 I HA 0.912 5.081 4.170 -0.002 0.000 0.298 249 I C -0.589 175.233 176.117 -0.492 0.000 1.176 249 I CA -0.673 60.389 61.300 -0.396 0.000 1.025 249 I CB 2.122 39.730 38.000 -0.653 0.000 1.243 249 I HN 1.245 nan 8.210 nan 0.000 0.424 250 A N 5.106 127.654 122.820 -0.454 0.000 2.486 250 A HA 0.634 4.953 4.320 -0.002 0.000 0.300 250 A C -1.086 176.248 177.584 -0.417 0.000 1.048 250 A CA -0.412 51.353 52.037 -0.453 0.000 0.696 250 A CB 1.004 19.849 19.000 -0.258 0.000 1.278 250 A HN 0.630 nan 8.150 nan 0.000 0.405 251 F N 1.254 120.835 119.950 -0.615 0.000 2.749 251 F HA 0.442 4.968 4.527 -0.001 0.000 0.300 251 F C 1.501 176.943 175.800 -0.597 0.000 1.103 251 F CA -0.002 57.584 58.000 -0.691 0.000 1.342 251 F CB -0.189 38.555 39.000 -0.425 0.000 1.098 251 F HN 1.235 nan 8.300 nan 0.000 0.586 252 G N 0.895 109.459 108.800 -0.392 0.000 3.055 252 G HA2 0.126 4.085 3.960 -0.002 0.000 0.686 252 G HA3 0.126 4.085 3.960 -0.002 0.000 0.686 252 G C -1.655 172.865 174.900 -0.633 0.000 1.087 252 G CA -0.428 44.223 45.100 -0.748 0.000 0.779 252 G HN 0.258 nan 8.290 nan 0.000 0.599 253 V N 3.728 123.444 119.914 -0.331 0.000 3.007 253 V HA 0.843 4.962 4.120 -0.002 0.000 0.311 253 V C 0.408 176.538 176.094 0.060 0.000 1.120 253 V CA -0.183 61.971 62.300 -0.243 0.000 0.980 253 V CB 1.531 33.070 31.823 -0.474 0.000 1.033 253 V HN 1.977 nan 8.190 nan 0.000 0.429 254 F N 4.349 124.366 119.950 0.111 0.000 2.563 254 F HA -0.106 4.420 4.527 -0.002 0.000 0.351 254 F C -2.054 173.765 175.800 0.031 0.000 1.086 254 F CA -0.135 57.862 58.000 -0.005 0.000 1.174 254 F CB -1.124 37.897 39.000 0.036 0.000 1.590 254 F HN 0.397 nan 8.300 nan 0.000 0.808 255 P HA -0.056 nan 4.420 nan 0.000 0.264 255 P C 0.346 177.532 177.300 -0.191 0.000 1.193 255 P CA 0.470 63.396 63.100 -0.290 0.000 0.763 255 P CB 0.895 32.288 31.700 -0.511 0.000 0.810 256 E N 1.408 121.492 120.200 -0.194 0.000 2.479 256 E HA 0.032 4.381 4.350 -0.002 0.000 0.193 256 E C 0.488 177.037 176.600 -0.085 0.000 1.049 256 E CA 0.646 56.994 56.400 -0.086 0.000 0.870 256 E CB 0.397 30.098 29.700 0.001 0.000 0.944 256 E HN 0.661 nan 8.360 nan 0.000 0.492 257 D N -0.638 119.702 120.400 -0.099 0.000 2.596 257 D HA 0.094 4.733 4.640 -0.002 0.000 0.234 257 D C -0.188 176.118 176.300 0.010 0.000 1.181 257 D CA -0.484 53.485 54.000 -0.052 0.000 0.856 257 D CB 1.241 42.005 40.800 -0.059 0.000 1.498 257 D HN -0.396 nan 8.370 nan 0.000 0.446 258 D N 0.015 120.405 120.400 -0.017 0.000 2.309 258 D HA -0.086 4.553 4.640 -0.002 0.000 0.212 258 D C 0.558 176.769 176.300 -0.148 0.000 0.968 258 D CA 0.960 54.933 54.000 -0.045 0.000 0.882 258 D CB 0.102 40.860 40.800 -0.070 0.000 0.918 258 D HN 0.389 nan 8.370 nan 0.000 0.503 259 D N -0.800 119.541 120.400 -0.099 0.000 2.349 259 D HA -0.009 4.631 4.640 -0.002 0.000 0.214 259 D C 0.239 176.512 176.300 -0.046 0.000 1.063 259 D CA -0.227 53.691 54.000 -0.137 0.000 0.847 259 D CB 0.257 41.014 40.800 -0.072 0.000 0.933 259 D HN 0.389 nan 8.370 nan 0.000 0.513 260 Y N 0.128 120.340 120.300 -0.147 0.000 3.589 260 Y HA -0.305 4.244 4.550 -0.001 0.000 0.218 260 Y C 1.440 177.153 175.900 -0.312 0.000 1.234 260 Y CA -0.036 57.907 58.100 -0.261 0.000 1.576 260 Y CB -1.672 36.780 38.460 -0.013 0.000 1.487 260 Y HN 0.024 nan 8.280 nan 0.000 0.616 261 K N 0.174 120.506 120.400 -0.114 0.000 2.211 261 K HA 0.007 4.326 4.320 -0.002 0.000 0.201 261 K C 1.148 177.649 176.600 -0.164 0.000 1.052 261 K CA 1.389 57.634 56.287 -0.070 0.000 0.973 261 K CB 0.290 32.774 32.500 -0.026 0.000 0.766 261 K HN 0.382 nan 8.250 nan 0.000 0.466 262 T N -1.839 112.508 114.554 -0.344 0.000 2.908 262 T HA 0.624 4.973 4.350 -0.002 0.000 0.290 262 T C -0.519 173.793 174.700 -0.647 0.000 1.034 262 T CA -0.872 61.050 62.100 -0.297 0.000 1.010 262 T CB 1.224 70.026 68.868 -0.110 0.000 1.068 262 T HN -0.141 nan 8.240 nan 0.000 0.481 263 F N 0.532 120.514 119.950 0.053 0.000 2.613 263 F HA 0.519 5.045 4.527 -0.002 0.000 0.314 263 F C 0.893 176.750 175.800 0.094 0.000 1.075 263 F CA -1.402 56.635 58.000 0.061 0.000 0.945 263 F CB 1.706 40.723 39.000 0.029 0.000 1.310 263 F HN 0.558 nan 8.300 nan 0.000 0.467 264 L N 1.337 122.777 121.223 0.363 0.000 2.046 264 L HA 0.141 4.481 4.340 -0.002 0.000 0.208 264 L C -0.162 176.825 176.870 0.194 0.000 1.077 264 L CA 2.176 57.182 54.840 0.275 0.000 0.747 264 L CB -0.206 42.082 42.059 0.380 0.000 0.896 264 L HN 0.417 nan 8.230 nan 0.000 0.432 265 L N 1.147 122.493 121.223 0.204 0.000 2.372 265 L HA 0.316 4.655 4.340 -0.002 0.000 0.274 265 L C -0.283 176.634 176.870 0.079 0.000 0.988 265 L CA -0.787 54.114 54.840 0.101 0.000 0.833 265 L CB 1.436 43.526 42.059 0.051 0.000 1.236 265 L HN 0.096 nan 8.230 nan 0.000 0.410 266 K N 2.708 123.160 120.400 0.087 0.000 2.380 266 K HA 0.386 4.705 4.320 -0.002 0.000 0.267 266 K C -2.595 173.977 176.600 -0.046 0.000 0.990 266 K CA -1.325 55.010 56.287 0.079 0.000 0.946 266 K CB 0.195 32.759 32.500 0.107 0.000 0.937 266 K HN 0.106 nan 8.250 nan 0.000 0.491 267 P HA 0.251 nan 4.420 nan 0.000 0.274 267 P C -0.631 176.666 177.300 -0.005 0.000 1.231 267 P CA -0.238 62.791 63.100 -0.118 0.000 0.790 267 P CB 1.228 32.900 31.700 -0.047 0.000 0.951 268 G N -0.660 108.126 108.800 -0.024 0.000 2.355 268 G HA2 0.475 4.434 3.960 -0.002 0.000 0.296 268 G HA3 0.475 4.434 3.960 -0.002 0.000 0.296 268 G C -2.091 172.815 174.900 0.010 0.000 1.507 268 G CA -0.432 44.697 45.100 0.049 0.000 0.823 268 G HN 0.370 nan 8.290 nan 0.000 0.569 269 V N 0.243 120.204 119.914 0.078 0.000 2.841 269 V HA 0.710 4.829 4.120 -0.002 0.000 0.310 269 V C -1.495 174.734 176.094 0.225 0.000 1.090 269 V CA -0.808 61.525 62.300 0.055 0.000 0.930 269 V CB 2.093 33.875 31.823 -0.068 0.000 1.014 269 V HN 0.930 nan 8.190 nan 0.000 0.425 270 Y N 4.832 125.203 120.300 0.118 0.000 2.333 270 Y HA 0.757 5.306 4.550 -0.002 0.000 0.324 270 Y C -0.972 175.017 175.900 0.149 0.000 1.033 270 Y CA -0.562 57.660 58.100 0.203 0.000 1.224 270 Y CB 1.087 39.779 38.460 0.387 0.000 1.120 270 Y HN 0.564 nan 8.280 nan 0.000 0.457 271 I N 5.181 125.658 120.570 -0.155 0.000 2.647 271 I HA 0.248 4.417 4.170 -0.002 0.000 0.295 271 I C -0.600 175.384 176.117 -0.221 0.000 1.078 271 I CA -0.934 60.299 61.300 -0.112 0.000 1.048 271 I CB 2.051 40.077 38.000 0.043 0.000 1.239 271 I HN 0.584 nan 8.210 nan 0.000 0.421 272 D N 4.779 125.082 120.400 -0.162 0.000 2.737 272 D HA -0.200 4.439 4.640 -0.002 0.000 0.233 272 D C 1.075 177.252 176.300 -0.204 0.000 1.155 272 D CA 1.667 55.594 54.000 -0.122 0.000 0.667 272 D CB -0.871 39.902 40.800 -0.044 0.000 1.060 272 D HN 1.164 nan 8.370 nan 0.000 0.427 273 G N -1.075 107.461 108.800 -0.441 0.000 2.162 273 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.260 273 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.260 273 G C 0.196 174.899 174.900 -0.329 0.000 0.976 273 G CA 0.715 45.592 45.100 -0.373 0.000 0.655 273 G HN 0.383 nan 8.290 nan 0.000 0.533 274 K N 0.808 120.968 120.400 -0.400 0.000 2.316 274 K HA 0.466 4.785 4.320 -0.002 0.000 0.251 274 K C -1.073 175.522 176.600 -0.009 0.000 0.934 274 K CA -0.834 55.392 56.287 -0.101 0.000 0.802 274 K CB 1.794 34.281 32.500 -0.022 0.000 1.171 274 K HN 0.121 nan 8.250 nan 0.000 0.426 275 D N 2.786 123.307 120.400 0.201 0.000 2.225 275 D HA 0.187 4.826 4.640 -0.002 0.000 0.248 275 D C -0.128 176.273 176.300 0.168 0.000 1.096 275 D CA 0.054 54.219 54.000 0.275 0.000 0.863 275 D CB 1.382 42.346 40.800 0.274 0.000 1.156 275 D HN 0.428 nan 8.370 nan 0.000 0.450 276 E N 0.923 121.223 120.200 0.167 0.000 2.429 276 E HA 0.382 4.731 4.350 -0.002 0.000 0.276 276 E C -0.744 175.947 176.600 0.151 0.000 0.953 276 E CA -1.022 55.465 56.400 0.146 0.000 0.787 276 E CB 1.637 31.430 29.700 0.156 0.000 1.307 276 E HN 0.082 nan 8.360 nan 0.000 0.458 277 E N 0.768 121.052 120.200 0.140 0.000 2.373 277 E HA 0.163 4.512 4.350 -0.002 0.000 0.263 277 E C -0.853 175.865 176.600 0.196 0.000 1.073 277 E CA -0.387 56.100 56.400 0.144 0.000 0.894 277 E CB 0.621 30.384 29.700 0.105 0.000 1.008 277 E HN 0.400 nan 8.360 nan 0.000 0.420 278 F N 2.227 122.194 119.950 0.028 0.000 2.456 278 F HA 0.174 4.700 4.527 -0.002 0.000 0.358 278 F C -0.100 175.749 175.800 0.083 0.000 1.095 278 F CA -0.596 57.415 58.000 0.018 0.000 1.216 278 F CB 0.636 39.592 39.000 -0.073 0.000 1.125 278 F HN 0.131 nan 8.300 nan 0.000 0.549 279 D N 3.541 123.679 120.400 -0.437 0.000 2.473 279 D HA 0.161 4.800 4.640 -0.002 0.000 0.253 279 D C 0.554 176.517 176.300 -0.562 0.000 1.233 279 D CA -0.159 53.570 54.000 -0.452 0.000 0.908 279 D CB 1.469 42.204 40.800 -0.108 0.000 1.170 279 D HN 0.516 nan 8.370 nan 0.000 0.558 280 S N 3.320 118.538 115.700 -0.804 0.000 2.465 280 S HA -0.175 4.294 4.470 -0.002 0.000 0.241 280 S C 1.425 176.177 174.600 0.253 0.000 1.000 280 S CA 0.634 58.720 58.200 -0.190 0.000 0.964 280 S CB -0.160 63.118 63.200 0.131 0.000 0.763 280 S HN 0.498 nan 8.310 nan 0.000 0.512 281 K N 0.991 121.404 120.400 0.023 0.000 2.283 281 K HA 0.147 4.466 4.320 -0.002 0.000 0.202 281 K C 1.222 177.801 176.600 -0.035 0.000 1.048 281 K CA 0.800 57.031 56.287 -0.094 0.000 0.948 281 K CB -0.367 32.018 32.500 -0.192 0.000 0.742 281 K HN 0.468 nan 8.250 nan 0.000 0.458 282 L N 1.045 122.251 121.223 -0.028 0.000 2.629 282 L HA 0.107 4.446 4.340 -0.002 0.000 0.230 282 L C 0.139 177.027 176.870 0.029 0.000 1.151 282 L CA -0.261 54.482 54.840 -0.161 0.000 0.924 282 L CB 0.266 41.977 42.059 -0.580 0.000 1.137 282 L HN -0.170 nan 8.230 nan 0.000 0.457 283 V N 1.569 121.698 119.914 0.359 0.000 2.407 283 V HA 0.312 4.431 4.120 -0.002 0.000 0.278 283 V C 0.049 176.320 176.094 0.295 0.000 1.037 283 V CA -0.329 62.284 62.300 0.522 0.000 0.900 283 V CB 1.314 33.602 31.823 0.774 0.000 0.983 283 V HN 0.291 nan 8.190 nan 0.000 0.459 284 K N 4.094 124.599 120.400 0.176 0.000 2.512 284 K HA 0.677 4.996 4.320 -0.002 0.000 0.263 284 K C -1.256 175.301 176.600 -0.072 0.000 0.966 284 K CA -0.951 55.332 56.287 -0.007 0.000 0.851 284 K CB 2.925 35.347 32.500 -0.130 0.000 1.395 284 K HN 0.547 nan 8.250 nan 0.000 0.440 285 E N 1.125 121.244 120.200 -0.135 0.000 2.199 285 E HA 0.317 4.666 4.350 -0.002 0.000 0.269 285 E C -1.328 175.195 176.600 -0.128 0.000 0.899 285 E CA -0.698 55.647 56.400 -0.090 0.000 0.772 285 E CB 1.480 31.156 29.700 -0.040 0.000 1.155 285 E HN 0.337 nan 8.360 nan 0.000 0.408 286 Y N 0.245 120.543 120.300 -0.004 0.000 2.457 286 Y HA 0.253 4.803 4.550 -0.001 0.000 0.333 286 Y C 0.913 176.747 175.900 -0.111 0.000 1.119 286 Y CA -0.645 57.450 58.100 -0.007 0.000 1.143 286 Y CB 1.638 40.093 38.460 -0.007 0.000 1.230 286 Y HN 0.352 nan 8.280 nan 0.000 0.469 287 V N -1.588 118.315 119.914 -0.019 0.000 3.199 287 V HA 0.359 4.478 4.120 -0.002 0.000 0.331 287 V C 1.271 177.304 176.094 -0.102 0.000 1.446 287 V CA 0.418 62.637 62.300 -0.135 0.000 1.120 287 V CB 0.222 31.828 31.823 -0.363 0.000 1.051 287 V HN 0.959 nan 8.190 nan 0.000 0.495 288 G N 1.130 109.899 108.800 -0.052 0.000 2.503 288 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.221 288 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.221 288 G C 0.947 175.577 174.900 -0.450 0.000 1.131 288 G CA 1.732 46.713 45.100 -0.199 0.000 0.756 288 G HN 0.747 nan 8.290 nan 0.000 0.572 289 H N -0.793 118.174 119.070 -0.171 0.000 2.512 289 H HA 0.476 5.031 4.556 -0.002 0.000 0.276 289 H C 0.016 175.008 175.328 -0.559 0.000 1.126 289 H CA -0.279 55.581 56.048 -0.314 0.000 1.060 289 H CB 0.763 30.334 29.762 -0.318 0.000 1.646 289 H HN 0.155 nan 8.280 nan 0.000 0.571 290 S N -0.002 115.498 115.700 -0.334 0.000 2.578 290 S HA 0.266 4.735 4.470 -0.002 0.000 0.301 290 S C -0.351 174.046 174.600 -0.338 0.000 1.091 290 S CA -0.803 57.177 58.200 -0.367 0.000 1.032 290 S CB 0.858 64.038 63.200 -0.034 0.000 1.064 290 S HN 0.131 nan 8.310 nan 0.000 0.508 291 F N 2.325 122.053 119.950 -0.369 0.000 2.651 291 F HA 0.414 4.940 4.527 -0.002 0.000 0.369 291 F C -0.390 174.910 175.800 -0.832 0.000 1.187 291 F CA -0.520 57.124 58.000 -0.594 0.000 1.335 291 F CB -1.210 37.242 39.000 -0.914 0.000 1.707 291 F HN 0.292 nan 8.300 nan 0.000 0.637 292 F N -0.912 119.014 119.950 -0.040 0.000 2.631 292 F HA 0.371 4.897 4.527 -0.002 0.000 0.308 292 F C -0.438 175.309 175.800 -0.089 0.000 1.097 292 F CA -1.344 56.612 58.000 -0.072 0.000 0.952 292 F CB 1.559 40.485 39.000 -0.122 0.000 1.307 292 F HN -0.199 nan 8.300 nan 0.000 0.450 293 D N 0.526 121.030 120.400 0.173 0.000 2.217 293 D HA 0.280 4.919 4.640 -0.002 0.000 0.243 293 D C -0.903 175.513 176.300 0.195 0.000 1.054 293 D CA -0.245 53.825 54.000 0.117 0.000 0.838 293 D CB 1.400 42.257 40.800 0.095 0.000 1.162 293 D HN 0.566 nan 8.370 nan 0.000 0.472 294 H N -0.347 118.759 119.070 0.060 0.000 2.529 294 H HA 0.158 4.713 4.556 -0.001 0.000 0.348 294 H C 1.053 176.393 175.328 0.020 0.000 1.152 294 H CA -0.596 55.469 56.048 0.030 0.000 1.202 294 H CB 1.687 31.450 29.762 0.002 0.000 1.562 294 H HN 0.319 nan 8.280 nan 0.000 0.515 295 S N 1.851 117.609 115.700 0.098 0.000 2.522 295 S HA 0.179 4.648 4.470 -0.002 0.000 0.227 295 S C 0.625 175.238 174.600 0.021 0.000 0.986 295 S CA 0.197 58.422 58.200 0.041 0.000 0.929 295 S CB 0.368 63.572 63.200 0.007 0.000 0.769 295 S HN 0.582 nan 8.310 nan 0.000 0.529 296 A N 1.729 124.560 122.820 0.017 0.000 2.549 296 A HA 0.764 5.083 4.320 -0.002 0.000 0.297 296 A C -2.885 174.720 177.584 0.035 0.000 1.061 296 A CA -1.643 50.397 52.037 0.005 0.000 0.690 296 A CB 0.980 19.956 19.000 -0.041 0.000 1.287 296 A HN 0.254 nan 8.150 nan 0.000 0.402 297 P HA 0.502 nan 4.420 nan 0.000 0.279 297 P C 0.803 178.140 177.300 0.061 0.000 1.282 297 P CA 1.007 64.151 63.100 0.073 0.000 0.788 297 P CB 0.882 32.619 31.700 0.061 0.000 1.139 298 G N -1.824 107.054 108.800 0.131 0.000 2.179 298 G HA2 0.073 4.032 3.960 -0.002 0.000 0.260 298 G HA3 0.073 4.032 3.960 -0.002 0.000 0.260 298 G C 0.536 175.365 174.900 -0.119 0.000 0.977 298 G CA 0.434 45.614 45.100 0.134 0.000 0.641 298 G HN 1.161 nan 8.290 nan 0.000 0.533 299 G N -1.377 107.225 108.800 -0.331 0.000 2.777 299 G HA2 0.169 4.128 3.960 -0.002 0.000 0.686 299 G HA3 0.169 4.128 3.960 -0.002 0.000 0.686 299 G C -0.453 174.223 174.900 -0.373 0.000 1.177 299 G CA -0.167 44.502 45.100 -0.718 0.000 0.775 299 G HN 1.253 nan 8.290 nan 0.000 0.613 300 L N 2.947 123.980 121.223 -0.317 0.000 2.322 300 L HA 0.436 4.775 4.340 -0.002 0.000 0.281 300 L C 1.056 177.822 176.870 -0.174 0.000 1.014 300 L CA -1.127 53.542 54.840 -0.285 0.000 0.815 300 L CB 1.826 43.590 42.059 -0.493 0.000 1.247 300 L HN 0.812 nan 8.230 nan 0.000 0.421 301 H N 2.299 121.221 119.070 -0.247 0.000 2.790 301 H HA -0.042 4.513 4.556 -0.002 0.000 0.358 301 H C 0.418 175.573 175.328 -0.288 0.000 1.103 301 H CA 0.216 56.098 56.048 -0.276 0.000 1.426 301 H CB 1.208 30.742 29.762 -0.380 0.000 1.424 301 H HN 0.664 nan 8.280 nan 0.000 0.599 302 Y N 2.026 121.942 120.300 -0.640 0.000 2.256 302 Y HA -0.239 4.310 4.550 -0.002 0.000 0.288 302 Y C 2.357 177.938 175.900 -0.531 0.000 1.155 302 Y CA 0.962 58.790 58.100 -0.453 0.000 1.203 302 Y CB -0.851 37.384 38.460 -0.375 0.000 0.980 302 Y HN 0.437 nan 8.280 nan 0.000 0.530 303 S N 0.475 115.635 115.700 -0.900 0.000 2.474 303 S HA -0.095 4.374 4.470 -0.002 0.000 0.235 303 S C 1.312 175.590 174.600 -0.535 0.000 0.997 303 S CA 0.832 58.305 58.200 -1.211 0.000 0.949 303 S CB -0.910 61.812 63.200 -0.796 0.000 0.766 303 S HN 0.625 nan 8.310 nan 0.000 0.517 304 V N -2.145 117.595 119.914 -0.291 0.000 3.159 304 V HA 0.603 4.722 4.120 -0.002 0.000 0.333 304 V C 0.809 176.825 176.094 -0.132 0.000 1.424 304 V CA -0.476 61.734 62.300 -0.150 0.000 1.125 304 V CB -0.538 31.203 31.823 -0.137 0.000 1.075 304 V HN 0.339 nan 8.190 nan 0.000 0.482 305 G N 0.857 109.590 108.800 -0.112 0.000 2.559 305 G HA2 0.435 4.394 3.960 -0.002 0.000 0.235 305 G HA3 0.435 4.394 3.960 -0.002 0.000 0.235 305 G C -0.418 174.479 174.900 -0.005 0.000 1.266 305 G CA 0.014 45.074 45.100 -0.068 0.000 0.847 305 G HN 0.649 nan 8.290 nan 0.000 0.583 306 E N -0.440 119.773 120.200 0.021 0.000 2.266 306 E HA 0.473 4.822 4.350 -0.002 0.000 0.268 306 E C -0.951 175.738 176.600 0.148 0.000 0.879 306 E CA -0.675 55.783 56.400 0.097 0.000 0.762 306 E CB 2.263 32.022 29.700 0.098 0.000 1.199 306 E HN 0.287 nan 8.360 nan 0.000 0.422 307 T N 2.075 116.730 114.554 0.168 0.000 3.241 307 T HA 0.307 4.656 4.350 -0.002 0.000 0.387 307 T C -0.787 174.104 174.700 0.319 0.000 1.451 307 T CA -0.687 61.544 62.100 0.218 0.000 1.363 307 T CB -0.304 68.712 68.868 0.246 0.000 1.074 307 T HN 0.344 nan 8.240 nan 0.000 0.598 308 N N 4.115 123.035 118.700 0.366 0.000 2.800 308 N HA 0.285 5.024 4.740 -0.002 0.000 0.240 308 N C -2.723 172.953 175.510 0.275 0.000 1.096 308 N CA -1.619 51.598 53.050 0.279 0.000 0.877 308 N CB 1.376 39.981 38.487 0.198 0.000 1.138 308 N HN 0.293 nan 8.380 nan 0.000 0.509 309 P HA -0.006 nan 4.420 nan 0.000 0.266 309 P C -0.754 176.414 177.300 -0.221 0.000 1.195 309 P CA 0.180 63.074 63.100 -0.342 0.000 0.768 309 P CB 0.679 32.034 31.700 -0.575 0.000 0.838 310 N N 3.359 121.883 118.700 -0.293 0.000 2.732 310 N HA 0.221 4.960 4.740 -0.002 0.000 0.247 310 N C -2.351 173.035 175.510 -0.207 0.000 1.305 310 N CA -2.011 50.941 53.050 -0.163 0.000 0.762 310 N CB 0.537 38.982 38.487 -0.070 0.000 1.361 310 N HN -0.005 nan 8.380 nan 0.000 0.545 311 P HA 0.003 nan 4.420 nan 0.000 0.226 311 P C 0.129 177.151 177.300 -0.464 0.000 1.146 311 P CA 0.996 63.666 63.100 -0.716 0.000 0.773 311 P CB 0.396 31.809 31.700 -0.478 0.000 0.772 312 D N -1.223 119.065 120.400 -0.186 0.000 2.360 312 D HA -0.010 4.629 4.640 -0.002 0.000 0.210 312 D C 0.689 176.991 176.300 0.004 0.000 1.047 312 D CA 0.179 54.132 54.000 -0.079 0.000 0.854 312 D CB -0.127 40.634 40.800 -0.066 0.000 0.936 312 D HN 0.199 nan 8.370 nan 0.000 0.514 313 K N 2.761 123.187 120.400 0.044 0.000 2.367 313 K HA 0.011 4.330 4.320 -0.002 0.000 0.275 313 K C -2.454 174.179 176.600 0.056 0.000 1.125 313 K CA -1.023 55.291 56.287 0.046 0.000 1.133 313 K CB 0.463 32.984 32.500 0.035 0.000 0.875 313 K HN -0.203 nan 8.250 nan 0.000 0.467 314 P HA -0.052 nan 4.420 nan 0.000 0.261 314 P C 0.538 177.845 177.300 0.013 0.000 1.173 314 P CA 1.034 64.150 63.100 0.026 0.000 0.760 314 P CB 0.731 32.436 31.700 0.010 0.000 0.783 315 G N 1.802 110.631 108.800 0.047 0.000 2.225 315 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.254 315 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.254 315 G C 0.425 175.379 174.900 0.090 0.000 0.988 315 G CA 0.067 45.209 45.100 0.069 0.000 0.625 315 G HN 0.875 nan 8.290 nan 0.000 0.527 316 A N -0.121 122.685 122.820 -0.023 0.000 2.340 316 A HA 0.767 5.086 4.320 -0.002 0.000 0.268 316 A C 0.222 177.588 177.584 -0.363 0.000 1.100 316 A CA 0.643 52.508 52.037 -0.287 0.000 0.803 316 A CB 0.388 19.136 19.000 -0.420 0.000 1.043 316 A HN 1.669 nan 8.150 nan 0.000 0.488 317 Y N -0.177 119.686 120.300 -0.728 0.000 2.825 317 Y HA 0.588 5.137 4.550 -0.001 0.000 0.259 317 Y C -0.019 175.510 175.900 -0.618 0.000 1.113 317 Y CA 0.031 57.807 58.100 -0.540 0.000 1.241 317 Y CB -0.181 38.172 38.460 -0.178 0.000 1.331 317 Y HN 0.670 nan 8.280 nan 0.000 0.570 318 S N -0.524 114.449 115.700 -1.210 0.000 2.547 318 S HA 0.429 4.898 4.470 -0.002 0.000 0.270 318 S C -0.891 173.378 174.600 -0.550 0.000 1.150 318 S CA -0.627 57.211 58.200 -0.605 0.000 0.850 318 S CB 0.218 63.212 63.200 -0.343 0.000 1.118 318 S HN 0.226 nan 8.310 nan 0.000 0.461 319 F N 1.733 121.747 119.950 0.107 0.000 2.797 319 F HA 0.276 4.802 4.527 -0.001 0.000 0.302 319 F C 0.651 176.624 175.800 0.289 0.000 1.130 319 F CA -0.012 58.113 58.000 0.209 0.000 1.387 319 F CB 0.697 39.852 39.000 0.258 0.000 1.107 319 F HN 0.257 nan 8.300 nan 0.000 0.577 320 V N 1.479 121.536 119.914 0.239 0.000 2.432 320 V HA 0.122 4.241 4.120 -0.002 0.000 0.275 320 V C 0.344 176.474 176.094 0.059 0.000 1.043 320 V CA -1.180 61.206 62.300 0.143 0.000 0.925 320 V CB 0.957 32.826 31.823 0.076 0.000 0.985 320 V HN 0.060 nan 8.190 nan 0.000 0.466 321 K N 2.733 123.143 120.400 0.017 0.000 2.120 321 K HA 0.671 4.990 4.320 -0.002 0.000 0.245 321 K C 0.039 176.597 176.600 -0.070 0.000 1.024 321 K CA -0.309 55.940 56.287 -0.064 0.000 0.906 321 K CB 0.744 33.143 32.500 -0.169 0.000 1.051 321 K HN 0.769 nan 8.250 nan 0.000 0.491 322 A N 3.098 125.887 122.820 -0.053 0.000 2.399 322 A HA 0.328 4.647 4.320 -0.002 0.000 0.327 322 A C -2.384 175.165 177.584 -0.059 0.000 1.367 322 A CA -1.648 50.364 52.037 -0.041 0.000 0.842 322 A CB 0.202 19.211 19.000 0.014 0.000 1.142 322 A HN 0.355 nan 8.150 nan 0.000 0.495 323 P HA 0.418 nan 4.420 nan 0.000 0.280 323 P C -0.945 176.146 177.300 -0.348 0.000 1.244 323 P CA -0.190 62.584 63.100 -0.542 0.000 0.784 323 P CB 1.236 32.096 31.700 -1.400 0.000 0.913 324 R N 2.233 122.724 120.500 -0.016 0.000 2.725 324 R HA 0.385 4.724 4.340 -0.002 0.000 0.277 324 R C -1.242 175.359 176.300 0.502 0.000 0.987 324 R CA -0.898 55.370 56.100 0.281 0.000 0.901 324 R CB 1.434 31.899 30.300 0.275 0.000 1.207 324 R HN 0.537 nan 8.270 nan 0.000 0.463 325 Y N 2.196 122.765 120.300 0.448 0.000 2.345 325 Y HA 0.201 4.750 4.550 -0.002 0.000 0.331 325 Y C 0.124 176.165 175.900 0.235 0.000 0.959 325 Y CA -0.356 57.990 58.100 0.410 0.000 1.204 325 Y CB 0.754 39.466 38.460 0.419 0.000 1.135 325 Y HN 0.687 nan 8.280 nan 0.000 0.477 326 K N 4.747 125.049 120.400 -0.164 0.000 3.069 326 K HA -0.273 4.047 4.320 -0.002 0.000 0.267 326 K C -0.481 176.136 176.600 0.028 0.000 1.082 326 K CA 1.146 57.368 56.287 -0.109 0.000 0.782 326 K CB -0.961 31.476 32.500 -0.106 0.000 1.230 326 K HN 0.957 nan 8.250 nan 0.000 0.488 327 D N -1.295 119.163 120.400 0.097 0.000 3.079 327 D HA -0.150 4.489 4.640 -0.002 0.000 0.214 327 D C -0.399 175.904 176.300 0.005 0.000 1.145 327 D CA 1.425 55.477 54.000 0.087 0.000 0.958 327 D CB -0.185 40.644 40.800 0.049 0.000 1.117 327 D HN 0.260 nan 8.370 nan 0.000 0.416 328 K N -0.013 120.412 120.400 0.041 0.000 2.221 328 K HA 0.532 4.851 4.320 -0.002 0.000 0.258 328 K C -2.572 173.992 176.600 -0.060 0.000 0.944 328 K CA -1.862 54.376 56.287 -0.082 0.000 0.823 328 K CB 1.662 34.147 32.500 -0.026 0.000 1.113 328 K HN -0.114 nan 8.250 nan 0.000 0.431 329 P HA 0.230 nan 4.420 nan 0.000 0.276 329 P C -0.779 176.448 177.300 -0.121 0.000 1.235 329 P CA -0.342 62.585 63.100 -0.288 0.000 0.772 329 P CB 0.568 31.760 31.700 -0.846 0.000 0.871 330 C N 2.957 122.385 119.300 0.213 0.000 2.482 330 C HA 0.393 4.852 4.460 -0.002 0.000 0.317 330 C C 0.384 175.504 174.990 0.218 0.000 1.197 330 C CA -0.542 58.577 59.018 0.169 0.000 1.432 330 C CB 0.952 28.718 27.740 0.043 0.000 2.062 330 C HN 0.642 nan 8.230 nan 0.000 0.471 331 E N 1.869 122.193 120.200 0.207 0.000 2.318 331 E HA 0.717 5.066 4.350 -0.002 0.000 0.265 331 E C -0.434 176.194 176.600 0.047 0.000 1.069 331 E CA -0.475 56.067 56.400 0.235 0.000 0.893 331 E CB 1.236 31.171 29.700 0.392 0.000 1.076 331 E HN 0.576 nan 8.360 nan 0.000 0.414 332 V N -2.070 117.869 119.914 0.041 0.000 3.141 332 V HA 0.933 5.052 4.120 -0.002 0.000 0.312 332 V C 0.298 176.358 176.094 -0.058 0.000 1.157 332 V CA 0.066 62.295 62.300 -0.119 0.000 1.041 332 V CB 0.848 32.516 31.823 -0.258 0.000 1.071 332 V HN 1.243 nan 8.190 nan 0.000 0.441 333 G N 1.184 109.914 108.800 -0.117 0.000 2.343 333 G HA2 0.083 4.042 3.960 -0.002 0.000 0.562 333 G HA3 0.083 4.042 3.960 -0.002 0.000 0.562 333 G C -2.597 172.230 174.900 -0.121 0.000 1.269 333 G CA 0.013 45.055 45.100 -0.097 0.000 1.011 333 G HN 0.671 nan 8.290 nan 0.000 0.498 334 P HA -0.088 nan 4.420 nan 0.000 0.216 334 P C 2.308 179.450 177.300 -0.264 0.000 1.157 334 P CA 1.826 64.826 63.100 -0.166 0.000 0.880 334 P CB 0.064 31.619 31.700 -0.241 0.000 0.791 335 L N -0.497 120.562 121.223 -0.274 0.000 2.042 335 L HA -0.164 4.175 4.340 -0.002 0.000 0.210 335 L C 2.148 178.883 176.870 -0.225 0.000 1.076 335 L CA 2.318 56.976 54.840 -0.303 0.000 0.749 335 L CB -1.586 40.294 42.059 -0.299 0.000 0.893 335 L HN -0.106 nan 8.230 nan 0.000 0.432 336 A N -0.307 122.422 122.820 -0.151 0.000 1.877 336 A HA -0.193 4.126 4.320 -0.002 0.000 0.216 336 A C 2.434 179.976 177.584 -0.070 0.000 1.186 336 A CA 1.788 53.784 52.037 -0.068 0.000 0.620 336 A CB -0.554 18.382 19.000 -0.107 0.000 0.822 336 A HN 0.525 nan 8.150 nan 0.000 0.443 337 R N -1.235 119.188 120.500 -0.128 0.000 2.081 337 R HA -0.078 4.261 4.340 -0.002 0.000 0.235 337 R C 2.222 178.435 176.300 -0.145 0.000 1.131 337 R CA 1.589 57.621 56.100 -0.114 0.000 0.960 337 R CB -0.352 29.900 30.300 -0.080 0.000 0.856 337 R HN 0.424 nan 8.270 nan 0.000 0.436 338 M N -0.555 118.869 119.600 -0.294 0.000 2.175 338 M HA -0.202 4.277 4.480 -0.002 0.000 0.264 338 M C 2.039 178.131 176.300 -0.346 0.000 1.063 338 M CA 1.235 56.224 55.300 -0.518 0.000 1.119 338 M CB -0.939 30.938 32.600 -1.205 0.000 1.377 338 M HN 0.400 nan 8.290 nan 0.000 0.415 339 W N 0.934 122.019 121.300 -0.358 0.000 2.379 339 W HA -0.144 4.515 4.660 -0.002 0.000 0.307 339 W C 1.979 178.451 176.519 -0.079 0.000 1.200 339 W CA 1.352 58.649 57.345 -0.081 0.000 1.297 339 W CB -0.169 29.220 29.460 -0.117 0.000 1.140 339 W HN -0.037 nan 8.180 nan 0.000 0.507 340 V N 0.970 120.917 119.914 0.055 0.000 2.261 340 V HA -0.337 3.783 4.120 -0.002 0.000 0.246 340 V C 2.318 178.378 176.094 -0.056 0.000 1.047 340 V CA 2.564 64.872 62.300 0.013 0.000 1.015 340 V CB -1.094 30.750 31.823 0.035 0.000 0.642 340 V HN 0.142 nan 8.190 nan 0.000 0.446 341 Q N 0.397 120.160 119.800 -0.061 0.000 2.187 341 Q HA -0.074 4.265 4.340 -0.002 0.000 0.199 341 Q C 1.098 177.061 176.000 -0.061 0.000 0.957 341 Q CA 1.014 56.791 55.803 -0.044 0.000 0.857 341 Q CB -0.333 28.391 28.738 -0.024 0.000 0.929 341 Q HN 0.711 nan 8.270 nan 0.000 0.453 342 N N 0.276 118.920 118.700 -0.095 0.000 2.688 342 N HA -0.123 4.616 4.740 -0.002 0.000 0.258 342 N C -2.646 172.862 175.510 -0.003 0.000 1.016 342 N CA 0.786 53.792 53.050 -0.072 0.000 0.747 342 N CB -0.359 38.021 38.487 -0.177 0.000 0.895 342 N HN 0.311 nan 8.380 nan 0.000 0.543 343 P HA 0.092 nan 4.420 nan 0.000 0.274 343 P C -0.158 177.203 177.300 0.102 0.000 1.256 343 P CA -0.235 62.906 63.100 0.069 0.000 0.795 343 P CB 0.682 32.432 31.700 0.085 0.000 1.038 344 E N 0.215 120.481 120.200 0.111 0.000 2.354 344 E HA 0.201 4.550 4.350 -0.002 0.000 0.269 344 E C -0.295 176.378 176.600 0.122 0.000 1.036 344 E CA -0.523 55.932 56.400 0.091 0.000 0.876 344 E CB 0.257 30.007 29.700 0.084 0.000 1.009 344 E HN 0.289 nan 8.360 nan 0.000 0.416 345 L N 2.883 124.118 121.223 0.020 0.000 2.452 345 L HA 0.098 4.437 4.340 -0.002 0.000 0.267 345 L C 0.719 177.377 176.870 -0.353 0.000 1.188 345 L CA -0.396 54.398 54.840 -0.078 0.000 0.821 345 L CB 0.879 42.877 42.059 -0.102 0.000 1.102 345 L HN 0.643 nan 8.230 nan 0.000 0.470 346 S N 1.263 116.497 115.700 -0.775 0.000 2.576 346 S HA 0.093 4.562 4.470 -0.002 0.000 0.272 346 S C -1.909 172.243 174.600 -0.746 0.000 1.352 346 S CA -0.954 56.328 58.200 -1.529 0.000 1.021 346 S CB 0.535 62.672 63.200 -1.771 0.000 0.887 346 S HN 0.426 nan 8.310 nan 0.000 0.542 347 P HA -0.063 nan 4.420 nan 0.000 0.215 347 P C 1.593 178.700 177.300 -0.321 0.000 1.153 347 P CA 0.601 63.515 63.100 -0.311 0.000 0.853 347 P CB -0.107 31.482 31.700 -0.184 0.000 0.788 348 V N -0.017 119.675 119.914 -0.371 0.000 2.287 348 V HA -0.210 3.909 4.120 -0.002 0.000 0.248 348 V C 2.563 178.377 176.094 -0.467 0.000 1.053 348 V CA 2.616 64.724 62.300 -0.320 0.000 1.027 348 V CB -1.841 29.835 31.823 -0.246 0.000 0.646 348 V HN 0.185 nan 8.190 nan 0.000 0.447 349 G N -1.408 107.035 108.800 -0.596 0.000 2.418 349 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.217 349 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.217 349 G C 1.483 175.977 174.900 -0.677 0.000 1.158 349 G CA 0.744 45.254 45.100 -0.985 0.000 0.771 349 G HN 0.541 nan 8.290 nan 0.000 0.545 350 Q N 0.331 119.878 119.800 -0.422 0.000 2.061 350 Q HA -0.106 4.233 4.340 -0.002 0.000 0.204 350 Q C 3.064 178.911 176.000 -0.255 0.000 0.984 350 Q CA 2.151 57.780 55.803 -0.290 0.000 0.846 350 Q CB -0.306 28.300 28.738 -0.220 0.000 0.902 350 Q HN 0.556 nan 8.270 nan 0.000 0.421 351 K N 1.137 121.386 120.400 -0.252 0.000 2.025 351 K HA -0.068 4.251 4.320 -0.002 0.000 0.207 351 K C 1.803 178.293 176.600 -0.182 0.000 1.049 351 K CA 1.286 57.461 56.287 -0.186 0.000 0.933 351 K CB -1.020 31.384 32.500 -0.160 0.000 0.714 351 K HN 0.176 nan 8.250 nan 0.000 0.438 352 L N 0.142 121.208 121.223 -0.262 0.000 2.201 352 L HA 0.004 4.343 4.340 -0.002 0.000 0.212 352 L C 2.681 179.515 176.870 -0.060 0.000 1.105 352 L CA 0.630 55.361 54.840 -0.181 0.000 0.775 352 L CB -0.305 41.623 42.059 -0.218 0.000 0.913 352 L HN 0.259 nan 8.230 nan 0.000 0.440 353 L N 0.314 121.412 121.223 -0.208 0.000 2.141 353 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 353 L C 3.150 180.013 176.870 -0.012 0.000 1.094 353 L CA 1.434 56.203 54.840 -0.119 0.000 0.763 353 L CB -0.651 41.228 42.059 -0.300 0.000 0.908 353 L HN 0.243 nan 8.230 nan 0.000 0.437 354 K N 0.162 120.522 120.400 -0.066 0.000 2.021 354 K HA -0.041 4.278 4.320 -0.002 0.000 0.205 354 K C 2.173 178.763 176.600 -0.018 0.000 1.047 354 K CA 1.385 57.645 56.287 -0.047 0.000 0.943 354 K CB -1.357 31.099 32.500 -0.073 0.000 0.725 354 K HN 0.398 nan 8.250 nan 0.000 0.439 355 E N 1.119 121.301 120.200 -0.030 0.000 2.051 355 E HA 0.016 4.365 4.350 -0.002 0.000 0.192 355 E C 2.107 178.688 176.600 -0.030 0.000 0.991 355 E CA 1.453 57.833 56.400 -0.034 0.000 0.799 355 E CB -0.517 29.153 29.700 -0.050 0.000 0.748 355 E HN 0.509 nan 8.360 nan 0.000 0.449 356 L N -2.021 119.199 121.223 -0.005 0.000 2.307 356 L HA 0.131 4.470 4.340 -0.002 0.000 0.211 356 L C 1.819 178.562 176.870 -0.213 0.000 1.099 356 L CA 0.766 55.526 54.840 -0.133 0.000 0.816 356 L CB 0.207 42.128 42.059 -0.230 0.000 0.952 356 L HN 0.380 nan 8.230 nan 0.000 0.455 357 Y N -1.031 119.230 120.300 -0.064 0.000 2.432 357 Y HA 0.372 4.921 4.550 -0.001 0.000 0.252 357 Y C 1.654 177.504 175.900 -0.084 0.000 1.097 357 Y CA 0.014 58.066 58.100 -0.080 0.000 1.250 357 Y CB 0.405 38.791 38.460 -0.123 0.000 1.245 357 Y HN 0.092 nan 8.280 nan 0.000 0.522 358 G N 1.505 110.352 108.800 0.079 0.000 2.176 358 G HA2 -0.299 3.660 3.960 -0.002 0.000 0.252 358 G HA3 -0.299 3.660 3.960 -0.002 0.000 0.252 358 G C -0.133 174.761 174.900 -0.010 0.000 1.024 358 G CA 0.156 45.265 45.100 0.014 0.000 0.755 358 G HN 0.327 nan 8.290 nan 0.000 0.507 359 I N 0.509 121.065 120.570 -0.023 0.000 2.336 359 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 359 I C 0.214 176.270 176.117 -0.100 0.000 0.991 359 I CA -0.621 60.627 61.300 -0.088 0.000 1.227 359 I CB 1.539 39.433 38.000 -0.176 0.000 1.366 359 I HN -0.008 nan 8.210 nan 0.000 0.466 360 E N 6.370 126.515 120.200 -0.092 0.000 2.081 360 E HA 0.617 4.967 4.350 -0.002 0.000 0.276 360 E C -1.249 175.288 176.600 -0.105 0.000 0.950 360 E CA -0.372 55.974 56.400 -0.091 0.000 0.776 360 E CB 1.612 31.271 29.700 -0.068 0.000 1.094 360 E HN 0.700 nan 8.360 nan 0.000 0.402 361 A N 4.114 126.859 122.820 -0.125 0.000 2.449 361 A HA 0.486 4.805 4.320 -0.002 0.000 0.302 361 A C 0.059 177.570 177.584 -0.122 0.000 1.048 361 A CA -0.607 51.350 52.037 -0.132 0.000 0.708 361 A CB 1.712 20.610 19.000 -0.171 0.000 1.274 361 A HN 0.521 nan 8.150 nan 0.000 0.410 362 K N 0.143 120.483 120.400 -0.100 0.000 2.443 362 K HA 0.326 4.645 4.320 -0.002 0.000 0.200 362 K C 0.263 176.827 176.600 -0.059 0.000 1.278 362 K CA 0.861 57.100 56.287 -0.080 0.000 0.925 362 K CB 0.320 32.785 32.500 -0.060 0.000 1.225 362 K HN 0.522 nan 8.250 nan 0.000 0.514 363 K N -0.813 119.550 120.400 -0.062 0.000 2.221 363 K HA 0.275 4.594 4.320 -0.002 0.000 0.243 363 K C 0.181 176.756 176.600 -0.041 0.000 0.968 363 K CA -0.605 55.663 56.287 -0.032 0.000 0.846 363 K CB 0.681 33.148 32.500 -0.053 0.000 1.141 363 K HN -0.133 nan 8.250 nan 0.000 0.434 364 F N 1.778 121.673 119.950 -0.092 0.000 2.095 364 F HA -0.164 4.362 4.527 -0.001 0.000 0.298 364 F C 1.439 177.180 175.800 -0.098 0.000 1.104 364 F CA 1.817 59.771 58.000 -0.078 0.000 1.232 364 F CB 0.241 39.202 39.000 -0.065 0.000 0.987 364 F HN 0.450 nan 8.300 nan 0.000 0.475 365 R N 0.231 120.576 120.500 -0.259 0.000 2.341 365 R HA -0.126 4.213 4.340 -0.002 0.000 0.213 365 R C 1.197 177.361 176.300 -0.226 0.000 1.082 365 R CA 0.947 56.792 56.100 -0.426 0.000 1.017 365 R CB -0.550 29.320 30.300 -0.718 0.000 0.860 365 R HN 0.358 nan 8.270 nan 0.000 0.473 366 D N 0.742 121.015 120.400 -0.213 0.000 2.348 366 D HA -0.078 4.561 4.640 -0.002 0.000 0.216 366 D C 1.665 177.864 176.300 -0.170 0.000 0.970 366 D CA 0.661 54.569 54.000 -0.153 0.000 0.889 366 D CB 0.086 40.802 40.800 -0.141 0.000 0.912 366 D HN 0.240 nan 8.370 nan 0.000 0.524 367 L N 0.095 121.161 121.223 -0.262 0.000 2.362 367 L HA -0.004 4.335 4.340 -0.002 0.000 0.219 367 L C 1.846 178.659 176.870 -0.096 0.000 1.134 367 L CA 0.486 55.167 54.840 -0.264 0.000 0.807 367 L CB -0.679 41.117 42.059 -0.438 0.000 0.927 367 L HN 0.098 nan 8.230 nan 0.000 0.447 368 G N 0.767 109.581 108.800 0.024 0.000 2.672 368 G HA2 -0.528 3.431 3.960 -0.002 0.000 0.324 368 G HA3 -0.528 3.431 3.960 -0.002 0.000 0.324 368 G C 0.621 175.663 174.900 0.236 0.000 1.286 368 G CA 0.855 46.072 45.100 0.195 0.000 1.004 368 G HN 0.342 nan 8.290 nan 0.000 0.548 369 D N 0.524 121.020 120.400 0.160 0.000 2.472 369 D HA -0.142 4.497 4.640 -0.002 0.000 0.194 369 D C 1.559 177.961 176.300 0.169 0.000 1.023 369 D CA 2.108 56.192 54.000 0.140 0.000 0.869 369 D CB -0.066 40.784 40.800 0.083 0.000 0.997 369 D HN 0.495 nan 8.370 nan 0.000 0.463 370 K N -0.892 119.581 120.400 0.121 0.000 2.533 370 K HA 0.534 4.853 4.320 -0.002 0.000 0.207 370 K C -0.078 176.594 176.600 0.121 0.000 1.052 370 K CA -0.138 56.243 56.287 0.156 0.000 1.030 370 K CB 1.471 34.079 32.500 0.179 0.000 1.522 370 K HN 0.093 nan 8.250 nan 0.000 0.543 371 A N 1.703 124.518 122.820 -0.008 0.000 2.095 371 A HA 0.125 4.444 4.320 -0.002 0.000 0.212 371 A C 0.356 177.775 177.584 -0.276 0.000 1.162 371 A CA 0.292 52.237 52.037 -0.152 0.000 0.753 371 A CB -0.022 18.831 19.000 -0.246 0.000 0.840 371 A HN 0.463 nan 8.150 nan 0.000 0.468 372 F N 2.042 121.945 119.950 -0.079 0.000 2.661 372 F HA 0.365 4.891 4.527 -0.002 0.000 0.356 372 F C 0.945 176.716 175.800 -0.049 0.000 1.244 372 F CA 0.580 58.518 58.000 -0.104 0.000 1.290 372 F CB -0.047 38.859 39.000 -0.155 0.000 1.677 372 F HN 0.226 nan 8.300 nan 0.000 0.649 373 S N -0.786 114.928 115.700 0.025 0.000 2.661 373 S HA 0.469 4.938 4.470 -0.002 0.000 0.268 373 S C 0.666 175.204 174.600 -0.103 0.000 1.162 373 S CA -0.956 57.251 58.200 0.011 0.000 0.817 373 S CB 0.600 63.840 63.200 0.068 0.000 1.141 373 S HN 0.155 nan 8.310 nan 0.000 0.477 374 I N 0.594 121.114 120.570 -0.083 0.000 2.127 374 I HA -0.198 3.971 4.170 -0.002 0.000 0.241 374 I C 2.322 178.311 176.117 -0.214 0.000 1.075 374 I CA 1.549 62.783 61.300 -0.110 0.000 1.334 374 I CB -0.390 37.618 38.000 0.013 0.000 1.040 374 I HN 0.548 nan 8.210 nan 0.000 0.405 375 M N 0.356 119.749 119.600 -0.345 0.000 2.254 375 M HA -0.034 4.445 4.480 -0.002 0.000 0.265 375 M C 2.377 178.389 176.300 -0.480 0.000 1.066 375 M CA 1.425 56.362 55.300 -0.604 0.000 1.123 375 M CB -1.555 30.112 32.600 -1.555 0.000 1.388 375 M HN 0.308 nan 8.290 nan 0.000 0.425 376 G N -0.034 108.592 108.800 -0.290 0.000 2.432 376 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.219 376 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.219 376 G C 1.860 176.700 174.900 -0.100 0.000 1.135 376 G CA 0.384 45.459 45.100 -0.041 0.000 0.767 376 G HN 0.389 nan 8.290 nan 0.000 0.550 377 R N -0.784 119.568 120.500 -0.246 0.000 2.092 377 R HA -0.019 4.320 4.340 -0.002 0.000 0.231 377 R C 2.337 178.459 176.300 -0.297 0.000 1.119 377 R CA 1.099 57.001 56.100 -0.330 0.000 0.970 377 R CB -0.303 29.703 30.300 -0.491 0.000 0.864 377 R HN 0.382 nan 8.270 nan 0.000 0.440 378 H N -0.280 118.692 119.070 -0.163 0.000 2.395 378 H HA -0.035 4.520 4.556 -0.002 0.000 0.299 378 H C 2.251 177.404 175.328 -0.291 0.000 1.070 378 H CA 1.185 57.130 56.048 -0.171 0.000 1.356 378 H CB -0.139 29.520 29.762 -0.173 0.000 1.401 378 H HN -0.015 nan 8.280 nan 0.000 0.524 379 V N 1.393 121.211 119.914 -0.161 0.000 2.295 379 V HA -0.253 3.866 4.120 -0.002 0.000 0.246 379 V C 3.407 179.451 176.094 -0.084 0.000 1.049 379 V CA 1.718 63.883 62.300 -0.224 0.000 1.024 379 V CB -1.323 30.433 31.823 -0.111 0.000 0.648 379 V HN 0.388 nan 8.190 nan 0.000 0.447 380 L N 0.097 121.333 121.223 0.023 0.000 2.042 380 L HA -0.145 4.194 4.340 -0.002 0.000 0.210 380 L C 2.603 179.366 176.870 -0.178 0.000 1.076 380 L CA 2.963 57.757 54.840 -0.076 0.000 0.749 380 L CB -1.495 40.432 42.059 -0.220 0.000 0.893 380 L HN 0.435 nan 8.230 nan 0.000 0.432 381 R N -0.633 119.739 120.500 -0.213 0.000 2.092 381 R HA -0.022 4.317 4.340 -0.002 0.000 0.231 381 R C 2.525 178.712 176.300 -0.189 0.000 1.119 381 R CA 1.520 57.429 56.100 -0.317 0.000 0.970 381 R CB -0.356 29.760 30.300 -0.306 0.000 0.864 381 R HN 0.626 nan 8.270 nan 0.000 0.440 382 A N 0.931 123.599 122.820 -0.255 0.000 1.898 382 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 382 A C 1.907 179.381 177.584 -0.183 0.000 1.181 382 A CA 1.204 52.927 52.037 -0.523 0.000 0.620 382 A CB -0.318 18.114 19.000 -0.946 0.000 0.819 382 A HN 0.315 nan 8.150 nan 0.000 0.442 383 E N -0.331 119.831 120.200 -0.064 0.000 2.106 383 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 383 E C 1.917 178.655 176.600 0.230 0.000 0.984 383 E CA 1.271 57.746 56.400 0.126 0.000 0.806 383 E CB -0.279 29.509 29.700 0.148 0.000 0.750 383 E HN 0.830 nan 8.360 nan 0.000 0.458 384 E N 0.199 120.473 120.200 0.124 0.000 2.150 384 E HA -0.121 4.228 4.350 -0.002 0.000 0.193 384 E C 1.669 178.450 176.600 0.301 0.000 0.985 384 E CA 1.261 57.772 56.400 0.184 0.000 0.814 384 E CB 0.189 29.989 29.700 0.166 0.000 0.752 384 E HN 0.104 nan 8.360 nan 0.000 0.466 385 T N 0.039 114.810 114.554 0.362 0.000 2.737 385 T HA -0.185 4.164 4.350 -0.002 0.000 0.265 385 T C 1.079 175.965 174.700 0.310 0.000 1.038 385 T CA 1.337 63.701 62.100 0.439 0.000 1.144 385 T CB -0.497 68.717 68.868 0.576 0.000 0.866 385 T HN 0.477 nan 8.240 nan 0.000 0.434 386 W N 1.609 122.978 121.300 0.115 0.000 2.363 386 W HA 0.031 4.690 4.660 -0.001 0.000 0.296 386 W C 1.875 178.418 176.519 0.039 0.000 1.212 386 W CA 0.475 57.862 57.345 0.070 0.000 1.260 386 W CB -0.568 28.908 29.460 0.027 0.000 1.131 386 W HN 0.198 nan 8.180 nan 0.000 0.530 387 L N 0.253 121.445 121.223 -0.052 0.000 2.056 387 L HA -0.196 4.143 4.340 -0.002 0.000 0.207 387 L C 2.346 178.999 176.870 -0.361 0.000 1.078 387 L CA 2.284 56.927 54.840 -0.329 0.000 0.749 387 L CB -0.858 41.198 42.059 -0.005 0.000 0.901 387 L HN -0.089 nan 8.230 nan 0.000 0.433 388 T N -0.133 114.311 114.554 -0.185 0.000 2.821 388 T HA -0.122 4.227 4.350 -0.002 0.000 0.267 388 T C 1.877 176.356 174.700 -0.369 0.000 1.046 388 T CA 1.145 63.072 62.100 -0.288 0.000 1.139 388 T CB -0.328 68.490 68.868 -0.083 0.000 0.871 388 T HN 0.541 nan 8.240 nan 0.000 0.454 389 A N 1.040 123.754 122.820 -0.175 0.000 1.902 389 A HA -0.042 4.277 4.320 -0.002 0.000 0.217 389 A C 2.575 180.049 177.584 -0.182 0.000 1.181 389 A CA 1.250 53.285 52.037 -0.003 0.000 0.623 389 A CB -1.034 18.032 19.000 0.110 0.000 0.818 389 A HN 0.347 nan 8.150 nan 0.000 0.443 390 V N -0.140 119.488 119.914 -0.476 0.000 2.332 390 V HA -0.280 3.839 4.120 -0.002 0.000 0.248 390 V C 3.035 178.799 176.094 -0.549 0.000 1.055 390 V CA 2.034 64.024 62.300 -0.516 0.000 1.038 390 V CB -1.166 30.210 31.823 -0.745 0.000 0.651 390 V HN 0.626 nan 8.190 nan 0.000 0.450 391 A N -0.523 121.849 122.820 -0.747 0.000 1.898 391 A HA -0.130 4.189 4.320 -0.002 0.000 0.216 391 A C 2.377 178.934 177.584 -1.712 0.000 1.181 391 A CA 1.820 53.147 52.037 -1.183 0.000 0.620 391 A CB -0.597 17.614 19.000 -1.314 0.000 0.819 391 A HN 0.328 nan 8.150 nan 0.000 0.442 392 V N 0.265 119.380 119.914 -1.332 0.000 2.407 392 V HA -0.276 3.843 4.120 -0.002 0.000 0.248 392 V C 2.536 178.121 176.094 -0.848 0.000 1.055 392 V CA 2.328 64.019 62.300 -1.015 0.000 1.049 392 V CB -0.659 30.731 31.823 -0.721 0.000 0.662 392 V HN 0.827 nan 8.190 nan 0.000 0.455 393 E N 0.209 119.958 120.200 -0.751 0.000 2.110 393 E HA -0.256 4.093 4.350 -0.002 0.000 0.193 393 E C 2.206 178.630 176.600 -0.295 0.000 0.988 393 E CA 1.350 57.507 56.400 -0.406 0.000 0.804 393 E CB -0.040 29.648 29.700 -0.020 0.000 0.745 393 E HN 0.586 nan 8.360 nan 0.000 0.458 394 K N -0.303 119.860 120.400 -0.394 0.000 2.062 394 K HA -0.116 4.203 4.320 -0.002 0.000 0.205 394 K C 1.882 178.409 176.600 -0.121 0.000 1.051 394 K CA 1.277 57.407 56.287 -0.263 0.000 0.941 394 K CB -0.133 32.180 32.500 -0.312 0.000 0.719 394 K HN 0.290 nan 8.250 nan 0.000 0.440 395 W N 1.185 122.349 121.300 -0.228 0.000 2.402 395 W HA -0.019 4.641 4.660 -0.001 0.000 0.286 395 W C 1.614 177.991 176.519 -0.236 0.000 1.221 395 W CA 0.492 57.699 57.345 -0.230 0.000 1.257 395 W CB -0.799 28.497 29.460 -0.273 0.000 1.120 395 W HN 0.034 nan 8.180 nan 0.000 0.551 396 L N 0.146 121.321 121.223 -0.079 0.000 2.362 396 L HA -0.142 4.198 4.340 -0.002 0.000 0.219 396 L C 2.121 178.957 176.870 -0.056 0.000 1.134 396 L CA 1.181 55.952 54.840 -0.115 0.000 0.807 396 L CB -0.449 41.523 42.059 -0.145 0.000 0.927 396 L HN -0.090 nan 8.230 nan 0.000 0.447 397 K N -0.891 119.486 120.400 -0.039 0.000 2.308 397 K HA -0.001 4.318 4.320 -0.002 0.000 0.197 397 K C 2.008 178.599 176.600 -0.015 0.000 1.049 397 K CA 0.368 56.642 56.287 -0.021 0.000 0.991 397 K CB 0.259 32.746 32.500 -0.021 0.000 0.836 397 K HN 0.312 nan 8.250 nan 0.000 0.500 398 Q N 0.402 120.201 119.800 -0.002 0.000 2.212 398 Q HA 0.038 4.377 4.340 -0.002 0.000 0.199 398 Q C 0.606 176.582 176.000 -0.040 0.000 0.950 398 Q CA 0.215 56.014 55.803 -0.005 0.000 0.863 398 Q CB 0.209 28.965 28.738 0.029 0.000 0.944 398 Q HN 0.024 nan 8.270 nan 0.000 0.465 399 V N 2.373 122.248 119.914 -0.064 0.000 2.694 399 V HA -0.085 4.034 4.120 -0.002 0.000 0.306 399 V C -0.347 175.693 176.094 -0.091 0.000 1.054 399 V CA 0.504 62.737 62.300 -0.112 0.000 1.161 399 V CB 0.873 32.585 31.823 -0.184 0.000 0.916 399 V HN 0.249 nan 8.190 nan 0.000 0.490 400 Q N 7.399 127.142 119.800 -0.095 0.000 2.394 400 Q HA 0.406 4.745 4.340 -0.002 0.000 0.259 400 Q C -2.442 173.514 176.000 -0.072 0.000 1.021 400 Q CA -2.104 53.658 55.803 -0.068 0.000 0.805 400 Q CB 1.436 30.142 28.738 -0.053 0.000 1.226 400 Q HN 0.562 nan 8.270 nan 0.000 0.476 401 P HA -0.001 nan 4.420 nan 0.000 0.262 401 P C 0.879 178.161 177.300 -0.029 0.000 1.182 401 P CA 1.137 64.213 63.100 -0.040 0.000 0.761 401 P CB 0.595 32.288 31.700 -0.010 0.000 0.795 402 G N 2.261 111.044 108.800 -0.027 0.000 2.284 402 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.247 402 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.247 402 G C 0.477 175.364 174.900 -0.021 0.000 1.012 402 G CA 0.020 45.110 45.100 -0.016 0.000 0.618 402 G HN 0.856 nan 8.290 nan 0.000 0.521 403 A N 0.442 123.241 122.820 -0.034 0.000 2.477 403 A HA 0.577 4.896 4.320 -0.002 0.000 0.246 403 A C 0.560 178.126 177.584 -0.030 0.000 1.078 403 A CA 0.851 52.868 52.037 -0.033 0.000 0.770 403 A CB 0.351 19.325 19.000 -0.044 0.000 1.011 403 A HN 0.884 nan 8.150 nan 0.000 0.494 404 E N 1.219 121.410 120.200 -0.015 0.000 2.608 404 E HA 0.056 4.405 4.350 -0.002 0.000 0.259 404 E C 1.214 177.811 176.600 -0.004 0.000 0.951 404 E CA 1.352 57.754 56.400 0.002 0.000 0.945 404 E CB 0.381 30.085 29.700 0.007 0.000 0.916 404 E HN 0.673 nan 8.360 nan 0.000 0.477 405 T N 1.556 116.125 114.554 0.025 0.000 3.010 405 T HA 0.109 4.458 4.350 -0.002 0.000 0.257 405 T C -0.097 174.663 174.700 0.100 0.000 1.020 405 T CA -0.242 61.873 62.100 0.026 0.000 0.938 405 T CB -0.131 68.740 68.868 0.005 0.000 1.049 405 T HN 0.396 nan 8.240 nan 0.000 0.522 406 Y N 1.457 121.742 120.300 -0.026 0.000 2.376 406 Y HA 0.636 5.185 4.550 -0.002 0.000 0.340 406 Y C -1.511 174.382 175.900 -0.011 0.000 0.965 406 Y CA -1.585 56.505 58.100 -0.017 0.000 1.078 406 Y CB 1.973 40.428 38.460 -0.009 0.000 1.193 406 Y HN -0.048 nan 8.280 nan 0.000 0.452 407 V N 6.277 125.705 119.914 -0.809 0.000 2.448 407 V HA 0.330 4.449 4.120 -0.002 0.000 0.295 407 V C -0.629 174.901 176.094 -0.939 0.000 1.025 407 V CA -1.150 60.782 62.300 -0.613 0.000 0.859 407 V CB 1.467 33.106 31.823 -0.307 0.000 0.988 407 V HN 0.637 nan 8.190 nan 0.000 0.431 408 K N 4.094 124.175 120.400 -0.531 0.000 2.349 408 K HA 0.485 4.804 4.320 -0.002 0.000 0.288 408 K C 0.057 176.614 176.600 -0.071 0.000 1.058 408 K CA 0.237 56.405 56.287 -0.200 0.000 0.953 408 K CB 0.639 33.182 32.500 0.072 0.000 0.997 408 K HN 0.920 nan 8.250 nan 0.000 0.477 409 S N 2.839 118.555 115.700 0.027 0.000 2.634 409 S HA 0.600 5.069 4.470 -0.002 0.000 0.296 409 S C -0.958 173.756 174.600 0.191 0.000 1.104 409 S CA -1.091 57.182 58.200 0.121 0.000 0.920 409 S CB 1.530 64.856 63.200 0.210 0.000 1.111 409 S HN 0.516 nan 8.310 nan 0.000 0.493 410 E N 0.778 121.041 120.200 0.106 0.000 2.221 410 E HA 0.451 4.800 4.350 -0.002 0.000 0.268 410 E C -0.477 175.949 176.600 -0.290 0.000 0.933 410 E CA -0.767 55.630 56.400 -0.006 0.000 0.809 410 E CB 1.660 31.338 29.700 -0.037 0.000 1.190 410 E HN 0.665 nan 8.360 nan 0.000 0.406 411 I N 4.146 124.512 120.570 -0.340 0.000 2.587 411 I HA 0.042 4.211 4.170 -0.002 0.000 0.284 411 I C -1.705 174.121 176.117 -0.486 0.000 1.134 411 I CA -1.229 59.661 61.300 -0.683 0.000 1.410 411 I CB 0.031 37.862 38.000 -0.281 0.000 1.392 411 I HN 0.089 nan 8.210 nan 0.000 0.545 412 P HA 0.089 nan 4.420 nan 0.000 0.277 412 P C -0.106 177.078 177.300 -0.193 0.000 1.240 412 P CA -0.270 62.652 63.100 -0.298 0.000 0.798 412 P CB 1.393 32.933 31.700 -0.268 0.000 0.979 413 D N 1.567 121.896 120.400 -0.118 0.000 2.117 413 D HA -0.014 4.625 4.640 -0.002 0.000 0.198 413 D C 0.096 176.360 176.300 -0.059 0.000 0.982 413 D CA 1.000 54.954 54.000 -0.077 0.000 0.828 413 D CB 0.033 40.801 40.800 -0.053 0.000 0.967 413 D HN 0.502 nan 8.370 nan 0.000 0.464 414 A N -0.841 121.946 122.820 -0.054 0.000 2.437 414 A HA 0.794 5.113 4.320 -0.002 0.000 0.293 414 A C -1.086 176.482 177.584 -0.027 0.000 1.038 414 A CA -0.017 52.002 52.037 -0.030 0.000 0.708 414 A CB 1.653 20.644 19.000 -0.014 0.000 1.251 414 A HN 0.392 nan 8.150 nan 0.000 0.409 415 A N 1.992 124.802 122.820 -0.016 0.000 2.540 415 A HA 0.814 5.133 4.320 -0.002 0.000 0.291 415 A C -1.288 176.294 177.584 -0.003 0.000 1.083 415 A CA -0.576 51.460 52.037 -0.002 0.000 0.650 415 A CB 0.879 19.876 19.000 -0.004 0.000 1.292 415 A HN 0.759 nan 8.150 nan 0.000 0.435 416 E N -0.853 119.351 120.200 0.006 0.000 2.343 416 E HA 0.649 4.998 4.350 -0.002 0.000 0.270 416 E C -0.378 176.205 176.600 -0.028 0.000 0.895 416 E CA -0.853 55.519 56.400 -0.047 0.000 0.767 416 E CB 2.635 32.385 29.700 0.083 0.000 1.248 416 E HN 1.194 nan 8.360 nan 0.000 0.440 417 G N 0.490 109.206 108.800 -0.139 0.000 2.742 417 G HA2 0.536 4.495 3.960 -0.002 0.000 0.296 417 G HA3 0.536 4.495 3.960 -0.002 0.000 0.296 417 G C -1.217 173.612 174.900 -0.118 0.000 1.436 417 G CA -0.398 44.669 45.100 -0.056 0.000 0.928 417 G HN 0.279 nan 8.290 nan 0.000 0.520 418 T N 0.153 114.703 114.554 -0.007 0.000 2.881 418 T HA 0.693 5.043 4.350 -0.002 0.000 0.290 418 T C 0.070 174.667 174.700 -0.171 0.000 1.000 418 T CA -0.364 61.678 62.100 -0.097 0.000 0.978 418 T CB 1.957 70.811 68.868 -0.023 0.000 0.997 418 T HN 0.968 nan 8.240 nan 0.000 0.443 419 G N 1.929 110.557 108.800 -0.287 0.000 2.417 419 G HA2 0.679 4.638 3.960 -0.002 0.000 0.320 419 G HA3 0.679 4.638 3.960 -0.002 0.000 0.320 419 G C -1.174 173.540 174.900 -0.310 0.000 1.204 419 G CA -0.494 44.499 45.100 -0.178 0.000 0.923 419 G HN 0.551 nan 8.290 nan 0.000 0.466 420 F N 1.022 120.983 119.950 0.017 0.000 2.469 420 F HA 0.793 5.319 4.527 -0.002 0.000 0.332 420 F C 0.703 176.490 175.800 -0.022 0.000 1.103 420 F CA -0.428 57.584 58.000 0.020 0.000 0.979 420 F CB 3.058 42.055 39.000 -0.005 0.000 1.137 420 F HN 0.575 nan 8.300 nan 0.000 0.463 421 T N 0.744 115.420 114.554 0.204 0.000 2.658 421 T HA 0.324 4.673 4.350 -0.002 0.000 0.306 421 T C -2.116 172.591 174.700 0.012 0.000 1.544 421 T CA -0.684 61.436 62.100 0.033 0.000 0.991 421 T CB 1.478 70.330 68.868 -0.027 0.000 1.774 421 T HN 0.502 nan 8.240 nan 0.000 0.479 422 E N 0.860 121.047 120.200 -0.021 0.000 2.244 422 E HA 0.609 4.958 4.350 -0.002 0.000 0.260 422 E C -0.596 176.093 176.600 0.148 0.000 0.884 422 E CA -0.578 55.799 56.400 -0.039 0.000 0.777 422 E CB 1.804 31.453 29.700 -0.085 0.000 1.197 422 E HN 0.813 nan 8.360 nan 0.000 0.416 423 A N 3.997 126.853 122.820 0.060 0.000 2.287 423 A HA 0.422 4.741 4.320 -0.002 0.000 0.273 423 A C -1.575 175.967 177.584 -0.069 0.000 1.091 423 A CA -1.106 50.987 52.037 0.093 0.000 0.817 423 A CB 0.143 19.114 19.000 -0.048 0.000 1.069 423 A HN 0.281 nan 8.150 nan 0.000 0.492 424 P HA -0.142 nan 4.420 nan 0.000 0.217 424 P C 1.029 178.242 177.300 -0.144 0.000 1.148 424 P CA 1.446 64.158 63.100 -0.646 0.000 0.828 424 P CB 0.106 31.432 31.700 -0.623 0.000 0.783 425 R N -1.842 118.612 120.500 -0.075 0.000 2.300 425 R HA 0.386 4.725 4.340 -0.002 0.000 0.199 425 R C 0.968 177.252 176.300 -0.027 0.000 0.920 425 R CA 0.413 56.498 56.100 -0.025 0.000 1.046 425 R CB 0.247 30.557 30.300 0.017 0.000 0.984 425 R HN 0.202 nan 8.270 nan 0.000 0.493 426 G N -0.527 108.233 108.800 -0.067 0.000 2.369 426 G HA2 0.228 4.187 3.960 -0.002 0.000 0.295 426 G HA3 0.228 4.187 3.960 -0.002 0.000 0.295 426 G C -1.419 173.340 174.900 -0.234 0.000 1.298 426 G CA -0.717 44.299 45.100 -0.141 0.000 0.940 426 G HN 0.163 nan 8.290 nan 0.000 0.536 427 A N -0.797 121.722 122.820 -0.501 0.000 2.584 427 A HA 0.474 4.793 4.320 -0.002 0.000 0.239 427 A C -0.004 177.295 177.584 -0.475 0.000 1.043 427 A CA 1.289 52.773 52.037 -0.923 0.000 0.756 427 A CB 0.288 18.111 19.000 -1.963 0.000 0.963 427 A HN 2.223 nan 8.150 nan 0.000 0.511 428 L N 3.826 124.920 121.223 -0.215 0.000 2.438 428 L HA 0.777 5.116 4.340 -0.002 0.000 0.270 428 L C -0.957 176.083 176.870 0.284 0.000 0.972 428 L CA -0.608 54.281 54.840 0.081 0.000 0.831 428 L CB 1.998 44.020 42.059 -0.063 0.000 1.273 428 L HN 0.823 nan 8.230 nan 0.000 0.405 429 L N 1.650 123.043 121.223 0.284 0.000 2.409 429 L HA 0.688 5.027 4.340 -0.002 0.000 0.262 429 L C -1.460 175.454 176.870 0.074 0.000 0.992 429 L CA -0.270 54.584 54.840 0.023 0.000 0.817 429 L CB 2.261 44.150 42.059 -0.284 0.000 1.350 429 L HN 0.655 nan 8.230 nan 0.000 0.411 430 H N 1.870 120.773 119.070 -0.278 0.000 2.609 430 H HA 0.363 4.918 4.556 -0.002 0.000 0.344 430 H C -1.873 173.232 175.328 -0.372 0.000 1.040 430 H CA -0.598 55.291 56.048 -0.264 0.000 1.216 430 H CB 2.243 31.910 29.762 -0.160 0.000 1.529 430 H HN 0.778 nan 8.280 nan 0.000 0.519 431 Y N 4.433 124.498 120.300 -0.391 0.000 2.335 431 Y HA 0.357 4.906 4.550 -0.001 0.000 0.338 431 Y C -1.639 173.973 175.900 -0.479 0.000 0.977 431 Y CA -1.041 56.884 58.100 -0.291 0.000 1.114 431 Y CB 0.823 39.272 38.460 -0.018 0.000 1.182 431 Y HN 0.481 nan 8.280 nan 0.000 0.463 432 L N 6.623 127.228 121.223 -1.030 0.000 2.346 432 L HA 0.635 4.974 4.340 -0.002 0.000 0.276 432 L C -1.625 174.807 176.870 -0.731 0.000 1.006 432 L CA -0.747 53.631 54.840 -0.771 0.000 0.817 432 L CB 1.738 43.559 42.059 -0.396 0.000 1.272 432 L HN 0.709 nan 8.230 nan 0.000 0.421 433 K N 5.068 125.245 120.400 -0.372 0.000 2.545 433 K HA 0.639 4.958 4.320 -0.002 0.000 0.252 433 K C -1.621 174.961 176.600 -0.029 0.000 0.948 433 K CA -0.398 55.781 56.287 -0.180 0.000 0.827 433 K CB 1.123 33.599 32.500 -0.041 0.000 1.128 433 K HN 0.706 nan 8.250 nan 0.000 0.429 434 I N 3.260 123.824 120.570 -0.011 0.000 2.460 434 I HA 0.430 4.599 4.170 -0.002 0.000 0.298 434 I C -0.518 175.603 176.117 0.006 0.000 0.989 434 I CA -0.692 60.615 61.300 0.013 0.000 1.173 434 I CB 1.819 39.822 38.000 0.005 0.000 1.338 434 I HN 0.490 nan 8.210 nan 0.000 0.456 435 K N 4.437 124.843 120.400 0.010 0.000 2.535 435 K HA 0.249 4.568 4.320 -0.002 0.000 0.251 435 K C -1.134 175.466 176.600 0.000 0.000 0.942 435 K CA -0.462 55.828 56.287 0.006 0.000 0.798 435 K CB 1.186 33.697 32.500 0.017 0.000 1.267 435 K HN 0.606 nan 8.250 nan 0.000 0.434 436 D N 4.031 124.426 120.400 -0.009 0.000 2.772 436 D HA -0.186 4.453 4.640 -0.002 0.000 0.233 436 D C -0.772 175.518 176.300 -0.017 0.000 1.143 436 D CA 1.518 55.511 54.000 -0.012 0.000 0.700 436 D CB -0.487 40.311 40.800 -0.003 0.000 1.076 436 D HN 0.885 nan 8.370 nan 0.000 0.430 437 K N -2.099 118.281 120.400 -0.033 0.000 3.209 437 K HA -0.260 4.059 4.320 -0.002 0.000 0.289 437 K C 0.250 176.843 176.600 -0.012 0.000 1.191 437 K CA 1.289 57.548 56.287 -0.046 0.000 0.851 437 K CB -0.770 31.699 32.500 -0.052 0.000 1.242 437 K HN 0.397 nan 8.250 nan 0.000 0.480 438 K N 0.054 120.459 120.400 0.007 0.000 2.444 438 K HA 0.506 4.825 4.320 -0.002 0.000 0.252 438 K C -0.097 176.533 176.600 0.050 0.000 0.993 438 K CA -1.003 55.302 56.287 0.031 0.000 0.847 438 K CB 1.577 34.091 32.500 0.023 0.000 1.340 438 K HN -0.034 nan 8.250 nan 0.000 0.446 439 I N 2.248 122.859 120.570 0.069 0.000 2.505 439 I HA -0.062 4.108 4.170 -0.002 0.000 0.287 439 I C 1.456 177.621 176.117 0.080 0.000 1.104 439 I CA 0.550 61.908 61.300 0.097 0.000 1.387 439 I CB 0.527 38.602 38.000 0.126 0.000 1.404 439 I HN 0.783 nan 8.210 nan 0.000 0.528 440 E N 6.170 126.415 120.200 0.076 0.000 2.099 440 E HA 0.023 4.372 4.350 -0.002 0.000 0.191 440 E C 0.396 177.055 176.600 0.097 0.000 0.962 440 E CA 0.365 56.807 56.400 0.071 0.000 0.826 440 E CB 0.523 30.258 29.700 0.058 0.000 0.788 440 E HN 0.749 nan 8.360 nan 0.000 0.461 441 N N -1.258 117.511 118.700 0.115 0.000 2.331 441 N HA 0.175 4.914 4.740 -0.002 0.000 0.280 441 N C -2.197 173.420 175.510 0.179 0.000 1.155 441 N CA -0.519 52.627 53.050 0.159 0.000 0.822 441 N CB 1.712 40.311 38.487 0.186 0.000 1.619 441 N HN -0.002 nan 8.380 nan 0.000 0.476 442 Y N 1.885 122.235 120.300 0.083 0.000 2.332 442 Y HA 0.287 4.836 4.550 -0.002 0.000 0.325 442 Y C -1.244 174.705 175.900 0.081 0.000 1.054 442 Y CA -0.550 57.578 58.100 0.048 0.000 1.119 442 Y CB 1.334 39.799 38.460 0.009 0.000 1.168 442 Y HN 0.397 nan 8.280 nan 0.000 0.439 443 Q N 6.506 126.371 119.800 0.108 0.000 2.333 443 Q HA 0.524 4.863 4.340 -0.002 0.000 0.267 443 Q C -1.185 174.806 176.000 -0.016 0.000 1.012 443 Q CA -0.636 55.247 55.803 0.133 0.000 0.824 443 Q CB 2.912 31.764 28.738 0.190 0.000 1.290 443 Q HN 0.749 nan 8.270 nan 0.000 0.449 444 I N 1.793 122.331 120.570 -0.053 0.000 2.362 444 I HA 0.350 4.519 4.170 -0.002 0.000 0.289 444 I C -0.354 175.711 176.117 -0.086 0.000 0.994 444 I CA -0.905 60.255 61.300 -0.235 0.000 1.158 444 I CB 1.836 39.458 38.000 -0.630 0.000 1.315 444 I HN 0.126 nan 8.210 nan 0.000 0.451 445 V N 5.277 125.200 119.914 0.014 0.000 2.266 445 V HA 0.263 4.382 4.120 -0.002 0.000 0.271 445 V C 0.052 176.275 176.094 0.215 0.000 1.032 445 V CA -0.427 61.943 62.300 0.116 0.000 0.806 445 V CB 1.044 32.949 31.823 0.137 0.000 1.052 445 V HN 0.827 nan 8.190 nan 0.000 0.449 446 S N 3.670 119.492 115.700 0.202 0.000 2.474 446 S HA 0.763 5.232 4.470 -0.002 0.000 0.321 446 S C 0.895 175.641 174.600 0.243 0.000 1.080 446 S CA 0.205 58.537 58.200 0.220 0.000 1.106 446 S CB 1.699 65.045 63.200 0.245 0.000 0.984 446 S HN 1.598 nan 8.310 nan 0.000 0.464 447 A N 4.455 127.395 122.820 0.200 0.000 4.905 447 A HA -0.355 3.965 4.320 -0.002 0.000 0.366 447 A C 2.071 179.795 177.584 0.233 0.000 1.613 447 A CA 2.840 54.973 52.037 0.160 0.000 0.721 447 A CB -2.720 16.325 19.000 0.074 0.000 1.500 447 A HN 1.228 nan 8.150 nan 0.000 0.431 448 T N 0.209 114.876 114.554 0.188 0.000 2.897 448 T HA -0.074 4.276 4.350 -0.002 0.000 0.271 448 T C 1.739 176.548 174.700 0.181 0.000 1.084 448 T CA 1.581 63.788 62.100 0.178 0.000 1.123 448 T CB -0.408 68.552 68.868 0.152 0.000 0.865 448 T HN 0.761 nan 8.240 nan 0.000 0.496 449 L N -0.183 121.155 121.223 0.191 0.000 2.043 449 L HA -0.065 4.274 4.340 -0.002 0.000 0.212 449 L C 1.910 178.813 176.870 0.055 0.000 1.075 449 L CA 1.722 56.626 54.840 0.106 0.000 0.752 449 L CB -0.698 41.410 42.059 0.082 0.000 0.891 449 L HN 0.352 nan 8.230 nan 0.000 0.432 450 W N -0.315 121.031 121.300 0.077 0.000 2.402 450 W HA -0.114 4.545 4.660 -0.002 0.000 0.286 450 W C 2.400 178.959 176.519 0.067 0.000 1.221 450 W CA 1.031 58.417 57.345 0.068 0.000 1.257 450 W CB -0.314 29.166 29.460 0.034 0.000 1.120 450 W HN 0.246 nan 8.180 nan 0.000 0.551 451 N N -0.376 118.493 118.700 0.282 0.000 2.349 451 N HA 0.031 4.770 4.740 -0.002 0.000 0.180 451 N C 1.320 176.832 175.510 0.004 0.000 1.024 451 N CA 1.431 54.564 53.050 0.139 0.000 0.869 451 N CB -0.846 37.726 38.487 0.141 0.000 1.022 451 N HN -0.028 nan 8.380 nan 0.000 0.433 452 A N 1.135 123.976 122.820 0.034 0.000 2.532 452 A HA 0.136 4.455 4.320 -0.002 0.000 0.273 452 A C 0.092 177.699 177.584 0.038 0.000 1.342 452 A CA -0.551 51.496 52.037 0.017 0.000 0.929 452 A CB -1.163 17.863 19.000 0.044 0.000 1.051 452 A HN 0.478 nan 8.150 nan 0.000 0.521 453 N N 0.682 119.405 118.700 0.037 0.000 2.483 453 N HA 0.481 5.220 4.740 -0.002 0.000 0.269 453 N C -2.654 172.854 175.510 -0.003 0.000 1.209 453 N CA -1.464 51.589 53.050 0.006 0.000 0.969 453 N CB 0.732 39.211 38.487 -0.013 0.000 1.173 453 N HN 0.082 nan 8.380 nan 0.000 0.475 454 P HA 0.213 nan 4.420 nan 0.000 0.293 454 P C -0.655 176.602 177.300 -0.072 0.000 1.304 454 P CA -0.568 62.435 63.100 -0.162 0.000 0.767 454 P CB 0.763 32.058 31.700 -0.674 0.000 1.247 455 R N 0.320 120.780 120.500 -0.066 0.000 2.698 455 R HA 0.088 4.427 4.340 -0.002 0.000 0.266 455 R C 0.653 176.964 176.300 0.019 0.000 1.026 455 R CA 0.381 56.433 56.100 -0.079 0.000 1.102 455 R CB -0.270 29.838 30.300 -0.320 0.000 0.978 455 R HN 0.563 nan 8.270 nan 0.000 0.436 456 D N 0.456 120.857 120.400 0.001 0.000 2.478 456 D HA 0.044 4.683 4.640 -0.002 0.000 0.269 456 D C 0.042 176.351 176.300 0.014 0.000 1.232 456 D CA -0.550 53.419 54.000 -0.053 0.000 1.059 456 D CB 0.367 40.976 40.800 -0.319 0.000 1.104 456 D HN 0.307 nan 8.370 nan 0.000 0.566 457 D N -0.785 119.534 120.400 -0.135 0.000 2.221 457 D HA -0.117 4.522 4.640 -0.002 0.000 0.204 457 D C 1.610 177.885 176.300 -0.042 0.000 0.982 457 D CA 1.406 55.377 54.000 -0.047 0.000 0.857 457 D CB -0.311 40.497 40.800 0.014 0.000 0.934 457 D HN 0.445 nan 8.370 nan 0.000 0.475 458 M N -1.341 118.170 119.600 -0.147 0.000 2.595 458 M HA 0.234 4.714 4.480 -0.002 0.000 0.248 458 M C 1.237 177.530 176.300 -0.011 0.000 1.119 458 M CA 0.687 55.940 55.300 -0.078 0.000 1.079 458 M CB 0.532 33.054 32.600 -0.130 0.000 1.472 458 M HN 0.083 nan 8.290 nan 0.000 0.501 459 G N 0.897 109.707 108.800 0.018 0.000 2.141 459 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.231 459 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.231 459 G C -0.243 174.680 174.900 0.038 0.000 0.984 459 G CA -0.411 44.711 45.100 0.037 0.000 0.660 459 G HN 0.520 nan 8.290 nan 0.000 0.525 460 Q N 0.416 120.238 119.800 0.036 0.000 2.286 460 Q HA 0.507 4.846 4.340 -0.002 0.000 0.257 460 Q C 0.752 176.864 176.000 0.186 0.000 0.941 460 Q CA -0.412 55.480 55.803 0.149 0.000 0.912 460 Q CB 1.129 29.878 28.738 0.018 0.000 1.192 460 Q HN 0.404 nan 8.270 nan 0.000 0.410 461 R N 0.768 121.481 120.500 0.355 0.000 2.694 461 R HA 0.174 4.513 4.340 -0.002 0.000 0.268 461 R C 0.571 177.127 176.300 0.426 0.000 1.061 461 R CA -0.014 56.267 56.100 0.302 0.000 1.133 461 R CB 0.379 30.805 30.300 0.210 0.000 1.020 461 R HN 0.753 nan 8.270 nan 0.000 0.475 462 G N 2.271 111.227 108.800 0.260 0.000 2.606 462 G HA2 0.086 4.045 3.960 -0.002 0.000 0.252 462 G HA3 0.086 4.045 3.960 -0.002 0.000 0.252 462 G C -1.784 173.338 174.900 0.369 0.000 1.206 462 G CA -1.207 44.036 45.100 0.238 0.000 0.861 462 G HN 0.390 nan 8.290 nan 0.000 0.561 463 P HA -0.141 nan 4.420 nan 0.000 0.216 463 P C 1.892 179.257 177.300 0.108 0.000 1.153 463 P CA 0.988 64.339 63.100 0.419 0.000 0.858 463 P CB 0.150 32.070 31.700 0.367 0.000 0.789 464 I N -0.691 119.785 120.570 -0.156 0.000 2.286 464 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 464 I C 2.222 178.287 176.117 -0.086 0.000 1.104 464 I CA 1.417 62.517 61.300 -0.333 0.000 1.397 464 I CB -0.652 37.081 38.000 -0.446 0.000 1.072 464 I HN -0.003 nan 8.210 nan 0.000 0.417 465 E N 0.550 120.744 120.200 -0.010 0.000 2.077 465 E HA -0.284 4.066 4.350 -0.002 0.000 0.193 465 E C 1.984 178.571 176.600 -0.022 0.000 0.989 465 E CA 1.288 57.694 56.400 0.009 0.000 0.800 465 E CB -0.073 29.659 29.700 0.053 0.000 0.746 465 E HN 0.347 nan 8.360 nan 0.000 0.452 466 E N 0.882 121.064 120.200 -0.030 0.000 2.072 466 E HA -0.100 4.249 4.350 -0.002 0.000 0.191 466 E C 1.854 178.352 176.600 -0.169 0.000 0.985 466 E CA 1.214 57.483 56.400 -0.219 0.000 0.801 466 E CB -0.158 29.185 29.700 -0.595 0.000 0.750 466 E HN 0.235 nan 8.360 nan 0.000 0.452 467 A N 0.101 122.898 122.820 -0.038 0.000 2.067 467 A HA -0.070 4.249 4.320 -0.002 0.000 0.219 467 A C 2.136 179.742 177.584 0.036 0.000 1.158 467 A CA 0.834 52.901 52.037 0.050 0.000 0.661 467 A CB -0.508 18.641 19.000 0.248 0.000 0.801 467 A HN 0.328 nan 8.150 nan 0.000 0.452 468 L N 0.155 121.384 121.223 0.010 0.000 2.156 468 L HA -0.026 4.313 4.340 -0.002 0.000 0.208 468 L C 0.118 176.980 176.870 -0.014 0.000 1.095 468 L CA -0.035 54.811 54.840 0.010 0.000 0.770 468 L CB -0.296 41.765 42.059 0.002 0.000 0.914 468 L HN 0.235 nan 8.230 nan 0.000 0.439 469 I N 1.144 121.687 120.570 -0.045 0.000 2.742 469 I HA 0.009 4.178 4.170 -0.002 0.000 0.287 469 I C 1.433 177.524 176.117 -0.044 0.000 1.186 469 I CA 1.168 62.433 61.300 -0.058 0.000 1.417 469 I CB -0.566 37.374 38.000 -0.099 0.000 1.377 469 I HN 0.390 nan 8.210 nan 0.000 0.556 470 G N 4.871 113.654 108.800 -0.029 0.000 2.213 470 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.226 470 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.226 470 G C 0.233 175.134 174.900 0.001 0.000 0.992 470 G CA -0.155 44.935 45.100 -0.016 0.000 0.632 470 G HN 0.468 nan 8.290 nan 0.000 0.511 471 V N 3.185 123.102 119.914 0.006 0.000 2.529 471 V HA 0.334 4.454 4.120 -0.002 0.000 0.292 471 V C -1.465 174.635 176.094 0.011 0.000 1.028 471 V CA -0.641 61.670 62.300 0.018 0.000 1.074 471 V CB 1.027 32.865 31.823 0.026 0.000 0.958 471 V HN 0.188 nan 8.190 nan 0.000 0.481 472 P HA 0.161 nan 4.420 nan 0.000 0.271 472 P C -0.592 176.708 177.300 -0.001 0.000 1.220 472 P CA 0.111 63.218 63.100 0.012 0.000 0.768 472 P CB 0.543 32.258 31.700 0.025 0.000 0.848 473 V N 6.512 126.419 119.914 -0.011 0.000 2.384 473 V HA 0.153 4.272 4.120 -0.002 0.000 0.257 473 V C -1.312 174.766 176.094 -0.026 0.000 0.969 473 V CA -0.957 61.326 62.300 -0.028 0.000 0.910 473 V CB 1.272 33.075 31.823 -0.033 0.000 1.150 473 V HN 0.550 nan 8.190 nan 0.000 0.481 474 P HA -0.007 nan 4.420 nan 0.000 0.226 474 P C 0.153 177.438 177.300 -0.025 0.000 1.153 474 P CA 0.988 64.078 63.100 -0.017 0.000 0.777 474 P CB 0.694 32.389 31.700 -0.008 0.000 0.794 475 D N 0.157 120.531 120.400 -0.043 0.000 2.389 475 D HA 0.129 4.768 4.640 -0.002 0.000 0.256 475 D C 1.320 177.578 176.300 -0.069 0.000 1.239 475 D CA -0.586 53.383 54.000 -0.051 0.000 0.925 475 D CB 0.578 41.341 40.800 -0.062 0.000 1.145 475 D HN -0.286 nan 8.370 nan 0.000 0.542 476 I N 2.158 122.701 120.570 -0.044 0.000 2.335 476 I HA -0.218 3.951 4.170 -0.002 0.000 0.251 476 I C 1.902 177.995 176.117 -0.040 0.000 1.129 476 I CA 0.922 62.198 61.300 -0.040 0.000 1.402 476 I CB -0.446 37.543 38.000 -0.018 0.000 1.069 476 I HN 0.268 nan 8.210 nan 0.000 0.424 477 K N 1.012 121.394 120.400 -0.031 0.000 2.296 477 K HA -0.031 4.288 4.320 -0.002 0.000 0.200 477 K C 0.268 176.848 176.600 -0.035 0.000 1.048 477 K CA 0.517 56.807 56.287 0.004 0.000 0.966 477 K CB -0.433 32.083 32.500 0.027 0.000 0.754 477 K HN 0.398 nan 8.250 nan 0.000 0.466 478 N N 1.128 119.712 118.700 -0.193 0.000 2.813 478 N HA 0.092 4.831 4.740 -0.002 0.000 0.282 478 N C -2.605 172.557 175.510 -0.581 0.000 1.748 478 N CA -0.957 51.766 53.050 -0.544 0.000 0.860 478 N CB 1.269 39.585 38.487 -0.284 0.000 1.204 478 N HN -0.057 nan 8.380 nan 0.000 0.490 479 P HA -0.020 nan 4.420 nan 0.000 0.232 479 P C 1.266 178.392 177.300 -0.290 0.000 1.738 479 P CA -0.077 62.849 63.100 -0.291 0.000 0.948 479 P CB 0.041 31.654 31.700 -0.144 0.000 1.943 480 V N -0.852 118.855 119.914 -0.344 0.000 2.324 480 V HA -0.276 3.843 4.120 -0.002 0.000 0.250 480 V C 1.858 177.897 176.094 -0.092 0.000 1.060 480 V CA 1.818 63.996 62.300 -0.203 0.000 1.042 480 V CB -1.552 30.170 31.823 -0.168 0.000 0.650 480 V HN 0.137 nan 8.190 nan 0.000 0.450 481 N N 0.722 119.387 118.700 -0.059 0.000 2.453 481 N HA -0.039 4.700 4.740 -0.002 0.000 0.183 481 N C 1.742 177.261 175.510 0.015 0.000 1.041 481 N CA 1.516 54.562 53.050 -0.006 0.000 0.900 481 N CB -0.307 38.191 38.487 0.019 0.000 0.961 481 N HN 0.550 nan 8.380 nan 0.000 0.443 482 V N 0.697 120.613 119.914 0.003 0.000 2.270 482 V HA -0.116 4.003 4.120 -0.002 0.000 0.245 482 V C 2.484 178.610 176.094 0.052 0.000 1.043 482 V CA 2.086 64.403 62.300 0.027 0.000 1.014 482 V CB -1.160 30.674 31.823 0.018 0.000 0.645 482 V HN 0.308 nan 8.190 nan 0.000 0.447 483 G N -0.575 108.256 108.800 0.051 0.000 2.408 483 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 483 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 483 G C 1.761 176.704 174.900 0.073 0.000 1.150 483 G CA 0.527 45.669 45.100 0.070 0.000 0.776 483 G HN 0.401 nan 8.290 nan 0.000 0.542 484 R N -0.504 120.020 120.500 0.040 0.000 2.081 484 R HA 0.048 4.387 4.340 -0.002 0.000 0.235 484 R C 2.439 178.832 176.300 0.154 0.000 1.131 484 R CA 0.961 57.106 56.100 0.074 0.000 0.960 484 R CB -0.460 29.856 30.300 0.027 0.000 0.856 484 R HN 0.303 nan 8.270 nan 0.000 0.436 485 L N 0.994 122.293 121.223 0.128 0.000 2.027 485 L HA -0.130 4.209 4.340 -0.002 0.000 0.206 485 L C 2.068 179.081 176.870 0.239 0.000 1.074 485 L CA 1.744 56.680 54.840 0.160 0.000 0.745 485 L CB -0.621 41.520 42.059 0.137 0.000 0.898 485 L HN 0.038 nan 8.230 nan 0.000 0.433 486 V N 0.913 120.939 119.914 0.187 0.000 2.332 486 V HA -0.278 3.841 4.120 -0.002 0.000 0.248 486 V C 2.763 179.004 176.094 0.245 0.000 1.055 486 V CA 1.986 64.398 62.300 0.187 0.000 1.038 486 V CB -0.678 31.214 31.823 0.114 0.000 0.651 486 V HN 0.487 nan 8.190 nan 0.000 0.450 487 R N 0.692 121.332 120.500 0.234 0.000 2.235 487 R HA -0.075 4.264 4.340 -0.002 0.000 0.213 487 R C 2.443 178.965 176.300 0.369 0.000 1.059 487 R CA 1.287 57.577 56.100 0.316 0.000 0.997 487 R CB -0.446 30.017 30.300 0.272 0.000 0.884 487 R HN 0.709 nan 8.270 nan 0.000 0.462 488 S N -0.250 115.562 115.700 0.187 0.000 2.447 488 S HA -0.129 4.340 4.470 -0.002 0.000 0.233 488 S C 1.509 175.983 174.600 -0.209 0.000 1.006 488 S CA 0.678 58.761 58.200 -0.195 0.000 0.957 488 S CB -0.271 62.703 63.200 -0.376 0.000 0.773 488 S HN 0.364 nan 8.310 nan 0.000 0.507 489 Y N 1.622 121.881 120.300 -0.068 0.000 2.544 489 Y HA 0.175 4.724 4.550 -0.002 0.000 0.286 489 Y C 0.794 176.617 175.900 -0.130 0.000 1.141 489 Y CA 0.288 58.343 58.100 -0.076 0.000 1.299 489 Y CB -0.097 38.364 38.460 0.001 0.000 1.030 489 Y HN 0.260 nan 8.280 nan 0.000 0.543 490 D N 0.050 120.420 120.400 -0.050 0.000 2.697 490 D HA -0.145 4.494 4.640 -0.002 0.000 0.238 490 D C -2.628 173.684 176.300 0.020 0.000 1.152 490 D CA -0.138 53.713 54.000 -0.248 0.000 0.666 490 D CB -0.263 40.099 40.800 -0.730 0.000 1.037 490 D HN 0.152 nan 8.370 nan 0.000 0.423 494 G N -0.187 108.708 108.800 0.158 0.000 2.418 494 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.217 494 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.217 494 G C 1.548 176.534 174.900 0.142 0.000 1.158 494 G CA 1.331 46.517 45.100 0.144 0.000 0.771 494 G HN 0.377 nan 8.290 nan 0.000 0.545 495 C N 0.688 120.095 119.300 0.179 0.000 2.476 495 C HA 0.273 4.732 4.460 -0.002 0.000 0.278 495 C C 3.538 178.744 174.990 0.359 0.000 1.274 495 C CA 0.736 59.912 59.018 0.264 0.000 1.713 495 C CB -0.832 27.085 27.740 0.295 0.000 2.039 495 C HN 0.563 nan 8.230 nan 0.000 0.484 496 A N 0.150 123.122 122.820 0.254 0.000 1.940 496 A HA -0.115 4.204 4.320 -0.002 0.000 0.219 496 A C 2.171 179.832 177.584 0.128 0.000 1.176 496 A CA 2.505 54.671 52.037 0.215 0.000 0.631 496 A CB -0.503 18.596 19.000 0.166 0.000 0.814 496 A HN 0.410 nan 8.150 nan 0.000 0.446 497 V N -0.098 119.872 119.914 0.094 0.000 2.581 497 V HA 0.066 4.185 4.120 -0.002 0.000 0.240 497 V C 0.980 176.838 176.094 -0.394 0.000 1.054 497 V CA 0.728 63.021 62.300 -0.012 0.000 1.076 497 V CB -1.033 30.936 31.823 0.244 0.000 0.748 497 V HN 0.881 nan 8.190 nan 0.000 0.474 498 H N 0.000 119.156 119.070 0.144 0.000 2.539 498 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 498 H CA 0.000 56.089 56.048 0.069 0.000 1.023 498 H CB 0.000 29.708 29.762 -0.089 0.000 1.292 498 H HN 0.000 nan 8.280 nan 0.000 0.496