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 3ht4_1_A DATA FIRST_RESID 2 DATA SEQUENCE FDRLKNGEKI APIVKEVESQ ITEVHKRADE VIESNQFRVL ESFGKHKISD DATA SEQUENCE SHFIPTTGYG YDDIGRDTLE KVYADVFGAE AGLVRPQIIS GTHAISTALF DATA SEQUENCE GILRPGDELL YITGKPYDTL EEIVGVRGKG VGSFKEYNIG YNAVPLTEGG DATA SEQUENCE LVDFEAVAAA IHSNTKXIGI QRSKGYATRP SFTISQIKEX IAFVKEIKPD DATA SEQUENCE VVVFVDNCYG EFIEEQEPCH VGADLXAGSL IKNPGGGIVK TGGYIVGKEQ DATA SEQUENCE YVEACAYRLT SPGIGAEAGA SLYSLQEXYQ GFFLAPHVAG QALKGAIFTA DATA SEQUENCE AFLEKLGXNT SPAWNAPRTD LIQSVQFDDK DRXIAFCQAI QYASPINSHF DATA SEQUENCE TPYANYXPGY EDDVIXAAGT FIQGASIELS ADGPIRPPYV AYVQGGLTYS DATA SEQUENCE HVKIAICSAI DELIE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.797 175.800 -0.006 0.000 0.967 2 F CA 0.000 57.993 58.000 -0.011 0.000 1.383 2 F CB 0.000 38.992 39.000 -0.013 0.000 1.145 3 D N 0.785 121.185 120.400 -0.001 0.000 2.348 3 D HA 0.184 4.768 4.640 -0.094 0.000 0.248 3 D C 1.670 177.978 176.300 0.014 0.000 1.142 3 D CA 0.798 54.804 54.000 0.010 0.000 0.904 3 D CB 0.143 40.951 40.800 0.014 0.000 0.901 3 D HN 0.764 nan 8.370 nan 0.000 0.523 4 R N 0.640 121.145 120.500 0.008 0.000 4.054 4 R HA 0.402 4.686 4.340 -0.094 0.000 0.227 4 R C 0.410 176.717 176.300 0.011 0.000 1.902 4 R CA 0.211 56.317 56.100 0.009 0.000 1.590 4 R CB -1.499 28.804 30.300 0.004 0.000 1.245 4 R HN 0.243 nan 8.270 nan 0.000 0.647 5 L N -1.041 120.192 121.223 0.017 0.000 2.406 5 L HA 0.911 5.194 4.340 -0.094 0.000 0.270 5 L C 0.923 177.809 176.870 0.027 0.000 0.982 5 L CA -0.309 54.544 54.840 0.021 0.000 0.843 5 L CB 0.101 42.172 42.059 0.021 0.000 1.225 5 L HN 1.286 nan 8.230 nan 0.000 0.412 6 K N 0.799 121.214 120.400 0.024 0.000 1.898 6 K HA -0.244 4.020 4.320 -0.094 0.000 0.256 6 K C 1.734 178.351 176.600 0.028 0.000 1.652 6 K CA 2.711 59.013 56.287 0.025 0.000 0.589 6 K CB -2.176 30.341 32.500 0.028 0.000 0.785 6 K HN 2.633 nan 8.250 nan 0.000 0.824 7 N N 0.476 119.194 118.700 0.030 0.000 2.334 7 N HA 0.124 4.808 4.740 -0.094 0.000 0.187 7 N C 2.394 177.930 175.510 0.043 0.000 1.016 7 N CA 2.248 55.318 53.050 0.034 0.000 0.879 7 N CB -0.587 37.920 38.487 0.034 0.000 0.965 7 N HN 2.033 nan 8.380 nan 0.000 0.438 8 G N -1.218 107.611 108.800 0.049 0.000 3.084 8 G HA2 0.381 4.285 3.960 -0.094 0.000 0.254 8 G HA3 0.381 4.285 3.960 -0.094 0.000 0.254 8 G C 0.817 175.747 174.900 0.050 0.000 0.834 8 G CA 0.960 46.097 45.100 0.062 0.000 1.999 8 G HN 0.893 nan 8.290 nan 0.000 0.611 9 E N -0.917 119.310 120.200 0.046 0.000 2.444 9 E HA 0.262 4.556 4.350 -0.094 0.000 0.209 9 E C 2.126 178.749 176.600 0.039 0.000 0.806 9 E CA 0.944 57.365 56.400 0.036 0.000 1.240 9 E CB -0.625 29.091 29.700 0.026 0.000 1.238 9 E HN 0.569 nan 8.360 nan 0.000 0.591 10 K N 0.789 121.216 120.400 0.045 0.000 2.211 10 K HA 0.220 4.484 4.320 -0.094 0.000 0.203 10 K C 2.130 178.775 176.600 0.075 0.000 1.050 10 K CA 1.229 57.547 56.287 0.051 0.000 0.945 10 K CB -0.805 31.723 32.500 0.047 0.000 0.732 10 K HN 0.507 nan 8.250 nan 0.000 0.451 11 I N 0.293 120.919 120.570 0.094 0.000 2.286 11 I HA -0.136 3.978 4.170 -0.094 0.000 0.245 11 I C 3.027 179.202 176.117 0.096 0.000 1.104 11 I CA 0.886 62.275 61.300 0.148 0.000 1.397 11 I CB -0.284 37.824 38.000 0.180 0.000 1.072 11 I HN 0.371 nan 8.210 nan 0.000 0.417 12 A N 1.637 124.491 122.820 0.057 0.000 1.892 12 A HA -0.167 4.096 4.320 -0.094 0.000 0.218 12 A C -0.020 177.570 177.584 0.009 0.000 1.188 12 A CA 2.000 54.052 52.037 0.025 0.000 0.631 12 A CB -2.008 17.003 19.000 0.019 0.000 0.822 12 A HN 0.284 nan 8.150 nan 0.000 0.447 13 P HA -0.066 nan 4.420 nan 0.000 0.220 13 P C 1.260 178.559 177.300 -0.002 0.000 1.148 13 P CA 0.809 63.914 63.100 0.008 0.000 0.803 13 P CB -0.060 31.649 31.700 0.017 0.000 0.782 14 I N -1.042 119.536 120.570 0.014 0.000 2.400 14 I HA -0.120 3.994 4.170 -0.094 0.000 0.248 14 I C 2.339 178.387 176.117 -0.116 0.000 1.109 14 I CA 0.922 62.228 61.300 0.010 0.000 1.425 14 I CB -0.903 37.188 38.000 0.151 0.000 1.094 14 I HN -0.128 nan 8.210 nan 0.000 0.425 15 V N 0.515 120.304 119.914 -0.208 0.000 2.332 15 V HA -0.279 3.785 4.120 -0.094 0.000 0.248 15 V C 2.544 178.594 176.094 -0.074 0.000 1.055 15 V CA 2.259 64.413 62.300 -0.243 0.000 1.038 15 V CB -1.090 30.640 31.823 -0.155 0.000 0.651 15 V HN 0.364 nan 8.190 nan 0.000 0.450 16 K N 1.195 121.564 120.400 -0.051 0.000 2.211 16 K HA -0.220 4.044 4.320 -0.094 0.000 0.204 16 K C 2.191 178.763 176.600 -0.047 0.000 1.047 16 K CA 2.109 58.377 56.287 -0.032 0.000 0.935 16 K CB -0.373 32.113 32.500 -0.023 0.000 0.728 16 K HN 0.768 nan 8.250 nan 0.000 0.452 17 E N -0.470 119.691 120.200 -0.064 0.000 2.140 17 E HA -0.069 4.224 4.350 -0.094 0.000 0.191 17 E C 1.722 178.247 176.600 -0.126 0.000 0.973 17 E CA 0.556 56.909 56.400 -0.078 0.000 0.829 17 E CB 0.189 29.852 29.700 -0.061 0.000 0.781 17 E HN 0.151 nan 8.360 nan 0.000 0.466 18 V N 2.097 121.916 119.914 -0.158 0.000 2.261 18 V HA -0.253 3.810 4.120 -0.094 0.000 0.246 18 V C 2.200 178.178 176.094 -0.195 0.000 1.047 18 V CA 2.146 64.303 62.300 -0.239 0.000 1.015 18 V CB -0.472 31.134 31.823 -0.362 0.000 0.642 18 V HN 0.313 nan 8.190 nan 0.000 0.446 19 E N -0.231 119.935 120.200 -0.057 0.000 2.130 19 E HA -0.244 4.050 4.350 -0.094 0.000 0.196 19 E C 2.357 178.883 176.600 -0.124 0.000 0.998 19 E CA 1.629 58.009 56.400 -0.033 0.000 0.806 19 E CB -0.283 29.448 29.700 0.052 0.000 0.738 19 E HN 0.550 nan 8.360 nan 0.000 0.459 20 S N 0.437 116.071 115.700 -0.110 0.000 2.453 20 S HA -0.177 4.237 4.470 -0.094 0.000 0.231 20 S C 1.971 176.483 174.600 -0.147 0.000 1.005 20 S CA 1.162 59.298 58.200 -0.105 0.000 0.949 20 S CB 0.042 63.196 63.200 -0.076 0.000 0.774 20 S HN 0.278 nan 8.310 nan 0.000 0.510 21 Q N 0.651 120.316 119.800 -0.223 0.000 2.096 21 Q HA 0.016 4.300 4.340 -0.094 0.000 0.197 21 Q C 1.847 177.623 176.000 -0.374 0.000 0.964 21 Q CA 1.534 57.146 55.803 -0.318 0.000 0.838 21 Q CB -0.178 28.280 28.738 -0.466 0.000 0.906 21 Q HN 0.854 nan 8.270 nan 0.000 0.444 22 I N -2.379 117.949 120.570 -0.405 0.000 3.875 22 I HA 0.184 4.297 4.170 -0.094 0.000 0.329 22 I C 1.197 177.135 176.117 -0.299 0.000 1.295 22 I CA 0.036 61.122 61.300 -0.357 0.000 1.129 22 I CB 0.075 37.828 38.000 -0.412 0.000 1.008 22 I HN -0.101 nan 8.210 nan 0.000 0.413 23 T N 1.303 115.722 114.554 -0.225 0.000 2.721 23 T HA -0.253 4.041 4.350 -0.094 0.000 0.268 23 T C 1.647 176.343 174.700 -0.008 0.000 1.038 23 T CA 2.402 64.438 62.100 -0.107 0.000 1.145 23 T CB -0.210 68.619 68.868 -0.066 0.000 0.858 23 T HN 0.507 nan 8.240 nan 0.000 0.459 24 E N 0.726 120.933 120.200 0.013 0.000 2.038 24 E HA -0.130 4.164 4.350 -0.094 0.000 0.195 24 E C 2.321 178.983 176.600 0.102 0.000 1.000 24 E CA 1.644 58.084 56.400 0.067 0.000 0.803 24 E CB -0.360 29.400 29.700 0.100 0.000 0.750 24 E HN 0.475 nan 8.360 nan 0.000 0.448 25 V N -1.968 118.033 119.914 0.146 0.000 2.667 25 V HA -0.144 3.920 4.120 -0.094 0.000 0.252 25 V C 2.064 178.289 176.094 0.219 0.000 1.065 25 V CA 1.914 64.324 62.300 0.184 0.000 1.083 25 V CB -0.896 31.075 31.823 0.248 0.000 0.692 25 V HN 0.318 nan 8.190 nan 0.000 0.468 26 H N 0.444 119.537 119.070 0.039 0.000 2.321 26 H HA -0.122 4.377 4.556 -0.095 0.000 0.300 26 H C 2.375 177.688 175.328 -0.025 0.000 1.087 26 H CA 1.677 57.716 56.048 -0.016 0.000 1.319 26 H CB 0.179 29.901 29.762 -0.067 0.000 1.379 26 H HN 0.309 nan 8.280 nan 0.000 0.501 27 K N 0.758 121.231 120.400 0.121 0.000 2.074 27 K HA -0.144 4.120 4.320 -0.094 0.000 0.209 27 K C 2.202 178.828 176.600 0.043 0.000 1.048 27 K CA 1.098 57.418 56.287 0.056 0.000 0.926 27 K CB -0.168 32.360 32.500 0.046 0.000 0.713 27 K HN 0.141 nan 8.250 nan 0.000 0.444 28 R N -0.492 120.043 120.500 0.059 0.000 2.093 28 R HA 0.039 4.323 4.340 -0.094 0.000 0.224 28 R C 1.990 178.313 176.300 0.039 0.000 1.101 28 R CA 1.101 57.229 56.100 0.047 0.000 0.979 28 R CB -0.134 30.200 30.300 0.056 0.000 0.877 28 R HN 0.191 nan 8.270 nan 0.000 0.441 29 A N 1.477 124.321 122.820 0.041 0.000 1.902 29 A HA -0.187 4.077 4.320 -0.094 0.000 0.217 29 A C 1.669 179.246 177.584 -0.011 0.000 1.181 29 A CA 1.816 53.863 52.037 0.016 0.000 0.623 29 A CB -0.566 18.434 19.000 -0.000 0.000 0.818 29 A HN 0.319 nan 8.150 nan 0.000 0.443 30 D N -0.458 119.928 120.400 -0.024 0.000 2.190 30 D HA -0.146 4.438 4.640 -0.094 0.000 0.200 30 D C 1.913 178.209 176.300 -0.007 0.000 0.992 30 D CA 1.412 55.395 54.000 -0.027 0.000 0.854 30 D CB -0.206 40.575 40.800 -0.030 0.000 0.936 30 D HN 0.680 nan 8.370 nan 0.000 0.462 31 E N -0.162 120.042 120.200 0.006 0.000 2.028 31 E HA -0.113 4.181 4.350 -0.094 0.000 0.190 31 E C 2.295 178.905 176.600 0.018 0.000 0.984 31 E CA 0.878 57.287 56.400 0.015 0.000 0.800 31 E CB 0.105 29.817 29.700 0.020 0.000 0.758 31 E HN 0.202 nan 8.360 nan 0.000 0.448 32 V N -0.076 119.851 119.914 0.022 0.000 2.626 32 V HA -0.167 3.896 4.120 -0.094 0.000 0.252 32 V C 1.910 178.015 176.094 0.019 0.000 1.067 32 V CA 1.254 63.573 62.300 0.031 0.000 1.081 32 V CB -0.528 31.322 31.823 0.045 0.000 0.686 32 V HN 0.213 nan 8.190 nan 0.000 0.468 33 I N 0.662 121.230 120.570 -0.003 0.000 2.286 33 I HA -0.201 3.913 4.170 -0.094 0.000 0.248 33 I C 2.669 178.752 176.117 -0.057 0.000 1.115 33 I CA 2.253 63.530 61.300 -0.038 0.000 1.392 33 I CB -0.412 37.571 38.000 -0.027 0.000 1.065 33 I HN 0.505 nan 8.210 nan 0.000 0.418 34 E N 0.842 121.029 120.200 -0.022 0.000 2.007 34 E HA -0.255 4.039 4.350 -0.094 0.000 0.194 34 E C 2.290 178.923 176.600 0.054 0.000 0.999 34 E CA 1.793 58.193 56.400 0.000 0.000 0.811 34 E CB -0.069 29.649 29.700 0.029 0.000 0.762 34 E HN 0.263 nan 8.360 nan 0.000 0.450 35 S N 0.502 116.238 115.700 0.060 0.000 2.404 35 S HA -0.272 4.141 4.470 -0.094 0.000 0.230 35 S C 1.864 176.507 174.600 0.071 0.000 1.046 35 S CA 1.989 60.230 58.200 0.067 0.000 1.135 35 S CB -0.632 62.590 63.200 0.037 0.000 1.056 35 S HN 0.348 nan 8.310 nan 0.000 0.426 36 N N 0.816 119.537 118.700 0.035 0.000 2.061 36 N HA -0.165 4.519 4.740 -0.094 0.000 0.193 36 N C 1.907 177.322 175.510 -0.159 0.000 1.030 36 N CA 1.668 54.717 53.050 -0.002 0.000 0.856 36 N CB -0.872 37.619 38.487 0.008 0.000 1.023 36 N HN 0.608 nan 8.380 nan 0.000 0.424 37 Q N -0.167 119.510 119.800 -0.206 0.000 2.152 37 Q HA -0.119 4.165 4.340 -0.094 0.000 0.206 37 Q C 1.772 177.690 176.000 -0.137 0.000 0.985 37 Q CA 1.295 56.917 55.803 -0.302 0.000 0.863 37 Q CB -0.367 28.186 28.738 -0.309 0.000 0.904 37 Q HN 0.296 nan 8.270 nan 0.000 0.422 38 F N 0.266 120.136 119.950 -0.133 0.000 2.163 38 F HA 0.071 4.542 4.527 -0.094 0.000 0.297 38 F C 2.273 178.056 175.800 -0.028 0.000 1.094 38 F CA 1.260 59.223 58.000 -0.062 0.000 1.290 38 F CB -0.311 38.667 39.000 -0.037 0.000 1.017 38 F HN 0.037 nan 8.300 nan 0.000 0.483 39 R N -0.236 120.411 120.500 0.246 0.000 2.105 39 R HA -0.152 4.132 4.340 -0.094 0.000 0.239 39 R C 2.073 178.465 176.300 0.154 0.000 1.135 39 R CA 1.751 57.957 56.100 0.177 0.000 0.967 39 R CB -0.447 29.942 30.300 0.148 0.000 0.861 39 R HN 0.218 nan 8.270 nan 0.000 0.442 40 V N 0.992 120.917 119.914 0.019 0.000 2.358 40 V HA -0.234 3.830 4.120 -0.094 0.000 0.246 40 V C 2.187 178.305 176.094 0.041 0.000 1.047 40 V CA 1.449 63.711 62.300 -0.064 0.000 1.035 40 V CB -0.471 31.111 31.823 -0.402 0.000 0.658 40 V HN 0.313 nan 8.190 nan 0.000 0.452 41 L N 0.032 121.289 121.223 0.056 0.000 2.027 41 L HA -0.101 4.183 4.340 -0.094 0.000 0.206 41 L C 2.489 179.474 176.870 0.191 0.000 1.074 41 L CA 1.935 56.821 54.840 0.076 0.000 0.745 41 L CB -0.622 41.433 42.059 -0.007 0.000 0.898 41 L HN 0.220 nan 8.230 nan 0.000 0.433 42 E N -0.923 119.431 120.200 0.258 0.000 2.208 42 E HA -0.160 4.134 4.350 -0.094 0.000 0.193 42 E C 2.327 179.077 176.600 0.250 0.000 0.988 42 E CA 1.085 57.638 56.400 0.254 0.000 0.828 42 E CB -0.185 29.677 29.700 0.270 0.000 0.763 42 E HN 0.537 nan 8.360 nan 0.000 0.478 43 S N -0.079 115.808 115.700 0.312 0.000 2.368 43 S HA -0.114 4.300 4.470 -0.094 0.000 0.224 43 S C 1.761 176.645 174.600 0.474 0.000 1.029 43 S CA 0.631 59.064 58.200 0.389 0.000 0.988 43 S CB -0.205 63.244 63.200 0.415 0.000 0.838 43 S HN 0.097 nan 8.310 nan 0.000 0.462 44 F N 2.058 122.121 119.950 0.188 0.000 2.161 44 F HA 0.072 4.543 4.527 -0.094 0.000 0.300 44 F C 2.560 178.403 175.800 0.071 0.000 1.089 44 F CA 0.842 58.919 58.000 0.128 0.000 1.282 44 F CB -1.218 37.817 39.000 0.058 0.000 1.010 44 F HN 0.346 nan 8.300 nan 0.000 0.485 45 G N -0.819 108.127 108.800 0.244 0.000 2.402 45 G HA2 -0.293 3.611 3.960 -0.094 0.000 0.216 45 G HA3 -0.293 3.611 3.960 -0.094 0.000 0.216 45 G C 1.723 176.662 174.900 0.065 0.000 1.162 45 G CA 0.830 46.002 45.100 0.121 0.000 0.777 45 G HN 0.315 nan 8.290 nan 0.000 0.539 46 K N -0.245 120.192 120.400 0.061 0.000 2.147 46 K HA -0.096 4.167 4.320 -0.094 0.000 0.205 46 K C 1.668 178.133 176.600 -0.225 0.000 1.049 46 K CA 1.051 57.288 56.287 -0.083 0.000 0.936 46 K CB -0.123 32.306 32.500 -0.118 0.000 0.722 46 K HN 0.405 nan 8.250 nan 0.000 0.446 47 H N 0.072 119.148 119.070 0.011 0.000 2.520 47 H HA 0.163 4.663 4.556 -0.094 0.000 0.284 47 H C -0.212 175.062 175.328 -0.090 0.000 1.037 47 H CA 0.127 56.156 56.048 -0.032 0.000 1.168 47 H CB 0.558 30.282 29.762 -0.063 0.000 1.497 47 H HN 0.139 nan 8.280 nan 0.000 0.547 48 K N 1.305 121.705 120.400 -0.000 0.000 2.975 48 K HA -0.158 4.105 4.320 -0.094 0.000 0.257 48 K C 0.529 177.058 176.600 -0.119 0.000 1.005 48 K CA 0.312 56.583 56.287 -0.027 0.000 0.738 48 K CB -1.277 31.229 32.500 0.010 0.000 1.236 48 K HN 0.363 nan 8.250 nan 0.000 0.483 49 I N -0.988 119.384 120.570 -0.330 0.000 2.826 49 I HA 0.088 4.202 4.170 -0.094 0.000 0.295 49 I C 0.379 176.233 176.117 -0.440 0.000 1.213 49 I CA 0.798 61.607 61.300 -0.818 0.000 1.436 49 I CB 1.064 38.495 38.000 -0.949 0.000 1.348 49 I HN 0.143 nan 8.210 nan 0.000 0.570 50 S N 3.275 118.846 115.700 -0.215 0.000 2.715 50 S HA 0.481 4.895 4.470 -0.094 0.000 0.307 50 S C 0.669 174.955 174.600 -0.523 0.000 1.119 50 S CA 0.008 58.085 58.200 -0.204 0.000 0.937 50 S CB 1.476 64.637 63.200 -0.065 0.000 1.150 50 S HN 0.747 nan 8.310 nan 0.000 0.521 51 D N 0.960 121.051 120.400 -0.515 0.000 2.350 51 D HA -0.083 4.501 4.640 -0.094 0.000 0.216 51 D C 1.775 177.857 176.300 -0.365 0.000 0.968 51 D CA 1.164 54.773 54.000 -0.653 0.000 0.894 51 D CB -0.366 40.354 40.800 -0.133 0.000 0.909 51 D HN 0.395 nan 8.370 nan 0.000 0.520 52 S N -0.350 115.197 115.700 -0.254 0.000 2.465 52 S HA -0.261 4.153 4.470 -0.094 0.000 0.241 52 S C 1.434 175.851 174.600 -0.306 0.000 1.000 52 S CA 0.794 58.864 58.200 -0.218 0.000 0.964 52 S CB -0.686 62.387 63.200 -0.213 0.000 0.763 52 S HN 0.406 nan 8.310 nan 0.000 0.512 53 H N -0.314 118.501 119.070 -0.424 0.000 2.544 53 H HA 0.312 4.812 4.556 -0.094 0.000 0.269 53 H C 0.642 175.906 175.328 -0.107 0.000 0.970 53 H CA 0.773 56.610 56.048 -0.352 0.000 1.219 53 H CB -0.135 29.224 29.762 -0.672 0.000 1.421 53 H HN 0.454 nan 8.280 nan 0.000 0.555 54 F N 0.272 120.238 119.950 0.027 0.000 2.811 54 F HA 0.084 4.556 4.527 -0.093 0.000 0.301 54 F C 0.381 176.226 175.800 0.074 0.000 1.151 54 F CA -0.599 57.447 58.000 0.077 0.000 1.412 54 F CB -0.454 38.582 39.000 0.060 0.000 1.113 54 F HN 0.008 nan 8.300 nan 0.000 0.579 55 I N 2.820 123.489 120.570 0.165 0.000 2.598 55 I HA 0.080 4.194 4.170 -0.094 0.000 0.284 55 I C -2.050 174.123 176.117 0.093 0.000 1.140 55 I CA -3.300 58.062 61.300 0.103 0.000 1.420 55 I CB -0.412 37.602 38.000 0.022 0.000 1.387 55 I HN -0.162 nan 8.210 nan 0.000 0.553 56 P HA 0.182 nan 4.420 nan 0.000 0.276 56 P C -0.176 177.107 177.300 -0.028 0.000 1.230 56 P CA -0.167 62.933 63.100 0.000 0.000 0.776 56 P CB 0.587 32.275 31.700 -0.020 0.000 0.888 57 T N -0.584 113.935 114.554 -0.060 0.000 2.940 57 T HA 0.802 5.096 4.350 -0.094 0.000 0.288 57 T C 0.001 174.645 174.700 -0.094 0.000 1.033 57 T CA -0.441 61.629 62.100 -0.051 0.000 1.033 57 T CB 1.269 70.123 68.868 -0.024 0.000 1.079 57 T HN 0.460 nan 8.240 nan 0.000 0.496 58 T N -2.051 112.463 114.554 -0.065 0.000 2.669 58 T HA 0.804 5.098 4.350 -0.094 0.000 0.283 58 T C 1.074 175.736 174.700 -0.062 0.000 1.019 58 T CA -0.060 61.991 62.100 -0.082 0.000 1.039 58 T CB 0.894 69.715 68.868 -0.078 0.000 1.374 58 T HN 1.911 nan 8.240 nan 0.000 0.523 59 G N 0.507 109.250 108.800 -0.096 0.000 2.574 59 G HA2 -0.332 3.572 3.960 -0.094 0.000 0.301 59 G HA3 -0.332 3.572 3.960 -0.094 0.000 0.301 59 G C 0.493 175.302 174.900 -0.153 0.000 1.166 59 G CA 0.962 45.965 45.100 -0.161 0.000 0.971 59 G HN 0.842 nan 8.290 nan 0.000 0.542 60 Y N 1.923 122.209 120.300 -0.022 0.000 2.286 60 Y HA 0.322 4.816 4.550 -0.094 0.000 0.293 60 Y C 2.577 178.333 175.900 -0.241 0.000 1.124 60 Y CA 1.852 59.895 58.100 -0.095 0.000 1.178 60 Y CB -0.353 38.132 38.460 0.043 0.000 1.010 60 Y HN 1.936 nan 8.280 nan 0.000 0.536 61 G N -0.797 108.003 108.800 0.000 0.000 2.248 61 G HA2 -0.278 3.626 3.960 -0.094 0.000 0.252 61 G HA3 -0.278 3.626 3.960 -0.094 0.000 0.252 61 G C -0.670 174.143 174.900 -0.144 0.000 1.085 61 G CA -0.444 44.607 45.100 -0.081 0.000 0.845 61 G HN 0.245 nan 8.290 nan 0.000 0.494 62 Y N 0.191 120.522 120.300 0.053 0.000 2.352 62 Y HA 0.467 4.961 4.550 -0.093 0.000 0.326 62 Y C 1.315 177.219 175.900 0.008 0.000 1.166 62 Y CA -0.127 57.983 58.100 0.017 0.000 1.182 62 Y CB 1.096 39.562 38.460 0.011 0.000 1.216 62 Y HN 0.373 nan 8.280 nan 0.000 0.474 63 D N 0.149 120.654 120.400 0.175 0.000 3.051 63 D HA -0.195 4.389 4.640 -0.094 0.000 0.218 63 D C -0.941 175.386 176.300 0.045 0.000 1.129 63 D CA 0.459 54.511 54.000 0.087 0.000 0.868 63 D CB -1.072 39.772 40.800 0.074 0.000 1.100 63 D HN 0.540 nan 8.370 nan 0.000 0.429 64 D N 0.972 121.394 120.400 0.037 0.000 2.483 64 D HA 0.126 4.710 4.640 -0.094 0.000 0.220 64 D C 1.677 177.986 176.300 0.016 0.000 1.173 64 D CA -0.450 53.560 54.000 0.016 0.000 0.964 64 D CB 0.125 40.929 40.800 0.006 0.000 1.046 64 D HN 0.108 nan 8.370 nan 0.000 0.517 65 I N 2.158 122.723 120.570 -0.008 0.000 2.226 65 I HA -0.158 3.956 4.170 -0.094 0.000 0.245 65 I C 2.280 178.418 176.117 0.036 0.000 1.100 65 I CA 0.987 62.274 61.300 -0.021 0.000 1.374 65 I CB -1.059 36.873 38.000 -0.113 0.000 1.057 65 I HN 0.410 nan 8.210 nan 0.000 0.413 66 G N 0.540 109.361 108.800 0.035 0.000 2.442 66 G HA2 -0.283 3.621 3.960 -0.094 0.000 0.219 66 G HA3 -0.283 3.621 3.960 -0.094 0.000 0.219 66 G C 1.929 176.994 174.900 0.274 0.000 1.141 66 G CA 0.727 45.966 45.100 0.233 0.000 0.763 66 G HN 0.308 nan 8.290 nan 0.000 0.554 67 R N 0.243 120.816 120.500 0.122 0.000 2.055 67 R HA -0.061 4.223 4.340 -0.094 0.000 0.228 67 R C 2.226 178.529 176.300 0.005 0.000 1.143 67 R CA 1.579 57.702 56.100 0.039 0.000 0.945 67 R CB -0.381 29.918 30.300 -0.002 0.000 0.841 67 R HN 0.159 nan 8.270 nan 0.000 0.429 68 D N -0.346 120.064 120.400 0.017 0.000 2.172 68 D HA -0.162 4.422 4.640 -0.094 0.000 0.196 68 D C 1.669 177.974 176.300 0.008 0.000 0.999 68 D CA 1.945 55.949 54.000 0.007 0.000 0.856 68 D CB -0.267 40.547 40.800 0.024 0.000 0.934 68 D HN 0.346 nan 8.370 nan 0.000 0.453 69 T N 0.260 114.854 114.554 0.066 0.000 2.901 69 T HA -0.015 4.279 4.350 -0.094 0.000 0.252 69 T C 1.854 176.520 174.700 -0.057 0.000 1.035 69 T CA -0.060 62.078 62.100 0.063 0.000 1.142 69 T CB -0.289 68.732 68.868 0.255 0.000 0.869 69 T HN -0.004 nan 8.240 nan 0.000 0.442 70 L N 2.032 123.234 121.223 -0.034 0.000 2.064 70 L HA -0.191 4.093 4.340 -0.094 0.000 0.216 70 L C 2.260 178.995 176.870 -0.225 0.000 1.077 70 L CA 1.829 56.452 54.840 -0.362 0.000 0.766 70 L CB -0.668 41.032 42.059 -0.599 0.000 0.890 70 L HN 0.319 nan 8.230 nan 0.000 0.435 71 E N -0.711 119.384 120.200 -0.175 0.000 2.031 71 E HA -0.255 4.038 4.350 -0.094 0.000 0.193 71 E C 2.020 178.572 176.600 -0.080 0.000 0.994 71 E CA 1.431 57.747 56.400 -0.139 0.000 0.800 71 E CB -0.238 29.404 29.700 -0.098 0.000 0.752 71 E HN 0.491 nan 8.360 nan 0.000 0.447 72 K N 0.641 120.979 120.400 -0.103 0.000 2.555 72 K HA -0.003 4.261 4.320 -0.094 0.000 0.193 72 K C 1.735 178.193 176.600 -0.237 0.000 1.032 72 K CA 0.065 56.292 56.287 -0.100 0.000 1.004 72 K CB 0.404 32.882 32.500 -0.037 0.000 0.804 72 K HN -0.033 nan 8.250 nan 0.000 0.496 73 V N -0.318 119.430 119.914 -0.276 0.000 2.575 73 V HA -0.137 3.927 4.120 -0.094 0.000 0.242 73 V C 1.456 177.546 176.094 -0.008 0.000 1.045 73 V CA 1.034 63.214 62.300 -0.200 0.000 1.065 73 V CB -0.335 31.352 31.823 -0.226 0.000 0.717 73 V HN 0.194 nan 8.190 nan 0.000 0.467 74 Y N 1.121 121.227 120.300 -0.324 0.000 2.128 74 Y HA -0.255 4.239 4.550 -0.094 0.000 0.284 74 Y C 2.558 178.345 175.900 -0.188 0.000 1.154 74 Y CA 1.799 59.613 58.100 -0.476 0.000 1.149 74 Y CB -0.792 37.339 38.460 -0.549 0.000 0.976 74 Y HN 0.211 nan 8.280 nan 0.000 0.505 75 A N -0.327 122.560 122.820 0.112 0.000 1.902 75 A HA -0.240 4.023 4.320 -0.094 0.000 0.217 75 A C 2.005 179.670 177.584 0.136 0.000 1.181 75 A CA 1.985 54.110 52.037 0.147 0.000 0.623 75 A CB -0.876 18.195 19.000 0.118 0.000 0.818 75 A HN 0.452 nan 8.150 nan 0.000 0.443 76 D N -0.379 120.099 120.400 0.131 0.000 2.144 76 D HA -0.112 4.472 4.640 -0.094 0.000 0.199 76 D C 1.734 178.154 176.300 0.199 0.000 0.984 76 D CA 1.693 55.804 54.000 0.186 0.000 0.834 76 D CB -0.025 40.932 40.800 0.262 0.000 0.955 76 D HN 0.211 nan 8.370 nan 0.000 0.465 77 V N -0.296 119.721 119.914 0.172 0.000 2.725 77 V HA -0.023 4.041 4.120 -0.094 0.000 0.247 77 V C 1.543 177.782 176.094 0.241 0.000 1.058 77 V CA 0.577 62.998 62.300 0.202 0.000 1.080 77 V CB -0.480 31.445 31.823 0.171 0.000 0.713 77 V HN 0.073 nan 8.190 nan 0.000 0.465 78 F N 1.352 121.352 119.950 0.084 0.000 2.804 78 F HA 0.446 4.917 4.527 -0.094 0.000 0.303 78 F C 1.931 177.527 175.800 -0.340 0.000 1.154 78 F CA -0.040 57.901 58.000 -0.097 0.000 1.401 78 F CB -0.772 38.212 39.000 -0.027 0.000 1.106 78 F HN 0.316 nan 8.300 nan 0.000 0.568 79 G N 0.157 108.869 108.800 -0.146 0.000 2.147 79 G HA2 -0.055 3.848 3.960 -0.094 0.000 0.244 79 G HA3 -0.055 3.848 3.960 -0.094 0.000 0.244 79 G C 0.360 175.211 174.900 -0.083 0.000 1.005 79 G CA 0.133 45.018 45.100 -0.357 0.000 0.713 79 G HN 0.700 nan 8.290 nan 0.000 0.515 80 A N -0.905 121.937 122.820 0.038 0.000 2.312 80 A HA 0.897 5.160 4.320 -0.094 0.000 0.310 80 A C 0.980 178.623 177.584 0.099 0.000 1.139 80 A CA 0.444 52.530 52.037 0.081 0.000 0.886 80 A CB 0.768 19.839 19.000 0.118 0.000 1.350 80 A HN 0.315 nan 8.150 nan 0.000 0.479 81 E N -0.297 119.961 120.200 0.096 0.000 2.099 81 E HA 0.354 4.648 4.350 -0.094 0.000 0.191 81 E C 0.634 177.286 176.600 0.087 0.000 0.962 81 E CA 0.769 57.223 56.400 0.089 0.000 0.826 81 E CB 0.081 29.824 29.700 0.072 0.000 0.788 81 E HN 0.649 nan 8.360 nan 0.000 0.461 82 A N 1.094 123.967 122.820 0.088 0.000 2.384 82 A HA 0.756 5.020 4.320 -0.094 0.000 0.312 82 A C -0.174 177.466 177.584 0.093 0.000 1.113 82 A CA -0.103 51.980 52.037 0.076 0.000 0.779 82 A CB 1.898 20.936 19.000 0.063 0.000 1.307 82 A HN 0.188 nan 8.150 nan 0.000 0.436 83 G N -1.212 107.628 108.800 0.066 0.000 2.708 83 G HA2 0.609 4.513 3.960 -0.094 0.000 0.289 83 G HA3 0.609 4.513 3.960 -0.094 0.000 0.289 83 G C -2.111 172.796 174.900 0.011 0.000 1.416 83 G CA -0.458 44.686 45.100 0.074 0.000 0.829 83 G HN 1.158 nan 8.290 nan 0.000 0.480 84 L N 1.255 122.476 121.223 -0.002 0.000 2.492 84 L HA 0.494 4.778 4.340 -0.094 0.000 0.259 84 L C -0.676 176.135 176.870 -0.098 0.000 1.229 84 L CA -0.699 54.103 54.840 -0.062 0.000 0.903 84 L CB 1.466 43.493 42.059 -0.053 0.000 1.114 84 L HN 0.595 nan 8.230 nan 0.000 0.494 85 V N 5.677 125.472 119.914 -0.200 0.000 2.313 85 V HA 0.856 4.920 4.120 -0.094 0.000 0.278 85 V C -0.664 175.280 176.094 -0.251 0.000 1.017 85 V CA -0.030 62.096 62.300 -0.289 0.000 0.823 85 V CB 0.914 32.305 31.823 -0.721 0.000 1.010 85 V HN 0.785 nan 8.190 nan 0.000 0.443 86 R N 4.062 124.468 120.500 -0.156 0.000 2.663 86 R HA 0.584 4.868 4.340 -0.094 0.000 0.267 86 R C -2.786 173.472 176.300 -0.070 0.000 1.038 86 R CA -1.666 54.366 56.100 -0.114 0.000 0.886 86 R CB 0.834 31.070 30.300 -0.106 0.000 1.249 86 R HN 0.230 nan 8.270 nan 0.000 0.463 87 P HA -0.209 nan 4.420 nan 0.000 0.218 87 P C 0.655 177.955 177.300 -0.001 0.000 1.146 87 P CA 1.272 64.367 63.100 -0.009 0.000 0.813 87 P CB 0.239 31.936 31.700 -0.003 0.000 0.778 88 Q N -0.171 119.614 119.800 -0.026 0.000 2.045 88 Q HA -0.129 4.154 4.340 -0.094 0.000 0.206 88 Q C 0.740 176.734 176.000 -0.010 0.000 0.991 88 Q CA 1.063 56.855 55.803 -0.018 0.000 0.851 88 Q CB -1.484 27.221 28.738 -0.055 0.000 0.911 88 Q HN 0.291 nan 8.270 nan 0.000 0.418 89 I N 2.040 122.550 120.570 -0.100 0.000 2.680 89 I HA -0.099 4.015 4.170 -0.094 0.000 0.286 89 I C 1.083 177.239 176.117 0.066 0.000 1.144 89 I CA 0.373 61.580 61.300 -0.155 0.000 1.370 89 I CB -0.060 37.829 38.000 -0.185 0.000 1.420 89 I HN 0.247 nan 8.210 nan 0.000 0.540 90 I N 3.112 123.858 120.570 0.294 0.000 3.812 90 I HA 0.295 4.408 4.170 -0.094 0.000 0.320 90 I C 0.401 176.609 176.117 0.151 0.000 1.276 90 I CA 0.023 61.441 61.300 0.197 0.000 1.164 90 I CB -0.487 37.617 38.000 0.174 0.000 1.009 90 I HN 0.638 nan 8.210 nan 0.000 0.431 91 S N -1.381 114.413 115.700 0.158 0.000 2.653 91 S HA 0.358 4.772 4.470 -0.094 0.000 0.264 91 S C 0.520 175.184 174.600 0.107 0.000 1.070 91 S CA -0.414 57.858 58.200 0.121 0.000 0.885 91 S CB 0.317 63.582 63.200 0.108 0.000 1.157 91 S HN 0.108 nan 8.310 nan 0.000 0.479 92 G N 0.534 109.379 108.800 0.075 0.000 2.394 92 G HA2 0.066 3.970 3.960 -0.094 0.000 0.215 92 G HA3 0.066 3.970 3.960 -0.094 0.000 0.215 92 G C 1.040 175.985 174.900 0.075 0.000 1.165 92 G CA 1.448 46.572 45.100 0.039 0.000 0.784 92 G HN 0.842 nan 8.290 nan 0.000 0.535 93 T N -0.518 114.103 114.554 0.112 0.000 2.951 93 T HA -0.041 4.253 4.350 -0.094 0.000 0.268 93 T C 1.869 176.684 174.700 0.192 0.000 1.073 93 T CA 1.131 63.335 62.100 0.173 0.000 1.134 93 T CB -0.297 68.680 68.868 0.181 0.000 0.884 93 T HN 0.548 nan 8.240 nan 0.000 0.479 94 H N 0.844 119.946 119.070 0.053 0.000 2.293 94 H HA -0.002 4.497 4.556 -0.094 0.000 0.300 94 H C 2.531 177.878 175.328 0.030 0.000 1.082 94 H CA 0.920 56.990 56.048 0.036 0.000 1.308 94 H CB -0.077 29.698 29.762 0.021 0.000 1.375 94 H HN 0.364 nan 8.280 nan 0.000 0.495 95 A N 0.869 123.732 122.820 0.072 0.000 1.917 95 A HA -0.182 4.081 4.320 -0.094 0.000 0.219 95 A C 2.415 180.012 177.584 0.023 0.000 1.182 95 A CA 1.792 53.806 52.037 -0.038 0.000 0.633 95 A CB -0.728 18.213 19.000 -0.099 0.000 0.819 95 A HN 0.483 nan 8.150 nan 0.000 0.448 96 I N -1.277 119.351 120.570 0.097 0.000 2.286 96 I HA -0.172 3.942 4.170 -0.094 0.000 0.245 96 I C 2.750 178.879 176.117 0.021 0.000 1.104 96 I CA 1.149 62.515 61.300 0.110 0.000 1.397 96 I CB -0.453 37.691 38.000 0.239 0.000 1.072 96 I HN 0.396 nan 8.210 nan 0.000 0.417 97 S N 0.678 116.454 115.700 0.127 0.000 2.444 97 S HA -0.281 4.132 4.470 -0.094 0.000 0.225 97 S C 2.147 176.884 174.600 0.228 0.000 1.042 97 S CA 2.755 61.098 58.200 0.238 0.000 1.132 97 S CB -0.610 62.758 63.200 0.281 0.000 1.099 97 S HN 0.447 nan 8.310 nan 0.000 0.417 98 T N 2.479 117.128 114.554 0.159 0.000 2.635 98 T HA -0.309 3.985 4.350 -0.094 0.000 0.265 98 T C 1.925 176.636 174.700 0.019 0.000 1.058 98 T CA 2.151 64.287 62.100 0.060 0.000 1.162 98 T CB -1.194 67.629 68.868 -0.076 0.000 0.859 98 T HN 0.634 nan 8.240 nan 0.000 0.449 99 A N 1.131 123.913 122.820 -0.063 0.000 1.865 99 A HA -0.045 4.218 4.320 -0.094 0.000 0.217 99 A C 2.411 179.842 177.584 -0.255 0.000 1.191 99 A CA 1.600 53.526 52.037 -0.184 0.000 0.623 99 A CB -0.848 17.937 19.000 -0.358 0.000 0.826 99 A HN 0.513 nan 8.150 nan 0.000 0.444 100 L N -2.383 118.674 121.223 -0.277 0.000 2.005 100 L HA -0.145 4.139 4.340 -0.094 0.000 0.207 100 L C 2.598 179.318 176.870 -0.249 0.000 1.072 100 L CA 1.534 56.208 54.840 -0.277 0.000 0.744 100 L CB -0.870 41.092 42.059 -0.161 0.000 0.895 100 L HN 0.348 nan 8.230 nan 0.000 0.433 101 F N 0.808 120.669 119.950 -0.149 0.000 2.171 101 F HA -0.104 4.367 4.527 -0.094 0.000 0.300 101 F C 2.543 178.236 175.800 -0.177 0.000 1.090 101 F CA 1.405 59.277 58.000 -0.214 0.000 1.293 101 F CB -1.022 37.873 39.000 -0.174 0.000 1.013 101 F HN 0.049 nan 8.300 nan 0.000 0.486 102 G N -0.519 108.319 108.800 0.063 0.000 2.564 102 G HA2 -0.151 3.753 3.960 -0.094 0.000 0.216 102 G HA3 -0.151 3.753 3.960 -0.094 0.000 0.216 102 G C 1.410 176.315 174.900 0.008 0.000 1.124 102 G CA 1.046 46.167 45.100 0.036 0.000 0.764 102 G HN 0.438 nan 8.290 nan 0.000 0.550 103 I N -1.273 119.265 120.570 -0.052 0.000 4.607 103 I HA 0.270 4.383 4.170 -0.094 0.000 0.324 103 I C 0.281 176.334 176.117 -0.105 0.000 1.279 103 I CA -0.123 61.145 61.300 -0.052 0.000 1.286 103 I CB 0.413 38.367 38.000 -0.077 0.000 1.265 103 I HN -0.072 nan 8.210 nan 0.000 0.446 104 L N 3.154 124.259 121.223 -0.197 0.000 2.305 104 L HA 0.362 4.646 4.340 -0.094 0.000 0.281 104 L C -0.093 176.631 176.870 -0.244 0.000 1.085 104 L CA -0.165 54.513 54.840 -0.270 0.000 0.813 104 L CB 0.596 42.360 42.059 -0.492 0.000 1.157 104 L HN 0.095 nan 8.230 nan 0.000 0.436 105 R N 2.805 123.202 120.500 -0.172 0.000 2.888 105 R HA 0.488 4.772 4.340 -0.094 0.000 0.266 105 R C -2.628 173.624 176.300 -0.079 0.000 1.020 105 R CA -2.585 53.449 56.100 -0.111 0.000 0.963 105 R CB 1.048 31.312 30.300 -0.059 0.000 1.197 105 R HN 0.191 nan 8.270 nan 0.000 0.481 106 P HA 0.044 nan 4.420 nan 0.000 0.261 106 P C 0.619 177.923 177.300 0.007 0.000 1.183 106 P CA 1.191 64.303 63.100 0.020 0.000 0.761 106 P CB 0.284 32.019 31.700 0.060 0.000 0.785 107 G N 2.102 110.908 108.800 0.010 0.000 2.253 107 G HA2 -0.150 3.754 3.960 -0.094 0.000 0.209 107 G HA3 -0.150 3.754 3.960 -0.094 0.000 0.209 107 G C 0.064 174.974 174.900 0.016 0.000 0.997 107 G CA -0.398 44.712 45.100 0.017 0.000 0.640 107 G HN 0.471 nan 8.290 nan 0.000 0.496 108 D N 0.936 121.329 120.400 -0.012 0.000 2.411 108 D HA 0.578 5.162 4.640 -0.094 0.000 0.251 108 D C 0.311 176.616 176.300 0.008 0.000 1.201 108 D CA 0.152 54.141 54.000 -0.019 0.000 0.996 108 D CB 0.793 41.553 40.800 -0.066 0.000 1.101 108 D HN 0.468 nan 8.370 nan 0.000 0.504 109 E N 0.232 120.438 120.200 0.010 0.000 2.246 109 E HA 0.303 4.597 4.350 -0.094 0.000 0.266 109 E C -0.922 175.713 176.600 0.059 0.000 0.880 109 E CA -0.792 55.639 56.400 0.052 0.000 0.762 109 E CB 2.328 32.047 29.700 0.032 0.000 1.180 109 E HN 0.125 nan 8.360 nan 0.000 0.416 110 L N 3.766 125.089 121.223 0.167 0.000 2.380 110 L HA 0.319 4.603 4.340 -0.094 0.000 0.273 110 L C -1.281 175.746 176.870 0.261 0.000 1.138 110 L CA -0.295 54.680 54.840 0.226 0.000 0.832 110 L CB 0.578 42.854 42.059 0.362 0.000 1.124 110 L HN 0.461 nan 8.230 nan 0.000 0.454 111 L N 5.962 127.300 121.223 0.191 0.000 2.388 111 L HA 0.398 4.681 4.340 -0.094 0.000 0.267 111 L C -1.419 175.563 176.870 0.187 0.000 0.995 111 L CA -0.145 54.784 54.840 0.149 0.000 0.864 111 L CB 0.702 42.778 42.059 0.029 0.000 1.216 111 L HN 0.488 nan 8.230 nan 0.000 0.430 112 Y N 5.073 125.465 120.300 0.152 0.000 2.393 112 Y HA 0.264 4.758 4.550 -0.094 0.000 0.338 112 Y C 1.400 177.340 175.900 0.066 0.000 1.029 112 Y CA 0.313 58.499 58.100 0.144 0.000 1.239 112 Y CB 1.126 39.732 38.460 0.242 0.000 1.170 112 Y HN 0.659 nan 8.280 nan 0.000 0.515 113 I N -0.996 119.590 120.570 0.028 0.000 4.181 113 I HA 0.123 4.237 4.170 -0.094 0.000 0.331 113 I C 1.097 177.207 176.117 -0.012 0.000 1.312 113 I CA 0.313 61.611 61.300 -0.003 0.000 1.146 113 I CB 0.250 38.219 38.000 -0.053 0.000 1.074 113 I HN 0.504 nan 8.210 nan 0.000 0.402 114 T N -0.471 114.112 114.554 0.049 0.000 3.324 114 T HA 0.565 4.859 4.350 -0.094 0.000 0.250 114 T C 1.001 175.856 174.700 0.258 0.000 1.059 114 T CA 0.239 62.434 62.100 0.158 0.000 0.951 114 T CB -0.733 68.271 68.868 0.228 0.000 1.030 114 T HN 0.822 nan 8.240 nan 0.000 0.576 115 G N 1.473 110.391 108.800 0.196 0.000 2.632 115 G HA2 -0.186 3.718 3.960 -0.094 0.000 0.224 115 G HA3 -0.186 3.718 3.960 -0.094 0.000 0.224 115 G C -0.606 174.415 174.900 0.202 0.000 1.341 115 G CA -0.767 44.434 45.100 0.168 0.000 0.880 115 G HN 0.515 nan 8.290 nan 0.000 0.566 116 K N 1.988 122.471 120.400 0.137 0.000 2.436 116 K HA 0.221 4.485 4.320 -0.094 0.000 0.282 116 K C -1.562 175.106 176.600 0.112 0.000 1.044 116 K CA -0.555 55.796 56.287 0.107 0.000 1.028 116 K CB 0.475 33.021 32.500 0.077 0.000 0.919 116 K HN 0.405 nan 8.250 nan 0.000 0.474 117 P HA 0.030 nan 4.420 nan 0.000 0.277 117 P C -0.426 176.837 177.300 -0.061 0.000 1.240 117 P CA -0.361 62.698 63.100 -0.068 0.000 0.798 117 P CB 0.223 31.577 31.700 -0.577 0.000 0.979 118 Y N -0.229 120.091 120.300 0.033 0.000 2.648 118 Y HA -0.112 4.382 4.550 -0.093 0.000 0.353 118 Y C 1.614 177.542 175.900 0.048 0.000 1.271 118 Y CA 0.178 58.328 58.100 0.083 0.000 1.483 118 Y CB -0.901 37.623 38.460 0.106 0.000 1.359 118 Y HN 0.344 nan 8.280 nan 0.000 0.669 119 D N 0.496 121.000 120.400 0.174 0.000 2.133 119 D HA -0.199 4.385 4.640 -0.094 0.000 0.192 119 D C 1.681 177.867 176.300 -0.190 0.000 1.001 119 D CA 2.664 56.685 54.000 0.035 0.000 0.844 119 D CB -0.255 40.660 40.800 0.191 0.000 0.944 119 D HN 0.827 nan 8.370 nan 0.000 0.447 120 T N -0.046 114.342 114.554 -0.277 0.000 3.113 120 T HA 0.089 4.382 4.350 -0.094 0.000 0.256 120 T C 1.799 176.257 174.700 -0.404 0.000 1.131 120 T CA -0.158 61.816 62.100 -0.210 0.000 1.074 120 T CB 0.096 69.019 68.868 0.091 0.000 0.944 120 T HN 0.159 nan 8.240 nan 0.000 0.516 121 L N 0.817 121.586 121.223 -0.755 0.000 2.201 121 L HA -0.053 4.231 4.340 -0.094 0.000 0.212 121 L C 2.573 179.118 176.870 -0.543 0.000 1.105 121 L CA 1.326 55.776 54.840 -0.650 0.000 0.775 121 L CB -0.459 41.118 42.059 -0.803 0.000 0.913 121 L HN 0.398 nan 8.230 nan 0.000 0.440 122 E N 0.253 120.204 120.200 -0.415 0.000 2.049 122 E HA -0.298 3.996 4.350 -0.094 0.000 0.198 122 E C 1.977 178.422 176.600 -0.258 0.000 1.007 122 E CA 1.815 58.039 56.400 -0.293 0.000 0.809 122 E CB 0.018 29.606 29.700 -0.187 0.000 0.749 122 E HN 0.496 nan 8.360 nan 0.000 0.450 123 E N 0.367 120.446 120.200 -0.201 0.000 2.077 123 E HA -0.175 4.119 4.350 -0.094 0.000 0.193 123 E C 2.112 178.635 176.600 -0.130 0.000 0.989 123 E CA 0.850 57.173 56.400 -0.128 0.000 0.800 123 E CB -0.053 29.599 29.700 -0.080 0.000 0.746 123 E HN 0.237 nan 8.360 nan 0.000 0.452 124 I N 0.567 121.025 120.570 -0.187 0.000 2.091 124 I HA -0.274 3.840 4.170 -0.094 0.000 0.239 124 I C 2.274 178.120 176.117 -0.453 0.000 1.061 124 I CA 1.372 62.567 61.300 -0.175 0.000 1.317 124 I CB -0.353 37.513 38.000 -0.224 0.000 1.031 124 I HN 0.123 nan 8.210 nan 0.000 0.401 125 V N -0.725 118.694 119.914 -0.825 0.000 3.444 125 V HA 0.257 4.320 4.120 -0.094 0.000 0.271 125 V C 1.329 177.176 176.094 -0.411 0.000 1.188 125 V CA 0.459 62.072 62.300 -1.144 0.000 1.168 125 V CB -1.097 29.912 31.823 -1.358 0.000 0.810 125 V HN 0.676 nan 8.190 nan 0.000 0.500 126 G N -0.203 108.467 108.800 -0.216 0.000 2.225 126 G HA2 -0.212 3.692 3.960 -0.094 0.000 0.264 126 G HA3 -0.212 3.692 3.960 -0.094 0.000 0.264 126 G C 0.319 175.205 174.900 -0.023 0.000 1.060 126 G CA 0.395 45.470 45.100 -0.041 0.000 0.833 126 G HN 1.186 nan 8.290 nan 0.000 0.498 127 V N -0.808 119.072 119.914 -0.057 0.000 3.319 127 V HA 0.408 4.472 4.120 -0.094 0.000 0.317 127 V C 1.865 177.936 176.094 -0.037 0.000 1.411 127 V CA 1.039 63.328 62.300 -0.019 0.000 1.112 127 V CB 0.169 32.001 31.823 0.016 0.000 1.031 127 V HN 0.453 nan 8.190 nan 0.000 0.448 128 R N 0.024 120.491 120.500 -0.055 0.000 1.850 128 R HA 0.411 4.695 4.340 -0.094 0.000 0.152 128 R C 1.395 177.672 176.300 -0.038 0.000 2.001 128 R CA 0.962 57.028 56.100 -0.057 0.000 1.578 128 R CB -0.390 29.861 30.300 -0.081 0.000 1.261 128 R HN 0.416 nan 8.270 nan 0.000 0.478 129 G N 0.903 109.683 108.800 -0.034 0.000 2.447 129 G HA2 0.162 4.066 3.960 -0.094 0.000 0.269 129 G HA3 0.162 4.066 3.960 -0.094 0.000 0.269 129 G C -0.524 174.373 174.900 -0.005 0.000 1.455 129 G CA -0.003 45.087 45.100 -0.017 0.000 1.061 129 G HN 0.306 nan 8.290 nan 0.000 0.545 130 K N -3.097 117.306 120.400 0.005 0.000 2.685 130 K HA 0.421 4.685 4.320 -0.094 0.000 0.290 130 K C 0.167 176.777 176.600 0.016 0.000 1.018 130 K CA -0.065 56.231 56.287 0.016 0.000 0.860 130 K CB 0.854 33.361 32.500 0.011 0.000 1.498 130 K HN 1.593 nan 8.250 nan 0.000 0.390 131 G N 0.388 109.201 108.800 0.021 0.000 2.203 131 G HA2 -0.238 3.666 3.960 -0.094 0.000 0.263 131 G HA3 -0.238 3.666 3.960 -0.094 0.000 0.263 131 G C 0.233 175.145 174.900 0.019 0.000 1.012 131 G CA 0.688 45.795 45.100 0.011 0.000 0.749 131 G HN 0.780 nan 8.290 nan 0.000 0.512 132 V N -3.019 116.919 119.914 0.039 0.000 3.177 132 V HA 0.669 4.732 4.120 -0.094 0.000 0.342 132 V C 1.615 177.751 176.094 0.069 0.000 1.379 132 V CA 0.212 62.536 62.300 0.040 0.000 1.191 132 V CB -0.114 31.728 31.823 0.032 0.000 1.167 132 V HN 2.060 nan 8.190 nan 0.000 0.471 133 G N 1.568 110.426 108.800 0.098 0.000 2.298 133 G HA2 -0.240 3.663 3.960 -0.094 0.000 0.287 133 G HA3 -0.240 3.663 3.960 -0.094 0.000 0.287 133 G C 0.189 175.309 174.900 0.367 0.000 1.075 133 G CA 0.663 45.882 45.100 0.199 0.000 0.960 133 G HN 1.317 nan 8.290 nan 0.000 0.502 134 S N -1.258 114.662 115.700 0.367 0.000 2.694 134 S HA 0.742 5.155 4.470 -0.094 0.000 0.278 134 S C 1.261 176.291 174.600 0.716 0.000 1.152 134 S CA -0.159 58.339 58.200 0.497 0.000 1.010 134 S CB 0.755 64.101 63.200 0.244 0.000 1.104 134 S HN 0.227 nan 8.310 nan 0.000 0.547 135 F N 0.996 121.081 119.950 0.226 0.000 2.161 135 F HA 0.029 4.500 4.527 -0.093 0.000 0.300 135 F C 2.586 178.482 175.800 0.160 0.000 1.089 135 F CA 1.037 59.117 58.000 0.134 0.000 1.282 135 F CB -1.008 37.976 39.000 -0.027 0.000 1.010 135 F HN 0.552 nan 8.300 nan 0.000 0.485 136 K N 1.078 121.666 120.400 0.313 0.000 2.049 136 K HA -0.244 4.020 4.320 -0.094 0.000 0.219 136 K C 1.511 178.183 176.600 0.120 0.000 1.056 136 K CA 2.255 58.647 56.287 0.175 0.000 0.946 136 K CB -0.542 32.028 32.500 0.116 0.000 0.723 136 K HN 0.447 nan 8.250 nan 0.000 0.453 137 E N -1.572 118.682 120.200 0.090 0.000 2.502 137 E HA -0.088 4.206 4.350 -0.094 0.000 0.194 137 E C 0.646 177.101 176.600 -0.242 0.000 1.062 137 E CA 0.274 56.621 56.400 -0.088 0.000 0.867 137 E CB 0.043 29.641 29.700 -0.170 0.000 0.888 137 E HN 0.366 nan 8.360 nan 0.000 0.510 138 Y N 0.434 120.782 120.300 0.080 0.000 2.527 138 Y HA 0.185 4.678 4.550 -0.094 0.000 0.247 138 Y C -0.178 175.723 175.900 0.002 0.000 1.138 138 Y CA -0.621 57.502 58.100 0.040 0.000 1.228 138 Y CB 0.238 38.724 38.460 0.044 0.000 1.252 138 Y HN -0.002 nan 8.280 nan 0.000 0.531 139 N N 0.116 118.895 118.700 0.133 0.000 2.741 139 N HA -0.223 4.461 4.740 -0.094 0.000 0.250 139 N C -0.904 174.647 175.510 0.069 0.000 1.115 139 N CA 0.561 53.665 53.050 0.089 0.000 0.724 139 N CB -1.721 36.803 38.487 0.061 0.000 1.090 139 N HN 0.232 nan 8.380 nan 0.000 0.558 140 I N 1.089 121.691 120.570 0.053 0.000 2.301 140 I HA 0.279 4.392 4.170 -0.094 0.000 0.292 140 I C 1.499 177.702 176.117 0.143 0.000 1.046 140 I CA -0.510 60.758 61.300 -0.053 0.000 1.282 140 I CB 0.773 38.471 38.000 -0.503 0.000 1.409 140 I HN 0.156 nan 8.210 nan 0.000 0.484 141 G N 5.227 114.109 108.800 0.136 0.000 2.594 141 G HA2 0.204 4.108 3.960 -0.094 0.000 0.243 141 G HA3 0.204 4.108 3.960 -0.094 0.000 0.243 141 G C -1.327 173.769 174.900 0.327 0.000 1.229 141 G CA 0.129 45.348 45.100 0.199 0.000 0.843 141 G HN 0.565 nan 8.290 nan 0.000 0.578 142 Y N 0.642 121.019 120.300 0.129 0.000 2.519 142 Y HA 0.544 5.038 4.550 -0.094 0.000 0.336 142 Y C -1.424 174.511 175.900 0.059 0.000 1.089 142 Y CA -1.659 56.499 58.100 0.097 0.000 1.025 142 Y CB 1.914 40.393 38.460 0.031 0.000 1.318 142 Y HN 0.493 nan 8.280 nan 0.000 0.452 143 N N 3.420 121.770 118.700 -0.583 0.000 2.478 143 N HA 0.552 5.236 4.740 -0.094 0.000 0.291 143 N C -1.674 173.524 175.510 -0.521 0.000 1.090 143 N CA -0.353 52.305 53.050 -0.654 0.000 0.911 143 N CB 2.145 40.507 38.487 -0.208 0.000 1.546 143 N HN 0.860 nan 8.380 nan 0.000 0.500 144 A N 2.512 124.992 122.820 -0.567 0.000 2.376 144 A HA 0.360 4.623 4.320 -0.094 0.000 0.298 144 A C 0.245 177.805 177.584 -0.040 0.000 1.271 144 A CA -0.365 51.614 52.037 -0.096 0.000 0.926 144 A CB -0.112 18.881 19.000 -0.011 0.000 1.141 144 A HN 0.378 nan 8.150 nan 0.000 0.539 145 V N 6.364 126.291 119.914 0.022 0.000 2.439 145 V HA 0.155 4.219 4.120 -0.094 0.000 0.271 145 V C -1.942 174.171 176.094 0.031 0.000 1.040 145 V CA -1.029 61.280 62.300 0.016 0.000 1.002 145 V CB 0.708 32.541 31.823 0.017 0.000 1.000 145 V HN 0.715 nan 8.190 nan 0.000 0.477 146 P HA 0.237 nan 4.420 nan 0.000 0.272 146 P C -0.142 177.169 177.300 0.018 0.000 1.230 146 P CA -0.233 62.884 63.100 0.029 0.000 0.788 146 P CB 0.651 32.361 31.700 0.017 0.000 0.949 147 L N 0.159 121.404 121.223 0.036 0.000 2.488 147 L HA 0.309 4.593 4.340 -0.094 0.000 0.249 147 L C 1.005 177.877 176.870 0.004 0.000 1.151 147 L CA -0.592 54.265 54.840 0.027 0.000 0.806 147 L CB -0.079 42.038 42.059 0.096 0.000 1.261 147 L HN 0.294 nan 8.230 nan 0.000 0.484 148 T N -0.434 114.115 114.554 -0.010 0.000 2.855 148 T HA -0.022 4.271 4.350 -0.094 0.000 0.314 148 T C 1.005 175.707 174.700 0.003 0.000 1.077 148 T CA -0.282 61.812 62.100 -0.009 0.000 1.095 148 T CB 0.648 69.507 68.868 -0.015 0.000 0.987 148 T HN 0.519 nan 8.240 nan 0.000 0.546 149 E N 1.099 121.300 120.200 0.001 0.000 2.219 149 E HA -0.066 4.228 4.350 -0.094 0.000 0.198 149 E C 2.141 178.740 176.600 -0.002 0.000 0.998 149 E CA 1.126 57.526 56.400 0.001 0.000 0.818 149 E CB -0.259 29.441 29.700 0.000 0.000 0.741 149 E HN 0.787 nan 8.360 nan 0.000 0.477 150 G N -0.826 107.973 108.800 -0.001 0.000 2.985 150 G HA2 0.220 4.124 3.960 -0.094 0.000 0.209 150 G HA3 0.220 4.124 3.960 -0.094 0.000 0.209 150 G C 0.973 175.870 174.900 -0.005 0.000 1.165 150 G CA 0.053 45.151 45.100 -0.003 0.000 0.776 150 G HN 0.408 nan 8.290 nan 0.000 0.541 151 G N -0.495 108.306 108.800 0.002 0.000 2.160 151 G HA2 -0.206 3.697 3.960 -0.094 0.000 0.244 151 G HA3 -0.206 3.697 3.960 -0.094 0.000 0.244 151 G C 0.118 175.060 174.900 0.070 0.000 1.022 151 G CA 0.040 45.139 45.100 -0.002 0.000 0.741 151 G HN 0.274 nan 8.290 nan 0.000 0.508 152 L N -0.369 120.907 121.223 0.089 0.000 2.365 152 L HA 0.736 5.020 4.340 -0.094 0.000 0.267 152 L C 1.205 178.069 176.870 -0.009 0.000 1.033 152 L CA -1.039 53.875 54.840 0.124 0.000 0.802 152 L CB 1.211 43.285 42.059 0.026 0.000 1.267 152 L HN 0.209 nan 8.230 nan 0.000 0.457 153 V N 1.873 121.614 119.914 -0.288 0.000 2.479 153 V HA 0.061 4.125 4.120 -0.094 0.000 0.281 153 V C 0.273 175.957 176.094 -0.684 0.000 1.031 153 V CA -0.416 61.540 62.300 -0.573 0.000 1.038 153 V CB 0.577 31.827 31.823 -0.954 0.000 0.981 153 V HN 0.738 nan 8.190 nan 0.000 0.478 154 D N 6.289 126.471 120.400 -0.365 0.000 2.441 154 D HA 0.031 4.615 4.640 -0.094 0.000 0.243 154 D C 0.755 176.913 176.300 -0.236 0.000 1.257 154 D CA 0.194 54.055 54.000 -0.231 0.000 1.027 154 D CB 0.063 40.806 40.800 -0.096 0.000 1.084 154 D HN 0.634 nan 8.370 nan 0.000 0.514 155 F N 1.890 121.713 119.950 -0.212 0.000 2.216 155 F HA -0.120 4.351 4.527 -0.093 0.000 0.300 155 F C 2.100 177.794 175.800 -0.178 0.000 1.085 155 F CA 0.875 58.622 58.000 -0.422 0.000 1.326 155 F CB -0.118 38.491 39.000 -0.652 0.000 1.027 155 F HN 0.345 nan 8.300 nan 0.000 0.497 156 E N 0.148 120.413 120.200 0.107 0.000 2.072 156 E HA -0.148 4.145 4.350 -0.094 0.000 0.191 156 E C 2.379 179.051 176.600 0.121 0.000 0.985 156 E CA 1.276 57.752 56.400 0.127 0.000 0.801 156 E CB -0.589 29.160 29.700 0.082 0.000 0.750 156 E HN 0.301 nan 8.360 nan 0.000 0.452 157 A N 0.740 123.602 122.820 0.070 0.000 1.930 157 A HA -0.132 4.132 4.320 -0.094 0.000 0.217 157 A C 2.466 180.106 177.584 0.094 0.000 1.175 157 A CA 1.171 53.245 52.037 0.061 0.000 0.627 157 A CB -0.691 18.322 19.000 0.021 0.000 0.815 157 A HN 0.138 nan 8.150 nan 0.000 0.443 158 V N -0.049 119.938 119.914 0.121 0.000 2.237 158 V HA -0.280 3.783 4.120 -0.094 0.000 0.245 158 V C 3.094 179.343 176.094 0.259 0.000 1.046 158 V CA 2.070 64.486 62.300 0.194 0.000 1.007 158 V CB -1.332 30.656 31.823 0.274 0.000 0.638 158 V HN 0.613 nan 8.190 nan 0.000 0.445 159 A N 0.048 123.099 122.820 0.384 0.000 1.917 159 A HA -0.192 4.072 4.320 -0.094 0.000 0.219 159 A C 2.357 180.027 177.584 0.143 0.000 1.182 159 A CA 2.278 54.461 52.037 0.243 0.000 0.633 159 A CB -0.873 18.306 19.000 0.299 0.000 0.819 159 A HN 0.646 nan 8.150 nan 0.000 0.448 160 A N -1.088 121.816 122.820 0.140 0.000 2.125 160 A HA 0.287 4.551 4.320 -0.094 0.000 0.219 160 A C 2.048 179.702 177.584 0.116 0.000 1.156 160 A CA 1.796 53.896 52.037 0.105 0.000 0.671 160 A CB -0.487 18.565 19.000 0.086 0.000 0.794 160 A HN 1.146 nan 8.150 nan 0.000 0.459 161 A N -1.114 121.777 122.820 0.119 0.000 2.382 161 A HA 0.485 4.749 4.320 -0.094 0.000 0.228 161 A C 0.512 178.143 177.584 0.079 0.000 1.217 161 A CA -0.226 51.886 52.037 0.125 0.000 0.923 161 A CB 0.068 19.114 19.000 0.078 0.000 0.979 161 A HN 0.329 nan 8.150 nan 0.000 0.515 162 I N 3.903 124.504 120.570 0.053 0.000 2.287 162 I HA 0.229 4.342 4.170 -0.094 0.000 0.290 162 I C 0.241 176.358 176.117 0.001 0.000 1.069 162 I CA -0.526 60.742 61.300 -0.053 0.000 1.237 162 I CB 0.151 38.133 38.000 -0.030 0.000 1.418 162 I HN 0.405 nan 8.210 nan 0.000 0.481 163 H N 3.094 122.170 119.070 0.010 0.000 2.748 163 H HA 0.354 4.854 4.556 -0.094 0.000 0.315 163 H C 1.015 176.345 175.328 0.003 0.000 1.429 163 H CA -0.823 55.228 56.048 0.005 0.000 1.444 163 H CB 0.546 30.313 29.762 0.007 0.000 1.827 163 H HN 0.445 nan 8.280 nan 0.000 0.754 164 S N -0.683 115.103 115.700 0.143 0.000 2.474 164 S HA -0.193 4.220 4.470 -0.094 0.000 0.235 164 S C 1.289 175.914 174.600 0.042 0.000 0.997 164 S CA 1.142 59.378 58.200 0.060 0.000 0.949 164 S CB -0.356 62.879 63.200 0.059 0.000 0.766 164 S HN 0.574 nan 8.310 nan 0.000 0.517 165 N N 1.712 120.463 118.700 0.085 0.000 2.354 165 N HA 0.025 4.709 4.740 -0.094 0.000 0.179 165 N C -0.215 175.265 175.510 -0.050 0.000 1.021 165 N CA 0.636 53.719 53.050 0.054 0.000 0.887 165 N CB -0.678 37.913 38.487 0.174 0.000 0.974 165 N HN 0.349 nan 8.380 nan 0.000 0.437 166 T N 1.819 116.271 114.554 -0.170 0.000 2.761 166 T HA -0.047 4.247 4.350 -0.094 0.000 0.262 166 T C 0.501 175.154 174.700 -0.077 0.000 0.968 166 T CA 0.404 62.409 62.100 -0.158 0.000 1.235 166 T CB -0.047 68.694 68.868 -0.212 0.000 0.925 166 T HN 0.181 nan 8.240 nan 0.000 0.545 170 G N 5.461 114.126 108.800 -0.226 0.000 2.379 170 G HA2 0.820 4.724 3.960 -0.094 0.000 0.327 170 G HA3 0.820 4.724 3.960 -0.094 0.000 0.327 170 G C -0.979 173.483 174.900 -0.730 0.000 1.145 170 G CA -0.385 44.283 45.100 -0.719 0.000 0.905 170 G HN 0.403 nan 8.290 nan 0.000 0.466 171 I N 1.205 121.444 120.570 -0.552 0.000 2.497 171 I HA 0.206 4.320 4.170 -0.094 0.000 0.284 171 I C -0.371 175.667 176.117 -0.131 0.000 1.060 171 I CA -0.458 60.664 61.300 -0.298 0.000 1.071 171 I CB 2.294 40.167 38.000 -0.211 0.000 1.216 171 I HN 0.425 nan 8.210 nan 0.000 0.442 172 Q N 5.989 125.832 119.800 0.073 0.000 2.331 172 Q HA 0.319 4.603 4.340 -0.094 0.000 0.257 172 Q C 0.936 177.059 176.000 0.206 0.000 0.957 172 Q CA -0.359 55.571 55.803 0.212 0.000 0.923 172 Q CB 1.500 30.472 28.738 0.390 0.000 1.212 172 Q HN 0.652 nan 8.270 nan 0.000 0.443 173 R N 2.462 123.036 120.500 0.123 0.000 2.057 173 R HA 0.037 4.321 4.340 -0.094 0.000 0.224 173 R C 0.531 176.901 176.300 0.117 0.000 1.136 173 R CA 0.993 57.173 56.100 0.133 0.000 0.968 173 R CB 0.054 30.382 30.300 0.047 0.000 0.863 173 R HN 0.535 nan 8.270 nan 0.000 0.433 174 S N 0.577 116.330 115.700 0.087 0.000 2.528 174 S HA 0.065 4.478 4.470 -0.094 0.000 0.277 174 S C 0.933 175.560 174.600 0.045 0.000 1.297 174 S CA -0.547 57.700 58.200 0.080 0.000 1.052 174 S CB 1.323 64.627 63.200 0.174 0.000 0.917 174 S HN 0.495 nan 8.310 nan 0.000 0.492 175 K N 4.383 124.771 120.400 -0.020 0.000 2.147 175 K HA 0.107 4.370 4.320 -0.094 0.000 0.205 175 K C 1.456 178.034 176.600 -0.035 0.000 1.049 175 K CA 0.889 57.148 56.287 -0.046 0.000 0.936 175 K CB -1.200 31.250 32.500 -0.084 0.000 0.722 175 K HN 1.019 nan 8.250 nan 0.000 0.446 176 G N 1.412 110.145 108.800 -0.111 0.000 2.583 176 G HA2 -0.362 3.542 3.960 -0.094 0.000 0.292 176 G HA3 -0.362 3.542 3.960 -0.094 0.000 0.292 176 G C 0.387 174.992 174.900 -0.493 0.000 1.203 176 G CA 0.629 45.518 45.100 -0.351 0.000 0.987 176 G HN 0.427 nan 8.290 nan 0.000 0.554 177 Y N 2.058 122.257 120.300 -0.169 0.000 2.490 177 Y HA 0.563 5.056 4.550 -0.095 0.000 0.281 177 Y C 2.043 177.976 175.900 0.054 0.000 1.174 177 Y CA 0.362 58.382 58.100 -0.132 0.000 1.295 177 Y CB -0.487 37.877 38.460 -0.161 0.000 1.062 177 Y HN 0.767 nan 8.280 nan 0.000 0.522 178 A N 0.517 123.420 122.820 0.138 0.000 2.477 178 A HA 0.154 4.418 4.320 -0.094 0.000 0.246 178 A C 0.878 178.508 177.584 0.077 0.000 1.078 178 A CA 0.063 52.166 52.037 0.109 0.000 0.770 178 A CB 0.023 19.069 19.000 0.078 0.000 1.011 178 A HN 0.255 nan 8.150 nan 0.000 0.494 179 T N 2.499 117.091 114.554 0.063 0.000 4.313 179 T HA 0.450 4.743 4.350 -0.094 0.000 0.272 179 T C -0.056 174.634 174.700 -0.016 0.000 1.298 179 T CA -0.306 61.812 62.100 0.030 0.000 1.124 179 T CB -1.341 67.543 68.868 0.027 0.000 1.352 179 T HN 0.906 nan 8.240 nan 0.000 1.013 180 R N 1.304 121.773 120.500 -0.052 0.000 2.664 180 R HA 0.591 4.875 4.340 -0.094 0.000 0.260 180 R C -3.548 172.634 176.300 -0.198 0.000 1.062 180 R CA -1.823 54.201 56.100 -0.128 0.000 0.902 180 R CB -0.692 29.516 30.300 -0.153 0.000 1.258 180 R HN 0.004 nan 8.270 nan 0.000 0.465 181 P HA 0.080 nan 4.420 nan 0.000 0.265 181 P C -0.598 176.462 177.300 -0.400 0.000 1.193 181 P CA 0.007 62.952 63.100 -0.259 0.000 0.765 181 P CB 0.649 32.217 31.700 -0.220 0.000 0.823 182 S N 3.224 118.787 115.700 -0.227 0.000 2.466 182 S HA 0.148 4.562 4.470 -0.094 0.000 0.286 182 S C 0.151 174.687 174.600 -0.107 0.000 1.221 182 S CA -0.115 57.984 58.200 -0.168 0.000 1.091 182 S CB -0.903 62.266 63.200 -0.051 0.000 0.956 182 S HN 0.180 nan 8.310 nan 0.000 0.501 183 F N 2.822 122.775 119.950 0.006 0.000 2.602 183 F HA 0.104 4.576 4.527 -0.093 0.000 0.367 183 F C 1.757 177.558 175.800 0.001 0.000 1.126 183 F CA -0.260 57.739 58.000 -0.002 0.000 1.321 183 F CB 0.121 39.115 39.000 -0.010 0.000 1.094 183 F HN 0.432 nan 8.300 nan 0.000 0.594 184 T N 1.273 115.965 114.554 0.231 0.000 2.918 184 T HA 0.331 4.625 4.350 -0.094 0.000 0.283 184 T C 1.391 176.148 174.700 0.096 0.000 1.001 184 T CA -0.897 61.276 62.100 0.123 0.000 1.041 184 T CB 0.922 69.846 68.868 0.093 0.000 1.028 184 T HN 0.340 nan 8.240 nan 0.000 0.511 185 I N 1.644 122.253 120.570 0.065 0.000 2.145 185 I HA -0.204 3.910 4.170 -0.094 0.000 0.244 185 I C 2.797 178.943 176.117 0.047 0.000 1.075 185 I CA 1.821 63.151 61.300 0.049 0.000 1.332 185 I CB -1.867 36.161 38.000 0.047 0.000 1.033 185 I HN 0.932 nan 8.210 nan 0.000 0.410 186 S N 0.289 116.020 115.700 0.051 0.000 2.351 186 S HA -0.281 4.132 4.470 -0.094 0.000 0.220 186 S C 1.982 176.614 174.600 0.053 0.000 1.035 186 S CA 1.820 60.048 58.200 0.047 0.000 1.031 186 S CB -0.258 62.969 63.200 0.046 0.000 0.928 186 S HN 0.515 nan 8.310 nan 0.000 0.433 187 Q N -0.226 119.618 119.800 0.074 0.000 2.368 187 Q HA 0.016 4.300 4.340 -0.094 0.000 0.210 187 Q C 1.828 177.828 176.000 -0.000 0.000 0.982 187 Q CA 1.471 57.315 55.803 0.069 0.000 0.884 187 Q CB -0.164 28.671 28.738 0.161 0.000 0.933 187 Q HN 0.649 nan 8.270 nan 0.000 0.460 188 I N -0.782 119.794 120.570 0.010 0.000 3.462 188 I HA -0.090 4.024 4.170 -0.094 0.000 0.290 188 I C 2.090 178.211 176.117 0.006 0.000 1.236 188 I CA 0.279 61.566 61.300 -0.021 0.000 1.418 188 I CB 0.088 38.080 38.000 -0.013 0.000 1.102 188 I HN 0.024 nan 8.210 nan 0.000 0.441 189 K N 1.520 121.936 120.400 0.026 0.000 2.116 189 K HA -0.098 4.165 4.320 -0.094 0.000 0.203 189 K C 1.249 177.871 176.600 0.037 0.000 1.052 189 K CA 0.668 56.974 56.287 0.032 0.000 0.952 189 K CB 0.199 32.719 32.500 0.034 0.000 0.729 189 K HN 0.247 nan 8.250 nan 0.000 0.446 193 A N 1.336 124.200 122.820 0.073 0.000 2.067 193 A HA -0.013 4.251 4.320 -0.094 0.000 0.219 193 A C 1.958 179.578 177.584 0.059 0.000 1.158 193 A CA 1.621 53.687 52.037 0.048 0.000 0.661 193 A CB -0.912 18.110 19.000 0.035 0.000 0.801 193 A HN 0.604 nan 8.150 nan 0.000 0.452 194 F N 1.177 121.103 119.950 -0.040 0.000 2.039 194 F HA -0.163 4.308 4.527 -0.094 0.000 0.294 194 F C 2.382 178.173 175.800 -0.015 0.000 1.130 194 F CA 2.406 60.371 58.000 -0.058 0.000 1.189 194 F CB -0.629 38.336 39.000 -0.059 0.000 0.983 194 F HN 0.118 nan 8.300 nan 0.000 0.471 195 V N -0.619 119.255 119.914 -0.067 0.000 2.407 195 V HA -0.208 3.855 4.120 -0.094 0.000 0.248 195 V C 2.328 178.324 176.094 -0.163 0.000 1.055 195 V CA 1.822 64.012 62.300 -0.184 0.000 1.049 195 V CB -1.043 30.797 31.823 0.029 0.000 0.662 195 V HN 0.252 nan 8.190 nan 0.000 0.455 196 K N 0.375 120.727 120.400 -0.081 0.000 2.127 196 K HA -0.250 4.014 4.320 -0.094 0.000 0.208 196 K C 2.106 178.649 176.600 -0.094 0.000 1.047 196 K CA 2.287 58.538 56.287 -0.061 0.000 0.927 196 K CB -0.350 32.136 32.500 -0.022 0.000 0.716 196 K HN 0.687 nan 8.250 nan 0.000 0.450 197 E N 0.441 120.549 120.200 -0.152 0.000 2.028 197 E HA -0.042 4.251 4.350 -0.094 0.000 0.191 197 E C 1.975 178.471 176.600 -0.173 0.000 0.988 197 E CA 0.887 57.193 56.400 -0.157 0.000 0.799 197 E CB -0.115 29.471 29.700 -0.190 0.000 0.755 197 E HN 0.262 nan 8.360 nan 0.000 0.447 198 I N -0.236 120.174 120.570 -0.267 0.000 2.423 198 I HA -0.180 3.934 4.170 -0.094 0.000 0.254 198 I C 0.955 176.999 176.117 -0.122 0.000 1.151 198 I CA 0.954 62.127 61.300 -0.212 0.000 1.421 198 I CB -0.031 37.801 38.000 -0.280 0.000 1.079 198 I HN -0.089 nan 8.210 nan 0.000 0.431 199 K N 0.908 121.243 120.400 -0.109 0.000 2.896 199 K HA 0.235 4.499 4.320 -0.094 0.000 0.228 199 K C -2.284 174.289 176.600 -0.046 0.000 1.151 199 K CA -1.128 55.121 56.287 -0.064 0.000 1.035 199 K CB 0.917 33.382 32.500 -0.059 0.000 1.263 199 K HN -0.252 nan 8.250 nan 0.000 0.574 200 P HA -0.077 nan 4.420 nan 0.000 0.234 200 P C -0.204 177.100 177.300 0.006 0.000 1.162 200 P CA 0.839 63.930 63.100 -0.016 0.000 0.759 200 P CB 0.437 32.129 31.700 -0.012 0.000 0.813 201 D N -0.699 119.702 120.400 0.002 0.000 2.324 201 D HA -0.022 4.562 4.640 -0.094 0.000 0.212 201 D C 0.349 176.660 176.300 0.020 0.000 0.984 201 D CA 0.177 54.190 54.000 0.021 0.000 0.885 201 D CB -0.001 40.807 40.800 0.014 0.000 0.996 201 D HN -0.083 nan 8.370 nan 0.000 0.505 202 V N 1.312 121.220 119.914 -0.010 0.000 2.752 202 V HA 0.009 4.073 4.120 -0.094 0.000 0.306 202 V C 0.660 176.730 176.094 -0.040 0.000 1.099 202 V CA -0.774 61.509 62.300 -0.029 0.000 1.240 202 V CB -0.003 31.797 31.823 -0.038 0.000 0.887 202 V HN 0.055 nan 8.190 nan 0.000 0.499 203 V N 3.524 123.380 119.914 -0.097 0.000 2.368 203 V HA 0.540 4.604 4.120 -0.094 0.000 0.266 203 V C 0.146 176.158 176.094 -0.138 0.000 1.045 203 V CA -0.529 61.640 62.300 -0.218 0.000 0.899 203 V CB 0.834 32.371 31.823 -0.476 0.000 1.006 203 V HN 0.705 nan 8.190 nan 0.000 0.470 204 V N 7.265 127.124 119.914 -0.092 0.000 2.455 204 V HA 0.346 4.410 4.120 -0.094 0.000 0.273 204 V C -0.138 175.953 176.094 -0.005 0.000 1.045 204 V CA 0.082 62.356 62.300 -0.043 0.000 0.976 204 V CB 0.696 32.498 31.823 -0.036 0.000 0.993 204 V HN 0.848 nan 8.190 nan 0.000 0.475 205 F N 6.176 126.043 119.950 -0.140 0.000 2.493 205 F HA 0.732 5.203 4.527 -0.094 0.000 0.329 205 F C -0.468 175.260 175.800 -0.120 0.000 1.126 205 F CA -0.565 57.362 58.000 -0.120 0.000 0.937 205 F CB 1.630 40.567 39.000 -0.104 0.000 1.146 205 F HN 0.256 nan 8.300 nan 0.000 0.442 206 V N 4.418 123.772 119.914 -0.934 0.000 2.581 206 V HA 0.280 4.344 4.120 -0.094 0.000 0.303 206 V C -1.047 174.487 176.094 -0.933 0.000 1.041 206 V CA -0.787 61.094 62.300 -0.699 0.000 0.907 206 V CB 1.831 33.433 31.823 -0.369 0.000 0.994 206 V HN 0.695 nan 8.190 nan 0.000 0.442 207 D N 2.795 122.931 120.400 -0.440 0.000 2.443 207 D HA 0.199 4.782 4.640 -0.094 0.000 0.221 207 D C 0.299 176.517 176.300 -0.137 0.000 1.097 207 D CA -0.127 53.746 54.000 -0.212 0.000 0.865 207 D CB 0.770 41.636 40.800 0.109 0.000 1.034 207 D HN 0.430 nan 8.370 nan 0.000 0.511 208 N N 2.590 121.197 118.700 -0.156 0.000 2.276 208 N HA 0.077 4.761 4.740 -0.094 0.000 0.212 208 N C -0.718 174.747 175.510 -0.074 0.000 1.127 208 N CA -0.337 52.646 53.050 -0.112 0.000 0.834 208 N CB -0.104 38.304 38.487 -0.131 0.000 1.014 208 N HN 0.384 nan 8.380 nan 0.000 0.491 209 C N 1.157 120.378 119.300 -0.132 0.000 2.633 209 C HA -0.023 4.381 4.460 -0.094 0.000 0.415 209 C C 0.425 175.263 174.990 -0.253 0.000 1.393 209 C CA 0.329 59.176 59.018 -0.285 0.000 1.700 209 C CB -1.739 25.665 27.740 -0.559 0.000 2.541 209 C HN 0.703 nan 8.230 nan 0.000 0.603 210 Y N 0.396 120.703 120.300 0.012 0.000 4.884 210 Y HA -0.225 4.269 4.550 -0.093 0.000 0.276 210 Y C 1.774 177.680 175.900 0.010 0.000 0.915 210 Y CA 1.383 59.488 58.100 0.007 0.000 1.768 210 Y CB -2.064 36.379 38.460 -0.028 0.000 1.172 210 Y HN 0.781 nan 8.280 nan 0.000 0.470 211 G N -0.316 108.555 108.800 0.118 0.000 3.126 211 G HA2 0.260 4.164 3.960 -0.094 0.000 0.224 211 G HA3 0.260 4.164 3.960 -0.094 0.000 0.224 211 G C 0.162 175.071 174.900 0.015 0.000 1.142 211 G CA -0.050 45.087 45.100 0.061 0.000 0.759 211 G HN 0.343 nan 8.290 nan 0.000 0.550 212 E N 0.054 120.259 120.200 0.008 0.000 2.257 212 E HA 0.398 4.692 4.350 -0.094 0.000 0.278 212 E C -0.258 176.392 176.600 0.084 0.000 1.049 212 E CA -0.591 55.751 56.400 -0.096 0.000 0.876 212 E CB 0.399 30.030 29.700 -0.115 0.000 1.035 212 E HN 0.142 nan 8.360 nan 0.000 0.419 213 F N 1.524 121.534 119.950 0.100 0.000 2.965 213 F HA -0.236 4.234 4.527 -0.094 0.000 0.287 213 F C 0.699 176.526 175.800 0.044 0.000 0.790 213 F CA 0.652 58.697 58.000 0.075 0.000 1.279 213 F CB -1.768 37.258 39.000 0.045 0.000 1.409 213 F HN 0.585 nan 8.300 nan 0.000 0.446 214 I N -2.326 118.347 120.570 0.172 0.000 4.288 214 I HA 0.312 4.426 4.170 -0.094 0.000 0.331 214 I C 0.917 177.088 176.117 0.091 0.000 1.322 214 I CA 0.485 61.856 61.300 0.119 0.000 1.149 214 I CB 0.351 38.409 38.000 0.097 0.000 1.112 214 I HN 0.050 nan 8.210 nan 0.000 0.403 215 E N 0.711 120.963 120.200 0.086 0.000 2.281 215 E HA 0.229 4.522 4.350 -0.094 0.000 0.257 215 E C -0.266 176.391 176.600 0.096 0.000 0.971 215 E CA -0.520 55.924 56.400 0.075 0.000 0.839 215 E CB 1.430 31.165 29.700 0.057 0.000 1.238 215 E HN 0.119 nan 8.360 nan 0.000 0.412 216 E N 0.087 120.330 120.200 0.072 0.000 2.511 216 E HA -0.040 4.254 4.350 -0.094 0.000 0.196 216 E C -0.515 176.118 176.600 0.055 0.000 1.066 216 E CA 0.599 57.041 56.400 0.070 0.000 0.871 216 E CB 0.343 30.059 29.700 0.028 0.000 0.863 216 E HN 0.206 nan 8.360 nan 0.000 0.520 217 Q N -0.096 119.751 119.800 0.077 0.000 2.391 217 Q HA 0.224 4.508 4.340 -0.094 0.000 0.279 217 Q C -1.119 174.994 176.000 0.188 0.000 1.028 217 Q CA -0.795 55.087 55.803 0.133 0.000 0.836 217 Q CB 2.101 30.852 28.738 0.022 0.000 1.414 217 Q HN -0.016 nan 8.270 nan 0.000 0.397 218 E N 1.092 121.487 120.200 0.325 0.000 2.232 218 E HA 0.268 4.562 4.350 -0.094 0.000 0.264 218 E C -1.972 174.644 176.600 0.027 0.000 0.973 218 E CA -2.014 54.410 56.400 0.040 0.000 0.849 218 E CB 0.767 30.370 29.700 -0.162 0.000 1.198 218 E HN 0.246 nan 8.360 nan 0.000 0.407 219 P HA -0.157 nan 4.420 nan 0.000 0.216 219 P C 0.979 178.260 177.300 -0.033 0.000 1.154 219 P CA 1.389 64.458 63.100 -0.053 0.000 0.865 219 P CB 0.109 31.737 31.700 -0.120 0.000 0.789 220 C N -2.628 116.627 119.300 -0.075 0.000 2.443 220 C HA -0.105 4.299 4.460 -0.094 0.000 0.290 220 C C 2.258 177.213 174.990 -0.058 0.000 1.476 220 C CA 0.742 59.723 59.018 -0.061 0.000 1.772 220 C CB -2.479 25.226 27.740 -0.059 0.000 1.714 220 C HN 0.368 nan 8.230 nan 0.000 0.562 221 H N -0.917 118.183 119.070 0.049 0.000 2.548 221 H HA 0.030 4.530 4.556 -0.094 0.000 0.268 221 H C 1.692 177.044 175.328 0.040 0.000 0.975 221 H CA 1.276 57.356 56.048 0.054 0.000 1.195 221 H CB 0.409 30.204 29.762 0.054 0.000 1.397 221 H HN 0.487 nan 8.280 nan 0.000 0.572 222 V N -5.158 114.832 119.914 0.127 0.000 3.382 222 V HA 0.578 4.642 4.120 -0.094 0.000 0.296 222 V C 1.295 177.422 176.094 0.055 0.000 1.529 222 V CA 0.442 62.793 62.300 0.084 0.000 1.048 222 V CB 0.763 32.627 31.823 0.068 0.000 0.878 222 V HN 0.384 nan 8.190 nan 0.000 0.442 223 G N 0.176 109.006 108.800 0.049 0.000 2.813 223 G HA2 0.137 4.041 3.960 -0.094 0.000 0.194 223 G HA3 0.137 4.041 3.960 -0.094 0.000 0.194 223 G C 0.583 175.502 174.900 0.033 0.000 1.010 223 G CA 0.111 45.236 45.100 0.043 0.000 0.771 223 G HN 1.443 nan 8.290 nan 0.000 0.485 224 A N 0.652 123.478 122.820 0.009 0.000 2.547 224 A HA 0.438 4.702 4.320 -0.094 0.000 0.233 224 A C 0.855 178.453 177.584 0.023 0.000 1.067 224 A CA 1.290 53.319 52.037 -0.014 0.000 0.763 224 A CB 0.204 19.165 19.000 -0.065 0.000 1.007 224 A HN 0.192 nan 8.150 nan 0.000 0.506 225 D N -0.419 119.994 120.400 0.021 0.000 2.398 225 D HA 0.417 5.001 4.640 -0.094 0.000 0.210 225 D C -0.303 176.065 176.300 0.113 0.000 1.094 225 D CA 0.461 54.514 54.000 0.089 0.000 0.839 225 D CB 0.355 41.150 40.800 -0.009 0.000 0.963 225 D HN 0.268 nan 8.370 nan 0.000 0.506 229 G N -1.089 107.168 108.800 -0.906 0.000 2.428 229 G HA2 0.696 4.600 3.960 -0.094 0.000 0.304 229 G HA3 0.696 4.600 3.960 -0.094 0.000 0.304 229 G C -0.497 174.458 174.900 0.092 0.000 1.303 229 G CA 0.599 45.667 45.100 -0.053 0.000 0.825 229 G HN 2.140 nan 8.290 nan 0.000 0.484 230 S N -0.920 114.878 115.700 0.164 0.000 2.565 230 S HA 0.583 4.996 4.470 -0.094 0.000 0.290 230 S C 0.934 175.681 174.600 0.245 0.000 1.150 230 S CA -0.740 57.557 58.200 0.162 0.000 1.058 230 S CB 1.577 64.824 63.200 0.078 0.000 1.032 230 S HN 0.573 nan 8.310 nan 0.000 0.510 231 L N 2.437 123.791 121.223 0.220 0.000 2.375 231 L HA 0.168 4.452 4.340 -0.094 0.000 0.215 231 L C 1.922 178.906 176.870 0.190 0.000 1.108 231 L CA 0.574 55.549 54.840 0.224 0.000 0.830 231 L CB -0.359 41.806 42.059 0.177 0.000 0.959 231 L HN 0.853 nan 8.230 nan 0.000 0.457 232 I N -3.019 117.646 120.570 0.158 0.000 3.456 232 I HA -0.071 4.043 4.170 -0.094 0.000 0.291 232 I C 1.057 177.272 176.117 0.162 0.000 1.307 232 I CA 0.579 61.969 61.300 0.149 0.000 1.333 232 I CB -0.324 37.754 38.000 0.129 0.000 1.032 232 I HN 0.113 nan 8.210 nan 0.000 0.506 233 K N 0.692 121.198 120.400 0.177 0.000 2.247 233 K HA 0.375 4.639 4.320 -0.094 0.000 0.264 233 K C 0.827 177.558 176.600 0.218 0.000 1.034 233 K CA -0.610 55.793 56.287 0.193 0.000 1.129 233 K CB 0.235 32.828 32.500 0.155 0.000 1.646 233 K HN -0.092 nan 8.250 nan 0.000 0.738 234 N N 2.012 120.851 118.700 0.231 0.000 2.023 234 N HA -0.168 4.515 4.740 -0.094 0.000 0.200 234 N C -1.526 174.166 175.510 0.304 0.000 1.048 234 N CA 1.830 55.030 53.050 0.250 0.000 0.872 234 N CB -1.586 37.055 38.487 0.257 0.000 1.070 234 N HN 0.396 nan 8.380 nan 0.000 0.441 235 P HA -0.032 nan 4.420 nan 0.000 0.234 235 P C 0.911 178.479 177.300 0.447 0.000 1.162 235 P CA 1.138 64.556 63.100 0.530 0.000 0.759 235 P CB -0.415 31.638 31.700 0.589 0.000 0.813 236 G N -0.412 108.580 108.800 0.319 0.000 2.683 236 G HA2 0.178 4.082 3.960 -0.094 0.000 0.213 236 G HA3 0.178 4.082 3.960 -0.094 0.000 0.213 236 G C 1.255 176.280 174.900 0.209 0.000 1.142 236 G CA 0.438 45.696 45.100 0.263 0.000 0.793 236 G HN 0.395 nan 8.290 nan 0.000 0.534 237 G N -0.386 108.522 108.800 0.180 0.000 2.179 237 G HA2 0.147 4.051 3.960 -0.094 0.000 0.257 237 G HA3 0.147 4.051 3.960 -0.094 0.000 0.257 237 G C 1.269 176.235 174.900 0.110 0.000 1.010 237 G CA 0.934 46.107 45.100 0.121 0.000 0.736 237 G HN 1.801 nan 8.290 nan 0.000 0.513 238 G N -1.345 107.533 108.800 0.130 0.000 2.203 238 G HA2 -0.301 3.603 3.960 -0.094 0.000 0.263 238 G HA3 -0.301 3.603 3.960 -0.094 0.000 0.263 238 G C 0.966 175.925 174.900 0.098 0.000 1.012 238 G CA 1.042 46.218 45.100 0.126 0.000 0.749 238 G HN 1.195 nan 8.290 nan 0.000 0.512 239 I N -0.550 120.079 120.570 0.099 0.000 4.244 239 I HA 0.105 4.219 4.170 -0.094 0.000 0.318 239 I C 1.274 177.439 176.117 0.080 0.000 1.282 239 I CA 0.430 61.771 61.300 0.068 0.000 1.276 239 I CB 0.719 38.760 38.000 0.068 0.000 1.183 239 I HN 0.161 nan 8.210 nan 0.000 0.431 240 V N 0.157 120.138 119.914 0.111 0.000 2.488 240 V HA 0.255 4.319 4.120 -0.094 0.000 0.277 240 V C 1.041 177.197 176.094 0.103 0.000 1.046 240 V CA -0.621 61.744 62.300 0.109 0.000 0.986 240 V CB 0.861 32.763 31.823 0.131 0.000 0.989 240 V HN 0.187 nan 8.190 nan 0.000 0.475 241 K N 2.267 122.721 120.400 0.089 0.000 2.432 241 K HA 0.184 4.448 4.320 -0.094 0.000 0.196 241 K C 0.647 177.301 176.600 0.090 0.000 1.038 241 K CA 0.805 57.145 56.287 0.088 0.000 0.986 241 K CB 0.179 32.726 32.500 0.078 0.000 0.782 241 K HN 0.860 nan 8.250 nan 0.000 0.485 242 T N -1.354 113.253 114.554 0.089 0.000 3.013 242 T HA 0.441 4.734 4.350 -0.094 0.000 0.359 242 T C -1.394 173.353 174.700 0.079 0.000 1.845 242 T CA 0.058 62.210 62.100 0.087 0.000 1.075 242 T CB 1.213 70.128 68.868 0.078 0.000 1.727 242 T HN 0.451 nan 8.240 nan 0.000 0.503 243 G N 0.095 108.945 108.800 0.083 0.000 2.343 243 G HA2 0.578 4.481 3.960 -0.094 0.000 0.289 243 G HA3 0.578 4.481 3.960 -0.094 0.000 0.289 243 G C -0.553 174.396 174.900 0.082 0.000 1.295 243 G CA 0.072 45.211 45.100 0.064 0.000 0.869 243 G HN 1.651 nan 8.290 nan 0.000 0.522 244 G N -0.803 108.029 108.800 0.055 0.000 2.659 244 G HA2 0.708 4.612 3.960 -0.094 0.000 0.291 244 G HA3 0.708 4.612 3.960 -0.094 0.000 0.291 244 G C -0.880 174.035 174.900 0.026 0.000 1.379 244 G CA 0.075 45.209 45.100 0.058 0.000 1.254 244 G HN 1.772 nan 8.290 nan 0.000 0.590 245 Y N 1.240 121.530 120.300 -0.018 0.000 2.320 245 Y HA 0.848 5.342 4.550 -0.094 0.000 0.324 245 Y C -0.400 175.513 175.900 0.021 0.000 1.190 245 Y CA -2.042 56.033 58.100 -0.043 0.000 1.215 245 Y CB 1.189 39.661 38.460 0.020 0.000 1.221 245 Y HN 0.384 nan 8.280 nan 0.000 0.486 246 I N 4.296 124.853 120.570 -0.022 0.000 2.466 246 I HA 0.489 4.602 4.170 -0.094 0.000 0.289 246 I C -1.149 175.062 176.117 0.157 0.000 1.026 246 I CA -0.980 60.308 61.300 -0.020 0.000 1.078 246 I CB 1.953 39.944 38.000 -0.014 0.000 1.249 246 I HN 0.561 nan 8.210 nan 0.000 0.429 247 V N 4.735 124.786 119.914 0.229 0.000 2.914 247 V HA 1.003 5.067 4.120 -0.094 0.000 0.314 247 V C 0.232 176.438 176.094 0.187 0.000 1.084 247 V CA 0.056 62.510 62.300 0.256 0.000 0.963 247 V CB 2.044 34.115 31.823 0.414 0.000 1.025 247 V HN 1.020 nan 8.190 nan 0.000 0.432 248 G N 3.097 111.998 108.800 0.168 0.000 2.373 248 G HA2 0.119 4.023 3.960 -0.094 0.000 0.250 248 G HA3 0.119 4.023 3.960 -0.094 0.000 0.250 248 G C -1.276 173.722 174.900 0.164 0.000 1.304 248 G CA -0.775 44.423 45.100 0.164 0.000 0.948 248 G HN 0.628 nan 8.290 nan 0.000 0.474 249 K N 0.295 120.826 120.400 0.219 0.000 2.249 249 K HA 0.342 4.606 4.320 -0.094 0.000 0.280 249 K C 1.273 177.911 176.600 0.062 0.000 1.033 249 K CA 0.144 56.519 56.287 0.145 0.000 0.946 249 K CB 1.505 34.112 32.500 0.178 0.000 1.005 249 K HN 0.564 nan 8.250 nan 0.000 0.469 250 E N 2.470 122.682 120.200 0.020 0.000 2.200 250 E HA -0.333 3.961 4.350 -0.094 0.000 0.211 250 E C 1.466 178.066 176.600 -0.001 0.000 1.048 250 E CA 2.341 58.749 56.400 0.013 0.000 0.851 250 E CB 0.159 29.859 29.700 -0.000 0.000 0.747 250 E HN 0.673 nan 8.360 nan 0.000 0.462 251 Q N -1.694 118.051 119.800 -0.092 0.000 2.373 251 Q HA -0.062 4.222 4.340 -0.094 0.000 0.210 251 Q C 1.846 177.820 176.000 -0.044 0.000 0.913 251 Q CA 0.687 56.429 55.803 -0.101 0.000 0.911 251 Q CB -0.480 28.142 28.738 -0.194 0.000 1.040 251 Q HN 0.380 nan 8.270 nan 0.000 0.521 252 Y N 1.851 122.183 120.300 0.054 0.000 2.163 252 Y HA -0.127 4.367 4.550 -0.094 0.000 0.288 252 Y C 2.717 178.652 175.900 0.058 0.000 1.136 252 Y CA 0.650 58.781 58.100 0.051 0.000 1.147 252 Y CB -0.879 37.613 38.460 0.055 0.000 0.987 252 Y HN -0.128 nan 8.280 nan 0.000 0.509 253 V N 0.441 120.487 119.914 0.221 0.000 2.278 253 V HA -0.321 3.743 4.120 -0.094 0.000 0.251 253 V C 2.362 178.521 176.094 0.108 0.000 1.062 253 V CA 2.173 64.554 62.300 0.135 0.000 1.038 253 V CB -0.535 31.351 31.823 0.104 0.000 0.646 253 V HN 0.410 nan 8.190 nan 0.000 0.447 254 E N 0.106 120.375 120.200 0.114 0.000 2.065 254 E HA -0.299 3.995 4.350 -0.094 0.000 0.201 254 E C 2.340 179.115 176.600 0.292 0.000 1.016 254 E CA 1.861 58.355 56.400 0.156 0.000 0.818 254 E CB -0.497 29.319 29.700 0.192 0.000 0.749 254 E HN 0.618 nan 8.360 nan 0.000 0.453 255 A N 0.820 123.790 122.820 0.250 0.000 1.930 255 A HA -0.170 4.094 4.320 -0.094 0.000 0.217 255 A C 2.641 180.336 177.584 0.185 0.000 1.175 255 A CA 1.324 53.502 52.037 0.234 0.000 0.627 255 A CB -0.842 18.238 19.000 0.133 0.000 0.815 255 A HN 0.346 nan 8.150 nan 0.000 0.443 256 C N -0.934 118.442 119.300 0.127 0.000 2.413 256 C HA -0.046 4.358 4.460 -0.094 0.000 0.276 256 C C 3.313 178.329 174.990 0.043 0.000 1.236 256 C CA 0.962 60.019 59.018 0.066 0.000 1.735 256 C CB -1.394 26.372 27.740 0.043 0.000 2.031 256 C HN 0.711 nan 8.230 nan 0.000 0.474 257 A N -0.625 122.210 122.820 0.025 0.000 1.877 257 A HA -0.184 4.080 4.320 -0.094 0.000 0.216 257 A C 1.869 179.403 177.584 -0.084 0.000 1.186 257 A CA 1.646 53.636 52.037 -0.079 0.000 0.620 257 A CB -1.003 17.893 19.000 -0.174 0.000 0.822 257 A HN 0.673 nan 8.150 nan 0.000 0.443 258 Y N -0.600 119.692 120.300 -0.013 0.000 2.333 258 Y HA -0.178 4.316 4.550 -0.094 0.000 0.290 258 Y C 2.561 178.450 175.900 -0.019 0.000 1.144 258 Y CA 1.654 59.746 58.100 -0.013 0.000 1.228 258 Y CB -0.226 38.230 38.460 -0.006 0.000 0.985 258 Y HN 0.321 nan 8.280 nan 0.000 0.542 259 R N 0.303 120.879 120.500 0.128 0.000 2.073 259 R HA -0.086 4.198 4.340 -0.094 0.000 0.229 259 R C 1.913 178.220 176.300 0.011 0.000 1.120 259 R CA 0.915 57.048 56.100 0.054 0.000 0.967 259 R CB -0.919 29.409 30.300 0.047 0.000 0.862 259 R HN 0.265 nan 8.270 nan 0.000 0.436 260 L N 0.180 121.393 121.223 -0.018 0.000 1.944 260 L HA -0.206 4.077 4.340 -0.094 0.000 0.218 260 L C 2.209 179.063 176.870 -0.027 0.000 1.075 260 L CA 2.736 57.544 54.840 -0.053 0.000 0.767 260 L CB -1.120 40.881 42.059 -0.097 0.000 0.890 260 L HN 0.590 nan 8.230 nan 0.000 0.434 261 T N -4.539 109.994 114.554 -0.034 0.000 3.000 261 T HA 0.258 4.552 4.350 -0.094 0.000 0.233 261 T C 0.751 175.455 174.700 0.007 0.000 1.036 261 T CA 0.533 62.615 62.100 -0.029 0.000 1.333 261 T CB -0.128 68.698 68.868 -0.070 0.000 1.048 261 T HN 0.448 nan 8.240 nan 0.000 0.425 262 S N 0.410 116.130 115.700 0.033 0.000 2.683 262 S HA 0.443 4.857 4.470 -0.094 0.000 0.278 262 S C -3.305 171.401 174.600 0.177 0.000 1.059 262 S CA -1.084 57.164 58.200 0.080 0.000 0.847 262 S CB 0.960 64.191 63.200 0.052 0.000 1.078 262 S HN 0.216 nan 8.310 nan 0.000 0.456 263 P HA 0.303 nan 4.420 nan 0.000 0.265 263 P C 1.198 178.636 177.300 0.229 0.000 1.187 263 P CA 2.001 65.254 63.100 0.255 0.000 0.766 263 P CB 0.168 31.914 31.700 0.077 0.000 0.820 264 G N 2.496 111.490 108.800 0.323 0.000 2.990 264 G HA2 -0.383 3.521 3.960 -0.094 0.000 0.225 264 G HA3 -0.383 3.521 3.960 -0.094 0.000 0.225 264 G C 1.227 176.212 174.900 0.142 0.000 1.304 264 G CA 0.406 45.628 45.100 0.203 0.000 0.816 264 G HN 0.488 nan 8.290 nan 0.000 0.528 265 I N 2.062 122.685 120.570 0.088 0.000 2.163 265 I HA 0.123 4.237 4.170 -0.094 0.000 0.243 265 I C 2.495 178.548 176.117 -0.107 0.000 1.085 265 I CA 1.731 63.036 61.300 0.009 0.000 1.347 265 I CB -1.040 36.948 38.000 -0.020 0.000 1.044 265 I HN 1.219 nan 8.210 nan 0.000 0.408 266 G N 0.604 109.236 108.800 -0.281 0.000 2.582 266 G HA2 -0.371 3.533 3.960 -0.094 0.000 0.288 266 G HA3 -0.371 3.533 3.960 -0.094 0.000 0.288 266 G C 0.757 175.427 174.900 -0.382 0.000 1.247 266 G CA 0.472 45.145 45.100 -0.713 0.000 0.972 266 G HN 0.572 nan 8.290 nan 0.000 0.557 267 A N -0.127 122.496 122.820 -0.330 0.000 2.195 267 A HA 0.379 4.643 4.320 -0.094 0.000 0.210 267 A C 1.788 179.281 177.584 -0.150 0.000 1.165 267 A CA 1.434 53.349 52.037 -0.204 0.000 0.806 267 A CB -0.230 18.671 19.000 -0.165 0.000 0.847 267 A HN 0.849 nan 8.150 nan 0.000 0.482 268 E N 0.091 120.214 120.200 -0.127 0.000 2.416 268 E HA 0.423 4.717 4.350 -0.094 0.000 0.189 268 E C 0.419 176.913 176.600 -0.176 0.000 1.091 268 E CA 0.488 56.853 56.400 -0.060 0.000 0.889 268 E CB -0.240 29.496 29.700 0.059 0.000 1.015 268 E HN 0.463 nan 8.360 nan 0.000 0.479 269 A N 0.340 122.992 122.820 -0.279 0.000 2.524 269 A HA 0.740 5.004 4.320 -0.094 0.000 0.289 269 A C -0.079 177.361 177.584 -0.240 0.000 1.248 269 A CA -0.285 51.489 52.037 -0.439 0.000 0.712 269 A CB 1.253 19.845 19.000 -0.680 0.000 1.312 269 A HN 0.372 nan 8.150 nan 0.000 0.441 270 G N -1.205 107.474 108.800 -0.203 0.000 3.391 270 G HA2 0.466 4.370 3.960 -0.094 0.000 0.683 270 G HA3 0.466 4.370 3.960 -0.094 0.000 0.683 270 G C 0.155 174.993 174.900 -0.103 0.000 1.071 270 G CA 0.013 45.041 45.100 -0.120 0.000 0.904 270 G HN 2.287 nan 8.290 nan 0.000 0.452 271 A N 2.189 124.957 122.820 -0.087 0.000 2.466 271 A HA 0.726 4.990 4.320 -0.094 0.000 0.238 271 A C 1.851 179.384 177.584 -0.084 0.000 1.074 271 A CA 1.144 53.130 52.037 -0.085 0.000 0.774 271 A CB 0.382 19.325 19.000 -0.094 0.000 1.015 271 A HN 2.386 nan 8.150 nan 0.000 0.498 272 S N 2.072 117.722 115.700 -0.083 0.000 2.362 272 S HA 0.072 4.486 4.470 -0.094 0.000 0.221 272 S C 1.169 175.700 174.600 -0.116 0.000 1.032 272 S CA 0.872 59.031 58.200 -0.069 0.000 0.973 272 S CB -1.132 62.051 63.200 -0.028 0.000 0.849 272 S HN 1.140 nan 8.310 nan 0.000 0.465 273 L N -1.457 119.632 121.223 -0.223 0.000 7.187 273 L HA -0.307 3.977 4.340 -0.094 0.000 0.053 273 L C 0.552 177.189 176.870 -0.388 0.000 1.569 273 L CA 1.690 56.236 54.840 -0.490 0.000 1.592 273 L CB -1.392 40.460 42.059 -0.346 0.000 2.792 273 L HN 0.437 nan 8.230 nan 0.000 1.114 274 Y N -0.796 119.524 120.300 0.035 0.000 2.625 274 Y HA 0.233 4.727 4.550 -0.094 0.000 0.285 274 Y C 1.707 177.631 175.900 0.040 0.000 1.168 274 Y CA 0.561 58.685 58.100 0.039 0.000 1.250 274 Y CB 0.633 39.110 38.460 0.027 0.000 1.130 274 Y HN 0.281 nan 8.280 nan 0.000 0.526 275 S N -0.333 115.440 115.700 0.122 0.000 2.575 275 S HA 0.159 4.573 4.470 -0.094 0.000 0.215 275 S C 1.704 176.365 174.600 0.102 0.000 0.966 275 S CA 0.185 58.444 58.200 0.097 0.000 0.911 275 S CB 0.003 63.237 63.200 0.057 0.000 0.780 275 S HN 0.492 nan 8.310 nan 0.000 0.514 276 L N 0.652 121.965 121.223 0.150 0.000 2.270 276 L HA 0.045 4.328 4.340 -0.094 0.000 0.210 276 L C 2.635 179.711 176.870 0.342 0.000 1.104 276 L CA 0.784 55.775 54.840 0.251 0.000 0.804 276 L CB -0.260 42.005 42.059 0.344 0.000 0.937 276 L HN 0.339 nan 8.230 nan 0.000 0.450 277 Q N 0.797 120.651 119.800 0.090 0.000 1.965 277 Q HA -0.158 4.126 4.340 -0.094 0.000 0.200 277 Q C 0.900 176.862 176.000 -0.063 0.000 0.981 277 Q CA 1.103 56.710 55.803 -0.326 0.000 0.834 277 Q CB -0.036 28.306 28.738 -0.659 0.000 0.900 277 Q HN 0.541 nan 8.270 nan 0.000 0.426 281 Q N 0.694 120.769 119.800 0.458 0.000 2.163 281 Q HA 0.018 4.302 4.340 -0.094 0.000 0.198 281 Q C 2.194 178.363 176.000 0.282 0.000 0.954 281 Q CA 1.327 57.329 55.803 0.332 0.000 0.851 281 Q CB -0.121 28.711 28.738 0.157 0.000 0.928 281 Q HN 0.576 nan 8.270 nan 0.000 0.459 282 G N 0.431 109.384 108.800 0.254 0.000 2.440 282 G HA2 -0.288 3.616 3.960 -0.094 0.000 0.218 282 G HA3 -0.288 3.616 3.960 -0.094 0.000 0.218 282 G C 1.138 176.202 174.900 0.274 0.000 1.154 282 G CA 0.562 45.801 45.100 0.230 0.000 0.767 282 G HN 0.354 nan 8.290 nan 0.000 0.552 283 F N 0.510 120.548 119.950 0.146 0.000 2.113 283 F HA 0.076 4.547 4.527 -0.094 0.000 0.297 283 F C 2.172 177.939 175.800 -0.056 0.000 1.103 283 F CA 0.649 58.669 58.000 0.033 0.000 1.248 283 F CB -0.572 38.431 39.000 0.005 0.000 0.999 283 F HN 0.164 nan 8.300 nan 0.000 0.475 284 F N 0.351 120.252 119.950 -0.082 0.000 2.186 284 F HA -0.130 4.341 4.527 -0.094 0.000 0.299 284 F C 1.817 177.436 175.800 -0.302 0.000 1.090 284 F CA 1.520 59.295 58.000 -0.374 0.000 1.307 284 F CB -0.489 38.288 39.000 -0.371 0.000 1.019 284 F HN -0.083 nan 8.300 nan 0.000 0.489 285 L N -0.581 120.503 121.223 -0.232 0.000 2.341 285 L HA 0.025 4.309 4.340 -0.094 0.000 0.214 285 L C 2.685 179.420 176.870 -0.225 0.000 1.115 285 L CA 0.558 55.243 54.840 -0.259 0.000 0.820 285 L CB -1.219 40.815 42.059 -0.042 0.000 0.944 285 L HN 0.195 nan 8.230 nan 0.000 0.452 286 A N 1.708 124.393 122.820 -0.225 0.000 1.852 286 A HA -0.196 4.068 4.320 -0.094 0.000 0.217 286 A C -0.101 177.330 177.584 -0.255 0.000 1.215 286 A CA 2.081 54.025 52.037 -0.156 0.000 0.641 286 A CB -2.054 16.889 19.000 -0.095 0.000 0.838 286 A HN 0.245 nan 8.150 nan 0.000 0.450 287 P HA -0.194 nan 4.420 nan 0.000 0.221 287 P C 1.316 178.488 177.300 -0.213 0.000 1.141 287 P CA 1.694 64.478 63.100 -0.526 0.000 0.794 287 P CB -0.255 30.961 31.700 -0.807 0.000 0.764 288 H N -1.057 117.838 119.070 -0.292 0.000 2.418 288 H HA 0.050 4.550 4.556 -0.094 0.000 0.300 288 H C 1.644 176.908 175.328 -0.107 0.000 1.041 288 H CA 0.815 56.744 56.048 -0.198 0.000 1.364 288 H CB 0.013 29.632 29.762 -0.239 0.000 1.439 288 H HN -0.138 nan 8.280 nan 0.000 0.540 289 V N 1.539 121.379 119.914 -0.123 0.000 2.427 289 V HA -0.193 3.870 4.120 -0.094 0.000 0.248 289 V C 2.993 179.045 176.094 -0.070 0.000 1.051 289 V CA 1.452 63.692 62.300 -0.099 0.000 1.048 289 V CB -1.002 30.833 31.823 0.020 0.000 0.666 289 V HN 0.538 nan 8.190 nan 0.000 0.456 290 A N 0.579 123.388 122.820 -0.019 0.000 1.930 290 A HA -0.047 4.217 4.320 -0.094 0.000 0.217 290 A C 2.422 179.994 177.584 -0.021 0.000 1.175 290 A CA 1.721 53.776 52.037 0.030 0.000 0.627 290 A CB -1.126 17.941 19.000 0.113 0.000 0.815 290 A HN 0.515 nan 8.150 nan 0.000 0.443 291 G N -0.712 108.032 108.800 -0.093 0.000 2.440 291 G HA2 -0.252 3.652 3.960 -0.094 0.000 0.218 291 G HA3 -0.252 3.652 3.960 -0.094 0.000 0.218 291 G C 1.527 176.335 174.900 -0.153 0.000 1.154 291 G CA 1.055 46.079 45.100 -0.125 0.000 0.767 291 G HN 0.510 nan 8.290 nan 0.000 0.552 292 Q N 0.524 120.193 119.800 -0.218 0.000 2.079 292 Q HA 0.029 4.312 4.340 -0.094 0.000 0.200 292 Q C 2.886 178.885 176.000 -0.000 0.000 0.974 292 Q CA 1.398 57.127 55.803 -0.123 0.000 0.840 292 Q CB -0.707 27.938 28.738 -0.155 0.000 0.898 292 Q HN 0.474 nan 8.270 nan 0.000 0.430 293 A N 0.766 123.584 122.820 -0.005 0.000 2.014 293 A HA -0.080 4.184 4.320 -0.094 0.000 0.218 293 A C 2.109 179.721 177.584 0.047 0.000 1.163 293 A CA 0.844 52.898 52.037 0.030 0.000 0.652 293 A CB -0.408 18.614 19.000 0.036 0.000 0.808 293 A HN 0.301 nan 8.150 nan 0.000 0.449 294 L N -0.166 121.079 121.223 0.036 0.000 2.072 294 L HA -0.045 4.239 4.340 -0.094 0.000 0.205 294 L C 2.090 179.012 176.870 0.087 0.000 1.079 294 L CA 2.020 56.893 54.840 0.054 0.000 0.752 294 L CB -0.402 41.681 42.059 0.041 0.000 0.906 294 L HN 0.248 nan 8.230 nan 0.000 0.436 295 K N -0.264 120.166 120.400 0.050 0.000 2.209 295 K HA -0.059 4.205 4.320 -0.094 0.000 0.204 295 K C 2.008 178.801 176.600 0.323 0.000 1.048 295 K CA 1.006 57.332 56.287 0.065 0.000 0.940 295 K CB -0.622 31.684 32.500 -0.324 0.000 0.729 295 K HN 0.573 nan 8.250 nan 0.000 0.451 296 G N 1.899 110.850 108.800 0.252 0.000 2.459 296 G HA2 -0.311 3.593 3.960 -0.094 0.000 0.217 296 G HA3 -0.311 3.593 3.960 -0.094 0.000 0.217 296 G C 1.699 176.741 174.900 0.236 0.000 1.183 296 G CA 1.155 46.378 45.100 0.205 0.000 0.776 296 G HN 0.353 nan 8.290 nan 0.000 0.552 297 A N 0.560 123.482 122.820 0.171 0.000 1.986 297 A HA -0.063 4.201 4.320 -0.094 0.000 0.220 297 A C 2.408 180.113 177.584 0.202 0.000 1.171 297 A CA 1.592 53.719 52.037 0.149 0.000 0.640 297 A CB -0.362 18.697 19.000 0.099 0.000 0.811 297 A HN 0.444 nan 8.150 nan 0.000 0.451 298 I N -2.588 118.148 120.570 0.277 0.000 2.406 298 I HA -0.124 3.990 4.170 -0.094 0.000 0.249 298 I C 2.281 178.599 176.117 0.335 0.000 1.122 298 I CA 1.080 62.579 61.300 0.331 0.000 1.431 298 I CB -0.264 37.979 38.000 0.404 0.000 1.087 298 I HN 0.426 nan 8.210 nan 0.000 0.424 299 F N 1.796 121.911 119.950 0.275 0.000 2.163 299 F HA -0.171 4.298 4.527 -0.097 0.000 0.297 299 F C 2.501 178.410 175.800 0.183 0.000 1.094 299 F CA 1.673 59.795 58.000 0.205 0.000 1.290 299 F CB -0.427 38.708 39.000 0.226 0.000 1.017 299 F HN -0.094 nan 8.300 nan 0.000 0.483 300 T N 0.537 115.235 114.554 0.239 0.000 2.833 300 T HA -0.138 4.156 4.350 -0.094 0.000 0.269 300 T C 2.200 176.933 174.700 0.055 0.000 1.054 300 T CA 1.174 63.369 62.100 0.158 0.000 1.135 300 T CB -0.723 68.261 68.868 0.195 0.000 0.869 300 T HN 0.353 nan 8.240 nan 0.000 0.466 301 A N 1.459 124.333 122.820 0.090 0.000 1.873 301 A HA 0.233 4.497 4.320 -0.094 0.000 0.215 301 A C 2.641 180.296 177.584 0.118 0.000 1.186 301 A CA 1.675 53.777 52.037 0.109 0.000 0.616 301 A CB -1.064 18.054 19.000 0.197 0.000 0.823 301 A HN 0.502 nan 8.150 nan 0.000 0.442 302 A N -1.537 121.296 122.820 0.021 0.000 1.929 302 A HA 0.044 4.308 4.320 -0.094 0.000 0.216 302 A C 2.141 179.650 177.584 -0.125 0.000 1.176 302 A CA 1.237 53.159 52.037 -0.190 0.000 0.628 302 A CB -0.631 18.069 19.000 -0.500 0.000 0.816 302 A HN 0.604 nan 8.150 nan 0.000 0.444 303 F N 0.035 119.745 119.950 -0.400 0.000 2.060 303 F HA -0.119 4.350 4.527 -0.096 0.000 0.295 303 F C 2.091 177.777 175.800 -0.190 0.000 1.120 303 F CA 0.798 58.570 58.000 -0.381 0.000 1.205 303 F CB 0.029 38.691 39.000 -0.565 0.000 0.986 303 F HN 0.068 nan 8.300 nan 0.000 0.470 304 L N 0.630 121.764 121.223 -0.149 0.000 2.083 304 L HA -0.237 4.047 4.340 -0.094 0.000 0.209 304 L C 2.188 178.961 176.870 -0.162 0.000 1.083 304 L CA 1.781 56.476 54.840 -0.242 0.000 0.752 304 L CB -1.230 40.669 42.059 -0.266 0.000 0.899 304 L HN 0.281 nan 8.230 nan 0.000 0.433 305 E N 0.587 120.740 120.200 -0.078 0.000 2.033 305 E HA -0.286 4.008 4.350 -0.094 0.000 0.199 305 E C 2.121 178.705 176.600 -0.028 0.000 1.011 305 E CA 1.866 58.252 56.400 -0.024 0.000 0.815 305 E CB 0.049 29.796 29.700 0.079 0.000 0.755 305 E HN 0.113 nan 8.360 nan 0.000 0.451 306 K N 0.001 120.391 120.400 -0.017 0.000 2.015 306 K HA -0.145 4.119 4.320 -0.094 0.000 0.216 306 K C 2.054 178.633 176.600 -0.035 0.000 1.052 306 K CA 1.851 58.135 56.287 -0.006 0.000 0.937 306 K CB -0.437 32.087 32.500 0.041 0.000 0.719 306 K HN 0.183 nan 8.250 nan 0.000 0.446 307 L N -0.694 120.473 121.223 -0.093 0.000 2.353 307 L HA -0.029 4.254 4.340 -0.094 0.000 0.220 307 L C 1.086 177.905 176.870 -0.085 0.000 1.133 307 L CA 0.582 55.351 54.840 -0.118 0.000 0.798 307 L CB -0.766 41.147 42.059 -0.244 0.000 0.922 307 L HN 0.546 nan 8.230 nan 0.000 0.445 311 T N -1.867 112.603 114.554 -0.140 0.000 2.912 311 T HA 0.876 5.170 4.350 -0.094 0.000 0.280 311 T C -0.199 174.435 174.700 -0.110 0.000 0.989 311 T CA -0.679 61.336 62.100 -0.142 0.000 0.995 311 T CB 1.849 70.668 68.868 -0.082 0.000 1.077 311 T HN 0.255 nan 8.240 nan 0.000 0.531 312 S N 1.553 117.191 115.700 -0.103 0.000 2.561 312 S HA 0.456 4.870 4.470 -0.094 0.000 0.292 312 S C -3.123 171.440 174.600 -0.061 0.000 1.107 312 S CA -0.890 57.259 58.200 -0.086 0.000 0.969 312 S CB 1.154 64.292 63.200 -0.104 0.000 1.150 312 S HN 0.582 nan 8.310 nan 0.000 0.451 313 P HA 0.347 nan 4.420 nan 0.000 0.272 313 P C -0.657 176.619 177.300 -0.040 0.000 1.223 313 P CA -0.228 62.843 63.100 -0.048 0.000 0.784 313 P CB 0.485 32.163 31.700 -0.037 0.000 0.923 314 A N 3.583 126.352 122.820 -0.084 0.000 2.466 314 A HA 0.031 4.295 4.320 -0.094 0.000 0.238 314 A C 1.487 179.005 177.584 -0.111 0.000 1.074 314 A CA -0.378 51.590 52.037 -0.116 0.000 0.774 314 A CB -0.402 18.449 19.000 -0.249 0.000 1.015 314 A HN 0.831 nan 8.150 nan 0.000 0.498 315 W N 2.538 123.831 121.300 -0.013 0.000 2.335 315 W HA -0.237 4.367 4.660 -0.094 0.000 0.311 315 W C 1.239 177.767 176.519 0.014 0.000 1.213 315 W CA 1.461 58.811 57.345 0.010 0.000 1.274 315 W CB -1.099 28.362 29.460 0.001 0.000 1.148 315 W HN 0.865 nan 8.180 nan 0.000 0.498 316 N N 2.006 120.177 118.700 -0.881 0.000 2.494 316 N HA 0.011 4.695 4.740 -0.094 0.000 0.182 316 N C 0.784 176.084 175.510 -0.350 0.000 1.076 316 N CA 0.908 53.520 53.050 -0.730 0.000 0.908 316 N CB -0.752 36.913 38.487 -1.371 0.000 0.967 316 N HN 0.070 nan 8.380 nan 0.000 0.449 317 A N 1.902 124.550 122.820 -0.287 0.000 2.445 317 A HA 0.373 4.637 4.320 -0.094 0.000 0.242 317 A C -2.104 175.436 177.584 -0.074 0.000 1.075 317 A CA -0.843 51.098 52.037 -0.160 0.000 0.777 317 A CB -0.318 18.602 19.000 -0.134 0.000 1.013 317 A HN 0.167 nan 8.150 nan 0.000 0.493 318 P HA 0.381 nan 4.420 nan 0.000 0.274 318 P C -0.682 176.618 177.300 -0.000 0.000 1.237 318 P CA -0.167 62.925 63.100 -0.013 0.000 0.793 318 P CB 0.509 32.203 31.700 -0.010 0.000 0.977 319 R N 0.488 121.000 120.500 0.020 0.000 2.538 319 R HA 0.380 4.664 4.340 -0.094 0.000 0.292 319 R C 0.175 176.498 176.300 0.038 0.000 1.008 319 R CA -0.355 55.762 56.100 0.028 0.000 0.896 319 R CB 1.353 31.679 30.300 0.043 0.000 1.187 319 R HN 0.370 nan 8.270 nan 0.000 0.440 320 T N -0.288 114.288 114.554 0.037 0.000 2.959 320 T HA 0.066 4.360 4.350 -0.094 0.000 0.254 320 T C -0.263 174.469 174.700 0.054 0.000 1.003 320 T CA 0.592 62.720 62.100 0.047 0.000 0.950 320 T CB 0.329 69.228 68.868 0.052 0.000 1.090 320 T HN 0.748 nan 8.240 nan 0.000 0.503 321 D N -0.728 119.704 120.400 0.052 0.000 2.895 321 D HA 0.269 4.853 4.640 -0.094 0.000 0.320 321 D C 0.325 176.651 176.300 0.045 0.000 1.249 321 D CA -0.728 53.315 54.000 0.071 0.000 0.997 321 D CB 0.136 40.996 40.800 0.099 0.000 1.430 321 D HN 0.087 nan 8.370 nan 0.000 0.558 322 L N -0.175 121.063 121.223 0.026 0.000 2.640 322 L HA 0.274 4.558 4.340 -0.094 0.000 0.230 322 L C 0.295 177.110 176.870 -0.091 0.000 1.123 322 L CA -0.357 54.472 54.840 -0.018 0.000 0.900 322 L CB -0.063 41.990 42.059 -0.010 0.000 1.146 322 L HN 0.262 nan 8.230 nan 0.000 0.484 323 I N 0.982 121.478 120.570 -0.122 0.000 2.813 323 I HA 0.038 4.152 4.170 -0.094 0.000 0.287 323 I C 0.134 176.232 176.117 -0.032 0.000 1.196 323 I CA 0.819 62.043 61.300 -0.126 0.000 1.421 323 I CB 0.435 38.370 38.000 -0.109 0.000 1.365 323 I HN 0.166 nan 8.210 nan 0.000 0.591 324 Q N 4.088 123.894 119.800 0.009 0.000 2.468 324 Q HA 0.467 4.751 4.340 -0.094 0.000 0.263 324 Q C -1.452 174.543 176.000 -0.008 0.000 0.979 324 Q CA -0.628 55.180 55.803 0.008 0.000 0.932 324 Q CB 1.944 30.694 28.738 0.020 0.000 1.462 324 Q HN 0.822 nan 8.270 nan 0.000 0.403 325 S N 0.986 116.622 115.700 -0.106 0.000 2.564 325 S HA 0.935 5.349 4.470 -0.094 0.000 0.274 325 S C -0.813 173.614 174.600 -0.288 0.000 1.124 325 S CA -0.216 57.830 58.200 -0.257 0.000 0.869 325 S CB 1.389 64.305 63.200 -0.473 0.000 1.105 325 S HN 1.164 nan 8.310 nan 0.000 0.472 326 V N -0.434 119.230 119.914 -0.416 0.000 2.656 326 V HA 0.647 4.711 4.120 -0.094 0.000 0.307 326 V C -0.508 175.167 176.094 -0.699 0.000 1.051 326 V CA -0.818 61.120 62.300 -0.602 0.000 0.893 326 V CB 1.372 32.660 31.823 -0.891 0.000 0.999 326 V HN 1.058 nan 8.190 nan 0.000 0.426 327 Q N 1.905 121.381 119.800 -0.541 0.000 2.441 327 Q HA 0.439 4.723 4.340 -0.094 0.000 0.234 327 Q C -0.406 175.388 176.000 -0.343 0.000 1.078 327 Q CA -0.398 55.194 55.803 -0.351 0.000 0.907 327 Q CB 0.563 29.176 28.738 -0.209 0.000 1.269 327 Q HN 0.789 nan 8.270 nan 0.000 0.502 328 F N 1.559 121.443 119.950 -0.110 0.000 2.293 328 F HA -0.037 4.439 4.527 -0.084 0.000 0.297 328 F C 0.947 176.733 175.800 -0.023 0.000 1.089 328 F CA 0.583 58.519 58.000 -0.106 0.000 1.377 328 F CB 0.412 39.326 39.000 -0.144 0.000 1.051 328 F HN 0.629 nan 8.300 nan 0.000 0.511 329 D N -0.512 120.033 120.400 0.242 0.000 2.911 329 D HA -0.228 4.356 4.640 -0.094 0.000 0.199 329 D C -0.357 176.131 176.300 0.314 0.000 1.041 329 D CA 1.450 55.601 54.000 0.251 0.000 1.013 329 D CB -1.307 39.558 40.800 0.108 0.000 1.093 329 D HN 0.445 nan 8.370 nan 0.000 0.431 330 D N -0.687 119.782 120.400 0.114 0.000 2.964 330 D HA 0.261 4.845 4.640 -0.094 0.000 0.234 330 D C 0.757 176.612 176.300 -0.742 0.000 1.223 330 D CA -0.642 53.193 54.000 -0.275 0.000 0.889 330 D CB 1.526 42.255 40.800 -0.118 0.000 1.609 330 D HN -0.121 nan 8.370 nan 0.000 0.523 331 K N 2.140 121.803 120.400 -1.228 0.000 2.026 331 K HA -0.136 4.127 4.320 -0.094 0.000 0.208 331 K C 0.555 176.913 176.600 -0.403 0.000 1.048 331 K CA 1.356 57.043 56.287 -1.001 0.000 0.929 331 K CB 0.139 32.240 32.500 -0.665 0.000 0.713 331 K HN 0.458 nan 8.250 nan 0.000 0.439 332 D N 0.356 120.584 120.400 -0.286 0.000 2.224 332 D HA -0.084 4.500 4.640 -0.094 0.000 0.205 332 D C 1.105 177.304 176.300 -0.168 0.000 0.965 332 D CA 0.481 54.382 54.000 -0.166 0.000 0.852 332 D CB 0.020 40.753 40.800 -0.112 0.000 0.947 332 D HN 0.219 nan 8.370 nan 0.000 0.494 336 A N 0.899 123.654 122.820 -0.107 0.000 1.948 336 A HA -0.240 4.024 4.320 -0.094 0.000 0.220 336 A C 2.015 179.546 177.584 -0.089 0.000 1.177 336 A CA 2.181 54.160 52.037 -0.096 0.000 0.636 336 A CB -0.777 18.168 19.000 -0.091 0.000 0.815 336 A HN 0.504 nan 8.150 nan 0.000 0.449 337 F N 0.103 119.878 119.950 -0.292 0.000 2.074 337 F HA -0.180 4.296 4.527 -0.086 0.000 0.293 337 F C 2.573 178.280 175.800 -0.154 0.000 1.116 337 F CA 1.748 59.575 58.000 -0.289 0.000 1.212 337 F CB -0.743 37.873 39.000 -0.641 0.000 0.998 337 F HN 0.282 nan 8.300 nan 0.000 0.471 338 C N 0.866 120.272 119.300 0.175 0.000 2.403 338 C HA -0.242 4.162 4.460 -0.094 0.000 0.277 338 C C 2.732 177.710 174.990 -0.019 0.000 1.248 338 C CA 1.504 60.595 59.018 0.122 0.000 1.762 338 C CB -1.410 26.401 27.740 0.117 0.000 2.014 338 C HN 0.585 nan 8.230 nan 0.000 0.486 339 Q N 0.658 120.418 119.800 -0.067 0.000 2.050 339 Q HA -0.142 4.142 4.340 -0.094 0.000 0.202 339 Q C 2.558 178.514 176.000 -0.073 0.000 0.980 339 Q CA 1.761 57.504 55.803 -0.100 0.000 0.840 339 Q CB -0.425 28.218 28.738 -0.158 0.000 0.898 339 Q HN 0.743 nan 8.270 nan 0.000 0.424 340 A N 1.101 123.851 122.820 -0.117 0.000 1.978 340 A HA -0.185 4.079 4.320 -0.094 0.000 0.220 340 A C 2.019 179.537 177.584 -0.111 0.000 1.170 340 A CA 1.143 53.120 52.037 -0.099 0.000 0.636 340 A CB -0.480 18.400 19.000 -0.200 0.000 0.810 340 A HN 0.255 nan 8.150 nan 0.000 0.448 341 I N -0.484 119.965 120.570 -0.201 0.000 2.252 341 I HA -0.208 3.905 4.170 -0.094 0.000 0.245 341 I C 2.617 178.703 176.117 -0.052 0.000 1.102 341 I CA 1.912 63.118 61.300 -0.157 0.000 1.385 341 I CB -1.324 36.593 38.000 -0.137 0.000 1.064 341 I HN 0.496 nan 8.210 nan 0.000 0.414 342 Q N 0.662 120.454 119.800 -0.014 0.000 2.135 342 Q HA -0.279 4.004 4.340 -0.094 0.000 0.204 342 Q C 2.163 178.196 176.000 0.054 0.000 0.981 342 Q CA 1.859 57.675 55.803 0.022 0.000 0.856 342 Q CB -0.629 28.125 28.738 0.027 0.000 0.902 342 Q HN 0.512 nan 8.270 nan 0.000 0.425 343 Y N -0.601 119.661 120.300 -0.064 0.000 2.516 343 Y HA 0.236 4.784 4.550 -0.003 0.000 0.291 343 Y C 1.568 177.441 175.900 -0.045 0.000 1.131 343 Y CA 0.769 58.839 58.100 -0.051 0.000 1.281 343 Y CB -0.255 38.171 38.460 -0.058 0.000 1.013 343 Y HN 0.201 nan 8.280 nan 0.000 0.554 344 A N -0.871 121.859 122.820 -0.150 0.000 2.275 344 A HA 0.226 4.490 4.320 -0.094 0.000 0.212 344 A C 1.245 178.805 177.584 -0.040 0.000 1.201 344 A CA 0.257 52.197 52.037 -0.163 0.000 0.843 344 A CB -0.504 18.440 19.000 -0.093 0.000 0.873 344 A HN 0.259 nan 8.150 nan 0.000 0.492 345 S N 0.685 116.357 115.700 -0.048 0.000 2.669 345 S HA 0.343 4.757 4.470 -0.094 0.000 0.270 345 S C -1.468 173.007 174.600 -0.208 0.000 1.225 345 S CA -0.867 57.324 58.200 -0.016 0.000 0.991 345 S CB 0.554 63.734 63.200 -0.034 0.000 0.987 345 S HN 0.296 nan 8.310 nan 0.000 0.552 346 P HA 0.112 nan 4.420 nan 0.000 0.217 346 P C 0.336 177.421 177.300 -0.359 0.000 1.154 346 P CA 0.778 63.642 63.100 -0.394 0.000 0.841 346 P CB -0.101 31.243 31.700 -0.592 0.000 0.790 347 I N -2.175 118.148 120.570 -0.411 0.000 2.474 347 I HA 0.406 4.519 4.170 -0.094 0.000 0.294 347 I C -0.307 175.681 176.117 -0.214 0.000 1.005 347 I CA -0.708 60.414 61.300 -0.298 0.000 1.113 347 I CB 1.198 39.016 38.000 -0.303 0.000 1.289 347 I HN -0.026 nan 8.210 nan 0.000 0.436 348 N N 3.359 121.936 118.700 -0.206 0.000 2.850 348 N HA -0.198 4.486 4.740 -0.094 0.000 0.249 348 N C 1.126 176.602 175.510 -0.056 0.000 1.060 348 N CA 1.228 54.114 53.050 -0.274 0.000 0.825 348 N CB -1.393 36.916 38.487 -0.296 0.000 1.132 348 N HN 0.909 nan 8.380 nan 0.000 0.564 349 S N 0.013 115.717 115.700 0.006 0.000 2.462 349 S HA -0.233 4.181 4.470 -0.094 0.000 0.243 349 S C 1.498 176.274 174.600 0.294 0.000 1.003 349 S CA 1.578 59.821 58.200 0.072 0.000 0.970 349 S CB -0.435 62.707 63.200 -0.097 0.000 0.762 349 S HN 0.669 nan 8.310 nan 0.000 0.510 350 H N -1.015 118.041 119.070 -0.023 0.000 2.604 350 H HA 0.300 4.795 4.556 -0.102 0.000 0.273 350 H C -0.052 175.393 175.328 0.195 0.000 0.971 350 H CA -0.895 55.201 56.048 0.081 0.000 1.249 350 H CB -1.018 28.768 29.762 0.040 0.000 1.449 350 H HN 0.383 nan 8.280 nan 0.000 0.512 351 F N 4.293 124.005 119.950 -0.396 0.000 2.574 351 F HA 0.100 4.567 4.527 -0.099 0.000 0.332 351 F C 1.165 176.904 175.800 -0.103 0.000 1.289 351 F CA -0.264 57.588 58.000 -0.247 0.000 1.029 351 F CB -1.124 37.750 39.000 -0.210 0.000 1.346 351 F HN 0.055 nan 8.300 nan 0.000 0.647 352 T N 4.589 119.185 114.554 0.070 0.000 2.851 352 T HA 0.338 4.632 4.350 -0.094 0.000 0.298 352 T C -2.208 172.360 174.700 -0.221 0.000 0.977 352 T CA -1.571 60.477 62.100 -0.086 0.000 1.126 352 T CB 0.815 69.576 68.868 -0.179 0.000 0.916 352 T HN 0.224 nan 8.240 nan 0.000 0.529 353 P HA 0.324 nan 4.420 nan 0.000 0.278 353 P C -1.310 175.746 177.300 -0.407 0.000 1.238 353 P CA -0.371 62.622 63.100 -0.178 0.000 0.794 353 P CB 0.468 32.127 31.700 -0.068 0.000 0.955 354 Y N -0.223 120.090 120.300 0.023 0.000 2.662 354 Y HA 0.534 5.026 4.550 -0.097 0.000 0.335 354 Y C 0.605 176.522 175.900 0.029 0.000 1.066 354 Y CA -1.294 56.817 58.100 0.019 0.000 1.116 354 Y CB 0.988 39.454 38.460 0.010 0.000 1.308 354 Y HN 0.377 nan 8.280 nan 0.000 0.502 355 A N 2.686 125.642 122.820 0.227 0.000 2.491 355 A HA 0.295 4.559 4.320 -0.094 0.000 0.261 355 A C -0.334 177.331 177.584 0.136 0.000 1.101 355 A CA -0.275 51.849 52.037 0.145 0.000 0.772 355 A CB -0.868 18.208 19.000 0.127 0.000 1.043 355 A HN 0.648 nan 8.150 nan 0.000 0.501 356 N N 2.570 121.340 118.700 0.116 0.000 2.238 356 N HA 0.346 5.030 4.740 -0.094 0.000 0.302 356 N C -0.593 174.997 175.510 0.132 0.000 1.072 356 N CA -0.659 52.465 53.050 0.122 0.000 0.792 356 N CB 1.077 39.624 38.487 0.100 0.000 1.425 356 N HN 0.544 nan 8.380 nan 0.000 0.478 360 G N 0.779 109.453 108.800 -0.210 0.000 2.363 360 G HA2 -0.258 3.646 3.960 -0.094 0.000 0.238 360 G HA3 -0.258 3.646 3.960 -0.094 0.000 0.238 360 G C -0.218 174.437 174.900 -0.409 0.000 1.062 360 G CA -0.010 44.882 45.100 -0.346 0.000 0.629 360 G HN 0.505 nan 8.290 nan 0.000 0.514 361 Y N 1.182 121.434 120.300 -0.080 0.000 2.326 361 Y HA 0.584 5.079 4.550 -0.093 0.000 0.337 361 Y C 1.129 177.038 175.900 0.015 0.000 1.023 361 Y CA -0.469 57.601 58.100 -0.050 0.000 1.143 361 Y CB 1.413 39.817 38.460 -0.093 0.000 1.183 361 Y HN 0.182 nan 8.280 nan 0.000 0.485 362 E N 2.376 122.677 120.200 0.169 0.000 2.382 362 E HA -0.031 4.263 4.350 -0.094 0.000 0.190 362 E C -0.855 175.834 176.600 0.149 0.000 1.125 362 E CA 0.300 56.790 56.400 0.150 0.000 0.929 362 E CB 0.028 29.786 29.700 0.096 0.000 1.053 362 E HN 0.715 nan 8.360 nan 0.000 0.475 363 D N 0.304 120.800 120.400 0.159 0.000 2.601 363 D HA 0.154 4.738 4.640 -0.094 0.000 0.230 363 D C -0.714 175.661 176.300 0.124 0.000 1.106 363 D CA -0.609 53.465 54.000 0.123 0.000 0.873 363 D CB 1.548 42.394 40.800 0.076 0.000 1.515 363 D HN 0.057 nan 8.370 nan 0.000 0.468 364 D N 0.607 121.082 120.400 0.126 0.000 2.357 364 D HA 0.279 4.863 4.640 -0.094 0.000 0.242 364 D C 0.385 176.724 176.300 0.065 0.000 1.153 364 D CA -0.070 53.999 54.000 0.114 0.000 0.918 364 D CB 1.896 42.773 40.800 0.129 0.000 1.181 364 D HN 0.151 nan 8.370 nan 0.000 0.435 365 V N -1.692 118.249 119.914 0.045 0.000 3.102 365 V HA 0.717 4.781 4.120 -0.094 0.000 0.312 365 V C -0.461 175.666 176.094 0.056 0.000 1.135 365 V CA -0.922 61.395 62.300 0.028 0.000 1.022 365 V CB 2.118 33.916 31.823 -0.042 0.000 1.056 365 V HN 0.591 nan 8.190 nan 0.000 0.436 369 A N 1.092 123.946 122.820 0.056 0.000 2.517 369 A HA 0.612 4.875 4.320 -0.094 0.000 0.300 369 A C -0.003 177.605 177.584 0.040 0.000 1.225 369 A CA 0.402 52.473 52.037 0.057 0.000 0.883 369 A CB -0.016 19.028 19.000 0.072 0.000 1.459 369 A HN 2.324 nan 8.150 nan 0.000 0.437 370 G N 1.627 110.433 108.800 0.010 0.000 3.288 370 G HA2 0.514 4.418 3.960 -0.094 0.000 0.337 370 G HA3 0.514 4.418 3.960 -0.094 0.000 0.337 370 G C -0.197 174.645 174.900 -0.097 0.000 1.142 370 G CA -0.072 45.000 45.100 -0.047 0.000 1.304 370 G HN 0.496 nan 8.290 nan 0.000 0.475 371 T N 1.127 115.643 114.554 -0.063 0.000 2.888 371 T HA 0.280 4.574 4.350 -0.094 0.000 0.284 371 T C 0.764 175.426 174.700 -0.064 0.000 1.017 371 T CA -0.343 61.734 62.100 -0.038 0.000 1.022 371 T CB 1.421 70.326 68.868 0.062 0.000 1.013 371 T HN 0.185 nan 8.240 nan 0.000 0.465 372 F N 1.114 121.090 119.950 0.043 0.000 2.269 372 F HA 0.080 4.553 4.527 -0.089 0.000 0.301 372 F C 1.047 176.874 175.800 0.045 0.000 1.082 372 F CA 0.842 58.861 58.000 0.031 0.000 1.360 372 F CB 0.025 39.039 39.000 0.023 0.000 1.041 372 F HN 0.350 nan 8.300 nan 0.000 0.512 373 I N -0.313 120.391 120.570 0.224 0.000 2.750 373 I HA 0.138 4.251 4.170 -0.094 0.000 0.308 373 I C 0.357 176.548 176.117 0.122 0.000 1.016 373 I CA -0.971 60.425 61.300 0.159 0.000 1.098 373 I CB 1.197 39.287 38.000 0.150 0.000 1.279 373 I HN -0.138 nan 8.210 nan 0.000 0.454 374 Q N 2.569 122.434 119.800 0.108 0.000 2.431 374 Q HA 0.339 4.623 4.340 -0.094 0.000 0.234 374 Q C 0.659 176.717 176.000 0.097 0.000 1.203 374 Q CA 0.634 56.494 55.803 0.096 0.000 0.902 374 Q CB -0.083 28.709 28.738 0.088 0.000 1.455 374 Q HN 0.996 nan 8.270 nan 0.000 0.515 375 G N 2.507 111.367 108.800 0.100 0.000 2.176 375 G HA2 -0.269 3.635 3.960 -0.094 0.000 0.232 375 G HA3 -0.269 3.635 3.960 -0.094 0.000 0.232 375 G C 0.115 175.085 174.900 0.116 0.000 0.986 375 G CA -0.205 44.957 45.100 0.103 0.000 0.643 375 G HN 0.921 nan 8.290 nan 0.000 0.522 376 A N 1.177 124.072 122.820 0.124 0.000 2.473 376 A HA 0.590 4.854 4.320 -0.094 0.000 0.282 376 A C 1.391 179.065 177.584 0.149 0.000 1.163 376 A CA 1.217 53.338 52.037 0.140 0.000 0.827 376 A CB -0.034 19.055 19.000 0.148 0.000 1.098 376 A HN 1.710 nan 8.150 nan 0.000 0.515 377 S N 2.128 117.932 115.700 0.173 0.000 2.685 377 S HA 0.098 4.512 4.470 -0.094 0.000 0.240 377 S C 0.830 175.544 174.600 0.191 0.000 0.967 377 S CA 0.123 58.435 58.200 0.187 0.000 1.009 377 S CB -0.393 62.966 63.200 0.265 0.000 0.776 377 S HN 0.705 nan 8.310 nan 0.000 0.467 378 I N 1.440 122.115 120.570 0.175 0.000 3.603 378 I HA 0.285 4.399 4.170 -0.094 0.000 0.297 378 I C 0.437 176.631 176.117 0.129 0.000 1.269 378 I CA 0.152 61.545 61.300 0.155 0.000 1.361 378 I CB 0.110 38.208 38.000 0.162 0.000 1.063 378 I HN 0.296 nan 8.210 nan 0.000 0.448 379 E N 0.468 120.749 120.200 0.135 0.000 2.283 379 E HA 0.249 4.543 4.350 -0.094 0.000 0.267 379 E C -0.673 175.984 176.600 0.095 0.000 1.045 379 E CA -1.202 55.281 56.400 0.138 0.000 0.884 379 E CB 1.413 31.209 29.700 0.159 0.000 1.106 379 E HN 0.019 nan 8.360 nan 0.000 0.408 380 L N 2.230 123.499 121.223 0.078 0.000 2.559 380 L HA -0.028 4.255 4.340 -0.094 0.000 0.282 380 L C -0.555 176.331 176.870 0.028 0.000 1.232 380 L CA 1.084 55.919 54.840 -0.008 0.000 0.885 380 L CB -0.079 41.861 42.059 -0.198 0.000 1.131 380 L HN 0.655 nan 8.230 nan 0.000 0.498 381 S N 2.814 118.533 115.700 0.031 0.000 2.578 381 S HA 0.928 5.342 4.470 -0.094 0.000 0.272 381 S C -1.085 173.568 174.600 0.088 0.000 1.145 381 S CA -0.476 57.760 58.200 0.059 0.000 0.835 381 S CB 1.151 64.392 63.200 0.068 0.000 1.104 381 S HN 1.285 nan 8.310 nan 0.000 0.458 382 A N 1.140 124.029 122.820 0.114 0.000 2.547 382 A HA 0.880 5.144 4.320 -0.094 0.000 0.297 382 A C -1.574 176.114 177.584 0.173 0.000 1.056 382 A CA -0.470 51.670 52.037 0.172 0.000 0.688 382 A CB 1.297 20.433 19.000 0.227 0.000 1.282 382 A HN 1.179 nan 8.150 nan 0.000 0.400 383 D N 0.012 120.545 120.400 0.221 0.000 2.768 383 D HA 0.706 5.289 4.640 -0.094 0.000 0.327 383 D C -0.191 176.280 176.300 0.285 0.000 1.302 383 D CA 0.018 54.144 54.000 0.210 0.000 0.897 383 D CB 1.336 42.240 40.800 0.173 0.000 1.420 383 D HN 1.784 nan 8.370 nan 0.000 0.494 384 G N -0.417 108.520 108.800 0.228 0.000 2.361 384 G HA2 0.436 4.340 3.960 -0.094 0.000 0.299 384 G HA3 0.436 4.340 3.960 -0.094 0.000 0.299 384 G C -3.285 171.685 174.900 0.117 0.000 1.544 384 G CA -0.946 44.307 45.100 0.254 0.000 0.860 384 G HN 0.415 nan 8.290 nan 0.000 0.610 385 P HA 0.236 nan 4.420 nan 0.000 0.267 385 P C 0.180 177.523 177.300 0.071 0.000 1.205 385 P CA -0.030 63.074 63.100 0.006 0.000 0.765 385 P CB 0.857 32.533 31.700 -0.039 0.000 0.828 386 I N 4.835 125.462 120.570 0.095 0.000 2.366 386 I HA 0.087 4.201 4.170 -0.094 0.000 0.302 386 I C 1.179 177.364 176.117 0.113 0.000 1.194 386 I CA 0.256 61.667 61.300 0.185 0.000 1.667 386 I CB -0.824 37.287 38.000 0.186 0.000 1.501 386 I HN 0.284 nan 8.210 nan 0.000 0.776 387 R N 4.295 124.759 120.500 -0.060 0.000 2.548 387 R HA 0.594 4.878 4.340 -0.094 0.000 0.280 387 R C -3.180 172.738 176.300 -0.636 0.000 1.061 387 R CA -1.950 53.995 56.100 -0.259 0.000 0.915 387 R CB 0.941 31.172 30.300 -0.115 0.000 1.210 387 R HN -0.113 nan 8.270 nan 0.000 0.442 388 P HA -0.025 nan 4.420 nan 0.000 0.264 388 P C -1.977 175.093 177.300 -0.383 0.000 1.173 388 P CA -0.648 61.965 63.100 -0.811 0.000 0.761 388 P CB 0.238 31.699 31.700 -0.399 0.000 0.794 389 P HA 0.138 nan 4.420 nan 0.000 0.243 389 P C -0.945 176.313 177.300 -0.070 0.000 1.672 389 P CA -0.497 62.489 63.100 -0.190 0.000 1.000 389 P CB -0.350 31.307 31.700 -0.071 0.000 1.562 390 Y N -3.047 117.253 120.300 0.001 0.000 3.059 390 Y HA -0.181 4.316 4.550 -0.089 0.000 0.171 390 Y C 0.154 176.061 175.900 0.011 0.000 1.717 390 Y CA -0.262 57.853 58.100 0.025 0.000 1.069 390 Y CB -2.608 35.886 38.460 0.056 0.000 1.470 390 Y HN -0.092 nan 8.280 nan 0.000 0.414 391 V N 0.702 120.622 119.914 0.011 0.000 2.432 391 V HA 0.748 4.811 4.120 -0.094 0.000 0.275 391 V C 0.652 176.675 176.094 -0.118 0.000 1.043 391 V CA -0.229 61.997 62.300 -0.125 0.000 0.925 391 V CB 1.548 33.220 31.823 -0.252 0.000 0.985 391 V HN 0.610 nan 8.190 nan 0.000 0.466 392 A N 4.692 127.454 122.820 -0.097 0.000 2.318 392 A HA 0.743 5.007 4.320 -0.094 0.000 0.317 392 A C -1.007 176.502 177.584 -0.125 0.000 1.159 392 A CA -0.546 51.494 52.037 0.005 0.000 0.799 392 A CB 0.483 19.616 19.000 0.221 0.000 1.194 392 A HN 0.724 nan 8.150 nan 0.000 0.479 393 Y N 2.050 122.399 120.300 0.082 0.000 2.584 393 Y HA 0.337 4.831 4.550 -0.094 0.000 0.351 393 Y C 0.204 176.138 175.900 0.056 0.000 1.030 393 Y CA 0.071 58.190 58.100 0.032 0.000 1.332 393 Y CB 0.599 39.062 38.460 0.004 0.000 1.148 393 Y HN 0.305 nan 8.280 nan 0.000 0.528 394 V N 5.696 125.695 119.914 0.141 0.000 2.311 394 V HA 0.338 4.402 4.120 -0.094 0.000 0.275 394 V C -0.283 175.871 176.094 0.101 0.000 1.022 394 V CA -0.566 61.833 62.300 0.165 0.000 0.830 394 V CB 0.592 32.562 31.823 0.246 0.000 1.012 394 V HN 0.762 nan 8.190 nan 0.000 0.452 395 Q N 3.753 123.591 119.800 0.064 0.000 2.511 395 Q HA 0.787 5.071 4.340 -0.094 0.000 0.289 395 Q C -0.141 175.857 176.000 -0.002 0.000 1.021 395 Q CA -0.331 55.477 55.803 0.010 0.000 0.785 395 Q CB 2.752 31.451 28.738 -0.065 0.000 1.472 395 Q HN 1.151 nan 8.270 nan 0.000 0.411 396 G N -1.077 107.721 108.800 -0.004 0.000 2.699 396 G HA2 0.392 4.296 3.960 -0.094 0.000 0.686 396 G HA3 0.392 4.296 3.960 -0.094 0.000 0.686 396 G C -0.221 174.686 174.900 0.011 0.000 1.301 396 G CA -0.029 45.080 45.100 0.015 0.000 0.816 396 G HN 1.788 nan 8.290 nan 0.000 0.595 397 G N -1.309 107.514 108.800 0.038 0.000 2.146 397 G HA2 0.522 4.426 3.960 -0.094 0.000 0.261 397 G HA3 0.522 4.426 3.960 -0.094 0.000 0.261 397 G C 0.488 175.439 174.900 0.084 0.000 1.745 397 G CA 0.143 45.266 45.100 0.038 0.000 0.905 397 G HN 1.249 nan 8.290 nan 0.000 0.746 398 L N 0.392 121.707 121.223 0.153 0.000 2.127 398 L HA 0.221 4.505 4.340 -0.094 0.000 0.203 398 L C 1.741 178.661 176.870 0.083 0.000 1.080 398 L CA 1.643 56.560 54.840 0.128 0.000 0.768 398 L CB -0.149 42.015 42.059 0.175 0.000 0.924 398 L HN 0.757 nan 8.230 nan 0.000 0.444 399 T N -5.372 109.250 114.554 0.114 0.000 2.876 399 T HA 0.202 4.496 4.350 -0.094 0.000 0.289 399 T C 0.338 175.087 174.700 0.082 0.000 1.014 399 T CA -0.668 61.483 62.100 0.086 0.000 0.986 399 T CB 1.732 70.657 68.868 0.095 0.000 1.021 399 T HN 0.122 nan 8.240 nan 0.000 0.458 400 Y N 3.019 123.284 120.300 -0.058 0.000 2.165 400 Y HA -0.121 4.376 4.550 -0.090 0.000 0.286 400 Y C 2.648 178.494 175.900 -0.090 0.000 1.155 400 Y CA 2.304 60.348 58.100 -0.093 0.000 1.164 400 Y CB -0.697 37.681 38.460 -0.136 0.000 0.978 400 Y HN 0.762 nan 8.280 nan 0.000 0.513 401 S N -0.513 115.175 115.700 -0.020 0.000 2.380 401 S HA -0.385 4.028 4.470 -0.094 0.000 0.229 401 S C 2.031 176.561 174.600 -0.116 0.000 1.050 401 S CA 1.840 59.984 58.200 -0.093 0.000 1.100 401 S CB -0.896 62.310 63.200 0.011 0.000 0.984 401 S HN 0.804 nan 8.310 nan 0.000 0.434 402 H N -0.098 118.894 119.070 -0.130 0.000 2.319 402 H HA -0.094 4.404 4.556 -0.097 0.000 0.299 402 H C 2.115 177.358 175.328 -0.142 0.000 1.092 402 H CA 1.731 57.713 56.048 -0.110 0.000 1.302 402 H CB -0.164 29.567 29.762 -0.052 0.000 1.373 402 H HN 0.246 nan 8.280 nan 0.000 0.497 403 V N 1.498 121.232 119.914 -0.299 0.000 2.255 403 V HA -0.265 3.799 4.120 -0.094 0.000 0.247 403 V C 2.692 178.600 176.094 -0.311 0.000 1.051 403 V CA 2.164 64.266 62.300 -0.331 0.000 1.018 403 V CB -0.588 31.089 31.823 -0.244 0.000 0.641 403 V HN 0.404 nan 8.190 nan 0.000 0.445 404 K N -0.086 119.985 120.400 -0.549 0.000 1.977 404 K HA -0.222 4.041 4.320 -0.094 0.000 0.218 404 K C 2.170 178.607 176.600 -0.272 0.000 1.051 404 K CA 2.343 58.241 56.287 -0.649 0.000 0.953 404 K CB -0.473 31.440 32.500 -0.977 0.000 0.727 404 K HN 0.360 nan 8.250 nan 0.000 0.445 405 I N 1.179 121.623 120.570 -0.210 0.000 2.181 405 I HA -0.378 3.736 4.170 -0.094 0.000 0.247 405 I C 2.460 178.546 176.117 -0.052 0.000 1.081 405 I CA 1.619 62.866 61.300 -0.088 0.000 1.340 405 I CB -0.297 37.678 38.000 -0.042 0.000 1.036 405 I HN 0.368 nan 8.210 nan 0.000 0.417 406 A N 0.989 123.756 122.820 -0.088 0.000 1.835 406 A HA -0.194 4.070 4.320 -0.094 0.000 0.215 406 A C 2.273 179.811 177.584 -0.077 0.000 1.199 406 A CA 1.878 53.851 52.037 -0.107 0.000 0.615 406 A CB -0.814 18.037 19.000 -0.248 0.000 0.838 406 A HN 0.509 nan 8.150 nan 0.000 0.444 407 I N -1.159 119.411 120.570 -0.000 0.000 2.830 407 I HA -0.119 3.995 4.170 -0.094 0.000 0.263 407 I C 2.019 178.262 176.117 0.210 0.000 1.230 407 I CA 1.432 62.789 61.300 0.095 0.000 1.480 407 I CB -1.901 36.288 38.000 0.316 0.000 1.095 407 I HN 0.323 nan 8.210 nan 0.000 0.455 408 C N 1.068 120.509 119.300 0.236 0.000 2.436 408 C HA -0.145 4.259 4.460 -0.094 0.000 0.277 408 C C 3.285 178.349 174.990 0.125 0.000 1.241 408 C CA 1.692 60.868 59.018 0.264 0.000 1.721 408 C CB -1.129 26.718 27.740 0.178 0.000 2.043 408 C HN 0.715 nan 8.230 nan 0.000 0.472 409 S N 0.419 116.144 115.700 0.041 0.000 2.392 409 S HA -0.207 4.207 4.470 -0.094 0.000 0.232 409 S C 1.926 176.510 174.600 -0.028 0.000 1.041 409 S CA 1.781 59.985 58.200 0.007 0.000 1.026 409 S CB -0.304 62.883 63.200 -0.021 0.000 0.845 409 S HN 0.626 nan 8.310 nan 0.000 0.465 410 A N 0.712 123.463 122.820 -0.116 0.000 1.873 410 A HA 0.026 4.290 4.320 -0.094 0.000 0.215 410 A C 2.027 179.567 177.584 -0.073 0.000 1.186 410 A CA 1.481 53.364 52.037 -0.257 0.000 0.616 410 A CB -0.686 17.831 19.000 -0.805 0.000 0.823 410 A HN 0.537 nan 8.150 nan 0.000 0.442 411 I N 0.379 120.972 120.570 0.037 0.000 2.252 411 I HA -0.191 3.923 4.170 -0.094 0.000 0.245 411 I C 2.020 178.170 176.117 0.055 0.000 1.102 411 I CA 1.805 63.150 61.300 0.075 0.000 1.385 411 I CB -0.551 37.492 38.000 0.071 0.000 1.064 411 I HN 0.451 nan 8.210 nan 0.000 0.414 412 D N 0.648 121.086 120.400 0.063 0.000 2.106 412 D HA -0.253 4.331 4.640 -0.094 0.000 0.191 412 D C 2.039 178.353 176.300 0.025 0.000 0.997 412 D CA 1.636 55.666 54.000 0.049 0.000 0.834 412 D CB -0.055 40.776 40.800 0.052 0.000 0.956 412 D HN 0.385 nan 8.370 nan 0.000 0.448 413 E N -0.685 119.520 120.200 0.009 0.000 2.409 413 E HA -0.053 4.241 4.350 -0.094 0.000 0.198 413 E C 1.314 177.904 176.600 -0.017 0.000 1.024 413 E CA 0.057 56.450 56.400 -0.010 0.000 0.861 413 E CB 0.027 29.711 29.700 -0.027 0.000 0.788 413 E HN 0.425 nan 8.360 nan 0.000 0.521 414 L N 1.249 122.471 121.223 -0.003 0.000 2.682 414 L HA 0.037 4.321 4.340 -0.094 0.000 0.240 414 L C 1.058 177.929 176.870 0.002 0.000 1.178 414 L CA -0.296 54.544 54.840 0.000 0.000 0.970 414 L CB -0.401 41.675 42.059 0.028 0.000 1.179 414 L HN 0.140 nan 8.230 nan 0.000 0.435 415 I N -0.021 120.550 120.570 0.003 0.000 2.212 415 I HA 0.589 4.703 4.170 -0.094 0.000 0.285 415 I C 0.557 176.671 176.117 -0.005 0.000 1.116 415 I CA 0.301 61.603 61.300 0.004 0.000 1.644 415 I CB -0.866 37.140 38.000 0.010 0.000 1.485 415 I HN 0.369 nan 8.210 nan 0.000 0.728 416 E N 0.000 120.194 120.200 -0.009 0.000 2.725 416 E HA 0.000 4.294 4.350 -0.094 0.000 0.291 416 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 416 E CB 0.000 29.688 29.700 -0.020 0.000 0.812 416 E HN 0.000 nan 8.360 nan 0.000 0.440