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 3jur_1_A DATA FIRST_RESID 5 DATA SEQUENCE ELAKKIEEEI LNHVREPQIP DREVNLLDFG ARGDGRTDCS ESFKRAIEEL DATA SEQUENCE SKQGGGRLIV PEGVFLTGPI HLKSNIELHV KGTIKFIPDP ERYLPVVLTR DATA SEQUENCE FEGIELYNYS PLVYALDCEN VAITGSGVLD GSADNEHWWP WKGKKDFGWK DATA SEQUENCE EGLPNQQEDV KKLKEMAERG TPVEERVFGK GHYLRPSFVQ FYRCRNVLVE DATA SEQUENCE GVKIINSPMW CIHPVLSENV IIRNIEISST GPNNDGIDPE SCKYMLIEKC DATA SEQUENCE RFDTGDDSVV IKSGRDADGR RIGVPSEYIL VRDNLVISQA SHGGLVIGSE DATA SEQUENCE MSGGVRNVVA RNNVYMNVER ALRLKTNSRR GGYMENIFFI DNVAVNVSEE DATA SEQUENCE VIRINLRYDN EEGEYLPVVR SVFVKNLKAT GGKYAVRIEG LENDYVKDIL DATA SEQUENCE ISDTIIEGAK ISVLLEFGQL GMENVIMNGS RFEKLYIEGK ALLK 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 5 E HA 0.000 nan 4.350 nan 0.000 0.291 5 E C 0.000 176.517 176.600 -0.138 0.000 1.382 5 E CA 0.000 56.347 56.400 -0.088 0.000 0.976 5 E CB 0.000 29.660 29.700 -0.067 0.000 0.812 6 L N 1.367 122.482 121.223 -0.180 0.000 2.093 6 L HA 0.008 4.348 4.340 0.000 0.000 0.208 6 L C 2.179 178.749 176.870 -0.501 0.000 1.085 6 L CA 2.570 57.265 54.840 -0.241 0.000 0.755 6 L CB -0.399 41.582 42.059 -0.130 0.000 0.904 6 L HN 0.417 nan 8.230 nan 0.000 0.435 7 A N -0.996 121.360 122.820 -0.773 0.000 1.908 7 A HA -0.221 4.099 4.320 0.000 0.000 0.218 7 A C 2.424 179.795 177.584 -0.356 0.000 1.181 7 A CA 1.744 53.277 52.037 -0.840 0.000 0.627 7 A CB -0.513 18.111 19.000 -0.627 0.000 0.818 7 A HN 0.364 nan 8.150 nan 0.000 0.445 8 K N -0.244 120.018 120.400 -0.229 0.000 2.025 8 K HA -0.101 4.219 4.320 0.000 0.000 0.207 8 K C 2.057 178.603 176.600 -0.089 0.000 1.049 8 K CA 1.632 57.846 56.287 -0.123 0.000 0.933 8 K CB -0.226 32.220 32.500 -0.090 0.000 0.714 8 K HN 0.434 nan 8.250 nan 0.000 0.438 9 K N 0.543 120.887 120.400 -0.093 0.000 2.103 9 K HA -0.076 4.244 4.320 0.000 0.000 0.207 9 K C 2.106 178.710 176.600 0.007 0.000 1.048 9 K CA 1.193 57.457 56.287 -0.039 0.000 0.930 9 K CB -0.050 32.431 32.500 -0.031 0.000 0.716 9 K HN 0.103 nan 8.250 nan 0.000 0.444 10 I N 0.268 120.826 120.570 -0.019 0.000 2.286 10 I HA -0.236 3.934 4.170 0.000 0.000 0.245 10 I C 2.451 178.637 176.117 0.116 0.000 1.104 10 I CA 1.110 62.473 61.300 0.105 0.000 1.397 10 I CB -0.163 37.855 38.000 0.029 0.000 1.072 10 I HN 0.258 nan 8.210 nan 0.000 0.417 11 E N 1.357 121.571 120.200 0.023 0.000 2.085 11 E HA -0.274 4.076 4.350 0.000 0.000 0.194 11 E C 1.990 178.611 176.600 0.035 0.000 0.994 11 E CA 1.588 58.009 56.400 0.035 0.000 0.801 11 E CB 0.027 29.723 29.700 -0.007 0.000 0.743 11 E HN 0.468 nan 8.360 nan 0.000 0.453 12 E N 0.012 120.218 120.200 0.011 0.000 2.077 12 E HA -0.240 4.110 4.350 0.000 0.000 0.193 12 E C 2.056 178.656 176.600 0.000 0.000 0.989 12 E CA 1.255 57.653 56.400 -0.004 0.000 0.800 12 E CB -0.058 29.631 29.700 -0.018 0.000 0.746 12 E HN 0.246 nan 8.360 nan 0.000 0.452 13 E N 1.259 121.478 120.200 0.032 0.000 2.051 13 E HA -0.183 4.167 4.350 0.000 0.000 0.192 13 E C 1.847 178.487 176.600 0.066 0.000 0.991 13 E CA 1.156 57.573 56.400 0.028 0.000 0.799 13 E CB -0.207 29.498 29.700 0.009 0.000 0.748 13 E HN 0.239 nan 8.360 nan 0.000 0.449 14 I N 0.198 120.851 120.570 0.138 0.000 2.226 14 I HA -0.263 3.907 4.170 0.000 0.000 0.245 14 I C 2.227 178.389 176.117 0.075 0.000 1.100 14 I CA 0.991 62.415 61.300 0.207 0.000 1.374 14 I CB -0.236 37.907 38.000 0.240 0.000 1.057 14 I HN 0.165 nan 8.210 nan 0.000 0.413 15 L N 0.435 121.673 121.223 0.024 0.000 2.376 15 L HA -0.126 4.214 4.340 0.000 0.000 0.219 15 L C 1.938 178.752 176.870 -0.093 0.000 1.133 15 L CA 0.649 55.475 54.840 -0.023 0.000 0.816 15 L CB -0.602 41.446 42.059 -0.019 0.000 0.933 15 L HN 0.318 nan 8.230 nan 0.000 0.449 16 N N -0.629 117.982 118.700 -0.148 0.000 2.409 16 N HA -0.111 4.629 4.740 0.000 0.000 0.179 16 N C 1.285 176.492 175.510 -0.504 0.000 1.032 16 N CA 1.075 53.941 53.050 -0.305 0.000 0.898 16 N CB 0.020 38.294 38.487 -0.356 0.000 0.971 16 N HN 0.481 nan 8.380 nan 0.000 0.441 17 H N -1.578 117.278 119.070 -0.357 0.000 2.827 17 H HA 0.314 4.870 4.556 -0.000 0.000 0.269 17 H C -0.208 174.939 175.328 -0.301 0.000 1.031 17 H CA -0.140 55.601 56.048 -0.512 0.000 1.202 17 H CB 1.070 30.045 29.762 -1.312 0.000 1.511 17 H HN -0.171 nan 8.280 nan 0.000 0.517 18 V N 3.329 123.194 119.914 -0.082 0.000 2.407 18 V HA 0.395 4.515 4.120 0.000 0.000 0.278 18 V C -0.142 175.924 176.094 -0.046 0.000 1.037 18 V CA -0.288 61.998 62.300 -0.024 0.000 0.900 18 V CB 0.953 32.789 31.823 0.023 0.000 0.983 18 V HN 0.443 nan 8.190 nan 0.000 0.459 19 R N 2.698 123.175 120.500 -0.038 0.000 2.663 19 R HA 0.605 4.945 4.340 0.000 0.000 0.267 19 R C -1.296 174.984 176.300 -0.034 0.000 1.038 19 R CA -1.099 54.977 56.100 -0.040 0.000 0.886 19 R CB 1.417 31.685 30.300 -0.053 0.000 1.249 19 R HN 0.404 nan 8.270 nan 0.000 0.463 20 E N 2.617 122.799 120.200 -0.030 0.000 2.437 20 E HA 0.129 4.479 4.350 0.000 0.000 0.263 20 E C -2.021 174.562 176.600 -0.028 0.000 1.030 20 E CA -0.782 55.602 56.400 -0.027 0.000 0.934 20 E CB 0.255 29.943 29.700 -0.020 0.000 0.943 20 E HN 0.344 nan 8.360 nan 0.000 0.444 21 P HA 0.029 nan 4.420 nan 0.000 0.275 21 P C -0.759 176.532 177.300 -0.015 0.000 1.227 21 P CA -0.383 62.701 63.100 -0.025 0.000 0.781 21 P CB 0.678 32.361 31.700 -0.030 0.000 0.906 22 Q N 2.074 121.866 119.800 -0.013 0.000 2.297 22 Q HA 0.269 4.609 4.340 0.000 0.000 0.267 22 Q C -0.060 175.939 176.000 -0.002 0.000 1.006 22 Q CA 0.256 56.054 55.803 -0.008 0.000 0.896 22 Q CB 0.575 29.307 28.738 -0.009 0.000 1.186 22 Q HN 0.402 nan 8.270 nan 0.000 0.392 23 I N 4.891 125.461 120.570 0.000 0.000 2.466 23 I HA 0.307 4.477 4.170 0.000 0.000 0.289 23 I C -2.098 174.021 176.117 0.004 0.000 1.026 23 I CA -2.487 58.816 61.300 0.006 0.000 1.078 23 I CB 1.247 39.253 38.000 0.011 0.000 1.249 23 I HN 0.265 nan 8.210 nan 0.000 0.429 24 P HA -0.035 nan 4.420 nan 0.000 0.264 24 P C -0.142 177.160 177.300 0.003 0.000 1.179 24 P CA 0.078 63.182 63.100 0.006 0.000 0.763 24 P CB 0.521 32.227 31.700 0.010 0.000 0.806 25 D N 2.579 122.979 120.400 -0.000 0.000 2.671 25 D HA 0.091 4.731 4.640 0.000 0.000 0.228 25 D C -0.013 176.287 176.300 -0.000 0.000 1.102 25 D CA 0.139 54.136 54.000 -0.004 0.000 1.044 25 D CB -0.543 40.254 40.800 -0.005 0.000 1.113 25 D HN 0.158 nan 8.370 nan 0.000 0.480 26 R N 1.501 122.003 120.500 0.002 0.000 2.604 26 R HA 0.366 4.706 4.340 0.000 0.000 0.270 26 R C -1.382 174.925 176.300 0.011 0.000 1.052 26 R CA -0.720 55.386 56.100 0.010 0.000 0.902 26 R CB 1.365 31.675 30.300 0.016 0.000 1.233 26 R HN 0.322 nan 8.270 nan 0.000 0.455 27 E N 2.112 122.322 120.200 0.017 0.000 2.429 27 E HA 0.625 4.975 4.350 0.000 0.000 0.276 27 E C -1.705 174.923 176.600 0.048 0.000 0.953 27 E CA -0.989 55.424 56.400 0.022 0.000 0.787 27 E CB 2.642 32.342 29.700 0.001 0.000 1.307 27 E HN 0.191 nan 8.360 nan 0.000 0.458 28 V N 1.279 121.230 119.914 0.061 0.000 3.012 28 V HA 0.391 4.511 4.120 0.000 0.000 0.307 28 V C -1.242 174.914 176.094 0.102 0.000 1.166 28 V CA -0.936 61.438 62.300 0.123 0.000 0.974 28 V CB 2.260 34.184 31.823 0.168 0.000 1.040 28 V HN 0.784 nan 8.190 nan 0.000 0.428 29 N N 2.534 121.317 118.700 0.138 0.000 2.399 29 N HA 0.266 5.006 4.740 0.000 0.000 0.295 29 N C 0.589 176.177 175.510 0.129 0.000 1.048 29 N CA -0.479 52.621 53.050 0.082 0.000 0.886 29 N CB 1.995 40.513 38.487 0.053 0.000 1.185 29 N HN 0.661 nan 8.380 nan 0.000 0.487 30 L N 4.579 125.782 121.223 -0.033 0.000 2.127 30 L HA -0.064 4.276 4.340 0.000 0.000 0.211 30 L C 1.966 178.846 176.870 0.017 0.000 1.089 30 L CA 1.531 56.293 54.840 -0.130 0.000 0.757 30 L CB -0.229 41.518 42.059 -0.520 0.000 0.899 30 L HN 0.662 nan 8.230 nan 0.000 0.434 31 L N -0.926 120.318 121.223 0.035 0.000 2.127 31 L HA -0.221 4.119 4.340 0.000 0.000 0.211 31 L C 1.701 178.592 176.870 0.034 0.000 1.089 31 L CA 1.036 55.918 54.840 0.070 0.000 0.757 31 L CB -0.835 41.268 42.059 0.073 0.000 0.899 31 L HN 0.281 nan 8.230 nan 0.000 0.434 32 D N -0.261 120.150 120.400 0.018 0.000 2.392 32 D HA -0.085 4.555 4.640 0.000 0.000 0.228 32 D C 0.743 176.763 176.300 -0.466 0.000 1.003 32 D CA 1.109 54.988 54.000 -0.201 0.000 0.917 32 D CB 0.068 40.707 40.800 -0.268 0.000 0.890 32 D HN 0.333 nan 8.370 nan 0.000 0.532 33 F N -0.761 119.155 119.950 -0.055 0.000 2.850 33 F HA 0.334 4.861 4.527 -0.000 0.000 0.329 33 F C 1.538 177.308 175.800 -0.049 0.000 1.182 33 F CA -0.470 57.496 58.000 -0.056 0.000 1.270 33 F CB 0.945 39.897 39.000 -0.080 0.000 0.979 33 F HN -0.075 nan 8.300 nan 0.000 0.506 34 G N 0.640 109.477 108.800 0.062 0.000 2.159 34 G HA2 -0.172 3.788 3.960 0.000 0.000 0.256 34 G HA3 -0.172 3.788 3.960 0.000 0.000 0.256 34 G C 0.350 175.286 174.900 0.059 0.000 0.977 34 G CA -0.047 45.080 45.100 0.046 0.000 0.652 34 G HN 0.703 nan 8.290 nan 0.000 0.531 35 A N -0.290 122.577 122.820 0.078 0.000 2.371 35 A HA 0.789 5.109 4.320 0.000 0.000 0.257 35 A C 0.582 178.269 177.584 0.171 0.000 1.089 35 A CA 0.384 52.497 52.037 0.127 0.000 0.794 35 A CB 0.537 19.598 19.000 0.101 0.000 1.029 35 A HN 0.710 nan 8.150 nan 0.000 0.488 36 R N 1.435 122.011 120.500 0.126 0.000 2.532 36 R HA 0.450 4.790 4.340 0.000 0.000 0.297 36 R C 0.486 176.596 176.300 -0.316 0.000 0.984 36 R CA -0.070 56.023 56.100 -0.012 0.000 0.884 36 R CB 1.540 31.818 30.300 -0.036 0.000 1.182 36 R HN 0.848 nan 8.270 nan 0.000 0.442 37 G N 2.643 111.057 108.800 -0.645 0.000 3.452 37 G HA2 -0.073 3.887 3.960 0.000 0.000 0.258 37 G HA3 -0.073 3.887 3.960 0.000 0.000 0.258 37 G C 0.208 174.784 174.900 -0.541 0.000 1.305 37 G CA -0.202 44.154 45.100 -1.240 0.000 1.514 37 G HN 0.781 nan 8.290 nan 0.000 0.593 38 D N -1.164 119.035 120.400 -0.335 0.000 2.339 38 D HA 0.122 4.762 4.640 0.000 0.000 0.217 38 D C 1.685 177.894 176.300 -0.151 0.000 1.050 38 D CA 0.115 54.002 54.000 -0.188 0.000 0.856 38 D CB -0.312 40.417 40.800 -0.119 0.000 0.922 38 D HN 0.328 nan 8.370 nan 0.000 0.518 39 G N 0.715 109.407 108.800 -0.181 0.000 2.179 39 G HA2 -0.394 3.566 3.960 0.000 0.000 0.257 39 G HA3 -0.394 3.566 3.960 0.000 0.000 0.257 39 G C 1.051 175.908 174.900 -0.072 0.000 1.010 39 G CA 0.716 45.748 45.100 -0.113 0.000 0.736 39 G HN 0.465 nan 8.290 nan 0.000 0.513 40 R N -1.342 119.117 120.500 -0.068 0.000 2.562 40 R HA 0.202 4.542 4.340 0.000 0.000 0.191 40 R C 0.996 177.280 176.300 -0.027 0.000 0.835 40 R CA 0.690 56.766 56.100 -0.041 0.000 1.036 40 R CB -0.135 30.142 30.300 -0.037 0.000 1.437 40 R HN 0.241 nan 8.270 nan 0.000 0.654 41 T N 2.321 116.856 114.554 -0.032 0.000 2.867 41 T HA -0.024 4.326 4.350 0.000 0.000 0.297 41 T C -0.334 174.377 174.700 0.018 0.000 0.989 41 T CA 0.219 62.314 62.100 -0.007 0.000 1.159 41 T CB 0.527 69.390 68.868 -0.008 0.000 0.928 41 T HN 0.009 nan 8.240 nan 0.000 0.538 42 D N 2.101 122.516 120.400 0.026 0.000 2.346 42 D HA 0.066 4.706 4.640 0.000 0.000 0.260 42 D C 0.212 176.554 176.300 0.070 0.000 1.252 42 D CA -0.669 53.357 54.000 0.043 0.000 0.895 42 D CB 0.232 41.049 40.800 0.029 0.000 1.097 42 D HN 0.543 nan 8.370 nan 0.000 0.489 43 C N 2.820 122.191 119.300 0.118 0.000 2.693 43 C HA 0.122 4.582 4.460 0.000 0.000 0.286 43 C C 2.376 177.485 174.990 0.198 0.000 1.277 43 C CA -0.411 58.689 59.018 0.137 0.000 1.705 43 C CB -1.332 26.517 27.740 0.180 0.000 1.879 43 C HN 0.603 nan 8.230 nan 0.000 0.607 44 S N 1.575 117.373 115.700 0.164 0.000 2.365 44 S HA -0.183 4.287 4.470 0.000 0.000 0.225 44 S C 1.931 176.616 174.600 0.141 0.000 1.039 44 S CA 1.538 59.831 58.200 0.156 0.000 1.033 44 S CB -0.142 63.089 63.200 0.052 0.000 0.887 44 S HN 0.655 nan 8.310 nan 0.000 0.447 45 E N 1.160 121.412 120.200 0.087 0.000 2.106 45 E HA -0.012 4.338 4.350 0.000 0.000 0.192 45 E C 2.366 179.000 176.600 0.056 0.000 0.984 45 E CA 0.632 57.071 56.400 0.066 0.000 0.806 45 E CB -0.445 29.288 29.700 0.054 0.000 0.750 45 E HN 0.404 nan 8.360 nan 0.000 0.458 46 S N 0.847 116.565 115.700 0.031 0.000 2.359 46 S HA -0.146 4.324 4.470 0.000 0.000 0.224 46 S C 1.818 176.295 174.600 -0.205 0.000 1.035 46 S CA 1.181 59.346 58.200 -0.057 0.000 1.018 46 S CB -0.447 62.671 63.200 -0.137 0.000 0.876 46 S HN 0.184 nan 8.310 nan 0.000 0.448 47 F N 1.737 121.644 119.950 -0.072 0.000 2.102 47 F HA -0.055 4.472 4.527 -0.000 0.000 0.298 47 F C 2.425 178.156 175.800 -0.114 0.000 1.105 47 F CA 1.237 59.174 58.000 -0.104 0.000 1.239 47 F CB -0.441 38.531 39.000 -0.047 0.000 0.991 47 F HN 0.090 nan 8.300 nan 0.000 0.474 48 K N 0.309 120.782 120.400 0.122 0.000 2.032 48 K HA -0.213 4.107 4.320 0.000 0.000 0.209 48 K C 2.327 178.917 176.600 -0.016 0.000 1.048 48 K CA 1.609 57.928 56.287 0.053 0.000 0.927 48 K CB -0.127 32.402 32.500 0.049 0.000 0.712 48 K HN 0.124 nan 8.250 nan 0.000 0.441 49 R N -0.259 120.214 120.500 -0.045 0.000 2.073 49 R HA -0.104 4.236 4.340 0.000 0.000 0.234 49 R C 2.338 178.430 176.300 -0.347 0.000 1.134 49 R CA 1.456 57.521 56.100 -0.059 0.000 0.952 49 R CB -0.290 30.086 30.300 0.126 0.000 0.850 49 R HN 0.270 nan 8.270 nan 0.000 0.433 50 A N 0.738 123.088 122.820 -0.783 0.000 1.898 50 A HA -0.125 4.195 4.320 0.000 0.000 0.216 50 A C 2.121 179.439 177.584 -0.443 0.000 1.181 50 A CA 1.175 52.491 52.037 -1.202 0.000 0.620 50 A CB -0.444 17.834 19.000 -1.204 0.000 0.819 50 A HN 0.201 nan 8.150 nan 0.000 0.442 51 I N -0.569 119.875 120.570 -0.210 0.000 2.226 51 I HA -0.253 3.917 4.170 0.000 0.000 0.245 51 I C 2.550 178.643 176.117 -0.040 0.000 1.100 51 I CA 1.814 63.077 61.300 -0.062 0.000 1.374 51 I CB -0.214 37.801 38.000 0.025 0.000 1.057 51 I HN 0.411 nan 8.210 nan 0.000 0.413 52 E N 1.250 121.426 120.200 -0.040 0.000 2.077 52 E HA -0.297 4.053 4.350 0.000 0.000 0.193 52 E C 2.001 178.609 176.600 0.013 0.000 0.989 52 E CA 1.749 58.151 56.400 0.002 0.000 0.800 52 E CB -0.163 29.548 29.700 0.018 0.000 0.746 52 E HN 0.467 nan 8.360 nan 0.000 0.452 53 E N -0.289 119.914 120.200 0.005 0.000 2.085 53 E HA -0.196 4.154 4.350 0.000 0.000 0.194 53 E C 2.114 178.743 176.600 0.048 0.000 0.994 53 E CA 1.346 57.786 56.400 0.066 0.000 0.801 53 E CB -0.178 29.628 29.700 0.177 0.000 0.743 53 E HN 0.353 nan 8.360 nan 0.000 0.453 54 L N 0.164 121.395 121.223 0.013 0.000 2.027 54 L HA -0.146 4.194 4.340 0.000 0.000 0.206 54 L C 2.803 179.687 176.870 0.024 0.000 1.074 54 L CA 1.152 56.005 54.840 0.021 0.000 0.745 54 L CB -0.530 41.532 42.059 0.006 0.000 0.898 54 L HN 0.173 nan 8.230 nan 0.000 0.433 55 S N 0.021 115.734 115.700 0.021 0.000 2.365 55 S HA -0.260 4.210 4.470 0.000 0.000 0.225 55 S C 2.039 176.657 174.600 0.029 0.000 1.039 55 S CA 1.687 59.903 58.200 0.027 0.000 1.033 55 S CB -0.088 63.130 63.200 0.031 0.000 0.887 55 S HN 0.271 nan 8.310 nan 0.000 0.447 56 K N 0.240 120.659 120.400 0.032 0.000 2.211 56 K HA -0.074 4.246 4.320 0.000 0.000 0.204 56 K C 2.308 178.927 176.600 0.031 0.000 1.047 56 K CA 1.505 57.811 56.287 0.033 0.000 0.935 56 K CB -0.089 32.434 32.500 0.038 0.000 0.728 56 K HN 0.547 nan 8.250 nan 0.000 0.452 57 Q N -1.487 118.332 119.800 0.032 0.000 2.424 57 Q HA 0.065 4.405 4.340 0.000 0.000 0.204 57 Q C 0.883 176.897 176.000 0.024 0.000 0.933 57 Q CA 0.691 56.511 55.803 0.029 0.000 0.929 57 Q CB 0.950 29.708 28.738 0.033 0.000 1.037 57 Q HN 0.503 nan 8.270 nan 0.000 0.511 58 G N -0.599 108.215 108.800 0.024 0.000 2.205 58 G HA2 -0.003 3.958 3.960 0.000 0.000 0.180 58 G HA3 -0.003 3.958 3.960 0.000 0.000 0.180 58 G C 0.349 175.262 174.900 0.021 0.000 1.004 58 G CA -0.360 44.753 45.100 0.021 0.000 0.670 58 G HN 0.734 nan 8.290 nan 0.000 0.496 59 G N -1.674 107.139 108.800 0.023 0.000 2.384 59 G HA2 0.618 4.578 3.960 0.000 0.000 0.668 59 G HA3 0.618 4.578 3.960 0.000 0.000 0.668 59 G C 0.632 175.545 174.900 0.022 0.000 1.280 59 G CA 1.054 46.168 45.100 0.024 0.000 0.992 59 G HN 2.552 nan 8.290 nan 0.000 0.512 60 G N -1.375 107.439 108.800 0.023 0.000 2.350 60 G HA2 0.558 4.518 3.960 0.000 0.000 0.282 60 G HA3 0.558 4.518 3.960 0.000 0.000 0.282 60 G C -0.972 173.943 174.900 0.025 0.000 1.314 60 G CA -0.086 45.026 45.100 0.020 0.000 0.915 60 G HN 0.935 nan 8.290 nan 0.000 0.499 61 R N -0.529 119.983 120.500 0.020 0.000 2.368 61 R HA 0.581 4.921 4.340 0.000 0.000 0.302 61 R C -0.823 175.497 176.300 0.034 0.000 1.002 61 R CA -0.716 55.401 56.100 0.028 0.000 0.929 61 R CB 1.773 32.071 30.300 -0.002 0.000 1.073 61 R HN 0.434 nan 8.270 nan 0.000 0.464 62 L N 5.106 126.361 121.223 0.054 0.000 2.276 62 L HA 0.353 4.693 4.340 0.000 0.000 0.286 62 L C -0.827 176.084 176.870 0.070 0.000 1.024 62 L CA -0.448 54.415 54.840 0.039 0.000 0.826 62 L CB 0.881 42.961 42.059 0.033 0.000 1.211 62 L HN 0.467 nan 8.230 nan 0.000 0.422 63 I N 6.455 127.053 120.570 0.046 0.000 2.416 63 I HA 0.194 4.364 4.170 0.000 0.000 0.288 63 I C -0.065 176.035 176.117 -0.028 0.000 1.051 63 I CA -0.281 61.061 61.300 0.069 0.000 1.375 63 I CB 1.227 39.264 38.000 0.061 0.000 1.407 63 I HN 0.249 nan 8.210 nan 0.000 0.516 64 V N 9.315 129.209 119.914 -0.034 0.000 2.293 64 V HA 0.280 4.400 4.120 0.000 0.000 0.275 64 V C -1.804 174.226 176.094 -0.107 0.000 1.021 64 V CA -1.356 60.810 62.300 -0.224 0.000 0.815 64 V CB 1.173 32.883 31.823 -0.188 0.000 1.025 64 V HN 0.619 nan 8.190 nan 0.000 0.448 65 P HA 0.148 nan 4.420 nan 0.000 0.293 65 P C -0.210 177.238 177.300 0.246 0.000 1.298 65 P CA -0.356 62.807 63.100 0.105 0.000 0.757 65 P CB 0.547 32.322 31.700 0.126 0.000 1.262 66 E N -0.282 120.042 120.200 0.207 0.000 2.415 66 E HA 0.335 4.685 4.350 0.000 0.000 0.262 66 E C 0.562 177.296 176.600 0.223 0.000 1.038 66 E CA 0.060 56.572 56.400 0.186 0.000 0.921 66 E CB -0.559 29.203 29.700 0.103 0.000 0.950 66 E HN 0.812 nan 8.360 nan 0.000 0.438 67 G N 0.309 109.184 108.800 0.125 0.000 2.371 67 G HA2 0.021 3.981 3.960 0.000 0.000 0.663 67 G HA3 0.021 3.981 3.960 0.000 0.000 0.663 67 G C -1.345 173.487 174.900 -0.113 0.000 1.311 67 G CA -0.449 44.600 45.100 -0.085 0.000 0.985 67 G HN 0.582 nan 8.290 nan 0.000 0.566 68 V N 0.444 120.165 119.914 -0.322 0.000 2.357 68 V HA 0.643 4.763 4.120 0.000 0.000 0.284 68 V C -0.620 175.253 176.094 -0.369 0.000 1.018 68 V CA -0.388 61.801 62.300 -0.184 0.000 0.841 68 V CB 1.036 32.798 31.823 -0.102 0.000 0.991 68 V HN 0.581 nan 8.190 nan 0.000 0.437 69 F N 4.962 124.920 119.950 0.014 0.000 2.325 69 F HA 0.503 5.030 4.527 0.000 0.000 0.369 69 F C 0.279 176.083 175.800 0.007 0.000 1.095 69 F CA -0.512 57.507 58.000 0.033 0.000 1.082 69 F CB 1.062 40.118 39.000 0.094 0.000 1.289 69 F HN 0.232 nan 8.300 nan 0.000 0.462 70 L N 2.928 124.207 121.223 0.094 0.000 2.416 70 L HA 0.402 4.742 4.340 0.000 0.000 0.272 70 L C 0.477 177.390 176.870 0.071 0.000 1.161 70 L CA 0.332 55.192 54.840 0.034 0.000 0.845 70 L CB 1.118 43.182 42.059 0.008 0.000 1.119 70 L HN 0.627 nan 8.230 nan 0.000 0.464 71 T N 1.684 116.224 114.554 -0.025 0.000 2.840 71 T HA 0.520 4.870 4.350 0.000 0.000 0.317 71 T C -0.007 174.684 174.700 -0.015 0.000 1.401 71 T CA -0.052 62.045 62.100 -0.004 0.000 1.028 71 T CB 1.497 70.355 68.868 -0.016 0.000 1.317 71 T HN 0.710 nan 8.240 nan 0.000 0.495 72 G N 2.153 110.937 108.800 -0.027 0.000 2.489 72 G HA2 0.603 4.563 3.960 0.000 0.000 0.271 72 G HA3 0.603 4.563 3.960 0.000 0.000 0.271 72 G C -2.373 172.525 174.900 -0.003 0.000 1.427 72 G CA -1.022 43.989 45.100 -0.150 0.000 1.057 72 G HN 0.672 nan 8.290 nan 0.000 0.532 73 P HA 0.163 nan 4.420 nan 0.000 0.269 73 P C -0.567 176.800 177.300 0.111 0.000 1.209 73 P CA 0.287 63.454 63.100 0.112 0.000 0.776 73 P CB 0.954 32.713 31.700 0.099 0.000 0.876 74 I N 3.169 123.874 120.570 0.225 0.000 2.321 74 I HA 0.243 4.413 4.170 0.000 0.000 0.291 74 I C 0.822 177.133 176.117 0.323 0.000 0.998 74 I CA -0.513 60.866 61.300 0.131 0.000 1.227 74 I CB 0.456 38.431 38.000 -0.040 0.000 1.368 74 I HN 0.300 nan 8.210 nan 0.000 0.466 75 H N 7.035 126.159 119.070 0.090 0.000 2.623 75 H HA 0.422 4.978 4.556 0.000 0.000 0.299 75 H C -0.435 174.939 175.328 0.077 0.000 1.052 75 H CA -0.838 55.285 56.048 0.125 0.000 1.231 75 H CB 1.219 31.077 29.762 0.160 0.000 1.389 75 H HN 0.378 nan 8.280 nan 0.000 0.469 76 L N 3.187 124.481 121.223 0.118 0.000 2.456 76 L HA 0.323 4.663 4.340 0.000 0.000 0.257 76 L C 0.270 177.175 176.870 0.058 0.000 1.162 76 L CA -0.153 54.736 54.840 0.082 0.000 0.808 76 L CB 0.646 42.748 42.059 0.072 0.000 1.136 76 L HN 0.497 nan 8.230 nan 0.000 0.466 77 K N -0.382 120.055 120.400 0.062 0.000 2.433 77 K HA 0.420 4.740 4.320 0.000 0.000 0.252 77 K C -0.908 175.721 176.600 0.048 0.000 1.015 77 K CA -0.863 55.453 56.287 0.048 0.000 0.860 77 K CB 1.935 34.466 32.500 0.052 0.000 1.359 77 K HN 0.444 nan 8.250 nan 0.000 0.452 78 S N 2.206 117.929 115.700 0.038 0.000 2.558 78 S HA -0.006 4.464 4.470 0.000 0.000 0.288 78 S C 0.262 174.883 174.600 0.035 0.000 1.318 78 S CA 0.068 58.289 58.200 0.035 0.000 1.056 78 S CB -0.076 63.140 63.200 0.027 0.000 0.853 78 S HN 0.778 nan 8.310 nan 0.000 0.505 79 N N -0.258 118.461 118.700 0.032 0.000 2.782 79 N HA -0.149 4.591 4.740 0.000 0.000 0.251 79 N C -0.931 174.600 175.510 0.035 0.000 1.101 79 N CA 0.620 53.687 53.050 0.028 0.000 0.764 79 N CB -1.062 37.439 38.487 0.022 0.000 1.122 79 N HN 0.406 nan 8.380 nan 0.000 0.561 80 I N 1.215 121.814 120.570 0.049 0.000 2.377 80 I HA 0.225 4.395 4.170 0.000 0.000 0.293 80 I C 0.662 176.823 176.117 0.073 0.000 0.987 80 I CA -0.267 61.068 61.300 0.058 0.000 1.185 80 I CB 1.783 39.823 38.000 0.067 0.000 1.341 80 I HN 0.031 nan 8.210 nan 0.000 0.455 81 E N 5.968 126.210 120.200 0.071 0.000 2.133 81 E HA 0.319 4.669 4.350 0.000 0.000 0.274 81 E C -1.488 175.180 176.600 0.112 0.000 0.930 81 E CA -0.840 55.614 56.400 0.090 0.000 0.770 81 E CB 1.849 31.595 29.700 0.077 0.000 1.104 81 E HN 0.379 nan 8.360 nan 0.000 0.403 82 L N 5.753 127.055 121.223 0.132 0.000 2.259 82 L HA 0.250 4.590 4.340 0.000 0.000 0.288 82 L C -1.076 175.887 176.870 0.154 0.000 1.051 82 L CA -0.304 54.622 54.840 0.143 0.000 0.824 82 L CB 0.374 42.514 42.059 0.136 0.000 1.206 82 L HN 0.555 nan 8.230 nan 0.000 0.429 83 H N 3.735 122.839 119.070 0.057 0.000 2.641 83 H HA 0.512 5.068 4.556 0.000 0.000 0.295 83 H C -1.148 174.205 175.328 0.042 0.000 1.070 83 H CA -0.472 55.602 56.048 0.044 0.000 1.257 83 H CB 0.818 30.598 29.762 0.030 0.000 1.393 83 H HN 0.381 nan 8.280 nan 0.000 0.464 84 V N 7.480 127.252 119.914 -0.237 0.000 2.318 84 V HA 0.147 4.267 4.120 0.000 0.000 0.271 84 V C 0.821 176.804 176.094 -0.186 0.000 1.030 84 V CA -0.398 61.827 62.300 -0.124 0.000 0.844 84 V CB 1.137 32.941 31.823 -0.030 0.000 1.015 84 V HN 0.886 nan 8.190 nan 0.000 0.460 85 K N 2.930 123.279 120.400 -0.085 0.000 2.214 85 K HA 0.219 4.539 4.320 0.000 0.000 0.201 85 K C 1.423 178.050 176.600 0.045 0.000 1.049 85 K CA 0.757 57.029 56.287 -0.024 0.000 0.978 85 K CB 0.414 32.941 32.500 0.044 0.000 0.842 85 K HN 0.759 nan 8.250 nan 0.000 0.474 86 G N 0.611 109.476 108.800 0.108 0.000 2.666 86 G HA2 0.134 4.094 3.960 0.000 0.000 0.207 86 G HA3 0.134 4.094 3.960 0.000 0.000 0.207 86 G C -0.524 174.472 174.900 0.160 0.000 1.481 86 G CA -0.226 44.979 45.100 0.176 0.000 1.071 86 G HN 0.011 nan 8.290 nan 0.000 0.572 87 T N 0.596 115.277 114.554 0.213 0.000 2.807 87 T HA 0.503 4.853 4.350 0.000 0.000 0.279 87 T C -0.253 174.582 174.700 0.224 0.000 0.993 87 T CA -0.049 62.152 62.100 0.168 0.000 0.970 87 T CB 1.329 70.264 68.868 0.111 0.000 0.950 87 T HN 0.258 nan 8.240 nan 0.000 0.441 88 I N 3.297 123.952 120.570 0.142 0.000 2.304 88 I HA 0.378 4.548 4.170 0.000 0.000 0.291 88 I C 0.310 176.364 176.117 -0.106 0.000 1.018 88 I CA -0.541 60.763 61.300 0.007 0.000 1.260 88 I CB 0.992 38.911 38.000 -0.134 0.000 1.390 88 I HN 0.317 nan 8.210 nan 0.000 0.475 89 K N 7.287 127.599 120.400 -0.146 0.000 2.394 89 K HA 0.458 4.778 4.320 0.000 0.000 0.260 89 K C -1.189 175.310 176.600 -0.168 0.000 0.967 89 K CA -0.532 55.715 56.287 -0.066 0.000 0.855 89 K CB 0.856 33.359 32.500 0.005 0.000 1.101 89 K HN 0.249 nan 8.250 nan 0.000 0.433 90 F N 4.639 124.625 119.950 0.060 0.000 2.412 90 F HA 0.287 4.814 4.527 -0.000 0.000 0.348 90 F C 0.693 176.535 175.800 0.070 0.000 1.102 90 F CA -0.589 57.448 58.000 0.062 0.000 1.196 90 F CB 0.639 39.660 39.000 0.035 0.000 1.144 90 F HN 0.287 nan 8.300 nan 0.000 0.541 91 I N 6.075 126.782 120.570 0.229 0.000 2.436 91 I HA 0.121 4.291 4.170 0.000 0.000 0.289 91 I C -1.638 174.621 176.117 0.237 0.000 1.083 91 I CA -1.613 59.766 61.300 0.132 0.000 1.372 91 I CB 0.625 38.660 38.000 0.059 0.000 1.408 91 I HN 0.371 nan 8.210 nan 0.000 0.516 92 P HA 0.055 nan 4.420 nan 0.000 0.226 92 P C -0.579 176.622 177.300 -0.164 0.000 1.758 92 P CA -0.013 63.067 63.100 -0.034 0.000 0.896 92 P CB -0.095 31.404 31.700 -0.335 0.000 1.784 93 D N 1.317 121.755 120.400 0.064 0.000 2.373 93 D HA 0.196 4.836 4.640 0.000 0.000 0.227 93 D C -1.637 174.753 176.300 0.150 0.000 1.091 93 D CA -2.468 51.539 54.000 0.012 0.000 0.840 93 D CB 1.669 42.494 40.800 0.040 0.000 1.060 93 D HN -0.076 nan 8.370 nan 0.000 0.502 94 P HA -0.142 nan 4.420 nan 0.000 0.217 94 P C 1.081 178.603 177.300 0.369 0.000 1.148 94 P CA 0.770 63.876 63.100 0.009 0.000 0.828 94 P CB 0.331 31.891 31.700 -0.234 0.000 0.783 95 E N 0.127 120.488 120.200 0.268 0.000 2.204 95 E HA -0.202 4.148 4.350 0.000 0.000 0.195 95 E C 1.793 178.502 176.600 0.181 0.000 0.990 95 E CA 0.812 57.359 56.400 0.243 0.000 0.821 95 E CB -0.091 29.693 29.700 0.140 0.000 0.750 95 E HN 0.200 nan 8.360 nan 0.000 0.477 96 R N -0.791 119.773 120.500 0.106 0.000 2.237 96 R HA -0.101 4.239 4.340 0.000 0.000 0.219 96 R C 0.873 177.026 176.300 -0.244 0.000 1.080 96 R CA 0.810 56.837 56.100 -0.121 0.000 0.995 96 R CB -0.012 30.122 30.300 -0.277 0.000 0.875 96 R HN 0.283 nan 8.270 nan 0.000 0.462 97 Y N 0.115 120.535 120.300 0.199 0.000 2.583 97 Y HA 0.261 4.811 4.550 -0.000 0.000 0.294 97 Y C 0.333 176.396 175.900 0.271 0.000 1.170 97 Y CA -0.211 58.028 58.100 0.232 0.000 1.265 97 Y CB 0.293 38.919 38.460 0.278 0.000 1.119 97 Y HN -0.122 nan 8.280 nan 0.000 0.522 98 L N 1.480 122.868 121.223 0.274 0.000 2.322 98 L HA 0.515 4.855 4.340 0.000 0.000 0.269 98 L C -1.953 174.965 176.870 0.080 0.000 1.012 98 L CA -2.257 52.686 54.840 0.172 0.000 0.815 98 L CB 1.294 43.450 42.059 0.163 0.000 1.295 98 L HN -0.040 nan 8.230 nan 0.000 0.438 99 P HA 0.103 nan 4.420 nan 0.000 0.272 99 P C -0.657 176.686 177.300 0.072 0.000 1.240 99 P CA -0.399 62.737 63.100 0.059 0.000 0.791 99 P CB 0.645 32.374 31.700 0.048 0.000 0.978 100 V N -0.163 119.781 119.914 0.050 0.000 2.763 100 V HA 0.292 4.412 4.120 0.000 0.000 0.306 100 V C 0.444 176.619 176.094 0.135 0.000 1.059 100 V CA -0.369 61.968 62.300 0.063 0.000 1.138 100 V CB 0.138 32.001 31.823 0.066 0.000 0.940 100 V HN 0.480 nan 8.190 nan 0.000 0.489 101 V N 2.188 122.100 119.914 -0.004 0.000 3.126 101 V HA 0.705 4.825 4.120 0.000 0.000 0.314 101 V C -0.130 175.658 176.094 -0.510 0.000 1.138 101 V CA -1.339 60.881 62.300 -0.134 0.000 1.034 101 V CB 1.655 33.218 31.823 -0.433 0.000 1.075 101 V HN 1.096 nan 8.190 nan 0.000 0.442 102 L N 2.432 123.228 121.223 -0.712 0.000 2.500 102 L HA 0.622 4.962 4.340 0.000 0.000 0.272 102 L C 0.207 176.632 176.870 -0.740 0.000 1.149 102 L CA 1.736 55.969 54.840 -1.011 0.000 0.897 102 L CB -0.158 41.433 42.059 -0.779 0.000 1.178 102 L HN 1.227 nan 8.230 nan 0.000 0.473 103 T N 4.970 119.159 114.554 -0.609 0.000 2.647 103 T HA 0.630 4.980 4.350 0.000 0.000 0.295 103 T C -0.921 173.720 174.700 -0.099 0.000 1.126 103 T CA -0.736 61.176 62.100 -0.314 0.000 1.040 103 T CB 1.008 69.764 68.868 -0.187 0.000 1.472 103 T HN 0.651 nan 8.240 nan 0.000 0.500 104 R N 0.059 120.603 120.500 0.073 0.000 2.795 104 R HA 0.623 4.963 4.340 0.000 0.000 0.275 104 R C -1.894 174.421 176.300 0.025 0.000 0.981 104 R CA -0.690 55.469 56.100 0.099 0.000 0.917 104 R CB 2.064 32.490 30.300 0.211 0.000 1.202 104 R HN 0.539 nan 8.270 nan 0.000 0.469 105 F N 1.714 121.562 119.950 -0.170 0.000 2.499 105 F HA 0.204 4.731 4.527 0.000 0.000 0.333 105 F C -0.145 175.512 175.800 -0.239 0.000 1.138 105 F CA -0.285 57.542 58.000 -0.288 0.000 0.945 105 F CB 1.120 39.950 39.000 -0.283 0.000 1.181 105 F HN 0.687 nan 8.300 nan 0.000 0.435 106 E N 4.230 123.993 120.200 -0.729 0.000 2.228 106 E HA -0.254 4.096 4.350 0.000 0.000 0.213 106 E C 1.033 177.633 176.600 0.001 0.000 1.282 106 E CA 0.924 57.148 56.400 -0.295 0.000 0.707 106 E CB -1.221 28.344 29.700 -0.224 0.000 1.150 106 E HN 1.232 nan 8.360 nan 0.000 0.362 107 G N -0.544 108.282 108.800 0.044 0.000 2.176 107 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 107 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 107 G C 0.249 175.186 174.900 0.062 0.000 0.979 107 G CA 0.226 45.376 45.100 0.083 0.000 0.641 107 G HN 0.387 nan 8.290 nan 0.000 0.530 108 I N 1.253 121.859 120.570 0.061 0.000 2.406 108 I HA 0.337 4.507 4.170 0.000 0.000 0.290 108 I C 0.247 176.403 176.117 0.065 0.000 0.999 108 I CA -0.848 60.487 61.300 0.060 0.000 1.124 108 I CB 1.648 39.680 38.000 0.054 0.000 1.289 108 I HN 0.042 nan 8.210 nan 0.000 0.441 109 E N 6.872 127.115 120.200 0.070 0.000 2.360 109 E HA 0.467 4.817 4.350 0.000 0.000 0.269 109 E C -0.748 175.875 176.600 0.038 0.000 1.022 109 E CA -0.054 56.380 56.400 0.058 0.000 0.887 109 E CB 1.257 31.001 29.700 0.074 0.000 0.990 109 E HN 0.440 nan 8.360 nan 0.000 0.426 110 L N -0.329 120.880 121.223 -0.024 0.000 2.765 110 L HA 0.493 4.833 4.340 0.000 0.000 0.263 110 L C -1.624 175.188 176.870 -0.096 0.000 1.068 110 L CA -1.154 53.711 54.840 0.042 0.000 0.903 110 L CB 1.192 43.287 42.059 0.059 0.000 1.512 110 L HN 0.364 nan 8.230 nan 0.000 0.404 111 Y N 1.550 121.865 120.300 0.024 0.000 2.353 111 Y HA 0.589 5.139 4.550 -0.000 0.000 0.340 111 Y C 0.120 176.013 175.900 -0.013 0.000 0.972 111 Y CA 0.221 58.306 58.100 -0.025 0.000 1.157 111 Y CB 1.463 39.898 38.460 -0.041 0.000 1.157 111 Y HN 0.692 nan 8.280 nan 0.000 0.495 112 N N 0.504 119.204 118.700 0.000 0.000 2.972 112 N HA 0.313 5.053 4.740 0.000 0.000 0.262 112 N C -1.637 173.847 175.510 -0.045 0.000 1.478 112 N CA -1.008 52.019 53.050 -0.038 0.000 0.841 112 N CB 0.786 39.257 38.487 -0.027 0.000 1.512 112 N HN 0.249 nan 8.380 nan 0.000 0.548 113 Y N 0.448 120.792 120.300 0.073 0.000 3.059 113 Y HA -0.060 4.490 4.550 0.000 0.000 0.343 113 Y C 1.395 177.280 175.900 -0.024 0.000 1.273 113 Y CA 0.865 59.023 58.100 0.096 0.000 1.572 113 Y CB 0.014 38.570 38.460 0.160 0.000 1.228 113 Y HN 0.295 nan 8.280 nan 0.000 0.610 114 S N 5.147 120.970 115.700 0.204 0.000 2.549 114 S HA 0.192 4.662 4.470 0.000 0.000 0.286 114 S C -2.287 172.309 174.600 -0.006 0.000 1.314 114 S CA -1.357 56.847 58.200 0.006 0.000 1.062 114 S CB 0.305 63.623 63.200 0.198 0.000 0.865 114 S HN 0.325 nan 8.310 nan 0.000 0.498 115 P HA 0.054 nan 4.420 nan 0.000 0.269 115 P C 0.859 178.116 177.300 -0.072 0.000 1.217 115 P CA -0.175 62.850 63.100 -0.126 0.000 0.783 115 P CB 0.346 32.042 31.700 -0.007 0.000 0.898 116 L N 0.128 121.174 121.223 -0.296 0.000 2.056 116 L HA -0.008 4.332 4.340 0.000 0.000 0.207 116 L C 0.639 177.346 176.870 -0.272 0.000 1.078 116 L CA 1.240 55.770 54.840 -0.518 0.000 0.749 116 L CB -0.473 40.671 42.059 -1.526 0.000 0.901 116 L HN 0.122 nan 8.230 nan 0.000 0.433 117 V N -0.509 119.342 119.914 -0.106 0.000 2.444 117 V HA 0.331 4.451 4.120 0.000 0.000 0.294 117 V C -1.232 174.849 176.094 -0.022 0.000 1.022 117 V CA -0.652 61.663 62.300 0.024 0.000 0.850 117 V CB 1.511 33.361 31.823 0.045 0.000 0.992 117 V HN 0.060 nan 8.190 nan 0.000 0.426 118 Y N 3.752 123.959 120.300 -0.155 0.000 2.406 118 Y HA 0.803 5.353 4.550 0.000 0.000 0.340 118 Y C -0.302 175.442 175.900 -0.260 0.000 0.975 118 Y CA -0.771 57.167 58.100 -0.269 0.000 1.056 118 Y CB 2.001 40.251 38.460 -0.350 0.000 1.210 118 Y HN 0.745 nan 8.280 nan 0.000 0.448 119 A N 6.301 128.669 122.820 -0.752 0.000 2.375 119 A HA 0.661 4.981 4.320 0.000 0.000 0.295 119 A C -2.503 174.689 177.584 -0.652 0.000 1.066 119 A CA -0.577 51.131 52.037 -0.549 0.000 0.722 119 A CB 1.159 20.084 19.000 -0.125 0.000 1.206 119 A HN 0.736 nan 8.150 nan 0.000 0.435 120 L N 1.923 122.791 121.223 -0.592 0.000 2.341 120 L HA 0.630 4.970 4.340 0.000 0.000 0.278 120 L C -0.266 176.542 176.870 -0.104 0.000 1.005 120 L CA 0.274 54.916 54.840 -0.330 0.000 0.818 120 L CB 0.964 42.833 42.059 -0.316 0.000 1.259 120 L HN 0.799 nan 8.230 nan 0.000 0.418 121 D N 2.655 123.047 120.400 -0.014 0.000 2.708 121 D HA -0.213 4.427 4.640 0.000 0.000 0.236 121 D C -0.425 175.881 176.300 0.009 0.000 1.146 121 D CA 0.841 54.851 54.000 0.015 0.000 0.662 121 D CB -1.292 39.524 40.800 0.026 0.000 1.059 121 D HN 0.520 nan 8.370 nan 0.000 0.428 122 C N 0.206 119.511 119.300 0.009 0.000 2.349 122 C HA 0.639 5.099 4.460 0.000 0.000 0.361 122 C C 0.818 175.822 174.990 0.023 0.000 1.189 122 C CA -0.613 58.417 59.018 0.020 0.000 2.155 122 C CB 2.072 29.831 27.740 0.031 0.000 2.336 122 C HN 0.266 nan 8.230 nan 0.000 0.540 123 E N 0.962 121.174 120.200 0.020 0.000 2.266 123 E HA 0.288 4.638 4.350 0.000 0.000 0.268 123 E C -1.109 175.496 176.600 0.008 0.000 0.879 123 E CA -0.355 56.050 56.400 0.009 0.000 0.762 123 E CB 0.800 30.506 29.700 0.009 0.000 1.199 123 E HN 0.746 nan 8.360 nan 0.000 0.422 124 N N 1.228 119.924 118.700 -0.008 0.000 2.610 124 N HA -0.137 4.603 4.740 0.000 0.000 0.271 124 N C -1.472 174.042 175.510 0.007 0.000 1.146 124 N CA 0.647 53.692 53.050 -0.008 0.000 0.711 124 N CB -1.134 37.352 38.487 -0.000 0.000 0.883 124 N HN 0.153 nan 8.380 nan 0.000 0.548 125 V N -0.264 119.647 119.914 -0.005 0.000 2.656 125 V HA 0.918 5.038 4.120 0.000 0.000 0.307 125 V C 0.220 176.326 176.094 0.020 0.000 1.051 125 V CA -0.759 61.570 62.300 0.048 0.000 0.893 125 V CB 2.157 34.064 31.823 0.139 0.000 0.999 125 V HN 0.605 nan 8.190 nan 0.000 0.426 126 A N 5.079 127.944 122.820 0.075 0.000 2.435 126 A HA 0.950 5.270 4.320 0.000 0.000 0.304 126 A C -1.150 176.514 177.584 0.134 0.000 1.064 126 A CA -0.563 51.517 52.037 0.071 0.000 0.727 126 A CB 1.445 20.475 19.000 0.049 0.000 1.284 126 A HN 0.749 nan 8.150 nan 0.000 0.415 127 I N 2.252 122.905 120.570 0.137 0.000 2.410 127 I HA 0.517 4.687 4.170 0.000 0.000 0.286 127 I C 0.321 176.488 176.117 0.082 0.000 1.009 127 I CA -0.249 61.129 61.300 0.130 0.000 1.111 127 I CB 2.159 40.256 38.000 0.162 0.000 1.262 127 I HN 0.853 nan 8.210 nan 0.000 0.443 128 T N 1.756 116.352 114.554 0.071 0.000 2.831 128 T HA 0.963 5.313 4.350 0.000 0.000 0.287 128 T C -0.018 174.596 174.700 -0.143 0.000 1.070 128 T CA -0.370 61.758 62.100 0.048 0.000 1.010 128 T CB 2.060 71.049 68.868 0.200 0.000 1.264 128 T HN 1.174 nan 8.240 nan 0.000 0.532 129 G N 0.246 108.922 108.800 -0.206 0.000 2.525 129 G HA2 0.185 4.145 3.960 0.000 0.000 0.685 129 G HA3 0.185 4.145 3.960 0.000 0.000 0.685 129 G C 0.122 174.922 174.900 -0.166 0.000 1.290 129 G CA 0.112 44.949 45.100 -0.439 0.000 0.915 129 G HN 1.915 nan 8.290 nan 0.000 0.548 130 S N -0.570 115.053 115.700 -0.128 0.000 2.601 130 S HA 0.613 5.083 4.470 0.000 0.000 0.244 130 S C 1.102 175.679 174.600 -0.038 0.000 1.001 130 S CA 0.803 58.970 58.200 -0.055 0.000 0.984 130 S CB 0.749 63.937 63.200 -0.021 0.000 0.842 130 S HN 1.824 nan 8.310 nan 0.000 0.474 131 G N 0.915 109.685 108.800 -0.051 0.000 2.531 131 G HA2 0.611 4.571 3.960 0.000 0.000 0.281 131 G HA3 0.611 4.571 3.960 0.000 0.000 0.281 131 G C -0.930 173.976 174.900 0.010 0.000 1.382 131 G CA -0.689 44.407 45.100 -0.007 0.000 1.045 131 G HN 0.320 nan 8.290 nan 0.000 0.533 132 V N 0.032 119.973 119.914 0.046 0.000 2.604 132 V HA 0.435 4.555 4.120 0.000 0.000 0.305 132 V C -0.366 175.794 176.094 0.110 0.000 1.043 132 V CA -0.509 61.828 62.300 0.062 0.000 0.888 132 V CB 1.634 33.500 31.823 0.071 0.000 0.995 132 V HN 0.484 nan 8.190 nan 0.000 0.429 133 L N 3.921 125.217 121.223 0.122 0.000 2.276 133 L HA 0.564 4.904 4.340 0.000 0.000 0.286 133 L C -0.740 176.386 176.870 0.426 0.000 1.024 133 L CA -0.287 54.727 54.840 0.290 0.000 0.826 133 L CB 1.419 43.590 42.059 0.187 0.000 1.211 133 L HN 0.566 nan 8.230 nan 0.000 0.422 134 D N 2.333 123.042 120.400 0.515 0.000 2.414 134 D HA 0.274 4.914 4.640 0.000 0.000 0.232 134 D C 0.927 177.532 176.300 0.507 0.000 1.070 134 D CA -0.409 53.845 54.000 0.422 0.000 0.839 134 D CB 2.179 43.109 40.800 0.218 0.000 1.079 134 D HN 0.582 nan 8.370 nan 0.000 0.521 135 G N 1.377 110.419 108.800 0.405 0.000 2.650 135 G HA2 -0.070 3.890 3.960 0.000 0.000 0.214 135 G HA3 -0.070 3.890 3.960 0.000 0.000 0.214 135 G C 0.790 175.693 174.900 0.005 0.000 1.136 135 G CA 0.328 45.383 45.100 -0.075 0.000 0.789 135 G HN 0.588 nan 8.290 nan 0.000 0.536 136 S N -1.583 114.140 115.700 0.039 0.000 3.476 136 S HA -0.193 4.277 4.470 0.000 0.000 0.309 136 S C 0.897 175.400 174.600 -0.162 0.000 1.222 136 S CA 0.317 58.477 58.200 -0.068 0.000 0.922 136 S CB -1.798 61.354 63.200 -0.081 0.000 1.023 136 S HN 1.333 nan 8.310 nan 0.000 0.591 137 A N 1.233 123.937 122.820 -0.195 0.000 2.401 137 A HA 0.577 4.897 4.320 0.000 0.000 0.259 137 A C 0.412 177.393 177.584 -1.006 0.000 1.103 137 A CA 0.347 52.095 52.037 -0.482 0.000 0.789 137 A CB 0.407 19.079 19.000 -0.547 0.000 1.035 137 A HN 0.580 nan 8.150 nan 0.000 0.491 138 D N 0.284 120.129 120.400 -0.926 0.000 2.921 138 D HA 0.159 4.799 4.640 0.000 0.000 0.329 138 D C 0.066 176.258 176.300 -0.180 0.000 1.293 138 D CA -0.687 52.858 54.000 -0.758 0.000 0.964 138 D CB -0.112 40.548 40.800 -0.233 0.000 1.435 138 D HN 0.143 nan 8.370 nan 0.000 0.548 139 N N -0.424 118.376 118.700 0.167 0.000 2.588 139 N HA -0.069 4.671 4.740 0.000 0.000 0.190 139 N C 0.427 176.001 175.510 0.107 0.000 1.094 139 N CA 0.804 54.022 53.050 0.280 0.000 0.921 139 N CB 0.032 38.669 38.487 0.250 0.000 0.959 139 N HN 0.489 nan 8.380 nan 0.000 0.448 140 E N -1.317 118.857 120.200 -0.043 0.000 2.465 140 E HA 0.092 4.442 4.350 0.000 0.000 0.209 140 E C -0.514 175.730 176.600 -0.594 0.000 0.951 140 E CA 0.063 56.295 56.400 -0.280 0.000 0.997 140 E CB 0.444 29.927 29.700 -0.361 0.000 1.025 140 E HN 0.409 nan 8.360 nan 0.000 0.500 141 H N -1.747 117.175 119.070 -0.246 0.000 2.658 141 H HA 0.186 4.742 4.556 0.000 0.000 0.337 141 H C -0.821 174.246 175.328 -0.435 0.000 1.009 141 H CA -0.875 54.899 56.048 -0.457 0.000 1.231 141 H CB 0.589 30.073 29.762 -0.464 0.000 1.508 141 H HN 0.066 nan 8.280 nan 0.000 0.517 142 W N -0.272 120.733 121.300 -0.491 0.000 0.644 142 W HA -0.411 4.249 4.660 0.000 0.000 0.217 142 W C 0.954 177.357 176.519 -0.194 0.000 0.935 142 W CA 1.120 58.095 57.345 -0.616 0.000 0.519 142 W CB -1.267 27.933 29.460 -0.434 0.000 1.885 142 W HN 0.552 nan 8.180 nan 0.000 0.774 143 W N -0.123 121.226 121.300 0.081 0.000 2.325 143 W HA -0.092 4.568 4.660 -0.000 0.000 0.299 143 W C -0.420 176.223 176.519 0.206 0.000 1.215 143 W CA 1.824 59.241 57.345 0.119 0.000 1.244 143 W CB -2.752 26.788 29.460 0.132 0.000 1.140 143 W HN 0.019 nan 8.180 nan 0.000 0.523 144 P HA -0.182 nan 4.420 nan 0.000 0.221 144 P C 1.264 178.931 177.300 0.612 0.000 1.145 144 P CA 1.714 65.102 63.100 0.480 0.000 0.795 144 P CB -0.371 31.547 31.700 0.363 0.000 0.775 145 W N 0.362 121.848 121.300 0.310 0.000 2.468 145 W HA -0.038 4.622 4.660 -0.000 0.000 0.262 145 W C 2.151 178.762 176.519 0.154 0.000 1.241 145 W CA 0.604 58.102 57.345 0.255 0.000 1.232 145 W CB -1.185 28.478 29.460 0.338 0.000 1.124 145 W HN 0.009 nan 8.180 nan 0.000 0.597 146 K N 0.444 121.059 120.400 0.358 0.000 2.097 146 K HA -0.014 4.306 4.320 0.000 0.000 0.205 146 K C 1.818 178.406 176.600 -0.020 0.000 1.050 146 K CA 2.084 58.475 56.287 0.173 0.000 0.938 146 K CB -0.554 32.024 32.500 0.131 0.000 0.718 146 K HN 0.072 nan 8.250 nan 0.000 0.442 147 G N -0.034 108.690 108.800 -0.126 0.000 2.163 147 G HA2 -0.235 3.725 3.960 0.000 0.000 0.213 147 G HA3 -0.235 3.725 3.960 0.000 0.000 0.213 147 G C -0.525 174.116 174.900 -0.432 0.000 0.991 147 G CA 0.233 44.871 45.100 -0.770 0.000 0.653 147 G HN 0.315 nan 8.290 nan 0.000 0.518 148 K N 0.527 120.958 120.400 0.051 0.000 2.201 148 K HA 0.437 4.757 4.320 0.000 0.000 0.278 148 K C 1.306 178.111 176.600 0.341 0.000 1.027 148 K CA -0.572 55.830 56.287 0.192 0.000 0.909 148 K CB 1.113 33.786 32.500 0.289 0.000 1.062 148 K HN 0.125 nan 8.250 nan 0.000 0.465 149 K N 1.281 121.870 120.400 0.315 0.000 2.147 149 K HA -0.159 4.161 4.320 0.000 0.000 0.205 149 K C 0.721 177.389 176.600 0.112 0.000 1.049 149 K CA 1.334 57.782 56.287 0.269 0.000 0.936 149 K CB 0.078 32.702 32.500 0.206 0.000 0.722 149 K HN 0.501 nan 8.250 nan 0.000 0.446 150 D N -0.128 120.261 120.400 -0.018 0.000 2.309 150 D HA -0.113 4.527 4.640 0.000 0.000 0.212 150 D C 0.368 176.361 176.300 -0.511 0.000 0.968 150 D CA 1.049 54.864 54.000 -0.309 0.000 0.882 150 D CB 0.063 40.562 40.800 -0.502 0.000 0.918 150 D HN 0.151 nan 8.370 nan 0.000 0.503 151 F N -1.398 118.652 119.950 0.167 0.000 2.805 151 F HA 0.407 4.934 4.527 0.000 0.000 0.317 151 F C 1.549 177.525 175.800 0.293 0.000 1.146 151 F CA -0.250 57.889 58.000 0.232 0.000 1.265 151 F CB 0.974 40.071 39.000 0.160 0.000 0.992 151 F HN -0.050 nan 8.300 nan 0.000 0.511 152 G N -0.720 108.278 108.800 0.330 0.000 2.179 152 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 152 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 152 G C -0.015 175.042 174.900 0.261 0.000 0.990 152 G CA -0.513 44.741 45.100 0.257 0.000 0.646 152 G HN 0.340 nan 8.290 nan 0.000 0.517 153 W N 3.630 125.020 121.300 0.150 0.000 2.303 153 W HA 0.616 5.276 4.660 0.000 0.000 0.318 153 W C 0.200 176.760 176.519 0.068 0.000 1.362 153 W CA -0.252 57.163 57.345 0.117 0.000 1.234 153 W CB 0.638 30.176 29.460 0.130 0.000 1.248 153 W HN -0.057 nan 8.180 nan 0.000 0.546 154 K N 5.108 125.085 120.400 -0.705 0.000 2.138 154 K HA 0.149 4.469 4.320 0.000 0.000 0.263 154 K C -0.684 175.103 176.600 -1.355 0.000 0.965 154 K CA -1.122 54.725 56.287 -0.734 0.000 0.868 154 K CB 1.534 33.796 32.500 -0.397 0.000 1.083 154 K HN 0.537 nan 8.250 nan 0.000 0.443 155 E N 0.168 119.795 120.200 -0.955 0.000 2.558 155 E HA 0.080 4.430 4.350 0.000 0.000 0.255 155 E C 0.909 177.223 176.600 -0.476 0.000 0.968 155 E CA 1.732 57.688 56.400 -0.740 0.000 0.939 155 E CB -0.080 29.447 29.700 -0.288 0.000 0.921 155 E HN 0.766 nan 8.360 nan 0.000 0.477 156 G N 3.008 111.620 108.800 -0.314 0.000 2.217 156 G HA2 -0.268 3.692 3.960 0.000 0.000 0.246 156 G HA3 -0.268 3.692 3.960 0.000 0.000 0.246 156 G C -0.163 174.654 174.900 -0.140 0.000 0.990 156 G CA 0.109 45.121 45.100 -0.147 0.000 0.627 156 G HN 0.449 nan 8.290 nan 0.000 0.522 157 L N 2.752 123.811 121.223 -0.273 0.000 2.399 157 L HA 0.604 4.944 4.340 0.000 0.000 0.265 157 L C -1.403 175.499 176.870 0.053 0.000 1.089 157 L CA -1.984 52.754 54.840 -0.169 0.000 0.802 157 L CB 0.657 42.562 42.059 -0.257 0.000 1.180 157 L HN -0.042 nan 8.230 nan 0.000 0.454 158 P HA 0.189 nan 4.420 nan 0.000 0.269 158 P C -1.527 175.688 177.300 -0.141 0.000 1.215 158 P CA -0.249 62.658 63.100 -0.322 0.000 0.780 158 P CB 0.557 31.570 31.700 -1.145 0.000 0.898 159 N N -0.780 117.794 118.700 -0.211 0.000 2.972 159 N HA 0.124 4.864 4.740 0.000 0.000 0.262 159 N C 0.644 176.089 175.510 -0.109 0.000 1.478 159 N CA -0.843 52.128 53.050 -0.132 0.000 0.841 159 N CB 0.305 38.630 38.487 -0.270 0.000 1.512 159 N HN 0.388 nan 8.380 nan 0.000 0.548 160 Q N -1.025 118.773 119.800 -0.003 0.000 2.436 160 Q HA -0.048 4.292 4.340 0.000 0.000 0.209 160 Q C 0.829 176.810 176.000 -0.032 0.000 0.965 160 Q CA 0.938 56.745 55.803 0.007 0.000 0.910 160 Q CB -0.260 28.514 28.738 0.059 0.000 0.980 160 Q HN 0.671 nan 8.270 nan 0.000 0.491 161 Q N 0.811 120.586 119.800 -0.043 0.000 2.077 161 Q HA -0.196 4.144 4.340 0.000 0.000 0.206 161 Q C 1.985 177.981 176.000 -0.007 0.000 0.989 161 Q CA 1.709 57.491 55.803 -0.034 0.000 0.853 161 Q CB 0.024 28.723 28.738 -0.066 0.000 0.907 161 Q HN 0.509 nan 8.270 nan 0.000 0.418 162 E N 0.541 120.748 120.200 0.012 0.000 2.047 162 E HA -0.170 4.180 4.350 0.000 0.000 0.191 162 E C 1.676 178.324 176.600 0.081 0.000 0.987 162 E CA 1.004 57.432 56.400 0.047 0.000 0.799 162 E CB -0.052 29.685 29.700 0.062 0.000 0.752 162 E HN 0.379 nan 8.360 nan 0.000 0.449 163 D N 0.443 120.901 120.400 0.096 0.000 2.178 163 D HA -0.112 4.528 4.640 0.000 0.000 0.201 163 D C 2.122 178.381 176.300 -0.069 0.000 0.980 163 D CA 0.571 54.645 54.000 0.123 0.000 0.842 163 D CB -0.070 40.773 40.800 0.073 0.000 0.948 163 D HN 0.016 nan 8.370 nan 0.000 0.472 164 V N 1.320 121.167 119.914 -0.112 0.000 2.261 164 V HA -0.231 3.889 4.120 0.000 0.000 0.246 164 V C 2.545 178.638 176.094 -0.001 0.000 1.047 164 V CA 1.556 63.805 62.300 -0.086 0.000 1.015 164 V CB -0.435 31.386 31.823 -0.003 0.000 0.642 164 V HN 0.163 nan 8.190 nan 0.000 0.446 165 K N 0.287 120.701 120.400 0.023 0.000 2.063 165 K HA -0.309 4.011 4.320 0.000 0.000 0.208 165 K C 2.256 178.892 176.600 0.060 0.000 1.048 165 K CA 2.185 58.496 56.287 0.040 0.000 0.928 165 K CB -0.147 32.374 32.500 0.036 0.000 0.713 165 K HN 0.285 nan 8.250 nan 0.000 0.442 166 K N 1.070 121.525 120.400 0.090 0.000 2.026 166 K HA -0.157 4.163 4.320 0.000 0.000 0.208 166 K C 2.053 178.751 176.600 0.163 0.000 1.048 166 K CA 1.260 57.627 56.287 0.133 0.000 0.929 166 K CB -0.508 32.109 32.500 0.195 0.000 0.713 166 K HN 0.175 nan 8.250 nan 0.000 0.439 167 L N 1.010 122.337 121.223 0.172 0.000 2.083 167 L HA -0.153 4.187 4.340 0.000 0.000 0.209 167 L C 1.706 178.623 176.870 0.078 0.000 1.083 167 L CA 1.801 56.720 54.840 0.131 0.000 0.752 167 L CB -0.431 41.567 42.059 -0.103 0.000 0.899 167 L HN 0.106 nan 8.230 nan 0.000 0.433 168 K N 0.015 120.449 120.400 0.056 0.000 2.032 168 K HA -0.215 4.105 4.320 0.000 0.000 0.209 168 K C 1.977 178.605 176.600 0.048 0.000 1.048 168 K CA 2.101 58.417 56.287 0.049 0.000 0.927 168 K CB -0.456 32.072 32.500 0.046 0.000 0.712 168 K HN 0.552 nan 8.250 nan 0.000 0.441 169 E N 0.594 120.826 120.200 0.053 0.000 2.077 169 E HA -0.119 4.231 4.350 0.000 0.000 0.193 169 E C 2.195 178.821 176.600 0.044 0.000 0.989 169 E CA 1.152 57.578 56.400 0.045 0.000 0.800 169 E CB -0.167 29.558 29.700 0.043 0.000 0.746 169 E HN 0.279 nan 8.360 nan 0.000 0.452 170 M N 0.514 120.149 119.600 0.058 0.000 2.086 170 M HA -0.148 4.332 4.480 0.000 0.000 0.261 170 M C 2.567 178.895 176.300 0.047 0.000 1.067 170 M CA 1.531 56.864 55.300 0.054 0.000 1.116 170 M CB -0.322 32.327 32.600 0.081 0.000 1.348 170 M HN 0.120 nan 8.290 nan 0.000 0.407 171 A N -0.382 122.468 122.820 0.051 0.000 1.969 171 A HA -0.148 4.172 4.320 0.000 0.000 0.218 171 A C 2.157 179.753 177.584 0.020 0.000 1.169 171 A CA 1.443 53.502 52.037 0.036 0.000 0.635 171 A CB -0.525 18.495 19.000 0.034 0.000 0.810 171 A HN 0.425 nan 8.150 nan 0.000 0.445 172 E N -0.104 120.109 120.200 0.022 0.000 2.076 172 E HA -0.096 4.254 4.350 0.000 0.000 0.190 172 E C 1.738 178.351 176.600 0.021 0.000 0.979 172 E CA 0.529 56.938 56.400 0.016 0.000 0.807 172 E CB -0.099 29.615 29.700 0.024 0.000 0.761 172 E HN 0.371 nan 8.360 nan 0.000 0.454 173 R N -0.584 119.931 120.500 0.024 0.000 2.323 173 R HA 0.038 4.378 4.340 0.000 0.000 0.198 173 R C 1.297 177.609 176.300 0.020 0.000 0.988 173 R CA 0.754 56.867 56.100 0.022 0.000 1.041 173 R CB -0.109 30.203 30.300 0.020 0.000 0.926 173 R HN 0.313 nan 8.270 nan 0.000 0.476 174 G N 1.483 110.296 108.800 0.021 0.000 2.132 174 G HA2 -0.303 3.657 3.960 0.000 0.000 0.234 174 G HA3 -0.303 3.657 3.960 0.000 0.000 0.234 174 G C 0.357 175.270 174.900 0.021 0.000 0.989 174 G CA 0.600 45.712 45.100 0.020 0.000 0.676 174 G HN 0.473 nan 8.290 nan 0.000 0.522 175 T N 0.203 114.770 114.554 0.022 0.000 2.928 175 T HA 0.497 4.847 4.350 0.000 0.000 0.305 175 T C -1.490 173.227 174.700 0.027 0.000 1.035 175 T CA -0.654 61.457 62.100 0.018 0.000 1.145 175 T CB 1.159 70.033 68.868 0.009 0.000 0.963 175 T HN 0.116 nan 8.240 nan 0.000 0.545 176 P HA 0.032 nan 4.420 nan 0.000 0.266 176 P C 1.282 178.616 177.300 0.057 0.000 1.193 176 P CA -0.408 62.712 63.100 0.034 0.000 0.770 176 P CB 0.347 32.057 31.700 0.017 0.000 0.836 177 V N 2.400 122.368 119.914 0.091 0.000 2.324 177 V HA -0.275 3.845 4.120 0.000 0.000 0.250 177 V C 1.783 178.009 176.094 0.221 0.000 1.060 177 V CA 2.139 64.533 62.300 0.157 0.000 1.042 177 V CB -1.315 30.610 31.823 0.169 0.000 0.650 177 V HN 0.599 nan 8.190 nan 0.000 0.450 178 E N 0.306 120.573 120.200 0.112 0.000 2.268 178 E HA -0.173 4.177 4.350 0.000 0.000 0.195 178 E C 1.848 178.366 176.600 -0.138 0.000 0.995 178 E CA 0.886 57.212 56.400 -0.122 0.000 0.836 178 E CB -0.311 29.283 29.700 -0.177 0.000 0.763 178 E HN 0.684 nan 8.360 nan 0.000 0.491 179 E N 0.465 120.634 120.200 -0.051 0.000 2.479 179 E HA 0.081 4.431 4.350 0.000 0.000 0.193 179 E C 0.074 176.633 176.600 -0.068 0.000 1.049 179 E CA -0.114 56.243 56.400 -0.071 0.000 0.870 179 E CB 0.243 29.911 29.700 -0.053 0.000 0.944 179 E HN 0.100 nan 8.360 nan 0.000 0.492 180 R N 1.349 121.856 120.500 0.011 0.000 3.570 180 R HA 0.183 4.523 4.340 0.000 0.000 0.233 180 R C -0.885 175.445 176.300 0.050 0.000 1.492 180 R CA -0.181 55.949 56.100 0.051 0.000 1.504 180 R CB 0.522 30.942 30.300 0.201 0.000 1.314 180 R HN -0.109 nan 8.270 nan 0.000 0.687 181 V N 3.269 123.057 119.914 -0.209 0.000 2.364 181 V HA 0.287 4.407 4.120 0.000 0.000 0.272 181 V C 0.126 175.906 176.094 -0.524 0.000 1.036 181 V CA -0.131 62.051 62.300 -0.196 0.000 0.880 181 V CB 0.421 32.132 31.823 -0.187 0.000 0.991 181 V HN 0.424 nan 8.190 nan 0.000 0.460 182 F N 2.134 121.914 119.950 -0.283 0.000 2.283 182 F HA 0.709 5.236 4.527 -0.000 0.000 0.190 182 F C 1.819 177.446 175.800 -0.288 0.000 1.255 182 F CA 0.924 58.637 58.000 -0.478 0.000 1.215 182 F CB -0.603 38.136 39.000 -0.435 0.000 1.703 182 F HN 0.697 nan 8.300 nan 0.000 0.386 183 G N 0.696 109.390 108.800 -0.176 0.000 2.596 183 G HA2 -0.297 3.663 3.960 0.000 0.000 0.304 183 G HA3 -0.297 3.663 3.960 0.000 0.000 0.304 183 G C 0.055 174.677 174.900 -0.463 0.000 1.189 183 G CA 0.089 44.727 45.100 -0.770 0.000 0.986 183 G HN 0.436 nan 8.290 nan 0.000 0.548 184 K N 2.894 123.139 120.400 -0.258 0.000 2.489 184 K HA 0.334 4.654 4.320 0.000 0.000 0.278 184 K C 1.566 178.107 176.600 -0.098 0.000 1.000 184 K CA 1.602 57.868 56.287 -0.035 0.000 1.012 184 K CB -0.124 32.380 32.500 0.008 0.000 0.903 184 K HN 2.250 nan 8.250 nan 0.000 0.485 185 G N 3.084 111.744 108.800 -0.234 0.000 2.184 185 G HA2 -0.213 3.747 3.960 0.000 0.000 0.264 185 G HA3 -0.213 3.747 3.960 0.000 0.000 0.264 185 G C 0.077 174.489 174.900 -0.814 0.000 0.975 185 G CA 0.369 45.205 45.100 -0.440 0.000 0.642 185 G HN 0.777 nan 8.290 nan 0.000 0.536 186 H N -1.701 117.041 119.070 -0.547 0.000 2.834 186 H HA 0.567 5.123 4.556 0.000 0.000 0.369 186 H C -0.759 174.006 175.328 -0.938 0.000 1.174 186 H CA -0.608 55.146 56.048 -0.489 0.000 1.165 186 H CB 1.360 31.111 29.762 -0.018 0.000 1.820 186 H HN 0.119 nan 8.280 nan 0.000 0.558 187 Y N 0.741 120.890 120.300 -0.251 0.000 2.578 187 Y HA 0.281 4.832 4.550 0.000 0.000 0.317 187 Y C -0.124 175.676 175.900 -0.167 0.000 0.940 187 Y CA -0.207 57.456 58.100 -0.729 0.000 1.174 187 Y CB 0.462 38.407 38.460 -0.858 0.000 1.198 187 Y HN 0.132 nan 8.280 nan 0.000 0.597 188 L N 1.648 122.898 121.223 0.045 0.000 2.265 188 L HA 0.507 4.847 4.340 0.000 0.000 0.289 188 L C 0.242 177.368 176.870 0.426 0.000 1.033 188 L CA -0.678 54.115 54.840 -0.079 0.000 0.814 188 L CB 1.077 42.715 42.059 -0.702 0.000 1.203 188 L HN 0.243 nan 8.230 nan 0.000 0.423 189 R N 3.988 124.819 120.500 0.551 0.000 2.590 189 R HA 0.202 4.542 4.340 0.000 0.000 0.274 189 R C -2.141 174.181 176.300 0.038 0.000 1.061 189 R CA -1.197 55.064 56.100 0.269 0.000 1.081 189 R CB 0.235 30.635 30.300 0.167 0.000 0.984 189 R HN 0.363 nan 8.270 nan 0.000 0.448 190 P HA 0.106 nan 4.420 nan 0.000 0.278 190 P C -0.651 176.450 177.300 -0.333 0.000 1.258 190 P CA -0.435 62.493 63.100 -0.286 0.000 0.811 190 P CB 0.956 32.400 31.700 -0.426 0.000 1.063 191 S N 0.210 115.791 115.700 -0.199 0.000 2.600 191 S HA 0.155 4.625 4.470 0.000 0.000 0.265 191 S C 0.917 175.455 174.600 -0.104 0.000 1.325 191 S CA -0.436 57.712 58.200 -0.087 0.000 1.002 191 S CB -0.029 63.258 63.200 0.144 0.000 0.921 191 S HN 0.470 nan 8.310 nan 0.000 0.554 192 F N 1.210 121.074 119.950 -0.144 0.000 2.044 192 F HA 0.156 4.683 4.527 0.000 0.000 0.287 192 F C 0.499 176.185 175.800 -0.190 0.000 1.155 192 F CA 0.553 58.424 58.000 -0.214 0.000 1.152 192 F CB 0.111 39.030 39.000 -0.134 0.000 1.013 192 F HN 0.244 nan 8.300 nan 0.000 0.478 193 V N 1.873 121.942 119.914 0.259 0.000 2.347 193 V HA 0.277 4.397 4.120 0.000 0.000 0.280 193 V C -0.728 175.347 176.094 -0.032 0.000 1.021 193 V CA -0.374 61.946 62.300 0.033 0.000 0.847 193 V CB 0.949 32.762 31.823 -0.017 0.000 0.990 193 V HN 0.304 nan 8.190 nan 0.000 0.444 194 Q N 4.439 124.127 119.800 -0.187 0.000 2.292 194 Q HA 0.551 4.891 4.340 0.000 0.000 0.270 194 Q C -1.934 173.831 176.000 -0.391 0.000 1.024 194 Q CA -0.557 55.166 55.803 -0.132 0.000 0.768 194 Q CB 1.604 30.388 28.738 0.076 0.000 1.250 194 Q HN 0.617 nan 8.270 nan 0.000 0.447 195 F N 3.319 123.251 119.950 -0.030 0.000 2.385 195 F HA 0.346 4.873 4.527 0.000 0.000 0.360 195 F C -0.754 174.980 175.800 -0.111 0.000 1.122 195 F CA -0.599 57.349 58.000 -0.087 0.000 1.090 195 F CB 0.801 39.761 39.000 -0.067 0.000 1.150 195 F HN 0.493 nan 8.300 nan 0.000 0.472 196 Y N 3.649 123.885 120.300 -0.108 0.000 2.334 196 Y HA 0.425 4.975 4.550 -0.000 0.000 0.336 196 Y C 0.468 176.323 175.900 -0.075 0.000 0.960 196 Y CA -0.996 57.038 58.100 -0.109 0.000 1.164 196 Y CB 0.728 39.105 38.460 -0.139 0.000 1.155 196 Y HN 0.573 nan 8.280 nan 0.000 0.478 197 R N 2.295 122.749 120.500 -0.077 0.000 3.333 197 R HA -0.235 4.105 4.340 0.000 0.000 0.256 197 R C -0.920 175.388 176.300 0.014 0.000 1.010 197 R CA 0.533 56.628 56.100 -0.009 0.000 0.680 197 R CB -2.315 28.037 30.300 0.086 0.000 1.102 197 R HN 0.447 nan 8.270 nan 0.000 0.440 198 C N -0.344 118.959 119.300 0.006 0.000 2.407 198 C HA 0.716 5.176 4.460 0.000 0.000 0.366 198 C C 0.782 175.761 174.990 -0.017 0.000 1.213 198 C CA -0.737 58.291 59.018 0.017 0.000 2.011 198 C CB 1.853 29.640 27.740 0.079 0.000 2.306 198 C HN 0.553 nan 8.230 nan 0.000 0.527 199 R N 1.371 121.856 120.500 -0.024 0.000 2.564 199 R HA 0.303 4.643 4.340 0.000 0.000 0.284 199 R C -1.415 174.857 176.300 -0.047 0.000 1.031 199 R CA -0.239 55.844 56.100 -0.027 0.000 0.904 199 R CB 0.737 31.035 30.300 -0.004 0.000 1.199 199 R HN 0.945 nan 8.270 nan 0.000 0.443 200 N N 1.437 120.104 118.700 -0.055 0.000 2.643 200 N HA -0.129 4.611 4.740 0.000 0.000 0.267 200 N C -1.472 173.969 175.510 -0.115 0.000 1.158 200 N CA 0.670 53.682 53.050 -0.064 0.000 0.684 200 N CB -0.987 37.477 38.487 -0.038 0.000 0.879 200 N HN 0.236 nan 8.380 nan 0.000 0.553 201 V N 1.100 120.903 119.914 -0.186 0.000 2.495 201 V HA 0.642 4.762 4.120 0.000 0.000 0.298 201 V C 0.121 176.052 176.094 -0.272 0.000 1.031 201 V CA -0.875 61.217 62.300 -0.347 0.000 0.871 201 V CB 2.129 33.546 31.823 -0.676 0.000 0.988 201 V HN 0.380 nan 8.190 nan 0.000 0.432 202 L N 6.214 127.303 121.223 -0.223 0.000 2.381 202 L HA 0.789 5.130 4.340 0.000 0.000 0.274 202 L C -0.878 175.950 176.870 -0.071 0.000 0.988 202 L CA -0.136 54.634 54.840 -0.116 0.000 0.824 202 L CB 2.030 44.059 42.059 -0.050 0.000 1.263 202 L HN 0.432 nan 8.230 nan 0.000 0.410 203 V N 5.127 125.020 119.914 -0.035 0.000 2.407 203 V HA 0.644 4.764 4.120 0.000 0.000 0.291 203 V C -0.547 175.555 176.094 0.013 0.000 1.018 203 V CA -0.464 61.856 62.300 0.034 0.000 0.842 203 V CB 1.371 33.248 31.823 0.090 0.000 0.996 203 V HN 0.865 nan 8.190 nan 0.000 0.426 204 E N 3.266 123.475 120.200 0.014 0.000 2.383 204 E HA 0.724 5.074 4.350 0.000 0.000 0.275 204 E C 0.615 177.207 176.600 -0.013 0.000 0.918 204 E CA -0.235 56.164 56.400 -0.001 0.000 0.764 204 E CB 2.116 31.820 29.700 0.007 0.000 1.252 204 E HN 0.840 nan 8.360 nan 0.000 0.449 205 G N 0.902 109.685 108.800 -0.027 0.000 2.458 205 G HA2 -0.357 3.603 3.960 0.000 0.000 0.237 205 G HA3 -0.357 3.603 3.960 0.000 0.000 0.237 205 G C 0.527 175.398 174.900 -0.048 0.000 1.113 205 G CA 0.411 45.491 45.100 -0.035 0.000 0.655 205 G HN 1.310 nan 8.290 nan 0.000 0.513 206 V N -0.917 118.967 119.914 -0.050 0.000 2.924 206 V HA 0.670 4.790 4.120 0.000 0.000 0.305 206 V C 0.552 176.607 176.094 -0.065 0.000 1.073 206 V CA -0.013 62.256 62.300 -0.051 0.000 1.098 206 V CB 1.597 33.396 31.823 -0.041 0.000 1.000 206 V HN 0.525 nan 8.190 nan 0.000 0.484 207 K N 3.101 123.472 120.400 -0.049 0.000 2.185 207 K HA 0.625 4.945 4.320 0.000 0.000 0.269 207 K C -1.132 175.434 176.600 -0.056 0.000 0.987 207 K CA -0.734 55.523 56.287 -0.051 0.000 0.865 207 K CB 1.253 33.740 32.500 -0.021 0.000 1.090 207 K HN 0.808 nan 8.250 nan 0.000 0.450 208 I N 7.178 127.692 120.570 -0.093 0.000 2.362 208 I HA 0.355 4.525 4.170 0.000 0.000 0.289 208 I C -0.029 176.081 176.117 -0.011 0.000 0.994 208 I CA -0.887 60.321 61.300 -0.152 0.000 1.158 208 I CB 1.176 38.976 38.000 -0.333 0.000 1.315 208 I HN 0.572 nan 8.210 nan 0.000 0.451 209 I N 3.067 123.700 120.570 0.106 0.000 3.042 209 I HA 0.588 4.758 4.170 0.000 0.000 0.310 209 I C -0.400 175.892 176.117 0.291 0.000 1.117 209 I CA -0.873 60.535 61.300 0.180 0.000 1.003 209 I CB 2.042 40.127 38.000 0.143 0.000 1.228 209 I HN 0.491 nan 8.210 nan 0.000 0.443 210 N N 1.399 120.258 118.700 0.264 0.000 2.714 210 N HA -0.188 4.552 4.740 0.000 0.000 0.253 210 N C -0.255 175.401 175.510 0.243 0.000 1.024 210 N CA 1.063 54.236 53.050 0.205 0.000 0.726 210 N CB -1.297 37.228 38.487 0.064 0.000 0.908 210 N HN 0.787 nan 8.380 nan 0.000 0.542 211 S N 0.009 115.954 115.700 0.408 0.000 2.545 211 S HA 0.375 4.845 4.470 0.000 0.000 0.275 211 S C -1.012 173.776 174.600 0.312 0.000 1.299 211 S CA -1.457 56.977 58.200 0.390 0.000 1.048 211 S CB 1.196 64.671 63.200 0.459 0.000 0.938 211 S HN 0.008 nan 8.310 nan 0.000 0.496 212 P HA -0.040 nan 4.420 nan 0.000 0.215 212 P C 0.599 177.955 177.300 0.092 0.000 1.153 212 P CA 1.278 64.282 63.100 -0.159 0.000 0.853 212 P CB 0.203 31.325 31.700 -0.963 0.000 0.788 213 M N -4.524 115.082 119.600 0.010 0.000 1.633 213 M HA 0.239 4.719 4.480 0.000 0.000 0.562 213 M C -1.212 175.192 176.300 0.174 0.000 2.220 213 M CA -0.657 54.659 55.300 0.027 0.000 0.577 213 M CB 0.309 32.810 32.600 -0.166 0.000 4.284 213 M HN -0.402 nan 8.290 nan 0.000 0.748 214 W N 1.768 122.987 121.300 -0.135 0.000 2.223 214 W HA 0.214 4.874 4.660 -0.000 0.000 0.334 214 W C 0.855 177.371 176.519 -0.005 0.000 1.334 214 W CA -0.984 56.286 57.345 -0.126 0.000 1.246 214 W CB -0.575 28.724 29.460 -0.268 0.000 1.184 214 W HN 0.575 nan 8.180 nan 0.000 0.563 215 C N 1.955 121.389 119.300 0.224 0.000 2.576 215 C HA 0.148 4.608 4.460 0.000 0.000 0.281 215 C C 1.173 176.236 174.990 0.121 0.000 1.292 215 C CA 0.381 59.492 59.018 0.155 0.000 1.697 215 C CB -0.617 27.158 27.740 0.058 0.000 2.109 215 C HN 0.377 nan 8.230 nan 0.000 0.497 216 I N 0.382 121.034 120.570 0.137 0.000 2.382 216 I HA 0.265 4.435 4.170 0.000 0.000 0.286 216 I C -0.352 175.931 176.117 0.276 0.000 1.002 216 I CA 0.172 61.578 61.300 0.176 0.000 1.135 216 I CB 0.644 38.731 38.000 0.144 0.000 1.288 216 I HN 0.451 nan 8.210 nan 0.000 0.448 217 H N 7.615 126.793 119.070 0.180 0.000 2.448 217 H HA 0.350 4.906 4.556 0.000 0.000 0.237 217 H C -2.702 172.738 175.328 0.187 0.000 1.391 217 H CA -2.084 54.085 56.048 0.201 0.000 1.477 217 H CB 1.264 31.181 29.762 0.259 0.000 1.520 217 H HN 0.279 nan 8.280 nan 0.000 0.502 218 P HA 0.075 nan 4.420 nan 0.000 0.281 218 P C -0.737 176.520 177.300 -0.072 0.000 1.252 218 P CA -0.256 62.918 63.100 0.123 0.000 0.778 218 P CB 2.011 33.786 31.700 0.125 0.000 0.895 219 V N 5.138 124.906 119.914 -0.243 0.000 2.638 219 V HA 0.233 4.353 4.120 0.000 0.000 0.306 219 V C 0.800 176.637 176.094 -0.430 0.000 1.052 219 V CA -0.848 61.190 62.300 -0.437 0.000 0.885 219 V CB 1.275 32.574 31.823 -0.875 0.000 0.999 219 V HN 0.486 nan 8.190 nan 0.000 0.424 220 L N 2.919 123.968 121.223 -0.290 0.000 3.737 220 L HA -0.204 4.136 4.340 0.000 0.000 0.418 220 L C 0.378 177.169 176.870 -0.132 0.000 1.216 220 L CA 0.460 55.177 54.840 -0.204 0.000 0.915 220 L CB -1.204 40.711 42.059 -0.240 0.000 1.834 220 L HN 0.763 nan 8.230 nan 0.000 0.943 221 S N -0.785 114.853 115.700 -0.103 0.000 2.568 221 S HA 0.675 5.145 4.470 0.000 0.000 0.302 221 S C -0.267 174.314 174.600 -0.033 0.000 1.082 221 S CA -0.683 57.480 58.200 -0.061 0.000 1.009 221 S CB 2.965 66.131 63.200 -0.057 0.000 1.069 221 S HN 0.317 nan 8.310 nan 0.000 0.500 222 E N 1.135 121.329 120.200 -0.010 0.000 2.293 222 E HA 0.409 4.759 4.350 0.000 0.000 0.270 222 E C -1.105 175.521 176.600 0.043 0.000 0.879 222 E CA -0.563 55.862 56.400 0.041 0.000 0.756 222 E CB 0.788 30.531 29.700 0.071 0.000 1.208 222 E HN 0.581 nan 8.360 nan 0.000 0.428 223 N N 2.148 120.908 118.700 0.100 0.000 2.610 223 N HA -0.145 4.595 4.740 0.000 0.000 0.271 223 N C -2.135 173.368 175.510 -0.012 0.000 1.146 223 N CA 0.669 53.755 53.050 0.061 0.000 0.711 223 N CB -0.913 37.593 38.487 0.031 0.000 0.883 223 N HN 0.183 nan 8.380 nan 0.000 0.548 224 V N 3.871 123.780 119.914 -0.009 0.000 2.448 224 V HA 0.574 4.694 4.120 0.000 0.000 0.295 224 V C 0.795 176.869 176.094 -0.033 0.000 1.025 224 V CA -0.641 61.617 62.300 -0.070 0.000 0.859 224 V CB 1.671 33.444 31.823 -0.083 0.000 0.988 224 V HN 0.312 nan 8.190 nan 0.000 0.431 225 I N 5.751 126.288 120.570 -0.055 0.000 2.389 225 I HA 0.483 4.653 4.170 0.000 0.000 0.288 225 I C -0.883 175.219 176.117 -0.025 0.000 0.999 225 I CA -0.468 60.819 61.300 -0.023 0.000 1.129 225 I CB 1.723 39.711 38.000 -0.021 0.000 1.288 225 I HN 0.337 nan 8.210 nan 0.000 0.444 226 I N 6.989 127.564 120.570 0.008 0.000 2.382 226 I HA 0.480 4.650 4.170 0.000 0.000 0.286 226 I C -0.199 175.930 176.117 0.021 0.000 1.002 226 I CA -0.500 60.813 61.300 0.021 0.000 1.135 226 I CB 1.268 39.302 38.000 0.057 0.000 1.288 226 I HN 0.721 nan 8.210 nan 0.000 0.448 227 R N 3.449 123.949 120.500 0.000 0.000 2.668 227 R HA 0.554 4.894 4.340 0.000 0.000 0.272 227 R C -0.483 175.798 176.300 -0.032 0.000 1.019 227 R CA -0.758 55.336 56.100 -0.009 0.000 0.894 227 R CB 0.963 31.262 30.300 -0.003 0.000 1.228 227 R HN 0.490 nan 8.270 nan 0.000 0.460 228 N N -0.111 118.561 118.700 -0.047 0.000 2.725 228 N HA -0.216 4.524 4.740 0.000 0.000 0.249 228 N C -0.423 175.038 175.510 -0.082 0.000 1.103 228 N CA 1.270 54.285 53.050 -0.058 0.000 0.707 228 N CB -1.351 37.117 38.487 -0.033 0.000 1.043 228 N HN 0.646 nan 8.380 nan 0.000 0.553 229 I N -3.027 117.469 120.570 -0.124 0.000 2.793 229 I HA 0.538 4.708 4.170 0.000 0.000 0.313 229 I C 0.173 176.153 176.117 -0.228 0.000 0.998 229 I CA -0.722 60.488 61.300 -0.149 0.000 1.140 229 I CB 1.680 39.597 38.000 -0.138 0.000 1.327 229 I HN -0.036 nan 8.210 nan 0.000 0.491 230 E N 4.244 124.329 120.200 -0.192 0.000 2.199 230 E HA 0.454 4.804 4.350 0.000 0.000 0.265 230 E C -1.465 175.027 176.600 -0.180 0.000 0.882 230 E CA -0.827 55.447 56.400 -0.211 0.000 0.759 230 E CB 1.622 31.251 29.700 -0.119 0.000 1.148 230 E HN 0.545 nan 8.360 nan 0.000 0.412 231 I N 3.000 123.445 120.570 -0.210 0.000 2.359 231 I HA 0.225 4.395 4.170 0.000 0.000 0.294 231 I C -0.020 176.099 176.117 0.004 0.000 0.987 231 I CA -0.431 60.826 61.300 -0.072 0.000 1.225 231 I CB 1.265 39.279 38.000 0.022 0.000 1.366 231 I HN 0.368 nan 8.210 nan 0.000 0.466 232 S N 4.347 120.071 115.700 0.040 0.000 2.312 232 S HA 0.414 4.884 4.470 0.000 0.000 0.173 232 S C -0.801 173.872 174.600 0.122 0.000 1.488 232 S CA -0.213 58.033 58.200 0.077 0.000 1.239 232 S CB 0.240 63.477 63.200 0.062 0.000 1.215 232 S HN 0.655 nan 8.310 nan 0.000 0.438 233 S N 2.010 117.792 115.700 0.138 0.000 2.689 233 S HA 0.445 4.915 4.470 0.000 0.000 0.274 233 S C 0.127 174.802 174.600 0.125 0.000 1.176 233 S CA -0.316 58.002 58.200 0.198 0.000 1.014 233 S CB 1.092 64.433 63.200 0.235 0.000 1.071 233 S HN 0.717 nan 8.310 nan 0.000 0.478 234 T N 1.210 115.838 114.554 0.124 0.000 3.215 234 T HA 0.446 4.796 4.350 0.000 0.000 0.271 234 T C 0.917 175.472 174.700 -0.241 0.000 1.012 234 T CA -0.043 62.060 62.100 0.005 0.000 0.899 234 T CB 0.270 69.196 68.868 0.096 0.000 1.089 234 T HN 0.605 nan 8.240 nan 0.000 0.552 235 G N 2.495 110.923 108.800 -0.620 0.000 2.588 235 G HA2 0.544 4.504 3.960 0.000 0.000 0.278 235 G HA3 0.544 4.504 3.960 0.000 0.000 0.278 235 G C -2.636 171.436 174.900 -1.380 0.000 1.307 235 G CA -1.667 42.376 45.100 -1.761 0.000 1.016 235 G HN 0.216 nan 8.290 nan 0.000 0.503 236 P HA 0.128 nan 4.420 nan 0.000 0.276 236 P C -0.454 176.533 177.300 -0.521 0.000 1.235 236 P CA -0.058 62.450 63.100 -0.988 0.000 0.772 236 P CB 0.373 31.557 31.700 -0.860 0.000 0.871 237 N N 0.962 119.471 118.700 -0.320 0.000 2.708 237 N HA -0.217 4.523 4.740 0.000 0.000 0.249 237 N C -0.365 175.115 175.510 -0.050 0.000 1.097 237 N CA 0.429 53.406 53.050 -0.122 0.000 0.710 237 N CB -2.084 36.419 38.487 0.026 0.000 1.032 237 N HN 0.578 nan 8.380 nan 0.000 0.551 238 N N 1.005 119.593 118.700 -0.187 0.000 3.178 238 N HA 0.020 4.760 4.740 0.000 0.000 0.300 238 N C -0.915 174.538 175.510 -0.095 0.000 1.242 238 N CA -0.462 52.542 53.050 -0.076 0.000 1.192 238 N CB 0.285 38.714 38.487 -0.096 0.000 1.463 238 N HN 0.236 nan 8.380 nan 0.000 0.539 239 D N -0.087 120.226 120.400 -0.145 0.000 2.400 239 D HA 0.004 4.644 4.640 0.000 0.000 0.238 239 D C 1.448 177.678 176.300 -0.116 0.000 1.157 239 D CA 0.102 53.931 54.000 -0.284 0.000 0.889 239 D CB 0.885 41.267 40.800 -0.696 0.000 1.199 239 D HN 0.334 nan 8.370 nan 0.000 0.436 240 G N 0.853 109.604 108.800 -0.081 0.000 2.551 240 G HA2 0.076 4.036 3.960 0.000 0.000 0.214 240 G HA3 0.076 4.036 3.960 0.000 0.000 0.214 240 G C 0.420 175.375 174.900 0.092 0.000 1.250 240 G CA 0.149 45.311 45.100 0.105 0.000 0.825 240 G HN 0.496 nan 8.290 nan 0.000 0.549 241 I N 0.792 121.383 120.570 0.035 0.000 2.436 241 I HA 0.322 4.492 4.170 0.000 0.000 0.289 241 I C -1.759 174.304 176.117 -0.089 0.000 1.010 241 I CA -0.572 60.754 61.300 0.042 0.000 1.098 241 I CB 2.522 40.602 38.000 0.135 0.000 1.266 241 I HN 0.035 nan 8.210 nan 0.000 0.434 242 D N 7.727 128.095 120.400 -0.054 0.000 2.432 242 D HA 0.278 4.918 4.640 0.000 0.000 0.265 242 D C -2.602 173.744 176.300 0.078 0.000 1.160 242 D CA -1.164 52.753 54.000 -0.138 0.000 0.911 242 D CB 1.077 41.656 40.800 -0.369 0.000 1.052 242 D HN 0.168 nan 8.370 nan 0.000 0.508 243 P HA 0.096 nan 4.420 nan 0.000 0.275 243 P C -0.656 176.658 177.300 0.023 0.000 1.276 243 P CA -0.081 63.042 63.100 0.038 0.000 0.782 243 P CB 0.543 32.245 31.700 0.004 0.000 0.851 244 E N 2.259 122.495 120.200 0.061 0.000 2.145 244 E HA 0.284 4.634 4.350 0.000 0.000 0.262 244 E C -0.424 176.152 176.600 -0.041 0.000 0.883 244 E CA -0.554 55.871 56.400 0.042 0.000 0.748 244 E CB 0.324 30.142 29.700 0.196 0.000 1.140 244 E HN 0.257 nan 8.360 nan 0.000 0.417 245 S N 1.694 117.359 115.700 -0.059 0.000 3.631 245 S HA -0.196 4.274 4.470 0.000 0.000 0.366 245 S C -0.213 174.339 174.600 -0.080 0.000 0.993 245 S CA 0.608 58.761 58.200 -0.079 0.000 1.167 245 S CB -1.905 61.244 63.200 -0.084 0.000 0.909 245 S HN 0.562 nan 8.310 nan 0.000 0.478 246 C N 1.263 120.523 119.300 -0.066 0.000 2.358 246 C HA 0.805 5.265 4.460 0.000 0.000 0.354 246 C C 0.598 175.548 174.990 -0.066 0.000 1.183 246 C CA -0.726 58.257 59.018 -0.057 0.000 2.150 246 C CB 1.606 29.327 27.740 -0.033 0.000 2.361 246 C HN 0.685 nan 8.230 nan 0.000 0.535 247 K N 1.197 121.554 120.400 -0.070 0.000 2.468 247 K HA 0.455 4.775 4.320 0.000 0.000 0.252 247 K C -1.754 174.800 176.600 -0.077 0.000 0.932 247 K CA -0.272 55.917 56.287 -0.163 0.000 0.794 247 K CB 0.832 33.184 32.500 -0.247 0.000 1.241 247 K HN 0.709 nan 8.250 nan 0.000 0.428 248 Y N 1.326 121.672 120.300 0.076 0.000 2.908 248 Y HA -0.238 4.312 4.550 0.000 0.000 0.107 248 Y C -0.713 175.209 175.900 0.036 0.000 1.948 248 Y CA 0.818 58.950 58.100 0.053 0.000 1.029 248 Y CB -1.119 37.343 38.460 0.003 0.000 1.668 248 Y HN 0.682 nan 8.280 nan 0.000 0.326 249 M N 3.318 123.022 119.600 0.174 0.000 2.446 249 M HA 0.757 5.237 4.480 0.000 0.000 0.294 249 M C -2.000 174.359 176.300 0.098 0.000 1.158 249 M CA -1.308 54.052 55.300 0.101 0.000 0.899 249 M CB 1.670 34.306 32.600 0.061 0.000 1.687 249 M HN 0.404 nan 8.290 nan 0.000 0.455 250 L N 6.020 127.286 121.223 0.070 0.000 2.356 250 L HA 0.681 5.021 4.340 0.000 0.000 0.277 250 L C -1.939 174.967 176.870 0.060 0.000 0.996 250 L CA -0.186 54.693 54.840 0.065 0.000 0.822 250 L CB 1.705 43.794 42.059 0.051 0.000 1.256 250 L HN 0.738 nan 8.230 nan 0.000 0.413 251 I N 5.500 126.115 120.570 0.075 0.000 2.390 251 I HA 0.450 4.620 4.170 0.000 0.000 0.283 251 I C -0.645 175.529 176.117 0.096 0.000 1.016 251 I CA -0.309 61.050 61.300 0.098 0.000 1.151 251 I CB 1.311 39.391 38.000 0.134 0.000 1.293 251 I HN 0.722 nan 8.210 nan 0.000 0.458 252 E N 6.221 126.465 120.200 0.072 0.000 2.367 252 E HA 0.478 4.828 4.350 0.000 0.000 0.273 252 E C -0.683 175.934 176.600 0.030 0.000 0.903 252 E CA -0.939 55.492 56.400 0.051 0.000 0.764 252 E CB 1.731 31.449 29.700 0.029 0.000 1.252 252 E HN 0.308 nan 8.360 nan 0.000 0.446 253 K N -0.468 119.944 120.400 0.019 0.000 3.209 253 K HA -0.155 4.165 4.320 0.000 0.000 0.289 253 K C -0.558 176.016 176.600 -0.044 0.000 1.191 253 K CA 0.861 57.142 56.287 -0.010 0.000 0.851 253 K CB -2.836 29.654 32.500 -0.016 0.000 1.242 253 K HN 0.662 nan 8.250 nan 0.000 0.480 254 C N 0.616 119.888 119.300 -0.048 0.000 2.382 254 C HA 0.573 5.033 4.460 0.000 0.000 0.363 254 C C 1.063 175.864 174.990 -0.315 0.000 1.213 254 C CA -0.849 58.025 59.018 -0.240 0.000 2.363 254 C CB 1.145 28.665 27.740 -0.367 0.000 2.397 254 C HN 0.451 nan 8.230 nan 0.000 0.573 255 R N 0.607 120.810 120.500 -0.496 0.000 2.494 255 R HA 0.691 5.031 4.340 0.000 0.000 0.305 255 R C -1.814 174.173 176.300 -0.521 0.000 0.959 255 R CA -0.095 55.813 56.100 -0.319 0.000 0.864 255 R CB 0.417 30.626 30.300 -0.152 0.000 1.159 255 R HN 0.589 nan 8.270 nan 0.000 0.446 256 F N 1.946 121.907 119.950 0.018 0.000 2.540 256 F HA 0.389 4.916 4.527 -0.000 0.000 0.317 256 F C -0.463 175.358 175.800 0.035 0.000 1.104 256 F CA -0.812 57.204 58.000 0.026 0.000 0.913 256 F CB 2.394 41.416 39.000 0.038 0.000 1.170 256 F HN 0.444 nan 8.300 nan 0.000 0.450 257 D N 1.747 122.268 120.400 0.202 0.000 2.479 257 D HA 0.354 4.994 4.640 0.000 0.000 0.246 257 D C -1.040 175.337 176.300 0.128 0.000 1.336 257 D CA -0.217 53.872 54.000 0.149 0.000 0.967 257 D CB 1.394 42.259 40.800 0.108 0.000 1.275 257 D HN 0.588 nan 8.370 nan 0.000 0.577 258 T N -0.587 114.028 114.554 0.102 0.000 2.907 258 T HA 0.638 4.988 4.350 0.000 0.000 0.292 258 T C 1.092 175.776 174.700 -0.025 0.000 1.043 258 T CA -0.685 61.440 62.100 0.040 0.000 1.003 258 T CB 1.774 70.651 68.868 0.016 0.000 1.084 258 T HN 0.154 nan 8.240 nan 0.000 0.483 259 G N -0.257 108.480 108.800 -0.105 0.000 2.777 259 G HA2 0.193 4.153 3.960 0.000 0.000 0.211 259 G HA3 0.193 4.153 3.960 0.000 0.000 0.211 259 G C 0.265 174.936 174.900 -0.382 0.000 1.149 259 G CA 0.095 45.081 45.100 -0.189 0.000 0.785 259 G HN 0.801 nan 8.290 nan 0.000 0.536 260 D N -0.822 119.331 120.400 -0.413 0.000 3.224 260 D HA 0.105 4.745 4.640 0.000 0.000 0.268 260 D C -1.062 175.020 176.300 -0.363 0.000 1.310 260 D CA -0.571 53.025 54.000 -0.674 0.000 1.035 260 D CB 0.850 41.334 40.800 -0.527 0.000 1.293 260 D HN -0.160 nan 8.370 nan 0.000 0.630 261 D N 0.607 120.820 120.400 -0.312 0.000 2.458 261 D HA 0.072 4.712 4.640 0.000 0.000 0.243 261 D C 0.830 176.975 176.300 -0.259 0.000 1.146 261 D CA 0.371 54.225 54.000 -0.243 0.000 0.877 261 D CB 1.546 42.174 40.800 -0.286 0.000 1.176 261 D HN 0.114 nan 8.370 nan 0.000 0.461 262 S N 0.801 116.356 115.700 -0.241 0.000 2.329 262 S HA -0.007 4.463 4.470 0.000 0.000 0.215 262 S C 0.943 175.278 174.600 -0.443 0.000 1.031 262 S CA 0.284 58.293 58.200 -0.318 0.000 0.985 262 S CB 0.366 63.344 63.200 -0.369 0.000 0.917 262 S HN 0.335 nan 8.310 nan 0.000 0.441 263 V N 2.922 122.583 119.914 -0.421 0.000 2.409 263 V HA 0.538 4.658 4.120 0.000 0.000 0.291 263 V C -0.935 175.008 176.094 -0.251 0.000 1.020 263 V CA -0.631 61.481 62.300 -0.313 0.000 0.848 263 V CB 1.467 33.130 31.823 -0.266 0.000 0.990 263 V HN 0.193 nan 8.190 nan 0.000 0.430 264 V N 5.238 124.995 119.914 -0.263 0.000 2.525 264 V HA 0.581 4.701 4.120 0.000 0.000 0.299 264 V C -0.453 175.497 176.094 -0.241 0.000 1.034 264 V CA -0.611 61.515 62.300 -0.290 0.000 0.863 264 V CB 1.797 33.360 31.823 -0.433 0.000 0.999 264 V HN 0.687 nan 8.190 nan 0.000 0.423 265 I N 4.700 125.156 120.570 -0.190 0.000 2.321 265 I HA 0.539 4.709 4.170 0.000 0.000 0.291 265 I C 0.201 176.222 176.117 -0.160 0.000 0.998 265 I CA -0.066 61.148 61.300 -0.143 0.000 1.227 265 I CB 1.141 39.082 38.000 -0.098 0.000 1.368 265 I HN 0.646 nan 8.210 nan 0.000 0.466 266 K N 3.482 123.803 120.400 -0.133 0.000 2.409 266 K HA 0.711 5.031 4.320 0.000 0.000 0.252 266 K C -0.407 176.141 176.600 -0.087 0.000 1.036 266 K CA -0.830 55.386 56.287 -0.120 0.000 0.871 266 K CB 2.108 34.547 32.500 -0.102 0.000 1.374 266 K HN 0.553 nan 8.250 nan 0.000 0.459 267 S N -0.810 114.840 115.700 -0.084 0.000 2.665 267 S HA 0.402 4.872 4.470 0.000 0.000 0.226 267 S C -0.048 174.512 174.600 -0.067 0.000 0.773 267 S CA -0.332 57.818 58.200 -0.084 0.000 1.041 267 S CB 0.254 63.369 63.200 -0.141 0.000 1.570 267 S HN 1.184 nan 8.310 nan 0.000 0.470 268 G N 1.530 110.317 108.800 -0.021 0.000 2.712 268 G HA2 -0.056 3.904 3.960 0.000 0.000 0.686 268 G HA3 -0.056 3.904 3.960 0.000 0.000 0.686 268 G C -0.794 174.088 174.900 -0.030 0.000 1.321 268 G CA -0.619 44.476 45.100 -0.008 0.000 0.813 268 G HN 0.770 nan 8.290 nan 0.000 0.599 269 R N 1.245 121.737 120.500 -0.013 0.000 2.445 269 R HA 0.524 4.864 4.340 0.000 0.000 0.308 269 R C 0.738 177.013 176.300 -0.041 0.000 0.961 269 R CA 0.244 56.331 56.100 -0.022 0.000 0.862 269 R CB 0.708 31.015 30.300 0.013 0.000 1.144 269 R HN 0.795 nan 8.270 nan 0.000 0.447 270 D N 2.126 122.485 120.400 -0.069 0.000 3.417 270 D HA -0.356 4.284 4.640 0.000 0.000 0.163 270 D C 1.049 177.253 176.300 -0.160 0.000 1.070 270 D CA 1.901 55.830 54.000 -0.117 0.000 1.047 270 D CB -1.102 39.655 40.800 -0.072 0.000 0.514 270 D HN 0.625 nan 8.370 nan 0.000 0.532 271 A N 0.190 122.916 122.820 -0.157 0.000 1.908 271 A HA -0.217 4.103 4.320 0.000 0.000 0.218 271 A C 1.904 179.440 177.584 -0.079 0.000 1.181 271 A CA 2.989 54.939 52.037 -0.144 0.000 0.627 271 A CB -0.713 18.231 19.000 -0.094 0.000 0.818 271 A HN 0.563 nan 8.150 nan 0.000 0.445 272 D N -0.975 119.398 120.400 -0.044 0.000 2.097 272 D HA -0.020 4.620 4.640 0.000 0.000 0.197 272 D C 2.071 178.358 176.300 -0.021 0.000 0.984 272 D CA 1.575 55.567 54.000 -0.013 0.000 0.826 272 D CB -0.392 40.416 40.800 0.012 0.000 0.973 272 D HN 0.327 nan 8.370 nan 0.000 0.460 273 G N -0.064 108.713 108.800 -0.039 0.000 2.418 273 G HA2 -0.276 3.684 3.960 0.000 0.000 0.217 273 G HA3 -0.276 3.684 3.960 0.000 0.000 0.217 273 G C 1.721 176.583 174.900 -0.064 0.000 1.158 273 G CA 0.490 45.559 45.100 -0.051 0.000 0.771 273 G HN 0.216 nan 8.290 nan 0.000 0.545 274 R N -0.216 120.232 120.500 -0.086 0.000 2.092 274 R HA 0.027 4.367 4.340 0.000 0.000 0.231 274 R C 2.628 178.903 176.300 -0.042 0.000 1.119 274 R CA 1.005 57.058 56.100 -0.079 0.000 0.970 274 R CB -0.307 29.913 30.300 -0.134 0.000 0.864 274 R HN 0.299 nan 8.270 nan 0.000 0.440 275 R N 1.200 121.678 120.500 -0.037 0.000 2.080 275 R HA -0.146 4.194 4.340 0.000 0.000 0.236 275 R C 2.105 178.404 176.300 -0.001 0.000 1.137 275 R CA 1.672 57.765 56.100 -0.011 0.000 0.943 275 R CB -0.251 30.047 30.300 -0.003 0.000 0.846 275 R HN 0.166 nan 8.270 nan 0.000 0.431 276 I N 0.049 120.617 120.570 -0.003 0.000 2.286 276 I HA -0.032 4.138 4.170 0.000 0.000 0.245 276 I C 1.317 177.432 176.117 -0.005 0.000 1.104 276 I CA 0.984 62.286 61.300 0.003 0.000 1.397 276 I CB -0.338 37.666 38.000 0.006 0.000 1.072 276 I HN 0.562 nan 8.210 nan 0.000 0.417 277 G N 1.935 110.724 108.800 -0.018 0.000 2.356 277 G HA2 -0.224 3.736 3.960 0.000 0.000 0.296 277 G HA3 -0.224 3.736 3.960 0.000 0.000 0.296 277 G C -0.074 174.818 174.900 -0.014 0.000 1.022 277 G CA 0.178 45.268 45.100 -0.016 0.000 0.961 277 G HN 0.217 nan 8.290 nan 0.000 0.510 278 V N 1.934 121.828 119.914 -0.033 0.000 2.409 278 V HA 0.539 4.659 4.120 0.000 0.000 0.291 278 V C -1.441 174.613 176.094 -0.067 0.000 1.020 278 V CA -1.617 60.662 62.300 -0.035 0.000 0.848 278 V CB 2.146 33.948 31.823 -0.035 0.000 0.990 278 V HN 0.280 nan 8.190 nan 0.000 0.430 279 P HA 0.270 nan 4.420 nan 0.000 0.279 279 P C -0.332 176.912 177.300 -0.093 0.000 1.252 279 P CA -0.390 62.645 63.100 -0.108 0.000 0.811 279 P CB 1.102 32.777 31.700 -0.040 0.000 1.035 280 S N 0.739 116.373 115.700 -0.110 0.000 2.499 280 S HA 0.289 4.759 4.470 0.000 0.000 0.275 280 S C 0.039 174.586 174.600 -0.089 0.000 1.257 280 S CA -0.265 57.882 58.200 -0.089 0.000 1.050 280 S CB -0.278 62.872 63.200 -0.083 0.000 0.937 280 S HN 0.498 nan 8.310 nan 0.000 0.490 281 E N 1.794 121.935 120.200 -0.098 0.000 2.412 281 E HA 0.411 4.761 4.350 0.000 0.000 0.279 281 E C -1.503 175.027 176.600 -0.117 0.000 0.984 281 E CA -1.173 55.131 56.400 -0.160 0.000 0.788 281 E CB 0.374 29.947 29.700 -0.213 0.000 1.277 281 E HN 0.405 nan 8.360 nan 0.000 0.455 282 Y N 0.243 120.495 120.300 -0.079 0.000 3.018 282 Y HA -0.158 4.392 4.550 0.000 0.000 0.181 282 Y C -0.735 175.167 175.900 0.003 0.000 1.542 282 Y CA 0.258 58.328 58.100 -0.049 0.000 0.975 282 Y CB -1.343 37.007 38.460 -0.184 0.000 1.379 282 Y HN 0.461 nan 8.280 nan 0.000 0.423 283 I N 1.835 122.475 120.570 0.117 0.000 2.362 283 I HA 0.375 4.545 4.170 0.000 0.000 0.289 283 I C -0.120 176.066 176.117 0.115 0.000 0.994 283 I CA -1.036 60.324 61.300 0.100 0.000 1.158 283 I CB 1.534 39.564 38.000 0.051 0.000 1.315 283 I HN 0.186 nan 8.210 nan 0.000 0.451 284 L N 8.191 129.483 121.223 0.115 0.000 2.305 284 L HA 0.598 4.938 4.340 0.000 0.000 0.284 284 L C -0.784 176.138 176.870 0.087 0.000 1.013 284 L CA -0.320 54.581 54.840 0.101 0.000 0.819 284 L CB 1.624 43.740 42.059 0.096 0.000 1.227 284 L HN 0.313 nan 8.230 nan 0.000 0.417 285 V N 6.185 126.151 119.914 0.087 0.000 2.380 285 V HA 0.656 4.776 4.120 0.000 0.000 0.286 285 V C -0.443 175.691 176.094 0.068 0.000 1.015 285 V CA -0.571 61.783 62.300 0.089 0.000 0.834 285 V CB 1.178 33.064 31.823 0.105 0.000 1.009 285 V HN 0.882 nan 8.190 nan 0.000 0.428 286 R N 2.144 122.676 120.500 0.053 0.000 2.668 286 R HA 0.622 4.962 4.340 0.000 0.000 0.272 286 R C -1.005 175.301 176.300 0.010 0.000 1.019 286 R CA -0.765 55.346 56.100 0.018 0.000 0.894 286 R CB 1.660 31.967 30.300 0.012 0.000 1.228 286 R HN 0.428 nan 8.270 nan 0.000 0.460 287 D N 0.376 120.763 120.400 -0.023 0.000 2.772 287 D HA -0.157 4.483 4.640 0.000 0.000 0.233 287 D C -0.875 175.416 176.300 -0.016 0.000 1.143 287 D CA 0.999 54.982 54.000 -0.029 0.000 0.700 287 D CB -0.860 39.930 40.800 -0.017 0.000 1.076 287 D HN 0.637 nan 8.370 nan 0.000 0.430 288 N N 0.239 118.931 118.700 -0.013 0.000 2.472 288 N HA 0.568 5.308 4.740 0.000 0.000 0.289 288 N C -0.252 175.244 175.510 -0.024 0.000 1.156 288 N CA -0.556 52.526 53.050 0.054 0.000 0.940 288 N CB 1.931 40.548 38.487 0.217 0.000 1.200 288 N HN 0.078 nan 8.380 nan 0.000 0.511 289 L N 1.299 122.559 121.223 0.061 0.000 2.349 289 L HA 0.461 4.801 4.340 0.000 0.000 0.278 289 L C -1.326 175.648 176.870 0.174 0.000 0.996 289 L CA -0.669 54.188 54.840 0.027 0.000 0.825 289 L CB 1.549 43.613 42.059 0.008 0.000 1.243 289 L HN 0.189 nan 8.230 nan 0.000 0.412 290 V N 6.975 126.968 119.914 0.131 0.000 2.378 290 V HA 0.489 4.609 4.120 0.000 0.000 0.288 290 V C -0.078 176.114 176.094 0.164 0.000 1.016 290 V CA -0.305 62.139 62.300 0.240 0.000 0.840 290 V CB 1.438 33.451 31.823 0.317 0.000 0.994 290 V HN 0.602 nan 8.190 nan 0.000 0.431 291 I N 4.201 124.857 120.570 0.143 0.000 2.464 291 I HA 0.517 4.687 4.170 0.000 0.000 0.277 291 I C -0.125 176.059 176.117 0.112 0.000 1.040 291 I CA 0.051 61.416 61.300 0.108 0.000 1.153 291 I CB 1.522 39.568 38.000 0.077 0.000 1.274 291 I HN 0.604 nan 8.210 nan 0.000 0.469 292 S N 4.202 119.970 115.700 0.113 0.000 2.461 292 S HA 0.152 4.622 4.470 0.000 0.000 0.245 292 S C 0.279 174.936 174.600 0.095 0.000 1.039 292 S CA -0.473 57.791 58.200 0.107 0.000 1.077 292 S CB 1.273 64.546 63.200 0.122 0.000 1.171 292 S HN 0.622 nan 8.310 nan 0.000 0.433 293 Q N 3.759 123.610 119.800 0.084 0.000 2.124 293 Q HA 0.104 4.444 4.340 0.000 0.000 0.202 293 Q C 1.984 178.036 176.000 0.088 0.000 0.977 293 Q CA 2.454 58.303 55.803 0.076 0.000 0.850 293 Q CB -0.221 28.557 28.738 0.068 0.000 0.901 293 Q HN 0.883 nan 8.270 nan 0.000 0.429 294 A N -0.557 122.322 122.820 0.099 0.000 2.067 294 A HA 0.058 4.378 4.320 0.000 0.000 0.217 294 A C 1.252 178.932 177.584 0.160 0.000 1.156 294 A CA 0.636 52.748 52.037 0.125 0.000 0.683 294 A CB -0.427 18.635 19.000 0.104 0.000 0.808 294 A HN 0.294 nan 8.150 nan 0.000 0.455 295 S N -0.433 115.336 115.700 0.115 0.000 2.546 295 S HA 0.025 4.495 4.470 0.000 0.000 0.290 295 S C 0.777 175.484 174.600 0.177 0.000 1.290 295 S CA -0.128 58.127 58.200 0.092 0.000 1.069 295 S CB -0.146 63.089 63.200 0.059 0.000 0.846 295 S HN 0.599 nan 8.310 nan 0.000 0.495 296 H N 2.980 122.011 119.070 -0.064 0.000 2.551 296 H HA 0.275 4.831 4.556 0.000 0.000 0.266 296 H C 1.033 176.295 175.328 -0.111 0.000 0.964 296 H CA -0.017 55.986 56.048 -0.075 0.000 1.180 296 H CB 0.439 30.155 29.762 -0.076 0.000 1.408 296 H HN 0.736 nan 8.280 nan 0.000 0.563 297 G N -1.017 107.770 108.800 -0.021 0.000 2.433 297 G HA2 0.233 4.193 3.960 0.000 0.000 0.306 297 G HA3 0.233 4.193 3.960 0.000 0.000 0.306 297 G C 0.507 175.281 174.900 -0.210 0.000 1.627 297 G CA -0.294 44.720 45.100 -0.143 0.000 0.893 297 G HN 0.144 nan 8.290 nan 0.000 0.648 298 G N 0.027 108.615 108.800 -0.354 0.000 2.454 298 G HA2 0.310 4.270 3.960 0.000 0.000 0.214 298 G HA3 0.310 4.270 3.960 0.000 0.000 0.214 298 G C 0.559 175.269 174.900 -0.317 0.000 1.217 298 G CA 1.214 46.024 45.100 -0.484 0.000 0.799 298 G HN 1.135 nan 8.290 nan 0.000 0.538 299 L N 0.855 121.865 121.223 -0.356 0.000 2.319 299 L HA 0.681 5.021 4.340 0.000 0.000 0.281 299 L C -0.965 175.756 176.870 -0.248 0.000 1.005 299 L CA -0.575 54.166 54.840 -0.165 0.000 0.828 299 L CB 2.245 44.349 42.059 0.076 0.000 1.227 299 L HN -0.015 nan 8.230 nan 0.000 0.415 300 V N 5.711 125.494 119.914 -0.218 0.000 2.680 300 V HA 0.583 4.703 4.120 0.000 0.000 0.309 300 V C -0.423 175.545 176.094 -0.210 0.000 1.052 300 V CA -0.645 61.516 62.300 -0.231 0.000 0.908 300 V CB 2.100 33.779 31.823 -0.239 0.000 1.001 300 V HN 0.496 nan 8.190 nan 0.000 0.431 301 I N 3.153 123.598 120.570 -0.209 0.000 2.436 301 I HA 0.833 5.003 4.170 0.000 0.000 0.289 301 I C 0.577 176.558 176.117 -0.225 0.000 1.010 301 I CA 0.109 61.292 61.300 -0.195 0.000 1.098 301 I CB 0.748 38.652 38.000 -0.160 0.000 1.266 301 I HN 0.933 nan 8.210 nan 0.000 0.434 302 G N 4.849 113.504 108.800 -0.241 0.000 2.582 302 G HA2 -0.197 3.763 3.960 0.000 0.000 0.222 302 G HA3 -0.197 3.763 3.960 0.000 0.000 0.222 302 G C 0.458 175.144 174.900 -0.356 0.000 1.311 302 G CA 0.020 44.952 45.100 -0.281 0.000 0.915 302 G HN 0.821 nan 8.290 nan 0.000 0.528 303 S N -0.795 114.618 115.700 -0.478 0.000 2.489 303 S HA 0.122 4.592 4.470 0.000 0.000 0.228 303 S C 0.829 175.262 174.600 -0.278 0.000 0.995 303 S CA 1.618 59.510 58.200 -0.512 0.000 0.934 303 S CB 0.055 62.644 63.200 -1.019 0.000 0.771 303 S HN 0.685 nan 8.310 nan 0.000 0.522 304 E N 2.182 122.261 120.200 -0.201 0.000 1.774 304 E HA 0.236 4.586 4.350 0.000 0.000 0.265 304 E C -0.017 176.505 176.600 -0.130 0.000 1.207 304 E CA 0.008 56.342 56.400 -0.110 0.000 1.054 304 E CB 0.089 29.773 29.700 -0.026 0.000 1.074 304 E HN 0.694 nan 8.360 nan 0.000 0.433 305 M N -1.542 117.968 119.600 -0.149 0.000 2.603 305 M HA 0.360 4.840 4.480 0.000 0.000 0.380 305 M C 0.560 176.738 176.300 -0.204 0.000 1.158 305 M CA -0.171 55.019 55.300 -0.182 0.000 0.921 305 M CB 0.160 32.642 32.600 -0.197 0.000 1.417 305 M HN -0.050 nan 8.290 nan 0.000 0.523 306 S N 1.008 116.616 115.700 -0.154 0.000 2.442 306 S HA 0.052 4.522 4.470 0.000 0.000 0.236 306 S C 1.783 176.281 174.600 -0.171 0.000 1.007 306 S CA 1.432 59.544 58.200 -0.145 0.000 0.965 306 S CB -0.423 62.707 63.200 -0.116 0.000 0.773 306 S HN 0.815 nan 8.310 nan 0.000 0.504 307 G N 0.426 109.112 108.800 -0.190 0.000 2.880 307 G HA2 0.464 4.424 3.960 0.000 0.000 0.209 307 G HA3 0.464 4.424 3.960 0.000 0.000 0.209 307 G C 0.572 175.248 174.900 -0.374 0.000 1.157 307 G CA 0.178 45.162 45.100 -0.195 0.000 0.779 307 G HN 0.812 nan 8.290 nan 0.000 0.539 308 G N -1.674 106.761 108.800 -0.608 0.000 2.675 308 G HA2 0.175 4.135 3.960 0.000 0.000 0.686 308 G HA3 0.175 4.135 3.960 0.000 0.000 0.686 308 G C -1.040 173.457 174.900 -0.671 0.000 1.215 308 G CA -0.472 43.847 45.100 -1.301 0.000 0.777 308 G HN 0.892 nan 8.290 nan 0.000 0.638 309 V N 2.532 122.142 119.914 -0.507 0.000 2.623 309 V HA 0.936 5.056 4.120 0.000 0.000 0.304 309 V C 0.275 176.398 176.094 0.049 0.000 1.054 309 V CA -0.267 61.938 62.300 -0.158 0.000 0.882 309 V CB 1.767 33.506 31.823 -0.139 0.000 1.002 309 V HN 1.415 nan 8.190 nan 0.000 0.424 310 R N 2.604 123.137 120.500 0.055 0.000 2.710 310 R HA 0.598 4.938 4.340 0.000 0.000 0.270 310 R C -0.771 175.484 176.300 -0.074 0.000 1.021 310 R CA -0.932 55.202 56.100 0.056 0.000 0.889 310 R CB 1.161 31.533 30.300 0.120 0.000 1.243 310 R HN 0.453 nan 8.270 nan 0.000 0.464 311 N N -0.463 118.215 118.700 -0.036 0.000 2.708 311 N HA -0.122 4.618 4.740 0.000 0.000 0.255 311 N C -1.213 174.294 175.510 -0.005 0.000 1.046 311 N CA 0.815 53.818 53.050 -0.079 0.000 0.715 311 N CB -0.982 37.175 38.487 -0.550 0.000 0.895 311 N HN 0.411 nan 8.380 nan 0.000 0.545 312 V N 0.796 120.789 119.914 0.132 0.000 2.417 312 V HA 0.457 4.577 4.120 0.000 0.000 0.291 312 V C 0.489 176.738 176.094 0.257 0.000 1.024 312 V CA -0.736 61.648 62.300 0.141 0.000 0.861 312 V CB 2.292 34.169 31.823 0.090 0.000 0.985 312 V HN 0.043 nan 8.190 nan 0.000 0.436 313 V N 4.434 124.467 119.914 0.199 0.000 2.378 313 V HA 0.731 4.851 4.120 0.000 0.000 0.288 313 V C 0.289 176.481 176.094 0.163 0.000 1.016 313 V CA -0.513 61.909 62.300 0.204 0.000 0.840 313 V CB 1.627 33.505 31.823 0.092 0.000 0.994 313 V HN 0.943 nan 8.190 nan 0.000 0.431 314 A N 5.958 128.896 122.820 0.197 0.000 2.267 314 A HA 0.827 5.147 4.320 0.000 0.000 0.315 314 A C -0.184 177.403 177.584 0.006 0.000 1.297 314 A CA -0.605 51.517 52.037 0.142 0.000 0.865 314 A CB 0.581 19.751 19.000 0.284 0.000 1.165 314 A HN 0.809 nan 8.150 nan 0.000 0.513 315 R N 2.915 123.404 120.500 -0.020 0.000 2.628 315 R HA 0.374 4.714 4.340 0.000 0.000 0.288 315 R C -0.253 175.996 176.300 -0.084 0.000 0.980 315 R CA -0.546 55.515 56.100 -0.065 0.000 0.891 315 R CB 0.739 31.024 30.300 -0.024 0.000 1.188 315 R HN 0.848 nan 8.270 nan 0.000 0.450 316 N N 2.428 121.058 118.700 -0.116 0.000 2.740 316 N HA -0.194 4.546 4.740 0.000 0.000 0.248 316 N C -1.356 174.074 175.510 -0.134 0.000 1.062 316 N CA 0.709 53.697 53.050 -0.104 0.000 0.704 316 N CB -0.484 37.964 38.487 -0.065 0.000 0.968 316 N HN 0.644 nan 8.380 nan 0.000 0.547 317 N N -0.302 118.273 118.700 -0.207 0.000 2.489 317 N HA 0.437 5.177 4.740 0.000 0.000 0.284 317 N C -0.155 175.081 175.510 -0.457 0.000 1.158 317 N CA -0.253 52.591 53.050 -0.343 0.000 0.965 317 N CB 1.905 40.130 38.487 -0.437 0.000 1.195 317 N HN -0.121 nan 8.380 nan 0.000 0.506 318 V N 2.230 121.831 119.914 -0.522 0.000 2.487 318 V HA 0.357 4.477 4.120 0.000 0.000 0.298 318 V C -1.323 174.488 176.094 -0.472 0.000 1.028 318 V CA -0.622 61.457 62.300 -0.368 0.000 0.860 318 V CB 0.614 32.346 31.823 -0.151 0.000 0.991 318 V HN 0.495 nan 8.190 nan 0.000 0.427 319 Y N 4.667 125.004 120.300 0.062 0.000 2.328 319 Y HA 0.716 5.266 4.550 -0.000 0.000 0.336 319 Y C 0.097 176.034 175.900 0.061 0.000 0.960 319 Y CA -0.784 57.358 58.100 0.070 0.000 1.134 319 Y CB 1.823 40.336 38.460 0.089 0.000 1.166 319 Y HN 0.451 nan 8.280 nan 0.000 0.464 320 M N 3.442 123.154 119.600 0.187 0.000 2.259 320 M HA 0.305 4.785 4.480 0.000 0.000 0.304 320 M C -0.261 176.108 176.300 0.114 0.000 1.019 320 M CA -0.440 54.935 55.300 0.125 0.000 0.922 320 M CB 1.582 34.233 32.600 0.085 0.000 1.600 320 M HN 0.812 nan 8.290 nan 0.000 0.433 321 N N -1.267 117.489 118.700 0.093 0.000 2.965 321 N HA -0.130 4.610 4.740 0.000 0.000 0.232 321 N C -0.091 175.462 175.510 0.072 0.000 0.913 321 N CA 1.086 54.181 53.050 0.074 0.000 0.981 321 N CB -1.803 36.725 38.487 0.070 0.000 1.077 321 N HN 0.638 nan 8.380 nan 0.000 0.589 322 V N -0.926 119.039 119.914 0.085 0.000 3.139 322 V HA 0.091 4.211 4.120 0.000 0.000 0.307 322 V C 1.695 177.806 176.094 0.028 0.000 1.095 322 V CA 0.117 62.455 62.300 0.062 0.000 1.160 322 V CB 0.775 32.631 31.823 0.054 0.000 1.003 322 V HN 0.156 nan 8.190 nan 0.000 0.489 323 E N 1.486 121.693 120.200 0.011 0.000 2.072 323 E HA -0.001 4.349 4.350 0.000 0.000 0.191 323 E C 0.387 176.962 176.600 -0.041 0.000 0.985 323 E CA 1.203 57.590 56.400 -0.021 0.000 0.801 323 E CB 0.140 29.805 29.700 -0.058 0.000 0.750 323 E HN 0.712 nan 8.360 nan 0.000 0.452 324 R N -1.885 118.573 120.500 -0.070 0.000 2.668 324 R HA 0.446 4.786 4.340 0.000 0.000 0.272 324 R C -0.150 176.033 176.300 -0.195 0.000 1.019 324 R CA -0.125 55.904 56.100 -0.118 0.000 0.894 324 R CB 1.602 31.817 30.300 -0.141 0.000 1.228 324 R HN -0.045 nan 8.270 nan 0.000 0.460 325 A N 1.976 124.658 122.820 -0.230 0.000 1.871 325 A HA 0.134 4.454 4.320 0.000 0.000 0.211 325 A C 0.242 177.457 177.584 -0.616 0.000 1.207 325 A CA 0.913 52.722 52.037 -0.380 0.000 0.620 325 A CB 0.120 19.054 19.000 -0.110 0.000 0.860 325 A HN 0.378 nan 8.150 nan 0.000 0.450 326 L N -0.359 120.484 121.223 -0.634 0.000 2.356 326 L HA 0.647 4.987 4.340 0.000 0.000 0.277 326 L C -0.433 176.166 176.870 -0.452 0.000 0.996 326 L CA -0.497 53.874 54.840 -0.781 0.000 0.822 326 L CB 1.659 42.998 42.059 -1.200 0.000 1.256 326 L HN 0.309 nan 8.230 nan 0.000 0.413 327 R N 4.871 125.150 120.500 -0.369 0.000 2.514 327 R HA 0.667 5.007 4.340 0.000 0.000 0.296 327 R C -2.134 174.025 176.300 -0.235 0.000 1.012 327 R CA -0.671 55.271 56.100 -0.263 0.000 0.897 327 R CB 1.308 31.478 30.300 -0.216 0.000 1.184 327 R HN 0.638 nan 8.270 nan 0.000 0.440 328 L N 5.024 126.123 121.223 -0.206 0.000 2.341 328 L HA 0.530 4.870 4.340 0.000 0.000 0.278 328 L C -0.773 176.001 176.870 -0.161 0.000 1.005 328 L CA -0.278 54.451 54.840 -0.185 0.000 0.818 328 L CB 1.770 43.725 42.059 -0.173 0.000 1.259 328 L HN 0.587 nan 8.230 nan 0.000 0.418 329 K N 1.037 121.327 120.400 -0.183 0.000 2.501 329 K HA 0.926 5.246 4.320 0.000 0.000 0.252 329 K C -0.927 175.547 176.600 -0.210 0.000 0.934 329 K CA -0.703 55.479 56.287 -0.176 0.000 0.797 329 K CB 2.683 35.051 32.500 -0.221 0.000 1.270 329 K HN 0.438 nan 8.250 nan 0.000 0.431 330 T N 0.719 115.211 114.554 -0.103 0.000 2.663 330 T HA 0.429 4.779 4.350 0.000 0.000 0.305 330 T C -2.064 172.658 174.700 0.037 0.000 1.660 330 T CA -0.593 61.465 62.100 -0.068 0.000 0.976 330 T CB 1.406 70.231 68.868 -0.072 0.000 1.705 330 T HN 1.056 nan 8.240 nan 0.000 0.494 331 N N -0.968 117.757 118.700 0.042 0.000 3.106 331 N HA 0.337 5.077 4.740 0.000 0.000 0.253 331 N C 0.296 175.837 175.510 0.052 0.000 1.506 331 N CA -0.079 53.007 53.050 0.060 0.000 0.876 331 N CB 0.590 39.136 38.487 0.097 0.000 1.452 331 N HN 0.496 nan 8.380 nan 0.000 0.542 332 S N -1.404 114.327 115.700 0.051 0.000 2.660 332 S HA 0.101 4.571 4.470 0.000 0.000 0.223 332 S C 0.969 175.638 174.600 0.116 0.000 0.963 332 S CA -0.060 58.178 58.200 0.064 0.000 0.932 332 S CB -0.465 62.753 63.200 0.029 0.000 0.775 332 S HN 0.533 nan 8.310 nan 0.000 0.531 333 R N 0.631 121.195 120.500 0.107 0.000 2.173 333 R HA 0.254 4.594 4.340 0.000 0.000 0.208 333 R C 2.163 178.512 176.300 0.081 0.000 1.035 333 R CA 0.211 56.386 56.100 0.125 0.000 1.004 333 R CB -0.016 30.332 30.300 0.080 0.000 0.917 333 R HN 0.268 nan 8.270 nan 0.000 0.462 334 R N 0.328 120.859 120.500 0.052 0.000 2.073 334 R HA 0.059 4.399 4.340 0.000 0.000 0.229 334 R C 1.336 177.625 176.300 -0.018 0.000 1.120 334 R CA 1.043 57.136 56.100 -0.011 0.000 0.967 334 R CB -0.683 29.603 30.300 -0.024 0.000 0.862 334 R HN 0.340 nan 8.270 nan 0.000 0.436 335 G N -0.315 108.534 108.800 0.082 0.000 2.564 335 G HA2 -0.190 3.770 3.960 0.000 0.000 0.273 335 G HA3 -0.190 3.770 3.960 0.000 0.000 0.273 335 G C 0.496 175.417 174.900 0.035 0.000 1.242 335 G CA 0.370 45.538 45.100 0.113 0.000 0.951 335 G HN 0.744 nan 8.290 nan 0.000 0.564 336 G N -1.690 107.133 108.800 0.038 0.000 2.575 336 G HA2 0.406 4.366 3.960 0.000 0.000 0.267 336 G HA3 0.406 4.366 3.960 0.000 0.000 0.267 336 G C -0.015 174.929 174.900 0.072 0.000 1.264 336 G CA 1.686 46.770 45.100 -0.026 0.000 0.935 336 G HN 2.772 nan 8.290 nan 0.000 0.568 337 Y N -3.801 116.479 120.300 -0.033 0.000 2.641 337 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 337 Y C -0.571 175.292 175.900 -0.061 0.000 1.174 337 Y CA -1.655 56.420 58.100 -0.042 0.000 1.057 337 Y CB 1.036 39.476 38.460 -0.035 0.000 1.322 337 Y HN 0.750 nan 8.280 nan 0.000 0.457 338 M N 3.042 122.733 119.600 0.152 0.000 2.165 338 M HA 0.461 4.941 4.480 0.000 0.000 0.283 338 M C -1.501 174.839 176.300 0.068 0.000 0.978 338 M CA -0.362 54.977 55.300 0.064 0.000 0.948 338 M CB 2.439 35.009 32.600 -0.051 0.000 1.599 338 M HN 0.845 nan 8.290 nan 0.000 0.450 339 E N 1.469 121.722 120.200 0.088 0.000 2.412 339 E HA 0.479 4.829 4.350 0.000 0.000 0.279 339 E C -0.863 175.736 176.600 -0.001 0.000 0.984 339 E CA -1.041 55.358 56.400 -0.001 0.000 0.788 339 E CB 1.106 30.798 29.700 -0.013 0.000 1.277 339 E HN 0.548 nan 8.360 nan 0.000 0.455 340 N N 0.489 119.167 118.700 -0.036 0.000 2.714 340 N HA -0.116 4.624 4.740 0.000 0.000 0.253 340 N C -1.111 174.411 175.510 0.021 0.000 1.024 340 N CA 0.814 53.891 53.050 0.045 0.000 0.726 340 N CB -0.974 37.649 38.487 0.226 0.000 0.908 340 N HN 0.492 nan 8.380 nan 0.000 0.542 341 I N 0.716 121.185 120.570 -0.168 0.000 2.321 341 I HA 0.352 4.522 4.170 0.000 0.000 0.291 341 I C 0.414 176.447 176.117 -0.139 0.000 0.998 341 I CA -0.333 60.936 61.300 -0.053 0.000 1.227 341 I CB 0.268 38.219 38.000 -0.082 0.000 1.368 341 I HN -0.045 nan 8.210 nan 0.000 0.466 342 F N 6.404 126.479 119.950 0.209 0.000 2.449 342 F HA 0.392 4.919 4.527 0.000 0.000 0.342 342 F C -0.247 175.716 175.800 0.272 0.000 1.127 342 F CA -0.648 57.505 58.000 0.255 0.000 0.975 342 F CB 1.730 40.838 39.000 0.180 0.000 1.146 342 F HN 0.236 nan 8.300 nan 0.000 0.444 343 F N 6.056 126.140 119.950 0.224 0.000 2.443 343 F HA 0.578 5.105 4.527 -0.000 0.000 0.369 343 F C -1.306 174.588 175.800 0.157 0.000 1.090 343 F CA -0.921 57.169 58.000 0.151 0.000 1.129 343 F CB 0.219 39.263 39.000 0.073 0.000 1.367 343 F HN 0.130 nan 8.300 nan 0.000 0.465 344 I N 4.352 124.893 120.570 -0.049 0.000 2.509 344 I HA 0.280 4.450 4.170 0.000 0.000 0.293 344 I C -0.220 175.825 176.117 -0.120 0.000 1.020 344 I CA -0.711 60.577 61.300 -0.019 0.000 1.088 344 I CB 1.596 39.628 38.000 0.055 0.000 1.267 344 I HN 0.418 nan 8.210 nan 0.000 0.430 345 D N 2.821 123.177 120.400 -0.074 0.000 2.772 345 D HA -0.180 4.460 4.640 0.000 0.000 0.233 345 D C 0.057 176.285 176.300 -0.120 0.000 1.143 345 D CA 0.809 54.766 54.000 -0.071 0.000 0.700 345 D CB -0.932 39.838 40.800 -0.050 0.000 1.076 345 D HN 0.545 nan 8.370 nan 0.000 0.430 346 N N -0.393 118.196 118.700 -0.185 0.000 2.489 346 N HA 0.540 5.280 4.740 0.000 0.000 0.284 346 N C -0.029 175.465 175.510 -0.027 0.000 1.158 346 N CA -0.367 52.571 53.050 -0.187 0.000 0.965 346 N CB 2.035 40.248 38.487 -0.457 0.000 1.195 346 N HN -0.131 nan 8.380 nan 0.000 0.506 347 V N 0.390 120.314 119.914 0.017 0.000 2.588 347 V HA 0.689 4.809 4.120 0.000 0.000 0.304 347 V C -0.568 175.626 176.094 0.167 0.000 1.042 347 V CA -0.860 61.482 62.300 0.070 0.000 0.877 347 V CB 1.505 33.339 31.823 0.018 0.000 0.996 347 V HN 0.814 nan 8.190 nan 0.000 0.425 348 A N 4.126 127.061 122.820 0.192 0.000 2.335 348 A HA 0.842 5.162 4.320 0.000 0.000 0.304 348 A C -0.963 176.703 177.584 0.137 0.000 1.118 348 A CA -0.601 51.572 52.037 0.227 0.000 0.757 348 A CB 1.753 20.902 19.000 0.248 0.000 1.188 348 A HN 1.293 nan 8.150 nan 0.000 0.460 349 V N 2.980 122.966 119.914 0.120 0.000 2.604 349 V HA 0.609 4.729 4.120 0.000 0.000 0.305 349 V C -0.174 175.965 176.094 0.074 0.000 1.043 349 V CA -0.495 61.854 62.300 0.082 0.000 0.888 349 V CB 1.276 33.136 31.823 0.062 0.000 0.995 349 V HN 0.985 nan 8.190 nan 0.000 0.429 350 N N 2.814 121.549 118.700 0.057 0.000 2.758 350 N HA -0.131 4.609 4.740 0.000 0.000 0.248 350 N C -0.216 175.323 175.510 0.049 0.000 1.076 350 N CA 1.063 54.141 53.050 0.047 0.000 0.696 350 N CB -1.250 37.264 38.487 0.045 0.000 0.979 350 N HN 0.718 nan 8.380 nan 0.000 0.550 351 V N 0.909 120.852 119.914 0.050 0.000 2.599 351 V HA 0.022 4.142 4.120 0.000 0.000 0.300 351 V C 1.798 177.908 176.094 0.026 0.000 1.034 351 V CA 0.913 63.237 62.300 0.039 0.000 1.115 351 V CB 1.444 33.289 31.823 0.036 0.000 0.934 351 V HN 0.590 nan 8.190 nan 0.000 0.485 352 S N 2.541 118.253 115.700 0.020 0.000 2.456 352 S HA 0.076 4.546 4.470 0.000 0.000 0.224 352 S C 1.027 175.634 174.600 0.012 0.000 1.035 352 S CA 0.051 58.259 58.200 0.013 0.000 0.940 352 S CB 0.220 63.428 63.200 0.012 0.000 0.799 352 S HN 0.753 nan 8.310 nan 0.000 0.508 353 E N 1.415 121.622 120.200 0.011 0.000 2.406 353 E HA 0.377 4.727 4.350 0.000 0.000 0.200 353 E C -0.435 176.211 176.600 0.077 0.000 1.034 353 E CA 0.518 56.937 56.400 0.033 0.000 1.057 353 E CB -0.125 29.570 29.700 -0.008 0.000 1.751 353 E HN 0.469 nan 8.360 nan 0.000 0.525 354 E N 0.301 120.520 120.200 0.031 0.000 2.234 354 E HA 0.253 4.603 4.350 0.000 0.000 0.266 354 E C 0.680 177.267 176.600 -0.022 0.000 0.877 354 E CA -0.207 56.215 56.400 0.037 0.000 0.758 354 E CB 2.684 32.367 29.700 -0.029 0.000 1.170 354 E HN -0.160 nan 8.360 nan 0.000 0.415 355 V N 2.286 122.196 119.914 -0.005 0.000 2.295 355 V HA -0.084 4.036 4.120 0.000 0.000 0.246 355 V C 0.774 176.805 176.094 -0.105 0.000 1.049 355 V CA 1.340 63.623 62.300 -0.029 0.000 1.024 355 V CB -0.285 31.549 31.823 0.017 0.000 0.648 355 V HN 0.614 nan 8.190 nan 0.000 0.447 356 I N 0.096 120.602 120.570 -0.106 0.000 2.447 356 I HA 0.510 4.680 4.170 0.000 0.000 0.287 356 I C -0.357 175.662 176.117 -0.164 0.000 1.023 356 I CA -0.517 60.679 61.300 -0.174 0.000 1.083 356 I CB 1.885 39.799 38.000 -0.143 0.000 1.245 356 I HN 0.043 nan 8.210 nan 0.000 0.434 357 R N 7.285 127.666 120.500 -0.198 0.000 2.513 357 R HA 0.722 5.062 4.340 0.000 0.000 0.301 357 R C -1.867 174.323 176.300 -0.183 0.000 0.968 357 R CA -0.294 55.695 56.100 -0.184 0.000 0.872 357 R CB 1.155 31.352 30.300 -0.171 0.000 1.177 357 R HN 0.594 nan 8.270 nan 0.000 0.444 358 I N 3.774 124.244 120.570 -0.168 0.000 2.468 358 I HA 0.401 4.571 4.170 0.000 0.000 0.285 358 I C -0.882 175.161 176.117 -0.124 0.000 1.039 358 I CA -0.927 60.284 61.300 -0.148 0.000 1.074 358 I CB 2.086 39.996 38.000 -0.149 0.000 1.228 358 I HN 0.572 nan 8.210 nan 0.000 0.436 359 N N 6.130 124.773 118.700 -0.096 0.000 2.430 359 N HA 0.440 5.180 4.740 0.000 0.000 0.290 359 N C -0.777 174.716 175.510 -0.028 0.000 1.063 359 N CA -0.458 52.555 53.050 -0.061 0.000 0.883 359 N CB 1.850 40.310 38.487 -0.045 0.000 1.465 359 N HN 0.426 nan 8.380 nan 0.000 0.493 360 L N 2.917 124.129 121.223 -0.019 0.000 2.818 360 L HA 0.414 4.754 4.340 0.000 0.000 0.243 360 L C 0.883 177.765 176.870 0.020 0.000 1.185 360 L CA 0.249 55.088 54.840 -0.001 0.000 0.988 360 L CB -0.101 41.951 42.059 -0.012 0.000 1.292 360 L HN 0.541 nan 8.230 nan 0.000 0.519 361 R N -1.265 119.252 120.500 0.028 0.000 2.748 361 R HA 0.168 4.508 4.340 0.000 0.000 0.395 361 R C -0.575 175.750 176.300 0.040 0.000 1.128 361 R CA -0.519 55.596 56.100 0.025 0.000 1.042 361 R CB 0.388 30.686 30.300 -0.003 0.000 1.392 361 R HN 0.048 nan 8.270 nan 0.000 0.582 362 Y N 2.346 122.620 120.300 -0.042 0.000 2.810 362 Y HA -0.200 4.350 4.550 0.000 0.000 0.332 362 Y C 0.656 176.540 175.900 -0.027 0.000 1.243 362 Y CA 0.854 58.929 58.100 -0.041 0.000 1.537 362 Y CB 0.259 38.693 38.460 -0.044 0.000 1.265 362 Y HN 0.373 nan 8.280 nan 0.000 0.572 363 D N 2.996 123.020 120.400 -0.626 0.000 3.067 363 D HA -0.354 4.286 4.640 0.000 0.000 0.216 363 D C 0.215 176.409 176.300 -0.177 0.000 1.162 363 D CA 1.687 55.433 54.000 -0.424 0.000 0.960 363 D CB -1.425 39.159 40.800 -0.360 0.000 1.129 363 D HN 0.913 nan 8.370 nan 0.000 0.408 364 N N -0.005 118.625 118.700 -0.117 0.000 2.693 364 N HA -0.264 4.476 4.740 0.000 0.000 0.249 364 N C -0.515 174.976 175.510 -0.032 0.000 1.119 364 N CA 1.508 54.523 53.050 -0.059 0.000 0.717 364 N CB -0.596 37.854 38.487 -0.061 0.000 1.071 364 N HN 0.713 nan 8.380 nan 0.000 0.555 365 E N -0.137 120.053 120.200 -0.016 0.000 2.191 365 E HA 0.550 4.900 4.350 0.000 0.000 0.274 365 E C -0.547 176.068 176.600 0.025 0.000 0.948 365 E CA -0.754 55.651 56.400 0.007 0.000 0.802 365 E CB 1.829 31.539 29.700 0.017 0.000 1.137 365 E HN 0.193 nan 8.360 nan 0.000 0.397 366 E N 1.039 121.254 120.200 0.024 0.000 2.339 366 E HA 0.714 5.064 4.350 0.000 0.000 0.262 366 E C -0.415 176.211 176.600 0.043 0.000 0.934 366 E CA -1.183 55.234 56.400 0.027 0.000 0.802 366 E CB 2.173 31.878 29.700 0.009 0.000 1.275 366 E HN 0.703 nan 8.360 nan 0.000 0.427 367 G N 0.270 109.099 108.800 0.048 0.000 2.435 367 G HA2 0.149 4.109 3.960 0.000 0.000 0.296 367 G HA3 0.149 4.109 3.960 0.000 0.000 0.296 367 G C -0.959 173.960 174.900 0.031 0.000 1.240 367 G CA -0.503 44.640 45.100 0.072 0.000 0.872 367 G HN 0.395 nan 8.290 nan 0.000 0.480 368 E N -0.591 119.611 120.200 0.004 0.000 2.499 368 E HA 0.372 4.722 4.350 0.000 0.000 0.199 368 E C -1.127 175.182 176.600 -0.485 0.000 1.016 368 E CA -0.222 56.031 56.400 -0.245 0.000 0.933 368 E CB 0.098 29.589 29.700 -0.349 0.000 1.050 368 E HN 0.341 nan 8.360 nan 0.000 0.462 369 Y N 0.142 120.442 120.300 -0.000 0.000 2.787 369 Y HA 0.323 4.873 4.550 -0.000 0.000 0.352 369 Y C -0.357 175.543 175.900 -0.000 0.000 1.027 369 Y CA -0.808 57.293 58.100 0.002 0.000 1.219 369 Y CB 0.610 39.072 38.460 0.004 0.000 1.110 369 Y HN -0.135 nan 8.280 nan 0.000 0.614 370 L N 6.051 127.314 121.223 0.066 0.000 2.534 370 L HA 0.158 4.498 4.340 0.000 0.000 0.271 370 L C -2.028 174.880 176.870 0.063 0.000 1.178 370 L CA -1.617 53.249 54.840 0.043 0.000 0.907 370 L CB 0.303 42.366 42.059 0.006 0.000 1.164 370 L HN 0.263 nan 8.230 nan 0.000 0.482 371 P HA 0.125 nan 4.420 nan 0.000 0.285 371 P C -0.609 176.721 177.300 0.050 0.000 1.259 371 P CA -0.370 62.760 63.100 0.050 0.000 0.794 371 P CB 1.455 33.168 31.700 0.021 0.000 0.940 372 V N 4.458 124.420 119.914 0.080 0.000 2.427 372 V HA 0.118 4.238 4.120 0.000 0.000 0.268 372 V C 0.469 176.598 176.094 0.057 0.000 1.046 372 V CA -0.069 62.272 62.300 0.069 0.000 0.970 372 V CB 0.952 32.824 31.823 0.081 0.000 1.001 372 V HN 0.274 nan 8.190 nan 0.000 0.476 373 V N 7.145 127.068 119.914 0.015 0.000 2.380 373 V HA 0.719 4.839 4.120 0.000 0.000 0.286 373 V C -0.118 175.947 176.094 -0.049 0.000 1.015 373 V CA -0.701 61.588 62.300 -0.020 0.000 0.834 373 V CB 1.357 33.156 31.823 -0.040 0.000 1.009 373 V HN 1.088 nan 8.190 nan 0.000 0.428 374 R N 1.981 122.434 120.500 -0.079 0.000 2.733 374 R HA 0.737 5.077 4.340 0.000 0.000 0.272 374 R C -0.328 175.842 176.300 -0.216 0.000 1.029 374 R CA -0.748 55.279 56.100 -0.122 0.000 0.888 374 R CB 1.228 31.483 30.300 -0.074 0.000 1.251 374 R HN 0.314 nan 8.270 nan 0.000 0.464 375 S N -0.882 114.619 115.700 -0.332 0.000 3.667 375 S HA -0.088 4.382 4.470 0.000 0.000 0.405 375 S C -0.594 173.444 174.600 -0.937 0.000 0.913 375 S CA 0.648 58.485 58.200 -0.605 0.000 1.288 375 S CB -1.229 61.866 63.200 -0.174 0.000 0.905 375 S HN 0.439 nan 8.310 nan 0.000 0.550 376 V N 2.803 122.118 119.914 -0.998 0.000 2.448 376 V HA 0.691 4.811 4.120 0.000 0.000 0.295 376 V C -0.236 175.333 176.094 -0.874 0.000 1.025 376 V CA -0.471 61.374 62.300 -0.757 0.000 0.859 376 V CB 1.269 32.852 31.823 -0.399 0.000 0.988 376 V HN 0.456 nan 8.190 nan 0.000 0.431 377 F N 3.623 123.407 119.950 -0.276 0.000 2.477 377 F HA 0.651 5.178 4.527 0.000 0.000 0.335 377 F C -0.107 175.705 175.800 0.021 0.000 1.130 377 F CA -0.898 57.012 58.000 -0.151 0.000 0.948 377 F CB 1.973 40.837 39.000 -0.226 0.000 1.154 377 F HN 0.157 nan 8.300 nan 0.000 0.439 378 V N 3.877 123.917 119.914 0.210 0.000 2.409 378 V HA 0.500 4.620 4.120 0.000 0.000 0.291 378 V C -0.433 175.783 176.094 0.204 0.000 1.020 378 V CA -0.938 61.506 62.300 0.240 0.000 0.848 378 V CB 1.750 33.685 31.823 0.188 0.000 0.990 378 V HN 0.696 nan 8.190 nan 0.000 0.430 379 K N 3.933 124.448 120.400 0.192 0.000 2.468 379 K HA 0.439 4.759 4.320 0.000 0.000 0.252 379 K C 0.155 176.810 176.600 0.093 0.000 0.932 379 K CA -0.696 55.673 56.287 0.137 0.000 0.794 379 K CB 1.107 33.689 32.500 0.136 0.000 1.241 379 K HN 0.583 nan 8.250 nan 0.000 0.428 380 N N 2.182 120.927 118.700 0.076 0.000 2.738 380 N HA -0.218 4.522 4.740 0.000 0.000 0.249 380 N C -1.469 174.068 175.510 0.045 0.000 1.047 380 N CA 0.501 53.581 53.050 0.051 0.000 0.707 380 N CB -0.949 37.557 38.487 0.032 0.000 0.937 380 N HN 0.483 nan 8.380 nan 0.000 0.545 381 L N 0.341 121.610 121.223 0.077 0.000 2.312 381 L HA 0.513 4.853 4.340 0.000 0.000 0.281 381 L C -0.270 176.651 176.870 0.084 0.000 1.070 381 L CA -0.140 54.756 54.840 0.094 0.000 0.805 381 L CB 0.896 43.060 42.059 0.175 0.000 1.174 381 L HN 0.048 nan 8.230 nan 0.000 0.434 382 K N 5.583 126.029 120.400 0.078 0.000 2.450 382 K HA 0.802 5.122 4.320 0.000 0.000 0.257 382 K C -1.186 175.466 176.600 0.086 0.000 0.953 382 K CA -0.507 55.821 56.287 0.069 0.000 0.844 382 K CB 1.784 34.313 32.500 0.048 0.000 1.103 382 K HN 0.712 nan 8.250 nan 0.000 0.429 383 A N 1.791 124.661 122.820 0.082 0.000 2.498 383 A HA 0.764 5.084 4.320 0.000 0.000 0.298 383 A C -0.931 176.692 177.584 0.064 0.000 1.075 383 A CA -0.601 51.488 52.037 0.087 0.000 0.714 383 A CB 2.009 21.069 19.000 0.101 0.000 1.299 383 A HN 0.460 nan 8.150 nan 0.000 0.407 384 T N 0.305 114.896 114.554 0.061 0.000 2.881 384 T HA 0.714 5.064 4.350 0.000 0.000 0.290 384 T C 0.066 174.791 174.700 0.042 0.000 1.000 384 T CA 0.830 62.957 62.100 0.046 0.000 0.978 384 T CB 1.293 70.186 68.868 0.043 0.000 0.997 384 T HN 2.543 nan 8.240 nan 0.000 0.443 385 G N 1.455 110.273 108.800 0.030 0.000 2.712 385 G HA2 0.438 4.398 3.960 0.000 0.000 0.683 385 G HA3 0.438 4.398 3.960 0.000 0.000 0.683 385 G C -0.049 174.862 174.900 0.019 0.000 1.320 385 G CA -0.284 44.829 45.100 0.021 0.000 0.847 385 G HN 1.865 nan 8.290 nan 0.000 0.553 386 G N -1.129 107.677 108.800 0.009 0.000 2.453 386 G HA2 0.419 4.379 3.960 0.000 0.000 0.665 386 G HA3 0.419 4.379 3.960 0.000 0.000 0.665 386 G C 0.226 175.113 174.900 -0.022 0.000 1.411 386 G CA 0.456 45.563 45.100 0.012 0.000 0.889 386 G HN 1.044 nan 8.290 nan 0.000 0.651 387 K N -0.560 119.831 120.400 -0.017 0.000 2.167 387 K HA 0.124 4.444 4.320 0.000 0.000 0.203 387 K C 0.117 176.515 176.600 -0.337 0.000 1.052 387 K CA 1.118 57.323 56.287 -0.137 0.000 0.956 387 K CB 0.129 32.595 32.500 -0.056 0.000 0.735 387 K HN 0.507 nan 8.250 nan 0.000 0.451 388 Y N -1.420 118.859 120.300 -0.035 0.000 2.425 388 Y HA 0.328 4.878 4.550 0.000 0.000 0.344 388 Y C 0.662 176.540 175.900 -0.036 0.000 0.969 388 Y CA -0.928 57.148 58.100 -0.039 0.000 1.052 388 Y CB 1.912 40.340 38.460 -0.053 0.000 1.215 388 Y HN -0.172 nan 8.280 nan 0.000 0.451 389 A N 1.887 124.770 122.820 0.104 0.000 1.855 389 A HA 0.200 4.520 4.320 0.000 0.000 0.213 389 A C 0.175 177.787 177.584 0.047 0.000 1.195 389 A CA 1.055 53.129 52.037 0.061 0.000 0.610 389 A CB -0.039 18.987 19.000 0.044 0.000 0.837 389 A HN 0.412 nan 8.150 nan 0.000 0.444 390 V N -0.114 119.831 119.914 0.051 0.000 2.525 390 V HA 0.513 4.633 4.120 0.000 0.000 0.299 390 V C -0.420 175.663 176.094 -0.019 0.000 1.034 390 V CA -0.636 61.658 62.300 -0.011 0.000 0.863 390 V CB 1.498 33.296 31.823 -0.042 0.000 0.999 390 V HN 0.495 nan 8.190 nan 0.000 0.423 391 R N 5.226 125.664 120.500 -0.105 0.000 2.468 391 R HA 0.712 5.052 4.340 0.000 0.000 0.302 391 R C -1.818 174.362 176.300 -0.199 0.000 1.041 391 R CA -0.447 55.526 56.100 -0.212 0.000 0.899 391 R CB 1.203 31.233 30.300 -0.450 0.000 1.167 391 R HN 0.748 nan 8.270 nan 0.000 0.483 392 I N 3.559 124.023 120.570 -0.176 0.000 2.439 392 I HA 0.299 4.469 4.170 0.000 0.000 0.285 392 I C -0.812 175.213 176.117 -0.153 0.000 1.021 392 I CA -0.571 60.635 61.300 -0.157 0.000 1.091 392 I CB 2.247 40.162 38.000 -0.143 0.000 1.242 392 I HN 0.560 nan 8.210 nan 0.000 0.439 393 E N 4.352 124.474 120.200 -0.130 0.000 2.279 393 E HA 0.447 4.797 4.350 0.000 0.000 0.252 393 E C -0.010 176.564 176.600 -0.043 0.000 0.894 393 E CA -0.365 55.977 56.400 -0.096 0.000 0.785 393 E CB 2.120 31.763 29.700 -0.096 0.000 1.237 393 E HN 0.745 nan 8.360 nan 0.000 0.418 394 G N 2.543 111.335 108.800 -0.013 0.000 2.630 394 G HA2 0.660 4.620 3.960 0.000 0.000 0.223 394 G HA3 0.660 4.620 3.960 0.000 0.000 0.223 394 G C -0.462 174.481 174.900 0.073 0.000 1.434 394 G CA -0.461 44.644 45.100 0.008 0.000 1.057 394 G HN 0.326 nan 8.290 nan 0.000 0.570 395 L N -0.764 120.417 121.223 -0.071 0.000 2.333 395 L HA 0.384 4.724 4.340 0.000 0.000 0.263 395 L C 1.480 177.913 176.870 -0.728 0.000 1.014 395 L CA -0.788 53.871 54.840 -0.301 0.000 0.820 395 L CB 2.292 44.250 42.059 -0.168 0.000 1.352 395 L HN 0.680 nan 8.230 nan 0.000 0.421 396 E N 2.156 121.620 120.200 -1.228 0.000 2.097 396 E HA -0.244 4.106 4.350 0.000 0.000 0.196 396 E C 0.744 177.157 176.600 -0.312 0.000 1.000 396 E CA 2.287 58.019 56.400 -1.114 0.000 0.804 396 E CB 0.061 29.315 29.700 -0.743 0.000 0.740 396 E HN 0.839 nan 8.360 nan 0.000 0.454 397 N N 0.434 119.007 118.700 -0.212 0.000 2.235 397 N HA 0.018 4.758 4.740 0.000 0.000 0.209 397 N C -0.831 174.670 175.510 -0.016 0.000 1.122 397 N CA 0.139 53.143 53.050 -0.076 0.000 0.845 397 N CB 0.414 38.852 38.487 -0.082 0.000 1.004 397 N HN -0.043 nan 8.380 nan 0.000 0.499 398 D N 0.026 120.436 120.400 0.016 0.000 2.752 398 D HA 0.116 4.756 4.640 0.000 0.000 0.242 398 D C -1.334 175.042 176.300 0.127 0.000 1.295 398 D CA -0.435 53.600 54.000 0.059 0.000 0.846 398 D CB -0.273 40.529 40.800 0.003 0.000 1.454 398 D HN -0.085 nan 8.370 nan 0.000 0.535 399 Y N 0.610 120.902 120.300 -0.014 0.000 2.497 399 Y HA 0.173 4.723 4.550 0.000 0.000 0.334 399 Y C 1.009 176.911 175.900 0.003 0.000 1.199 399 Y CA -0.218 57.900 58.100 0.030 0.000 1.425 399 Y CB 0.825 39.307 38.460 0.038 0.000 1.291 399 Y HN 0.043 nan 8.280 nan 0.000 0.562 400 V N 5.505 125.463 119.914 0.073 0.000 2.479 400 V HA 0.066 4.186 4.120 0.000 0.000 0.281 400 V C 0.025 176.146 176.094 0.044 0.000 1.031 400 V CA -0.350 61.958 62.300 0.013 0.000 1.038 400 V CB -0.037 31.753 31.823 -0.054 0.000 0.981 400 V HN 0.608 nan 8.190 nan 0.000 0.478 401 K N 3.041 123.445 120.400 0.006 0.000 2.259 401 K HA 0.422 4.742 4.320 0.000 0.000 0.249 401 K C -0.062 176.494 176.600 -0.074 0.000 0.942 401 K CA -0.835 55.453 56.287 0.002 0.000 0.816 401 K CB 1.160 33.666 32.500 0.011 0.000 1.155 401 K HN 0.651 nan 8.250 nan 0.000 0.428 402 D N 1.704 122.068 120.400 -0.060 0.000 2.705 402 D HA -0.150 4.490 4.640 0.000 0.000 0.240 402 D C -0.951 175.190 176.300 -0.264 0.000 1.137 402 D CA 0.401 54.338 54.000 -0.105 0.000 0.677 402 D CB -0.539 40.211 40.800 -0.083 0.000 1.049 402 D HN 0.299 nan 8.370 nan 0.000 0.427 403 I N 1.218 121.656 120.570 -0.220 0.000 2.315 403 I HA 0.454 4.624 4.170 0.000 0.000 0.291 403 I C 0.422 176.406 176.117 -0.221 0.000 1.006 403 I CA -0.825 60.306 61.300 -0.281 0.000 1.265 403 I CB 0.966 38.839 38.000 -0.212 0.000 1.387 403 I HN 0.192 nan 8.210 nan 0.000 0.475 404 L N 8.592 129.691 121.223 -0.206 0.000 2.381 404 L HA 0.629 4.969 4.340 0.000 0.000 0.274 404 L C -0.962 175.910 176.870 0.003 0.000 0.988 404 L CA -0.143 54.666 54.840 -0.051 0.000 0.824 404 L CB 1.539 43.692 42.059 0.157 0.000 1.263 404 L HN 0.392 nan 8.230 nan 0.000 0.410 405 I N 4.483 125.037 120.570 -0.026 0.000 2.418 405 I HA 0.612 4.782 4.170 0.000 0.000 0.287 405 I C -0.420 175.722 176.117 0.041 0.000 1.008 405 I CA -0.295 61.017 61.300 0.019 0.000 1.104 405 I CB 1.887 39.878 38.000 -0.015 0.000 1.264 405 I HN 0.753 nan 8.210 nan 0.000 0.438 406 S N 2.824 118.575 115.700 0.084 0.000 2.595 406 S HA 0.472 4.942 4.470 0.000 0.000 0.281 406 S C -0.602 174.050 174.600 0.086 0.000 1.117 406 S CA -0.774 57.478 58.200 0.086 0.000 0.873 406 S CB 2.047 65.308 63.200 0.101 0.000 1.108 406 S HN 0.683 nan 8.310 nan 0.000 0.477 407 D N 0.123 120.570 120.400 0.079 0.000 2.686 407 D HA -0.110 4.530 4.640 0.000 0.000 0.235 407 D C -0.575 175.766 176.300 0.068 0.000 1.160 407 D CA 1.530 55.571 54.000 0.068 0.000 0.645 407 D CB -1.682 39.155 40.800 0.061 0.000 1.039 407 D HN 0.637 nan 8.370 nan 0.000 0.423 408 T N 0.427 115.026 114.554 0.074 0.000 2.876 408 T HA 0.700 5.050 4.350 0.000 0.000 0.289 408 T C 0.111 174.855 174.700 0.073 0.000 1.014 408 T CA -0.633 61.513 62.100 0.076 0.000 0.986 408 T CB 2.323 71.242 68.868 0.085 0.000 1.021 408 T HN 0.225 nan 8.240 nan 0.000 0.458 409 I N 3.558 124.168 120.570 0.068 0.000 2.466 409 I HA 0.656 4.826 4.170 0.000 0.000 0.289 409 I C -1.671 174.483 176.117 0.063 0.000 1.026 409 I CA -1.079 60.258 61.300 0.062 0.000 1.078 409 I CB 0.824 38.853 38.000 0.048 0.000 1.249 409 I HN 0.618 nan 8.210 nan 0.000 0.429 410 I N 7.243 127.850 120.570 0.062 0.000 2.478 410 I HA 0.472 4.642 4.170 0.000 0.000 0.287 410 I C -0.786 175.359 176.117 0.047 0.000 1.042 410 I CA -0.579 60.755 61.300 0.057 0.000 1.067 410 I CB 1.731 39.766 38.000 0.059 0.000 1.233 410 I HN 0.476 nan 8.210 nan 0.000 0.431 411 E N 3.593 123.816 120.200 0.039 0.000 2.256 411 E HA 0.483 4.833 4.350 0.000 0.000 0.267 411 E C 0.491 177.104 176.600 0.021 0.000 0.892 411 E CA -0.414 56.002 56.400 0.028 0.000 0.775 411 E CB 2.176 31.890 29.700 0.024 0.000 1.207 411 E HN 0.828 nan 8.360 nan 0.000 0.420 412 G N 1.094 109.901 108.800 0.012 0.000 2.160 412 G HA2 -0.238 3.722 3.960 0.000 0.000 0.251 412 G HA3 -0.238 3.722 3.960 0.000 0.000 0.251 412 G C 0.268 175.166 174.900 -0.003 0.000 1.008 412 G CA 0.365 45.467 45.100 0.004 0.000 0.724 412 G HN 0.648 nan 8.290 nan 0.000 0.514 413 A N -0.670 122.148 122.820 -0.004 0.000 2.310 413 A HA 0.801 5.121 4.320 0.000 0.000 0.299 413 A C 1.135 178.689 177.584 -0.050 0.000 1.147 413 A CA 0.673 52.697 52.037 -0.021 0.000 0.818 413 A CB 0.897 19.895 19.000 -0.003 0.000 1.096 413 A HN 0.347 nan 8.150 nan 0.000 0.495 414 K N 1.596 121.938 120.400 -0.097 0.000 2.001 414 K HA 0.067 4.387 4.320 0.000 0.000 0.208 414 K C 0.057 176.569 176.600 -0.147 0.000 1.048 414 K CA 1.144 57.356 56.287 -0.125 0.000 0.932 414 K CB -0.111 32.290 32.500 -0.166 0.000 0.715 414 K HN 0.751 nan 8.250 nan 0.000 0.437 415 I N 0.554 120.983 120.570 -0.234 0.000 2.392 415 I HA 0.034 4.204 4.170 0.000 0.000 0.295 415 I C 0.751 176.829 176.117 -0.065 0.000 0.985 415 I CA -0.413 60.772 61.300 -0.191 0.000 1.221 415 I CB 2.110 39.885 38.000 -0.375 0.000 1.366 415 I HN 0.148 nan 8.210 nan 0.000 0.467 416 S N 3.854 119.549 115.700 -0.009 0.000 2.341 416 S HA 0.097 4.567 4.470 0.000 0.000 0.216 416 S C 0.423 175.044 174.600 0.035 0.000 1.034 416 S CA 0.552 58.768 58.200 0.027 0.000 0.964 416 S CB 0.304 63.533 63.200 0.049 0.000 0.882 416 S HN 0.423 nan 8.310 nan 0.000 0.469 417 V N 1.965 121.894 119.914 0.025 0.000 2.525 417 V HA 0.496 4.616 4.120 0.000 0.000 0.299 417 V C -0.965 175.152 176.094 0.038 0.000 1.034 417 V CA -0.547 61.759 62.300 0.009 0.000 0.863 417 V CB 1.739 33.525 31.823 -0.061 0.000 0.999 417 V HN 0.347 nan 8.190 nan 0.000 0.423 418 L N 6.131 127.390 121.223 0.059 0.000 2.298 418 L HA 0.776 5.116 4.340 0.000 0.000 0.284 418 L C -1.361 175.455 176.870 -0.090 0.000 1.013 418 L CA -0.619 54.226 54.840 0.009 0.000 0.824 418 L CB 1.400 43.488 42.059 0.048 0.000 1.221 418 L HN 0.647 nan 8.230 nan 0.000 0.418 419 L N 4.821 125.974 121.223 -0.117 0.000 2.385 419 L HA 0.598 4.938 4.340 0.000 0.000 0.273 419 L C -1.235 175.496 176.870 -0.230 0.000 0.990 419 L CA 0.065 54.809 54.840 -0.160 0.000 0.821 419 L CB 1.933 43.909 42.059 -0.140 0.000 1.279 419 L HN 0.571 nan 8.230 nan 0.000 0.412 420 E N 5.135 125.162 120.200 -0.288 0.000 2.281 420 E HA 0.341 4.691 4.350 0.000 0.000 0.266 420 E C -1.331 174.972 176.600 -0.496 0.000 0.893 420 E CA -0.488 55.611 56.400 -0.501 0.000 0.798 420 E CB 1.455 30.893 29.700 -0.438 0.000 1.245 420 E HN 0.608 nan 8.360 nan 0.000 0.410 421 F N 0.578 120.243 119.950 -0.474 0.000 2.807 421 F HA -0.183 4.344 4.527 0.000 0.000 0.297 421 F C 0.435 175.631 175.800 -1.006 0.000 1.024 421 F CA 1.049 58.395 58.000 -1.089 0.000 1.008 421 F CB -1.432 37.112 39.000 -0.760 0.000 1.142 421 F HN 0.558 nan 8.300 nan 0.000 0.829 422 G N 0.192 108.699 108.800 -0.489 0.000 2.677 422 G HA2 0.583 4.543 3.960 0.000 0.000 0.291 422 G HA3 0.583 4.543 3.960 0.000 0.000 0.291 422 G C -1.883 173.072 174.900 0.092 0.000 1.435 422 G CA -0.910 44.129 45.100 -0.101 0.000 0.826 422 G HN 0.288 nan 8.290 nan 0.000 0.491 423 Q N 0.206 120.062 119.800 0.093 0.000 2.363 423 Q HA 0.589 4.929 4.340 0.000 0.000 0.265 423 Q C -1.771 174.214 176.000 -0.025 0.000 1.032 423 Q CA -0.739 55.109 55.803 0.076 0.000 0.746 423 Q CB 1.628 30.429 28.738 0.104 0.000 1.237 423 Q HN 0.474 nan 8.270 nan 0.000 0.475 424 L N 3.311 124.492 121.223 -0.070 0.000 2.333 424 L HA 0.842 5.182 4.340 0.000 0.000 0.280 424 L C -0.785 175.898 176.870 -0.312 0.000 1.004 424 L CA -0.115 54.625 54.840 -0.166 0.000 0.820 424 L CB 1.924 43.885 42.059 -0.162 0.000 1.247 424 L HN 0.575 nan 8.230 nan 0.000 0.416 425 G N 5.510 114.034 108.800 -0.460 0.000 2.461 425 G HA2 0.676 4.636 3.960 0.000 0.000 0.323 425 G HA3 0.676 4.636 3.960 0.000 0.000 0.323 425 G C -1.121 173.394 174.900 -0.641 0.000 1.229 425 G CA -0.655 43.804 45.100 -1.068 0.000 0.941 425 G HN 0.545 nan 8.290 nan 0.000 0.477 426 M N 1.359 120.586 119.600 -0.622 0.000 2.393 426 M HA 0.451 4.931 4.480 0.000 0.000 0.299 426 M C -1.104 175.167 176.300 -0.049 0.000 1.103 426 M CA -0.574 54.590 55.300 -0.227 0.000 0.910 426 M CB 3.263 35.764 32.600 -0.165 0.000 1.659 426 M HN 0.447 nan 8.290 nan 0.000 0.445 427 E N 1.598 121.827 120.200 0.048 0.000 2.246 427 E HA 0.299 4.649 4.350 0.000 0.000 0.266 427 E C -0.872 175.794 176.600 0.110 0.000 0.880 427 E CA -0.535 55.940 56.400 0.125 0.000 0.762 427 E CB 1.444 31.237 29.700 0.155 0.000 1.180 427 E HN 0.691 nan 8.360 nan 0.000 0.416 428 N N 1.746 120.519 118.700 0.122 0.000 2.671 428 N HA -0.173 4.567 4.740 0.000 0.000 0.261 428 N C -1.446 174.125 175.510 0.102 0.000 1.053 428 N CA 0.987 54.099 53.050 0.102 0.000 0.732 428 N CB -0.864 37.671 38.487 0.080 0.000 0.887 428 N HN 0.270 nan 8.380 nan 0.000 0.546 429 V N -0.866 119.129 119.914 0.136 0.000 2.864 429 V HA 0.822 4.942 4.120 0.000 0.000 0.314 429 V C 0.483 176.667 176.094 0.150 0.000 1.073 429 V CA -1.025 61.357 62.300 0.136 0.000 0.956 429 V CB 2.287 34.193 31.823 0.137 0.000 1.023 429 V HN 0.173 nan 8.190 nan 0.000 0.435 430 I N 3.547 124.185 120.570 0.113 0.000 2.447 430 I HA 0.553 4.723 4.170 0.000 0.000 0.287 430 I C -0.553 175.626 176.117 0.102 0.000 1.023 430 I CA -0.410 60.940 61.300 0.084 0.000 1.083 430 I CB 2.024 40.047 38.000 0.038 0.000 1.245 430 I HN 0.527 nan 8.210 nan 0.000 0.434 431 M N 5.737 125.413 119.600 0.127 0.000 2.142 431 M HA 0.366 4.846 4.480 0.000 0.000 0.299 431 M C -0.372 175.975 176.300 0.079 0.000 0.960 431 M CA -0.568 54.804 55.300 0.119 0.000 0.920 431 M CB 1.381 34.087 32.600 0.176 0.000 1.541 431 M HN 0.491 nan 8.290 nan 0.000 0.429 432 N N 2.560 121.289 118.700 0.047 0.000 2.714 432 N HA -0.186 4.554 4.740 0.000 0.000 0.252 432 N C 0.733 176.249 175.510 0.009 0.000 1.014 432 N CA 1.606 54.671 53.050 0.025 0.000 0.735 432 N CB -1.167 37.333 38.487 0.022 0.000 0.924 432 N HN 1.216 nan 8.380 nan 0.000 0.540 433 G N -2.153 106.648 108.800 0.001 0.000 2.168 433 G HA2 -0.324 3.636 3.960 0.000 0.000 0.263 433 G HA3 -0.324 3.636 3.960 0.000 0.000 0.263 433 G C 0.043 174.907 174.900 -0.059 0.000 0.977 433 G CA 0.593 45.679 45.100 -0.022 0.000 0.659 433 G HN 0.566 nan 8.290 nan 0.000 0.533 434 S N -0.038 115.617 115.700 -0.074 0.000 2.442 434 S HA 0.624 5.094 4.470 0.000 0.000 0.297 434 S C 0.349 174.759 174.600 -0.317 0.000 1.131 434 S CA -0.657 57.412 58.200 -0.218 0.000 1.092 434 S CB 1.504 64.577 63.200 -0.212 0.000 0.998 434 S HN 0.494 nan 8.310 nan 0.000 0.478 435 R N 2.479 122.727 120.500 -0.421 0.000 2.346 435 R HA 0.476 4.816 4.340 0.000 0.000 0.311 435 R C -1.673 174.300 176.300 -0.546 0.000 0.983 435 R CA -0.335 55.578 56.100 -0.310 0.000 0.880 435 R CB 0.542 30.748 30.300 -0.157 0.000 1.100 435 R HN 0.482 nan 8.270 nan 0.000 0.453 436 F N 2.270 122.234 119.950 0.024 0.000 2.499 436 F HA 0.197 4.724 4.527 0.000 0.000 0.333 436 F C 1.268 177.093 175.800 0.042 0.000 1.138 436 F CA -0.698 57.322 58.000 0.032 0.000 0.945 436 F CB 1.885 40.904 39.000 0.030 0.000 1.181 436 F HN 0.623 nan 8.300 nan 0.000 0.435 437 E N 2.671 122.987 120.200 0.194 0.000 2.072 437 E HA -0.065 4.285 4.350 0.000 0.000 0.191 437 E C -0.179 176.535 176.600 0.190 0.000 0.985 437 E CA 1.219 57.710 56.400 0.152 0.000 0.801 437 E CB 0.392 30.155 29.700 0.105 0.000 0.750 437 E HN 0.532 nan 8.360 nan 0.000 0.452 438 K N 0.202 120.741 120.400 0.231 0.000 2.482 438 K HA 0.433 4.753 4.320 0.000 0.000 0.251 438 K C -1.375 175.363 176.600 0.231 0.000 0.936 438 K CA -0.482 55.961 56.287 0.261 0.000 0.791 438 K CB 2.407 35.053 32.500 0.243 0.000 1.213 438 K HN -0.001 nan 8.250 nan 0.000 0.428 439 L N 3.751 125.047 121.223 0.121 0.000 2.457 439 L HA 0.458 4.798 4.340 0.000 0.000 0.266 439 L C -1.913 174.895 176.870 -0.103 0.000 0.979 439 L CA -0.532 54.260 54.840 -0.080 0.000 0.857 439 L CB 0.675 42.449 42.059 -0.475 0.000 1.213 439 L HN 0.637 nan 8.230 nan 0.000 0.418 440 Y N 5.265 125.524 120.300 -0.069 0.000 2.341 440 Y HA 0.656 5.206 4.550 -0.000 0.000 0.338 440 Y C -0.171 175.699 175.900 -0.049 0.000 0.965 440 Y CA -0.580 57.493 58.100 -0.045 0.000 1.108 440 Y CB 1.944 40.395 38.460 -0.014 0.000 1.180 440 Y HN 0.360 nan 8.280 nan 0.000 0.458 441 I N 3.026 123.609 120.570 0.022 0.000 2.569 441 I HA 0.348 4.518 4.170 0.000 0.000 0.290 441 I C -0.962 175.179 176.117 0.039 0.000 1.088 441 I CA -0.790 60.518 61.300 0.014 0.000 1.047 441 I CB 2.450 40.420 38.000 -0.049 0.000 1.237 441 I HN 0.533 nan 8.210 nan 0.000 0.421 442 E N 4.225 124.468 120.200 0.071 0.000 2.218 442 E HA 0.640 4.990 4.350 0.000 0.000 0.263 442 E C -0.033 176.655 176.600 0.146 0.000 0.879 442 E CA -0.158 56.317 56.400 0.125 0.000 0.762 442 E CB 1.901 31.677 29.700 0.126 0.000 1.166 442 E HN 0.892 nan 8.360 nan 0.000 0.415 443 G N 4.522 113.435 108.800 0.187 0.000 2.055 443 G HA2 -0.115 3.845 3.960 0.000 0.000 0.160 443 G HA3 -0.115 3.845 3.960 0.000 0.000 0.160 443 G C -1.067 173.767 174.900 -0.111 0.000 1.087 443 G CA -0.671 44.513 45.100 0.139 0.000 1.269 443 G HN 0.434 nan 8.290 nan 0.000 0.461 444 K N 0.535 120.855 120.400 -0.133 0.000 2.316 444 K HA 0.799 5.119 4.320 0.000 0.000 0.251 444 K C -0.587 175.935 176.600 -0.130 0.000 0.934 444 K CA -0.066 56.092 56.287 -0.214 0.000 0.802 444 K CB 2.408 34.751 32.500 -0.262 0.000 1.171 444 K HN 1.312 nan 8.250 nan 0.000 0.426 445 A N 1.936 124.677 122.820 -0.131 0.000 2.589 445 A HA 0.668 4.988 4.320 0.000 0.000 0.296 445 A C -2.179 175.360 177.584 -0.074 0.000 1.062 445 A CA -0.635 51.349 52.037 -0.089 0.000 0.686 445 A CB 1.424 20.374 19.000 -0.082 0.000 1.282 445 A HN 0.497 nan 8.150 nan 0.000 0.404 446 L N 2.419 123.613 121.223 -0.048 0.000 2.441 446 L HA 0.693 5.033 4.340 0.000 0.000 0.270 446 L C -1.648 175.213 176.870 -0.016 0.000 0.973 446 L CA -0.232 54.594 54.840 -0.023 0.000 0.842 446 L CB 1.304 43.353 42.059 -0.016 0.000 1.239 446 L HN 0.614 nan 8.230 nan 0.000 0.406 447 L N 5.049 126.266 121.223 -0.009 0.000 2.349 447 L HA 0.601 4.941 4.340 0.000 0.000 0.278 447 L C -0.308 176.566 176.870 0.007 0.000 0.996 447 L CA -0.655 54.185 54.840 0.001 0.000 0.825 447 L CB 1.786 43.840 42.059 -0.008 0.000 1.243 447 L HN 0.658 nan 8.230 nan 0.000 0.412 448 K N 0.000 120.405 120.400 0.009 0.000 2.780 448 K HA 0.000 4.320 4.320 0.000 0.000 0.191 448 K CA 0.000 56.285 56.287 -0.002 0.000 0.838 448 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 448 K HN 0.000 nan 8.250 nan 0.000 0.543